# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_CodachRe
_database_code_depnum_ccdc_archive 'CCDC 1518401'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_vrf_PLAT934_CodachRe            
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          6 Check 
RESPONSE: There were outliners in the data likely affected by the beamstop
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 Cl Co N3 O5 Re S2'
_chemical_formula_weight         685.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4344(4)
_cell_length_b                   22.0021(10)
_cell_length_c                   11.9816(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.361(2)
_cell_angle_gamma                90
_cell_volume                     2205.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      63.61

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    19.640
_shelx_estimated_absorpt_T_min   0.031
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker GADDS CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41925
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.018
_diffrn_reflns_theta_max         63.779
_diffrn_reflns_theta_full        63.779
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3597
_reflns_number_gt                3413
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0368P)²+6.8616P] 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         3597
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.62934(2) 0.61124(2) 0.74373(2) 0.00989(9) Uani 1 1 d . . . . .
Co1 Co 0.81167(8) 0.66846(3) 0.52834(6) 0.00798(16) Uani 1 1 d . . . . .
Cl1 Cl 0.78485(13) 0.52457(4) 0.67724(9) 0.0142(2) Uani 1 1 d . . . . .
S2 S 0.55834(12) 0.64742(5) 0.54395(9) 0.0117(2) Uani 1 1 d . . . . .
S1 S 0.85780(12) 0.68185(4) 0.71358(9) 0.0099(2) Uani 1 1 d . . . . .
O1 O 0.7226(4) 0.78390(14) 0.5268(3) 0.0201(7) Uani 1 1 d . . . . .
O2 O 0.3255(4) 0.53507(15) 0.7443(3) 0.0225(8) Uani 1 1 d . . . . .
O3 O 0.7155(4) 0.57563(15) 0.9926(3) 0.0236(8) Uani 1 1 d . . . . .
O4 O 0.4494(4) 0.72271(15) 0.8139(3) 0.0224(8) Uani 1 1 d . . . . .
N1 N 1.0419(4) 0.65426(15) 0.5215(3) 0.0093(7) Uani 1 1 d . . . . .
C9 C 0.5404(6) 0.5859(2) 0.4397(4) 0.0147(9) Uani 1 1 d . . . . .
H9A H 0.5902 0.5483 0.4732 0.018 Uiso 1 1 calc R U . . .
H9B H 0.4265 0.5775 0.4132 0.018 Uiso 1 1 calc R U . . .
N3 N 0.7924(5) 0.74600(17) 0.4847(3) 0.0151(8) Uani 1 1 d . . . . .
O5 O 0.1780(5) 0.67506(17) 1.0454(4) 0.0412(11) Uani 1 1 d . . . . .
C2 C 1.1400(5) 0.6692(2) 0.6311(4) 0.0139(9) Uani 1 1 d . . . . .
H2A H 1.1573 0.7137 0.6361 0.017 Uiso 1 1 calc R U . . .
H2B H 1.2458 0.6493 0.6343 0.017 Uiso 1 1 calc R U . . .
C1 C 1.0588(5) 0.6483(2) 0.7302(4) 0.0129(9) Uani 1 1 d . . . . .
H1A H 1.1204 0.6619 0.8017 0.015 Uiso 1 1 calc R U . . .
H1B H 1.0517 0.6034 0.7311 0.015 Uiso 1 1 calc R U . . .
C3 C 1.1054(5) 0.68956(19) 0.4286(4) 0.0143(10) Uani 1 1 d . . . . .
H3A H 1.2235 0.6868 0.4384 0.017 Uiso 1 1 calc R U . . .
H3B H 1.0764 0.7329 0.4347 0.017 Uiso 1 1 calc R U . . .
C4 C 1.0405(5) 0.6665(2) 0.3117(4) 0.0141(7) Uani 1 1 d . . . . .
H4A H 1.0903 0.6267 0.2995 0.017 Uiso 1 1 calc R U . . .
H4B H 1.0728 0.6951 0.2550 0.017 Uiso 1 1 calc R U . . .
C5 C 0.8590(5) 0.6592(2) 0.2920(4) 0.0141(7) Uani 1 1 d . . . . .
H5A H 0.8090 0.6999 0.2866 0.017 Uiso 1 1 calc R U . . .
H5B H 0.8289 0.6382 0.2192 0.017 Uiso 1 1 calc R U . . .
N2 N 0.7947(4) 0.62429(16) 0.3822(3) 0.0121(8) Uani 1 1 d . . . . .
C7 C 0.8977(5) 0.56940(19) 0.4132(4) 0.0123(9) Uani 1 1 d . . . . .
H7A H 0.9328 0.5516 0.3445 0.015 Uiso 1 1 calc R U . . .
H7B H 0.8350 0.5383 0.4482 0.015 Uiso 1 1 calc R U . . .
C6 C 1.0455(5) 0.58762(19) 0.4965(4) 0.0137(9) Uani 1 1 d . . . . .
H6A H 1.0464 0.5643 0.5672 0.016 Uiso 1 1 calc R U . . .
H6B H 1.1442 0.5777 0.4636 0.016 Uiso 1 1 calc R U . . .
C8 C 0.6252(5) 0.6067(2) 0.3431(4) 0.0155(10) Uani 1 1 d . . . . .
H8A H 0.6237 0.5736 0.2870 0.019 Uiso 1 1 calc R U . . .
H8B H 0.5678 0.6420 0.3059 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4411(6) 0.5631(2) 0.7436(4) 0.0167(10) Uani 1 1 d . . . . .
C11 C 0.6895(5) 0.5894(2) 0.8985(4) 0.0180(11) Uani 1 1 d . . . . .
C12 C 0.5170(5) 0.6807(2) 0.7895(4) 0.0146(10) Uani 1 1 d . . . . .
C13 C 0.0741(6) 0.6247(2) 1.0265(4) 0.0257(12) Uani 1 1 d . . . . .
H13A H 0.0033 0.6298 0.9545 0.031 Uiso 1 1 calc R U . . .
H13B H 0.0065 0.6214 1.0879 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1730(8) 0.5689(3) 1.0224(5) 0.0434(16) Uani 1 1 d . . . . .
H14A H 0.1230 0.5337 1.0557 0.052 Uiso 1 1 calc R U . . .
H14B H 0.1895 0.5589 0.9441 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3268(8) 0.5863(3) 1.0913(7) 0.0512(18) Uani 1 1 d . . . . .
H15A H 0.4183 0.5654 1.0639 0.061 Uiso 1 1 calc R U . . .
H15B H 0.3250 0.5760 1.1715 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3375(7) 0.6532(3) 1.0758(6) 0.0511(19) Uani 1 1 d . . . . .
H16A H 0.3863 0.6727 1.1464 0.061 Uiso 1 1 calc R U . . .
H16B H 0.4040 0.6627 1.0157 0.061 Uiso 1 1 calc R U . . .


_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
Re1 C10 1.908(5) . ?
Re1 C12 1.915(5) . ?
Re1 C11 1.921(5) . ?
Re1 Cl1 2.5018(10) . ?
Re1 S2 2.5208(11) . ?
Re1 S1 2.5368(10) . ?
Co1 N3 1.786(4) . ?
Co1 N1 1.979(4) . ?
Co1 N2 1.992(4) . ?
Co1 S2 2.2175(12) . ?
Co1 S1 2.2234(13) . ?
S2 C9 1.835(4) . ?
S1 C1 1.837(4) . ?
O1 N3 1.171(5) . ?
O2 C10 1.155(6) . ?
O3 C11 1.161(6) . ?
O4 C12 1.143(6) . ?
N1 C6 1.498(5) . ?
N1 C2 1.496(6) . ?
N1 C3 1.511(5) . ?
C9 C8 1.508(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O5 C13 1.413(6) . ?
O5 C16 1.431(7) . ?
C2 C1 1.516(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.524(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.527(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.483(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N2 C8 1.497(6) . ?
N2 C7 1.506(5) . ?
C7 C6 1.546(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 C14 1.489(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.495(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.489(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
C10 Re1 C12 90.05(18) . . ?
C10 Re1 C11 88.77(19) . . ?
C12 Re1 C11 90.14(19) . . ?
C10 Re1 Cl1 92.70(13) . . ?
C12 Re1 Cl1 176.64(14) . . ?
C11 Re1 Cl1 91.85(14) . . ?
C10 Re1 S2 94.48(14) . . ?
C12 Re1 S2 87.36(14) . . ?
C11 Re1 S2 175.90(13) . . ?
Cl1 Re1 S2 90.50(3) . . ?
C10 Re1 S1 170.69(14) . . ?
C12 Re1 S1 87.97(13) . . ?
C11 Re1 S1 100.33(13) . . ?
Cl1 Re1 S1 89.01(3) . . ?
S2 Re1 S1 76.34(3) . . ?
N3 Co1 N1 101.05(16) . . ?
N3 Co1 N2 102.43(16) . . ?
N1 Co1 N2 81.20(15) . . ?
N3 Co1 S2 99.89(13) . . ?
N1 Co1 S2 158.71(11) . . ?
N2 Co1 S2 90.63(11) . . ?
N3 Co1 S1 99.40(13) . . ?
N1 Co1 S1 90.85(11) . . ?
N2 Co1 S1 157.81(11) . . ?
S2 Co1 S1 89.47(4) . . ?
C9 S2 Co1 95.32(15) . . ?
C9 S2 Re1 113.72(15) . . ?
Co1 S2 Re1 91.82(4) . . ?
C1 S1 Co1 95.49(15) . . ?
C1 S1 Re1 116.46(15) . . ?
Co1 S1 Re1 91.26(4) . . ?
C6 N1 C2 111.6(3) . . ?
C6 N1 C3 109.7(3) . . ?
C2 N1 C3 109.0(3) . . ?
C6 N1 Co1 102.0(2) . . ?
C2 N1 Co1 111.4(3) . . ?
C3 N1 Co1 113.0(3) . . ?
C8 C9 S2 107.0(3) . . ?
C8 C9 H9A 110.3 . . ?
S2 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
S2 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
O1 N3 Co1 125.9(3) . . ?
C13 O5 C16 108.7(4) . . ?
N1 C2 C1 111.5(4) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C1 S1 107.2(3) . . ?
C2 C1 H1A 110.3 . . ?
S1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
S1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N1 C3 C4 112.7(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 114.3(4) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 C4 113.2(4) . . ?
N2 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 N2 C8 109.2(3) . . ?
C5 N2 C7 110.0(3) . . ?
C8 N2 C7 111.6(3) . . ?
C5 N2 Co1 113.3(3) . . ?
C8 N2 Co1 111.0(3) . . ?
C7 N2 Co1 101.6(3) . . ?
N2 C7 C6 110.0(3) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C6 C7 110.4(3) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C8 C9 111.5(4) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O2 C10 Re1 178.5(4) . . ?
O3 C11 Re1 175.6(4) . . ?
O4 C12 Re1 178.2(4) . . ?
O5 C13 C14 108.3(5) . . ?
O5 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O5 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C13 102.8(5) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 104.3(5) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
O5 C16 C15 107.1(5) . . ?
O5 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
O5 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?

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
Co1 S2 C9 C8 -41.6(3) . . . . ?
Re1 S2 C9 C8 -135.9(3) . . . . ?
N1 Co1 N3 O1 -135.6(4) . . . . ?
N2 Co1 N3 O1 141.1(4) . . . . ?
S2 Co1 N3 O1 48.3(4) . . . . ?
S1 Co1 N3 O1 -42.9(4) . . . . ?
C6 N1 C2 C1 -73.0(4) . . . . ?
C3 N1 C2 C1 165.6(3) . . . . ?
Co1 N1 C2 C1 40.2(4) . . . . ?
N1 C2 C1 S1 -54.7(4) . . . . ?
Co1 S1 C1 C2 39.8(3) . . . . ?
Re1 S1 C1 C2 133.9(3) . . . . ?
C6 N1 C3 C4 43.8(5) . . . . ?
C2 N1 C3 C4 166.3(4) . . . . ?
Co1 N1 C3 C4 -69.3(4) . . . . ?
N1 C3 C4 C5 49.8(5) . . . . ?
C3 C4 C5 N2 -50.0(5) . . . . ?
C4 C5 N2 C8 -166.6(4) . . . . ?
C4 C5 N2 C7 -43.8(5) . . . . ?
C4 C5 N2 Co1 69.1(4) . . . . ?
C5 N2 C7 C6 82.1(4) . . . . ?
C8 N2 C7 C6 -156.5(4) . . . . ?
Co1 N2 C7 C6 -38.2(4) . . . . ?
C2 N1 C6 C7 157.4(3) . . . . ?
C3 N1 C6 C7 -81.7(4) . . . . ?
Co1 N1 C6 C7 38.4(4) . . . . ?
N2 C7 C6 N1 0.1(5) . . . . ?
C5 N2 C8 C9 -165.2(3) . . . . ?
C7 N2 C8 C9 73.0(4) . . . . ?
Co1 N2 C8 C9 -39.5(4) . . . . ?
S2 C9 C8 N2 55.6(4) . . . . ?
C16 O5 C13 C14 -11.4(6) . . . . ?
O5 C13 C14 C15 25.7(7) . . . . ?
C13 C14 C15 C16 -29.4(7) . . . . ?
C13 O5 C16 C15 -7.9(7) . . . . ?
C14 C15 C16 O5 23.8(7) . . . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_CodachMn_solvate
_database_code_depnum_ccdc_archive 'CCDC 1518400'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H20 Br Cl6 Co Mn N3 O4 S2'
_chemical_formula_weight         764.93

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6908(4)
_cell_length_b                   11.8450(5)
_cell_length_c                   12.8749(6)
_cell_angle_alpha                105.095(2)
_cell_angle_beta                 108.090(2)
_cell_angle_gamma                93.778(2)
_cell_volume                     1338.90(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.365
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43597
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6247
_reflns_number_gt                5260
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0327P)²+1.9512P] 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         6247
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.08761(4) 0.15339(3) 0.25675(3) 0.01536(8) Uani 1 1 d . . . . .
Mn1 Mn -0.23873(4) 0.22582(4) 0.22959(3) 0.01775(9) Uani 1 1 d . . . . .
S1 S -0.12679(7) 0.09113(6) 0.11805(5) 0.01810(13) Uani 1 1 d . . . . .
S2 S 0.01215(7) 0.32370(6) 0.31230(6) 0.01939(14) Uani 1 1 d . . . . .
C10 C -0.3065(3) 0.3371(3) 0.3168(2) 0.0251(6) Uani 1 1 d . . . . .
O2 O -0.3524(3) 0.4076(2) 0.3713(2) 0.0394(6) Uani 1 1 d . . . . .
N3 N 0.1970(3) 0.1937(2) 0.1800(2) 0.0258(5) Uani 1 1 d . . . . .
O1 O 0.1666(3) 0.2516(2) 0.11700(18) 0.0349(5) Uani 1 1 d . . . . .
N1 N 0.1174(2) -0.0129(2) 0.24891(19) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.0011(3) -0.0995(2) 0.1494(2) 0.0217(6) Uani 1 1 d . . . . .
H2A H -0.0049 -0.1777 0.1634 0.026 Uiso 1 1 calc R U . . .
H2B H 0.0279 -0.1086 0.0797 0.026 Uiso 1 1 calc R U . . .
N2 N 0.2381(2) 0.1837(2) 0.41043(19) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.1784(3) 0.0950(2) 0.4565(2) 0.0234(6) Uani 1 1 d . . . . .
H4A H 0.1048 0.1273 0.4898 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2591 0.0795 0.5178 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1017(3) 0.3463(3) 0.4657(2) 0.0234(6) Uani 1 1 d . . . . .
H9A H 0.1125 0.4308 0.5086 0.028 Uiso 1 1 calc R U . . .
H9B H 0.0418 0.2985 0.4937 0.028 Uiso 1 1 calc R U . . .
O3 O -0.5356(2) 0.0868(2) 0.10329(19) 0.0375(5) Uani 1 1 d . . . . .
C1 C -0.1467(3) -0.0589(2) 0.1304(2) 0.0197(5) Uani 1 1 d . . . . .
H1A H -0.1804 -0.0593 0.1955 0.024 Uiso 1 1 calc R U . . .
H1B H -0.2203 -0.1128 0.0597 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3863(3) 0.1604(3) 0.4045(3) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.4602 0.1897 0.4825 0.034 Uiso 1 1 calc R U . . .
H7B H 0.4140 0.2053 0.3571 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1062(3) -0.0215(2) 0.3601(2) 0.0221(6) Uani 1 1 d . . . . .
H3A H 0.1554 -0.0874 0.3803 0.027 Uiso 1 1 calc R U . . .
H3B H 0.0014 -0.0392 0.3518 0.027 Uiso 1 1 calc R U . . .
C11 C -0.4203(3) 0.1398(3) 0.1524(2) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.2655(3) -0.0349(3) 0.2428(3) 0.0270(6) Uani 1 1 d . . . . .
H5A H 0.2810 -0.0084 0.1798 0.032 Uiso 1 1 calc R U . . .
H5B H 0.2682 -0.1211 0.2249 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3898(3) 0.0296(3) 0.3544(3) 0.0324(7) Uani 1 1 d . . . . .
H6A H 0.4846 0.0221 0.3412 0.039 Uiso 1 1 calc R U . . .
H6B H 0.3875 -0.0112 0.4121 0.039 Uiso 1 1 calc R U . . .
Br1 Br -0.21092(3) 0.11607(2) 0.37854(2) 0.02136(7) Uani 1 1 d . . . . .
Cl2 Cl 0.37907(9) -0.48929(8) 0.29470(8) 0.0411(2) Uani 1 1 d . . . . .
Cl3 Cl 0.16946(12) -0.39970(8) 0.13448(7) 0.0460(2) Uani 1 1 d . . . . .
Cl1 Cl 0.19452(10) -0.33187(7) 0.37402(7) 0.03893(19) Uani 1 1 d . . . . .
Cl6 Cl -0.43463(12) -0.22052(10) 0.19955(10) 0.0599(3) Uani 1 1 d . . . . .
C8 C 0.2515(3) 0.3082(2) 0.4830(2) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.3142 0.3623 0.4628 0.028 Uiso 1 1 calc R U . . .
H8B H 0.2993 0.3136 0.5645 0.028 Uiso 1 1 calc R U . . .
Cl5 Cl -0.36140(10) -0.36252(8) 0.00904(7) 0.03940(19) Uani 1 1 d . . . . .
Cl4 Cl -0.19470(15) -0.35223(12) 0.24043(9) 0.0711(3) Uani 1 1 d . . . . .
O4 O -0.2741(3) 0.3584(2) 0.0623(2) 0.0496(7) Uani 1 1 d . . . . .
C12 C -0.2611(3) 0.3062(3) 0.1269(3) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.2050(3) -0.4453(3) 0.2580(2) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.1290 -0.5149 0.2419 0.031 Uiso 1 1 calc R U . . .
C14 C -0.3720(4) -0.3506(3) 0.1457(3) 0.0437(9) Uani 1 1 d . . . . .
H14 H -0.4412 -0.4201 0.1402 0.052 Uiso 1 1 calc R U . . .


_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
Co1 N3 1.777(2) . ?
Co1 N2 1.985(2) . ?
Co1 N1 1.990(2) . ?
Co1 S1 2.2040(7) . ?
Co1 S2 2.2099(7) . ?
Mn1 C12 1.790(3) . ?
Mn1 C10 1.797(3) . ?
Mn1 C11 1.809(3) . ?
Mn1 S2 2.4014(8) . ?
Mn1 S1 2.4056(7) . ?
Mn1 Br1 2.5424(5) . ?
S1 C1 1.828(3) . ?
S2 C9 1.832(3) . ?
C10 O2 1.151(4) . ?
N3 O1 1.175(3) . ?
N1 C2 1.494(3) . ?
N1 C3 1.497(3) . ?
N1 C5 1.498(3) . ?
C2 C1 1.510(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C8 1.499(3) . ?
N2 C4 1.499(3) . ?
N2 C7 1.501(4) . ?
C4 C3 1.542(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C8 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O3 C11 1.142(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 C6 1.523(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
Cl2 C13 1.758(3) . ?
Cl3 C13 1.752(3) . ?
Cl1 C13 1.764(3) . ?
Cl6 C14 1.747(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
Cl5 C14 1.763(3) . ?
Cl4 C14 1.776(4) . ?
O4 C12 1.143(4) . ?
C13 H13 1.0000 . ?
C14 H14 1.0000 . ?

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 Co1 N2 100.88(10) . . ?
N3 Co1 N1 102.74(10) . . ?
N2 Co1 N1 81.43(9) . . ?
N3 Co1 S1 100.15(8) . . ?
N2 Co1 S1 158.72(7) . . ?
N1 Co1 S1 90.82(7) . . ?
N3 Co1 S2 99.75(8) . . ?
N2 Co1 S2 91.10(7) . . ?
N1 Co1 S2 157.26(7) . . ?
S1 Co1 S2 88.51(3) . . ?
C12 Mn1 C10 90.84(14) . . ?
C12 Mn1 C11 91.27(13) . . ?
C10 Mn1 C11 92.52(13) . . ?
C12 Mn1 S2 86.83(10) . . ?
C10 Mn1 S2 94.92(9) . . ?
C11 Mn1 S2 172.35(9) . . ?
C12 Mn1 S1 87.21(10) . . ?
C10 Mn1 S1 174.37(10) . . ?
C11 Mn1 S1 92.81(9) . . ?
S2 Mn1 S1 79.70(2) . . ?
C12 Mn1 Br1 178.27(10) . . ?
C10 Mn1 Br1 87.45(9) . . ?
C11 Mn1 Br1 88.58(9) . . ?
S2 Mn1 Br1 93.54(2) . . ?
S1 Mn1 Br1 94.51(2) . . ?
C1 S1 Co1 95.34(9) . . ?
C1 S1 Mn1 113.66(9) . . ?
Co1 S1 Mn1 90.23(3) . . ?
C9 S2 Co1 95.43(9) . . ?
C9 S2 Mn1 116.53(10) . . ?
Co1 S2 Mn1 90.20(3) . . ?
O2 C10 Mn1 178.8(3) . . ?
O1 N3 Co1 126.1(2) . . ?
C2 N1 C3 111.4(2) . . ?
C2 N1 C5 109.2(2) . . ?
C3 N1 C5 110.3(2) . . ?
C2 N1 Co1 111.59(16) . . ?
C3 N1 Co1 101.90(15) . . ?
C5 N1 Co1 112.34(17) . . ?
N1 C2 C1 111.1(2) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 N2 C4 111.8(2) . . ?
C8 N2 C7 109.4(2) . . ?
C4 N2 C7 109.6(2) . . ?
C8 N2 Co1 111.12(17) . . ?
C4 N2 Co1 102.39(15) . . ?
C7 N2 Co1 112.48(17) . . ?
N2 C4 C3 110.2(2) . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C8 C9 S2 107.71(19) . . ?
C8 C9 H9A 110.2 . . ?
S2 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
S2 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C2 C1 S1 108.05(18) . . ?
C2 C1 H1A 110.1 . . ?
S1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
S1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C7 C6 112.7(2) . . ?
N2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C3 C4 110.9(2) . . ?
N1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O3 C11 Mn1 179.1(3) . . ?
N1 C5 C6 112.3(2) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 115.8(2) . . ?
C5 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C8 C9 110.9(2) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O4 C12 Mn1 179.2(3) . . ?
Cl3 C13 Cl2 110.60(16) . . ?
Cl3 C13 Cl1 111.34(16) . . ?
Cl2 C13 Cl1 109.75(16) . . ?
Cl3 C13 H13 108.4 . . ?
Cl2 C13 H13 108.4 . . ?
Cl1 C13 H13 108.4 . . ?
Cl6 C14 Cl5 111.7(2) . . ?
Cl6 C14 Cl4 109.35(19) . . ?
Cl5 C14 Cl4 108.9(2) . . ?
Cl6 C14 H14 108.9 . . ?
Cl5 C14 H14 108.9 . . ?
Cl4 C14 H14 108.9 . . ?

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
N2 Co1 N3 O1 -135.3(2) . . . . ?
N1 Co1 N3 O1 141.1(2) . . . . ?
S1 Co1 N3 O1 47.9(3) . . . . ?
S2 Co1 N3 O1 -42.3(3) . . . . ?
C3 N1 C2 C1 75.6(3) . . . . ?
C5 N1 C2 C1 -162.4(2) . . . . ?
Co1 N1 C2 C1 -37.6(3) . . . . ?
C8 N2 C4 C3 156.3(2) . . . . ?
C7 N2 C4 C3 -82.2(3) . . . . ?
Co1 N2 C4 C3 37.3(2) . . . . ?
Co1 S2 C9 C8 40.16(19) . . . . ?
Mn1 S2 C9 C8 133.11(16) . . . . ?
N1 C2 C1 S1 53.9(3) . . . . ?
Co1 S1 C1 C2 -41.06(18) . . . . ?
Mn1 S1 C1 C2 -133.66(15) . . . . ?
C8 N2 C7 C6 167.7(2) . . . . ?
C4 N2 C7 C6 44.9(3) . . . . ?
Co1 N2 C7 C6 -68.3(3) . . . . ?
C2 N1 C3 C4 -156.8(2) . . . . ?
C5 N1 C3 C4 81.8(3) . . . . ?
Co1 N1 C3 C4 -37.7(2) . . . . ?
N2 C4 C3 N1 0.4(3) . . . . ?
C2 N1 C5 C6 -166.6(2) . . . . ?
C3 N1 C5 C6 -43.9(3) . . . . ?
Co1 N1 C5 C6 69.0(3) . . . . ?
N1 C5 C6 C7 -49.2(4) . . . . ?
N2 C7 C6 C5 48.8(4) . . . . ?
C4 N2 C8 C9 -73.8(3) . . . . ?
C7 N2 C8 C9 164.7(2) . . . . ?
Co1 N2 C8 C9 39.9(3) . . . . ?
S2 C9 C8 N2 -54.8(3) . . . . ?

_refine_diff_density_max         1.707
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_nireb
_database_code_depnum_ccdc_archive 'CCDC 1518405'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_vrf_THETM01_nireb               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_nireb               
;
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max       0.845       
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
_vrf_PLAT307_nireb               
;
PROBLEM: Isolated Metal Atom (Unusual !) 
RESPONSE: No such problem is seen, the Ni atoms are found 
to be coordinated to two S and two N atoms
;

_audit_creation_date             2014-08-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'1.03(C11.7 H17.55 Cl0.97 N1.95 Ni0.97 O2.92 Re0.97 S1.95)'
_chemical_formula_sum            'C12 H18 Cl N2 Ni O3 Re S2'
_chemical_formula_weight         582.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.2999(4)
_cell_length_b                   12.3134(4)
_cell_length_c                   10.9388(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1656.72(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.767
_cell_measurement_theta_min      5.409
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    19.433
_exptl_absorpt_correction_T_max  0.4613
_exptl_absorpt_correction_T_min  0.2122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.4600.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32269
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.754
_diffrn_reflns_theta_min         5.409
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1263
_reflns_number_total             1328
_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        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.087
_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)+(0.0399P)²+9.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          
;
 After refinement with only one molecule significant Q peaks were 
found close to all the heavier atoms, namely, Re, Ni, S, and Cl. The
Q peak near the Re atom was 5 electrons per cubic angstrom.
This suggested a possibility of whole molecule disorder, which was
modeled successfully with a ratio of 97.5 to 2.5 percent. 
Several restraints and constraints were used
to keep the bond distances, angles, and thermal ellipsoids meaningful.
The disorder led to some short distances in the minor component
with occupancy of 0.025. No efforts were taken to fix this short
distances.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 Re1A-O1A
 3.06 with sigma of 0.04
 C5A_$2-C5A \\sim C5_$2-C5
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Re1A)
Uanis(S1) = Uanis(S1A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Ni1) = Uanis(Ni1A)
Uanis(O1) = Uanis(O2) = Uanis(O1A) = Uanis(O2A)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) =
Uanis(C6A) = Uanis(C7A)
Uanis(N1A) = Uanis(N1)
4. Same fragment restrains
{Re1, S1, Cl1, Ni1, O1, O2, N1, C1, C2, C3, C4, C5, C6, C7}
as
{Re1A, S1A, Cl1A, Ni1A, O1A, O2A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A}
5. Others
 Sof(S1A)=Sof(O1A)=Sof(N1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=1-
 FVAR(1)
 Sof(Re1A)=Sof(Cl1A)=Sof(Ni1A)=Sof(O2A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C7A)=
 0.5*(1-FVAR(2))
 Sof(Re1)=Sof(Cl1)=Sof(Ni1)=Sof(O2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=0.5*
 FVAR(2)
 Sof(S1)=Sof(O1)=Sof(N1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1A(H1AA,
 H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB)
;
_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
Re1 Re 0.66268(3) 0.2500 0.43820(3) 0.01327(17) Uani 0.9749(9) 2 d DS T P A 1
S1 S 0.73095(11) 0.37665(10) 0.60210(12) 0.0144(3) Uani 0.9749(9) 1 d D . P A 1
Cl1 Cl 0.47815(16) 0.2500 0.53549(18) 0.0217(4) Uani 0.9749(9) 2 d DS T P A 1
Ni1 Ni 0.69250(10) 0.2500 0.73321(11) 0.0125(3) Uani 0.9749(9) 2 d DS T P A 1
O1 O 0.5990(3) 0.0737(4) 0.2538(4) 0.0247(9) Uani 0.9749(9) 1 d D . P A 1
O2 O 0.8890(5) 0.2500 0.3272(5) 0.0247(9) Uani 0.9749(9) 2 d DS T P A 1
N1 N 0.6331(3) 0.3539(3) 0.8468(4) 0.0123(9) Uani 0.9749(9) 1 d D . P A 1
C1 C 0.6236(4) 0.4671(4) 0.6600(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H1A H 0.6331 0.5414 0.6270 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H1B H 0.5511 0.4400 0.6356 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C2 C 0.6345(5) 0.4675(4) 0.7973(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H2A H 0.7034 0.5034 0.8206 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H2B H 0.5738 0.5094 0.8335 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C3 C 0.6947(5) 0.3535(4) 0.9653(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H3A H 0.6718 0.4168 1.0148 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H3B H 0.7733 0.3616 0.9477 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C4 C 0.6773(6) 0.2500 1.0399(8) 0.0165(5) Uani 0.9749(9) 2 d DS T P A 1
H4A H 0.7281 0.2500 1.1101 0.020 Uiso 0.9749(9) 2 calc R U P A 1
H4B H 0.6024 0.2500 1.0729 0.020 Uiso 0.9749(9) 2 calc R U P A 1
C5 C 0.5208(4) 0.3128(4) 0.8639(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H5A H 0.4738 0.3399 0.7971 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H5B H 0.4912 0.3399 0.9423 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C6 C 0.6194(5) 0.1396(4) 0.3247(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
C7 C 0.8062(7) 0.2500 0.3690(13) 0.0165(5) Uani 0.9749(9) 2 d DS T P A 1
Re1A Re 0.5796(12) 0.2500 0.4400(11) 0.01327(17) Uani 0.0251(9) 2 d DS T P A 2
S1A S 0.626(3) 0.3742(16) 0.6156(16) 0.0144(3) Uani 0.0251(9) 1 d D . P A 2
Cl1A Cl 0.3839(16) 0.2500 0.503(5) 0.0217(4) Uani 0.0251(9) 2 d DS T P A 2
Ni1A Ni 0.562(3) 0.2500 0.737(3) 0.0125(3) Uani 0.0251(9) 2 d DS T P A 2
O1A O 0.570(11) 0.080(12) 0.241(13) 0.0247(9) Uani 0.0251(9) 1 d D . P A 2
O2A O 0.818(9) 0.2500 0.37(3) 0.0247(9) Uani 0.0251(9) 2 d DS T P A 2
N1A N 0.473(4) 0.353(2) 0.824(4) 0.0123(9) Uani 0.0251(9) 1 d D . P A 2
C1A C 0.514(5) 0.470(3) 0.645(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H1AA H 0.5359 0.5444 0.6202 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H1AB H 0.4489 0.4491 0.5980 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C2A C 0.490(5) 0.468(2) 0.780(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H2AA H 0.5509 0.5008 0.8258 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H2AB H 0.4236 0.5108 0.7969 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C3A C 0.495(8) 0.351(5) 0.959(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H3AA H 0.4621 0.4163 0.9966 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H3AB H 0.5747 0.3552 0.9721 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C4A C 0.451(16) 0.2500 1.023(6) 0.0165(5) Uani 0.0251(9) 2 d DS T P A 2
H4AA H 0.4741 0.2500 1.1096 0.020 Uiso 0.0251(9) 2 calc R U P A 2
H4AB H 0.3708 0.2500 1.0200 0.020 Uiso 0.0251(9) 2 calc R U P A 2
C5A C 0.362(4) 0.3128(5) 0.796(9) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H5AA H 0.3386 0.3400 0.7153 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H5AB H 0.3105 0.3400 0.8585 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C6A C 0.553(5) 0.145(8) 0.314(8) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
C7A C 0.7311(19) 0.2500 0.397(6) 0.0165(5) Uani 0.0251(9) 2 d DS T P A 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
Re1 S1 2.5202(13) . ?
Re1 S1 2.5202(13) 7_565 ?
Re1 Cl1 2.507(2) . ?
Re1 C6 1.917(6) . ?
Re1 C6 1.917(6) 7_565 ?
Re1 C7 1.921(8) . ?
S1 Ni1 2.1709(16) . ?
S1 C1 1.840(5) . ?
Ni1 S1 2.1710(16) 7_565 ?
Ni1 N1 1.928(4) 7_565 ?
Ni1 N1 1.928(4) . ?
O1 C6 1.150(7) . ?
O2 C7 1.116(10) . ?
N1 C2 1.500(7) . ?
N1 C3 1.502(7) . ?
N1 C5 1.483(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(7) . ?
C4 C3 1.528(7) 7_565 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.546(10) 7_565 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Re1A S1A 2.520(5) 7_565 ?
Re1A S1A 2.520(5) . ?
Re1A Cl1A 2.506(6) . ?
Re1A C6A 1.918(8) . ?
Re1A C6A 1.918(8) 7_565 ?
Re1A C7A 1.921(10) . ?
S1A Ni1A 2.171(5) . ?
S1A C1A 1.839(7) . ?
Ni1A S1A 2.171(5) 7_565 ?
Ni1A N1A 1.927(7) . ?
Ni1A N1A 1.927(7) 7_565 ?
O1A C6A 1.151(9) . ?
O2A C7A 1.116(11) . ?
N1A C2A 1.500(8) . ?
N1A C3A 1.502(9) . ?
N1A C5A 1.483(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.507(9) . ?
C2A O1A 1.58(15) 3_656 ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.528(9) . ?
C4A C3A 1.528(9) 7_565 ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C5A 1.547(11) 7_565 ?
C5A H5AA 0.9900 . ?
C5A H5AB 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
S1 Re1 S1 76.46(6) 7_565 . ?
Cl1 Re1 S1 89.98(5) . 7_565 ?
Cl1 Re1 S1 89.98(5) . . ?
C6 Re1 S1 172.92(16) 7_565 7_565 ?
C6 Re1 S1 172.91(16) . . ?
C6 Re1 S1 96.58(16) 7_565 . ?
C6 Re1 S1 96.58(16) . 7_565 ?
C6 Re1 Cl1 91.35(17) 7_565 . ?
C6 Re1 Cl1 91.35(17) . . ?
C6 Re1 C6 90.3(3) . 7_565 ?
C6 Re1 C7 90.0(3) . . ?
C6 Re1 C7 90.0(3) 7_565 . ?
C7 Re1 S1 88.5(3) . 7_565 ?
C7 Re1 S1 88.5(3) . . ?
C7 Re1 Cl1 178.1(4) . . ?
Ni1 S1 Re1 87.30(5) . . ?
C1 S1 Re1 112.37(18) . . ?
C1 S1 Ni1 92.93(18) . . ?
S1 Ni1 S1 91.84(8) . 7_565 ?
N1 Ni1 S1 91.82(13) 7_565 7_565 ?
N1 Ni1 S1 170.19(15) . 7_565 ?
N1 Ni1 S1 170.19(14) 7_565 . ?
N1 Ni1 S1 91.82(13) . . ?
N1 Ni1 N1 83.2(3) . 7_565 ?
C2 N1 Ni1 112.4(3) . . ?
C2 N1 C3 108.0(4) . . ?
C3 N1 Ni1 111.3(3) . . ?
C5 N1 Ni1 102.0(3) . . ?
C5 N1 C2 112.0(4) . . ?
C5 N1 C3 111.1(4) . . ?
S1 C1 H1A 110.5 . . ?
S1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 S1 106.4(4) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
N1 C2 C1 110.8(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.1(5) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 C3 113.0(7) 7_565 . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 7_565 . ?
C3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 7_565 . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C5 110.0(3) . 7_565 ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C5 C5 H5A 109.7 7_565 . ?
C5 C5 H5B 109.7 7_565 . ?
H5A C5 H5B 108.2 . . ?
O1 C6 Re1 176.3(5) . . ?
O2 C7 Re1 178.9(12) . . ?
S1A Re1A S1A 74.7(11) 7_565 . ?
Cl1A Re1A S1A 90.3(10) . . ?
Cl1A Re1A S1A 90.3(10) . 7_565 ?
C6A Re1A S1A 100(4) 7_565 . ?
C6A Re1A S1A 100(4) . 7_565 ?
C6A Re1A S1A 174(4) 7_565 7_565 ?
C6A Re1A S1A 174(4) . . ?
C6A Re1A Cl1A 92.0(13) . . ?
C6A Re1A Cl1A 92.0(13) 7_565 . ?
C6A Re1A C6A 85(8) . 7_565 ?
C6A Re1A C7A 89.4(14) . . ?
C6A Re1A C7A 89.4(14) 7_565 . ?
C7A Re1A S1A 88.2(13) . 7_565 ?
C7A Re1A S1A 88.2(13) . . ?
C7A Re1A Cl1A 178.1(19) . . ?
Ni1A S1A Re1A 87.4(10) . . ?
C1A S1A Re1A 110.9(17) . . ?
C1A S1A Ni1A 94.3(13) . . ?
S1A Ni1A S1A 89.6(15) . 7_565 ?
N1A Ni1A S1A 166(2) . 7_565 ?
N1A Ni1A S1A 92.4(10) 7_565 7_565 ?
N1A Ni1A S1A 166(2) 7_565 . ?
N1A Ni1A S1A 92.4(10) . . ?
N1A Ni1A N1A 83(2) 7_565 . ?
C2A N1A Ni1A 112.6(16) . . ?
C2A N1A C3A 108(2) . . ?
C3A N1A Ni1A 112(2) . . ?
C5A N1A Ni1A 101(2) . . ?
C5A N1A C2A 112(2) . . ?
C5A N1A C3A 111(3) . . ?
S1A C1A H1AA 110.1 . . ?
S1A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
C2A C1A S1A 107.9(19) . . ?
C2A C1A H1AA 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
O1A C2A H2AA 93.5 3_656 . ?
O1A C2A H2AB 34.5 3_656 . ?
N1A C2A O1A 143(5) . 3_656 ?
N1A C2A C1A 111(2) . . ?
N1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
C1A C2A O1A 86(6) . 3_656 ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
N1A C3A H3AA 108.8 . . ?
N1A C3A H3AB 108.8 . . ?
N1A C3A C4A 114(3) . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
C3A C4A C3A 109(8) 7_565 . ?
C3A C4A H4AA 109.8 . . ?
C3A C4A H4AA 109.8 7_565 . ?
C3A C4A H4AB 109.8 . . ?
C3A C4A H4AB 109.8 7_565 . ?
H4AA C4A H4AB 108.3 . . ?
N1A C5A C5A 109.6(11) . 7_565 ?
N1A C5A H5AA 109.7 . . ?
N1A C5A H5AB 109.7 . . ?
C5A C5A H5AA 109.7 7_565 . ?
C5A C5A H5AB 109.7 7_565 . ?
H5AA C5A H5AB 108.2 . . ?
O1A C6A Re1A 160(6) . . ?
O2A C7A Re1A 177(10) . . ?

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
Re1 S1 C1 C2 135.5(3) . . . . ?
S1 C1 C2 N1 -53.6(5) . . . . ?
Ni1 S1 C1 C2 47.2(4) . . . . ?
Ni1 N1 C2 C1 30.2(5) . . . . ?
Ni1 N1 C3 C4 -69.6(5) . . . . ?
Ni1 N1 C5 C5 37.0(2) . . . 7_565 ?
N1 C3 C4 C3 50.3(8) . . . 7_565 ?
C2 N1 C3 C4 166.5(5) . . . . ?
C2 N1 C5 C5 157.4(3) . . . 7_565 ?
C3 N1 C2 C1 153.3(4) . . . . ?
C3 N1 C5 C5 -81.7(4) . . . 7_565 ?
C5 N1 C2 C1 -84.0(5) . . . . ?
C5 N1 C3 C4 43.3(6) . . . . ?
Re1A S1A C1A C2A 131(3) . . . . ?
S1A C1A C2A O1A 162(6) . . . 3_656 ?
S1A C1A C2A N1A -51(4) . . . . ?
Ni1A S1A C1A C2A 42(3) . . . . ?
Ni1A N1A C2A O1A 146(12) . . . 3_656 ?
Ni1A N1A C2A C1A 33(5) . . . . ?
Ni1A N1A C3A C4A -72(7) . . . . ?
Ni1A N1A C5A C5A 38.1(19) . . . 7_565 ?
N1A C3A C4A C3A 54(11) . . . 7_565 ?
C2A N1A C3A C4A 164(7) . . . . ?
C2A N1A C5A C5A 158.5(14) . . . 7_565 ?
C3A N1A C2A O1A -90(12) . . . 3_656 ?
C3A N1A C2A C1A 157(4) . . . . ?
C3A N1A C5A C5A -81(2) . . . 7_565 ?
C5A N1A C2A O1A 33(12) . . . 3_656 ?
C5A N1A C2A C1A -80(5) . . . . ?
C5A N1A C3A C4A 40(7) . . . . ?

####################################################################### 
# 
# 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_fenore
_database_code_depnum_ccdc_archive 'CCDC 1518403'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-11-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Cl Fe N3 O4 Re S2'
_chemical_formula_sum            'C12 H18 Cl Fe N3 O4 Re S2'
_chemical_formula_weight         609.91
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.8370(8)
_cell_length_b                   10.3101(4)
_cell_length_c                   9.3359(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1813.14(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      32.047
_cell_measurement_theta_min      3.911
_shelx_estimated_absorpt_T_max   0.507
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    7.869
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1569 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.4129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.446
_diffrn_reflns_theta_min         3.653
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2977
_reflns_number_total             3304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.432
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.123
_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)+(0.0169P)²+2.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.12411(2) 0.2500 0.45848(2) 0.01392(5) Uani 1 2 d S T P . .
Fe1 Fe 0.30434(3) 0.2500 0.54197(5) 0.01297(9) Uani 1 2 d S T P . .
Cl1 Cl 0.18095(4) 0.2500 0.21612(8) 0.01745(15) Uani 1 2 d S T P . .
S1 S 0.21754(3) 0.39990(6) 0.55680(6) 0.01490(11) Uani 1 1 d . . . . .
O2 O 0.04774(16) 0.2500 0.7469(3) 0.0310(7) Uani 1 2 d S T P . .
O3 O 0.02644(12) 0.0343(2) 0.3468(2) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.06233(14) 0.1152(3) 0.3907(3) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.0767(2) 0.2500 0.6387(4) 0.0214(7) Uani 1 2 d S T P . .
N1 N 0.36093(12) 0.3752(2) 0.4209(2) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.3611(2) 0.2500 0.8242(4) 0.0463(9) Uani 1 2 d S T P . .
N2 N 0.34291(16) 0.2500 0.7050(3) 0.0186(6) Uani 1 2 d S T P . .
C1 C 0.25335(15) 0.5134(2) 0.4243(3) 0.0201(5) Uani 1 1 d . . . . .
H1A H 0.2376 0.4882 0.3270 0.024 Uiso 1 1 calc R . . . .
H1B H 0.2358 0.6022 0.4442 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4753(2) 0.2500 0.4267(4) 0.0278(9) Uani 1 2 d S T P . .
H4A H 0.5222 0.2500 0.4745 0.033 Uiso 1 2 calc RS T P . .
H4B H 0.4839 0.2500 0.3221 0.033 Uiso 1 2 calc RS T P . .
C5 C 0.35496(14) 0.3250(2) 0.2712(2) 0.0163(4) Uani 1 1 d . . . . .
H5A H 0.3953 0.3572 0.2135 0.020 Uiso 1 1 calc R . . . .
H5B H 0.3105 0.3572 0.2272 0.020 Uiso 1 1 calc R . . . .
C3 C 0.43730(15) 0.3747(3) 0.4656(3) 0.0253(6) Uani 1 1 d . . . . .
H3A H 0.4400 0.3875 0.5706 0.030 Uiso 1 1 calc R . . . .
H3B H 0.4619 0.4484 0.4193 0.030 Uiso 1 1 calc R . . . .
C2 C 0.33308(15) 0.5106(3) 0.4326(3) 0.0216(5) Uani 1 1 d . . . . .
H2A H 0.3531 0.5640 0.3543 0.026 Uiso 1 1 calc R . . . .
H2B H 0.3486 0.5488 0.5248 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.5032(8) . ?
Re1 S1 2.5157(6) 7_565 ?
Re1 S1 2.5157(6) . ?
Re1 C7 1.920(3) 7_565 ?
Re1 C7 1.920(3) . ?
Re1 C6 1.905(4) . ?
Fe1 S1 2.2541(7) . ?
Fe1 S1 2.2541(7) 7_565 ?
Fe1 N1 2.020(2) . ?
Fe1 N1 2.020(2) 7_565 ?
Fe1 N2 1.687(3) . ?
S1 C1 1.832(3) . ?
O2 C6 1.148(5) . ?
O3 C7 1.148(3) . ?
N1 C5 1.494(3) . ?
N1 C3 1.498(3) . ?
N1 C2 1.495(4) . ?
O1 N2 1.164(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.504(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.516(4) 7_565 ?
C4 C3 1.516(4) . ?
C5 C5 1.546(5) 7_565 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 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
Cl1 Re1 S1 91.75(2) . 7_565 ?
Cl1 Re1 S1 91.75(2) . . ?
S1 Re1 S1 75.81(3) 7_565 . ?
C7 Re1 Cl1 87.78(8) 7_565 . ?
C7 Re1 Cl1 87.78(8) . . ?
C7 Re1 S1 171.49(8) . . ?
C7 Re1 S1 171.49(8) 7_565 7_565 ?
C7 Re1 S1 95.71(8) . 7_565 ?
C7 Re1 S1 95.71(8) 7_565 . ?
C7 Re1 C7 92.76(15) 7_565 . ?
C6 Re1 Cl1 177.35(11) . . ?
C6 Re1 S1 90.34(9) . 7_565 ?
C6 Re1 S1 90.34(9) . . ?
C6 Re1 C7 90.40(11) . 7_565 ?
C6 Re1 C7 90.40(11) . . ?
S1 Fe1 S1 86.57(4) . 7_565 ?
N1 Fe1 S1 148.79(7) 7_565 . ?
N1 Fe1 S1 88.80(7) . . ?
N1 Fe1 S1 148.79(7) . 7_565 ?
N1 Fe1 S1 88.80(7) 7_565 7_565 ?
N1 Fe1 N1 79.43(13) 7_565 . ?
N2 Fe1 S1 104.89(8) . 7_565 ?
N2 Fe1 S1 104.89(8) . . ?
N2 Fe1 N1 106.12(10) . 7_565 ?
N2 Fe1 N1 106.12(10) . . ?
Fe1 S1 Re1 93.66(2) . . ?
C1 S1 Re1 113.81(9) . . ?
C1 S1 Fe1 97.45(9) . . ?
O3 C7 Re1 178.2(2) . . ?
O2 C6 Re1 179.6(3) . . ?
C5 N1 Fe1 105.21(15) . . ?
C5 N1 C3 109.4(2) . . ?
C5 N1 C2 111.4(2) . . ?
C3 N1 Fe1 110.42(17) . . ?
C2 N1 Fe1 111.75(16) . . ?
C2 N1 C3 108.6(2) . . ?
O1 N2 Fe1 171.6(3) . . ?
S1 C1 H1A 110.0 . . ?
S1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 S1 108.67(18) . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H4A C4 H4B 107.4 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 7_565 . ?
C3 C4 H4B 108.3 7_565 . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C3 116.0(3) . 7_565 ?
N1 C5 C5 110.25(13) . 7_565 ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C5 C5 H5A 109.6 7_565 . ?
C5 C5 H5B 109.6 7_565 . ?
H5A C5 H5B 108.1 . . ?
N1 C3 C4 112.9(2) . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C2 C1 111.4(2) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C1 C2 -131.66(15) . . . . ?
Fe1 S1 C1 C2 -34.30(18) . . . . ?
Fe1 N1 C5 C5 -36.27(13) . . . 7_565 ?
Fe1 N1 C3 C4 70.0(3) . . . . ?
Fe1 N1 C2 C1 -44.1(2) . . . . ?
S1 C1 C2 N1 52.7(2) . . . . ?
C5 N1 C3 C4 -45.3(3) . . . . ?
C5 N1 C2 C1 73.2(3) . . . . ?
C3 N1 C5 C5 82.33(19) . . . 7_565 ?
C3 N1 C2 C1 -166.2(2) . . . . ?
C3 C4 C3 N1 -47.9(4) 7_565 . . . ?
C2 N1 C5 C5 -157.55(15) . . . 7_565 ?
C2 N1 C3 C4 -167.1(2) . . . . ?

_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_NidachMn
_database_code_depnum_ccdc_archive 'CCDC 1518404'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_vrf_PLAT230_NidachMn            
;
PROBLEM: Hirshfeld Test Diff for    O1     --  C1      ..        8.8 s.u.  
RESPONSE: There is whole molecule disorder in a 96% to 4% ratio only heavy atoms were modeled in this disorder.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 Br Mn N2 Ni O3 S2'
_chemical_formula_weight         495.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.4666(8)
_cell_length_b                   12.2823(7)
_cell_length_c                   10.8128(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1655.64(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6199
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.576
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_T_max  0.6576
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24026
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1994
_reflns_number_gt                1675
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0283P)²+4.4711P] 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         1994
_refine_ls_number_parameters     119
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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 0.47168(4) 0.2500 0.02248(5) 0.02623(14) Uani 0.9601(9) 2 d DS T P A 1
Ni1 Ni 0.68707(4) 0.2500 0.23025(5) 0.01434(15) Uani 0.9601(9) 2 d DS T P A 1
Mn1 Mn 0.66407(6) 0.2500 -0.05721(6) 0.01707(17) Uani 0.9601(9) 2 d DS T P A 1
S1 S 0.72720(6) 0.37530(7) 0.09843(8) 0.01773(18) Uani 0.9601(9) 1 d D . P A 1
O1 O 0.8745(3) 0.2500 -0.1606(3) 0.0267(8) Uani 1 2 d S T P A 1
O2 O 0.6033(2) 0.0767(2) -0.2318(2) 0.0330(6) Uani 1 1 d . . . A 1
N1 N 0.6267(2) 0.3545(2) 0.3444(2) 0.0170(5) Uani 1 1 d . . . A 1
C1 C 0.8034(6) 0.2500 -0.1248(5) 0.0296(13) Uani 1 2 d S T P A 1
C2 C 0.6240(3) 0.1442(3) -0.1625(3) 0.0226(7) Uani 1 1 d . . . A 1
C3 C 0.6224(3) 0.4676(3) 0.1544(3) 0.0211(7) Uani 1 1 d . . . A 1
H3A H 0.6342 0.5419 0.1216 0.025 Uiso 1 1 calc R U . A 1
H3B H 0.5510 0.4421 0.1269 0.025 Uiso 1 1 calc R U . A 1
C4 C 0.6288(3) 0.4679(3) 0.2945(3) 0.0203(7) Uani 1 1 d . . . A 1
H4A H 0.6957 0.5045 0.3209 0.024 Uiso 1 1 calc R U . A 1
H4B H 0.5675 0.5095 0.3286 0.024 Uiso 1 1 calc R U . A 1
C5 C 0.5150(2) 0.3134(3) 0.3587(3) 0.0232(7) Uani 1 1 d . . . A 1
H5A H 0.4700 0.3406 0.2898 0.028 Uiso 1 1 calc R U . A 1
H5B H 0.4842 0.3406 0.4372 0.028 Uiso 1 1 calc R U . A 1
C6 C 0.6850(3) 0.3538(3) 0.4653(3) 0.0247(7) Uani 1 1 d . . . A 1
H6A H 0.6608 0.4167 0.5154 0.030 Uiso 1 1 calc R U . A 1
H6B H 0.7628 0.3629 0.4495 0.030 Uiso 1 1 calc R U . A 1
C7 C 0.6677(4) 0.2500 0.5390(4) 0.0264(11) Uani 1 2 d S T P A 1
H7A H 0.5935 0.2500 0.5717 0.032 Uiso 1 2 calc R U P A 1
H7B H 0.7172 0.2500 0.6105 0.032 Uiso 1 2 calc R U P A 1
Br1A Br 0.7718(9) 0.2500 0.0122(12) 0.02623(14) Uani 0.0399(9) 2 d DS T P A 2
Ni1A Ni 0.5604(11) 0.2500 0.2308(12) 0.01434(15) Uani 0.0399(9) 2 d DS T P A 2
Mn1A Mn 0.5759(11) 0.2500 -0.0580(14) 0.01707(17) Uani 0.0399(9) 2 d DS T P A 2
S1A S 0.5179(15) 0.3753(12) 0.1005(14) 0.01773(18) Uani 0.0399(9) 1 d D . P A 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
Br1 Mn1 2.5486(9) . ?
Ni1 N1 1.933(3) 8_565 ?
Ni1 N1 1.933(3) . ?
Ni1 S1 2.1565(9) . ?
Ni1 S1 2.1565(9) 8_565 ?
Mn1 C2 1.798(4) . ?
Mn1 C2 1.798(4) 8_565 ?
Mn1 C1 1.884(8) . ?
Mn1 S1 2.4124(10) 8_565 ?
Mn1 S1 2.4124(10) . ?
S1 C3 1.832(3) . ?
O1 C1 0.967(7) . ?
O2 C2 1.148(4) . ?
N1 C5 1.489(4) . ?
N1 C4 1.494(4) . ?
N1 C6 1.496(4) . ?
C3 C4 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.558(7) 8_565 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C6 1.519(4) 8_565 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Br1A Mn1A 2.557(15) . ?
Ni1A S1A 2.153(15) 8_565 ?
Ni1A S1A 2.153(15) . ?
Mn1A S1A 2.414(15) . ?
Mn1A S1A 2.414(15) 8_565 ?

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 Ni1 N1 83.17(15) 8_565 . ?
N1 Ni1 S1 170.45(8) 8_565 . ?
N1 Ni1 S1 92.22(8) . . ?
N1 Ni1 S1 92.23(8) 8_565 8_565 ?
N1 Ni1 S1 170.45(8) . 8_565 ?
S1 Ni1 S1 91.07(5) . 8_565 ?
C2 Mn1 C2 92.6(2) . 8_565 ?
C2 Mn1 C1 90.60(14) . . ?
C2 Mn1 C1 90.60(14) 8_565 . ?
C2 Mn1 S1 94.07(11) . 8_565 ?
C2 Mn1 S1 173.28(11) 8_565 8_565 ?
C1 Mn1 S1 88.27(11) . 8_565 ?
C2 Mn1 S1 173.28(11) . . ?
C2 Mn1 S1 94.07(11) 8_565 . ?
C1 Mn1 S1 88.27(11) . . ?
S1 Mn1 S1 79.28(4) 8_565 . ?
C2 Mn1 Br1 87.29(10) . . ?
C2 Mn1 Br1 87.29(10) 8_565 . ?
C1 Mn1 Br1 176.95(15) . . ?
S1 Mn1 Br1 94.08(3) 8_565 . ?
S1 Mn1 Br1 94.08(3) . . ?
C3 S1 Ni1 93.32(11) . . ?
C3 S1 Mn1 113.11(11) . . ?
Ni1 S1 Mn1 85.99(3) . . ?
C5 N1 C4 111.6(2) . . ?
C5 N1 C6 111.3(3) . . ?
C4 N1 C6 108.2(2) . . ?
C5 N1 Ni1 101.86(19) . . ?
C4 N1 Ni1 112.42(19) . . ?
C6 N1 Ni1 111.4(2) . . ?
O1 C1 Mn1 179.2(5) . . ?
O2 C2 Mn1 176.8(3) . . ?
C4 C3 S1 107.1(2) . . ?
C4 C3 H3A 110.3 . . ?
S1 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
S1 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
N1 C4 C3 110.9(3) . . ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C5 109.78(16) . 8_565 ?
N1 C5 H5A 109.7 . . ?
C5 C5 H5A 109.7 8_565 . ?
N1 C5 H5B 109.7 . . ?
C5 C5 H5B 109.7 8_565 . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C7 113.2(3) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C6 114.2(4) . 8_565 ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 8_565 . ?
C6 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 8_565 . ?
H7A C7 H7B 107.6 . . ?
S1A Ni1A S1A 91.3(10) 8_565 . ?
S1A Mn1A S1A 79.2(9) . 8_565 ?
S1A Mn1A Br1A 94.3(7) . . ?
S1A Mn1A Br1A 94.3(7) 8_565 . ?
Ni1A S1A Mn1A 86.3(7) . . ?

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
Ni1 S1 C3 C4 46.0(2) . . . . ?
Mn1 S1 C3 C4 133.02(19) . . . . ?
C5 N1 C4 C3 -84.8(3) . . . . ?
C6 N1 C4 C3 152.4(3) . . . . ?
Ni1 N1 C4 C3 28.9(3) . . . . ?
S1 C3 C4 N1 -51.9(3) . . . . ?
C4 N1 C5 C5 157.40(17) . . . 8_565 ?
C6 N1 C5 C5 -81.6(2) . . . 8_565 ?
Ni1 N1 C5 C5 37.23(15) . . . 8_565 ?
C5 N1 C6 C7 44.2(4) . . . . ?
C4 N1 C6 C7 167.2(3) . . . . ?
Ni1 N1 C6 C7 -68.7(3) . . . . ?
N1 C6 C7 C6 49.4(6) . . . 8_565 ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_CodachMn
_database_code_depnum_ccdc_archive 'CCDC 1518399'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Br2 Co2 Mn2 N6 O8 S4'
_chemical_formula_weight         1052.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5578(12)
_cell_length_b                   14.564(2)
_cell_length_c                   32.747(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.553(3)
_cell_angle_gamma                90
_cell_volume                     3604.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.33

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.091
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2722
_exptl_absorpt_correction_T_max  0.7914
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90482
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8308
_reflns_number_gt                7274
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0409P)²+7.9418P] 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         8308
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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 0.04078(5) 0.97188(2) -0.06684(2) 0.02793(9) Uani 1 1 d . . . . .
Br2 Br 1.25448(5) 0.23866(2) 0.37082(2) 0.02412(9) Uani 1 1 d . . . . .
Mn1 Mn -0.21938(6) 0.90470(3) -0.10578(2) 0.01740(11) Uani 1 1 d . . . . .
Co1 Co -0.10794(5) 0.73266(3) -0.04693(2) 0.01381(9) Uani 1 1 d . . . . .
Mn2 Mn 1.10429(6) 0.08848(3) 0.35111(2) 0.01523(10) Uani 1 1 d . . . . .
Co2 Co 0.97112(5) 0.22461(3) 0.27763(2) 0.01212(9) Uani 1 1 d . . . . .
S1 S -0.07967(10) 0.75683(6) -0.11317(2) 0.01799(16) Uani 1 1 d . . . . .
S2 S -0.34058(10) 0.82370(5) -0.04884(2) 0.01620(15) Uani 1 1 d . . . . .
S3 S 0.83071(10) 0.15888(5) 0.32865(2) 0.01668(15) Uani 1 1 d . . . . .
S4 S 1.16166(10) 0.10868(5) 0.27912(2) 0.01593(15) Uani 1 1 d . . . . .
O4 O -0.3392(4) 0.60417(18) -0.06678(10) 0.0370(7) Uani 1 1 d . . . . .
O3 O -0.0506(4) 0.98674(19) -0.17796(8) 0.0325(6) Uani 1 1 d . . . . .
O1 O -0.5103(3) 0.8458(2) -0.15927(8) 0.0359(6) Uani 1 1 d . . . . .
O6 O 1.4481(3) 0.00467(19) 0.37394(8) 0.0313(6) Uani 1 1 d . . . . .
O5 O 0.9573(4) -0.09414(17) 0.33364(8) 0.0317(6) Uani 1 1 d . . . . .
N6 N 0.8332(4) 0.19089(19) 0.23570(8) 0.0209(6) Uani 1 1 d . . . . .
O8 O 0.7722(3) 0.11824(17) 0.23037(8) 0.0285(6) Uani 1 1 d . . . . .
O7 O 0.9599(4) 0.0776(2) 0.43448(8) 0.0323(6) Uani 1 1 d . . . . .
N2 N -0.0778(4) 0.75317(18) 0.01256(8) 0.0174(5) Uani 1 1 d . . . . .
N1 N 0.1454(3) 0.69589(19) -0.04165(8) 0.0182(5) Uani 1 1 d . . . . .
N3 N -0.2140(4) 0.62349(19) -0.04754(9) 0.0224(6) Uani 1 1 d . . . . .
O2 O -0.4286(4) 1.06762(19) -0.08262(9) 0.0420(7) Uani 1 1 d . . . . .
N4 N 0.8691(3) 0.34648(18) 0.29165(8) 0.0169(5) Uani 1 1 d . . . . .
N5 N 1.1425(3) 0.30458(18) 0.24878(8) 0.0158(5) Uani 1 1 d . . . . .
C10 C -0.0539(5) 0.6656(2) 0.03584(10) 0.0220(7) Uani 1 1 d . . . . .
H10A H -0.1515 0.6230 0.0287 0.026 Uiso 1 1 calc R U . . .
H10B H -0.0604 0.6786 0.0655 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1230(5) 0.6194(2) 0.02665(11) 0.0256(7) Uani 1 1 d . . . . .
H9A H 0.1225 0.5576 0.0393 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2180 0.6553 0.0403 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1708(5) 0.6087(2) -0.01826(11) 0.0257(7) Uani 1 1 d . . . . .
H8A H 0.2958 0.5891 -0.0203 0.031 Uiso 1 1 calc R U . . .
H8B H 0.0962 0.5600 -0.0306 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2231(4) 0.7743(2) -0.01793(10) 0.0216(7) Uani 1 1 d . . . . .
H6A H 0.2520 0.8251 -0.0368 0.026 Uiso 1 1 calc R U . . .
H6B H 0.3340 0.7542 -0.0043 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0905(4) 0.8086(2) 0.01461(10) 0.0200(6) Uani 1 1 d . . . . .
H7A H 0.1445 0.8028 0.0422 0.024 Uiso 1 1 calc R U . . .
H7B H 0.0633 0.8742 0.0098 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2282(4) 0.6863(3) -0.08296(10) 0.0240(7) Uani 1 1 d . . . . .
H5A H 0.3585 0.6906 -0.0801 0.029 Uiso 1 1 calc R U . . .
H5B H 0.1993 0.6251 -0.0944 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1634(4) 0.7597(3) -0.11197(10) 0.0234(7) Uani 1 1 d . . . . .
H4A H 0.2102 0.7484 -0.1397 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2051 0.8207 -0.1027 0.028 Uiso 1 1 calc R U . . .
C11 C -0.2306(4) 0.8058(2) 0.03004(10) 0.0209(7) Uani 1 1 d . . . . .
H11A H -0.1932 0.8351 0.0560 0.025 Uiso 1 1 calc R U . . .
H11B H -0.3285 0.7628 0.0361 0.025 Uiso 1 1 calc R U . . .
C12 C -0.2956(4) 0.8790(2) 0.00044(9) 0.0205(6) Uani 1 1 d . . . . .
H12A H -0.2045 0.9273 -0.0027 0.025 Uiso 1 1 calc R U . . .
H12B H -0.4047 0.9080 0.0109 0.025 Uiso 1 1 calc R U . . .
C3 C -0.1152(4) 0.9554(2) -0.15002(10) 0.0217(7) Uani 1 1 d . . . . .
C1 C -0.3993(4) 0.8663(2) -0.13750(10) 0.0221(7) Uani 1 1 d . . . . .
C2 C -0.3447(5) 1.0062(2) -0.09222(10) 0.0258(7) Uani 1 1 d . . . . .
C14 C 1.3163(4) 0.0372(2) 0.36454(10) 0.0202(6) Uani 1 1 d . . . . .
C13 C 1.0126(4) -0.0226(2) 0.33978(10) 0.0207(7) Uani 1 1 d . . . . .
C18 C 1.0281(4) 0.3987(2) 0.30625(10) 0.0221(7) Uani 1 1 d . . . . .
H18A H 1.0513 0.3843 0.3354 0.027 Uiso 1 1 calc R U . . .
H18B H 1.0049 0.4654 0.3040 0.027 Uiso 1 1 calc R U . . .
C19 C 1.1927(4) 0.3737(2) 0.28074(10) 0.0200(6) Uani 1 1 d . . . . .
H19A H 1.2401 0.4295 0.2676 0.024 Uiso 1 1 calc R U . . .
H19B H 1.2860 0.3479 0.2988 0.024 Uiso 1 1 calc R U . . .
C23 C 1.2992(4) 0.2502(2) 0.23506(11) 0.0242(7) Uani 1 1 d . . . . .
H23A H 1.3992 0.2924 0.2299 0.029 Uiso 1 1 calc R U . . .
H23B H 1.2696 0.2186 0.2091 0.029 Uiso 1 1 calc R U . . .
C24 C 1.3545(4) 0.1799(2) 0.26666(11) 0.0234(7) Uani 1 1 d . . . . .
H24A H 1.3991 0.2112 0.2915 0.028 Uiso 1 1 calc R U . . .
H24B H 1.4505 0.1409 0.2558 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0630(5) 0.3536(2) 0.21261(10) 0.0230(7) Uani 1 1 d . . . . .
H22A H 1.0053 0.3081 0.1944 0.028 Uiso 1 1 calc R U . . .
H22B H 1.1585 0.3837 0.1971 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9279(5) 0.4253(2) 0.22488(11) 0.0256(7) Uani 1 1 d . . . . .
H21A H 0.8664 0.4472 0.1999 0.031 Uiso 1 1 calc R U . . .
H21B H 0.9919 0.4783 0.2368 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7882(4) 0.3938(2) 0.25531(11) 0.0225(7) Uani 1 1 d . . . . .
H20A H 0.7199 0.4477 0.2647 0.027 Uiso 1 1 calc R U . . .
H20B H 0.7049 0.3513 0.2415 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7332(4) 0.3390(2) 0.32471(10) 0.0230(7) Uani 1 1 d . . . . .
H17A H 0.6170 0.3236 0.3123 0.028 Uiso 1 1 calc R U . . .
H17B H 0.7218 0.3991 0.3386 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7828(5) 0.2662(2) 0.35591(10) 0.0236(7) Uani 1 1 d . . . . .
H16A H 0.6840 0.2567 0.3751 0.028 Uiso 1 1 calc R U . . .
H16B H 0.8882 0.2861 0.3718 0.028 Uiso 1 1 calc R U . . .
C15 C 1.0194(4) 0.0810(2) 0.40255(10) 0.0217(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5300(7) . ?
Br2 Mn2 2.5447(7) . ?
Mn1 C1 1.793(4) . ?
Mn1 C3 1.813(3) . ?
Mn1 C2 1.813(4) . ?
Mn1 S2 2.3959(9) . ?
Mn1 S1 2.4117(10) . ?
Co1 N3 1.781(3) . ?
Co1 N2 1.982(3) . ?
Co1 N1 1.994(3) . ?
Co1 S2 2.2025(9) . ?
Co1 S1 2.2098(9) . ?
Mn2 C13 1.797(4) . ?
Mn2 C15 1.812(4) . ?
Mn2 C14 1.818(3) . ?
Mn2 S3 2.4162(9) . ?
Mn2 S4 2.4189(9) . ?
Co2 N6 1.785(3) . ?
Co2 N5 1.988(3) . ?
Co2 N4 1.991(3) . ?
Co2 S3 2.2064(9) . ?
Co2 S4 2.2193(9) . ?
S1 C4 1.838(3) . ?
S2 C12 1.833(3) . ?
S3 C16 1.838(3) . ?
S4 C24 1.838(3) . ?
O4 N3 1.166(4) . ?
O3 C3 1.137(4) . ?
O1 C1 1.135(4) . ?
O6 C14 1.143(4) . ?
O5 C13 1.140(4) . ?
N6 O8 1.167(4) . ?
O7 C15 1.143(4) . ?
N2 C10 1.496(4) . ?
N2 C11 1.504(4) . ?
N2 C7 1.508(4) . ?
N1 C8 1.495(4) . ?
N1 C6 1.498(4) . ?
N1 C5 1.503(4) . ?
O2 C2 1.143(4) . ?
N4 C18 1.497(4) . ?
N4 C20 1.500(4) . ?
N4 C17 1.503(4) . ?
N5 C23 1.497(4) . ?
N5 C22 1.504(4) . ?
N5 C19 1.498(4) . ?
C10 C9 1.529(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 C8 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 C7 1.552(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 C4 1.509(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.520(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 C19 1.548(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 C24 1.512(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C22 C21 1.517(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 C20 1.530(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 C16 1.517(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
C1 Mn1 C3 89.83(15) . . ?
C1 Mn1 C2 90.06(16) . . ?
C3 Mn1 C2 95.49(15) . . ?
C1 Mn1 S2 90.22(11) . . ?
C3 Mn1 S2 174.15(11) . . ?
C2 Mn1 S2 90.36(11) . . ?
C1 Mn1 S1 89.65(11) . . ?
C3 Mn1 S1 95.13(11) . . ?
C2 Mn1 S1 169.37(11) . . ?
S2 Mn1 S1 79.02(3) . . ?
C1 Mn1 Br1 173.80(11) . . ?
C3 Mn1 Br1 84.47(11) . . ?
C2 Mn1 Br1 88.08(12) . . ?
S2 Mn1 Br1 95.70(3) . . ?
S1 Mn1 Br1 93.27(3) . . ?
N3 Co1 N2 101.13(12) . . ?
N3 Co1 N1 101.13(12) . . ?
N2 Co1 N1 81.61(11) . . ?
N3 Co1 S2 100.25(9) . . ?
N2 Co1 S2 91.22(8) . . ?
N1 Co1 S2 158.39(8) . . ?
N3 Co1 S1 100.32(10) . . ?
N2 Co1 S1 158.36(8) . . ?
N1 Co1 S1 91.49(8) . . ?
S2 Co1 S1 87.77(3) . . ?
C13 Mn2 C15 89.94(15) . . ?
C13 Mn2 C14 90.97(15) . . ?
C15 Mn2 C14 93.98(14) . . ?
C13 Mn2 S3 89.55(10) . . ?
C15 Mn2 S3 89.93(10) . . ?
C14 Mn2 S3 176.05(11) . . ?
C13 Mn2 S4 88.89(11) . . ?
C15 Mn2 S4 169.08(10) . . ?
C14 Mn2 S4 96.89(10) . . ?
S3 Mn2 S4 79.20(3) . . ?
C13 Mn2 Br2 175.04(10) . . ?
C15 Mn2 Br2 88.65(11) . . ?
C14 Mn2 Br2 84.38(10) . . ?
S3 Mn2 Br2 95.21(3) . . ?
S4 Mn2 Br2 93.38(3) . . ?
N6 Co2 N5 100.02(12) . . ?
N6 Co2 N4 101.44(12) . . ?
N5 Co2 N4 80.95(11) . . ?
N6 Co2 S3 100.46(10) . . ?
N5 Co2 S3 159.16(8) . . ?
N4 Co2 S3 91.26(8) . . ?
N6 Co2 S4 100.46(10) . . ?
N5 Co2 S4 91.75(8) . . ?
N4 Co2 S4 157.81(8) . . ?
S3 Co2 S4 88.28(3) . . ?
C4 S1 Co1 95.10(11) . . ?
C4 S1 Mn1 114.59(12) . . ?
Co1 S1 Mn1 89.84(3) . . ?
C12 S2 Co1 95.66(11) . . ?
C12 S2 Mn1 113.56(11) . . ?
Co1 S2 Mn1 90.42(3) . . ?
C16 S3 Co2 95.58(12) . . ?
C16 S3 Mn2 112.65(12) . . ?
Co2 S3 Mn2 89.89(3) . . ?
C24 S4 Co2 94.67(11) . . ?
C24 S4 Mn2 115.79(12) . . ?
Co2 S4 Mn2 89.52(3) . . ?
O8 N6 Co2 126.3(2) . . ?
C10 N2 C11 109.3(2) . . ?
C10 N2 C7 109.6(2) . . ?
C11 N2 C7 111.2(2) . . ?
C10 N2 Co1 112.6(2) . . ?
C11 N2 Co1 111.69(19) . . ?
C7 N2 Co1 102.32(18) . . ?
C8 N1 C6 109.5(3) . . ?
C8 N1 C5 109.3(3) . . ?
C6 N1 C5 111.9(3) . . ?
C8 N1 Co1 113.0(2) . . ?
C6 N1 Co1 102.21(19) . . ?
C5 N1 Co1 110.8(2) . . ?
O4 N3 Co1 125.8(3) . . ?
C18 N4 C20 109.9(3) . . ?
C18 N4 C17 111.0(3) . . ?
C20 N4 C17 109.1(2) . . ?
C18 N4 Co2 102.45(19) . . ?
C20 N4 Co2 112.5(2) . . ?
C17 N4 Co2 111.74(19) . . ?
C23 N5 C22 109.0(2) . . ?
C23 N5 C19 111.7(3) . . ?
C22 N5 C19 109.2(2) . . ?
C23 N5 Co2 110.7(2) . . ?
C22 N5 Co2 113.27(19) . . ?
C19 N5 Co2 102.90(19) . . ?
N2 C10 C9 112.1(3) . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C9 C8 116.8(3) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N1 C8 C9 112.1(3) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C6 C7 110.4(3) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C6 110.3(2) . . ?
N2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C4 C5 N1 111.4(3) . . ?
C4 C5 H5A 109.3 . . ?
N1 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C4 S1 108.4(2) . . ?
C5 C4 H4A 110.0 . . ?
S1 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
S1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N2 C11 C12 111.1(3) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 S2 108.0(2) . . ?
C11 C12 H12A 110.1 . . ?
S2 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
S2 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O3 C3 Mn1 179.4(3) . . ?
O1 C1 Mn1 175.9(3) . . ?
O2 C2 Mn1 176.8(3) . . ?
O6 C14 Mn2 178.3(3) . . ?
O5 C13 Mn2 177.8(3) . . ?
N4 C18 C19 110.7(2) . . ?
N4 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N5 C19 C18 109.7(2) . . ?
N5 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N5 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N5 C23 C24 111.5(3) . . ?
N5 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 S4 108.6(2) . . ?
C23 C24 H24A 110.0 . . ?
S4 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
S4 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
N5 C22 C21 112.5(3) . . ?
N5 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N5 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C21 C20 115.9(3) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N4 C20 C21 112.1(3) . . ?
N4 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N4 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C17 C16 111.7(3) . . ?
N4 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C16 S3 108.4(2) . . ?
C17 C16 H16A 110.0 . . ?
S3 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
S3 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O7 C15 Mn2 177.4(3) . . ?

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
N5 Co2 N6 O8 140.9(3) . . . . ?
N4 Co2 N6 O8 -136.4(3) . . . . ?
S3 Co2 N6 O8 -43.0(3) . . . . ?
S4 Co2 N6 O8 47.2(3) . . . . ?
N2 Co1 N3 O4 132.7(3) . . . . ?
N1 Co1 N3 O4 -143.8(3) . . . . ?
S2 Co1 N3 O4 39.4(3) . . . . ?
S1 Co1 N3 O4 -50.2(3) . . . . ?
C11 N2 C10 C9 -166.7(3) . . . . ?
C7 N2 C10 C9 -44.6(3) . . . . ?
Co1 N2 C10 C9 68.6(3) . . . . ?
N2 C10 C9 C8 -48.8(4) . . . . ?
C6 N1 C8 C9 45.8(4) . . . . ?
C5 N1 C8 C9 168.7(3) . . . . ?
Co1 N1 C8 C9 -67.4(3) . . . . ?
C10 C9 C8 N1 48.3(4) . . . . ?
C8 N1 C6 C7 -82.6(3) . . . . ?
C5 N1 C6 C7 156.1(3) . . . . ?
Co1 N1 C6 C7 37.5(3) . . . . ?
C10 N2 C7 C6 82.4(3) . . . . ?
C11 N2 C7 C6 -156.7(3) . . . . ?
Co1 N2 C7 C6 -37.3(3) . . . . ?
N1 C6 C7 N2 -0.3(4) . . . . ?
C8 N1 C5 C4 163.8(3) . . . . ?
C6 N1 C5 C4 -74.8(3) . . . . ?
Co1 N1 C5 C4 38.6(3) . . . . ?
N1 C5 C4 S1 -54.0(3) . . . . ?
Co1 S1 C4 C5 39.9(2) . . . . ?
Mn1 S1 C4 C5 132.1(2) . . . . ?
C10 N2 C11 C12 -162.8(3) . . . . ?
C7 N2 C11 C12 76.0(3) . . . . ?
Co1 N2 C11 C12 -37.6(3) . . . . ?
N2 C11 C12 S2 53.0(3) . . . . ?
Co1 S2 C12 C11 -40.1(2) . . . . ?
Mn1 S2 C12 C11 -133.0(2) . . . . ?
C20 N4 C18 C19 -82.4(3) . . . . ?
C17 N4 C18 C19 156.8(3) . . . . ?
Co2 N4 C18 C19 37.4(3) . . . . ?
C23 N5 C19 C18 -156.7(3) . . . . ?
C22 N5 C19 C18 82.6(3) . . . . ?
Co2 N5 C19 C18 -38.0(3) . . . . ?
N4 C18 C19 N5 0.3(4) . . . . ?
C22 N5 C23 C24 -164.4(3) . . . . ?
C19 N5 C23 C24 74.9(3) . . . . ?
Co2 N5 C23 C24 -39.1(3) . . . . ?
N5 C23 C24 S4 54.1(3) . . . . ?
Co2 S4 C24 C23 -39.2(2) . . . . ?
Mn2 S4 C24 C23 -131.0(2) . . . . ?
C23 N5 C22 C21 -168.2(3) . . . . ?
C19 N5 C22 C21 -45.9(3) . . . . ?
Co2 N5 C22 C21 68.1(3) . . . . ?
N5 C22 C21 C20 -48.6(4) . . . . ?
C18 N4 C20 C21 43.8(4) . . . . ?
C17 N4 C20 C21 165.7(3) . . . . ?
Co2 N4 C20 C21 -69.7(3) . . . . ?
C22 C21 C20 N4 49.6(4) . . . . ?
C18 N4 C17 C16 -77.7(3) . . . . ?
C20 N4 C17 C16 161.0(3) . . . . ?
Co2 N4 C17 C16 36.0(3) . . . . ?
N4 C17 C16 S3 -51.9(3) . . . . ?
Co2 S3 C16 C17 39.7(2) . . . . ?
Mn2 S3 C16 C17 131.9(2) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_femnbr
_database_code_depnum_ccdc_archive 'CCDC 1518402'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_femnbr              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_femnbr              
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.851 Report
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
# end Validation Reply Form



_audit_creation_date             2015-02-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Br Fe Mn N3 O4 S2'
_chemical_formula_sum            'C12 H18 Br Fe Mn N3 O4 S2'
_chemical_formula_weight         523.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.6248(15)
_cell_length_b                   10.8713(9)
_cell_length_c                   9.1657(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1855.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6813
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.164
_cell_measurement_theta_min      4.748
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    16.632
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.6452.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22616
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.719
_diffrn_reflns_theta_min         4.748
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1376
_reflns_number_total             1491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.172
_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)+(0.0318P)²+6.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B), C2(H2A,H2B), C5(H5A,H5B)
;
_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 0.17623(4) 0.2500 0.80113(8) 0.0223(2) Uani 1 2 d S T P . .
Fe1 Fe 0.30425(6) 0.2500 0.45902(11) 0.0181(3) Uani 1 2 d S T P . .
Mn1 Mn 0.12876(6) 0.2500 0.54082(12) 0.0228(3) Uani 1 2 d S T P . .
S1 S 0.21647(6) 0.39151(12) 0.44556(12) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.0544(3) 0.2500 0.2598(6) 0.0421(15) Uani 1 2 d S T P . .
N1 N 0.3626(2) 0.3688(4) 0.5816(4) 0.0196(9) Uani 1 1 d . . . . .
O3 O 0.0353(2) 0.0474(4) 0.6444(4) 0.0400(10) Uani 1 1 d . . . . .
N2 N 0.3412(3) 0.2500 0.2905(7) 0.0232(14) Uani 1 2 d S T P . .
O1 O 0.3514(3) 0.2500 0.1636(6) 0.0437(15) Uani 1 2 d S T P . .
C3 C 0.3576(3) 0.3206(4) 0.7350(5) 0.0201(11) Uani 1 1 d . . . . .
H3A H 0.3130 0.3511 0.7811 0.024 Uiso 1 1 calc R . . . .
H3B H 0.3989 0.3511 0.7928 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2533(3) 0.4999(5) 0.5807(5) 0.0246(12) Uani 1 1 d . . . . .
H1A H 0.2355 0.5841 0.5606 0.030 Uiso 1 1 calc R . . . .
H1B H 0.2376 0.4762 0.6800 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4396(3) 0.3688(5) 0.5333(5) 0.0278(13) Uani 1 1 d . . . . .
H4A H 0.4649 0.4384 0.5802 0.033 Uiso 1 1 calc R . . . .
H4B H 0.4415 0.3815 0.4264 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3339(3) 0.4972(5) 0.5715(6) 0.0266(12) Uani 1 1 d . . . . .
H2A H 0.3493 0.5343 0.4780 0.032 Uiso 1 1 calc R . . . .
H2B H 0.3543 0.5473 0.6517 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4780(4) 0.2500 0.5710(8) 0.034(2) Uani 1 2 d S T P . .
H5A H 0.4877 0.2500 0.6772 0.040 Uiso 1 2 calc RS T P . .
H5B H 0.5250 0.2500 0.5206 0.040 Uiso 1 2 calc RS T P . .
C7 C 0.0707(3) 0.1264(6) 0.6040(5) 0.0308(13) Uani 1 1 d . . . . .
C6 C 0.0835(4) 0.2500 0.3652(9) 0.0292(18) Uani 1 2 d S T P . .


_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 Mn1 2.5445(13) . ?
Fe1 S1 2.2483(15) . ?
Fe1 S1 2.2483(15) 7_565 ?
Fe1 N1 2.028(4) 7_565 ?
Fe1 N1 2.028(4) . ?
Fe1 N2 1.691(6) . ?
Mn1 S1 2.4078(15) 7_565 ?
Mn1 S1 2.4077(15) . ?
Mn1 C7 1.819(6) 7_565 ?
Mn1 C7 1.819(6) . ?
Mn1 C6 1.817(9) . ?
S1 C1 1.843(5) . ?
O2 C6 1.108(9) . ?
N1 C3 1.503(6) . ?
N1 C4 1.500(6) . ?
N1 C2 1.498(6) . ?
O3 C7 1.145(6) . ?
N2 O1 1.179(7) . ?
C3 C3 1.536(9) 7_565 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.504(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C4 1.517(7) 7_565 ?
C5 H5A 0.9900 . ?
C5 H5B 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
S1 Fe1 S1 86.35(7) 7_565 . ?
N1 Fe1 S1 148.88(12) . 7_565 ?
N1 Fe1 S1 148.88(12) 7_565 . ?
N1 Fe1 S1 89.11(12) . . ?
N1 Fe1 S1 89.11(12) 7_565 7_565 ?
N1 Fe1 N1 79.1(2) . 7_565 ?
N2 Fe1 S1 104.24(14) . . ?
N2 Fe1 S1 104.24(14) . 7_565 ?
N2 Fe1 N1 106.71(19) . . ?
N2 Fe1 N1 106.71(19) . 7_565 ?
S1 Mn1 Br1 95.99(5) 7_565 . ?
S1 Mn1 Br1 95.99(5) . . ?
S1 Mn1 S1 79.42(7) . 7_565 ?
C7 Mn1 Br1 84.72(16) 7_565 . ?
C7 Mn1 Br1 84.72(16) . . ?
C7 Mn1 S1 92.67(18) . 7_565 ?
C7 Mn1 S1 172.10(18) 7_565 7_565 ?
C7 Mn1 S1 92.68(18) 7_565 . ?
C7 Mn1 S1 172.10(18) . . ?
C7 Mn1 C7 95.2(4) . 7_565 ?
C6 Mn1 Br1 172.7(2) . . ?
C6 Mn1 S1 89.61(18) . 7_565 ?
C6 Mn1 S1 89.61(18) . . ?
C6 Mn1 C7 90.4(2) . 7_565 ?
C6 Mn1 C7 90.4(2) . . ?
Fe1 S1 Mn1 92.08(5) . . ?
C1 S1 Fe1 97.47(17) . . ?
C1 S1 Mn1 114.68(17) . . ?
C3 N1 Fe1 105.2(3) . . ?
C4 N1 Fe1 110.4(3) . . ?
C4 N1 C3 109.6(4) . . ?
C2 N1 Fe1 111.6(3) . . ?
C2 N1 C3 111.1(4) . . ?
C2 N1 C4 108.8(4) . . ?
O1 N2 Fe1 165.2(6) . . ?
N1 C3 C3 110.4(2) . 7_565 ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C3 C3 H3A 109.6 7_565 . ?
C3 C3 H3B 109.6 7_565 . ?
H3A C3 H3B 108.1 . . ?
S1 C1 H1A 109.9 . . ?
S1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 S1 108.8(3) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.5(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C2 C1 111.8(4) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C5 C4 116.8(6) . 7_565 ?
C4 C5 H5A 108.1 7_565 . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 7_565 . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
O3 C7 Mn1 178.8(5) . . ?
O2 C6 Mn1 178.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 C2 34.0(4) . . . . ?
Fe1 N1 C3 C3 36.3(2) . . . 7_565 ?
Fe1 N1 C4 C5 -69.9(5) . . . . ?
Fe1 N1 C2 C1 43.3(5) . . . . ?
Mn1 S1 C1 C2 129.8(3) . . . . ?
S1 Fe1 N2 O1 44.90(5) 7_565 . . . ?
S1 Fe1 N2 O1 -44.90(6) . . . . ?
S1 C1 C2 N1 -52.0(5) . . . . ?
N1 Fe1 N2 O1 138.32(13) 7_565 . . . ?
N1 Fe1 N2 O1 -138.32(13) . . . . ?
N1 C4 C5 C4 47.6(8) . . . 7_565 ?
C3 N1 C4 C5 45.5(5) . . . . ?
C3 N1 C2 C1 -73.8(5) . . . . ?
C4 N1 C3 C3 -82.4(3) . . . 7_565 ?
C4 N1 C2 C1 165.4(4) . . . . ?
C2 N1 C3 C3 157.3(3) . . . 7_565 ?
C2 N1 C4 C5 167.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
