# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_alpha-RT
_database_code_depnum_ccdc_archive 'CCDC 1582828'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br2 Fe N10'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P c a n'
_space_group_name_Hall           '-P 2n 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   8.707(3)
_cell_length_b                   14.128(4)
_cell_length_c                   16.875(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2075.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2476
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.6663
_cell_measurement_theta_min      3.0017
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9618
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1097
_reflns_number_total             1717
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+9.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed U12: Fe1(0)
 Fixed U13: Fe1(0)
 Fixed Uiso: H1(0.052) H7A(0.104) H7B(0.104) H2(0.078) H6A(0.086) H6B(0.086)
 H4(0.069) H3(0.069)
 Fixed X: H1(0.5124) H7A(1.0203) H7B(0.9322) H2(0.8058) H6A(0.8568)
 H6B(0.6901) H4(0.767) H3(0.6596)
 Fixed Y: Fe1(0.5) H1(0.3985) H7A(0.4333) H7B(0.4136) H2(0.4438) H6A(0.2902)
 H6B(0.3082) H4(0.1654) H3(0.135)
 Fixed Z: Fe1(0.25) H1(0.4126) H7A(0.2107) H7B(0.2903) H2(0.1415) H6A(0.1919)
 H6B(0.1598) H4(0.2861) H3(0.4064)
;
_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
Br1 Br 0.48506(11) 0.24625(7) 0.51817(5) 0.0751(3) Uani 1 1 d . . . . .
Fe1 Fe 0.60587(16) 0.5000 0.2500 0.0420(4) Uani 1 2 d S T P . .
N1 N 0.6234(6) 0.3674(4) 0.3156(3) 0.0440(14) Uani 1 1 d . . . . .
N4 N 0.2210(7) 0.4327(5) 0.0942(3) 0.0675(19) Uani 1 1 d . . . . .
C9 C 0.2110(8) 0.4655(5) 0.0231(4) 0.0513(18) Uani 1 1 d . . . . .
C1 C 0.5635(7) 0.3502(5) 0.3859(4) 0.0434(17) Uani 1 1 d . . . . .
H1 H 0.5124 0.3985 0.4126 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6987(8) 0.2996(6) 0.2795(4) 0.0482(18) Uani 1 1 d . . . . .
C7 C 0.9295(8) 0.4493(6) 0.2412(6) 0.087(3) Uani 1 1 d . . . . .
H7A H 1.0203 0.4333 0.2107 0.104 Uiso 1 1 calc R . . . .
H7B H 0.9322 0.4136 0.2903 0.104 Uiso 1 1 calc R . . . .
N3 N 0.4443(7) 0.4436(5) 0.1736(4) 0.0570(17) Uani 1 1 d . . . . .
N2 N 0.7938(7) 0.4244(5) 0.1969(3) 0.0650(19) Uani 1 1 d . . . . .
H2 H 0.8058 0.4438 0.1415 0.078 Uiso 1 1 calc R . . . .
C2 C 0.5748(8) 0.2641(5) 0.4201(4) 0.0451(17) Uani 1 1 d . . . . .
C6 C 0.7627(10) 0.3253(7) 0.2010(4) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.8568 0.2902 0.1919 0.086 Uiso 1 1 calc R . . . .
H6B H 0.6901 0.3082 0.1598 0.086 Uiso 1 1 calc R . . . .
N5 N 0.1903(9) 0.4922(6) -0.0374(4) 0.085(2) Uani 1 1 d . . . . .
C4 C 0.7132(9) 0.2127(5) 0.3127(4) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.7670 0.1654 0.2861 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3424(9) 0.4405(5) 0.1333(4) 0.0449(17) Uani 1 1 d . . . . .
C3 C 0.6506(9) 0.1945(5) 0.3834(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.6596 0.1350 0.4064 0.069 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0900(7) 0.0787(6) 0.0566(5) 0.0265(5) 0.0100(5) -0.0116(6)
Fe1 0.0396(7) 0.0546(8) 0.0318(6) 0.0093(7) 0.000 0.000
N1 0.048(3) 0.051(3) 0.033(3) 0.007(3) -0.003(3) 0.006(3)
N4 0.056(4) 0.102(5) 0.045(3) 0.019(4) -0.013(3) -0.024(4)
C9 0.051(5) 0.059(5) 0.044(4) -0.006(4) 0.002(4) 0.006(4)
C1 0.044(4) 0.047(4) 0.039(4) 0.003(3) -0.004(3) -0.005(3)
C5 0.050(4) 0.061(5) 0.034(4) -0.009(3) -0.007(3) 0.008(4)
C7 0.046(5) 0.148(9) 0.067(5) 0.056(8) 0.012(5) 0.016(5)
N3 0.064(4) 0.061(4) 0.047(4) 0.008(3) -0.007(3) -0.011(3)
N2 0.057(4) 0.103(6) 0.035(3) 0.025(4) 0.007(3) 0.021(4)
C2 0.045(4) 0.053(5) 0.038(3) 0.008(4) -0.009(3) -0.008(3)
C6 0.084(6) 0.098(7) 0.033(4) 0.004(4) 0.009(4) 0.040(6)
N5 0.088(5) 0.120(7) 0.047(4) 0.018(4) 0.004(4) 0.023(5)
C4 0.071(5) 0.049(4) 0.052(4) -0.011(4) -0.012(4) 0.013(4)
C8 0.056(5) 0.041(4) 0.038(4) 0.004(3) 0.001(4) -0.007(4)
C3 0.067(5) 0.045(4) 0.060(5) 0.009(4) -0.013(4) 0.003(4)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.848(6) . ?
Fe1 N1 2.181(5) 3_565 ?
Fe1 N1 2.181(5) . ?
Fe1 N3 2.067(6) 3_565 ?
Fe1 N3 2.067(6) . ?
Fe1 N2 2.150(6) . ?
Fe1 N2 2.150(6) 3_565 ?
N1 C1 1.319(8) . ?
N1 C5 1.311(8) . ?
N4 C9 1.289(9) . ?
N4 C8 1.251(9) . ?
C9 N5 1.104(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.349(9) . ?
C5 C6 1.483(10) . ?
C5 C4 1.356(10) . ?
C7 C7 1.463(19) 3_565 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.441(10) . ?
N3 C8 1.119(8) . ?
N2 H2 0.9800 . ?
N2 C6 1.428(10) . ?
C2 C3 1.337(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.336(10) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.0(3) . 3_565 ?
N3 Fe1 N1 93.6(2) . 3_565 ?
N3 Fe1 N1 91.9(2) 3_565 3_565 ?
N3 Fe1 N1 93.6(2) 3_565 . ?
N3 Fe1 N1 91.9(2) . . ?
N3 Fe1 N3 94.3(4) 3_565 . ?
N3 Fe1 N2 93.8(3) . . ?
N3 Fe1 N2 165.7(2) . 3_565 ?
N3 Fe1 N2 93.8(3) 3_565 3_565 ?
N3 Fe1 N2 165.7(2) 3_565 . ?
N2 Fe1 N1 74.4(2) 3_565 3_565 ?
N2 Fe1 N1 99.3(2) . 3_565 ?
N2 Fe1 N1 74.4(2) . . ?
N2 Fe1 N1 99.3(2) 3_565 . ?
N2 Fe1 N2 80.9(4) 3_565 . ?
C1 N1 Fe1 126.0(5) . . ?
C5 N1 Fe1 115.3(4) . . ?
C5 N1 C1 118.8(6) . . ?
C8 N4 C9 121.1(7) . . ?
N5 C9 N4 174.5(9) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(7) . . ?
C2 C1 H1 119.3 . . ?
N1 C5 C6 115.1(7) . . ?
N1 C5 C4 121.2(6) . . ?
C4 C5 C6 123.7(7) . . ?
C7 C7 H7A 109.6 3_565 . ?
C7 C7 H7B 109.6 3_565 . ?
H7A C7 H7B 108.1 . . ?
N2 C7 C7 110.1(6) . 3_565 ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 N3 Fe1 159.0(7) . . ?
Fe1 N2 H2 109.9 . . ?
C7 N2 Fe1 106.6(5) . . ?
C7 N2 H2 109.9 . . ?
C6 N2 Fe1 108.8(5) . . ?
C6 N2 C7 111.7(6) . . ?
C6 N2 H2 109.9 . . ?
C1 C2 Br1 118.3(6) . . ?
C3 C2 Br1 121.6(6) . . ?
C3 C2 C1 120.1(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
N2 C6 C5 110.8(6) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
N3 C8 N4 173.9(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.9 . . ?

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
Br1 C2 C3 C4 -179.7(6) . . . . ?
Fe1 N1 C1 C2 176.9(5) . . . . ?
Fe1 N1 C5 C6 1.5(8) . . . . ?
Fe1 N1 C5 C4 -177.7(6) . . . . ?
Fe1 N2 C6 C5 -42.6(7) . . . . ?
N1 C1 C2 Br1 -179.2(5) . . . . ?
N1 C1 C2 C3 1.4(10) . . . . ?
N1 C5 C6 N2 27.7(9) . . . . ?
N1 C5 C4 C3 -0.1(12) . . . . ?
C1 N1 C5 C6 -179.7(6) . . . . ?
C1 N1 C5 C4 1.1(10) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C5 N1 C1 C2 -1.8(10) . . . . ?
C5 C4 C3 C2 -0.3(11) . . . . ?
C7 C7 N2 Fe1 -41.9(9) 3_565 . . . ?
C7 C7 N2 C6 -160.7(8) 3_565 . . . ?
C7 N2 C6 C5 74.9(8) . . . . ?
C6 C5 C4 C3 -179.2(7) . . . . ?
C4 C5 C6 N2 -153.2(7) . . . . ?

_shelx_res_file                  
;
    d161107f_0m.res created by SHELXL-2014/7

TITL
CELL 0.71076 8.7068 14.1279 16.8754 90 90 90
ZERR 4 0.0028 0.0038 0.0048 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,0.5+Z
SYMM +X,-Y,0.5-Z
SYMM 0.5-X,0.5+Y,-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40

L.S. 4
PLAN  20
TEMP 24.85
MORE -1
BOND $H
CONF
fmap 2
acta
OMIT 4 12 11
OMIT 1 13 12
OMIT 2 12 13
OMIT 5 11 11
OMIT 2 11 14
REM <olex2.extras>
REM <HklSrc "%.\\d161107f_0m.hkl">
REM </olex2.extras>

WGHT    0.024100    9.564900
FVAR       0.30890
BR1   3    0.485057    0.246246    0.518171    11.00000    0.09005    0.07866 =
         0.05657    0.02648    0.00999   -0.01162
FE1   4    0.605866    0.500000    0.250000    10.50000    0.03961    0.05460 =
         0.03184    0.00933    0.00000    0.00000
N1    5    0.623364    0.367414    0.315585    11.00000    0.04808    0.05128 =
         0.03252    0.00735   -0.00293    0.00591
N4    5    0.221027    0.432673    0.094210    11.00000    0.05610    0.10177 =
         0.04465    0.01874   -0.01329   -0.02395
C9    1    0.210953    0.465543    0.023134    11.00000    0.05092    0.05852 =
         0.04434   -0.00555    0.00247    0.00636
C1    1    0.563503    0.350233    0.385919    11.00000    0.04390    0.04689 =
         0.03937    0.00343   -0.00350   -0.00490
AFIX  43
H1    2    0.512382    0.398482    0.412561    11.00000   -1.20000
AFIX   0
C5    1    0.698673    0.299603    0.279524    11.00000    0.04988    0.06131 =
         0.03353   -0.00861   -0.00654    0.00803
C7    1    0.929452    0.449290    0.241189    11.00000    0.04593    0.14814 =
         0.06679    0.05615    0.01172    0.01604
AFIX  23
H7A   2    1.020260    0.433291    0.210702    11.00000   -1.20000
H7B   2    0.932195    0.413568    0.290256    11.00000   -1.20000
AFIX   0
N3    5    0.444325    0.443626    0.173620    11.00000    0.06360    0.06050 =
         0.04679    0.00837   -0.00694   -0.01129
N2    5    0.793821    0.424393    0.196895    11.00000    0.05711    0.10271 =
         0.03524    0.02502    0.00725    0.02089
AFIX  13
H2    2    0.805766    0.443759    0.141473    11.00000   -1.20000
AFIX   0
C2    1    0.574841    0.264140    0.420056    11.00000    0.04473    0.05282 =
         0.03774    0.00814   -0.00879   -0.00791
C6    1    0.762719    0.325301    0.200970    11.00000    0.08444    0.09792 =
         0.03331    0.00376    0.00876    0.04012
AFIX  23
H6A   2    0.856820    0.290188    0.191881    11.00000   -1.20000
H6B   2    0.690067    0.308185    0.159817    11.00000   -1.20000
AFIX   0
N5    5    0.190311    0.492211   -0.037428    11.00000    0.08779    0.11966 =
         0.04747    0.01849    0.00360    0.02310
C4    1    0.713247    0.212650    0.312656    11.00000    0.07124    0.04896 =
         0.05155   -0.01097   -0.01157    0.01341
AFIX  43
H4    2    0.767005    0.165442    0.286089    11.00000   -1.20000
AFIX   0
C8    1    0.342357    0.440534    0.133324    11.00000    0.05579    0.04105 =
         0.03780    0.00424    0.00096   -0.00687
C3    1    0.650648    0.194520    0.383354    11.00000    0.06729    0.04503 =
         0.06046    0.00894   -0.01310    0.00283
AFIX  43
H3    2    0.659600    0.134993    0.406424    11.00000   -1.20000
AFIX   0
HKLF 4

REM
REM R1 =  0.0439 for    1097 Fo > 4sig(Fo)  and  0.0849 for all    1717 data
REM    141 parameters refined using      0 restraints

END

WGHT      0.0241      9.5649

REM Highest difference peak  0.725,  deepest hole -0.796,  1-sigma level  0.116
Q1    1   0.4995  0.2027  0.4795  11.00000  0.05    0.72
Q2    1   0.2946  0.2445  0.5395  11.00000  0.05    0.43
Q3    1   0.7819  0.4790  0.2409  11.00000  0.05    0.39
Q4    1   0.5213  0.0710  0.4816  11.00000  0.05    0.38
Q5    1   0.2680  0.4208  0.2081  11.00000  0.05    0.37
Q6    1   0.0030  0.5173 -0.0819  11.00000  0.05    0.37
Q7    1   0.7082  0.2430  0.4791  11.00000  0.05    0.36
Q8    1   0.7716  0.2525  0.1101  11.00000  0.05    0.36
Q9    1   0.9645  0.3001  0.2435  11.00000  0.05    0.36
Q10   1   0.6821  0.2386  0.5425  11.00000  0.05    0.36
Q11   1   0.7492  0.4727  0.1737  11.00000  0.05    0.35
Q12   1   0.5570  0.4010  0.2977  11.00000  0.05    0.35
Q13   1   0.4993  0.1323  0.5182  11.00000  0.05    0.34
Q14   1   0.4482  0.4662  0.3858  11.00000  0.05    0.34
Q15   1   0.7658  0.3126  0.4557  11.00000  0.05    0.34
Q16   1   1.0029  0.2785  0.1684  11.00000  0.05    0.34
Q17   1   0.7686  0.4624  0.2968  11.00000  0.05    0.34
Q18   1   0.5135  0.2423  0.2602  11.00000  0.05    0.33
Q19   1   0.5093  0.2381  0.3240  11.00000  0.05    0.33
Q20   1   0.0439  0.5217 -0.0244  11.00000  0.05    0.33
;
_shelx_res_checksum              98315
_shelx_hkl_file                  
;
   2   0   0 658.725 18.1477   1
  -2   0   0 663.176 18.2382   1
  -3   0   0 3.45254 6.11655   1
   3   0   0 -2.8060 5.64720   1
   4   0   0 875.064 25.6860   1
  -4   0   0 903.410 26.0041   1
  -5   0   0 5.31147 8.00488   1
   5   0   0 7.13416 7.39241   1
  -6   0   0 30.4001 9.78747   1
   6   0   0 23.6991 8.44600   1
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   7   0   0 -13.100 9.72996   1
   8   0   0 14.7669 10.0685   1
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   9   0   0 10.5883 11.9917   1
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  10   0   0 42.2359 12.1308   1
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   3  -1   0 126.536 10.3107   1
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   4  -1   0 -1.8286 5.87673   1
  -5   1   0 1444.77 38.9928   1
   5  -1   0 1431.17 39.0944   1
   5   1   0 1376.63 38.7495   1
  -5  -1   0 1412.76 39.0331   1
   6  -1   0 -6.7169 7.92038   1
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   6   1   0 -2.4072 7.60682   1
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   7   1   0 76.6350 10.8432   1
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   8   1   0 -2.6456 9.90803   1
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   3   3   0 7.44005 5.59111   1
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   5  -3   0 220.035 15.4814   1
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   7   3   0 75.9202 12.1700   1
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   9  -3   0 25.5785 11.7798   1
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   9   3   0 16.8095 14.0305   1
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   7  -8   0 6.93445 10.6281   1
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   8   8   0 124.189 16.8630   1
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   0 -12   0 311.314 19.1922   1
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  -3  -7 -16 -0.2749 8.06820   1
   3   7  16 2.42911 6.09968   1
  -3  -7  16 -17.344 15.4876   1
  -3   7 -16 2.72803 12.9363   1
  -4  -7 -16 10.8228 8.63434   1
   4   7  16 28.4687 7.58387   1
  -4  -7  16 29.1199 10.8059   1
  -4  -7  16 29.9653 14.0749   1
   0  -8  16 -9.3949 13.6580   1
   1  -8  16 -7.9984 13.5785   1
  -1  -8  16 9.82999 14.2416   1
  -1   8 -16 11.2061 12.0035   1
   2  -8  16 -1.2248 16.1824   1
  -2  -8 -16 7.55839 6.22728   1
  -2   8 -16 40.4011 13.9569   1
  -2  -8  16 4.86070 13.6086   1
   2   8  16 12.7141 4.28902   1
  -3  -8 -16 4.64202 7.87216   1
  -3  -8  16 22.5701 13.1245   1
   3   8  16 21.8409 5.42591   1
   0  -9  16 48.5143 14.4045   1
   1  -9  16 -12.911 11.8115   1
  -1  -9  16 -1.6358 12.8683   1
  -1   9 -16 -5.1541 11.2289   1
  -2  -9  16 412.228 22.9755   1
   0   0 -17 9.06065 10.9701   1
   0   0  17 8.27937 9.37881   1
   1   0  17 -4.5005 9.21186   1
  -1   0 -17 1.76582 9.14666   1
   2   0  17 67.1741 11.6747   1
  -2   0 -17 75.2822 11.4267   1
  -3   0  17 -14.358 9.88836   1
  -3   0 -17 -13.382 8.88795   1
   3   0  17 -6.4604 9.65325   1
  -3   0  17 -0.7035 8.79948   1
   4   0  17 69.3328 12.9472   1
  -4   0 -17 55.0593 11.6171   1
  -4   0  17 95.4075 13.8362   1
  -4   0  17 86.4725 11.8441   1
  -5   0  17 28.9355 6.92935   1
   5   0  17 -10.625 11.1059   1
   0  -1  17 -3.9519 9.25046   1
   0  -1 -17 1.79894 9.76947   1
   0   1  17 -5.7443 8.80570   1
   0   1 -17 -2.3615 10.4418   1
  -1  -1 -17 5.54457 10.6469   1
   1  -1  17 15.6648 10.8225   1
  -1   1  17 12.6888 8.33572   1
   1   1  17 12.4354 10.5026   1
  -1  -1  17 9.39188 9.46630   1
  -1   1 -17 4.62445 9.78807   1
   2  -1  17 -9.0714 10.0094   1
  -2  -1 -17 3.18256 8.76191   1
  -2   1  17 2.55838 8.28253   1
  -2  -1  17 -2.1948 9.55917   1
   2   1  17 2.12131 9.18509   1
  -2   1 -17 -11.511 9.99892   1
  -3   1  17 46.4364 9.60243   1
  -3  -1 -17 36.8188 10.5673   1
  -3   1  17 78.0770 12.8154   1
   3  -1  17 51.6161 15.1713   1
  -3  -1  17 53.2107 9.48907   1
   3   1  17 50.7480 11.5107   1
  -3  -1  17 41.2932 11.4245   1
  -3   1 -17 38.5788 11.1305   1
  -4  -1 -17 -7.4704 9.29254   1
  -4   1  17 -15.669 12.5922   1
  -4   1  17 6.21272 8.99163   1
  -4   1 -17 -4.0577 10.3036   1
  -4  -1  17 13.4518 7.56017   1
  -4  -1  17 2.31845 11.1673   1
  -5  -1 -17 26.7672 11.4471   1
  -5   1  17 9.94609 6.43193   1
  -5   1  17 -17.351 8.29978   1
   5  -1  17 -6.4366 10.5985   1
   5   1  17 -12.049 10.6579   1
  -5   1 -17 -13.993 10.4997   1
  -5  -1  17 -7.8476 10.2820   1
  -5  -1  17 23.1080 8.02382   1
   0  -2  17 -10.790 10.0810   1
   0   2 -17 6.94557 10.9875   1
   0   2  17 -1.2723 7.67582   1
   0  -2 -17 5.09341 8.59922   1
   1  -2  17 -6.8926 10.9086   1
  -1  -2 -17 -3.2386 8.61625   1
  -1   2  17 -3.7009 7.34838   1
  -1   2 -17 5.35438 10.5472   1
   1   2  17 -15.136 8.16741   1
  -1  -2  17 -6.8940 10.0234   1
  -2   2  17 4.55667 7.16069   1
  -2  -2 -17 -2.6403 8.45114   1
   2  -2  17 4.82059 11.3759   1
   2   2  17 10.3183 9.57955   1
  -2  -2  17 12.7594 11.0262   1
  -2   2 -17 2.17867 9.88311   1
  -3  -2 -17 -2.6254 9.39172   1
  -3   2  17 -6.8970 7.00706   1
   3  -2  17 5.52390 12.3181   1
  -3   2  17 5.08593 5.72137   1
  -3  -2  17 -2.1588 10.6091   1
   3   2  17 -7.5905 9.29903   1
  -3   2 -17 17.9754 11.0054   1
  -4  -2 -17 14.5720 9.96345   1
   4  -2  17 6.40957 11.1000   1
  -4   2  17 12.4456 6.24421   1
  -4   2 -17 -9.2529 11.1526   1
  -4  -2  17 25.7964 13.3204   1
  -4  -2  17 11.3147 8.01665   1
   4   2  17 -5.9510 10.4404   1
  -5  -2 -17 -5.9468 10.2183   1
  -5  -2  17 8.14729 12.0542   1
  -5   2 -17 14.1886 11.8679   1
   0   3  17 -4.6687 7.20025   1
   0  -3  17 -3.4685 10.5441   1
   0   3 -17 -1.0917 10.8855   1
  -1   3  17 2.05381 6.90888   1
  -1  -3 -17 1.51666 8.07197   1
   1  -3  17 7.34734 11.4745   1
   1   3  17 5.10301 8.03342   1
  -1   3 -17 10.4622 10.2669   1
  -1  -3  17 -4.5508 11.0040   1
  -2   3  17 8.92137 5.16060   1
  -2   3  17 -2.6429 6.55661   1
  -2  -3 -17 5.23187 9.73269   1
   2  -3  17 1.34647 17.0258   1
  -2   3 -17 -0.2658 10.7311   1
  -2  -3  17 3.50327 12.3997   1
   2   3  17 -4.6156 9.16208   1
  -3   3  17 9.00168 6.44327   1
  -3  -3 -17 21.9423 9.16953   1
  -3   3  17 30.4548 5.71339   1
   3  -3  17 39.1551 12.5731   1
  -3   3 -17 6.51185 11.4177   1
  -3  -3  17 -1.2424 11.6424   1
   3   3  17 20.0353 10.0211   1
  -4   3  17 5.20101 6.42647   1
   4  -3  17 -5.1509 12.4372   1
  -4   3  17 11.4641 4.75398   1
  -4  -3 -17 3.91462 10.1156   1
   4   3  17 10.4272 9.71106   1
  -4  -3  17 18.8378 9.51029   1
  -4  -3  17 -9.4095 13.5669   1
  -4   3 -17 -23.489 11.0400   1
   0   4  17 -12.091 6.49787   1
   0   4 -17 1.45639 11.5788   1
  -1   4  17 1.59541 6.15571   1
  -1  -4 -17 -1.0500 7.62078   1
   1  -4  17 17.1320 13.0545   1
   1   4  17 -4.5086 7.16394   1
  -1   4 -17 -9.1800 10.8586   1
  -1  -4  17 -15.673 16.4729   1
  -2   4  17 78.1804 7.29757   1
  -2  -4 -17 58.9819 9.22521   1
   2  -4  17 93.4681 15.4926   1
   2   4  17 93.7134 14.5138   1
  -2   4 -17 57.4758 13.1552   1
  -3   4  17 10.0130 3.95103   1
  -3   4  17 -11.107 5.30799   1
  -3  -4 -17 -0.3442 8.70579   1
   3  -4  17 5.53217 13.1244   1
  -3   4 -17 -1.0733 11.0454   1
   3   4  17 -8.4528 7.95861   1
  -3  -4  17 -13.617 12.3410   1
  -4   4  17 17.0237 6.11480   1
  -4  -4 -17 15.3283 9.86722   1
   4  -4  17 34.6784 15.2800   1
  -4  -4  17 48.8710 10.1779   1
   4   4  17 26.9432 9.12265   1
  -4   4 -17 25.0681 12.2657   1
  -4  -4  17 51.3155 14.3780   1
   0   5  17 -11.784 5.31564   1
   0  -5  17 -5.3090 12.6773   1
  -1   5  17 -7.1479 5.18904   1
  -1  -5 -17 -9.7772 7.24399   1
   1  -5  17 -16.265 12.7251   1
  -1   5 -17 -9.7389 11.0299   1
   1   5  17 -13.261 5.89763   1
  -3   5  17 101.426 6.03328   1
  -4  -5 -17 -0.0938 8.86789   1
  -4   5 -17 2.92971 11.8577   1
  -4  -5  17 -21.879 13.4126   1
   0   6  17 -6.8868 3.88541   1
   0  -6  17 -24.479 13.1069   1
   1  -6  17 7.18545 14.1277   1
  -1  -6 -17 6.95965 6.97986   1
  -1   6 -17 19.9898 12.4848   1
  -1  -6  17 -2.2493 12.7676   1
  -2  -6 -17 -2.8364 7.17593   1
   2  -6  17 -11.248 14.7559   1
  -2  -6  17 -4.6238 13.6402   1
   2   6  17 14.4262 5.98804   1
  -2   6 -17 28.7650 13.2532   1
  -3  -6 -17 -8.0080 7.80607   1
   3  -6  17 -28.368 14.1472   1
   3   6  17 -3.8689 6.85358   1
  -3  -6  17 -23.108 13.0603   1
  -3   6 -17 27.8448 13.7476   1
   0  -7  17 -24.729 12.1723   1
  -1  -7 -17 21.4991 6.65867   1
   1  -7  17 -8.0040 13.7804   1
  -1  -7  17 13.8973 13.7284   1
  -1   7 -17 33.0545 12.8773   1
   1   7  17 16.6305 4.19081   1
  -2  -7 -17 -1.6384 6.50784   1
   2  -7  17 4.68934 14.3790   1
  -2  -7  17 -8.0602 13.9358   1
   2   7  17 1.89583 5.48272   1
  -2   7 -17 -9.9696 11.5178   1
   0  -8  17 -5.4838 12.2845   1
   1  -8  17 7.54618 11.7461   1
  -1  -8  17 2.18848 10.3673   1
   0   0 -18 445.412 23.9356   1
   0   0  18 374.501 22.6130   1
  -1   0 -18 -13.453 9.20240   1
   1   0  18 -14.102 9.64388   1
  -2   0 -18 8.81130 9.23668   1
   2   0  18 -9.9737 10.2082   1
  -2   0  18 1.66129 8.74800   1
  -3   0  18 5.55639 6.72140   1
  -3   0  18 -13.573 8.31831   1
  -3   0 -18 -18.295 9.16220   1
  -4   0 -18 0.50217 10.6795   1
   4   0  18 -18.538 10.5661   1
  -4   0  18 5.25036 7.10058   1
   0  -1  18 43.5513 10.3962   1
   0   1 -18 57.5600 10.9330   1
   0  -1 -18 43.5015 10.4284   1
   0   1  18 40.3360 9.86944   1
  -1  -1 -18 -2.8595 8.76622   1
  -1   1  18 -10.947 15.8134   1
   1  -1  18 7.43600 10.7769   1
  -1   1 -18 11.2919 10.3950   1
   1   1  18 8.34261 8.97963   1
  -1  -1  18 -1.2170 9.47466   1
  -2  -1 -18 72.7905 10.7640   1
   2  -1  18 100.585 13.2140   1
   2   1  18 99.0836 11.5784   1
  -2  -1  18 104.399 11.9831   1
  -2   1 -18 66.2766 11.4641   1
  -3  -1 -18 6.43842 9.10800   1
   3  -1  18 3.19941 10.3960   1
  -3   1  18 -3.9678 8.74382   1
  -3   1 -18 0.19388 9.99005   1
  -3  -1  18 10.2460 7.25738   1
   3   1  18 -3.7445 9.89529   1
  -3  -1  18 -16.459 9.88611   1
  -4   1  18 15.3954 8.01745   1
   4  -1  18 17.4769 11.3762   1
  -4  -1 -18 11.6689 9.72672   1
  -4  -1  18 37.4646 8.10174   1
   4   1  18 29.2356 10.7187   1
  -4   1 -18 1.76363 10.6215   1
  -4  -1  18 16.5658 9.35756   1
   0   2  18 -0.8407 7.80482   1
   0   2 -18 14.9264 10.3061   1
   0  -2  18 6.58050 9.99551   1
  -1   2  18 -13.094 7.50240   1
   1  -2  18 -4.0934 11.0891   1
  -1  -2 -18 11.5474 9.01256   1
  -1  -2  18 -11.190 9.49525   1
  -1   2 -18 6.27166 10.2056   1
   1   2  18 -10.330 9.12155   1
  -2   2  18 66.8325 8.67416   1
  -2  -2 -18 46.2584 10.3221   1
   2  -2  18 58.5342 12.6625   1
   2   2  18 62.5049 10.6168   1
  -2  -2  18 66.0993 11.1272   1
  -3  -2 -18 -0.5345 9.03904   1
   3  -2  18 -13.535 11.5617   1
  -3   2  18 -7.4488 6.75446   1
  -3  -2  18 -13.184 10.5739   1
  -3   2 -18 -2.6971 9.42857   1
  -4  -2 -18 27.9396 10.2676   1
  -4   2 -18 6.82962 10.5371   1
  -4  -2  18 61.4602 13.7624   1
   0   3  18 57.4024 8.69633   1
   0   3 -18 53.1631 12.0380   1
   0  -3  18 19.3050 23.7140   1
  -1   3  18 -6.8876 6.56024   1
   1  -3  18 -10.915 11.5456   1
  -1  -3 -18 -3.3255 8.65701   1
   1   3  18 -3.3995 8.04815   1
  -1   3 -18 13.2001 11.3476   1
  -1  -3  18 -2.9837 21.7668   1
  -2   3  18 34.3460 7.16960   1
  -2   3  18 67.6264 9.61649   1
  -2  -3 -18 32.3904 9.44437   1
   2   3  18 33.3818 8.92916   1
  -2   3 -18 38.3623 11.2929   1
  -3   3  18 8.00930 4.54219   1
  -3   3  18 -6.3757 5.86796   1
  -3   3 -18 8.58078 11.0053   1
   3   3  18 7.37064 9.04555   1
  -3  -3  18 17.0345 11.8079   1
   0   4 -18 297.411 23.6793   1
   0   4  18 221.020 14.6132   1
  -2   4  18 64.2654 7.31629   1
  -2  -4 -18 95.8350 17.4648   1
   2  -4  18 85.5767 14.9814   1
   2   4  18 67.2967 14.6689   1
  -2  -4  18 82.5708 14.2886   1
  -2   4 -18 49.7517 13.0438   1
  -3  -4 -18 -8.7553 7.78664   1
   3  -4  18 -9.1201 13.8856   1
  -3  -4  18 -1.0961 10.6893   1
  -3   4 -18 4.65056 11.2410   1
   3   4  18 -12.882 7.72591   1
   0  -5  18 168.961 21.8419   1
   0   5  18 146.533 11.9782   1
  -1  -5 -18 34.9927 8.63745   1
  -1   5  18 36.5220 6.21357   1
   1  -5  18 23.6520 14.5066   1
   1   5  18 46.1540 7.26875   1
  -1   5 -18 44.8210 12.8832   1
   2  -5  18 81.8532 15.5519   1
  -2  -5 -18 38.9209 8.55695   1
  -2   5  18 54.6299 7.44469   1
  -2  -5  18 59.8368 13.5300   1
   2   5  18 44.9697 8.01166   1
  -2   5 -18 63.1075 12.9109   1
   0  -6  18 -5.3886 13.0704   1
   0   6  18 0.55610 3.44717   1
   1  -6  18 -27.661 12.9304   1
  -1  -6 -18 -5.0760 6.84753   1
  -1   6 -18 9.10799 11.3646   1
  -2  -6 -18 16.2355 6.90998   1
   2  -6  18 -1.5704 12.2943   1
  -2  -6  18 -2.6691 13.5785   1
  -2   6 -18 10.8022 10.3941   1
  -1   0 -19 -5.6660 10.0748   1
   1   0  19 -7.3779 9.15934   1
  -1   0  19 -2.1336 7.88921   1
  -2   0 -19 -0.5700 8.70830   1
  -2   0  19 -14.245 7.72421   1
   0   1  19 -17.839 8.03798   1
   0  -1  19 4.59140 9.42037   1
   1  -1  19 28.1101 21.5600   1
  -1  -1 -19 32.4497 9.88486   1
  -1   1  19 6.94080 8.30489   1
  -1   1 -19 25.5258 10.8193   1
  -1  -1  19 28.6205 10.2544   1
   1   1  19 29.5577 9.46448   1
  -2  -1 -19 -4.2425 8.75049   1
  -2   1  19 -6.4764 7.35325   1
   2  -1  19 -17.127 9.82376   1
   2   1  19 -15.112 8.59101   1
  -2  -1  19 -4.9197 8.94541   1
  -2   1 -19 9.05131 10.3895   1
   0   2  19 -12.091 7.50911   1
   0  -2  19 -8.9312 11.3961   1
  -1   2  19 -9.4940 8.75769   1
  -1  -2 -19 -2.0711 8.99041   1
   1  -2  19 -16.385 10.2951   1
  -1   2 -19 -1.6422 10.6516   1
   1   2  19 -8.2231 7.97173   1
  -2   2  19 51.3033 8.26960   1
  -2  -2 -19 40.6049 9.66866   1
   2  -2  19 27.7423 11.2213   1
   2   2  19 41.3665 9.76482   1
  -2  -2  19 23.4518 14.2069   1
  -2   2 -19 21.5320 10.3101   1
   0  -3  19 2.96539 10.5641   1
  -1  -3 -19 13.6201 9.60774   1
   1  -3  19 -4.0001 10.9037   1
  -1   3  19 15.9721 6.97951   1
  -1   3 -19 36.5525 11.2906   1
   1   3  19 1.99585 8.51038   1
  -1  -3  19 -0.5923 10.1360   1
  -2  -3 -19 10.0448 8.36549   1
   2  -3  19 -6.7027 10.5589   1
  -2   3 -19 -6.3146 9.62849   1
   2   3  19 -5.4886 7.53421   1
  -2  -3  19 -8.8942 10.0992   1
   0  -4  19 -12.758 10.8231   1
  -1  -4 -19 10.2756 8.52991   1
   1  -4  19 -1.5898 12.1577   1
  -1   4  19 -8.6273 5.63758   1
  -1   4 -19 -1.2571 11.0763   1
  -1  -4  19 -3.0143 10.6481   1
   1   4  19 -14.915 6.65719   1
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details 'SADABS 2014/5'
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7451
 _exptl_absorpt_correction_T_min  0.5377
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71076    8.583   14.072   16.830   90.197   90.101   89.941
)
;
_shelx_hkl_checksum              48319
_shelx_SHELXL_version_number     2014/7
_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_gama-298K
_database_code_depnum_ccdc_archive 'CCDC 1816546'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br2 Fe N10'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.3713(8)
_cell_length_b                   7.8546(7)
_cell_length_c                   18.749(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.334(4)
_cell_angle_gamma                90
_cell_volume                     1076.64(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5923
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1395
_reflns_number_total             1955
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+2.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C3(H3)
;
_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
Br1 Br 0.19134(9) 0.35840(10) 0.48643(4) 0.0464(2) Uani 1 1 d . . . . .
Fe1 Fe 0.7500 0.29001(15) 0.7500 0.0245(3) Uani 1 2 d S T P . .
N4 N 1.1539(8) 0.6127(8) 0.6534(3) 0.0488(16) Uani 1 1 d . . . . .
N2 N 0.9016(6) 0.0726(6) 0.7096(3) 0.0288(12) Uani 1 1 d . . . . .
H2 H 1.0200 0.0580 0.7393 0.035 Uiso 1 1 calc R . . . .
N1 N 0.6417(6) 0.2625(6) 0.6342(2) 0.0261(11) Uani 1 1 d . . . . .
C9 C 1.2358(8) 0.7578(9) 0.6656(3) 0.0331(15) Uani 1 1 d . . . . .
N3 N 0.9567(7) 0.4586(7) 0.7260(3) 0.0396(14) Uani 1 1 d . . . . .
N5 N 1.3132(8) 0.8843(8) 0.6696(3) 0.0510(16) Uani 1 1 d . . . . .
C4 C 0.7108(8) 0.1589(8) 0.5217(3) 0.0363(16) Uani 1 1 d . . . . .
H4 H 0.7933 0.1066 0.4951 0.044 Uiso 1 1 calc R . . . .
C1 C 0.4800(8) 0.3174(7) 0.6018(3) 0.0293(15) Uani 1 1 d . . . . .
H1 H 0.4010 0.3742 0.6286 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0506(8) 0.5378(8) 0.6950(4) 0.0313(15) Uani 1 1 d . . . . .
C5 C 0.7550(8) 0.1797(7) 0.5945(3) 0.0281(14) Uani 1 1 d . . . . .
C2 C 0.4288(8) 0.2914(8) 0.5295(3) 0.0293(14) Uani 1 1 d . . . . .
C7 C 0.7871(8) -0.0799(8) 0.7145(3) 0.0363(16) Uani 1 1 d . . . . .
H7A H 0.8595 -0.1816 0.7102 0.044 Uiso 1 1 calc R . . . .
H7B H 0.6869 -0.0797 0.6755 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5459(8) 0.2146(8) 0.4882(3) 0.0360(16) Uani 1 1 d . . . . .
H3 H 0.5141 0.2009 0.4389 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9286(8) 0.1102(8) 0.6343(3) 0.0346(15) Uani 1 1 d . . . . .
H6A H 0.9633 0.0071 0.6110 0.042 Uiso 1 1 calc R . . . .
H6B H 1.0263 0.1927 0.6336 0.042 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0333(4) 0.0569(5) 0.0443(4) 0.0029(4) -0.0125(3) 0.0068(3)
Fe1 0.0247(6) 0.0206(7) 0.0270(7) 0.000 -0.0019(5) 0.000
N4 0.045(4) 0.055(4) 0.050(4) -0.007(3) 0.021(3) -0.008(3)
N2 0.023(3) 0.027(3) 0.034(3) 0.000(2) -0.005(2) 0.005(2)
N1 0.024(3) 0.026(3) 0.027(3) -0.003(2) -0.002(2) 0.004(2)
C9 0.024(3) 0.052(5) 0.025(3) 0.000(3) 0.007(3) 0.001(3)
N3 0.041(3) 0.028(3) 0.049(4) 0.003(3) 0.002(3) -0.018(3)
N5 0.048(4) 0.060(4) 0.048(4) 0.002(3) 0.016(3) -0.017(3)
C4 0.030(3) 0.044(4) 0.037(4) -0.010(3) 0.010(3) -0.001(3)
C1 0.025(3) 0.031(4) 0.032(4) -0.002(3) 0.005(3) 0.004(3)
C8 0.025(3) 0.022(3) 0.045(4) 0.000(3) -0.003(3) 0.002(3)
C5 0.029(3) 0.026(4) 0.030(3) -0.002(3) 0.005(3) 0.003(3)
C2 0.026(3) 0.031(3) 0.028(3) 0.006(3) -0.010(3) 0.001(3)
C7 0.038(4) 0.021(3) 0.049(4) -0.007(3) 0.001(3) 0.006(3)
C3 0.039(4) 0.047(4) 0.022(3) -0.005(3) 0.003(3) -0.002(3)
C6 0.027(3) 0.042(4) 0.035(4) -0.003(3) 0.006(3) 0.008(3)

_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
Br1 C2 1.906(5) . ?
Fe1 N2 2.226(5) . ?
Fe1 N2 2.226(5) 2_656 ?
Fe1 N1 2.226(4) 2_656 ?
Fe1 N1 2.226(4) . ?
Fe1 N3 2.110(5) 2_656 ?
Fe1 N3 2.110(5) . ?
N4 C9 1.296(9) . ?
N4 C8 1.298(8) . ?
N2 C7 1.474(7) . ?
N2 C6 1.481(7) . ?
N1 C1 1.338(7) . ?
N1 C5 1.353(7) . ?
C9 N5 1.143(8) . ?
N3 C8 1.143(7) . ?
C4 C5 1.373(8) . ?
C4 C3 1.367(8) . ?
C1 C2 1.375(8) . ?
C5 C6 1.500(8) . ?
C2 C3 1.371(8) . ?
C7 C7 1.503(12) 2_656 ?

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
N2 Fe1 N2 79.8(3) 2_656 . ?
N2 Fe1 N1 74.16(17) . . ?
N2 Fe1 N1 97.11(17) . 2_656 ?
N2 Fe1 N1 97.12(18) 2_656 . ?
N2 Fe1 N1 74.16(17) 2_656 2_656 ?
N1 Fe1 N1 168.8(3) 2_656 . ?
N3 Fe1 N2 164.1(2) 2_656 . ?
N3 Fe1 N2 90.10(19) 2_656 2_656 ?
N3 Fe1 N2 90.10(19) . . ?
N3 Fe1 N2 164.1(2) . 2_656 ?
N3 Fe1 N1 91.84(19) 2_656 2_656 ?
N3 Fe1 N1 95.16(19) 2_656 . ?
N3 Fe1 N1 91.83(19) . . ?
N3 Fe1 N1 95.16(19) . 2_656 ?
N3 Fe1 N3 102.2(3) 2_656 . ?
C9 N4 C8 126.1(6) . . ?
C7 N2 Fe1 106.6(3) . . ?
C7 N2 C6 111.6(5) . . ?
C6 N2 Fe1 107.8(3) . . ?
C1 N1 Fe1 126.8(4) . . ?
C1 N1 C5 118.8(5) . . ?
C5 N1 Fe1 114.4(4) . . ?
N5 C9 N4 173.2(7) . . ?
C8 N3 Fe1 161.9(5) . . ?
C3 C4 C5 120.2(6) . . ?
N1 C1 C2 121.1(5) . . ?
N3 C8 N4 172.7(7) . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 116.7(5) . . ?
C4 C5 C6 122.0(5) . . ?
C1 C2 Br1 119.9(5) . . ?
C3 C2 Br1 119.5(4) . . ?
C3 C2 C1 120.6(5) . . ?
N2 C7 C7 109.3(4) . 2_656 ?
C4 C3 C2 117.9(6) . . ?
N2 C6 C5 109.7(5) . . ?

_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    d180109a_0m.res created by SHELXL-2014/7

TITL
CELL 0.71076 7.3713 7.8546 18.7487 90 97.3338 90
ZERR 2 0.0008 0.0007 0.0021 0 0.0039 0
LATT 1
SYMM 0.5-X,+Y,0.5-Z
SFAC C H Br Fe N
UNIT 36 32 4 2 20
 
L.S. 4
PLAN  20
TEMP 24.85
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\d180109a_0m.hkl">
REM </olex2.extras>
 
WGHT    0.022100    2.708900
FVAR       0.47333
BR1   3    0.191345    0.358395    0.486434    11.00000    0.03333    0.05694 =
         0.04427    0.00290   -0.01245    0.00679
FE1   4    0.750000    0.290011    0.750000    10.50000    0.02467    0.02056 =
         0.02697    0.00000   -0.00190    0.00000
N4    5    1.153852    0.612747    0.653399    11.00000    0.04466    0.05533 =
         0.05010   -0.00660    0.02078   -0.00763
N2    5    0.901580    0.072566    0.709638    11.00000    0.02344    0.02664 =
         0.03387    0.00037   -0.00540    0.00501
AFIX  13
H2    2    1.020006    0.058031    0.739299    11.00000   -1.20000
AFIX   0
N1    5    0.641678    0.262469    0.634204    11.00000    0.02450    0.02558 =
         0.02700   -0.00308   -0.00196    0.00439
C9    1    1.235764    0.757777    0.665555    11.00000    0.02368    0.05186 =
         0.02488    0.00037    0.00718    0.00124
N3    5    0.956723    0.458641    0.726009    11.00000    0.04133    0.02765 =
         0.04881    0.00258    0.00183   -0.01825
N5    5    1.313172    0.884271    0.669596    11.00000    0.04763    0.06007 =
         0.04799    0.00226    0.01606   -0.01694
C4    1    0.710811    0.158850    0.521697    11.00000    0.02965    0.04367 =
         0.03698   -0.00972    0.01013   -0.00120
AFIX  43
H4    2    0.793315    0.106646    0.495061    11.00000   -1.20000
AFIX   0
C1    1    0.480027    0.317436    0.601771    11.00000    0.02477    0.03108 =
         0.03244   -0.00211    0.00529    0.00444
AFIX  43
H1    2    0.401044    0.374215    0.628565    11.00000   -1.20000
AFIX   0
C8    1    1.050581    0.537809    0.694958    11.00000    0.02490    0.02235 =
         0.04485    0.00049   -0.00297    0.00195
C5    1    0.754953    0.179707    0.594537    11.00000    0.02947    0.02554 =
         0.02951   -0.00224    0.00507    0.00339
C2    1    0.428801    0.291352    0.529497    11.00000    0.02558    0.03068 =
         0.02831    0.00602   -0.00989    0.00051
C7    1    0.787089   -0.079874    0.714474    11.00000    0.03758    0.02117 =
         0.04899   -0.00720    0.00128    0.00619
AFIX  23
H7A   2    0.859464   -0.181647    0.710214    11.00000   -1.20000
H7B   2    0.686906   -0.079659    0.675526    11.00000   -1.20000
AFIX   0
C3    1    0.545888    0.214612    0.488196    11.00000    0.03909    0.04695 =
         0.02178   -0.00515    0.00301   -0.00165
AFIX  43
H3    2    0.514141    0.200897    0.438914    11.00000   -1.20000
AFIX   0
C6    1    0.928590    0.110205    0.634316    11.00000    0.02722    0.04189 =
         0.03528   -0.00256    0.00612    0.00779
AFIX  23
H6A   2    0.963289    0.007053    0.611035    11.00000   -1.20000
H6B   2    1.026266    0.192685    0.633562    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM
REM R1 =  0.0579 for    1395 Fo > 4sig(Fo)  and  0.0925 for all    1955 data
REM    141 parameters refined using      0 restraints
 
END  
     
WGHT      0.0221      2.7089 

REM Highest difference peak  0.633,  deepest hole -0.576,  1-sigma level  0.113
Q1    1   0.2934  0.2914  0.5054  11.00000  0.05    0.63
Q2    1   0.1141  0.4394  0.4563  11.00000  0.05    0.49
Q3    1   0.0735  0.4072  0.4690  11.00000  0.05    0.48
Q4    1   0.6532  0.2166  0.7258  11.00000  0.05    0.46
Q5    1   0.2682  0.4479  0.5117  11.00000  0.05    0.46
Q6    1   1.3359  0.7927  0.6903  11.00000  0.05    0.41
Q7    1   0.1577  0.4482  0.5627  11.00000  0.05    0.40
Q8    1   0.9540  0.0097  0.7301  11.00000  0.05    0.39
Q9    1   0.6149  0.3192  0.7302  11.00000  0.05    0.37
Q10   1   0.0650  0.3632  0.5428  11.00000  0.05    0.37
Q11   1   1.1522  0.6095  0.5790  11.00000  0.05    0.37
Q12   1   1.0345  0.3688  0.7835  11.00000  0.05    0.36
Q13   1   1.4575  0.9036  0.7079  11.00000  0.05    0.35
Q14   1   0.5209  0.0309  0.6684  11.00000  0.05    0.35
Q15   1   1.0592  0.1210  0.8302  11.00000  0.05    0.35
Q16   1   1.2839  0.9380  0.6880  11.00000  0.05    0.34
Q17   1   1.1452  0.3446  0.7300  11.00000  0.05    0.34
Q18   1   0.5555  0.2774  0.5222  11.00000  0.05    0.34
Q19   1   0.8189  0.4373  0.6375  11.00000  0.05    0.34
Q20   1   1.0208  0.5291  0.7311  11.00000  0.05    0.34

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0579 for 1395 Fo > 4sig(Fo) and 0.0925 for all 6189 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.63, deepest hole -0.58
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0925
  REM R1_gt = 0.0579
  REM wR_ref = 0.1017
  REM GOOF = 1.121
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 6189
  REM Reflections_gt = 1395
  REM Parameters = n/a
  REM Hole = -0.58
  REM Peak = 0.63
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
2 0 0 3415.52 77.9457 1
-2 0 0 3438.09 77.619 1
-3 0 0 -11.15 8.8734 1
3 0 0 -13.073 9.83496 1
4 0 0 676.693 29.7852 1
-4 0 0 729.908 29.949 1
5 0 0 -11.382 15.4993 1
-5 0 0 -16.646 15.6494 1
6 0 0 -13.04 19.29 1
7 0 0 7.13079 17.1807 1
-7 0 0 10.4217 20.1974 1
-8 0 0 107.107 24.7323 1
8 0 0 150.825 26.4696 1
-1 -1 0 678.892 17.0249 1
1 -1 0 691.201 19.9203 1
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-5 1 19 11.0827 21.6507 1
5 1 -19 -3.5788 26.5947 1
-4 -1 19 124.346 27.113 1
4 -1 -19 123.237 27.2337 1
4 1 -19 104.585 27.4636 1
-4 1 19 125.041 25.9313 1
-3 -1 19 0.68437 19.1962 1
3 -1 -19 0.35917 19.8124 1
-3 1 19 -4.6907 19.5084 1
3 1 -19 -30.021 21.6781 1
-2 -1 19 242.969 31.8793 1
2 -1 -19 224.37 27.4181 1
-2 1 19 209.485 29.8164 1
2 1 -19 226.4 28.8393 1
-1 -1 19 108.198 24.2727 1
1 -1 -19 106.008 22.7658 1
-1 1 19 84.2268 19.9075 1
1 1 -19 67.3265 22.6167 1
0 -1 19 516.259 38.3681 1
0 -1 -19 456.315 34.075 1
0 1 19 470.064 35.5903 1
0 1 -19 491.21 38.054 1
-1 -1 -19 25.9152 17.7696 1
-1 1 -19 41.6006 21.1406 1
-2 -1 -19 112.693 21.1923 1
-2 1 -19 142.688 26.039 1
-3 -1 -19 -23.467 17.0356 1
-3 -1 -19 26.2201 19.0509 1
-3 1 -19 -11.114 21.9753 1
-3 1 -19 20.654 22.9114 1
-5 -2 19 4.71902 27.2273 1
5 -2 -19 40.0491 26.3145 1
-5 2 19 62.4226 24.1836 1
5 2 -19 25.5454 42.6421 1
-4 -2 19 -32.138 18.2174 1
4 -2 -19 22.4255 20.9188 1
4 2 -19 10.1046 24.9691 1
-4 2 19 -19.347 20.3981 1
-3 -2 19 35.6395 21.765 1
3 -2 -19 27.0378 20.8299 1
3 2 -19 3.7853 23.561 1
-3 2 19 24.583 21.1248 1
2 -2 -19 116.815 23.6279 1
-2 -2 19 98.738 24.8402 1
-2 2 19 109.687 20.9205 1
2 2 -19 75.644 23.8592 1
-1 -2 19 67.2238 22.6023 1
1 -2 -19 30.5547 18.4436 1
-1 2 19 66.1523 20.2177 1
1 2 -19 28.37 22.1807 1
0 -2 19 135.506 26.237 1
0 -2 -19 89.362 20.3858 1
0 2 19 129.598 23.2908 1
0 2 -19 128.964 26.5136 1
-1 -2 -19 0.97045 17.6202 1
-1 2 -19 -6.0578 22.3891 1
-2 -2 -19 97.9621 20.4183 1
-2 2 -19 107.778 25.9413 1
-3 -2 -19 19.7156 18.2782 1
-3 2 -19 57.8519 22.7499 1
-3 2 -19 23.7347 24.8253 1
4 -3 -19 62.108 21.5118 1
-4 -3 19 24.9976 21.7595 1
-4 3 19 -21.763 19.6377 1
4 3 -19 -29.34 29.2736 1
-3 -3 19 6.87998 21.0703 1
3 -3 -19 4.4296 20.1873 1
-3 3 19 -10.243 18.1523 1
3 3 -19 -40.173 24.6189 1
-2 -3 19 54.5939 19.7475 1
2 -3 -19 6.44775 18.3145 1
2 3 -19 -48.11 22.6069 1
-2 3 19 5.80366 16.8037 1
-1 -3 19 39.9105 22.3972 1
1 -3 -19 22.5338 18.5268 1
-1 3 19 14.0069 18.7524 1
1 3 -19 10.9687 23.7519 1
0 -3 -19 -7.3745 16.891 1
0 3 19 39.6967 18.6155 1
0 3 -19 -27.73 22.8606 1
-1 -3 -19 70.4862 24.0097 1
-1 3 -19 24.2639 24.2022 1
-2 3 -19 -40.209 23.9791 1
3 -4 -19 66.291 19.8414 1
-3 -4 19 57.8011 24.418 1
-3 4 19 16.372 20.8072 1
3 4 -19 -17.436 28.4174 1
-2 -4 19 35.4256 20.1729 1
2 -4 -19 16.9919 17.8716 1
-2 4 19 28.9767 19.2394 1
2 4 -19 -19.155 27.2601 1
1 -4 -19 186.176 23.1868 1
-1 -4 19 235.78 32.2503 1
1 4 -19 141.149 34.0898 1
-1 4 19 159.689 24.4235 1
0 -4 -19 97.9126 23.4277 1
0 4 -19 75.8789 31.8536 1
-1 -4 -19 105.287 20.2942 1
-1 4 -19 71.669 29.382 1
-2 -4 -19 -14.293 16.5192 1
1 -5 -19 75.7685 23.2522 1
-1 5 19 41.9773 20.7844 1
0 -5 -19 78.1711 17.1166 1
4 0 -20 97.877 26.3403 1
-4 0 20 121.809 25.936 1
3 0 -20 1.02308 22.8713 1
-3 0 20 -5.3399 19.3621 1
-2 0 20 120.665 24.4994 1
2 0 -20 118.644 24.3331 1
-1 0 20 -7.5893 19.0331 1
1 0 -20 -26.561 19.0257 1
0 0 -20 -11.874 18.2541 1
0 0 20 8.231 19.2195 1
-1 0 -20 -23.599 18.5561 1
-2 0 -20 25.1659 20.2137 1
-3 0 -20 42.9274 22.2127 1
-3 0 -20 -35.038 19.3644 1
-4 -1 20 -12.366 20.8165 1
4 -1 -20 6.78653 23.2503 1
4 1 -20 -0.9353 27.4055 1
-4 1 20 4.0748 20.3747 1
-3 -1 20 22.4413 21.1598 1
3 -1 -20 -32.188 19.1476 1
-3 1 20 6.17736 19.2111 1
-2 -1 20 26.2611 20.0642 1
2 -1 -20 5.8086 20.1761 1
2 1 -20 -9.6292 19.9122 1
-2 1 20 0.67239 18.766 1
-1 -1 20 64.0844 20.4659 1
1 -1 -20 17.9351 19.3275 1
-1 1 20 32.7303 19.0665 1
1 1 -20 -18.032 20.1768 1
0 -1 20 27.1472 21.6259 1
0 -1 -20 -1.2742 18.2192 1
0 1 -20 -0.2775 19.4638 1
0 1 20 11.6663 17.3843 1
-1 -1 -20 27.6215 19.9031 1
-1 1 -20 41.2576 20.7247 1
-2 -1 -20 -18.4 18.282 1
-2 1 -20 18.8911 22.2209 1
4 -2 -20 87.5535 25.8855 1
-4 -2 20 41.4917 22.4054 1
-4 2 20 0.9062 22.3376 1
4 2 -20 4.5545 30.0659 1
-3 -2 20 -10.946 17.8415 1
3 -2 -20 8.36711 20.3024 1
-3 2 20 -34.651 19.0926 1
3 2 -20 -50.769 24.5415 1
-2 -2 20 22.8167 19.693 1
2 -2 -20 16.5518 20.7603 1
-2 2 20 36.1554 19.7744 1
2 2 -20 -6.5097 22.1965 1
-1 -2 20 28.567 20.5759 1
-1 2 20 2.12223 18.1437 1
1 2 -20 10.1952 23.9985 1
0 -2 -20 -8.9344 17.2981 1
0 2 -20 -23.116 20.8399 1
0 2 20 59.1318 18.8482 1
-1 -2 -20 57.73 20.0251 1
-1 2 -20 80.2763 26.808 1
-2 -2 -20 -15.869 17.3529 1
-2 2 -20 -42.792 24.0115 1
4 -3 -20 128.747 26.7345 1
3 -3 -20 46.6438 20.7912 1
-3 -3 20 70.1195 23.3975 1
-3 3 20 56.2846 22.4878 1
3 3 -20 -7.8904 29.1647 1
-2 -3 20 53.4792 21.5993 1
2 -3 -20 9.11465 19.8283 1
-2 3 20 37.8871 19.0807 1
2 3 -20 10.2115 28.4574 1
1 -3 -20 48.2529 19.5713 1
-1 -3 20 54.7051 21.4454 1
-1 3 20 51.9244 19.5556 1
1 3 -20 -2.4394 25.894 1
0 -3 -20 -29.434 17.0224 1
0 3 -20 -10.148 25.9853 1
-1 -3 -20 -29.127 17.0351 1
-1 3 -20 -48.909 26.8681 1
-2 -3 -20 -23.872 19.0415 1
2 -4 -20 19.6342 18.3767 1
-2 -4 20 23.6799 34.3295 1
-2 4 20 -16.24 17.8521 1
1 -4 -20 17.5765 18.1567 1
-1 -4 20 42.2651 25.5601 1
-1 4 20 1.18893 18.896 1
1 4 -20 7.13834 46.6354 1
0 -4 -20 -17.288 17.8844 1
0 4 20 72.8106 20.1348 1
-4 0 21 -7.8686 22.3308 1
4 0 -21 -22.024 24.3051 1
3 0 -21 118.764 27.4636 1
-3 0 21 130.769 23.4898 1
-2 0 21 -30.921 18.1605 1
2 0 -21 -33.213 21.2662 1
1 0 -21 96.2061 24.0992 1
0 0 -21 -16.916 18.9689 1
0 0 21 25.7856 20.4299 1
-1 0 -21 167.209 26.7788 1
-4 -1 21 20.5587 39.2528 1
4 -1 -21 -13.655 25.7562 1
-4 1 21 5.92779 21.3414 1
-3 -1 21 9.92169 20.3499 1
3 -1 -21 16.6453 24.0817 1
3 1 -21 -5.2883 25.6528 1
-3 1 21 57.4558 22.9997 1
-2 -1 21 19.6483 20.6639 1
2 -1 -21 -26.723 20.2919 1
2 1 -21 -22.325 23.3167 1
-2 1 21 -7.4097 18.0335 1
-1 -1 21 45.0363 20.4068 1
1 -1 -21 -10.633 19.0851 1
-1 1 21 39.4429 20.3423 1
1 1 -21 10.897 24.3329 1
0 -1 -21 21.1356 20.0308 1
0 -1 21 52.7026 22.575 1
0 1 -21 44.8213 24.2577 1
-1 -1 -21 35.3344 19.8125 1
-1 1 -21 21.7328 23.6787 1
-2 -1 -21 -9.2039 19.4164 1
-2 1 -21 -41.888 22.7299 1
3 -2 -21 -11.153 21.7936 1
-3 -2 21 30.1895 23.3737 1
-3 2 21 43.0118 22.041 1
3 2 -21 -14.884 28.8359 1
2 -2 -21 7.85865 20.592 1
-2 -2 21 58.2207 21.9762 1
2 2 -21 11.4427 27.3131 1
-2 2 21 36.8867 20.1438 1
-1 -2 21 29.6186 18.6128 1
1 -2 -21 -2.1615 19.4342 1
-1 2 21 35.9283 20.5061 1
1 2 -21 -13.659 25.251 1
0 -2 -21 35.1348 20.0428 1
0 2 -21 31.9969 26.9502 1
-1 -2 -21 -37.846 18.8198 1
-1 2 -21 -8.7476 25.284 1
-2 -3 21 55.9394 40.9509 1
2 -3 -21 34.1613 21.7845 1
-2 3 21 19.3979 20.5665 1
-1 -3 21 230.314 37.9444 1
1 -3 -21 134.396 24.6216 1
-1 3 21 141.186 24.635 1
1 3 -21 91.4967 42.2562 1
0 -3 -21 11.4388 20.1701 1
0 3 -21 -15.099 46.1267 1
-3 0 22 -22.149 19.513 1
3 0 -22 -37.971 25.406 1
2 0 -22 -26.753 23.0733 1
-2 0 22 18.1333 18.719 1
-1 0 22 32.8011 19.3128 1
1 0 -22 -9.5318 22.5558 1
0 0 22 130.339 25.7667 1
0 0 -22 -5.9564 23.9646 1
2 -1 -22 -40.412 20.9908 1
-2 -1 22 -11.655 21.3351 1
-2 1 22 16.1666 20.1102 1
2 1 -22 -36.359 26.6189 1
1 -1 -22 -4.4535 20.401 1
-1 -1 22 39.4506 18.3168 1
1 1 -22 -43.908 24.5162 1
-1 1 22 32.6199 20.1695 1
0 -1 -22 -35.568 19.7998 1
0 1 -22 -19.622 23.4106 1
-1 -2 22 14.2464 26.9158 1
1 -2 -22 -42.609 19.9527 1
1 2 -22 -40.429 41.0247 1
-1 2 22 52.1687 20.9584 1

####################################################################### 
# 
# 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_alpha-123K
_database_code_depnum_ccdc_archive 'CCDC 1582829'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C9 H8 Br Fe0.5 N5)'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_chemical_absolute_configuration unknown
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.8257(8)
_cell_length_b                   13.4735(12)
_cell_length_c                   17.2070(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2046.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.4720
_cell_measurement_theta_min      2.8092
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18489
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2807
_reflns_number_total             3756
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+2.7274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed U12: Fe1(0) Fe2(0)
 Fixed U13: Fe1(0) Fe2(0)
 Fixed Uiso: H2(0.023) H13(0.024) H6A(0.028) H6B(0.028) H7(0.023) H15A(0.027)
 H15B(0.027) H10(0.019) H1(0.02) H3(0.026) H4(0.029) H12(0.028) H16A(0.028)
 H16B(0.028) H7A(0.046) H7B(0.046)
 Fixed X: H2(0.4554) H13(-0.0449) H6A(0.4041) H6B(0.5734) H7(0.0039)
 H15A(0.042) H15B(-0.1242) H10(0.2531) H1(0.7201) H3(0.6077) H4(0.5027)
 H12(0.0656) H16A(-0.2464) H16B(-0.1694) H7A(0.3096) H7B(0.2315)
 Fixed Y: Fe1(0.5) Fe2(0) H2(0.4546) H13(0.333) H6A(0.2842) H6B(0.3066)
 H7(0.0444) H15A(0.1992) H15B(0.1926) H10(0.0967) H1(0.4156) H3(0.127)
 H4(0.1524) H12(0.3693) H16A(0.0528) H16B(-0.0532) H7A(0.4026) H7B(0.4389)
 Fixed Z: Fe1(0.5) Fe2(0.5) H2(0.6116) H13(0.4665) H6A(0.5655) H6B(0.5949)
 H7(0.62) H15A(0.5959) H15B(0.5586) H10(0.3489) H1(0.3399) H3(0.346) H4(0.4701)
 H12(0.3461) H16A(0.5557) H16B(0.5711) H7A(0.4701) H7B(0.5494)
;
_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
Br2 Br 0.26337(12) 0.25569(6) 0.23972(5) 0.0261(3) Uani 1 1 d . . . . .
Br1 Br 0.76302(12) 0.25547(6) 0.23448(5) 0.0256(3) Uani 1 1 d . . . . .
Fe1 Fe 0.6287(2) 0.5000 0.5000 0.0142(4) Uani 1 2 d S T P . .
Fe2 Fe 0.1471(2) 0.0000 0.5000 0.0144(4) Uani 1 2 d S T P . .
N4 N 1.0119(10) 0.4131(5) 0.6454(5) 0.0230(19) Uani 1 1 d . . . . .
N1 N 0.6222(9) 0.3764(5) 0.4391(4) 0.0167(17) Uani 1 1 d . . . . .
N6 N 0.1314(8) 0.1259(5) 0.4432(4) 0.0140(17) Uani 1 1 d . . . . .
N8 N 0.3039(9) -0.0534(5) 0.4312(5) 0.0197(19) Uani 1 1 d . . . . .
N9 N 0.5245(9) -0.0822(5) 0.3482(4) 0.0195(18) Uani 1 1 d . . . . .
C5 C 0.5568(11) 0.2984(7) 0.4759(5) 0.019(2) Uani 1 1 d . . . . .
C9 C 1.0204(12) 0.4509(7) 0.7161(6) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.4625(9) 0.4303(5) 0.5568(4) 0.0192(18) Uani 1 1 d . . . . .
H2 H 0.4554 0.4546 0.6116 0.023 Uiso 1 1 calc R U . . .
N3 N 0.7864(9) 0.4435(5) 0.5664(4) 0.0159(17) Uani 1 1 d . . . . .
N5 N 1.0341(10) 0.4827(6) 0.7779(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.6740(11) 0.2694(7) 0.3335(5) 0.0179(19) Uani 1 1 d . . . . .
C13 C 0.0181(11) 0.2854(7) 0.4415(5) 0.020(2) Uani 1 1 d . . . . .
H13 H -0.0449 0.3330 0.4665 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4970(13) 0.3231(5) 0.5548(6) 0.023(2) Uani 1 1 d . . . . .
H6A H 0.4041 0.2842 0.5655 0.028 Uiso 1 1 calc R U . . .
H6B H 0.5734 0.3066 0.5949 0.028 Uiso 1 1 calc R U . . .
N7 N -0.0173(9) 0.0595(5) 0.5642(5) 0.0189(17) Uani 1 1 d . . . . .
H7 H 0.0039 0.0444 0.6200 0.023 Uiso 1 1 calc R U . . .
C15 C -0.0189(12) 0.1678(6) 0.5543(5) 0.023(2) Uani 1 1 d . . . . .
H15A H 0.0420 0.1992 0.5959 0.027 Uiso 1 1 calc R U . . .
H15B H -0.1242 0.1926 0.5586 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0447(11) 0.1951(7) 0.4767(5) 0.019(2) Uani 1 1 d . . . . .
N10 N 0.5529(10) -0.0044(6) 0.2192(5) 0.0301(19) Uani 1 1 d . . . . .
C10 C 0.1928(10) 0.1459(6) 0.3734(5) 0.016(2) Uani 1 1 d . . . . .
H10 H 0.2531 0.0967 0.3489 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1714(10) 0.2347(7) 0.3365(5) 0.0175(19) Uani 1 1 d . . . . .
C18 C 0.5321(12) -0.0397(7) 0.2789(6) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.6775(11) 0.3614(6) 0.3676(5) 0.017(2) Uani 1 1 d . . . . .
H1 H 0.7201 0.4156 0.3399 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4047(12) -0.0638(6) 0.3902(6) 0.016(2) Uani 1 1 d . . . . .
C8 C 0.8897(12) 0.4307(6) 0.6064(5) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.6103(12) 0.1905(7) 0.3699(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.6077 0.1270 0.3460 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5494(11) 0.2057(6) 0.4429(6) 0.024(2) Uani 1 1 d . . . . .
H4 H 0.5027 0.1524 0.4701 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0821(12) 0.3071(7) 0.3706(6) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.0656 0.3693 0.3461 0.028 Uiso 1 1 calc R U . . .
C16 C -0.1592(9) 0.0100(7) 0.5422(4) 0.0231(19) Uani 1 1 d . . . . .
H16A H -0.2464 0.0528 0.5557 0.028 Uiso 1 1 calc R U . . .
H16B H -0.1694 -0.0532 0.5711 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3190(10) 0.4493(7) 0.5143(6) 0.038(3) Uani 1 1 d . . . . .
H7A H 0.3096 0.4026 0.4701 0.046 Uiso 1 1 calc R U . . .
H7B H 0.2315 0.4389 0.5494 0.046 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br2 0.0325(6) 0.0276(7) 0.0181(5) 0.0072(4) 0.0046(5) -0.0034(4)
Br1 0.0313(6) 0.0293(7) 0.0163(5) -0.0069(3) 0.0034(4) 0.0037(4)
Fe1 0.0142(10) 0.0168(10) 0.0117(10) -0.0008(8) 0.000 0.000
Fe2 0.0162(10) 0.0153(9) 0.0117(10) 0.0022(8) 0.000 0.000
N4 0.020(5) 0.031(4) 0.018(5) -0.004(3) -0.001(4) 0.010(4)
N1 0.015(4) 0.018(4) 0.017(4) -0.001(3) -0.002(3) -0.003(3)
N6 0.009(4) 0.021(4) 0.012(4) 0.002(3) 0.001(3) -0.002(3)
N8 0.023(5) 0.019(4) 0.018(4) 0.004(3) -0.001(4) -0.003(3)
N9 0.019(5) 0.030(4) 0.009(4) 0.004(3) 0.003(3) 0.003(4)
C5 0.021(6) 0.024(5) 0.011(5) 0.003(4) -0.002(4) -0.001(4)
C9 0.014(5) 0.018(4) 0.028(6) 0.012(4) 0.000(4) 0.002(4)
N2 0.019(5) 0.029(4) 0.009(4) -0.001(3) 0.005(3) -0.004(3)
N3 0.014(4) 0.020(3) 0.013(4) -0.004(3) 0.003(3) 0.007(3)
N5 0.035(5) 0.041(5) 0.017(5) -0.004(4) 0.000(4) -0.004(4)
C2 0.018(5) 0.023(4) 0.013(4) -0.001(4) -0.004(4) 0.002(4)
C13 0.024(5) 0.025(5) 0.012(5) -0.001(4) 0.000(4) 0.005(4)
C6 0.031(6) 0.016(4) 0.022(6) 0.003(4) -0.001(5) -0.006(5)
N7 0.018(4) 0.023(3) 0.016(4) 0.003(3) -0.002(3) -0.003(3)
C15 0.023(6) 0.031(5) 0.014(5) -0.002(4) 0.005(4) 0.003(5)
C14 0.017(6) 0.018(5) 0.022(6) 0.000(4) 0.001(4) 0.003(4)
N10 0.034(5) 0.038(4) 0.018(5) 0.002(4) -0.003(4) -0.005(4)
C10 0.010(5) 0.020(4) 0.016(5) -0.003(4) 0.001(4) 0.001(3)
C11 0.013(4) 0.026(5) 0.014(4) 0.002(4) 0.001(4) -0.004(4)
C18 0.014(5) 0.026(5) 0.024(6) -0.005(4) -0.005(4) -0.001(4)
C1 0.015(5) 0.021(4) 0.015(5) -0.003(4) -0.006(4) 0.001(4)
C17 0.021(6) 0.013(4) 0.015(5) 0.000(4) -0.005(5) -0.002(4)
C8 0.019(5) 0.015(4) 0.014(5) -0.002(4) 0.004(4) 0.002(4)
C3 0.025(5) 0.023(5) 0.018(5) -0.005(4) -0.003(4) -0.001(4)
C4 0.031(6) 0.012(5) 0.029(6) 0.001(4) -0.001(4) -0.008(4)
C12 0.023(5) 0.016(4) 0.030(6) 0.003(4) -0.006(4) -0.002(4)
C16 0.011(4) 0.030(5) 0.028(5) 0.001(4) 0.006(3) 0.006(4)
C7 0.017(5) 0.057(6) 0.040(6) -0.002(5) 0.003(4) 0.000(4)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C11 1.873(9) . ?
Br1 C2 1.886(9) . ?
Fe1 N1 1.969(7) . ?
Fe1 N1 1.969(7) 3_566 ?
Fe1 N2 1.997(7) . ?
Fe1 N2 1.997(7) 3_566 ?
Fe1 N3 1.956(8) 3_566 ?
Fe1 N3 1.956(8) . ?
Fe2 N6 1.963(7) 3_556 ?
Fe2 N6 1.963(7) . ?
Fe2 N8 1.958(8) . ?
Fe2 N8 1.958(8) 3_556 ?
Fe2 N7 1.992(8) . ?
Fe2 N7 1.992(8) 3_556 ?
N4 C9 1.322(13) . ?
N4 C8 1.292(13) . ?
N1 C5 1.356(12) . ?
N1 C1 1.338(11) . ?
N6 C14 1.336(12) . ?
N6 C10 1.345(11) . ?
N8 C17 1.144(12) . ?
N9 C18 1.324(13) . ?
N9 C17 1.305(13) . ?
C5 C6 1.494(13) . ?
C5 C4 1.374(14) . ?
C9 N5 1.153(11) . ?
N2 C6 1.477(10) . ?
N2 C7 1.486(11) . ?
N3 C8 1.155(12) . ?
C2 C1 1.372(12) . ?
C2 C3 1.355(13) . ?
C13 C14 1.379(13) . ?
C13 C12 1.376(13) . ?
N7 C15 1.469(10) . ?
N7 C16 1.469(11) . ?
C15 C14 1.496(13) . ?
N10 C18 1.147(12) . ?
C10 C11 1.368(12) . ?
C11 C12 1.385(13) . ?
C3 C4 1.383(13) . ?
C16 C16 1.476(15) 3_556 ?
C7 C7 1.452(17) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 176.7(5) . 3_566 ?
N1 Fe1 N2 96.6(3) 3_566 . ?
N1 Fe1 N2 96.6(3) . 3_566 ?
N1 Fe1 N2 80.9(3) 3_566 3_566 ?
N1 Fe1 N2 80.9(3) . . ?
N2 Fe1 N2 85.5(4) . 3_566 ?
N3 Fe1 N1 92.2(3) 3_566 . ?
N3 Fe1 N1 92.2(3) . 3_566 ?
N3 Fe1 N1 90.1(3) . . ?
N3 Fe1 N1 90.1(3) 3_566 3_566 ?
N3 Fe1 N2 172.8(3) 3_566 . ?
N3 Fe1 N2 93.1(3) 3_566 3_566 ?
N3 Fe1 N2 93.1(3) . . ?
N3 Fe1 N2 172.8(3) . 3_566 ?
N3 Fe1 N3 89.2(4) 3_566 . ?
N6 Fe2 N6 171.9(4) . 3_556 ?
N6 Fe2 N7 82.9(3) 3_556 3_556 ?
N6 Fe2 N7 91.2(3) . 3_556 ?
N6 Fe2 N7 91.2(3) 3_556 . ?
N6 Fe2 N7 82.9(3) . . ?
N8 Fe2 N6 93.8(3) 3_556 3_556 ?
N8 Fe2 N6 91.9(3) 3_556 . ?
N8 Fe2 N6 91.9(3) . 3_556 ?
N8 Fe2 N6 93.8(3) . . ?
N8 Fe2 N8 90.1(5) . 3_556 ?
N8 Fe2 N7 176.3(3) . . ?
N8 Fe2 N7 91.8(3) . 3_556 ?
N8 Fe2 N7 176.3(3) 3_556 3_556 ?
N8 Fe2 N7 91.8(3) 3_556 . ?
N7 Fe2 N7 86.5(4) . 3_556 ?
C8 N4 C9 117.0(9) . . ?
C5 N1 Fe1 114.8(6) . . ?
C1 N1 Fe1 127.4(6) . . ?
C1 N1 C5 117.8(8) . . ?
C14 N6 Fe2 115.4(6) . . ?
C14 N6 C10 118.4(8) . . ?
C10 N6 Fe2 126.1(6) . . ?
C17 N8 Fe2 165.3(7) . . ?
C17 N9 C18 117.2(9) . . ?
N1 C5 C6 113.7(8) . . ?
N1 C5 C4 122.2(9) . . ?
C4 C5 C6 124.1(9) . . ?
N5 C9 N4 177.1(12) . . ?
C6 N2 Fe1 107.3(6) . . ?
C6 N2 C7 109.4(7) . . ?
C7 N2 Fe1 107.7(5) . . ?
C8 N3 Fe1 165.5(7) . . ?
C1 C2 Br1 117.8(7) . . ?
C3 C2 Br1 120.8(7) . . ?
C3 C2 C1 121.3(8) . . ?
C12 C13 C14 120.4(9) . . ?
N2 C6 C5 108.2(7) . . ?
C15 N7 Fe2 110.1(6) . . ?
C16 N7 Fe2 107.2(5) . . ?
C16 N7 C15 114.4(8) . . ?
N7 C15 C14 110.1(7) . . ?
N6 C14 C13 121.6(9) . . ?
N6 C14 C15 115.4(8) . . ?
C13 C14 C15 123.0(9) . . ?
N6 C10 C11 122.3(8) . . ?
C10 C11 Br2 119.0(7) . . ?
C10 C11 C12 119.8(8) . . ?
C12 C11 Br2 121.2(7) . . ?
N10 C18 N9 173.7(12) . . ?
N1 C1 C2 121.5(8) . . ?
N8 C17 N9 174.4(10) . . ?
N3 C8 N4 174.5(10) . . ?
C2 C3 C4 117.7(8) . . ?
C5 C4 C3 119.4(9) . . ?
C13 C12 C11 117.5(8) . . ?
N7 C16 C16 109.7(6) . 3_556 ?
C7 C7 N2 109.2(6) 3_566 . ?

_shelx_res_file                  
;
TITL
CELL 0.71076 8.8257 13.4735 17.207 90 90 90
ZERR 4 0.0008 0.0012 0.0016 0 0 0
LATT -1
SYMM -X,0.5-Y,0.5+Z
SYMM +X,-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40

L.S. 4
PLAN  20
TEMP -150.15
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT -2 150
OMIT 1 9 17
OMIT -1 9 17
OMIT 0 9 17
REM <olex2.extras>
REM <HklSrc "%.\\d161102a_0m.hkl">
REM </olex2.extras>

WGHT    0.019100    2.727400
BASF   0.53626
FVAR       0.24974
BR2   3    0.263373    0.255685    0.239715    11.00000    0.03253    0.02765 =
         0.01814    0.00719    0.00460   -0.00344
BR1   3    0.763022    0.255469    0.234476    11.00000    0.03134    0.02927 =
         0.01632   -0.00689    0.00336    0.00366
FE1   4    0.628654    0.500000    0.500000    10.50000    0.01420    0.01682 =
         0.01171   -0.00078    0.00000    0.00000
FE2   4    0.147065    0.000000    0.500000    10.50000    0.01620    0.01531 =
         0.01171    0.00222    0.00000    0.00000
N4    5    1.011943    0.413054    0.645359    11.00000    0.02029    0.03125 =
         0.01754   -0.00409   -0.00099    0.00960
N1    5    0.622177    0.376418    0.439060    11.00000    0.01532    0.01812 =
         0.01681   -0.00146   -0.00185   -0.00263
N6    5    0.131408    0.125939    0.443213    11.00000    0.00918    0.02123 =
         0.01167    0.00244    0.00053   -0.00211
N8    5    0.303851   -0.053412    0.431170    11.00000    0.02276    0.01862 =
         0.01770    0.00391   -0.00133   -0.00289
N9    5    0.524468   -0.082229    0.348154    11.00000    0.01936    0.03019 =
         0.00894    0.00358    0.00341    0.00255
C5    1    0.556768    0.298386    0.475880    11.00000    0.02059    0.02394 =
         0.01145    0.00287   -0.00212   -0.00111
C9    1    1.020390    0.450943    0.716073    11.00000    0.01387    0.01846 =
         0.02787    0.01173    0.00000    0.00241
N2    5    0.462549    0.430319    0.556822    11.00000    0.01917    0.02922 =
         0.00927   -0.00099    0.00456   -0.00449
AFIX  13
H2    2    0.455386    0.454551    0.611630    11.00000   -1.20000
AFIX   0
N3    5    0.786439    0.443476    0.566390    11.00000    0.01402    0.02047 =
         0.01320   -0.00366    0.00344    0.00679
N5    5    1.034117    0.482678    0.777900    11.00000    0.03523    0.04073 =
         0.01729   -0.00366   -0.00020   -0.00400
C2    1    0.673975    0.269366    0.333495    11.00000    0.01775    0.02287 =
         0.01302   -0.00134   -0.00364    0.00205

C13   1    0.018069    0.285432    0.441548    11.00000    0.02373    0.02474 =
         0.01166   -0.00072   -0.00019    0.00472
AFIX  43
H13   2   -0.044859    0.332980    0.466452    11.00000   -1.20000
AFIX   0

C6    1    0.496998    0.323097    0.554793    11.00000    0.03097    0.01639 =
         0.02152    0.00310   -0.00105   -0.00628
AFIX  23
H6A   2    0.404139    0.284202    0.565477    11.00000   -1.20000
H6B   2    0.573398    0.306627    0.594898    11.00000   -1.20000
AFIX   0

N7    5   -0.017300    0.059500    0.564191    11.00000    0.01815    0.02276 =
         0.01573    0.00309   -0.00185   -0.00345
AFIX  13
H7    2    0.003876    0.044387    0.620043    11.00000   -1.20000
AFIX   0
C15   1   -0.018939    0.167810    0.554347    11.00000    0.02265    0.03143 =
         0.01359   -0.00211    0.00542    0.00284
AFIX  23
H15A  2    0.042025    0.199229    0.595907    11.00000   -1.20000
H15B  2   -0.124187    0.192626    0.558644    11.00000   -1.20000
AFIX   0
C14   1    0.044727    0.195119    0.476668    11.00000    0.01667    0.01793 =
         0.02156    0.00007    0.00065    0.00257
N10   5    0.552916   -0.004376    0.219180    11.00000    0.03372    0.03822 =
         0.01845    0.00226   -0.00328   -0.00531
C10   1    0.192796    0.145948    0.373403    11.00000    0.01024    0.02027 =
         0.01649   -0.00331    0.00056    0.00146
AFIX  43
H10   2    0.253128    0.096664    0.348881    11.00000   -1.20000
AFIX   0
C11   1    0.171424    0.234750    0.336471    11.00000    0.01281    0.02594 =
         0.01372    0.00207    0.00085   -0.00401
C18   1    0.532107   -0.039682    0.278922    11.00000    0.01382    0.02568 =
         0.02378   -0.00470   -0.00532   -0.00110

C1    1    0.677471    0.361386    0.367630    11.00000    0.01498    0.02098 =
         0.01504   -0.00339   -0.00567    0.00106
AFIX  43
H1    2    0.720094    0.415611    0.339928    11.00000   -1.20000
AFIX   0

C17   1    0.404706   -0.063784    0.390193    11.00000    0.02059    0.01345 =
         0.01542   -0.00020   -0.00536   -0.00243
C8    1    0.889697    0.430698    0.606394    11.00000    0.01872    0.01470 =
         0.01361   -0.00163    0.00380    0.00234
C3    1    0.610337    0.190514    0.369852    11.00000    0.02482    0.02256 =
         0.01779   -0.00457   -0.00328   -0.00072
AFIX  43
H3    2    0.607703    0.126971    0.345962    11.00000   -1.20000
AFIX   0
C4    1    0.549359    0.205673    0.442909    11.00000    0.03130    0.01186 =
         0.02913    0.00096   -0.00120   -0.00828
AFIX  43
H4    2    0.502737    0.152422    0.470069    11.00000   -1.20000
AFIX   0

C12   1    0.082091    0.307079    0.370637    11.00000    0.02296    0.01608 =
         0.03023    0.00266   -0.00561   -0.00174
AFIX  43
H12   2    0.065626    0.369285    0.346055    11.00000   -1.20000
AFIX   0
C16   1   -0.159211    0.009995    0.542165    11.00000    0.01119    0.02985 =
         0.02817    0.00055    0.00611    0.00569
AFIX  23
H16A  2   -0.246443    0.052834    0.555698    11.00000   -1.20000
H16B  2   -0.169356   -0.053163    0.571105    11.00000   -1.20000
AFIX   0

C7    1    0.318964    0.449303    0.514260    11.00000    0.01742    0.05665 =
         0.03992   -0.00183    0.00343   -0.00050
AFIX  23
H7A   2    0.309641    0.402556    0.470129    11.00000   -1.20000
H7B   2    0.231546    0.438916    0.549384    11.00000   -1.20000
AFIX   0
HKLF 4

REM
REM R1 =  0.0345 for    2807 Fo > 4sig(Fo)  and  0.0641 for all    3756 data
REM    282 parameters refined using      0 restraints

END

WGHT      0.0191      2.7275

REM Highest difference peak  0.768,  deepest hole -0.492,  1-sigma level  0.102
Q1    1  -0.3521  0.0000  0.5000  10.50000  0.05    0.77
Q2    1   0.1151  0.5000  0.5000  10.50000  0.05    0.67
Q3    1   0.2617  0.2584  0.2888  11.00000  0.05    0.62
Q4    1   0.7655  0.2601  0.2813  11.00000  0.05    0.55
Q5    1   0.1607  0.4224  0.5040  11.00000  0.05    0.49
Q6    1   0.8570  0.1966  0.2666  11.00000  0.05    0.44
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   2  -5  18 528.064 36.4619   1
  -2  -5 -18 577.613 36.8068   1
  -2   5 -18 552.789 40.2735   1
   2  -5 -18 524.912 35.8705   1
  -2  -5  18 516.067 17.1924   1
  -2   5 -18 530.421 35.9119   1
   2  -5 -18 592.446 35.7615   1
  -2  -5  18 573.834 39.5870   1
  -3   5  18 29.7129 9.47337   1
   3  -5  18 38.8046 18.2915   1
  -3  -5 -18 39.1023 18.2088   1
  -3  -5 -18 10.6539 12.7944   1
   3   5 -18 -17.389 17.0393   1
  -3  -5 -18 52.9534 18.1757   1
  -3  -5  18 24.0525 19.8481   1
   3  -5 -18 32.6620 17.7816   1
   3  -5 -18 7.20831 17.3968   1
  -3   5 -18 17.7024 17.5019   1
  -3   5 -18 28.6763 19.9473   1
  -4  -5 -18 292.071 33.1078   1
  -4  -5 -18 208.176 23.5477   1
  -4  -5 -18 233.449 25.9004   1
  -4  -5 -18 341.637 35.0385   1
  -4   5 -18 277.758 33.2476   1
   4  -5 -18 323.203 32.0892   1
  -4  -5  18 330.668 36.2142   1
  -4  -5  18 215.543 14.4518   1
   4  -5 -18 348.066 33.5207   1
   0  -6  18 63.4965 19.4170   1
   0  -6 -18 85.5743 18.1805   1
   0  -6 -18 96.1591 19.8011   1
   0   6  18 54.7641 9.95208   1
   0   6 -18 35.4177 19.2134   1
  -1   6  18 0.92755 9.61438   1
   1   6 -18 7.55443 18.3312   1
  -1  -6 -18 14.4630 12.9547   1
  -1  -6 -18 48.4787 18.4823   1
  -1  -6 -18 -6.2179 17.8742   1
   1  -6  18 67.5872 20.4454   1
  -1  -6  18 34.9520 20.2003   1
   1  -6 -18 15.1849 17.3633   1
  -1   6 -18 27.5384 19.3353   1
  -1  -6  18 6.26683 3.17187   1
   1  -6 -18 31.2860 18.4701   1
  -2  -6 -18 -9.7802 18.4646   1
  -2   6  18 -7.1180 9.43498   1
  -2  -6 -18 14.0507 17.0247   1
  -2  -6 -18 -24.899 11.6843   1
   2   6 -18 -46.888 17.4214   1
   2  -6  18 23.2881 20.2848   1
  -2   6 -18 -21.051 18.3263   1
  -2  -6  18 -5.2751 4.27754   1
  -2  -6  18 30.8673 19.6291   1
  -2   6 -18 -25.684 16.9298   1
   2  -6 -18 36.9755 17.4349   1
   2  -6 -18 -5.5062 18.2772   1
  -3  -6 -18 11.0044 13.2639   1
   3   6 -18 11.8761 15.6710   1
  -3  -6 -18 -4.8692 18.2584   1
  -3  -6 -18 32.2694 17.9585   1
   3  -6 -18 -9.2321 17.9561   1
  -3  -6  18 3.66092 17.9879   1
  -3   6 -18 -35.185 17.4415   1
   3  -6 -18 33.0271 19.0154   1
   0   7  18 368.524 21.6396   1
   0  -7  18 321.684 32.2324   1
   0  -7 -18 337.136 33.1311   1
   0  -7 -18 246.832 30.0652   1
   0  -7 -18 259.986 30.1414   1
   0   7 -18 308.954 31.0320   1
  -1  -7 -18 20.2269 18.0021   1
  -1  -7 -18 32.0714 17.2358   1
  -1  -7 -18 -12.795 12.7767   1
   1   7 -18 2.06301 15.4548   1
   1  -7  18 16.0401 19.0153   1
   1  -7 -18 34.3045 17.0856   1
  -1  -7  18 11.8458 20.2363   1
  -1   7 -18 -31.846 19.2023   1
  -1   7 -18 -7.2978 17.9734   1
   1  -7 -18 19.5717 16.6257   1
  -2  -7 -18 309.423 39.7253   1
   2  -7 -18 404.644 31.5716   1
  -2  -7  18 414.658 11.2328   1
   0   0  19 3.97775 6.38559   1
   0   0 -19 -29.840 16.6363   1
  -1   0  19 25.5483 7.73209   1
  -1   0 -19 13.7306 17.5427   1
   1   0 -19 -29.615 16.2290   1
   2   0 -19 -22.708 17.3715   1
  -2   0 -19 -3.9596 17.1742   1
  -2   0  19 2.91111 7.33989   1
  -3   0  19 -13.040 7.13137   1
  -3   0 -19 32.9470 20.3119   1
  -3   0 -19 -10.940 17.1380   1
   3   0 -19 -4.2294 17.8035   1
  -4   0 -19 11.0063 18.8979   1
  -4   0 -19 -6.8427 20.0788   1
   4   0 -19 -6.5609 17.1236   1
   0  -1 -19 34.8136 16.8009   1
   0   1 -19 -13.373 17.2763   1
   0   1  19 -2.0059 6.53918   1
   0  -1  19 2.77629 5.44235   1
  -1  -1 -19 68.9740 17.8698   1
   1   1 -19 50.0501 17.0955   1
  -1   1  19 100.893 14.6752   1
  -1   1 -19 48.6051 18.4414   1
   1  -1 -19 75.7409 19.5061   1
  -2  -1 -19 41.5026 17.2841   1
  -2   1  19 25.0272 7.91546   1
   2   1 -19 -17.826 16.3789   1
  -2  -1 -19 3.69261 9.66611   1
  -2   1 -19 0.22262 16.6279   1
   2  -1 -19 10.8478 17.9636   1
   3   1 -19 74.4286 20.1695   1
  -3  -1 -19 62.4561 10.6261   1
  -3  -1 -19 38.2996 20.4472   1
  -3  -1 -19 92.6451 19.5076   1
  -3   1  19 37.1620 9.04906   1
   3  -1 -19 92.0418 20.3597   1
  -3   1 -19 68.1041 18.6127   1
  -3   1 -19 38.1906 23.3325   1
  -3  -1  19 42.9618 8.09117   1
  -3   1 -19 39.6275 8.43561   1
  -4   1  19 15.0280 8.70527   1
  -4  -1 -19 48.1995 20.3699   1
  -4  -1 -19 -19.717 18.1796   1
   4   1 -19 3.63644 18.3923   1
  -4  -1 -19 -3.4793 9.34613   1
  -4   1 -19 42.7857 19.1133   1
  -4   1 -19 -8.0005 17.5913   1
   4  -1 -19 -15.723 19.2009   1
   0   2 -19 5.69181 17.7265   1
   0  -2  19 21.5929 4.99085   1
   0   2  19 17.2294 7.24144   1
   0  -2 -19 14.1342 17.1158   1
  -1  -2 -19 10.0913 16.9753   1
   1   2 -19 -12.823 16.2325   1
  -1   2  19 -6.0112 7.75653   1
   1  -2 -19 -10.095 16.7222   1
  -1   2 -19 -9.4735 17.1504   1
   2   2 -19 105.965 19.8221   1
  -2  -2 -19 123.989 22.4164   1
  -2   2  19 77.4381 10.1092   1
  -2  -2 -19 87.9518 12.0383   1
   2  -2 -19 99.8605 19.4122   1
  -2   2 -19 62.2280 18.8262   1
  -3  -2 -19 24.3699 10.0713   1
  -3  -2 -19 2.05451 19.2184   1
   3   2 -19 26.1809 19.0619   1
  -3   2  19 28.4030 8.80010   1
  -3  -2 -19 10.8179 18.7790   1
  -3   2 -19 17.6405 18.3998   1
  -3  -2  19 8.90694 6.68955   1
   3  -2 -19 13.0482 17.7350   1
  -3   2 -19 3.51100 20.4105   1
   4   2 -19 49.1536 18.4354   1
  -4  -2 -19 23.2809 20.5269   1
  -4  -2 -19 58.4404 18.9519   1
  -4   2 -19 29.2235 19.5739   1
   4  -2 -19 41.5607 19.1579   1
   0  -3 -19 19.0770 17.9557   1
   0   3 -19 -45.486 16.9814   1
   0   3  19 3.78922 7.37932   1
  -1  -3 -19 71.6538 20.1772   1
   1   3 -19 35.9893 17.0680   1
  -1   3  19 63.9333 10.1747   1
  -1  -3  19 82.8945 10.1598   1
   1  -3 -19 38.0530 19.7739   1
  -1   3 -19 51.8965 19.8080   1
  -2  -3 -19 -13.484 12.5947   1
  -2  -3 -19 55.8101 19.5944   1
  -2   3  19 -6.8409 8.29834   1
   2   3 -19 5.32673 17.9555   1
  -2   3 -19 -22.348 16.5857   1
   2  -3 -19 9.17868 17.8463   1
  -3  -3 -19 99.2042 20.6810   1
  -3   3  19 124.993 17.7067   1
  -3  -3 -19 56.5379 19.5531   1
   3   3 -19 82.0971 21.0820   1
  -3   3 -19 74.5765 19.4652   1
   3  -3 -19 110.538 21.1441   1
  -3  -3  19 68.6166 7.69953   1
   0  -4 -19 3.53975 17.6684   1
   0   4  19 14.6882 8.04084   1
   0  -4  19 -1.0354 17.3583   1
   0   4 -19 -7.9412 18.4314   1
  -1  -4 -19 19.1786 17.7319   1
   1  -4  19 -6.3818 17.8568   1
  -1  -4 -19 -5.6023 11.3238   1
   1   4 -19 -13.953 16.7843   1
  -1  -4  19 0.49670 4.79435   1
   1  -4 -19 27.4187 18.4006   1
  -1  -4  19 16.9644 18.3532   1
  -1   4 -19 -9.0688 18.0336   1
  -2  -4 -19 34.9596 19.8052   1
  -2   4  19 9.10985 8.74410   1
   2   4 -19 28.2698 18.8341   1
  -2  -4 -19 27.4688 12.0503   1
  -2  -4  19 25.5491 18.7247   1
  -2   4 -19 27.7409 19.6377   1
  -2   4 -19 -14.170 17.9309   1
   2  -4 -19 43.9243 19.1361   1
  -3  -4 -19 18.1613 19.4483   1
   3   4 -19 39.9786 17.8311   1
  -3   4  19 0.35997 9.25427   1
  -3  -4 -19 24.6955 17.9216   1
  -3  -4 -19 3.11554 11.7191   1
  -3   4 -19 -21.247 16.8430   1
   3  -4 -19 24.9198 17.7593   1
  -3  -4  19 37.0968 19.7905   1
   0   5 -19 -21.783 16.9062   1
   0  -5 -19 5.06265 16.9714   1
   0  -5 -19 -0.3566 11.6268   1
   0  -5 -19 11.5135 17.6438   1
   0   5  19 22.9607 8.76395   1
   0  -5  19 61.9817 19.5919   1
  -1  -5 -19 77.5042 18.7694   1
  -1  -5 -19 53.2376 19.9337   1
   1  -5  19 135.142 22.4790   1
  -1   5  19 58.7386 10.1420   1
  -1  -5 -19 84.1958 14.6127   1
  -1  -5  19 90.5193 20.8398   1
   1  -5 -19 61.3877 18.6725   1
  -1   5 -19 106.752 20.4978   1
   1  -5 -19 104.830 19.6222   1
  -2  -5 -19 16.0684 11.3552   1
  -2  -5 -19 -10.155 17.5794   1
   2   5 -19 59.4380 25.5210   1
  -2  -5 -19 -3.7348 18.0966   1
  -2   5  19 20.9536 8.71864   1
   2  -5  19 33.0307 18.4883   1
  -2   5 -19 -7.0263 17.6439   1
   2  -5 -19 26.7099 18.5835   1
  -2  -5  19 49.8336 27.1171   1
   0   6  19 21.0418 8.39437   1
  -1   6  19 -7.5274 8.63710   1
   0   0 -20 -4.9020 17.0579   1
  -1   0 -20 -29.807 17.1566   1
  -1   0  20 -10.754 6.67939   1
   1   0 -20 -21.423 17.5298   1
  -2   0  20 -13.785 7.23314   1
  -2   0 -20 -10.937 17.7955   1
  -3   0 -20 26.1826 22.3894   1
   0  -1 -20 361.991 31.4178   1
   0  -1  20 396.113 17.4234   1
   0   1  20 375.216 17.4459   1
   0   1 -20 293.897 29.7304   1
  -1  -1 -20 22.1329 17.4725   1
  -1   1  20 5.26113 7.44884   1
   1   1 -20 11.4050 15.3454   1
   1  -1 -20 34.2444 16.7757   1
  -1  -1  20 14.4156 6.49081   1
  -1   1 -20 -19.630 17.7538   1
  -2   1  20 315.961 19.1741   1
   2   1 -20 394.482 39.3612   1
  -2  -1 -20 357.387 33.3132   1
  -2   1 -20 347.846 33.7245   1
  -2  -1  20 365.064 17.5684   1
   0   2 -20 118.568 19.8832   1
   0   2  20 176.325 14.6685   1
  -1   2  20 -1.3967 7.92782   1
  -1  -2 -20 5.41620 16.2974   1
  -1  -2  20 6.53613 7.28364   1
   1  -2 -20 41.9102 18.1061   1
  -1   2 -20 1.51079 18.1483   1
  -2   2  20 5.17336 7.80698   1
  -2  -2  20 8.02774 6.28664   1
  -2   2 -20 4.70969 17.7542   1
   0   3  20 769.912 26.0942   1
  -1   3  20 48.1450 9.36185   1
  -1  -3  20 50.3424 5.80673   1
  -2   3 -20 304.627 32.7389   1
   0   4  20 3.72737 7.54047   1
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details 'SADABS 2014/5'
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7452
 _exptl_absorpt_correction_T_min  0.6117
 _exptl_special_details
;
_shelx_hkl_checksum              9872
_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_gamma-123K
_database_code_depnum_ccdc_archive 'CCDC 1582833'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   7.3304(5)
_cell_length_b                   7.7934(5)
_cell_length_c                   18.5912(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.229(3)
_cell_angle_gamma                90
_cell_volume                     1053.65(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2908
_cell_measurement_theta_min      2.8788
_cell_measurement_theta_max      25.4646

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    4.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7090
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1924
_reflns_number_gt                1524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0036P)²+2.2833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1924
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.31290(6) 0.64185(6) 0.51525(2) 0.02015(13) Uani 1 1 d . . . . .
Fe1 Fe -0.2500 0.70664(11) 0.2500 0.0115(2) Uani 1 2 d S T P . .
N4 N -0.6580(5) 0.3845(5) 0.34821(18) 0.0197(8) Uani 1 1 d . . . . .
N2 N -0.4034(4) 0.9251(4) 0.29052(17) 0.0129(8) Uani 1 1 d . . . . .
H2 H -0.5247 0.9396 0.2599 0.016 Uiso 1 1 calc R U . . .
C4 C -0.2111(5) 0.8414(5) 0.4801(2) 0.0151(9) Uani 1 1 d . . . . .
H4 H -0.2953 0.8964 0.5075 0.018 Uiso 1 1 calc R U . . .
N3 N -0.4590(5) 0.5374(4) 0.27309(19) 0.0197(9) Uani 1 1 d . . . . .
N1 N -0.1422(5) 0.7336(4) 0.36629(17) 0.0126(8) Uani 1 1 d . . . . .
C6 C -0.4314(6) 0.8864(6) 0.3655(2) 0.0165(10) Uani 1 1 d . . . . .
H6A H -0.5308 0.8006 0.3660 0.020 Uiso 1 1 calc R U . . .
H6B H -0.4687 0.9919 0.3895 0.020 Uiso 1 1 calc R U . . .
C8 C -0.5546(6) 0.4571(5) 0.3052(2) 0.0150(10) Uani 1 1 d . . . . .
C1 C 0.0216(6) 0.6796(5) 0.3990(2) 0.0144(10) Uani 1 1 d . . . . .
H1 H 0.1030 0.6221 0.3712 0.017 Uiso 1 1 calc R U . . .
C9 C -0.7395(6) 0.2353(6) 0.3347(2) 0.0131(9) Uani 1 1 d . . . . .
N5 N -0.8167(5) 0.1058(5) 0.32978(18) 0.0214(9) Uani 1 1 d . . . . .
C5 C -0.2558(5) 0.8173(5) 0.4061(2) 0.0127(9) Uani 1 1 d . . . . .
C3 C -0.0426(6) 0.7846(5) 0.5140(2) 0.0160(10) Uani 1 1 d . . . . .
H3 H -0.0089 0.7999 0.5646 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0744(6) 0.7055(5) 0.4720(2) 0.0144(9) Uani 1 1 d . . . . .
C7 C -0.2885(6) 1.0795(5) 0.2855(2) 0.0176(10) Uani 1 1 d . . . . .
H7A H -0.1868 1.0803 0.3259 0.021 Uiso 1 1 calc R U . . .
H7B H -0.3636 1.1839 0.2893 0.021 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0153(2) 0.0251(3) 0.0186(2) 0.0008(2) -0.00369(16) 0.0028(2)
Fe1 0.0123(5) 0.0099(5) 0.0119(4) 0.000 -0.0004(3) 0.000
N4 0.023(2) 0.018(2) 0.0197(19) -0.0036(17) 0.0092(16) -0.0020(18)
N2 0.0089(18) 0.0162(19) 0.0133(18) 0.0004(15) 0.0000(14) -0.0011(15)
C4 0.013(2) 0.017(2) 0.017(2) -0.0022(19) 0.0087(17) -0.0006(19)
N3 0.020(2) 0.013(2) 0.025(2) 0.0009(17) -0.0003(17) -0.0025(17)
N1 0.0119(19) 0.0127(19) 0.0131(18) 0.0002(15) 0.0014(15) 0.0011(15)
C6 0.014(2) 0.017(3) 0.019(2) -0.0007(19) 0.0027(17) 0.0057(19)
C8 0.015(2) 0.014(2) 0.014(2) -0.0031(19) -0.0069(19) 0.0022(19)
C1 0.015(2) 0.009(2) 0.020(2) 0.0000(18) 0.0030(18) 0.0016(17)
C9 0.009(2) 0.024(3) 0.007(2) 0.0023(18) 0.0031(16) 0.009(2)
N5 0.020(2) 0.026(2) 0.019(2) -0.0016(17) 0.0041(16) -0.0057(19)
C5 0.012(2) 0.011(2) 0.016(2) 0.0007(17) 0.0009(17) 0.0007(17)
C3 0.018(2) 0.018(2) 0.011(2) 0.0017(18) -0.0010(18) -0.004(2)
C2 0.012(2) 0.018(2) 0.013(2) 0.0053(18) -0.0010(17) -0.0010(19)
C7 0.020(3) 0.011(2) 0.021(2) -0.0045(18) -0.0005(19) 0.0001(19)

_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
Br1 C2 1.896(4) . ?
Fe1 N3 2.106(4) 2_455 ?
Fe1 N3 2.106(4) . ?
Fe1 N1 2.216(3) 2_455 ?
Fe1 N1 2.216(3) . ?
Fe1 N2 2.224(3) 2_455 ?
Fe1 N2 2.224(3) . ?
N4 C8 1.299(5) . ?
N4 C9 1.317(6) . ?
N2 C6 1.466(5) . ?
N2 C7 1.479(5) . ?
C4 C5 1.386(5) . ?
C4 C3 1.386(6) . ?
N3 C8 1.159(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.350(5) . ?
C6 C5 1.508(5) . ?
C1 C2 1.378(5) . ?
C9 N5 1.155(5) . ?
C3 C2 1.376(6) . ?
C7 C7 1.498(8) 2_455 ?

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
N3 Fe1 N3 102.47(19) 2_455 . ?
N3 Fe1 N1 92.28(13) 2_455 2_455 ?
N3 Fe1 N1 94.54(13) . 2_455 ?
N3 Fe1 N1 94.54(13) 2_455 . ?
N3 Fe1 N1 92.27(13) . . ?
N1 Fe1 N1 169.11(18) 2_455 . ?
N3 Fe1 N2 89.92(12) 2_455 2_455 ?
N3 Fe1 N2 163.81(13) . 2_455 ?
N1 Fe1 N2 74.35(12) 2_455 2_455 ?
N1 Fe1 N2 97.15(12) . 2_455 ?
N3 Fe1 N2 163.81(13) 2_455 . ?
N3 Fe1 N2 89.92(12) . . ?
N1 Fe1 N2 97.15(12) 2_455 . ?
N1 Fe1 N2 74.35(12) . . ?
N2 Fe1 N2 80.06(17) 2_455 . ?
C8 N4 C9 123.6(3) . . ?
C6 N2 C7 112.1(3) . . ?
C6 N2 Fe1 107.6(2) . . ?
C7 N2 Fe1 106.6(2) . . ?
C5 C4 C3 119.5(4) . . ?
C8 N3 Fe1 161.0(3) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Fe1 126.9(3) . . ?
C5 N1 Fe1 114.4(3) . . ?
N2 C6 C5 109.7(3) . . ?
N3 C8 N4 171.7(4) . . ?
N1 C1 C2 121.6(4) . . ?
N5 C9 N4 173.1(4) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 121.9(4) . . ?
C2 C3 C4 118.0(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 Br1 118.9(3) . . ?
C1 C2 Br1 120.6(3) . . ?
N2 C7 C7 109.7(3) . 2_455 ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-3

_shelx_res_file                  
;
TITL
CELL 0.71076 7.3304 7.7934 18.5912 90 97.2289 90
ZERR 2 0.0005 0.0005 0.0014 0 0.0027 0
LATT 1
SYMM 0.5-X,+Y,0.5-Z
SFAC C H Br Fe N
UNIT 36 32 4 2 20

L.S. 4
PLAN  20
TEMP -150.15
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\d161014c_0m.hkl">
REM </olex2.extras>

WGHT    0.003600    2.283300
FVAR       0.42441
BR1   3    0.312901    0.641850    0.515247    11.00000    0.01527    0.02506 =
         0.01863    0.00080   -0.00369    0.00278
FE1   4   -0.250000    0.706640    0.250000    10.50000    0.01229    0.00993 =
         0.01191    0.00000   -0.00039    0.00000
N4    5   -0.658006    0.384537    0.348210    11.00000    0.02275    0.01821 =
         0.01974   -0.00355    0.00922   -0.00198
N2    5   -0.403411    0.925119    0.290521    11.00000    0.00890    0.01624 =
         0.01335    0.00042    0.00001   -0.00107
AFIX  13
H2    2   -0.524664    0.939610    0.259872    11.00000   -1.20000
AFIX   0
C4    1   -0.211068    0.841405    0.480137    11.00000    0.01275    0.01742 =
         0.01674   -0.00221    0.00865   -0.00065
AFIX  43
H4    2   -0.295307    0.896439    0.507472    11.00000   -1.20000
AFIX   0
N3    5   -0.458969    0.537450    0.273093    11.00000    0.02047    0.01319 =
         0.02464    0.00092   -0.00030   -0.00245
N1    5   -0.142225    0.733621    0.366286    11.00000    0.01185    0.01270 =
         0.01305    0.00018    0.00137    0.00108
C6    1   -0.431378    0.886416    0.365541    11.00000    0.01401    0.01704 =
         0.01871   -0.00066    0.00272    0.00570
AFIX  23
H6A   2   -0.530774    0.800556    0.365957    11.00000   -1.20000
H6B   2   -0.468657    0.991878    0.389548    11.00000   -1.20000
AFIX   0
C8    1   -0.554557    0.457134    0.305162    11.00000    0.01534    0.01364 =
         0.01376   -0.00307   -0.00689    0.00218
C1    1    0.021604    0.679594    0.399026    11.00000    0.01506    0.00868 =
         0.01981   -0.00002    0.00302    0.00161
AFIX  43
H1    2    0.103012    0.622129    0.371178    11.00000   -1.20000
AFIX   0
C9    1   -0.739516    0.235340    0.334733    11.00000    0.00889    0.02421 =
         0.00677    0.00226    0.00306    0.00941
N5    5   -0.816655    0.105809    0.329776    11.00000    0.02022    0.02598 =
         0.01850   -0.00157    0.00406   -0.00565
C5    1   -0.255758    0.817315    0.406146    11.00000    0.01173    0.01061 =
         0.01557    0.00073    0.00089    0.00069
C3    1   -0.042563    0.784610    0.513954    11.00000    0.01779    0.01839 =
         0.01110    0.00166   -0.00097   -0.00368
AFIX  43
H3    2   -0.008871    0.799857    0.564580    11.00000   -1.20000
AFIX   0
C2    1    0.074402    0.705493    0.471981    11.00000    0.01218    0.01763 =
         0.01285    0.00526   -0.00100   -0.00103
C7    1   -0.288459    1.079508    0.285455    11.00000    0.02017    0.01111 =
         0.02063   -0.00449   -0.00049    0.00008
AFIX  23
H7A   2   -0.186760    1.080341    0.325900    11.00000   -1.20000
H7B   2   -0.363569    1.183911    0.289283    11.00000   -1.20000
AFIX   0
HKLF 4

REM
REM R1 =  0.0401 for    1524 Fo > 4sig(Fo)  and  0.0638 for all    1924 data
REM    141 parameters refined using      0 restraints

END

WGHT      0.0036      2.2830

REM Highest difference peak  0.482,  deepest hole -0.518,  1-sigma level  0.124
Q1    1   0.3822  0.7819  0.5077  11.00000  0.05    0.48
Q2    1  -0.8159  0.2117  0.3103  11.00000  0.05    0.47
Q3    1  -0.1357  0.9884  0.5662  11.00000  0.05    0.43
Q4    1   0.2757  0.6352  0.4521  11.00000  0.05    0.42
Q5    1  -0.7774  0.2710  0.4166  11.00000  0.05    0.40
Q6    1  -0.5657  0.5930  0.3694  11.00000  0.05    0.40
Q7    1  -0.2085  0.4563  0.3797  11.00000  0.05    0.40
Q8    1  -0.1765  0.6242  0.3390  11.00000  0.05    0.40
Q9    1   0.3012  0.4413  0.5418  11.00000  0.05    0.39
Q10   1  -0.5308  0.9120  0.3825  11.00000  0.05    0.38
Q11   1  -0.5403  0.7453  0.3587  11.00000  0.05    0.38
Q12   1  -0.4605  0.5640  0.3007  11.00000  0.05    0.38
Q13   1   0.1625  0.6573  0.3268  11.00000  0.05    0.38
Q14   1  -0.2790  0.5825  0.3680  11.00000  0.05    0.38
Q15   1  -0.2464  0.7177  0.3679  11.00000  0.05    0.38
Q16   1  -0.6122  0.7146  0.4078  11.00000  0.05    0.38
Q17   1  -0.6365  0.8520  0.3453  11.00000  0.05    0.37
Q18   1  -0.3714  0.9170  0.5334  11.00000  0.05    0.37
Q19   1  -0.4975  1.1265  0.4033  11.00000  0.05    0.37
Q20   1  -0.0350  0.6945  0.4974  11.00000  0.05    0.37
;
_shelx_res_checksum              31216

_shelx_hkl_file                  
;
   2   0   0 2681.42 60.3388   1
  -2   0   0 2721.21 60.2043   1
   3   0   0  -2.466 6.68231   1
  -3   0   0 -4.3199 6.53166   1
   4   0   0 514.396 31.2198   1
  -4   0   0 458.635 29.6142   1
   5   0   0 -1.5735 12.2334   1
  -5   0   0 -1.3362 11.8185   1
   6   0   0 46.1422 17.8529   1
  -6   0   0 35.3681 17.5398   1
  -7   0   0 14.2215 21.4513   1
   7   0   0 -22.952 20.7422   1
  -8   0   0 273.271 48.2799   1
   1  -1   0 535.083 14.8601   1
  -1  -1   0 536.435 19.7001   1
   1   1   0 537.995 19.6795   1
  -1   1   0 534.542 14.5879   1
   1   1   0 524.705 9.62421   1
  -2  -1   0 25.0085 8.56276   1
   2  -1   0 19.7174 6.17825   1
  -2   1   0 15.6126 5.63003   1
   2   1   0 25.0665  8.0576   1
  -3  -1   0 74.8738 14.8558   1
   3  -1   0  63.071 12.6571   1
  -3   1   0  73.866 12.8293   1
   3   1   0 82.8096 14.5701   1
  -4  -1   0  5.7157 10.2976   1
   4  -1   0 9.80732 9.05358   1
  -4   1   0 22.5933  9.6666   1
   4   1   0 4.26271 10.0129   1
   5  -1   0 511.447 34.8297   1
  -5  -1   0 539.058 37.7808   1
  -5   1   0 539.823 34.7418   1
   5   1   0 556.633  37.659   1
  -6  -1   0  200.32 32.4352   1
   6  -1   0 175.517 42.1986   1
   6   1   0 223.645 34.8638   1
   7  -1   0 732.367 53.7056   1
  -7  -1   0 693.491 52.0976   1
   7   1   0 726.444 86.6641   1
  -7   1   0 685.588 49.3276   1
  -8  -1   0 148.015  35.164   1
   8  -1   0 144.763 34.7813   1
  -8   1   0 106.526 29.5054   1
   8   1   0 252.934 49.5186   1
   0  -2   0 1674.86 37.0235   1
   0   2   0 1682.12 37.8594   1
   1  -2   0 2508.58 45.0178   1
  -1  -2   0 2485.62 57.1976   1
   1  -2   0 2577.10 45.7152   1
   1   2   0 2503.14 57.1047   1
  -2  -2   0 938.167 36.6918   1
   2  -2   0 941.122 27.1181   1
   2   2   0 937.871 17.0563   1
   2   2   0 934.165 35.8858   1
  -2   2   0 909.679 26.2512   1
  -3  -2   0 12.8565 2.02361   1
  -3  -2   0 8.97678 9.40012   1
   3  -2   0 19.9035  7.2641   1
   3   2   0 7.70836 8.56466   1
  -3   2   0 14.7574 6.69166   1
  -4  -2   0 213.192 7.17576   1
   4  -2   0  210.05 20.4005   1
  -4  -2   0 218.766 25.7654   1
   4   2   0 199.155 23.8036   1
  -4   2   0 220.066 19.0874   1
   5  -2   0 77.5328  17.024   1
  -5  -2   0 76.7061 19.3764   1
  -5  -2   0 59.2994 5.03984   1
   5   2   0 72.5656  18.522   1
  -5   2   0 85.7907 16.4826   1
  -6  -2   0 14.0575 19.6624   1
  -6  -2   0 22.7191 3.70084   1
   6  -2   0 16.7166 16.1548   1
   6   2   0 41.2481 20.3354   1
  -6   2   0 44.6829 17.7373   1
   7  -2   0 561.275 47.2966   1
  -7  -2   0 503.132 51.1713   1
  -7  -2   0 481.368 15.2841   1
   7   2   0  602.85 51.4234   1
  -7   2   0 507.942 42.7056   1
   8  -2   0 108.963 32.1501   1
  -8  -2   0 60.1657  8.6111   1
  -8  -2   0 42.4533 35.2873   1
  -8   2   0 58.5888 26.9551   1
   8   2   0   67.98 36.4346   1
   0  -3   0 1320.69 34.9449   1
   0   3   0 1317.75 36.2634   1
   1  -3   0 683.773 19.8433   1
  -1  -3   0 666.012 28.4623   1
   1   3   0 681.397 28.6021   1
   2  -3   0 886.567 25.5119   1
  -2  -3   0 874.291 38.5385   1
   2   3   0 891.111  19.073   1
   2   3   0 881.774 37.2343   1
  -3  -3   0 1272.98 51.8117   1
   3  -3   0 1164.51 37.0686   1
  -3   3   0 1251.67 36.5597   1
   3   3   0 1308.94 50.8611   1
   4  -3   0 6.75974 8.50387   1
  -4  -3   0 17.8731 13.1079   1
   4   3   0 8.62657 12.2092   1
  -4   3   0 -0.9984 7.30974   1
   5  -3   0 17.1374 12.7479   1
  -5  -3   0 26.7167 17.9742   1
  -5   3   0 -1.8336 9.77474   1
   5   3   0 18.5391  16.654   1
  -6  -3   0 214.027 34.8069   1
   6  -3   0 234.573 31.7656   1
  -6   3   0 170.127 25.4458   1
   6   3   0 217.404 35.8096   1
   7  -3   0 -24.784 22.1604   1
  -7  -3   0 37.2337 29.0781   1
   7   3   0 3.67988 25.6623   1
  -7   3   0 11.3219 19.0737   1
   8  -3   0 127.132 31.8283   1
  -8  -3   0 76.0984 39.0792   1
  -8   3   0 51.7591  27.043   1
   8   3   0 28.0073 37.0335   1
   0  -4   0 961.301 31.4927   1
   0   4   0 975.649 32.8393   1
  -1  -4   0 176.558 17.5974   1
   1  -4   0 193.992 12.5988   1
   1   4   0 163.644 17.8759   1
   2  -4   0 628.598 20.7348   1
  -2  -4   0 633.064 34.4522   1
   2  -4   0 643.848   20.61   1
   2   4   0 648.721 34.3811   1
   3  -4   0  12.589 6.88869   1
  -3  -4   0 15.7001 12.9172   1
   3   4   0 14.2007 3.51707   1
   3   4   0 -2.1211 9.75964   1
  -4  -4   0 87.2322 19.6004   1
   4  -4   0 57.6398 11.5186   1
   4   4   0 45.2643 16.8562   1
   5  -4   0 15.7552 12.5846   1
  -5  -4   0 -15.725 19.7862   1
   5   4   0 -32.109 18.3524   1
  -5   4   0 -5.0934 9.84604   1
  -6  -4   0 454.429 46.8372   1
   6  -4   0 467.191 36.2125   1
  -6   4   0 400.238 32.4084   1
   6   4   0 417.521 52.2323   1
  -7  -4   0 411.667 55.5933   1
   7  -4   0 338.367 41.2321   1
   7   4   0  352.18 49.8763   1
  -7   4   0 383.379 37.1877   1
   0  -5   0 238.331 18.2541   1
   0   5   0 235.758 17.6612   1
  -1  -5   0 959.538 39.4707   1
   1  -5   0 955.192 28.9299   1
   1   5   0 964.658 40.5062   1
  -2  -5   0 -14.197 11.1985   1
   2  -5   0  10.822  5.9406   1
   2   5   0 -15.941 10.0418   1
   3  -5   0 3.99537 6.50593   1
   3  -5   0 -6.3469 6.15413   1
  -3  -5   0   16.53   13.77   1
   3   5   0 0.99297 13.3484   1
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   5   0   2 11.1821  13.965   1
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   7   0   2 39.3172  24.684   1
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   8   0   2  787.77 70.1284   1
   8  -1  -2 174.694 33.1266   1
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   8   1  -2  170.27 34.8034   1
  -8   1   2 176.493 31.8772   1
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   7  -1  -2  156.07 28.6674   1
  -7   1   2 90.3783 26.1504   1
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   6  -1  -2 166.136 28.8128   1
   6   1  -2 200.164 28.4398   1
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   5  -1  -2  54.329 15.1618   1
   5   1  -2 51.3919 16.1018   1
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   4  -1  -2 68.8387 13.5263   1
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   4   1  -2  61.021 14.4224   1
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   3   1  -2 870.929 35.4182   1
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   2  -1  -2 119.956 11.6542   1
   2   1  -2 122.286 13.0713   1
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   0   1  -2 695.743  15.248   1
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   1   1   2 1868.01 49.6634   1
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   1   1   2 1942.27  33.571   1
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   2   1   2 1619.02 49.8291   1
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   3  -1   2 9.23507 7.91175   1
   3   1   2 3.83877 9.41623   1
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   4  -1   2 110.831 20.0194   1
   4   1   2 182.484 22.8535   1
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   5  -1   2 42.1648 15.1489   1
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   5   1   2 49.5076 18.3663   1
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   6  -1   2 243.266 39.6402   1
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   7  -1   2 26.0003  24.364   1
   7   1   2 36.4688 25.8828   1
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   8  -1   2 136.225  37.494   1
   8   1   2 147.984 37.1522   1
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   8   2  -2 180.336 37.8906   1
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   7  -2  -2 363.292 39.9716   1
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   7   2  -2 305.453 41.3407   1
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   6  -2  -2 56.4879 19.9025   1
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   2   2  -2  946.40 34.4937   1
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   2   2   2 309.533 23.6494   1
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   3  -2   2 180.281 16.0318   1
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   6  -2   2 163.664 28.1262   1
   6   2   2  183.38 34.8163   1
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   7  -2   2 487.264 45.4508   1
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   7   2   2 420.184 49.7364   1
   8  -2   2 187.186 37.0095   1
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   8   2   2  112.91 37.6843   1
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   8  -3  -2  563.85 54.0117   1
   8   3  -2 476.182 61.7756   1
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   7  -3  -2 343.166  39.557   1
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   7   3  -2 317.409 41.7735   1
   6  -3  -2 255.412 29.3388   1
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   6   3  -2 293.781 36.6224   1
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   5   3  -2 33.7006 16.9439   1
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   4   3  -2 139.699 20.9877   1
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   3  -3  -2 288.644 19.6445   1
   3   3  -2 294.706 23.0417   1
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   2  -3   2 11.2494 4.05831   1
   2   3   2 19.4112 10.1417   1
   2   3   2 2.45416   3.217   1
   3  -3   2 207.042 15.8651   1
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   3   3   2  190.49 23.0746   1
   4  -3   2 111.669 17.3845   1
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   4   3   2 145.362  24.082   1
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   5  -3   2 194.979  24.916   1
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   5   3   2 162.294 32.4157   1
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   6  -3   2 777.459 47.4221   1
   6   3   2 645.511 52.4877   1
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   7  -3   2 246.188 42.3335   1
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  -7   3  -2 268.491 34.8569   1
   7   3   2 264.959 41.2773   1
   8  -3   2  626.14 59.0798   1
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   7  -4  -2 23.5629 22.7915   1
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   7   4  -2 35.5247 28.3529   1
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   6  -4  -2 40.1872 17.4016   1
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   5  -4  -2 107.648  21.548   1
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   5   4  -2 68.5881 20.1532   1
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   4  -4  -2 159.607  19.207   1
   4   4  -2 235.716 25.7601   1
   3  -4  -2 100.431 13.2068   1
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   3  -4  -2 68.4371 13.2517   1
   3   4  -2 125.222 20.8779   1
   3   4  -2 81.2592 4.84332   1
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   0   4   2 1490.43 47.0889   1
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   1   4   2 750.659 36.7971   1
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   2   4   2 328.457  13.814   1
   2   4   2 292.977 26.2334   1
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   3  -4   2 179.474 13.2596   1
   3   4   2 178.765 23.2876   1
   3   4   2 173.454 9.91091   1
   4  -4   2 29.3607 9.51967   1
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   4   4   2 29.7955 17.3573   1
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   5  -4   2 21.3292 12.7069   1
   5   4   2 -11.238 18.3633   1
   6  -4   2 193.899 30.4853   1
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   6   4   2 128.021 30.0575   1
   7  -4   2 36.0853 25.1179   1
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   7   4   2 22.9303 33.0336   1
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   7   5  -2 232.135 38.7609   1
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   6  -5  -2 40.2996 17.7792   1
   6   5  -2 -12.634 26.1073   1
   5  -5  -2 102.001  17.805   1
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   5   5  -2  153.01   30.49   1
   4  -5  -2 247.744  20.901   1
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   4  -5  -2 248.338  21.712   1
   3  -5  -2 162.071 16.3306   1
   3  -5  -2 153.215 16.8977   1
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   3   5  -2 152.205 23.6575   1
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   2  -5  -2 121.962 14.7899   1
   2  -5  -2 118.469 14.1352   1
   2   5  -2  98.153 19.1725   1
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   1  -5  -2 431.558 25.8965   1
   1   5  -2 414.763 24.5967   1
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   0  -5  -2 886.999 37.6244   1
   0  -5   2 869.784 27.1046   1
   0   5   2 933.948 38.4041   1
   0   5  -2 920.666 28.9796   1
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   1   5   2 301.915 25.8338   1
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   2   5   2  631.32 39.7873   1
   2   5   2 614.542 21.8153   1
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   3   5   2 95.9182 9.92757   1
   3   5   2  84.521 18.6398   1
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   4  -5   2 125.987 14.5781   1
   4   5   2 92.8429 24.3365   1
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   0   3 -18 63.1673  18.942   1
   0   3 -18 29.0152 28.5046   1
   0   3 -18 63.5418  11.838   1
   0   3  18 111.052  27.958   1
  -1  -3 -18 70.4111 41.1194   1
   1   3  18 59.0748 35.8891   1
  -1   3 -18  41.735 13.0971   1
  -2  -3 -18 382.217 68.2007   1
  -2  -3 -18 390.621 27.4025   1
  -2   3 -18 394.707 28.8573   1
  -2   3 -18 339.074 50.9951   1
   2   3  18 262.194 41.5433   1
  -3  -3 -18 84.6065 16.1067   1
   3  -3  18 84.8823 23.0872   1
  -3  -3 -18 193.606 50.8997   1
   3   3  18 41.7737  42.064   1
  -3   3 -18  86.279 31.8317   1
   4  -4 -18 184.902 41.5476   1
   4  -4 -18 265.223  52.671   1
   4   4 -18 301.872 45.0851   1
   4   4 -18 275.732 21.2113   1
   4   4 -18 260.731  50.822   1
  -4   4  18 186.611 24.8886   1
   3  -4 -18 107.863 36.3399   1
   3  -4 -18 141.488 35.3882   1
  -3   4  18 126.445 19.5591   1
   3   4 -18 81.2173 31.4953   1
   3   4 -18 226.901  43.869   1
   2  -4 -18 126.448 35.3925   1
   2   4 -18 231.447 35.5604   1
  -2   4  18 179.879 26.8042   1
   2   4 -18 188.485 32.4772   1
   2   4 -18 163.089  19.169   1
   1  -4 -18 94.0973 37.4146   1
   1   4 -18 93.1764  21.134   1
  -1   4  18 75.6496 17.7803   1
   1   4 -18 108.513 17.4483   1
   1   4 -18 27.8117 26.5511   1
   0  -4 -18 0.76969 36.6532   1
   0   4 -18 20.1975 19.2119   1
   0   4  18 16.3588 15.2993   1
   0   4  18 22.4055 33.6337   1
   0   4 -18 20.3119 26.0873   1
  -1  -4 -18 4.74966 42.4531   1
  -1   4 -18 -32.989 34.3231   1
   1   4  18 -5.5358 34.3084   1
  -2  -4 -18 169.745 46.0674   1
   2   4  18 142.886 39.2168   1
   3  -5 -18 197.643 45.3423   1
   3  -5 -18 69.9845 42.4494   1
   3   5 -18 122.908 33.8354   1
   3   5 -18 144.818 20.8541   1
   2  -5 -18  169.50 41.5117   1
   2   5 -18 108.614  29.374   1
   1  -5 -18 -7.1642 39.2822   1
  -1   5  18 19.3331 17.4054   1
   1   5 -18 -11.533 13.6614   1
   1   5 -18  13.888 20.6726   1
   1   5 -18 -28.641 26.6653   1
   0  -5 -18 46.7895 45.3203   1
   0   5 -18 19.2885 19.9699   1
   0   5  18 83.0516 40.6264   1
   0   5  18 51.6292 20.0497   1
   0   5 -18  51.462 13.7479   1
  -1   5 -18 70.5199 28.6341   1
   5   0 -19 101.671 31.4758   1
   5   0 -19 44.8283 34.8117   1
   4   0 -19 50.5017 30.6861   1
   4   0 -19 41.2392  25.611   1
   3   0 -19 99.7719 25.7966   1
   3   0 -19  58.442 29.7788   1
   2   0 -19 -34.256 26.1606   1
   2   0 -19 -7.9773 10.6755   1
   2   0 -19 -5.5979 21.6483   1
   1   0 -19 38.4597 29.6482   1
   1   0 -19 60.2359 11.1732   1
   0   0 -19 46.5381 31.7076   1
  -1   0 -19 111.319 40.3326   1
  -1   0 -19 103.017 17.3598   1
  -2   0 -19 12.6783 12.2704   1
   2   0  19 38.3048 25.7261   1
  -2   0 -19 20.4172  39.154   1
  -3   0 -19 12.9468  43.208   1
  -3   0 -19 -15.763 13.4838   1
   3   0  19 -7.6106 32.5906   1
   5  -1 -19 -27.301 34.7247   1
   5   1 -19 9.15142 32.7072   1
  -5   1  19 35.6222 14.5348   1
   5   1 -19 29.1552 30.8833   1
   4  -1 -19  354.86 56.5721   1
   4   1 -19 309.108 51.0366   1
  -4   1  19 313.546 24.7867   1
   4   1 -19 265.889 40.4773   1
   3  -1 -19 10.5389 25.2857   1
   3   1 -19 -7.5164 25.5945   1
   3   1 -19 25.5837 21.9942   1
   2  -1 -19 522.395 54.6955   1
   2   1 -19 479.819 41.0226   1
   2   1 -19 530.096 32.1429   1
   2   1 -19 508.965 51.3471   1
   1  -1 -19 250.622 42.8151   1
   1  -1 -19  211.71 21.8516   1
   1   1 -19 273.149 44.3149   1
   1   1 -19 244.195 21.8666   1
   0  -1 -19 816.201 72.0656   1
   0  -1 -19 808.042 34.7056   1
   0   1 -19 846.662  35.738   1
   0   1 -19 790.283 67.8824   1
  -1  -1 -19 84.9619 14.2957   1
  -1  -1 -19 190.616 46.2812   1
   1   1  19 34.1352  26.031   1
  -1   1 -19  95.088 35.2742   1
  -1   1 -19 96.0649 14.8974   1
  -2  -1 -19 204.824 21.2701   1
   2  -1  19 181.466 32.0732   1
  -2   1 -19 221.362 21.3723   1
  -2   1 -19  261.83 50.4909   1
   3  -1  19 -42.683 26.6856   1
  -3  -1 -19 10.4666  15.405   1
  -3  -1 -19 13.7412 46.1512   1
  -3   1 -19  -31.21 41.2579   1
  -3   1 -19 -0.9536 15.3435   1
   3   1  19 52.2884 37.2385   1
  -5   2  19 97.6921 20.5369   1
   5   2 -19 80.6701 32.2661   1
   5   2 -19 107.157 35.1589   1
   4  -2 -19 69.3521 36.5085   1
   4  -2 -19 16.8716 30.8514   1
   4   2 -19 114.772 28.1709   1
   4   2 -19 63.1985 31.8845   1
  -4   2  19 91.4712 17.0156   1
   3  -2 -19 81.8969 27.3364   1
   3  -2 -19  58.058 30.3889   1
   3   2 -19 30.8103 12.1658   1
  -3   2  19 31.0105 14.3846   1
   3   2 -19 45.5341  29.105   1
   3   2 -19 46.9605 21.9622   1
   2  -2 -19 264.312 48.3924   1
   2   2 -19  308.99  39.488   1
  -2   2  19 310.006 25.2167   1
   2   2 -19 304.939 46.4486   1
   2   2 -19 298.021 34.2224   1
   1  -2 -19 47.5689 31.7671   1
   1   2 -19 70.9404 13.2409   1
   1   2 -19  27.144 29.6851   1
   1   2 -19 80.4402 20.1435   1
   0  -2 -19 254.319 21.8255   1
   0  -2 -19 247.318 46.4554   1
   0   2 -19 220.933 22.3703   1
   0   2  19 314.537 52.3131   1
   0   2 -19  260.19 51.9352   1
  -1  -2 -19 41.3202  12.041   1
  -1  -2 -19 29.1425  40.338   1
   1   2  19  -15.09 28.8014   1
  -1   2 -19 61.2589 37.0055   1
  -1   2 -19  13.914 12.8321   1
  -2  -2 -19 164.338 48.0786   1
  -2  -2 -19  94.223 13.9422   1
  -2   2 -19 117.001 16.2145   1
  -2   2 -19 188.864 43.7977   1
   2   2  19 139.772   37.38   1
  -3  -2 -19  19.488 15.7304   1
   3  -2  19 -5.0394 26.0211   1
  -3  -2 -19 7.06421 46.4509   1
  -3   2 -19 44.4352 36.7382   1
   3   2  19 89.2303 40.1827   1
   4  -3 -19 27.6056 36.1133   1
   4  -3 -19 117.902  37.012   1
   4   3 -19  76.714  33.319   1
   4   3 -19 66.4141 26.9943   1
  -4   3  19 24.8592 17.1995   1
   3  -3 -19 6.05799 33.4245   1
   3   3 -19 -6.1373 12.0542   1
   3   3 -19 -0.5041 29.3581   1
  -3   3  19 3.24485 14.5751   1
   3   3 -19 45.4491 23.8835   1
   2  -3 -19 -61.289 33.3526   1
   2   3 -19 28.0518 14.0472   1
   2   3 -19 20.2688 28.6353   1
  -2   3  19  12.953  15.122   1
   1  -3 -19 115.305 36.9345   1
   1   3 -19 75.0389 13.6898   1
   1   3 -19 64.4303  31.088   1
   1   3 -19 111.816 24.6484   1
  -1   3  19 95.1546 19.6081   1
   0  -3 -19 57.3654 38.3449   1
   0   3 -19 5.39317 21.6512   1
   0   3  19 -23.986   32.42   1
   0   3 -19 23.5202 31.3814   1
   0   3 -19 -24.888 12.1315   1
  -1  -3 -19 157.259 45.6347   1
  -1   3 -19 145.757 34.8143   1
   1   3  19 138.868 36.2971   1
  -1   3 -19 135.356 19.2455   1
  -2  -3 -19 117.996   47.60   1
  -2  -3 -19 -11.268 15.2568   1
  -2   3 -19  17.134 31.9201   1
   2   3  19 46.9763  38.494   1
   3  -4 -19 83.4807 39.1269   1
   3  -4 -19 218.674 45.2021   1
   3   4 -19 150.403 30.0668   1
   3   4 -19 203.049 21.6505   1
  -3   4  19  166.55 26.9836   1
   2  -4 -19 81.7927 39.8217   1
   2   4 -19 97.7698 15.3642   1
  -2   4  19 104.214  19.522   1
   2   4 -19 78.4087 25.8473   1
   2   4 -19  95.116 30.2161   1
   1  -4 -19  413.62  62.704   1
   1   4 -19  439.69 27.7072   1
  -1   4  19 477.829 32.4128   1
   1   4 -19 444.254   41.83   1
   1   4 -19 402.275 54.5074   1
   0  -4 -19 189.869 52.6903   1
   0   4  19 174.581 40.6546   1
   0   4 -19 182.765 36.8507   1
   0   4 -19 216.018 25.6996   1
   0   4 -19  176.51 36.1564   1
  -1   4 -19 184.844 23.3002   1
  -1   4 -19 235.229 40.5338   1
   4   0 -20 237.863 45.3604   1
   3   0 -20 -10.814 32.9255   1
   3   0 -20 -43.883 27.2751   1
   2   0 -20 271.019 45.4888   1
   2   0 -20 294.649 24.4063   1
   2   0 -20 255.508 48.8227   1
   1   0 -20 -4.1922  11.283   1
   1   0 -20 -46.226 31.5629   1
   0   0 -20 -2.5003 12.1917   1
   0   0 -20 4.79084 33.9095   1
  -1   0 -20 35.1491  14.018   1
  -1   0 -20 77.4686 42.1829   1
   1   0  20  41.086 27.2629   1
   2   0  20 174.323 35.5813   1
  -2   0 -20 243.435 25.4086   1
  -2   0 -20 327.264 59.4474   1
   4  -1 -20  13.317 37.1543   1
   4   1 -20 44.0596 33.4213   1
   4   1 -20 82.2273 27.4886   1
   3  -1 -20 67.5615 29.1371   1
   3  -1 -20 49.7441 30.5386   1
   3   1 -20 71.9578 26.4961   1
   3   1 -20 66.3803  32.168   1
   2  -1 -20 5.07699 33.0826   1
   2   1 -20 50.5262 25.4771   1
   2   1 -20 35.3711 29.5003   1
   1  -1 -20  89.651 15.1485   1
   1  -1 -20  121.41 36.5242   1
   1   1 -20 78.4444 13.6099   1
   1   1 -20 32.1941 32.2024   1
   0  -1 -20 4.54434 39.9492   1
   0   1 -20 31.7096 34.3496   1
   0   1 -20 50.0563 12.1547   1
  -1  -1 -20 137.638 19.7608   1
  -1  -1 -20 242.644 49.0903   1
  -1   1 -20 155.393 40.8741   1
  -1   1 -20 161.222 22.2259   1
   1   1  20 250.662 45.2672   1
  -2  -1 -20 31.7319 14.4398   1
  -2  -1 -20 128.536 48.7938   1
   2   1  20 39.5124 35.0211   1
  -2   1 -20 47.1538 15.1294   1
  -2   1 -20 35.3527  42.421   1
   4   2 -20  99.579 37.2372   1
   4   2 -20 96.4237 31.6378   1
   3  -2 -20 131.023  38.313   1
   3  -2 -20 129.472  32.447   1
   3   2 -20 96.3164 14.4136   1
  -3   2  20  157.66 23.6313   1
   3   2 -20 81.8058 24.8947   1
   2  -2 -20  -36.33   31.60   1
   2   2 -20 -24.721 28.3425   1
   2   2 -20 -11.161 24.7525   1
   2   2 -20 35.3796 12.6257   1
   1  -2 -20 38.3429 34.3483   1
   1   2 -20 54.7256 23.7491   1
   1   2 -20 46.5902 12.8663   1
   1   2 -20 -3.3384 31.4722   1
   0  -2 -20 -0.4952 37.8201   1
   0   2 -20 7.07815 13.3364   1
   0   2 -20 -0.5832 34.5569   1
  -1  -2 -20 399.332 78.5277   1
  -1  -2 -20 341.159 24.0151   1
  -1   2 -20 248.571  25.797   1
   1   2  20 257.713 51.0793   1
  -2  -2 -20 -4.1417 17.3077   1
  -2  -2 -20 38.9397 51.1774   1
  -2   2 -20 -44.573 39.9059   1
   3  -3 -20 23.3845  54.729   1
   3   3 -20 66.9403 36.3134   1
  -3   3  20 105.428  21.267   1
   3   3 -20 90.9989 15.0662   1
   2  -3 -20 124.865 39.4678   1
   2   3 -20 155.827 20.4107   1
   2   3 -20 111.342 33.4613   1
  -2   3  20 184.781  26.016   1
   2   3 -20 147.951 26.5143   1
   1  -3 -20 68.0474 42.8844   1
   1   3 -20 11.1295 28.2591   1
   1   3 -20 -7.6437  32.823   1
   0  -3 -20 10.9324 42.3815   1
   0   3 -20 -19.522 23.9062   1
   0   3 -20 58.4732  34.287   1
   0   3 -20 12.9796 14.3202   1
   0   3  20 9.56661 37.5663   1
  -1  -3 -20 74.7725 76.5487   1
  -1   3 -20 40.4828 37.9153   1
   2   4 -20 -23.457 27.7956   1
   2   4 -20 -33.017 32.3895   1
   2   4 -20 -17.642 14.3234   1
   1   4 -20 6.22171 33.4408   1
   1   4 -20 -0.0138 14.8592   1
   1   4 -20 62.8113 26.8699   1
   0   4 -20 28.6986 16.1699   1
   0   4 -20 25.7536  25.319   1
   3   0 -21 425.523 66.2395   1
   3   0 -21 395.176 50.7912   1
   2   0 -21 10.1094 27.7201   1
   1   0 -21 315.102 25.5109   1
   0   0 -21 13.4985 14.9616   1
   0   0 -21 -49.405 40.8957   1
  -1   0 -21 455.649 79.3664   1
  -1   0 -21 349.244 25.2566   1
   3  -1 -21 41.5431 31.7745   1
   3  -1 -21   53.19  37.383   1
   3   1 -21 64.6288 34.0388   1
   3   1 -21 88.8316 31.4449   1
   2  -1 -21 65.3735 31.2258   1
   2  -1 -21  -57.05 34.6015   1
   2   1 -21 -9.1503 25.2183   1
   2   1 -21 -3.7807 35.4438   1
   2   1 -21 -1.9634 13.4887   1
   1  -1 -21  113.27 42.0881   1
   1  -1 -21 56.0272 14.6075   1
   1   1 -21 21.1872 14.0373   1
   1   1 -21 74.5984  27.326   1
   1   1 -21 41.8762 39.0034   1
   0  -1 -21  26.726  45.469   1
   0  -1 -21 101.115 16.4463   1
   0   1 -21  64.552 42.0679   1
   0   1 -21 161.172 23.6339   1
  -1  -1 -21 59.6662 49.2386   1
  -1  -1 -21 72.8605 17.4531   1
  -1   1 -21 163.373 46.7193   1
   1   1  21 107.684 37.1922   1
  -1   1 -21 88.9945 15.8928   1
   3   2 -21 84.2574 38.2408   1
   3   2 -21  70.554 28.0054   1
   2  -2 -21  148.90 42.4445   1
   2   2 -21 139.881 31.8058   1
   2   2 -21 157.205  19.424   1
   1  -2 -21  124.72 42.4564   1
   1   2 -21  -18.64 35.7584   1
   1   2 -21 70.5405  15.526   1
   1   2 -21 27.9211 25.6255   1
   0  -2 -21 235.197 51.6028   1
   0   2 -21  166.16 45.4189   1
   0   2 -21 263.109 23.7897   1
  -1   2 -21 165.289 45.4326   1
   2   3 -21 262.577 25.6549   1
   2   3 -21 147.263 38.4316   1
   2   3 -21 193.442  33.557   1
   1   3 -21 427.297 27.8786   1
   1   3 -21  388.53 47.2049   1
   1   3 -21 360.982 65.0091   1
   0   3 -21  29.074 42.9771   1
   0   3 -21 53.7555 27.0087   1
   2   0 -22 58.2466 43.6477   1
   2   0 -22 38.0362 32.4247   1
   1   0 -22 68.2459 43.9899   1
   1   0 -22 -12.599 14.6696   1
   0   0 -22 221.373 57.9056   1
   2   1 -22 7.98729 31.9216   1
   1  -1 -22 55.9675 50.7563   1
   1   1 -22  116.42 42.8801   1
   1   1 -22 -10.671 29.7991   1
   0   1 -22 -5.1669 43.7226   1
   0   0   0    0.00    0.00   1

 _exptl_absorpt_process_details 'SADABS 2014/5'
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7452
 _exptl_absorpt_correction_T_min  0.5433
 _exptl_special_details
;
_shelx_hkl_checksum              34486


####################################################################### 
# 
# 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_beta-RT
_database_code_depnum_ccdc_archive 'CCDC 1582830'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br2 Fe N10'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.7376(19)
_cell_length_b                   12.499(2)
_cell_length_c                   19.217(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.267(8)
_cell_angle_gamma                90
_cell_volume                     2095.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3258
_cell_measurement_theta_min      2.9923
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS Inc., Madison, Wisconsin, USA'
_exptl_absorpt_special_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16896
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.782
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      298.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2219
_reflns_number_total             3484
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.148
_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)+(0.0002P)²+16.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C8A-C7A \\sim C8-C7
 with sigma of 0.02
 N3-C8 \\sim N3-C8A \\sim N2-C7A \\sim N2-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C8A)
Uanis(C7A) = Uanis(C7)
4. Others
 Fixed Sof: C7(0.68) H7A(0.68) H7B(0.68) C8(0.68) H8A(0.68) H8B(0.68)
 C8A(0.32) H8AA(0.32) H8AB(0.32) C7A(0.32) H7AA(0.32) H7AB(0.32)
5.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B), C8A(H8AA,H8AB), C7A(H7AA,
 H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C1(H1), C4(H4), C14(H14), C11(H11), C12(H12)
;
_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
Br1 Br 0.61909(14) 0.30913(9) 0.70679(6) 0.0685(4) Uani 1 1 d . . . . .
Br2 Br -0.12571(15) 1.07799(9) 0.64378(5) 0.0724(4) Uani 1 1 d . . . . .
Fe1 Fe 0.29897(14) 0.71329(10) 0.64398(6) 0.0379(3) Uani 1 1 d . . . . .
N3 N 0.4745(9) 0.7981(6) 0.5900(4) 0.052(2) Uani 1 1 d D . . . .
H3 H 0.456273 0.875378 0.587390 0.062 Uiso 1 1 calc R . . A .
N2 N 0.2563(8) 0.6497(6) 0.5390(3) 0.049(2) Uani 1 1 d D . . . .
H2 H 0.278928 0.573234 0.535184 0.059 Uiso 1 1 calc R . . B .
C16 C 0.3085(12) 0.8769(8) 0.8984(5) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.4997(8) 0.6132(6) 0.6614(3) 0.0429(18) Uani 1 1 d . . . . .
C15 C 0.3561(10) 0.8204(7) 0.7909(5) 0.047(2) Uani 1 1 d . . . . .
N1 N 0.1140(8) 0.8112(6) 0.6012(3) 0.0407(17) Uani 1 1 d . . . . .
N6 N 0.1620(8) 0.6042(6) 0.6922(4) 0.052(2) Uani 1 1 d . . . . .
N5 N 0.3375(9) 0.8042(6) 0.7337(4) 0.056(2) Uani 1 1 d . . . . .
N7 N 0.3967(10) 0.8362(8) 0.8543(4) 0.070(3) Uani 1 1 d . . . . .
N10 N 0.1124(12) 0.5348(8) 0.9088(5) 0.082(3) Uani 1 1 d . . . . .
C6 C 0.1064(11) 0.6786(7) 0.5111(5) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.035245 0.621588 0.520620 0.065 Uiso 1 1 calc R . . . .
H6B H 0.108648 0.685842 0.460905 0.065 Uiso 1 1 calc R . . . .
N8 N 0.2445(11) 0.9100(7) 0.9422(4) 0.066(2) Uani 1 1 d . . . . .
C3 C -0.1193(11) 0.9254(8) 0.5375(5) 0.050(2) Uani 1 1 d . . . . .
H3A H -0.198741 0.964563 0.515648 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1018(11) 0.5890(7) 0.7406(5) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.0184(9) 0.5718(8) 0.7908(4) 0.065(2) Uani 1 1 d . . . . .
C5 C 0.0499(10) 0.7806(7) 0.5407(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.0608(10) 0.8991(7) 0.6300(4) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.105602 0.921660 0.672525 0.054 Uiso 1 1 calc R . . . .
C4 C -0.0666(10) 0.8362(7) 0.5072(4) 0.047(2) Uani 1 1 d . . . . .
H4 H -0.108875 0.813189 0.464279 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5011(10) 0.5116(7) 0.6802(4) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.410072 0.480105 0.692521 0.049 Uiso 1 1 calc R . . . .
C9 C 0.6187(12) 0.7718(8) 0.6241(7) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.634533 0.815620 0.665555 0.090 Uiso 1 1 calc R . . . .
H9B H 0.699710 0.788088 0.593327 0.090 Uiso 1 1 calc R . . . .
C7 C 0.3934(16) 0.6673(13) 0.5012(9) 0.062(5) Uani 0.68 1 d D . P C 2
H7A H 0.372594 0.655734 0.451643 0.075 Uiso 0.68 1 calc R . P C 2
H7B H 0.475097 0.619562 0.517727 0.075 Uiso 0.68 1 calc R . P C 2
C8 C 0.436(2) 0.7804(14) 0.5154(7) 0.067(6) Uani 0.68 1 d D . P C 2
H8A H 0.523272 0.799239 0.488929 0.080 Uiso 0.68 1 calc R . P C 2
H8B H 0.351124 0.826436 0.500271 0.080 Uiso 0.68 1 calc R . P C 2
C11 C 0.7620(11) 0.6006(9) 0.6459(6) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.852499 0.633335 0.634165 0.085 Uiso 1 1 calc R . . . .
C2 C -0.0557(10) 0.9574(7) 0.6001(4) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.6283(11) 0.6579(8) 0.6441(5) 0.056(3) Uani 1 1 d . . . . .
C12 C 0.7625(11) 0.4963(9) 0.6649(5) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.852588 0.456601 0.665843 0.073 Uiso 1 1 calc R . . . .
C13 C 0.6311(11) 0.4514(7) 0.6824(4) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.0755(12) 0.5531(7) 0.8535(6) 0.054(3) Uani 1 1 d . . . . .
C8A C 0.502(4) 0.750(4) 0.5220(14) 0.067(6) Uani 0.32 1 d D . P C 1
H8AA H 0.569180 0.688803 0.527263 0.080 Uiso 0.32 1 calc R . P C 1
H8AB H 0.547240 0.802012 0.491637 0.080 Uiso 0.32 1 calc R . P C 1
C7A C 0.348(4) 0.718(3) 0.4939(19) 0.062(5) Uani 0.32 1 d D . P C 1
H7AA H 0.358954 0.680490 0.450363 0.075 Uiso 0.32 1 calc R . P C 1
H7AB H 0.289072 0.782583 0.483098 0.075 Uiso 0.32 1 calc R . P C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0905(9) 0.0542(6) 0.0613(7) 0.0067(5) 0.0095(6) 0.0189(6)
Br2 0.0950(9) 0.0712(8) 0.0522(6) 0.0037(6) 0.0144(6) 0.0318(7)
Fe1 0.0395(7) 0.0455(7) 0.0287(6) 0.0010(5) 0.0034(5) 0.0008(6)
N3 0.064(6) 0.042(4) 0.050(5) 0.003(4) 0.010(4) -0.003(4)
N2 0.049(5) 0.060(5) 0.038(4) -0.004(4) 0.001(4) 0.006(4)
C16 0.063(7) 0.045(6) 0.037(5) 0.006(4) -0.009(5) 0.008(5)
N4 0.040(5) 0.052(5) 0.037(4) 0.000(3) 0.006(3) -0.006(4)
C15 0.050(6) 0.047(5) 0.042(6) -0.001(4) -0.003(5) 0.008(4)
N1 0.042(4) 0.049(4) 0.031(4) -0.003(3) 0.005(3) -0.001(4)
N6 0.040(5) 0.068(6) 0.048(5) 0.002(4) 0.011(4) -0.004(4)
N5 0.063(6) 0.062(5) 0.042(5) -0.003(4) -0.001(4) 0.004(4)
N7 0.072(6) 0.096(7) 0.040(5) -0.014(5) -0.014(4) 0.033(5)
N10 0.116(9) 0.082(7) 0.047(5) 0.003(5) 0.001(6) 0.007(6)
C6 0.060(7) 0.050(6) 0.050(5) -0.005(5) -0.013(5) 0.007(5)
N8 0.085(7) 0.070(6) 0.045(5) 0.002(5) 0.008(5) 0.010(5)
C3 0.047(6) 0.053(6) 0.050(6) 0.019(5) 0.004(5) 0.002(5)
C17 0.047(6) 0.039(5) 0.047(6) -0.003(4) 0.008(5) 0.001(4)
N9 0.049(5) 0.094(7) 0.055(5) 0.015(5) 0.014(4) 0.000(5)
C5 0.049(6) 0.040(5) 0.038(5) 0.002(4) 0.000(4) -0.006(4)
C1 0.049(6) 0.058(6) 0.028(4) 0.002(4) 0.008(4) 0.004(5)
C4 0.045(6) 0.056(6) 0.037(5) 0.008(4) -0.010(4) -0.007(5)
C14 0.043(6) 0.047(6) 0.032(5) 0.001(4) 0.006(4) -0.007(4)
C9 0.044(6) 0.060(7) 0.122(10) 0.024(7) 0.013(6) -0.012(5)
C7 0.057(11) 0.094(15) 0.039(7) -0.017(9) 0.021(8) 0.009(9)
C8 0.084(17) 0.062(13) 0.058(8) 0.008(8) 0.035(9) -0.006(10)
C11 0.034(6) 0.077(8) 0.102(9) 0.008(7) 0.011(6) 0.000(5)
C2 0.052(6) 0.044(5) 0.036(5) 0.014(4) 0.014(4) 0.001(4)
C10 0.042(6) 0.056(6) 0.072(7) 0.008(5) 0.013(5) -0.006(5)
C12 0.035(6) 0.068(7) 0.080(8) -0.003(6) 0.003(5) 0.014(5)
C13 0.053(6) 0.047(6) 0.040(5) -0.003(4) 0.000(4) 0.011(5)
C18 0.066(7) 0.041(6) 0.057(7) -0.004(5) 0.017(6) 0.005(5)
C8A 0.084(17) 0.062(13) 0.058(8) 0.008(8) 0.035(9) -0.006(10)
C7A 0.057(11) 0.094(15) 0.039(7) -0.017(9) 0.021(8) 0.009(9)

_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
Br1 C13 1.844(9) . ?
Br2 C2 1.846(9) . ?
Fe1 N3 2.175(7) . ?
Fe1 N2 2.180(7) . ?
Fe1 N4 2.165(7) . ?
Fe1 N1 2.153(7) . ?
Fe1 N6 2.068(8) . ?
Fe1 N5 2.076(8) . ?
N3 C9 1.425(12) . ?
N3 C8 1.471(13) . ?
N3 C8A 1.470(17) . ?
N2 C6 1.434(11) . ?
N2 C7 1.453(12) . ?
N2 C7A 1.482(17) . ?
C16 N7 1.284(13) . ?
C16 N8 1.116(12) . ?
N4 C14 1.320(10) . ?
N4 C10 1.315(11) . ?
C15 N5 1.121(10) . ?
C15 N7 1.263(11) . ?
N1 C5 1.317(10) . ?
N1 C1 1.326(10) . ?
N6 C17 1.111(10) . ?
N10 C18 1.118(12) . ?
C6 C5 1.492(12) . ?
C3 C4 1.351(12) . ?
C3 C2 1.356(12) . ?
C17 N9 1.260(12) . ?
N9 C18 1.298(13) . ?
C5 C4 1.364(11) . ?
C1 C2 1.353(12) . ?
C14 C13 1.361(12) . ?
C9 C10 1.475(13) . ?
C7 C8 1.482(18) . ?
C11 C10 1.369(13) . ?
C11 C12 1.354(14) . ?
C12 C13 1.337(13) . ?
C8A C7A 1.48(2) . ?

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
N3 Fe1 N2 79.9(3) . . ?
N4 Fe1 N3 76.6(3) . . ?
N4 Fe1 N2 91.5(3) . . ?
N1 Fe1 N3 94.3(3) . . ?
N1 Fe1 N2 76.6(3) . . ?
N1 Fe1 N4 166.3(3) . . ?
N6 Fe1 N3 167.6(3) . . ?
N6 Fe1 N2 95.8(3) . . ?
N6 Fe1 N4 92.0(3) . . ?
N6 Fe1 N1 96.0(3) . . ?
N6 Fe1 N5 93.4(3) . . ?
N5 Fe1 N3 92.5(3) . . ?
N5 Fe1 N2 168.2(3) . . ?
N5 Fe1 N4 95.5(3) . . ?
N5 Fe1 N1 95.1(3) . . ?
C9 N3 Fe1 107.3(6) . . ?
C9 N3 C8 124.1(11) . . ?
C9 N3 C8A 97.5(17) . . ?
C8 N3 Fe1 105.2(9) . . ?
C8A N3 Fe1 112.4(18) . . ?
C6 N2 Fe1 111.1(5) . . ?
C6 N2 C7 122.4(10) . . ?
C6 N2 C7A 98.4(15) . . ?
C7 N2 Fe1 107.8(8) . . ?
C7A N2 Fe1 105.2(17) . . ?
N8 C16 N7 172.3(11) . . ?
C14 N4 Fe1 126.4(6) . . ?
C10 N4 Fe1 114.3(6) . . ?
C10 N4 C14 118.9(8) . . ?
N5 C15 N7 172.0(11) . . ?
C5 N1 Fe1 116.4(6) . . ?
C5 N1 C1 117.9(8) . . ?
C1 N1 Fe1 125.8(6) . . ?
C17 N6 Fe1 143.3(8) . . ?
C15 N5 Fe1 157.1(8) . . ?
C15 N7 C16 123.6(9) . . ?
N2 C6 C5 112.8(7) . . ?
C4 C3 C2 119.6(9) . . ?
N6 C17 N9 172.9(11) . . ?
C17 N9 C18 122.2(9) . . ?
N1 C5 C6 116.9(8) . . ?
N1 C5 C4 122.5(8) . . ?
C4 C5 C6 120.6(8) . . ?
N1 C1 C2 122.9(8) . . ?
C3 C4 C5 118.7(8) . . ?
N4 C14 C13 122.3(9) . . ?
N3 C9 C10 112.2(9) . . ?
N2 C7 C8 104.9(12) . . ?
N3 C8 C7 111.4(14) . . ?
C12 C11 C10 120.1(10) . . ?
C3 C2 Br2 121.0(7) . . ?
C1 C2 Br2 120.5(7) . . ?
C1 C2 C3 118.5(9) . . ?
N4 C10 C9 116.0(9) . . ?
N4 C10 C11 120.7(10) . . ?
C11 C10 C9 123.2(10) . . ?
C13 C12 C11 118.8(9) . . ?
C14 C13 Br1 118.8(8) . . ?
C12 C13 Br1 122.1(8) . . ?
C12 C13 C14 119.2(9) . . ?
N10 C18 N9 174.1(12) . . ?
N3 C8A C7A 104(3) . . ?
C8A C7A N2 117(3) . . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
2 0 0 7.9 8.48 2
-2 0 0 10.52 8.18 2
3 0 0 24.39 12.36 2
-3 0 0 3.95 12.28 2
4 0 0 3084.17 99.58 2
-4 0 0 3034.44 99.6 2
5 0 0 24.27 16.13 2
-5 0 0 18.59 17.17 2
-6 0 0 24.34 22.68 2
6 0 0 48.13 21.93 2
7 0 0 8.22 22.27 2
-7 0 0 -17.88 22.26 2
7 0 0 7.03 11.76 1
8 0 0 233.84 31.95 2
8 0 0 240.17 26.53 1
-8 0 0 192.82 31.78 2
9 0 0 -28.4 24.1 2
9 0 0 7.93 10.7 1
-9 0 0 -9.17 31.17 2
-10 0 0 33.52 27.71 2
10 0 0 19.55 10.02 1
-2 -1 0 1309 44.29 2
2 -1 0 1289 43.47 2
2 1 0 1309.49 44.22 2
-2 1 0 1306.76 43.6 2
2 1 0 1243.42 40.79 1
3 -1 0 339.17 22.93 2
-3 -1 0 338.13 24.4 2
-3 1 0 323.19 21.24 2
3 1 0 276.87 16.5 1
3 1 0 302.03 21.44 2
4 -1 0 702.35 32.1 2
-4 -1 0 721.79 35.04 2
4 1 0 682.76 27.75 1
4 1 0 701.61 32.43 2
-4 1 0 702.73 32.5 2
-5 -1 0 163.77 30.1 2
5 -1 0 192.01 25.09 2
-5 1 0 178.22 26.26 2
5 1 0 202.3 29.01 2
5 1 0 152.76 18.91 1
-6 -1 0 229.13 37.61 2
6 -1 0 237.89 32.89 2
6 1 0 180.97 22.04 1
-6 1 0 212.1 36.79 2
6 1 0 231.07 31.66 2
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1 1 -21 37.53 18.51 1
1 1 -21 6.57 30.35 2
0 -1 -21 49.13 33.02 2
0 -1 -21 8.5 14.32 1
0 -1 -21 33.88 22.35 2
0 1 -21 32.81 26.44 2
0 1 -21 16.49 29.1 2
0 1 -21 19.88 16.28 1
1 -1 21 116.29 15.16 1
-1 -1 -21 91.76 15.64 1
-1 -1 -21 141.68 39.01 2
-1 1 -21 135.41 30.34 2
-1 1 -21 107.05 18.08 1
-1 1 -21 114.15 37.43 2
-2 -1 -21 11.33 24.39 2
2 -1 21 3.84 10.44 1
-2 -1 -21 -13.49 29.82 2
-2 -1 -21 29.13 14.13 1
-2 1 -21 38.08 35.8 2
-2 1 -21 -1.15 14.96 1
-2 1 -21 79.94 24.73 2
3 -1 21 16.3 9.36 1
-3 -1 -21 -25.02 14.64 1
-3 1 -21 9.89 13.52 1
4 2 -21 1629.38 57.65 1
3 -2 -21 -25.72 27.51 2
3 -2 -21 55.53 25.43 2
3 -2 -21 33.88 18.61 1
3 2 -21 1.08 20.24 1
2 -2 -21 76.36 20.58 1
2 -2 -21 79.44 27.29 2
2 -2 -21 30.13 28.3 2
2 2 -21 70.92 21.25 1
2 2 -21 -4.7 31.29 2
2 2 -21 59.72 28.85 2
-1 -2 21 51.37 15.49 1
1 -2 -21 10.37 16.23 1
1 -2 -21 60.83 24.02 2
1 -2 -21 -2.26 29.06 2
1 2 -21 63.34 25.58 2
1 2 -21 6.88 17.35 1
1 2 -21 30.41 32.8 2
0 -2 -21 -7.73 14.28 1
0 -2 21 3.54 13.31 1
0 -2 -21 4.29 21.4 2
0 -2 -21 -10.8 26.34 2
0 2 -21 10.23 17.06 1
0 2 -21 13.46 24.57 2
0 2 -21 -3.84 30.62 2
1 -2 21 -9.58 10.76 1
-1 -2 -21 -9.58 30.81 2
-1 -2 -21 35.19 23.48 2
-1 -2 -21 -6.19 13.56 1
-1 2 -21 -5.67 29.16 1
-1 2 -21 25.36 23.77 2
-1 2 -21 -10.28 32.21 2
2 -2 21 16.64 10.05 1
-2 -2 -21 3.69 12.84 1
-2 -2 -21 9.62 32.39 2
-2 -2 -21 0.84 26.09 2
-2 2 -21 41.69 30.41 2
-2 2 -21 -24.56 15.12 1
3 -2 21 134.47 19.64 1
-3 -3 21 -12.4 15.77 1
3 -3 -21 6.56 18.77 1
3 -3 -21 -17.36 27.56 2
3 3 -21 31.91 21.21 1
2 -3 -21 -17.19 16.35 1
-2 -3 21 2.46 15.55 1
2 -3 -21 -24.26 27.37 2
2 -3 -21 23.72 26.53 2
2 3 -21 18.45 29.98 2
2 3 -21 -21.37 20.62 1
2 3 -21 6.99 32.47 2
-1 -3 21 -4.61 12.26 1
1 -3 -21 -2.12 15.84 1
1 -3 -21 29.13 22.44 2
1 -3 -21 -6.81 26.41 2
1 3 -21 -15.25 17.83 1
1 3 -21 78.88 27 2
1 3 -21 11.73 31.13 2
0 -3 -21 45.23 30.27 2
0 -3 -21 7.04 14.64 1
0 -3 -21 2.13 20.73 2
0 -3 21 5.43 12.37 1
0 3 -21 7.56 19.57 1
0 3 -21 -40.39 27.42 2
-1 -3 -21 60.26 22.58 2
-1 -3 -21 61.29 29.58 2
-1 3 -21 47.17 22.2 2
-1 3 -21 35.97 30.37 2
-1 3 -21 -1.93 16.97 1
-2 -3 -21 53.38 13.89 1
-2 -3 -21 54.73 32.01 2
2 -3 21 72.93 12.23 1
-2 3 -21 76.19 17.36 1
2 -4 -21 15.88 17.59 1
2 -4 -21 27.29 24.86 2
-2 -4 21 14.97 13.81 1
2 -4 -21 8.3 26.03 2
2 4 -21 5.99 19.78 1
1 -4 -21 52.22 25.46 2
-1 -4 21 20.51 14.71 1
1 -4 -21 56.35 27.76 2
1 -4 -21 8.92 15.99 1
1 4 -21 44.94 28.09 2
1 4 -21 59.08 19.43 2
1 4 -21 23.44 19.47 1
0 -4 21 36.72 12.4 1
0 -4 -21 8.11 29.46 2
0 -4 -21 40.49 21.91 2
0 -4 -21 32.13 15.84 1
0 4 -21 0.04 24.57 2
0 4 -21 21.04 18.05 1
1 -4 21 -20.65 11.15 1
-1 -4 -21 0.49 25.78 2
-1 -4 -21 -13.25 12.2 1
-1 4 -21 15.49 17.26 1
2 -4 21 10.18 11.89 1
2 -5 -21 4.48 16.44 1
1 -5 -21 24.39 16.72 1
-1 -5 21 63.72 13.7 1
1 5 -21 3.19 19.43 1
0 -5 21 -11.98 13.75 1
0 -5 -21 18.72 14.32 1
0 5 -21 0.26 20.41 1
-1 -5 -21 0.79 13.5 1
1 -5 21 34.35 12.83 1
2 0 -22 116.61 21.74 1
2 0 -22 121.76 31.98 2
1 0 -22 -10.99 15.44 1
1 0 -22 -15.11 31.86 2
1 0 -22 59.66 28.25 2
0 0 -22 41.75 16.89 1
0 0 -22 51.02 31.64 2
0 0 -22 58.13 22.63 2
2 -1 -22 37.88 17.71 1
2 1 -22 30.73 18.35 1
1 -1 -22 4.58 31.11 2
1 -1 -22 18.5 16.95 1
1 -1 -22 56.17 26.95 2
1 1 -22 69.8 24.86 2
1 1 -22 3.98 16.97 1
0 -1 -22 16.9 15.55 1
0 -1 -22 -18.11 30.56 2
0 -1 -22 35.66 22.42 2
0 1 -22 21.93 16.27 1
-1 -1 -22 15.11 14.24 1
-1 1 -22 52.58 17.49 1
2 -2 -22 8.03 19.46 1
2 2 -22 -10.05 17.52 1
1 -2 -22 19.35 27.93 2
1 -2 -22 -16.79 15.21 1
-1 -2 22 23.92 14.73 1
1 2 -22 16.97 18.18 1
0 -2 -22 35.14 28.61 2
0 -2 22 6.06 13.14 1
0 -2 -22 1.82 15.48 1
0 2 -22 -3.55 15.55 1
1 -2 22 2.37 10.2 1
-1 -2 -22 12.05 13.64 1
-1 2 -22 2.65 15.23 1
1 -3 -22 11.31 17.34 1
-1 -3 22 42.6 14.8 1
1 3 -22 17.7 17.9 1
0 -3 -22 52.54 17.17 1
0 3 -22 69.09 20.19 1

_iucr_refine_instructions_details 
;
TITL
    beta-rt.res
    created by SHELXL-2017/1 at 13:25:42 on 06-Dec-2017
CELL 0.71076 8.7376 12.4995 19.2171 90 93.2673 90
ZERR 4 0.0019 0.0023 0.0039 0 0.0083 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40
SADI C8A C7A C8 C7
SADI N3 C8 N3 C8A N2 C7A N2 C7
EADP C8 C8A
EADP C7A C7

L.S. 8
PLAN  20
TEMP 25.45
fmap 2
acta
OMIT -4 6 19
OMIT 9 1 9
OMIT -4 7 18
OMIT -7 2 17
OMIT -2 14 1
OMIT -6 4 18
OMIT -5 6 18
OMIT -7 4 16
OMIT -5 2 20
OMIT -4 2 21
OMIT 6 1 17
OMIT -5 7 17
OMIT 7 0 15
OMIT -6 1 19
OMIT 9 2 9
OMIT -5 8 16
OMIT -7 1 17
REM <olex2.extras>
REM <HklSrc "%.\\beta-RT.hkl">
REM </olex2.extras>

WGHT    0.000200   16.701099
FVAR       0.36155
BR1   3    0.619088    0.309130    0.706791    11.00000    0.09053    0.05417 =
         0.06128    0.00665    0.00952    0.01887
BR2   3   -0.125706    1.077987    0.643784    11.00000    0.09499    0.07121 =
         0.05222    0.00367    0.01443    0.03176
FE1   4    0.298965    0.713286    0.643980    11.00000    0.03952    0.04547 =
         0.02874    0.00101    0.00335    0.00081
N3    5    0.474504    0.798087    0.590046    11.00000    0.06445    0.04163 =
         0.05020    0.00347    0.01044   -0.00327
AFIX  13
H3    2    0.456273    0.875378    0.587390    11.00000   -1.20000
AFIX   0
N2    5    0.256329    0.649730    0.539044    11.00000    0.04867    0.06041 =
         0.03804   -0.00447    0.00102    0.00578
AFIX  13
H2    2    0.278928    0.573234    0.535184    11.00000   -1.20000
AFIX   0
C16   1    0.308525    0.876926    0.898431    11.00000    0.06325    0.04452 =
         0.03729    0.00583   -0.00883    0.00755
N4    5    0.499698    0.613166    0.661384    11.00000    0.03975    0.05192 =
         0.03738    0.00015    0.00637   -0.00583
C15   1    0.356150    0.820428    0.790936    11.00000    0.05012    0.04686 =
         0.04195   -0.00138   -0.00307    0.00840
N1    5    0.114032    0.811234    0.601155    11.00000    0.04228    0.04941 =
         0.03076   -0.00289    0.00451   -0.00115
N6    5    0.161968    0.604210    0.692169    11.00000    0.04015    0.06765 =
         0.04838    0.00183    0.01059   -0.00418
N5    5    0.337524    0.804217    0.733683    11.00000    0.06302    0.06234 =
         0.04193   -0.00286   -0.00050    0.00380
N7    5    0.396679    0.836169    0.854270    11.00000    0.07225    0.09562 =
         0.03962   -0.01433   -0.01365    0.03271
N10   5    0.112403    0.534790    0.908831    11.00000    0.11601    0.08201 =
         0.04726    0.00346    0.00115    0.00659
C6    1    0.106389    0.678608    0.511092    11.00000    0.06008    0.04993 =
         0.04982   -0.00487   -0.01252    0.00726
AFIX  23
H6A   2    0.035245    0.621588    0.520620    11.00000   -1.20000
H6B   2    0.108648    0.685842    0.460905    11.00000   -1.20000
AFIX   0
N8    5    0.244480    0.910012    0.942197    11.00000    0.08477    0.06963 =
         0.04518    0.00239    0.00752    0.01014
C3    1   -0.119320    0.925400    0.537540    11.00000    0.04717    0.05325 =
         0.05041    0.01878    0.00416    0.00214
AFIX  43
H3A   2   -0.198741    0.964563    0.515648    11.00000   -1.20000
AFIX   0
C17   1    0.101822    0.589018    0.740605    11.00000    0.04653    0.03890 =
         0.04720   -0.00318    0.00771    0.00108
N9    5    0.018418    0.571772    0.790790    11.00000    0.04939    0.09357 =
         0.05462    0.01452    0.01369    0.00032
C5    1    0.049884    0.780571    0.540740    11.00000    0.04944    0.04040 =
         0.03757    0.00179    0.00017   -0.00609
C1    1    0.060849    0.899125    0.629959    11.00000    0.04912    0.05779 =
         0.02790    0.00151    0.00823    0.00421
AFIX  43
H1    2    0.105602    0.921660    0.672525    11.00000   -1.20000
AFIX   0
C4    1   -0.066572    0.836196    0.507200    11.00000    0.04453    0.05647 =
         0.03729    0.00761   -0.01002   -0.00685
AFIX  43
H4    2   -0.108875    0.813189    0.464279    11.00000   -1.20000
AFIX   0
C14   1    0.501099    0.511632    0.680248    11.00000    0.04296    0.04743 =
         0.03200    0.00105    0.00563   -0.00738
AFIX  43
H14   2    0.410072    0.480105    0.692521    11.00000   -1.20000
AFIX   0
C9    1    0.618666    0.771786    0.624120    11.00000    0.04400    0.05998 =
         0.12153    0.02385    0.01317   -0.01183
AFIX  23
H9A   2    0.634533    0.815620    0.665555    11.00000   -1.20000
H9B   2    0.699710    0.788088    0.593327    11.00000   -1.20000
AFIX   0
PART 2
C7    1    0.393444    0.667343    0.501186    10.68000    0.05679    0.09389 =
         0.03851   -0.01749    0.02101    0.00865
AFIX  23
H7A   2    0.372594    0.655734    0.451643    10.68000   -1.20000
H7B   2    0.475097    0.619562    0.517727    10.68000   -1.20000
AFIX   0
C8    1    0.435947    0.780367    0.515402    10.68000    0.08374    0.06197 =
         0.05796    0.00787    0.03450   -0.00612
AFIX  23
H8A   2    0.523272    0.799239    0.488929    10.68000   -1.20000
H8B   2    0.351124    0.826436    0.500271    10.68000   -1.20000
AFIX   0
PART 0
C11   1    0.761963    0.600599    0.645949    11.00000    0.03434    0.07693 =
         0.10237    0.00823    0.01113   -0.00030
AFIX  43
H11   2    0.852499    0.633335    0.634165    11.00000   -1.20000
AFIX   0
C2    1   -0.055710    0.957447    0.600108    11.00000    0.05235    0.04435 =
         0.03552    0.01438    0.01419    0.00067
C10   1    0.628337    0.657923    0.644070    11.00000    0.04197    0.05608 =
         0.07216    0.00818    0.01258   -0.00634
C12   1    0.762493    0.496318    0.664937    11.00000    0.03487    0.06833 =
         0.07975   -0.00325    0.00279    0.01431
AFIX  43
H12   2    0.852588    0.456601    0.665843    11.00000   -1.20000
AFIX   0
C13   1    0.631129    0.451425    0.682371    11.00000    0.05312    0.04721 =
         0.03963   -0.00311   -0.00001    0.01139
C18   1    0.075541    0.553083    0.853459    11.00000    0.06570    0.04115 =
         0.05724   -0.00354    0.01664    0.00526
PART 1
C8A   1    0.501861    0.750327    0.521978    10.32000    0.08374    0.06197 =
         0.05796    0.00787    0.03450   -0.00612
AFIX  23
H8AA  2    0.569180    0.688803    0.527263    10.32000   -1.20000
H8AB  2    0.547240    0.802012    0.491637    10.32000   -1.20000
AFIX   0
C7A   1    0.347536    0.718135    0.493901    10.32000    0.05679    0.09389 =
         0.03851   -0.01749    0.02101    0.00865
AFIX  23
H7AA  2    0.358954    0.680490    0.450363    10.32000   -1.20000
H7AB  2    0.289072    0.782583    0.483098    10.32000   -1.20000
AFIX   0
HKLF 4




REM
REM R1 =  0.0607 for    2219 Fo > 4sig(Fo)  and  0.1173 for all    3484 data
REM    286 parameters refined using      7 restraints

END  
     
WGHT      0.0000     16.7044 

REM Highest difference peak  0.624,  deepest hole -0.847,  1-sigma level  0.118
Q1    1  -0.0339  1.0821  0.6274  11.00000  0.05    0.62
Q2    1  -0.1557  1.1046  0.6412  11.00000  0.05    0.53
Q3    1   0.7587  0.2630  0.7452  11.00000  0.05    0.52
Q4    1   0.3996  0.6239  0.6796  11.00000  0.05    0.51
Q5    1   0.5726  0.3159  0.6952  11.00000  0.05    0.49
Q6    1   0.2229  0.7379  0.6741  11.00000  0.05    0.48
Q7    1  -0.2749  1.1117  0.6172  11.00000  0.05    0.48
Q8    1   0.4606  0.7071  0.6843  11.00000  0.05    0.48
Q9    1  -0.1106  0.6192  0.7894  11.00000  0.05    0.47
Q10   1   0.1809  0.7962  0.6223  11.00000  0.05    0.47
Q11   1   0.6064  0.2821  0.6985  11.00000  0.05    0.45
Q12   1   0.7282  0.3201  0.6890  11.00000  0.05    0.44
Q13   1  -0.1617  1.0198  0.6473  11.00000  0.05    0.44
Q14   1   0.5576  0.6329  0.6457  11.00000  0.05    0.42
Q15   1   0.5369  0.6336  0.6857  11.00000  0.05    0.42
Q16   1   0.6576  0.2008  0.7480  11.00000  0.05    0.41
Q17   1   0.4983  0.4023  0.7049  11.00000  0.05    0.41
Q18   1   0.3456  0.6544  0.5115  11.00000  0.05    0.40
Q19   1   0.1124  0.7053  0.6279  11.00000  0.05    0.40
Q20   1  -0.0182  1.0210  0.6946  11.00000  0.05    0.39

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0607 for 2219 Fo > 4sig(Fo) and 0.1173 for all 17414 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.62, deepest hole -0.85
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1173
  REM R1_gt = 0.0607
  REM wR_ref = 0.1352
  REM GOOF = 1.148
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 17414
  REM Reflections_gt = 2219
  REM Parameters = n/a
  REM Hole = -0.85
  REM Peak = 0.62
  REM Flack = n/a

  
;
_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_beta-123K
_database_code_depnum_ccdc_archive 'CCDC 1582832'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br2 Fe N10'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.7407(9)
_cell_length_b                   12.4108(13)
_cell_length_c                   19.0055(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.212(4)
_cell_angle_gamma                90
_cell_volume                     2056.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.1766
_cell_measurement_theta_min      2.9902
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.650
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS Inc., Madison, Wisconsin, USA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15769
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.164
_diffrn_reflns_theta_max         25.164
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2589
_reflns_number_total             3581
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.055
_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)+8.7119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C1(H1), C3(H3A), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.61061(6) 1.18232(4) 0.70873(3) 0.02663(15) Uani 1 1 d . . . . .
Br1 Br -0.10086(7) 0.41725(5) 0.64556(3) 0.03036(16) Uani 1 1 d . . . . .
Fe1 Fe 0.30217(8) 0.78413(6) 0.63579(4) 0.01384(17) Uani 1 1 d . . . . .
N1 N 0.1279(4) 0.6944(3) 0.6015(2) 0.0147(9) Uani 1 1 d . . . . .
N3 N 0.4465(4) 0.6953(3) 0.5838(2) 0.0189(10) Uani 1 1 d . . . . .
H3 H 0.4213 0.6175 0.5906 0.023 Uiso 1 1 calc R . . . .
N10 N 0.1130(5) 0.9583(4) 0.9062(2) 0.0278(11) Uani 1 1 d . . . . .
C15 C 0.3720(5) 0.6775(4) 0.7809(3) 0.0185(11) Uani 1 1 d . . . . .
N4 N 0.4845(4) 0.8745(3) 0.6560(2) 0.0160(9) Uani 1 1 d . . . . .
N7 N 0.4171(5) 0.6477(4) 0.8442(2) 0.0246(11) Uani 1 1 d . . . . .
N2 N 0.2600(4) 0.8615(3) 0.5443(2) 0.0161(9) Uani 1 1 d . . . . .
H2 H 0.2625 0.9407 0.5539 0.019 Uiso 1 1 calc R . . . .
C4 C -0.0663(5) 0.6696(4) 0.5084(3) 0.0189(12) Uani 1 1 d . . . . .
H4 H -0.1158 0.6948 0.4654 0.023 Uiso 1 1 calc R . . . .
C16 C 0.3210(6) 0.6235(4) 0.8911(3) 0.0180(12) Uani 1 1 d . . . . .
N8 N 0.2497(5) 0.6011(4) 0.9377(2) 0.0256(11) Uani 1 1 d . . . . .
N6 N 0.1693(5) 0.8771(3) 0.6873(2) 0.0187(10) Uani 1 1 d . . . . .
C11 C 0.7523(6) 0.8854(4) 0.6438(3) 0.0247(13) Uani 1 1 d . . . . .
H11 H 0.8442 0.8510 0.6321 0.030 Uiso 1 1 calc R . . . .
C1 C 0.0810(6) 0.6027(4) 0.6307(3) 0.0172(11) Uani 1 1 d . . . . .
H1 H 0.1330 0.5780 0.6733 0.021 Uiso 1 1 calc R . . . .
N5 N 0.3470(4) 0.7033(3) 0.7230(2) 0.0200(10) Uani 1 1 d . . . . .
C8 C 0.4257(6) 0.7201(5) 0.5075(3) 0.0259(13) Uani 1 1 d . . . . .
H8A H 0.3437 0.6742 0.4848 0.031 Uiso 1 1 calc R . . . .
H8B H 0.5219 0.7053 0.4848 0.031 Uiso 1 1 calc R . . . .
N9 N 0.0135(5) 0.9279(4) 0.7839(2) 0.0243(11) Uani 1 1 d . . . . .
C5 C 0.0535(6) 0.7271(4) 0.5411(3) 0.0178(11) Uani 1 1 d . . . . .
C18 C 0.0731(6) 0.9429(4) 0.8479(3) 0.0207(12) Uani 1 1 d . . . . .
C6 C 0.1050(6) 0.8331(4) 0.5132(3) 0.0197(12) Uani 1 1 d . . . . .
H6A H 0.1063 0.8290 0.4613 0.024 Uiso 1 1 calc R . . . .
H6B H 0.0315 0.8901 0.5246 0.024 Uiso 1 1 calc R . . . .
C3 C -0.1143(6) 0.5754(4) 0.5381(3) 0.0190(12) Uani 1 1 d . . . . .
H3A H -0.1958 0.5340 0.5161 0.023 Uiso 1 1 calc R . . . .
C12 C 0.7565(6) 0.9917(4) 0.6648(3) 0.0233(13) Uani 1 1 d . . . . .
H12 H 0.8493 1.0319 0.6675 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4875(5) 0.9773(4) 0.6772(2) 0.0147(11) Uani 1 1 d . . . . .
H14 H 0.3951 1.0101 0.6897 0.018 Uiso 1 1 calc R . . . .
C17 C 0.1026(6) 0.9014(4) 0.7351(3) 0.0170(11) Uani 1 1 d . . . . .
C9 C 0.6017(6) 0.7156(4) 0.6162(3) 0.0257(13) Uani 1 1 d . . . . .
H9A H 0.6781 0.7000 0.5815 0.031 Uiso 1 1 calc R . . . .
H9B H 0.6224 0.6671 0.6571 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3835(6) 0.8359(4) 0.4985(3) 0.0255(13) Uani 1 1 d . . . . .
H7A H 0.4740 0.8818 0.5111 0.031 Uiso 1 1 calc R . . . .
H7B H 0.3486 0.8502 0.4486 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6210(6) 1.0370(4) 0.6815(2) 0.0186(12) Uani 1 1 d . . . . .
C10 C 0.6171(6) 0.8284(4) 0.6395(3) 0.0192(12) Uani 1 1 d . . . . .
C2 C -0.0400(6) 0.5434(4) 0.6007(3) 0.0182(11) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br2 0.0340(3) 0.0209(3) 0.0251(3) -0.0039(3) 0.0033(2) -0.0076(2)
Br1 0.0453(4) 0.0256(3) 0.0204(3) -0.0004(3) 0.0038(2) -0.0127(3)
Fe1 0.0147(4) 0.0138(4) 0.0129(4) 0.0003(3) 0.0004(3) 0.0012(3)
N1 0.021(2) 0.015(2) 0.009(2) 0.0012(19) 0.0029(16) 0.0056(18)
N3 0.022(2) 0.013(2) 0.021(2) -0.001(2) 0.0027(18) -0.0049(18)
N10 0.035(3) 0.026(3) 0.022(3) -0.001(2) 0.005(2) -0.005(2)
C15 0.017(3) 0.014(3) 0.024(3) -0.001(3) -0.003(2) 0.000(2)
N4 0.015(2) 0.019(2) 0.015(2) 0.0026(19) 0.0024(17) 0.0034(18)
N7 0.024(3) 0.030(3) 0.019(3) 0.007(2) -0.004(2) -0.004(2)
N2 0.019(2) 0.014(2) 0.016(2) 0.0003(19) 0.0012(17) 0.0005(18)
C4 0.021(3) 0.022(3) 0.014(3) -0.005(2) 0.002(2) 0.003(2)
C16 0.019(3) 0.015(3) 0.018(3) -0.001(2) -0.010(2) 0.004(2)
N8 0.033(3) 0.022(3) 0.021(3) -0.005(2) -0.002(2) -0.004(2)
N6 0.017(2) 0.020(2) 0.019(2) 0.000(2) -0.0036(19) -0.0023(19)
C11 0.018(3) 0.026(3) 0.030(3) 0.000(3) 0.003(2) 0.003(2)
C1 0.022(3) 0.019(3) 0.011(3) -0.003(2) 0.002(2) 0.007(2)
N5 0.015(2) 0.020(3) 0.025(3) -0.002(2) -0.0032(18) -0.0002(18)
C8 0.029(3) 0.029(3) 0.020(3) -0.004(3) 0.011(2) 0.002(3)
N9 0.022(2) 0.034(3) 0.017(2) -0.007(2) 0.0017(19) 0.005(2)
C5 0.021(3) 0.017(3) 0.015(3) -0.002(2) 0.003(2) 0.004(2)
C18 0.023(3) 0.012(3) 0.029(3) 0.000(3) 0.009(2) -0.004(2)
C6 0.021(3) 0.021(3) 0.017(3) 0.006(2) -0.002(2) -0.002(2)
C3 0.017(3) 0.018(3) 0.023(3) -0.008(2) 0.003(2) 0.001(2)
C12 0.021(3) 0.028(3) 0.020(3) 0.008(3) -0.001(2) -0.006(2)
C14 0.014(3) 0.017(3) 0.014(3) 0.002(2) 0.001(2) 0.003(2)
C17 0.022(3) 0.012(3) 0.016(3) 0.000(2) -0.003(2) 0.001(2)
C9 0.018(3) 0.020(3) 0.040(4) -0.005(3) 0.005(2) 0.006(2)
C7 0.029(3) 0.031(3) 0.018(3) 0.000(3) 0.007(2) 0.003(3)
C13 0.027(3) 0.020(3) 0.009(3) 0.001(2) 0.001(2) -0.001(2)
C10 0.017(3) 0.018(3) 0.023(3) 0.003(2) 0.001(2) 0.001(2)
C2 0.026(3) 0.014(3) 0.015(3) -0.003(2) 0.007(2) 0.000(2)

_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
Br2 C13 1.881(5) . ?
Br1 C2 1.878(5) . ?
Fe1 N1 1.960(4) . ?
Fe1 N3 1.992(4) . ?
Fe1 N4 1.964(4) . ?
Fe1 N2 1.997(4) . ?
Fe1 N6 1.951(4) . ?
Fe1 N5 1.952(4) . ?
N1 C1 1.343(6) . ?
N1 C5 1.339(6) . ?
N3 C8 1.480(6) . ?
N3 C9 1.470(6) . ?
N10 C18 1.153(7) . ?
C15 N7 1.292(7) . ?
C15 N5 1.151(6) . ?
N4 C14 1.337(6) . ?
N4 C10 1.350(6) . ?
N7 C16 1.305(7) . ?
N2 C6 1.480(6) . ?
N2 C7 1.470(6) . ?
C4 C5 1.377(7) . ?
C4 C3 1.377(7) . ?
C16 N8 1.154(6) . ?
N6 C17 1.155(6) . ?
C11 C12 1.378(8) . ?
C11 C10 1.375(7) . ?
C1 C2 1.377(7) . ?
C8 C7 1.490(7) . ?
N9 C18 1.302(7) . ?
N9 C17 1.296(6) . ?
C5 C6 1.500(7) . ?
C3 C2 1.371(7) . ?
C12 C13 1.369(7) . ?
C14 C13 1.379(7) . ?
C9 C10 1.472(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 91.46(16) . . ?
N1 Fe1 N4 171.77(17) . . ?
N1 Fe1 N2 83.92(16) . . ?
N3 Fe1 N2 85.23(17) . . ?
N4 Fe1 N3 83.04(16) . . ?
N4 Fe1 N2 89.49(16) . . ?
N6 Fe1 N1 91.50(17) . . ?
N6 Fe1 N3 176.93(17) . . ?
N6 Fe1 N4 93.93(17) . . ?
N6 Fe1 N2 94.27(17) . . ?
N6 Fe1 N5 88.15(18) . . ?
N5 Fe1 N1 95.34(17) . . ?
N5 Fe1 N3 92.39(17) . . ?
N5 Fe1 N4 91.02(17) . . ?
N5 Fe1 N2 177.49(18) . . ?
C1 N1 Fe1 126.7(3) . . ?
C5 N1 Fe1 115.5(3) . . ?
C5 N1 C1 117.8(4) . . ?
C8 N3 Fe1 109.5(3) . . ?
C9 N3 Fe1 107.2(3) . . ?
C9 N3 C8 114.7(4) . . ?
N5 C15 N7 173.1(5) . . ?
C14 N4 Fe1 127.0(3) . . ?
C14 N4 C10 118.4(4) . . ?
C10 N4 Fe1 114.3(3) . . ?
C15 N7 C16 122.3(5) . . ?
C6 N2 Fe1 109.7(3) . . ?
C7 N2 Fe1 108.4(3) . . ?
C7 N2 C6 113.8(4) . . ?
C3 C4 C5 119.9(5) . . ?
N8 C16 N7 172.6(5) . . ?
C17 N6 Fe1 154.5(4) . . ?
C10 C11 C12 120.9(5) . . ?
N1 C1 C2 122.0(4) . . ?
C15 N5 Fe1 165.1(4) . . ?
N3 C8 C7 109.0(4) . . ?
C17 N9 C18 118.9(5) . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 122.2(4) . . ?
N10 C18 N9 174.0(6) . . ?
N2 C6 C5 111.0(4) . . ?
C2 C3 C4 117.6(5) . . ?
C13 C12 C11 117.0(5) . . ?
N4 C14 C13 121.8(5) . . ?
N6 C17 N9 173.3(5) . . ?
N3 C9 C10 110.5(4) . . ?
N2 C7 C8 109.0(4) . . ?
C12 C13 Br2 121.1(4) . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 Br2 118.3(4) . . ?
N4 C10 C11 121.2(5) . . ?
N4 C10 C9 114.3(4) . . ?
C11 C10 C9 124.5(5) . . ?
C1 C2 Br1 119.5(4) . . ?
C3 C2 Br1 120.2(4) . . ?
C3 C2 C1 120.3(5) . . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
2 0 0 414.671 18.5849 1
-2 0 0 418.476 18.772 1
3 0 0 -8.7755 9.95197 1
-3 0 0 -0.9867 11.2061 1
4 0 0 3902.40 87.8487 1
-4 0 0 3994.27 88.4738 1
5 0 0 -3.4156 8.62003 1
5 0 0 10.6107 13.6829 1
-5 0 0 2.57942 13.0755 1
6 0 0 1163.37 37.5127 1
-6 0 0 1197.64 46.3547 1
6 0 0 1200.74 46.1431 1
-7 0 0 19.2515 17.9848 1
7 0 0 -14.498 12.3925 1
7 0 0 2.2694 19.2969 1
-8 0 0 265.109 37.9815 1
8 0 0 279.163 41.8645 1
8 0 0 237.735 30.8852 1
-9 0 0 -33.096 18.017 1
9 0 0 -4.3346 22.4157 1
9 0 0 1.77059 17.2359 1
10 0 0 578.439 47.2847 1
1 1 0 1857.41 38.6273 1
2 -1 0 1391.13 35.3633 1
-2 -1 0 1441.19 35.4032 1
2 1 0 1434.67 35.4197 1
2 1 0 1442.20 30.7784 1
-2 1 0 1442.21 35.9651 1
3 -1 0 70.844 11.7438 1
-3 -1 0 55.3299 10.5516 1
-3 1 0 71.5652 12.0557 1
3 1 0 51.7524 10.2684 1
-4 -1 0 384.789 24.4643 1
4 -1 0 393.667 25.131 1
-4 1 0 403.073 25.1346 1
4 1 0 376.493 24.9421 1
-5 -1 0 495.432 29.8066 1
5 -1 0 543.465 27.6335 1
5 -1 0 513.099 31.285 1
5 1 0 518.393 20.0107 1
5 1 0 511.514 29.6974 1
-5 1 0 531.991 30.2591 1
-6 -1 0 140.031 19.328 1
6 -1 0 145.493 19.6598 1
6 -1 0 141.746 16.9022 1
6 1 0 163.10 17.8862 1
-6 1 0 143.497 19.4633 1
6 1 0 132.704 19.2861 1
7 -1 0 -4.8772 13.2997 1
-7 -1 0 10.1466 16.2978 1
7 -1 0 8.57317 18.0075 1
7 1 0 3.23358 10.2277 1
-7 1 0 1.28469 18.3652 1
7 1 0 -9.2704 18.6293 1
-8 -1 0 22.9796 19.5519 1
8 -1 0 44.2056 17.5511 1
8 -1 0 18.1221 18.5984 1
8 1 0 33.4909 15.4487 1
8 1 0 23.2245 21.2623 1
-8 1 0 28.6358 21.1034 1
8 1 0 23.1028 11.2151 1
9 -1 0 233.983 24.9879 1
9 -1 0 183.881 25.986 1
-9 -1 0 172.30 25.4336 1
9 1 0 252.375 31.8557 1
-9 1 0 256.718 29.281 1
10 -1 0 49.9537 22.1448 1
-10 -1 0 8.39106 18.3786 1
10 -1 0 -7.5605 20.8904 1
-10 1 0 -8.3325 19.9457 1
10 1 0 33.3252 21.118 1
0 -2 0 1301.47 31.5692 1
0 2 0 1640.82 32.2096 1
-1 -2 0 92.4701 10.1498 1
1 -2 0 91.4575 11.4353 1
-1 -2 0 72.3188 10.7861 1
-1 2 0 84.8979 11.7068 1
-2 -2 0 300.467 11.9215 1
2 -2 0 292.188 18.7178 1
-2 -2 0 261.049 17.7236 1
-2 2 0 275.174 18.7237 1
2 2 0 248.721 18.0286 1
3 -2 0 2.5067 9.88461 1
-3 -2 0 10.6614 10.8913 1
3 2 0 5.19103 9.56369 1
-3 2 0 11.3335 10.1833 1
4 -2 0 380.937 26.3968 1
-4 -2 0 360.508 25.4284 1
-4 2 0 364.967 25.316 1
4 2 0 348.788 24.3669 1
5 -2 0 41.6221 14.8453 1
-5 -2 0 47.8246 15.3899 1
5 -2 0 42.6569 13.5496 1
-5 2 0 47.5208 15.37 1
5 2 0 51.2072 14.3579 1
6 -2 0 -6.7619 13.6807 1
6 -2 0 1.04048 15.9348 1
-6 -2 0 4.97399 15.2936 1
-6 2 0 17.8878 13.9969 1
6 2 0 -0.3968 15.2298 1
7 -2 0 19.503 15.558 1
7 -2 0 12.7181 19.6814 1
-7 -2 0 30.1295 18.0044 1
-7 2 0 21.055 17.6785 1
7 2 0 12.0534 18.6778 1
-8 -2 0 135.136 24.179 1
8 -2 0 132.49 27.2503 1
8 -2 0 110.039 21.2535 1
8 2 0 100.261 22.6355 1
-8 2 0 141.75 25.7807 1
9 -2 0 11.9809 21.0526 1
-9 -2 0 -0.2898 19.5894 1
9 -2 0 19.8927 22.5147 1
-9 2 0 -22.262 18.5786 1
9 2 0 -10.468 20.4436 1
-10 -2 0 -16.735 20.8934 1
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1 2 22 85.3773 13.3967 1
-2 -3 22 96.7449 50.5087 1
-1 -3 22 71.0759 15.8975 1
-1 -3 22 -93.885 46.0672 1
-1 3 22 38.263 8.48545 1
0 -3 22 115.87 16.4261 1
0 0 0 0.00 0.00 1

_iucr_refine_instructions_details 
;

    d161103a_0m.res created by SHELXL-2014/7

TITL
CELL 0.71076 8.7407 12.4108 19.0055 90 94.2122 90
ZERR 4 0.0009 0.0013 0.0019 0 0.0042 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40
 
L.S. 4
PLAN  20
TEMP -150.15
fmap 2
acta
OMIT 6 12 1
OMIT -2 11 14
OMIT -2 13 10
OMIT 7 10 5
OMIT -10 2 5
OMIT 9 7 0
OMIT -10 3 5
OMIT -10 3 4
OMIT 6 11 6
OMIT 9 4 8
OMIT 8 9 1
OMIT -10 1 6
OMIT -10 2 4
OMIT 9 7 1
OMIT 4 12 9
OMIT 5 12 6
OMIT -10 0 6
OMIT -9 7 2
OMIT -3 9 17
OMIT -10 1 5
OMIT 6 9 11
OMIT -4 9 16
OMIT -10 3 3
REM <olex2.extras>
REM <HklSrc "%.\\d161103a_0m.hkl">
REM </olex2.extras>
 
WGHT    0.000000    8.711901
FVAR       0.31885
BR2   3    0.610605    1.182320    0.708729    11.00000    0.03403    0.02090 =
         0.02511   -0.00394    0.00326   -0.00761
BR1   3   -0.100863    0.417254    0.645564    11.00000    0.04530    0.02557 =
         0.02042   -0.00038    0.00383   -0.01269
FE1   4    0.302167    0.784126    0.635790    11.00000    0.01466    0.01385 =
         0.01294    0.00028    0.00045    0.00116
N1    5    0.127856    0.694431    0.601487    11.00000    0.02066    0.01490 =
         0.00895    0.00119    0.00288    0.00556
N3    5    0.446479    0.695252    0.583766    11.00000    0.02222    0.01344 =
         0.02123   -0.00139    0.00269   -0.00486
AFIX  13
H3    2    0.421310    0.617527    0.590606    11.00000   -1.20000
AFIX   0
N10   5    0.113019    0.958336    0.906207    11.00000    0.03541    0.02644 =
         0.02192   -0.00071    0.00550   -0.00531
C15   1    0.372008    0.677522    0.780851    11.00000    0.01732    0.01366 =
         0.02390   -0.00051   -0.00279    0.00020
N4    5    0.484543    0.874486    0.656018    11.00000    0.01463    0.01873 =
         0.01472    0.00263    0.00236    0.00337
N7    5    0.417148    0.647717    0.844150    11.00000    0.02433    0.03009 =
         0.01859    0.00655   -0.00437   -0.00415
N2    5    0.260021    0.861473    0.544262    11.00000    0.01859    0.01385 =
         0.01575    0.00032    0.00122    0.00047
AFIX  13
H2    2    0.262481    0.940702    0.553858    11.00000   -1.20000
AFIX   0
C4    1   -0.066329    0.669560    0.508397    11.00000    0.02101    0.02197 =
         0.01380   -0.00495    0.00174    0.00328
AFIX  43
H4    2   -0.115814    0.694828    0.465359    11.00000   -1.20000
AFIX   0
C16   1    0.321017    0.623466    0.891116    11.00000    0.01938    0.01523 =
         0.01758   -0.00116   -0.01031    0.00363
N8    5    0.249696    0.601109    0.937731    11.00000    0.03326    0.02200 =
         0.02087   -0.00473   -0.00203   -0.00369
N6    5    0.169288    0.877126    0.687335    11.00000    0.01691    0.01955 =
         0.01906    0.00023   -0.00358   -0.00231
C11   1    0.752332    0.885402    0.643791    11.00000    0.01793    0.02639 =
         0.02998   -0.00044    0.00258    0.00320
AFIX  43
H11   2    0.844212    0.850999    0.632131    11.00000   -1.20000
AFIX   0
C1    1    0.081005    0.602728    0.630687    11.00000    0.02215    0.01897 =
         0.01057   -0.00270    0.00188    0.00747
AFIX  43
H1    2    0.132964    0.578022    0.673312    11.00000   -1.20000
AFIX   0
N5    5    0.346996    0.703295    0.722954    11.00000    0.01485    0.01967 =
         0.02471   -0.00189   -0.00317   -0.00021
C8    1    0.425653    0.720142    0.507505    11.00000    0.02943    0.02943 =
         0.02013   -0.00393    0.01060    0.00232
AFIX  23
H8A   2    0.343660    0.674181    0.484777    11.00000   -1.20000
H8B   2    0.521876    0.705311    0.484837    11.00000   -1.20000
AFIX   0
N9    5    0.013452    0.927888    0.783859    11.00000    0.02190    0.03354 =
         0.01738   -0.00678    0.00170    0.00515
C5    1    0.053452    0.727084    0.541120    11.00000    0.02105    0.01722 =
         0.01529   -0.00160    0.00255    0.00443
C18   1    0.073065    0.942867    0.847928    11.00000    0.02257    0.01152 =
         0.02895   -0.00024    0.00863   -0.00397
C6    1    0.105028    0.833077    0.513249    11.00000    0.02062    0.02136 =
         0.01673    0.00569   -0.00151   -0.00163
AFIX  23
H6A   2    0.106286    0.828960    0.461274    11.00000   -1.20000
H6B   2    0.031520    0.890064    0.524618    11.00000   -1.20000
AFIX   0
C3    1   -0.114278    0.575371    0.538141    11.00000    0.01653    0.01754 =
         0.02308   -0.00843    0.00299    0.00114
AFIX  43
H3A   2   -0.195808    0.534045    0.516102    11.00000   -1.20000
AFIX   0
C12   1    0.756520    0.991742    0.664777    11.00000    0.02112    0.02798 =
         0.02043    0.00838   -0.00120   -0.00578
AFIX  43
H12   2    0.849328    1.031863    0.667544    11.00000   -1.20000
AFIX   0
C14   1    0.487537    0.977256    0.677212    11.00000    0.01369    0.01675 =
         0.01378    0.00176    0.00105    0.00298
AFIX  43
H14   2    0.395147    1.010072    0.689700    11.00000   -1.20000
AFIX   0
C17   1    0.102639    0.901415    0.735135    11.00000    0.02187    0.01224 =
         0.01631    0.00015   -0.00306    0.00095
C9    1    0.601706    0.715585    0.616169    11.00000    0.01782    0.02001 =
         0.03956   -0.00506    0.00476    0.00599
AFIX  23
H9A   2    0.678053    0.700022    0.581548    11.00000   -1.20000
H9B   2    0.622393    0.667069    0.657112    11.00000   -1.20000
AFIX   0
C7    1    0.383465    0.835876    0.498459    11.00000    0.02865    0.03053 =
         0.01807   -0.00019    0.00711    0.00283
AFIX  23
H7A   2    0.473974    0.881762    0.511120    11.00000   -1.20000
H7B   2    0.348560    0.850208    0.448602    11.00000   -1.20000
AFIX   0
C13   1    0.621006    1.036951    0.681450    11.00000    0.02706    0.01965 =
         0.00906    0.00145    0.00097   -0.00069
C10   1    0.617111    0.828425    0.639493    11.00000    0.01662    0.01803 =
         0.02280    0.00270    0.00142    0.00126
C2    1   -0.040027    0.543424    0.600735    11.00000    0.02613    0.01421 =
         0.01517   -0.00325    0.00707    0.00048
HKLF 4
 
REM
REM R1 =  0.0403 for    2589 Fo > 4sig(Fo)  and  0.0761 for all    3581 data
REM    280 parameters refined using      0 restraints
 
END  
     
WGHT      0.0000      8.7120 

REM Highest difference peak  0.574,  deepest hole -0.752,  1-sigma level  0.137
Q1    1   0.1143  0.7624  0.5151  11.00000  0.05    0.57
Q2    1   0.4997  0.7841  0.6562  11.00000  0.05    0.53
Q3    1   0.7982  1.1807  0.6858  11.00000  0.05    0.52
Q4    1   0.0230  0.6793  0.5024  11.00000  0.05    0.50
Q5    1   0.1898  0.8375  0.5172  11.00000  0.05    0.50
Q6    1  -0.0511  1.0000  0.7926  11.00000  0.05    0.50
Q7    1   0.5188  1.1068  0.7527  11.00000  0.05    0.49
Q8    1   0.4582  0.6562  0.6014  11.00000  0.05    0.48
Q9    1   0.0555  0.7060  0.6979  11.00000  0.05    0.48
Q10   1   0.4086  0.6339  0.9319  11.00000  0.05    0.47
Q11   1   0.6383  0.7267  0.3920  11.00000  0.05    0.46
Q12   1   0.3009  0.6732  0.8432  11.00000  0.05    0.46
Q13   1   0.0032  0.4012  0.6528  11.00000  0.05    0.46
Q14   1   0.2957  0.6673  0.9071  11.00000  0.05    0.46
Q15   1   0.4645  1.1612  0.7111  11.00000  0.05    0.45
Q16   1   0.4879  0.5343  0.5658  11.00000  0.05    0.45
Q17   1   0.0098  0.5030  0.5654  11.00000  0.05    0.45
Q18   1   0.7798  0.9404  0.6609  11.00000  0.05    0.45
Q19   1   0.6192  0.9182  0.5579  11.00000  0.05    0.45
Q20   1   0.1971  0.5963  0.9106  11.00000  0.05    0.44

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0403 for 2589 Fo > 4sig(Fo) and 0.0761 for all 16312 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.57, deepest hole -0.75
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0761
  REM R1_gt = 0.0403
  REM wR_ref = 0.0767
  REM GOOF = 1.055
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 16312
  REM Reflections_gt = 2589
  REM Parameters = n/a
  REM Hole = -0.75
  REM Peak = 0.57
  REM Flack = n/a

  
;
_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_beta-146K
_database_code_depnum_ccdc_archive 'CCDC 1582831'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H16 Br2 Fe N10)'
_chemical_formula_sum            'C36 H32 Br4 Fe2 N20'
_chemical_formula_weight         1176.15
_chemical_absolute_configuration unknow
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.8548(5)
_cell_length_b                   12.5141(7)
_cell_length_c                   19.2074(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.534(2)
_cell_angle_gamma                90
_cell_volume                     2124.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5429
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      26.2127
_cell_measurement_theta_min      2.8217
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.501
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_correction_T_min  0.5411
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
'Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            7464
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      146.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                5271
_reflns_number_total             7464
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.190(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.810(19) 0.190(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Restrained distances
 N3-C8B = N2-C7B
 1.48 with sigma of 0.02
 C7B-C8B = C7A-C8A
 1.5 with sigma of 0.02
 N3-C8A = N2-C7A
 1.48 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C34)
Uanis(C21) = Uanis(C19)
Uanis(C18) = Uanis(C16)
Uanis(C7B) = Uanis(C8A) = Uanis(C8B) = Uanis(C7A) = Uanis(C25) = Uanis(C26)
Uanis(C33) = Uanis(C35)
5. Others
 Fixed Sof: C8A(0.68979) H8AA(0.68979) H8AB(0.68979) C7A(0.68979)
 H7AA(0.68979) H7AB(0.68979) C8B(0.31021) H8BA(0.31021) H8BB(0.31021)
 C7B(0.31021) H7BA(0.31021) H7BB(0.31021)
6.a Ternary CH refined with riding coordinates:
 N2(H2), N12(H12A), N13(H13), N3(H3A)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C24(H24A,H24B),
 C6(H6A,H6B), C8A(H8AA,H8AB), C7A(H7AA,H7AB), C8B(H8BA,H8BB), C7B(H7BA,H7BB)
6.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C3(H3), C19(H19), C32(H32), C22(H22), C4(H4), C1(H1), C29(H29),
 C30(H30), C14(H14), C12(H12), C11(H11)
;
_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
Br1 Br 0.64089(16) 0.04785(9) 0.04526(7) 0.0315(4) Uani 1 1 d . . . . .
Br4 Br 0.14029(16) 0.92526(9) 0.53863(7) 0.0325(4) Uani 1 1 d . . . . .
Fe1 Fe 0.95281(19) 0.46056(13) 0.10748(9) 0.0188(4) Uani 1 1 d . . . . .
Fe2 Fe 0.44503(18) 0.52783(13) 0.61321(9) 0.0167(4) Uani 1 1 d . . . . .
Br3 Br 0.83832(17) 0.15805(10) 0.60367(7) 0.0413(4) Uani 1 1 d . . . . .
C23 C 0.6903(14) 0.4705(9) 0.7082(6) 0.019(3) Uani 1 1 d . . . . .
N14 N 0.2632(11) 0.6180(8) 0.5944(5) 0.022(2) Uani 1 1 d . . . . .
N15 N 0.4012(11) 0.4461(8) 0.5278(6) 0.025(3) Uani 1 1 d . . . . .
N16 N 0.5781(11) 0.6186(8) 0.5607(5) 0.020(2) Uani 1 1 d . . . . .
N4 N 1.1417(11) 0.5574(9) 0.1482(5) 0.024(3) Uani 1 1 d . . . . .
C9 C 1.1534(13) 0.4192(10) 0.2358(7) 0.027(3) Uani 1 1 d . . . . .
H9A H 1.2138 0.3589 0.2190 0.033 Uiso 1 1 calc R . . . .
H9B H 1.1660 0.4204 0.2873 0.033 Uiso 1 1 calc R . . . .
N2 N 0.7726(12) 0.5423(9) 0.1587(5) 0.030(3) Uani 1 1 d D . . . .
H2 H 0.7948 0.6205 0.1630 0.037 Uiso 1 1 calc R . . A 2
N17 N 0.7386(11) 0.6735(9) 0.4674(5) 0.024(3) Uani 1 1 d . . . . .
N12 N 0.4886(11) 0.6057(8) 0.7049(5) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.4861 0.6844 0.6960 0.026 Uiso 1 1 calc R . . . .
N9 N 0.8508(14) 0.5879(9) -0.1075(6) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.6266(15) 0.1958(10) 0.0651(7) 0.024(3) Uani 1 1 d . . . . .
C15 C 0.8970(13) 0.5706(9) -0.0433(7) 0.025(3) Uani 1 1 d . . . . .
C21 C 0.8550(14) 0.3168(10) 0.7103(6) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.9362 0.2762 0.7314 0.030 Uiso 1 1 calc R . . . .
N20 N 0.4984(12) 0.3421(9) 0.3157(5) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.4894(14) 0.2430(10) 0.0773(6) 0.024(3) Uani 1 1 d . . . . .
H3 H 0.3979 0.2032 0.0737 0.029 Uiso 1 1 calc R . . . .
C19 C 0.6604(13) 0.3450(10) 0.6180(6) 0.025(2) Uani 1 1 d . . . . .
H19 H 0.6095 0.3211 0.5759 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6865(14) 0.6876(9) 0.4039(7) 0.023(2) Uani 1 1 d . . . . .
C25 C 0.3672(14) 0.5783(9) 0.7506(6) 0.0269(15) Uani 1 1 d . . . . .
H25A H 0.2784 0.6245 0.7392 0.032 Uiso 1 1 calc R . . . .
H25B H 0.4022 0.5916 0.7998 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9444(15) 0.6259(10) -0.1535(7) 0.026(2) Uani 1 1 d . . . . .
C28 C 0.1298(13) 0.5742(9) 0.6104(7) 0.021(3) Uani 1 1 d . . . . .
N11 N 0.6166(11) 0.4357(8) 0.6473(5) 0.018(2) Uani 1 1 d . . . . .
C32 C 0.2593(14) 0.7213(11) 0.5722(7) 0.023(3) Uani 1 1 d . . . . .
H32 H 0.3504 0.7533 0.5589 0.028 Uiso 1 1 calc R . . . .
C33 C 0.6471(13) 0.6448(9) 0.5158(7) 0.020(2) Uani 1 1 d . . . . .
N13 N 0.2987(11) 0.4414(8) 0.6669(5) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.3210 0.3641 0.6595 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3220(14) 0.4639(9) 0.7421(6) 0.0269(15) Uani 1 1 d . . . . .
H26A H 0.4023 0.4169 0.7633 0.032 Uiso 1 1 calc R . . . .
H26B H 0.2276 0.4503 0.7656 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8070(13) 0.4107(10) 0.7403(6) 0.020(3) Uani 1 1 d . . . . .
H22 H 0.8544 0.4343 0.7832 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6236(15) 0.4044(9) 0.0981(7) 0.029(3) Uani 1 1 d . . . . .
C27 C 0.1455(14) 0.4638(10) 0.6347(7) 0.032(3) Uani 1 1 d . . . . .
H27A H 0.1248 0.4148 0.5947 0.038 Uiso 1 1 calc R . . . .
H27B H 0.0695 0.4495 0.6692 0.038 Uiso 1 1 calc R . . . .
N1 N 0.7554(10) 0.3592(7) 0.0853(5) 0.018(2) Uani 1 1 d . . . . .
N5 N 0.9151(12) 0.5502(9) 0.0156(6) 0.032(3) Uani 1 1 d . . . . .
C31 C 0.1291(15) 0.7812(9) 0.5683(6) 0.020(3) Uani 1 1 d . . . . .
C20 C 0.7797(14) 0.2846(10) 0.6482(7) 0.025(3) Uani 1 1 d . . . . .
N3 N 0.9943(10) 0.4024(8) 0.2144(5) 0.027(3) Uani 1 1 d D . . . .
H3A H 1.0006 0.3244 0.2034 0.032 Uiso 1 1 calc R . . B 1
N18 N 0.6503(13) 0.7028(9) 0.3457(6) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.3745(13) 0.4201(9) 0.4709(7) 0.020(2) Uani 1 1 d . . . . .
N19 N 0.3310(12) 0.3894(8) 0.4071(6) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.4898(14) 0.3488(11) 0.0948(7) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.3981 0.3836 0.1046 0.040 Uiso 1 1 calc R . . . .
N6 N 1.0880(10) 0.3482(9) 0.0606(5) 0.025(2) Uani 1 1 d . . . . .
C17 C 1.1484(12) 0.3326(10) 0.0092(7) 0.023(3) Uani 1 1 d . . . . .
N10 N 1.0070(12) 0.6574(9) -0.1982(6) 0.033(3) Uani 1 1 d . . . . .
C10 C 1.2133(13) 0.5255(10) 0.2064(6) 0.020(3) Uani 1 1 d . . . . .
C1 C 0.7596(14) 0.2558(9) 0.0691(6) 0.019(3) Uani 1 1 d . . . . .
H1 H 0.8532 0.2229 0.0601 0.022 Uiso 1 1 calc R . . . .
N7 N 1.2299(12) 0.3124(10) -0.0423(6) 0.034(3) Uani 1 1 d . . . . .
C29 C -0.0027(15) 0.6321(11) 0.6071(7) 0.033(3) Uani 1 1 d . . . . .
H29 H -0.0941 0.5988 0.6190 0.040 Uiso 1 1 calc R . . . .
C30 C -0.0042(15) 0.7385(11) 0.5865(7) 0.028(3) Uani 1 1 d . . . . .
H30 H -0.0944 0.7797 0.5853 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6389(15) 0.5762(10) 0.7333(7) 0.028(3) Uani 1 1 d . . . . .
H24A H 0.6390 0.5746 0.7848 0.034 Uiso 1 1 calc R . . . .
H24B H 0.7118 0.6317 0.7204 0.034 Uiso 1 1 calc R . . . .
C36 C 0.4249(14) 0.3677(9) 0.3618(7) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.6340(15) 0.5248(12) 0.1171(9) 0.048(4) Uani 1 1 d . . . . .
H6A H 0.6329 0.5686 0.0741 0.057 Uiso 1 1 calc R . . . .
H6B H 0.5464 0.5458 0.1437 0.057 Uiso 1 1 calc R . . . .
C14 C 1.1936(13) 0.6499(9) 0.1195(6) 0.022(3) Uani 1 1 d . . . . .
H14 H 1.1457 0.6754 0.0771 0.026 Uiso 1 1 calc R . . . .
C12 C 1.3823(13) 0.6714(10) 0.2107(6) 0.025(3) Uani 1 1 d . . . . .
H12 H 1.4634 0.7117 0.2320 0.030 Uiso 1 1 calc R . . . .
C11 C 1.3354(14) 0.5781(9) 0.2403(7) 0.025(3) Uani 1 1 d . . . . .
H11 H 1.3841 0.5507 0.2820 0.030 Uiso 1 1 calc R . . . .
C13 C 1.3091(15) 0.7047(10) 0.1494(7) 0.026(3) Uani 1 1 d . . . . .
Br2 Br 1.37530(16) 0.83250(10) 0.10688(7) 0.0357(4) Uani 1 1 d . . . . .
C18 C 1.1661(15) 0.2966(10) -0.1065(7) 0.026(2) Uani 1 1 d . . . . .
N8 N 1.1278(13) 0.2813(9) -0.1627(6) 0.033(3) Uani 1 1 d . . . . .
C8A C 0.9049(16) 0.4765(13) 0.2607(8) 0.0269(15) Uani 0.6898 1 d D . P C 2
H8AA H 0.8986 0.4438 0.3074 0.032 Uiso 0.6898 1 calc R . P C 2
H8AB H 0.9584 0.5456 0.2666 0.032 Uiso 0.6898 1 calc R . P C 2
C7A C 0.7474(17) 0.4953(13) 0.2284(8) 0.0269(15) Uani 0.6898 1 d D . P C 2
H7AA H 0.6905 0.4274 0.2235 0.032 Uiso 0.6898 1 calc R . P C 2
H7AB H 0.6908 0.5454 0.2570 0.032 Uiso 0.6898 1 calc R . P C 2
C8B C 0.858(3) 0.399(3) 0.252(2) 0.0269(15) Uani 0.3102 1 d D . P C 1
H8BA H 0.8775 0.3868 0.3023 0.032 Uiso 0.3102 1 calc R . P C 1
H8BB H 0.7832 0.3463 0.2319 0.032 Uiso 0.3102 1 calc R . P C 1
C7B C 0.815(5) 0.513(3) 0.2340(14) 0.0269(15) Uani 0.3102 1 d D . P C 1
H7BA H 0.9015 0.5587 0.2503 0.032 Uiso 0.3102 1 calc R . P C 1
H7BB H 0.7291 0.5323 0.2619 0.032 Uiso 0.3102 1 calc R . P C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0408(9) 0.0230(7) 0.0310(8) -0.0040(6) 0.0050(7) -0.0062(6)
Br4 0.0441(9) 0.0243(7) 0.0297(8) 0.0046(6) 0.0072(7) 0.0089(6)
Fe1 0.0177(10) 0.0194(9) 0.0192(10) -0.0014(8) 0.0011(8) 0.0001(7)
Fe2 0.0181(10) 0.0162(8) 0.0156(9) 0.0000(8) 0.0000(8) -0.0005(8)
Br3 0.0734(11) 0.0284(7) 0.0225(8) 0.0004(6) 0.0062(7) 0.0184(7)
C23 0.025(7) 0.015(6) 0.018(7) 0.003(5) 0.002(5) -0.002(5)
N14 0.026(6) 0.015(5) 0.025(6) -0.002(4) 0.006(5) -0.004(4)
N15 0.021(6) 0.020(6) 0.032(6) 0.006(5) -0.007(5) -0.002(4)
N16 0.021(6) 0.016(5) 0.024(6) 0.000(4) 0.002(5) 0.002(4)
N4 0.018(6) 0.033(7) 0.021(6) -0.006(5) -0.001(5) 0.005(5)
C9 0.024(8) 0.030(7) 0.027(8) 0.002(6) -0.006(6) 0.008(6)
N2 0.051(8) 0.023(5) 0.018(6) 0.003(5) 0.008(5) 0.002(6)
N17 0.017(6) 0.031(6) 0.023(6) 0.010(5) 0.003(5) -0.013(5)
N12 0.020(6) 0.016(5) 0.029(6) 0.004(4) 0.001(5) 0.001(4)
N9 0.043(8) 0.044(7) 0.028(7) 0.001(5) -0.026(6) -0.006(6)
C2 0.025(8) 0.026(7) 0.021(7) 0.000(6) -0.001(6) 0.002(6)
C15 0.022(7) 0.022(7) 0.032(8) -0.014(6) -0.003(6) 0.002(5)
C21 0.022(5) 0.029(5) 0.024(5) 0.020(4) 0.007(4) -0.001(4)
N20 0.044(7) 0.033(6) 0.024(6) 0.000(5) 0.000(5) 0.006(6)
C3 0.022(8) 0.022(7) 0.027(7) 0.007(6) -0.003(6) 0.007(6)
C19 0.022(5) 0.029(5) 0.024(5) 0.020(4) 0.007(4) -0.001(4)
C34 0.026(5) 0.011(4) 0.033(6) 0.000(4) 0.001(4) -0.001(4)
C25 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)
C16 0.033(6) 0.020(5) 0.024(5) -0.001(4) 0.007(5) -0.002(4)
C28 0.005(6) 0.026(7) 0.033(7) -0.007(6) 0.002(5) -0.001(5)
N11 0.025(6) 0.016(5) 0.014(5) -0.003(4) 0.004(4) -0.005(4)
C32 0.014(8) 0.036(8) 0.020(7) -0.003(6) 0.000(6) -0.006(6)
C33 0.016(5) 0.013(4) 0.030(5) -0.006(4) 0.000(4) 0.001(4)
N13 0.024(6) 0.015(5) 0.026(6) 0.000(4) 0.005(5) 0.000(4)
C26 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)
C22 0.007(6) 0.031(7) 0.020(7) -0.005(6) -0.004(5) 0.001(5)
C5 0.033(8) 0.009(6) 0.045(8) -0.005(6) 0.010(7) 0.009(6)
C27 0.028(8) 0.018(6) 0.051(9) 0.000(6) 0.011(7) -0.005(6)
N1 0.016(6) 0.017(5) 0.021(5) 0.003(4) 0.006(4) 0.004(4)
N5 0.035(7) 0.035(6) 0.026(6) -0.006(6) -0.002(5) 0.004(5)
C31 0.028(8) 0.023(7) 0.011(7) -0.005(5) 0.007(6) 0.010(6)
C20 0.034(8) 0.016(6) 0.029(8) 0.003(6) 0.019(6) -0.008(6)
N3 0.014(6) 0.041(6) 0.026(6) 0.013(5) 0.006(5) 0.005(5)
N18 0.046(8) 0.036(7) 0.030(7) 0.003(6) -0.001(6) 0.000(6)
C35 0.016(5) 0.013(4) 0.030(5) -0.006(4) 0.000(4) 0.001(4)
N19 0.018(6) 0.033(6) 0.034(7) -0.010(5) -0.007(5) 0.011(5)
C4 0.013(7) 0.031(8) 0.058(9) 0.004(7) 0.013(6) -0.003(7)
N6 0.019(6) 0.033(6) 0.023(6) 0.001(5) 0.008(5) -0.004(5)
C17 0.012(6) 0.027(7) 0.027(7) -0.007(6) -0.006(6) -0.006(6)
N10 0.035(7) 0.035(6) 0.029(6) -0.006(5) -0.002(5) 0.000(6)
C10 0.013(6) 0.030(7) 0.019(7) 0.009(6) 0.007(5) 0.008(6)
C1 0.036(9) 0.009(6) 0.012(6) 0.000(5) 0.009(6) -0.002(6)
N7 0.023(7) 0.041(7) 0.040(7) 0.003(6) 0.012(6) -0.003(5)
C29 0.025(8) 0.031(8) 0.043(9) 0.003(6) 0.001(6) -0.015(7)
C30 0.023(8) 0.039(8) 0.024(7) -0.004(6) 0.009(6) 0.012(7)
C24 0.032(9) 0.028(7) 0.024(8) -0.013(6) -0.001(6) 0.003(6)
C36 0.026(5) 0.011(4) 0.033(6) 0.000(4) 0.001(4) -0.001(4)
C6 0.020(8) 0.031(8) 0.093(12) -0.001(8) 0.007(8) 0.007(7)
C14 0.031(8) 0.019(6) 0.016(6) 0.012(5) 0.004(5) 0.009(6)
C12 0.027(8) 0.025(6) 0.023(7) 0.002(6) 0.001(6) 0.004(6)
C11 0.024(8) 0.018(6) 0.033(8) -0.012(6) -0.012(6) 0.012(5)
C13 0.033(8) 0.028(7) 0.018(7) 0.000(6) 0.002(6) -0.004(6)
Br2 0.0526(9) 0.0305(8) 0.0246(8) 0.0000(6) 0.0083(6) -0.0076(7)
C18 0.033(6) 0.020(5) 0.024(5) -0.001(4) 0.007(5) -0.002(4)
N8 0.041(8) 0.033(7) 0.025(7) 0.011(5) 0.001(6) -0.005(5)
C8A 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)
C7A 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)
C8B 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)
C7B 0.027(4) 0.032(3) 0.023(3) 0.001(3) 0.015(3) -0.002(3)

_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
Br1 C2 1.896(12) . ?
Br4 C31 1.896(12) . ?
Fe1 N4 2.172(10) . ?
Fe1 N2 2.180(10) . ?
Fe1 N1 2.180(9) . ?
Fe1 N5 2.100(12) . ?
Fe1 N3 2.189(9) . ?
Fe1 N6 2.087(11) . ?
Fe2 N14 1.981(10) . ?
Fe2 N15 1.951(11) . ?
Fe2 N16 1.959(10) . ?
Fe2 N12 2.029(10) . ?
Fe2 N11 1.986(10) . ?
Fe2 N13 2.020(10) . ?
Br3 C20 1.888(12) . ?
C23 N11 1.374(15) . ?
C23 C22 1.390(16) . ?
C23 C24 1.489(16) . ?
N14 C28 1.354(15) . ?
N14 C32 1.360(15) . ?
N15 C35 1.150(14) . ?
N16 C33 1.137(15) . ?
N4 C10 1.313(14) . ?
N4 C14 1.373(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N3 1.458(14) . ?
C9 C10 1.551(17) . ?
N2 H2 1.0000 . ?
N2 C6 1.439(16) . ?
N2 C7A 1.492(15) . ?
N2 C7B 1.52(2) . ?
N17 C34 1.289(15) . ?
N17 C33 1.320(15) . ?
N12 H12A 1.0000 . ?
N12 C25 1.469(14) . ?
N12 C24 1.454(15) . ?
N9 C15 1.294(16) . ?
N9 C16 1.335(17) . ?
C2 C3 1.384(17) . ?
C2 C1 1.395(16) . ?
C15 N5 1.162(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(17) . ?
C21 C20 1.390(17) . ?
N20 C36 1.175(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(17) . ?
C19 H19 0.9500 . ?
C19 N11 1.335(15) . ?
C19 C20 1.396(16) . ?
C34 N18 1.160(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(14) . ?
C16 N10 1.123(14) . ?
C28 C27 1.462(16) . ?
C28 C29 1.378(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(16) . ?
N13 H13 1.0000 . ?
N13 C26 1.473(14) . ?
N13 C27 1.482(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C22 H22 0.9500 . ?
C5 N1 1.333(14) . ?
C5 C4 1.373(16) . ?
C5 C6 1.552(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 C1 1.333(14) . ?
C31 C30 1.361(17) . ?
N3 H3A 1.0000 . ?
N3 C8A 1.537(15) . ?
N3 C8B 1.44(2) . ?
C35 N19 1.320(15) . ?
N19 C36 1.270(15) . ?
C4 H4 0.9500 . ?
N6 C17 1.167(15) . ?
C17 N7 1.285(15) . ?
C10 C11 1.392(16) . ?
C1 H1 0.9500 . ?
N7 C18 1.339(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(17) . ?
C30 H30 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.332(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(16) . ?
C12 C13 1.373(16) . ?
C11 H11 0.9500 . ?
C13 Br2 1.905(13) . ?
C18 N8 1.128(15) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C7A 1.510(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C7B 1.51(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N2 98.3(4) . . ?
N4 Fe1 N1 170.1(4) . . ?
N4 Fe1 N3 76.5(4) . . ?
N2 Fe1 N3 79.5(3) . . ?
N1 Fe1 N2 76.2(4) . . ?
N1 Fe1 N3 94.3(4) . . ?
N5 Fe1 N4 94.8(4) . . ?
N5 Fe1 N2 92.6(4) . . ?
N5 Fe1 N1 93.6(4) . . ?
N5 Fe1 N3 167.1(4) . . ?
N6 Fe1 N4 94.7(4) . . ?
N6 Fe1 N2 165.1(4) . . ?
N6 Fe1 N1 89.9(4) . . ?
N6 Fe1 N5 93.6(4) . . ?
N6 Fe1 N3 96.5(4) . . ?
N14 Fe2 N12 89.6(4) . . ?
N14 Fe2 N11 170.9(4) . . ?
N14 Fe2 N13 81.8(4) . . ?
N15 Fe2 N14 91.6(4) . . ?
N15 Fe2 N16 88.1(4) . . ?
N15 Fe2 N12 177.0(4) . . ?
N15 Fe2 N11 94.7(4) . . ?
N15 Fe2 N13 92.8(4) . . ?
N16 Fe2 N14 94.8(4) . . ?
N16 Fe2 N12 94.6(4) . . ?
N16 Fe2 N11 92.0(4) . . ?
N16 Fe2 N13 176.6(4) . . ?
N11 Fe2 N12 83.8(4) . . ?
N11 Fe2 N13 91.3(4) . . ?
N13 Fe2 N12 84.7(4) . . ?
N11 C23 C22 120.5(11) . . ?
N11 C23 C24 114.8(11) . . ?
C22 C23 C24 124.7(11) . . ?
C28 N14 Fe2 116.0(8) . . ?
C28 N14 C32 116.8(11) . . ?
C32 N14 Fe2 127.1(8) . . ?
C35 N15 Fe2 164.7(10) . . ?
C33 N16 Fe2 157.9(10) . . ?
C10 N4 Fe1 117.3(9) . . ?
C10 N4 C14 116.2(10) . . ?
C14 N4 Fe1 126.5(8) . . ?
H9A C9 H9B 108.0 . . ?
N3 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
N3 C9 C10 111.6(10) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
Fe1 N2 H2 110.5 . . ?
C6 N2 Fe1 107.6(8) . . ?
C6 N2 H2 110.5 . . ?
C6 N2 C7A 105.5(11) . . ?
C6 N2 C7B 130(2) . . ?
C7A N2 Fe1 111.9(8) . . ?
C7A N2 H2 110.5 . . ?
C7B N2 Fe1 99.8(17) . . ?
C34 N17 C33 120.3(11) . . ?
Fe2 N12 H12A 108.9 . . ?
C25 N12 Fe2 107.4(7) . . ?
C25 N12 H12A 108.9 . . ?
C24 N12 Fe2 108.9(7) . . ?
C24 N12 H12A 108.9 . . ?
C24 N12 C25 113.8(10) . . ?
C15 N9 C16 121.1(12) . . ?
C3 C2 Br1 121.4(10) . . ?
C3 C2 C1 120.5(12) . . ?
C1 C2 Br1 118.0(9) . . ?
N5 C15 N9 169.2(14) . . ?
C22 C21 H21 121.3 . . ?
C22 C21 C20 117.3(12) . . ?
C20 C21 H21 121.3 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(12) . . ?
C4 C3 H3 121.1 . . ?
N11 C19 H19 119.4 . . ?
N11 C19 C20 121.2(12) . . ?
C20 C19 H19 119.4 . . ?
N18 C34 N17 174.9(15) . . ?
N12 C25 H25A 109.4 . . ?
N12 C25 H25B 109.4 . . ?
N12 C25 C26 111.1(9) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N10 C16 N9 170.8(14) . . ?
N14 C28 C27 112.9(11) . . ?
N14 C28 C29 121.9(12) . . ?
C29 C28 C27 125.2(12) . . ?
C23 N11 Fe2 114.2(8) . . ?
C19 N11 Fe2 126.2(8) . . ?
C19 N11 C23 119.6(11) . . ?
N14 C32 H32 118.6 . . ?
N14 C32 C31 122.7(12) . . ?
C31 C32 H32 118.6 . . ?
N16 C33 N17 174.7(13) . . ?
Fe2 N13 H13 107.9 . . ?
C26 N13 Fe2 110.0(7) . . ?
C26 N13 H13 107.9 . . ?
C26 N13 C27 116.3(10) . . ?
C27 N13 Fe2 106.5(7) . . ?
C27 N13 H13 107.9 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
N13 C26 C25 108.1(10) . . ?
N13 C26 H26A 110.1 . . ?
N13 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(11) . . ?
C21 C22 H22 119.6 . . ?
N1 C5 C4 122.6(11) . . ?
N1 C5 C6 114.6(11) . . ?
C4 C5 C6 122.8(12) . . ?
C28 C27 N13 112.2(10) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N13 C27 H27A 109.2 . . ?
N13 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C5 N1 Fe1 114.7(8) . . ?
C1 N1 Fe1 125.3(8) . . ?
C1 N1 C5 119.5(10) . . ?
C15 N5 Fe1 160.3(11) . . ?
C32 C31 Br4 118.4(10) . . ?
C30 C31 Br4 120.9(9) . . ?
C30 C31 C32 120.7(12) . . ?
C21 C20 Br3 120.1(10) . . ?
C21 C20 C19 120.7(12) . . ?
C19 C20 Br3 119.2(10) . . ?
Fe1 N3 H3A 97.7 . . ?
C9 N3 Fe1 108.6(7) . . ?
C9 N3 H3A 97.7 . . ?
C9 N3 C8A 105.8(10) . . ?
C8A N3 Fe1 106.2(8) . . ?
C8B N3 Fe1 112.2(16) . . ?
C8B N3 C9 133.6(19) . . ?
C8B N3 H3A 97.7 . . ?
N15 C35 N19 174.9(13) . . ?
C36 N19 C35 122.2(11) . . ?
C3 C4 C5 119.5(12) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C17 N6 Fe1 141.5(11) . . ?
N6 C17 N7 172.6(13) . . ?
N4 C10 C9 114.3(11) . . ?
N4 C10 C11 125.1(12) . . ?
C11 C10 C9 120.6(10) . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0(11) . . ?
N1 C1 H1 120.0 . . ?
C17 N7 C18 120.8(11) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(12) . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 117.2(12) . . ?
C31 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
N12 C24 C23 113.3(10) . . ?
N12 C24 H24A 108.9 . . ?
N12 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N20 C36 N19 172.4(14) . . ?
N2 C6 C5 108.3(11) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N4 C14 H14 119.1 . . ?
C13 C14 N4 121.9(10) . . ?
C13 C14 H14 119.1 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.3(12) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 117.0(12) . . ?
C12 C11 H11 121.5 . . ?
C14 C13 C12 121.5(12) . . ?
C14 C13 Br2 119.8(9) . . ?
C12 C13 Br2 118.7(10) . . ?
N8 C18 N7 172.5(15) . . ?
N3 C8A H8AA 109.5 . . ?
N3 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
C7A C8A N3 110.6(12) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
N2 C7A C8A 104.2(12) . . ?
N2 C7A H7AA 110.9 . . ?
N2 C7A H7AB 110.9 . . ?
C8A C7A H7AA 110.9 . . ?
C8A C7A H7AB 110.9 . . ?
H7AA C7A H7AB 108.9 . . ?
N3 C8B H8BA 113.0 . . ?
N3 C8B H8BB 113.0 . . ?
N3 C8B C7B 94(2) . . ?
H8BA C8B H8BB 110.4 . . ?
C7B C8B H8BA 113.0 . . ?
C7B C8B H8BB 113.0 . . ?
N2 C7B H7BA 107.5 . . ?
N2 C7B H7BB 107.5 . . ?
C8B C7B N2 119(3) . . ?
C8B C7B H7BA 107.5 . . ?
C8B C7B H7BB 107.5 . . ?
H7BA C7B H7BB 107.0 . . ?

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
Br1 C2 C3 C4 176.7(10) . . . . ?
Br1 C2 C1 N1 -177.6(8) . . . . ?
Br4 C31 C30 C29 179.4(10) . . . . ?
Fe1 N4 C10 C9 2.1(13) . . . . ?
Fe1 N4 C10 C11 -179.3(9) . . . . ?
Fe1 N4 C14 C13 178.7(9) . . . . ?
Fe1 N2 C6 C5 46.5(13) . . . . ?
Fe1 N2 C7A C8A 42.5(14) . . . . ?
Fe1 N2 C7B C8B -45(3) . . . . ?
Fe1 N1 C1 C2 171.4(9) . . . . ?
Fe1 N3 C8A C7A 45.2(13) . . . . ?
Fe1 N3 C8B C7B -52(3) . . . . ?
Fe2 N14 C28 C27 -3.9(14) . . . . ?
Fe2 N14 C28 C29 172.9(10) . . . . ?
Fe2 N14 C32 C31 -172.2(9) . . . . ?
Fe2 N12 C25 C26 38.3(12) . . . . ?
Fe2 N12 C24 C23 -24.6(13) . . . . ?
Fe2 N13 C26 C25 34.0(12) . . . . ?
Fe2 N13 C27 C28 -35.2(12) . . . . ?
N14 C28 C27 N13 26.6(16) . . . . ?
N14 C28 C29 C30 0(2) . . . . ?
N14 C32 C31 Br4 178.5(9) . . . . ?
N14 C32 C31 C30 0(2) . . . . ?
N4 C10 C11 C12 1.0(18) . . . . ?
N4 C14 C13 C12 0(2) . . . . ?
N4 C14 C13 Br2 -179.9(9) . . . . ?
C9 N3 C8A C7A 160.5(12) . . . . ?
C9 N3 C8B C7B 98(3) . . . . ?
C9 C10 C11 C12 179.5(11) . . . . ?
N12 C25 C26 N13 -48.4(14) . . . . ?
N9 C15 N5 Fe1 81(8) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C1 N1 0.6(19) . . . . ?
C25 N12 C24 C23 95.2(12) . . . . ?
C16 N9 C15 N5 179(6) . . . . ?
C28 N14 C32 C31 2.4(18) . . . . ?
C28 C29 C30 C31 1.7(19) . . . . ?
N11 C23 C22 C21 2.4(17) . . . . ?
N11 C23 C24 N12 20.9(15) . . . . ?
N11 C19 C20 Br3 -179.1(8) . . . . ?
N11 C19 C20 C21 0.8(17) . . . . ?
C32 N14 C28 C27 -179.2(11) . . . . ?
C32 N14 C28 C29 -2.4(18) . . . . ?
C32 C31 C30 C29 -1.7(19) . . . . ?
C26 N13 C27 C28 87.9(13) . . . . ?
C22 C23 N11 Fe2 176.3(9) . . . . ?
C22 C23 N11 C19 -1.8(16) . . . . ?
C22 C23 C24 N12 -161.6(11) . . . . ?
C22 C21 C20 Br3 179.7(9) . . . . ?
C22 C21 C20 C19 -0.2(16) . . . . ?
C5 N1 C1 C2 0.3(17) . . . . ?
C27 C28 C29 C30 176.7(13) . . . . ?
C27 N13 C26 C25 -87.3(12) . . . . ?
N1 C5 C4 C3 -1(2) . . . . ?
N1 C5 C6 N2 -36.8(17) . . . . ?
C20 C21 C22 C23 -1.4(17) . . . . ?
C20 C19 N11 Fe2 -177.6(8) . . . . ?
C20 C19 N11 C23 0.2(16) . . . . ?
N3 C9 C10 N4 -27.0(14) . . . . ?
N3 C9 C10 C11 154.3(11) . . . . ?
N3 C8A C7A N2 -58.2(16) . . . . ?
N3 C8B C7B N2 67(4) . . . . ?
C4 C5 N1 Fe1 -172.4(11) . . . . ?
C4 C5 N1 C1 -0.4(19) . . . . ?
C4 C5 C6 N2 142.9(13) . . . . ?
C10 N4 C14 C13 -0.7(17) . . . . ?
C10 C9 N3 Fe1 37.1(11) . . . . ?
C10 C9 N3 C8A -76.6(12) . . . . ?
C10 C9 N3 C8B -114(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C29 C28 C27 N13 -150.1(12) . . . . ?
C24 C23 N11 Fe2 -6.1(13) . . . . ?
C24 C23 N11 C19 175.9(10) . . . . ?
C24 C23 C22 C21 -175.0(12) . . . . ?
C24 N12 C25 C26 -82.3(13) . . . . ?
C6 N2 C7A C8A 159.2(12) . . . . ?
C6 N2 C7B C8B 78(4) . . . . ?
C6 C5 N1 Fe1 7.4(15) . . . . ?
C6 C5 N1 C1 179.4(11) . . . . ?
C6 C5 C4 C3 179.7(13) . . . . ?
C14 N4 C10 C9 -178.5(10) . . . . ?
C14 N4 C10 C11 0.2(17) . . . . ?
C11 C12 C13 C14 1.2(19) . . . . ?
C11 C12 C13 Br2 -178.9(9) . . . . ?
C13 C12 C11 C10 -1.6(17) . . . . ?
C7A N2 C6 C5 -73.1(14) . . . . ?
C7B N2 C6 C5 -73(2) . . . . ?

_shelx_res_file                  
;
    d170106b_0m.res created by SHELXL-2014/7

TITL d170106b_0m in P21 #4
REM reset to P21 #4
CELL 0.71076 8.8548 12.5141 19.2074 90 93.534 90
ZERR 2 0.0005 0.0007 0.0011 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40
DFIX 1.48 N3 C8B N2 C7B
DFIX 1.5 C7B C8B C7A C8A
DFIX 1.48 N3 C8A N2 C7A
EADP C36 C34
EADP C21 C19
EADP C18 C16
EADP C7B C8A C8B C7A C25 C26
EADP C33 C35

L.S. 4
PLAN  20
TEMP -127.05
BOND
MORE -1
BOND $H
CONF
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%.\\difabs.hkl">
REM </olex2.extras>

WGHT    0.031600    0.704700
BASF   0.19041
FVAR       1.01086
BR1   3    0.640888    0.047850    0.045257    11.00000    0.04081    0.02296 =
         0.03102   -0.00402    0.00498   -0.00620
BR4   3    0.140293    0.925259    0.538631    11.00000    0.04413    0.02426 =
         0.02970    0.00463    0.00716    0.00890
FE1   4    0.952812    0.460563    0.107483    11.00000    0.01766    0.01937 =
         0.01922   -0.00136    0.00106    0.00014
FE2   4    0.445033    0.527831    0.613209    11.00000    0.01809    0.01622 =
         0.01560   -0.00002    0.00002   -0.00050
BR3   3    0.838321    0.158048    0.603666    11.00000    0.07342    0.02844 =
         0.02247    0.00036    0.00622    0.01843
C23   1    0.690301    0.470542    0.708166    11.00000    0.02540    0.01451 =
         0.01768    0.00264    0.00199   -0.00164
N14   5    0.263176    0.618027    0.594400    11.00000    0.02644    0.01548 =
         0.02508   -0.00181    0.00566   -0.00422
N15   5    0.401249    0.446090    0.527821    11.00000    0.02097    0.02037 =
         0.03190    0.00588   -0.00669   -0.00193
N16   5    0.578067    0.618558    0.560736    11.00000    0.02051    0.01585 =
         0.02419   -0.00034    0.00181    0.00172
N4    5    1.141676    0.557366    0.148242    11.00000    0.01758    0.03336 =
         0.02071   -0.00573   -0.00089    0.00498
C9    1    1.153399    0.419170    0.235771    11.00000    0.02449    0.02961 =
         0.02664    0.00164   -0.00647    0.00812
AFIX  23
H9A   2    1.213818    0.358930    0.218959    11.00000   -1.20000
H9B   2    1.165964    0.420382    0.287340    11.00000   -1.20000
AFIX   0
N2    5    0.772615    0.542336    0.158671    11.00000    0.05086    0.02315 =
         0.01813    0.00284    0.00830    0.00152
PART 2
AFIX  13
H2    2    0.794783    0.620493    0.162981    11.00000   -1.20000
AFIX   0

PART 0
N17   5    0.738588    0.673501    0.467408    11.00000    0.01666    0.03116 =
         0.02349    0.01005    0.00333   -0.01339
N12   5    0.488578    0.605700    0.704935    11.00000    0.01968    0.01579 =
         0.02866    0.00412    0.00087    0.00142
AFIX  13
H12A  2    0.486135    0.684430    0.696024    11.00000   -1.20000
AFIX   0

N9    5    0.850771    0.587894   -0.107533    11.00000    0.04316    0.04393 =
         0.02830    0.00077   -0.02610   -0.00636
C2    1    0.626620    0.195788    0.065123    11.00000    0.02495    0.02552 =
         0.02069   -0.00016   -0.00090    0.00158
C15   1    0.896990    0.570641   -0.043293    11.00000    0.02178    0.02199 =
         0.03181   -0.01391   -0.00291    0.00161
C21   1    0.855035    0.316827    0.710312    11.00000    0.02153    0.02945 =
         0.02393    0.01988    0.00675   -0.00076
AFIX  43
H21   2    0.936160    0.276186    0.731373    11.00000   -1.20000
AFIX   0
N20   5    0.498407    0.342073    0.315666    11.00000    0.04426    0.03271 =
         0.02364    0.00042   -0.00040    0.00553

C3    1    0.489382    0.243045    0.077348    11.00000    0.02209    0.02176 =
         0.02721    0.00657   -0.00285    0.00668
AFIX  43
H3    2    0.397932    0.203180    0.073721    11.00000   -1.20000
AFIX   0

C19   1    0.660424    0.344980    0.618026    11.00000    0.02153    0.02945 =
         0.02393    0.01988    0.00675   -0.00076
AFIX  43
H19   2    0.609496    0.321144    0.575885    11.00000   -1.20000
AFIX   0
C34   1    0.686503    0.687638    0.403912    11.00000    0.02629    0.01074 =
         0.03303   -0.00022    0.00059   -0.00143
C25   1    0.367230    0.578266    0.750577    11.00000    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H25A  2    0.278389    0.624500    0.739210    11.00000   -1.20000
H25B  2    0.402234    0.591645    0.799751    11.00000   -1.20000
AFIX   0

C16   1    0.944350    0.625910   -0.153458    11.00000    0.03338    0.02021 =
         0.02364   -0.00141    0.00725   -0.00210
C28   1    0.129850    0.574159    0.610421    11.00000    0.00492    0.02560 =
         0.03318   -0.00709    0.00224   -0.00127
N11   5    0.616620    0.435699    0.647340    11.00000    0.02474    0.01639 =
         0.01415   -0.00260    0.00389   -0.00505
C32   1    0.259287    0.721277    0.572231    11.00000    0.01375    0.03609 =
         0.02038   -0.00271   -0.00032   -0.00551
AFIX  43
H32   2    0.350408    0.753275    0.558891    11.00000   -1.20000
AFIX   0
C33   1    0.647113    0.644780    0.515780    11.00000    0.01579    0.01309 =
         0.03008   -0.00643   -0.00044    0.00149
N13   5    0.298652    0.441413    0.666921    11.00000    0.02358    0.01456 =
         0.02609    0.00047    0.00506   -0.00023
AFIX  13
H13   2    0.320986    0.364053    0.659520    11.00000   -1.20000
AFIX   0
C26   1    0.322041    0.463878    0.742095    11.00000    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H26A  2    0.402321    0.416936    0.763265    11.00000   -1.20000
H26B  2    0.227564    0.450281    0.765646    11.00000   -1.20000
AFIX   0
C22   1    0.807016    0.410674    0.740266    11.00000    0.00668    0.03120 =
         0.02031   -0.00471   -0.00371    0.00066
AFIX  43
H22   2    0.854441    0.434339    0.783236    11.00000   -1.20000
AFIX   0

C5    1    0.623598    0.404418    0.098054    11.00000    0.03292    0.00914 =
         0.04510   -0.00540    0.00985    0.00923
C27   1    0.145527    0.463756    0.634655    11.00000    0.02839    0.01752 =
         0.05096   -0.00017    0.01083   -0.00520
AFIX  23
H27A  2    0.124831    0.414829    0.594700    11.00000   -1.20000
H27B  2    0.069489    0.449517    0.669188    11.00000   -1.20000
AFIX   0

N1    5    0.755427    0.359203    0.085317    11.00000    0.01628    0.01728 =
         0.02117    0.00345    0.00641    0.00407
N5    5    0.915072    0.550161    0.015638    11.00000    0.03462    0.03471 =
         0.02649   -0.00582   -0.00218    0.00442
C31   1    0.129097    0.781182    0.568333    11.00000    0.02752    0.02328 =
         0.01114   -0.00529    0.00736    0.01009
C20   1    0.779712    0.284568    0.648212    11.00000    0.03368    0.01554 =
         0.02937    0.00306    0.01928   -0.00783
N3    5    0.994256    0.402352    0.214419    11.00000    0.01435    0.04064 =
         0.02614    0.01289    0.00592    0.00538
PART 1
AFIX  13
H3A   2    1.000577    0.324437    0.203413    11.00000   -1.20000
AFIX   0

PART 0
N18   5    0.650336    0.702755    0.345676    11.00000    0.04564    0.03637 =
         0.02987    0.00301   -0.00057   -0.00019
C35   1    0.374453    0.420149    0.470941    11.00000    0.01579    0.01309 =
         0.03008   -0.00643   -0.00044    0.00149
N19   5    0.330983    0.389378    0.407110    11.00000    0.01821    0.03303 =
         0.03446   -0.00974   -0.00734    0.01054

C4    1    0.489780    0.348751    0.094777    11.00000    0.01301    0.03138 =
         0.05795    0.00431    0.01295   -0.00279
AFIX  43
H4    2    0.398132    0.383559    0.104570    11.00000   -1.20000
AFIX   0
N6    5    1.088047    0.348223    0.060568    11.00000    0.01903    0.03343 =
         0.02279    0.00100    0.00753   -0.00353
C17   1    1.148382    0.332591    0.009191    11.00000    0.01219    0.02749 =
         0.02690   -0.00724   -0.00627   -0.00580
N10   5    1.006990    0.657386   -0.198245    11.00000    0.03525    0.03490 =
         0.02906   -0.00556   -0.00225    0.00028
C10   1    1.213341    0.525478    0.206421    11.00000    0.01334    0.02985 =
         0.01891    0.00912    0.00673    0.00839
C1    1    0.759649    0.255750    0.069053    11.00000    0.03634    0.00856 =
         0.01169    0.00011    0.00936   -0.00242
AFIX  43
H1    2    0.853216    0.222873    0.060141    11.00000   -1.20000
AFIX   0
N7    5    1.229910    0.312411   -0.042273    11.00000    0.02284    0.04090 =
         0.03957    0.00334    0.01188   -0.00348

C29   1   -0.002736    0.632055    0.607086    11.00000    0.02526    0.03112 =
         0.04317    0.00319    0.00127   -0.01500
AFIX  43
H29   2   -0.094126    0.598834    0.618962    11.00000   -1.20000
AFIX   0
C30   1   -0.004186    0.738450    0.586550    11.00000    0.02251    0.03937 =
         0.02365   -0.00352    0.00864    0.01156
AFIX  43
H30   2   -0.094404    0.779675    0.585269    11.00000   -1.20000
AFIX   0
C24   1    0.638894    0.576235    0.733290    11.00000    0.03208    0.02798 =
         0.02433   -0.01328   -0.00125    0.00297
AFIX  23
H24A  2    0.639025    0.574610    0.784826    11.00000   -1.20000
H24B  2    0.711813    0.631696    0.720355    11.00000   -1.20000
AFIX   0
C36   1    0.424939    0.367726    0.361750    11.00000    0.02629    0.01074 =
         0.03303   -0.00022    0.00059   -0.00143

C6    1    0.633959    0.524845    0.117117    11.00000    0.01978    0.03131 =
         0.09256   -0.00147    0.00652    0.00699
AFIX  23
H6A   2    0.632867    0.568572    0.074135    11.00000   -1.20000
H6B   2    0.546350    0.545847    0.143685    11.00000   -1.20000
AFIX   0
C14   1    1.193558    0.649854    0.119520    11.00000    0.03096    0.01894 =
         0.01567    0.01212    0.00416    0.00851
AFIX  43
H14   2    1.145712    0.675433    0.077125    11.00000   -1.20000
AFIX   0
C12   1    1.382341    0.671357    0.210660    11.00000    0.02704    0.02473 =
         0.02255    0.00199    0.00089    0.00430
AFIX  43
H12   2    1.463408    0.711730    0.232016    11.00000   -1.20000
AFIX   0
C11   1    1.335415    0.578088    0.240267    11.00000    0.02383    0.01766 =
         0.03272   -0.01192   -0.01214    0.01233
AFIX  43
H11   2    1.384103    0.550717    0.281980    11.00000   -1.20000
AFIX   0
C13   1    1.309054    0.704719    0.149409    11.00000    0.03326    0.02822 =
         0.01780   -0.00018    0.00245   -0.00389
BR2   3    1.375303    0.832501    0.106883    11.00000    0.05264    0.03050 =
         0.02458   -0.00002    0.00828   -0.00755
C18   1    1.166140    0.296629   -0.106480    11.00000    0.03338    0.02021 =
         0.02364   -0.00141    0.00725   -0.00210
N8    5    1.127841    0.281311   -0.162673    11.00000    0.04141    0.03253 =
         0.02504    0.01053    0.00138   -0.00549
PART 2
C8A   1    0.904901    0.476470    0.260714    10.68979    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H8AA  2    0.898551    0.443781    0.307379    10.68979   -1.20000
H8AB  2    0.958415    0.545639    0.266649    10.68979   -1.20000
AFIX   0
C7A   1    0.747407    0.495302    0.228383    10.68979    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H7AA  2    0.690485    0.427353    0.223484    10.68979   -1.20000
H7AB  2    0.690809    0.545410    0.256985    10.68979   -1.20000
AFIX   0
PART 0
PART 1
C8B   1    0.857825    0.398817    0.251648    10.31021    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H8BA  2    0.877505    0.386809    0.302341    10.31021   -1.20000
H8BB  2    0.783228    0.346340    0.231936    10.31021   -1.20000
AFIX   0
C7B   1    0.815331    0.512832    0.234045    10.31021    0.02745    0.03174 =
         0.02324    0.00141    0.01471   -0.00156
AFIX  23
H7BA  2    0.901523    0.558714    0.250284    10.31021   -1.20000
H7BB  2    0.729082    0.532268    0.261947    10.31021   -1.20000
AFIX   0
HKLF 4

REM  d170106b_0m in P21 #4
REM R1 =  0.0572 for    5271 Fo > 4sig(Fo)  and  0.0926 for all    7464 data
REM    524 parameters refined using      7 restraints

END

WGHT      0.0316      0.7045

REM Highest difference peak  0.578,  deepest hole -0.718,  1-sigma level  0.126
Q1    1   0.9264  0.1585  0.6360  11.00000  0.05    0.58
Q2    1   0.4754  0.0420  0.0388  11.00000  0.05    0.55
Q3    1   1.3956  0.8567  0.1023  11.00000  0.05    0.54
Q4    1   0.4758  0.1618  0.0164  11.00000  0.05    0.54
Q5    1   0.3353  0.2141  0.1357  11.00000  0.05    0.52
Q6    1   0.5786  0.3817  0.1320  11.00000  0.05    0.47
Q7    1   1.2773  0.8366  0.0813  11.00000  0.05    0.47
Q8    1   0.4576  0.6445  0.0690  11.00000  0.05    0.46
Q9    1   0.6872  0.2257  0.0000  11.00000  0.05    0.45
Q10   1   1.3221  0.7393  0.0587  11.00000  0.05    0.45
Q11   1  -0.0307  0.9241  0.5221  11.00000  0.05    0.45
Q12   1   0.7241  0.6827  0.4239  11.00000  0.05    0.44
Q13   1   0.0680  0.8846  0.5888  11.00000  0.05    0.44
Q14   1   0.7820  0.5454  0.6765  11.00000  0.05    0.44
Q15   1   0.0869  0.3375  0.5729  11.00000  0.05    0.44
Q16   1   0.5257  0.3807  0.4014  11.00000  0.05    0.44
Q17   1   0.8901  0.6583  0.4994  11.00000  0.05    0.44
Q18   1   1.0533  0.5402  0.1310  11.00000  0.05    0.43
Q19   1   0.8303  0.0551  0.0512  11.00000  0.05    0.43
Q20   1   0.6726  0.1485  0.6059  11.00000  0.05    0.43
;
_shelx_res_checksum              51217
_shelx_hkl_file                  
;
   6 -11   0  206.15 260.936   1
   4 -10   0 999.286 240.286   1
   5 -10   0 760.664 245.224   1
   6 -10   0 381.802 248.479   1
   1  -9   0 672.635 111.249   1
   2  -9   0 345.913 103.718   1
   3  -9   0 122.642 183.444   1
   4  -9   0 711.341 154.304   1
   5  -9   0 3118.79 294.679   1
   6  -9   0 296.713 226.561   1
   7  -9   0 1144.17 262.091   1
   0  -8   017551.50 279.924   1
   1  -8   0 194.802 87.8976   1
   2  -8   0 1677.17 214.372   1
   3  -8   0 5310.04 151.787   1
   4  -8   010893.50 628.897   1
   5  -8   0 929.273 207.247   1
   6  -8   0 1083.07  236.86   1
   7  -8   0 1009.34 249.254   1
   1  -7   0 4053.99  156.48   1
   2  -7   016623.70 225.805   1
   3  -7   011154.80 229.193   1
   4  -7   0 3138.11 259.945   1
   5  -7   0 443.785 107.057   1
   6  -7   0 2820.97 401.468   1
   7  -7   0 1431.34 146.955   1
   8  -7   0 595.969  236.75   1
   0  -6   0 919.352 110.562   1
   1  -6   017116.70 299.301   1
   2  -6   0 48.6841   47.21   1
   3  -6   0 1876.03 74.8012   1
   4  -6   0 844.641 81.2563   1
   5  -6   0 749.945 140.445   1
   6  -6   0  98.793  189.08   1
   7  -6   0 1032.83 237.577   1
   8  -6   0 350.003 229.396   1
   1  -5   0  425.33 50.3211   1
   2  -5   0 4807.35  94.545   1
   3  -5   0 3523.32 84.9529   1
   4  -5   0 3915.69 104.709   1
   5  -5   0 1880.67 127.463   1
   6  -5   0 1644.23 139.534   1
   7  -5   0 733.145 143.434   1
   8  -5   0 4.71932 190.793   1
   9  -5   0 662.527 279.053   1
   0  -4   0 5956.53 130.189   1
   1  -4   016873.20 415.854   1
   2  -4   0 512.468 41.5791   1
   3  -4   0 1093.16 60.7268   1
   4  -4   0 2432.61 105.533   1
   5  -4   0  350.66 85.5142   1
   6  -4   0 1882.05 123.429   1
   7  -4   0 2897.73 357.618   1
   8  -4   0 1124.85 242.342   1
   9  -4   0 1788.90 259.041   1
  10  -4   0 89.3218 313.632   1
   1  -3   0 4341.87  61.892   1
   2  -3   041208.10 628.103   1
   3  -3   0 4061.72 122.518   1
   4  -3   0 214.573 59.5362   1
   5  -3   0 1838.86 104.276   1
   6  -3   0 65.5466 92.4451   1
   7  -3   0 1461.29 137.281   1
   8  -3   0 1241.60 173.181   1
   9  -3   0 1653.01 226.267   1
  10  -3   0 56.1104 305.278   1
   0  -2   018584.90 127.966   1
   1  -2   0 339.505 24.9352   1
   2  -2   0 2314.74 67.6981   1
   3  -2   0 809.278 55.3738   1
   4  -2   0 3731.46 176.933   1
   5  -2   0 32.2793 64.1069   1
   6  -2   0 136.461 89.9316   1
   7  -2   0 100.991  180.31   1
   8  -2   0 964.755 166.393   1
   9  -2   0 363.988 291.842   1
  10  -2   0 817.853 339.268   1
   1  -1   018078.20 294.786   1
   2  -1   011898.70  694.98   1
   3  -1   0 917.919 61.4017   1
   4  -1   0 6385.63 141.229   1
   5  -1   0 3763.70 291.991   1
   6  -1   0 2053.89 232.384   1
   7  -1   0 390.808 114.122   1
   8  -1   0 1359.42 184.892   1
   9  -1   0 1148.40 189.852   1
  10  -1   0 148.371 321.032   1
  11  -1   0 47.1036 362.836   1
   2   0   0 2638.78 61.4143   1
   3   0   0 106.558 50.1702   1
   4   0   029660.70 1764.93   1
   5   0   0 1854.40 96.1194   1
   6   0   0 4750.91 152.469   1
   7   0   0 142.553 108.582   1
   8   0   0 2492.19 383.386   1
   9   0   0 121.781 321.647   1
  10   0   0 2255.70  377.46   1
  11   0   0 372.348 372.348   1
   2   1   011696.00 582.689   1
   3   1   0 1016.04 72.9136   1
   4   1   0 5947.53 156.519   1
   5   1   0 3643.30 169.597   1
   6   1   0 2246.73 121.107   1
   7   1   0 376.411 176.675   1
   8   1   0 1128.62 145.674   1
   9   1   0 563.761 286.088   1
  10   1   0 47.3863 342.421   1
  11   1   0 371.369 371.369   1
   0   2   015282.10 884.178   1
   1   2   0  376.29 30.5709   1
   2   2   0 2422.43 128.444   1
   3   2   0 1060.34 70.3302   1
   4   2   0 3753.68 187.878   1
   5   2   0 8.60372 65.2294   1
   6   2   0  107.87 84.1036   1
   7   2   0 28.3571 128.949   1
   8   2   0 866.602 143.587   1
   9   2   0 360.161  201.49   1
  10   2   0 1390.05 249.968   1
   1   3   0 4540.99 84.7635   1
   2   3   041582.50 543.632   1
   3   3   0 3993.55 135.873   1
   4   3   0 153.923 58.7281   1
   5   3   0 1589.97 89.7122   1
   6   3   0 258.153 87.0408   1
   7   3   0 1171.01 118.634   1
   8   3   0 1192.93 186.999   1
   9   3   0 1871.96  734.98   1
  10   3   0 135.874 234.713   1
   0   4   0 5634.55 84.6366   1
   1   4   018157.50 112.429   1
   2   4   0  606.18 46.6769   1
   3   4   0 511.719 54.5202   1
   4   4   0 2365.34 127.347   1
   5   4   0 580.556 106.519   1
   6   4   0 2012.54 120.443   1
   7   4   0 2978.17 206.463   1
   8   4   0 1577.43  255.44   1
   9   4   0 1770.67 246.449   1
  10   4   0 282.056 569.166   1
   1   5   0 516.624 32.5382   1
   2   5   0 5253.09  76.982   1
   3   5   0 3663.76 228.486   1
   4   5   0 4574.46 117.217   1
   5   5   0 1875.64 110.297   1
   6   5   0 1820.47 132.741   1
   7   5   0 331.175  267.20   1
   8   5   0 120.923 296.675   1
   9   5   0 161.086 230.627   1
  10   5   0 735.263 280.272   1
   0   6   0 839.469 51.1095   1
   1   6   017311.60 104.256   1
   2   6   0 17.4343 64.5049   1
   3   6   0 2125.22 76.9526   1
   4   6   0 1025.12 77.7086   1
   5   6   0 645.563 88.9746   1
   6   6   0 110.643  107.91   1
   7   6   0 827.846 125.033   1
   8   6   0 539.041 402.786   1
   9   6   0 1700.56 260.548   1
  10   6   0 78.9428 336.697   1
   1   7   0 4343.82 69.4357   1
   2   7   017418.90 111.168   1
   3   7   011172.00 171.997   1
   4   7   0 3016.29 244.542   1
   5   7   0 614.611 185.593   1
   6   7   0 2929.28  149.74   1
   7   7   0 1795.35 338.656   1
   8   7   0 403.111 361.891   1
   9   7   0 188.074 247.063   1
   0   8   017235.90 136.889   1
   1   8   0 380.794 43.9595   1
   2   8   0 1883.64  67.235   1
   3   8   0 5455.88 159.009   1
   4   8   012198.90 376.281   1
   5   8   0 699.333 121.248   1
   6   8   0 1413.01 141.687   1
   7   8   0 883.118 247.352   1
   8   8   0 870.227 486.768   1
   9   8   0 1309.44  374.14   1
   1   9   0 588.407 40.2674   1
   2   9   0 575.718 52.8945   1
   3   9   0 28.1383 134.852   1
   4   9   0 574.575 123.718   1
   5   9   0 2722.38 169.184   1
   6   9   0  386.61 131.426   1
   7   9   0 931.861 169.021   1
   8   9   0  26.597 266.697   1
   9   9   0  181.86 386.964   1
   0  10   014707.10 161.196   1
   1  10   0 2284.18 60.9776   1
   2  10   0 84.3615 62.8204   1
   3  10   0 585.003 122.562   1
   4  10   0 1093.34 145.403   1
   5  10   0 895.583 130.791   1
   6  10   0 536.658 169.847   1
   7  10   0  721.58 157.541   1
   8  10   0 172.352 361.057   1
   1  11   0 4122.94 115.412   1
   2  11   0 2040.50 229.689   1
   3  11   0 128.917 104.541   1
   4  11   0 785.063 125.574   1
   5  11   0 7096.84  244.77   1
   6  11   0 700.646 147.208   1
   7  11   0 157.112 157.112   1
   0  12   0 71.4541 112.114   1
   1  12   0 937.953 90.1562   1
   2  12   0 451.921 165.045   1
   3  12   0 2104.35 175.303   1
   4  12   0 1821.41 217.402   1
   5  12   0 3.49182 118.066   1
   6  12   0 586.836 213.434   1
   1  13   0  511.43 84.8724   1
   2  13   0 1489.90 126.264   1
   3  13   0 753.776 169.162   1
   4  13   0 16.4125 193.659   1
   5  13   0 576.094 132.254   1
   6  13   0 167.052 231.136   1
   0  14   0 391.224 73.1435   1
   1  14   0 764.897 189.187   1
   2  14   0 564.159 221.728   1
   3  14   0 1919.77 147.275   1
   4  14   0 845.046 149.438   1
   1  15   0 157.711 320.671   1
   2  15   0 719.996 162.182   1
   3  15   0 363.638 215.177   1
   6 -12   1 1235.27 301.444   1
   4 -11   1 265.303  247.44   1
   5 -11   1 2908.71 327.719   1
   6 -11   1 122.863 261.839   1
   7 -11   1 124.625 280.519   1
  -7 -10   1 2256.04 346.974   1
  -6 -10   1 1909.40 270.516   1
   3 -10   1 2590.32 289.257   1
   4 -10   1 1066.03 252.947   1
   5 -10   1 163.024 244.605   1
   6 -10   1 334.152 287.468   1
   7 -10   1 1187.67 281.289   1
  -7  -9   1 227.523 227.523   1
  -6  -9   1 205.144 205.144   1
  -5  -9   1 252.831 206.483   1
  -4  -9   1 2269.62 257.593   1
   0  -9   1 814.451 114.892   1
   1  -9   1 3668.31 169.481   1
   2  -9   1 378.649 121.994   1
   3  -9   1 5692.19 182.754   1
   4  -9   1 1168.21 151.482   1
   5  -9   1 1214.65  239.59   1
   6  -9   1 422.662 240.453   1
   7  -9   1 243.142 243.142   1
  -7  -8   1 1949.76 258.287   1
  -6  -8   1 523.747 210.845   1
  -5  -8   1 830.269 205.328   1
  -4  -8   1 1212.76 188.567   1
  -3  -8   1 3374.55 253.147   1
  -2  -8   1 1666.76 157.707   1
  -1  -8   1 1660.16 152.396   1
   0  -8   1 8052.19 184.787   1
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   8  -7   3 335.718 335.718   1
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   4  -1   3 2249.26  155.10   1
   5  -1   3 2922.91 246.884   1
   6  -1   3  855.34 175.682   1
   7  -1   3 323.187 160.145   1
   8  -1   3 375.656 191.835   1
   9  -1   3 417.122 500.876   1
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  -9   0   3 286.943 222.613   1
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  -6   0   3 163.105 116.812   1
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  -4   0   3 109.537 44.4585   1
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   0   0   3 46.9296 25.7827   1
   1   0   3 231.011 18.8612   1
   2   0   3 3.16342 49.4545   1
   3   0   3 149.844  55.131   1
   4   0   3 555.279 77.0091   1
   5   0   3 236.264 78.5531   1
   6   0   3 47.4349 105.068   1
   7   0   3 123.981 155.322   1
   8   0   3 774.378 368.366   1
   9   0   3 3168.99 583.877   1
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  -9   1   3 3714.09 279.773   1
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  -6   1   3 1591.98 93.1702   1
  -5   1   3 1202.16 74.2979   1
  -4   1   3 912.673 57.8465   1
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   0   1   3 818.741   41.51   1
   1   1   339466.90 985.115   1
   2   1   3 1096.00 90.8505   1
   3   1   3 624.328 61.4855   1
   4   1   3 2337.31 145.768   1
   5   1   3 2752.48 187.667   1
   6   1   3 982.648 105.137   1
   7   1   3 184.049 135.525   1
   8   1   3 195.121 277.635   1
   9   1   3 112.788 215.108   1
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  -9   2   3 179.205 180.001   1
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  -6   2   3 1078.99 87.9664   1
  -5   2   3 95.4587 68.6171   1
  -4   2   315470.80 354.434   1
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   0   2   3 2082.53 56.2094   1
   1   2   3 25.4029 32.7357   1
   2   2   331476.90 898.182   1
   3   2   323055.20 947.774   1
   4   2   3 1031.98  77.807   1
   5   2   3 1006.96 91.1908   1
   6   2   3 2083.06 122.529   1
   7   2   3 1984.07 300.581   1
   8   2   3 241.943 198.277   1
   9   2   3 682.447 224.907   1
  10   2   3 226.476 239.662   1
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  -9   3   3 1338.04 225.467   1
  -8   3   3 2091.38  483.20   1
  -7   3   3 2983.46 182.474   1
  -6   3   3 1349.01 88.9423   1
  -5   3   3 297.548 62.0011   1
  -4   3   3 2817.35 236.891   1
  -3   3   311303.80 423.841   1
  -2   3   321337.00 121.552   1
  -1   3   3 182.037 33.0891   1
   0   3   314698.50 253.193   1
   1   3   3 184.569 37.3597   1
   2   3   313025.50 386.239   1
   3   3   310935.40 276.335   1
   4   3   3 1338.85 84.7065   1
   5   3   3 1115.30 94.4701   1
   6   3   3 1368.20 164.486   1
   7   3   3 53.7931 167.284   1
   8   3   3 291.018 291.018   1
   9   3   3 16.6598 221.113   1
  10   3   3  131.36 414.796   1
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  -9   4   3 101.688 190.084   1
  -8   4   3 1514.83 218.249   1
  -7   4   3 1001.21 101.793   1
  -6   4   3 785.329 83.8102   1
  -5   4   3  417.83 69.9294   1
  -4   4   3 511.161 55.7116   1
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  -2   4   3 4239.33  70.568   1
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   0   4   3 9256.48 109.921   1
   1   4   3 3701.82 179.063   1
   2   4   3  629.63 49.5051   1
   3   4   312216.30 195.906   1
   4   4   3 3226.82 123.186   1
   5   4   3 194.514 84.9431   1
   6   4   3 481.848 146.769   1
   7   4   3 1265.75 300.747   1
   8   4   3 643.394 210.498   1
   9   4   3 789.996 530.108   1
  10   4   3 368.217  263.58   1
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  -9   5   3 121.791 323.948   1
  -8   5   3 755.315 197.154   1
  -7   5   3 950.616 102.198   1
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  -5   5   3 2277.52 302.281   1
  -4   5   3 5903.63 167.156   1
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  -2   5   315976.00 134.661   1
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   0   5   343873.80 570.493   1
   1   5   3 2797.91 79.5668   1
   2   5   312934.10  167.06   1
   3   5   3 512.165 64.0445   1
   4   5   3 927.448 69.7134   1
   5   5   3 837.341 96.5247   1
   6   5   3 804.982 117.805   1
   7   5   3 173.631 222.893   1
   8   5   3 169.563 218.367   1
   9   5   3 384.002 243.069   1
  10   5   3 350.221 348.341   1
  -9   6   3 542.453 224.471   1
  -8   6   3 982.648 410.535   1
  -7   6   3 1195.17 149.021   1
  -6   6   3 1156.32 197.124   1
  -5   6   3 8482.52 295.094   1
  -4   6   3 1668.05 104.158   1
  -3   6   3 2066.05 93.8467   1
  -2   6   320241.00 173.411   1
  -1   6   318795.20 201.035   1
   0   6   3 4244.86 63.0065   1
   1   6   3 3006.56 120.026   1
   2   6   3 2308.65 87.4928   1
   3   6   310572.50 231.014   1
   4   6   3 7177.24  238.37   1
   5   6   3 3091.22 125.155   1
   6   6   3 402.638 136.711   1
   7   6   3 2787.12  226.17   1
   8   6   3 1845.85 264.093   1
   9   6   3 279.686 251.073   1
  10   6   3 560.687 375.566   1
  -9   7   3 309.778 237.502   1
  -8   7   3 1601.29 320.147   1
  -7   7   3 8.37809 205.392   1
  -6   7   3 49.1464 122.995   1
  -5   7   3 872.567 119.475   1
  -4   7   3 387.731 140.531   1
  -3   7   3 1348.01 83.7067   1
  -2   7   3  436.15 76.9145   1
  -1   7   3  67.964 31.0605   1
   0   7   3 590.364 38.1919   1
   1   7   3 830.042 60.4319   1
   2   7   3 8820.16 126.843   1
   3   7   3 320.818 65.8185   1
   4   7   3 2004.99 100.471   1
   5   7   3 668.019 105.907   1
   6   7   3 458.753 101.604   1
   7   7   3 382.387 131.566   1
   8   7   3 421.039 373.772   1
   9   7   3 602.531 258.553   1
  -9   8   3 137.906 307.705   1
  -8   8   3 246.073 225.336   1
  -7   8   3 1894.64 239.867   1
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  -5   8   3 1967.44 153.234   1
  -4   8   3 557.046 103.451   1
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   0   8   3 1.37714 38.3604   1
   1   8   3 590.968 69.9421   1
   2   8   3 4104.10 141.105   1
   3   8   3 7167.38 148.404   1
   4   8   3  430.48 85.8498   1
   5   8   3 833.831 107.548   1
   6   8   3 292.225 122.406   1
   7   8   3 1062.17 154.659   1
   8   8   3 1664.15 301.241   1
   9   8   3 2.70463 367.654   1
  -9   9   3 254.597 354.198   1
  -8   9   3 1164.50 255.885   1
  -7   9   3 1371.88 242.673   1
  -6   9   3 1347.57  159.64   1
  -5   9   3 543.937 149.811   1
  -4   9   3 3078.07 144.163   1
  -3   9   3 7442.29 176.663   1
  -2   9   3 653.397 68.1897   1
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   0   9   3 1882.13 58.5046   1
   1   9   322500.40 205.038   1
   2   9   3 2522.90 154.164   1
   3   9   3 3953.01 148.113   1
   4   9   3 4337.15  158.40   1
   5   9   3 1713.56 230.018   1
   6   9   3 182.656 166.745   1
   7   9   3 1617.95 197.301   1
   8   9   3 537.934 279.403   1
  -8  10   3 151.388 336.295   1
  -7  10   3 84.6198 139.416   1
  -6  10   3 1713.52 134.738   1
  -5  10   3 1166.78 130.108   1
  -4  10   3 7402.43  358.40   1
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   0  10   3 1094.30  56.523   1
   1  10   3 563.427 74.9972   1
   2  10   3 4471.28 130.592   1
   3  10   3  221.72 89.5098   1
   4  10   3 74.4281 214.261   1
   5  10   3 588.319 217.294   1
   6  10   3 2272.66 230.597   1
   7  10   3 240.845 146.627   1
   8  10   3 351.233 351.233   1
  -7  11   3 364.894 219.505   1
  -6  11   3 1525.20 184.208   1
  -5  11   3 812.391  119.44   1
  -4  11   3 231.679 108.355   1
  -3  11   3  959.35 118.719   1
  -2  11   3 1282.35 158.961   1
  -1  11   3 579.047 71.1865   1
   0  11   3 2216.95 66.4859   1
   1  11   3 2785.16 115.406   1
   2  11   3  384.91 78.9925   1
   3  11   3  164.35 90.0277   1
   4  11   3 1078.32 183.312   1
   5  11   3 1025.02 141.309   1
   6  11   3 63.3109 142.494   1
   7  11   3 163.398 389.782   1
  -6  12   3 452.208 157.842   1
  -5  12   3 73.3574 172.659   1
  -4  12   3 3145.47 197.786   1
  -3  12   3 515.241 157.459   1
  -2  12   3 345.127 95.0144   1
  -1  12   3 5185.15 227.477   1
   0  12   3 965.672 82.6234   1
   1  12   3 162.457 85.5888   1
   2  12   3 1819.76 168.779   1
   3  12   3 2152.84 298.114   1
   4  12   3 278.629 197.684   1
   5  12   3 43.6014 135.918   1
   6  12   3 1117.82 188.712   1
  -6  13   3 1121.79 376.345   1
  -5  13   3 1496.10 146.333   1
  -4  13   3 744.044 130.844   1
  -3  13   3 1610.65  138.73   1
  -2  13   3 2594.56 408.709   1
  -1  13   3 146.952  96.369   1
   0  13   3 1660.72 107.554   1
   1  13   3 50.0137 42.0315   1
   2  13   3 90.3631 113.602   1
   3  13   3 1903.16 144.087   1
   4  13   3 1481.45 200.742   1
   5  13   3 209.995 207.887   1
  -4  14   3 540.634 213.776   1
  -3  14   3 1046.60 164.299   1
  -2  14   3 407.977 218.795   1
  -1  14   3 283.799  147.11   1
   0  14   3  226.67 169.623   1
   1  14   3 98.6751 69.0163   1
   2  14   3 402.212 141.042   1
   3  14   3 1.29104 182.226   1
   4  14   3 444.379 267.144   1
  -2  15   3 172.268 151.652   1
  -1  15   3 321.777 347.584   1
   0  15   3 869.052 340.928   1
   1  15   3 970.989 96.3503   1
   2  15   3  194.47  84.303   1
   4 -13   4 144.886 279.972   1
   5 -13   4 520.531 300.011   1
   3 -12   4 2522.26 330.234   1
   4 -12   4 231.852 275.354   1
   5 -12   4 1572.89 309.503   1
   6 -12   4  703.74  301.34   1
   2 -11   4 1445.61 277.129   1
   3 -11   4 461.669 258.519   1
   4 -11   4 1776.88 300.534   1
   5 -11   4 2236.79 313.204   1
   6 -11   4 149.919 287.455   1
   7 -11   4 379.795 292.688   1
   1 -10   4 2286.47 133.415   1
   2 -10   4 1143.43 95.3223   1
   3 -10   4 4493.58 147.941   1
   4 -10   4 37.3592 80.4845   1
   5 -10   4 1478.25 286.154   1
   6 -10   4 596.242 280.074   1
   7 -10   4 136.856  280.74   1
   8 -10   4 354.811  311.04   1
   0  -9   4 7299.22 207.999   1
   1  -9   4 4615.73 149.019   1
   2  -9   4 1283.07 89.4348   1
   3  -9   4 72.4177 150.532   1
   4  -9   4 6668.21 244.816   1
   5  -9   4 344.764 80.3046   1
   6  -9   4 420.013 215.237   1
   7  -9   4 124.924 263.573   1
   8  -9   4 335.571 282.408   1
  -5  -8   4 1369.18 77.4817   1
   0  -8   4 835.677 108.808   1
   1  -8   4 2530.59  95.088   1
   2  -8   4 2672.29 102.326   1
   3  -8   4 4337.69 158.211   1
   4  -8   4 656.249 71.6992   1
   5  -8   4 1399.37 125.544   1
   6  -8   4 1204.12 170.722   1
   7  -8   4 1378.80 190.221   1
   8  -8   4 773.459 293.013   1
  -4  -7   4 2475.00 87.0762   1
  -2  -7   4  432.36 93.3034   1
  -1  -7   4 1067.35  130.28   1
   0  -7   4 8833.13 141.259   1
   1  -7   4 5320.47 87.9439   1
   2  -7   4 1337.13 73.0469   1
   3  -7   4 8518.97 210.357   1
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   5  -7   5 265.813 142.223   1
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   5  -3   8 2538.81 364.911   1
   6  -3   8 2524.67 370.086   1
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   2  -2   8 353.678 71.6039   1
   3  -2   8 3982.29 299.748   1
   4  -2   8  935.77 148.879   1
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   3   7  15 57.7755 193.985   1
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   1   8  15  136.07 185.999   1
   2   8  15 2109.05 229.596   1
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   1   8  19 1113.17 206.757   1
   2   8  19 888.907 232.309   1
   3   8  19 227.326 389.628   1
   0   9  19 830.214 332.639   1
   1   9  19 1382.88 343.883   1
  -2  -8  20 2802.55 379.551   1
  -1  -8  20 35.3799 338.721   1
   0  -8  20 739.397 336.903   1
  -4  -7  20 698.399 313.029   1
  -3  -7  20  526.87 325.002   1
  -2  -7  20 196.063  318.20   1
  -1  -7  20 2860.64 429.187   1
   0  -7  20 824.751  264.59   1
   1  -7  20 679.753 245.828   1
  -4  -6  20 1478.78 330.767   1
  -3  -6  20 1469.57 248.511   1
  -2  -6  20 66.5337 458.198   1
  -1  -6  20 435.678 233.627   1
   0  -6  20  576.90 241.143   1
   1  -6  20 1909.53 273.318   1
   2  -6  20 304.197 305.972   1
  -4  -5  20 1493.95 368.435   1
  -3  -5  20 1091.97 290.009   1
  -2  -5  20 655.721 705.553   1
  -1  -5  20 211.901 225.891   1
   0  -5  20 674.386 232.008   1
   1  -5  20 89.9968 225.104   1
   2  -5  20 211.023 352.877   1
   3  -5  20 2.41157 251.232   1
  -4  -4  20 44.1087 337.295   1
  -3  -4  20 3185.30 281.004   1
  -2  -4  20 119.722 206.343   1
  -1  -4  20 524.296 540.091   1
   0  -4  20 568.961 290.419   1
   1  -4  20 4173.31 331.862   1
   2  -4  20 99.7268 227.662   1
   3  -4  20  838.13 275.219   1
  -4  -3  20 473.961 337.558   1
  -3  -3  20 75.5541 220.201   1
  -2  -3  20 2412.64 242.524   1
  -1  -3  20 3425.59 584.267   1
   0  -3  20 1956.55 185.255   1
   1  -3  20 449.437 237.372   1
   2  -3  20 27.1936 230.013   1
   3  -3  20  230.97 239.011   1
   4  -3  20 87.2987  433.72   1
  -6  -2  20  95.081 316.619   1
  -4  -2  20 302.249 302.249   1
  -3  -2  20 54.6788 188.004   1
  -2  -2  20  643.01 278.203   1
  -1  -2  20 112.851  164.79   1
   0  -2  20 194.295 163.183   1
   1  -2  20 524.712 167.868   1
   2  -2  20 1668.22 374.476   1
   3  -2  20 75.7813 233.853   1
   4  -2  20 805.318 261.637   1
  -6  -1  20 211.569 335.089   1
  -4  -1  20 482.497 317.404   1
  -3  -1  20 84.1857 238.738   1
  -2  -1  20 1132.09 214.782   1
  -1  -1  20 2930.49 197.286   1
   0  -1  20 3313.36 339.356   1
   1  -1  20 551.412 175.834   1
   2  -1  20 688.981 233.146   1
   3  -1  20 553.586  325.38   1
   4  -1  20 147.185 671.149   1
  -6   0  20 1992.69 373.597   1
  -4   0  20 3634.54 398.937   1
  -3   0  20 201.388 184.817   1
  -2   0  20 5897.39 372.503   1
  -1   0  20 14.9753  168.84   1
   0   0  20 5262.31 275.616   1
   1   0  20 93.1329 164.768   1
   2   0  20 3029.41  277.26   1
   3   0  20 168.429 236.267   1
   4   0  20 766.392 652.132   1
  -6   1  20 435.616 357.925   1
  -4   1  20 113.716 302.096   1
  -3   1  20 153.986  167.21   1
  -2   1  20 816.303  204.78   1
  -1   1  20 3120.04 237.778   1
   0   1  20 3407.71 327.868   1
   1   1  20 73.3246 168.763   1
   2   1  20  449.55 227.292   1
   3   1  20 1041.49 249.315   1
   4   1  20 122.655  318.89   1
  -6   2  20 515.582 382.415   1
  -4   2  20 156.846  298.77   1
  -3   2  20 209.592 209.592   1
  -2   2  20 543.751 165.805   1
  -1   2  20 245.581  198.41   1
   0   2  20 251.528 418.637   1
   1   2  20 323.932 178.361   1
   2   2  20 1731.35 626.741   1
   3   2  20  868.86 374.883   1
   4   2  20 431.577  249.41   1
  -6   3  20 415.014 573.639   1
  -4   3  20 875.669 313.992   1
  -3   3  20 149.073 285.776   1
  -2   3  20 2674.59 198.552   1
  -1   3  20 3536.58 297.551   1
   0   3  20 2711.00  205.66   1
   1   3  20 464.949 185.149   1
   2   3  20 585.241 228.117   1
   3   3  20 369.468 236.376   1
   4   3  20 219.792 243.145   1
  -4   4  20 479.428 236.092   1
  -3   4  20 3068.84 273.801   1
  -2   4  20 285.188 237.858   1
  -1   4  20 523.049 224.215   1
   0   4  20 613.973 178.176   1
   1   4  20 4392.98 556.039   1
   2   4  20 111.707 347.935   1
   3   4  20 1120.85 245.059   1
   4   4  20 298.082 337.362   1
  -4   5  20 1051.31 378.387   1
  -3   5  20 772.541 615.956   1
  -2   5  20 275.666 230.792   1
  -1   5  20 1021.60 187.482   1
   0   5  20 165.374 173.867   1
   1   5  20 435.244 185.893   1
   2   5  20 282.903 378.616   1
   3   5  20 85.0477 233.649   1
   4   5  20 212.864  403.60   1
  -4   6  20 427.215 647.398   1
  -3   6  20 970.107 410.634   1
  -2   6  20 559.991 235.444   1
  -1   6  20  723.37 181.998   1
   0   6  20 878.279 188.251   1
   1   6  20 1502.90 427.162   1
   2   6  20 110.126 370.519   1
   3   6  20 375.008 249.016   1
  -2   7  20 345.025 415.924   1
  -1   7  20 3254.29 231.071   1
   0   7  20 575.836 189.503   1
   1   7  20 340.296 309.821   1
   2   7  20 904.291 243.627   1
   3   7  20 37.2243 284.099   1
   0   8  20 686.137 348.238   1
   1   8  20 37.7533 227.236   1
  -2  -7  21 97.3259 331.211   1
  -1  -7  21 3278.09 406.453   1
   0  -7  21 20.1222 335.481   1
  -3  -6  21  340.80 322.292   1
  -2  -6  21 331.721 311.963   1
  -1  -6  21 1098.87 351.079   1
   0  -6  21 933.601 340.408   1
   1  -6  21 153.159 332.872   1
  -3  -5  21 287.402 287.402   1
  -2  -5  21 413.923 542.431   1
  -1  -5  21 627.773 236.625   1
   0  -5  21 710.455 245.839   1
   1  -5  21 711.016 251.947   1
   2  -5  21 564.805 349.366   1
  -4  -4  21 375.387 375.387   1
  -3  -4  21 1436.19 233.789   1
  -2  -4  21 1218.71 239.486   1
  -1  -4  21 1651.26 248.628   1
   0  -4  21 1237.91  329.46   1
   1  -4  21 191.258 241.019   1
   2  -4  21  594.14  292.96   1
   3  -4  21 841.077 459.161   1
  -4  -3  21  316.97 356.096   1
  -3  -3  21 459.688 214.929   1
  -2  -3  21 533.135 219.163   1
  -1  -3  21 1618.19 275.435   1
   0  -3  21 432.356 232.619   1
   1  -3  21 421.179 241.413   1
   2  -3  21 2871.17 330.049   1
   3  -3  21 2722.80 836.431   1
  -4  -2  21 47.0952  338.64   1
  -3  -2  21 566.469 230.207   1
  -2  -2  21 1420.94 225.833   1
  -1  -2  21 1156.40  182.97   1
   0  -2  21 397.725 299.322   1
   1  -2  21 43.5271 220.532   1
   2  -2  21 612.663  240.82   1
   3  -2  21 479.417 253.237   1
  -4  -1  21 2183.68 379.111   1
  -3  -1  21 372.328 244.042   1
  -2  -1  21  482.71 343.967   1
  -1  -1  21  355.37 172.059   1
   0  -1  21 1383.77 190.364   1
   1  -1  21 2357.39 379.052   1
   2  -1  21 1076.99 248.435   1
   3  -1  21 1231.14 332.375   1
  -4   0  21 607.663 338.942   1
  -3   0  21 640.137 326.788   1
  -2   0  21  319.03 377.807   1
  -1   0  21 25.2457 308.132   1
   0   0  21 279.164  178.67   1
   1   0  21 4939.11 275.932   1
   2   0  21 62.3668 266.362   1
   3   0  21 1257.64 429.874   1
  -4   1  21 2074.25 380.302   1
  -3   1  21 283.083 270.323   1
  -2   1  21 355.283  177.87   1
  -1   1  21 58.6551 170.759   1
   0   1  21 1476.88 195.182   1
   1   1  21 2611.42 210.292   1
   2   1  21 1551.48 414.299   1
   3   1  21 530.162 254.326   1
  -4   2  21 73.9809 320.714   1
  -3   2  21 275.349 410.329   1
  -2   2  21 1152.69 181.532   1
  -1   2  21 1059.69 184.972   1
   0   2  21 354.237 179.868   1
   1   2  21 66.0229 196.652   1
   2   2  21 316.848 466.556   1
   3   2  21 481.081 253.184   1
  -4   3  21 592.417 334.075   1
  -3   3  21 313.112 307.944   1
  -2   3  21 343.606 184.372   1
  -1   3  21 1409.52 352.271   1
   0   3  21 276.404 181.593   1
   1   3  21 314.323 316.333   1
   2   3  21 2407.44 274.496   1
   3   3  21 2237.85  278.46   1
  -4   4  21 245.827  429.09   1
  -3   4  21 627.582 248.083   1
  -2   4  21 1348.77 255.101   1
  -1   4  21 1669.56 213.887   1
   0   4  21 2124.08 203.725   1
   1   4  21 468.366 269.728   1
   2   4  21 1330.62 292.271   1
   3   4  21 654.361 255.304   1
  -3   5  21 176.604 267.072   1
  -2   5  21 148.263 288.274   1
  -1   5  21 1106.70 260.854   1
   0   5  21 798.565 192.745   1
   1   5  21 503.354 258.887   1
   2   5  21 362.432 237.637   1
   3   5  21 329.491 302.321   1
  -2   6  21 106.542 396.479   1
  -1   6  21 494.198 202.357   1
   0   6  21 1115.87 333.753   1
   1   6  21 330.469 201.052   1
   2   6  21 762.978 247.523   1
   0   7  21 220.451 220.451   1
   1   7  21 331.264 239.351   1
  -2  -6  22 260.331  329.39   1
  -1  -6  22 567.304  344.35   1
   0  -6  22 1272.81 354.628   1
  -3  -5  22 502.014 366.131   1
  -2  -5  22 115.283 311.695   1
  -1  -5  22  299.01 330.015   1
   0  -5  22 792.088 336.181   1
   1  -5  22 489.191 354.034   1
  -2  -4  22 604.354 310.178   1
  -1  -4  22 1101.40 528.276   1
   0  -4  22 37.1276 302.475   1
   1  -4  22 1152.70 365.885   1
   2  -4  22 580.414 378.374   1
  -3  -3  22 175.088 338.661   1
  -2  -3  22 216.789 227.339   1
  -1  -3  22 1101.54 239.294   1
   0  -3  22 1834.97 367.999   1
   1  -3  22 13.4911  252.74   1
   2  -3  22 454.885 357.135   1
  -4  -2  22 466.257 346.495   1
  -3  -2  22 235.317 341.068   1
  -2  -2  22 196.143 227.821   1
  -1  -2  22 674.286 264.722   1
   0  -2  22 205.889 249.949   1
   1  -2  22 120.083 239.856   1
   2  -2  22 951.964 362.305   1
  -4  -1  22 702.506 358.137   1
  -3  -1  22 1496.50 361.574   1
  -2  -1  22  442.49 182.319   1
  -1  -1  22 727.623 341.455   1
   0  -1  22  330.65 182.044   1
   1  -1  22 1900.16 207.269   1
   2  -1  22 204.101 239.498   1
   3  -1  22  996.50 364.251   1
  -4   0  22 185.885 345.696   1
  -3   0  22 248.071 337.086   1
  -2   0  22 2512.36 291.159   1
  -1   0  22 313.412 182.265   1
   0   0  22 1100.06 227.355   1
   1   0  22 99.7844 187.612   1
   2   0  22 226.175 217.752   1
   3   0  22 253.185 340.409   1
  -4   1  22 592.983  352.04   1
  -3   1  22 1010.75 374.314   1
  -2   1  22 446.996  194.73   1
  -1   1  22 425.553 186.145   1
   0   1  22 350.736 191.875   1
   1   1  22 1824.71 236.617   1
   2   1  22 240.804 240.804   1
   3   1  22 657.171 350.563   1
  -4   2  22 1930.36 371.164   1
  -3   2  22  548.88 270.946   1
  -2   2  22 874.265 379.403   1
  -1   2  22  135.91  286.85   1
   0   2  22  111.66 184.984   1
   1   2  22 556.974 196.875   1
   2   2  22 1409.39 270.218   1
   3   2  22 1121.75 373.634   1
  -4   3  22 1382.93  355.00   1
  -3   3  22 162.995  239.16   1
  -2   3  22 547.419 298.656   1
  -1   3  22 1014.99 291.934   1
   0   3  22 2115.01 214.822   1
   1   3  22  316.07 202.022   1
   2   3  22 293.202 248.482   1
   3   3  22 391.342  409.01   1
  -4   4  22 546.672 351.975   1
  -3   4  22 2150.73 273.885   1
  -2   4  22 267.043 490.541   1
  -1   4  22 1418.72 201.943   1
   0   4  22 89.6845 260.895   1
   1   4  22 797.878  234.57   1
   2   4  22 440.253 357.551   1
  -3   5  22 1648.79  534.04   1
  -2   5  22 151.625  334.55   1
  -1   5  22 314.306 601.715   1
   0   5  22 752.897 270.529   1
   1   5  22 197.374 201.869   1
   2   5  22 636.612 254.576   1
  -1   6  22 1080.82 341.375   1
   0   6  22 632.249 313.647   1
  -2  -4  23 595.348 324.266   1
  -1  -4  23 1093.05 345.617   1
   0  -4  23 320.438 342.745   1
  -2  -3  23 1495.60 338.743   1
  -1  -3  23 204.534 326.742   1
   0  -3  23  423.96 346.114   1
   1  -3  23 1171.69 377.548   1
  -2  -2  23 59.8966 298.622   1
  -1  -2  23 1867.50 349.199   1
   0  -2  23 1488.77 371.508   1
   1  -2  23 609.239  354.54   1
   2  -2  23 686.165  419.44   1
  -3  -1  23 936.831 376.952   1
  -2  -1  23 1192.45 320.546   1
  -1  -1  23 1643.45 427.856   1
   0  -1  23 26.0956 293.697   1
   1  -1  23 1395.62 364.432   1
   2  -1  23 134.739 337.274   1
  -3   0  23 76.5095 345.684   1
  -2   0  23 108.945 294.989   1
  -1   0  23 320.934 197.261   1
   0   0  23 55.1903 264.476   1
   1   0  23 1677.92  352.64   1
   2   0  23  64.849 242.556   1
  -3   1  23 889.724 366.422   1
  -2   1  23 1187.80  255.79   1
  -1   1  23 1051.28 206.811   1
   0   1  23 23.9937 365.922   1
   1   1  23 667.231 221.175   1
   2   1  23 620.934 489.757   1
  -3   2  23 406.059 255.873   1
  -2   2  23 541.638 250.786   1
  -1   2  23 1933.14 315.725   1
   0   2  23 1612.77 322.968   1
   1   2  23 971.952 208.304   1
   2   2  23  188.57 255.525   1
  -3   3  23 437.809 257.112   1
  -2   3  23 1475.38 271.418   1
  -1   3  23 345.043 345.043   1
   0   3  23 30.3826 453.224   1
   1   3  23 327.799  232.82   1
  -2   4  23 104.081 373.469   1
  -1   4  23 597.251 390.077   1
   0   4  23 514.022 315.696   1
  -1   0  24 848.833 280.059   1
   0   0   0    0.00    0.00   1
;
_shelx_hkl_checksum              12748
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.810(19)
2 0.190(19)
