# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1054372'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Cl6 Cr Fe Mn N6 O14'
_chemical_formula_weight         1174.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.2177(3)
_cell_length_b                   22.9278(5)
_cell_length_c                   14.5428(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.118(2)
_cell_angle_gamma                90
_cell_volume                     4576.60(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6664
_cell_measurement_theta_min      2.9246
_cell_measurement_theta_max      26.3369

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             2372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.82548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33850
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4679
_reflns_number_gt                3584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+11.2563P] 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         4679
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
C1 C 0.0145(2) 0.24131(14) 0.2033(2) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.0241(2) 0.29243(14) 0.1581(2) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.0106(2) 0.34606(14) 0.2007(2) 0.0204(7) Uani 1 1 d . . . . .
C4 C -0.1916(2) 0.08792(13) 0.2040(2) 0.0206(7) Uani 1 1 d . . . . .
C5 C -0.2890(2) 0.07946(15) 0.1610(2) 0.0232(7) Uani 1 1 d . . . . .
C6 C -0.3441(2) 0.04294(14) 0.2047(2) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.1425(2) 0.05799(13) 0.2029(2) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.1961(2) 0.02412(14) 0.1563(2) 0.0198(7) Uani 1 1 d . . . . .
C9 C -0.2948(2) 0.01349(14) 0.3005(2) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.7813(3) 0.3195(2) 0.5985(3) 0.0501(12) Uani 1 1 d . . . . .
H10A H 0.8227 0.3242 0.5546 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7745 0.3572 0.6280 0.075 Uiso 1 1 calc R U . . .
H10C H 0.7170 0.3054 0.5633 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8270(3) 0.27639(16) 0.6744(3) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.7829(3) 0.26275(19) 0.7437(3) 0.0411(10) Uani 1 1 d . . . . .
H12 H 0.7211 0.2801 0.7391 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8196(3) 0.22526(19) 0.8221(3) 0.0378(10) Uani 1 1 d . . . . .
C14 C 0.7540(3) 0.2140(3) 0.8873(4) 0.0735(18) Uani 1 1 d . . . . .
H14A H 0.7868 0.1875 0.9386 0.110 Uiso 1 1 calc R U . . .
H14B H 0.6930 0.1962 0.8508 0.110 Uiso 1 1 calc R U . . .
H14C H 0.7398 0.2509 0.9148 0.110 Uiso 1 1 calc R U . . .
C15 C 0.9343(3) 0.16268(17) 0.9242(3) 0.0338(9) Uani 1 1 d . . . . .
H15A H 0.8913 0.1281 0.9174 0.041 Uiso 1 1 calc R U . . .
H15B H 0.9287 0.1848 0.9810 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0391(3) 0.14347(17) 0.9365(3) 0.0350(9) Uani 1 1 d . . . . .
H16A H 1.0840 0.1753 0.9659 0.042 Uiso 1 1 calc R U . . .
H16B H 1.0534 0.1091 0.9790 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0046(3) 0.07422(15) 0.8023(3) 0.0349(9) Uani 1 1 d . . . . .
H17A H 0.9393 0.0721 0.8144 0.042 Uiso 1 1 calc R U . . .
H17B H 1.0429 0.0400 0.8324 0.042 Uiso 1 1 calc R U . . .
N1 N 0.9041(2) 0.19959(12) 0.8388(2) 0.0266(7) Uani 1 1 d . . . . .
N2 N 1.0543(2) 0.12859(13) 0.8429(2) 0.0291(7) Uani 1 1 d . . . . .
H2 H 1.1257 0.1243 0.8495 0.035 Uiso 1 1 calc R U . . .
O1 O 0.02875(16) 0.19015(9) 0.17294(16) 0.0216(5) Uani 1 1 d . . . . .
O2 O 0.01499(16) 0.39482(10) 0.16447(16) 0.0231(5) Uani 1 1 d . . . . .
O3 O -0.13525(16) 0.12033(10) 0.17067(16) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.06691(16) 0.53178(10) 0.17150(17) 0.0267(6) Uani 1 1 d . . . . .
O5 O 0.05041(15) 0.06804(9) 0.17315(16) 0.0207(5) Uani 1 1 d . . . . .
O6 O -0.15065(16) 0.48179(10) 0.16588(16) 0.0242(5) Uani 1 1 d . . . . .
O7 O 0.90923(18) 0.25490(11) 0.6676(2) 0.0366(7) Uani 1 1 d . . . . .
Cl1 Cl 0.05134(7) 0.29161(4) 0.04941(6) 0.0282(2) Uani 1 1 d . . . . .
Cl2 Cl -0.34425(6) 0.11325(4) 0.05523(7) 0.0359(2) Uani 1 1 d . . . . .
Cl3 Cl 0.14201(6) -0.00688(4) 0.04712(6) 0.0254(2) Uani 1 1 d . . . . .
Cr1 Cr 0.0000 0.12515(3) 0.2500 0.01811(18) Uani 1 2 d S T P . .
Mn1 Mn 0.0000 0.47096(3) 0.2500 0.02199(18) Uani 1 2 d S T P . .
Fe1 Fe 1.0000 0.20210(3) 0.7500 0.02465(19) Uani 1 2 d S T P . .
N100 N 1.2530(3) 0.08418(18) 0.8430(3) 0.0516(10) Uani 1 1 d . . . . .
C100 C 1.3128(3) 0.07138(18) 0.9075(3) 0.0379(10) Uani 1 1 d . . . . .
C101 C 1.3919(3) 0.05475(18) 0.9909(3) 0.0385(10) Uani 1 1 d . . . . .
H10D H 1.4453 0.0370 0.9695 0.058 Uiso 1 1 calc R U . . .
H10E H 1.3672 0.0266 1.0297 0.058 Uiso 1 1 calc R U . . .
H10F H 1.4159 0.0895 1.0290 0.058 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
C1 O1 1.288(4) . ?
C1 C2 1.368(4) . ?
C1 C1 1.519(6) 2 ?
C2 C3 1.412(4) . ?
C2 Cl1 1.723(3) . ?
C3 O2 1.244(4) . ?
C3 C3 1.542(6) 2 ?
C4 O3 1.277(4) . ?
C4 C5 1.376(4) . ?
C4 C7 1.516(4) 2 ?
C5 C6 1.408(4) . ?
C5 Cl2 1.718(3) . ?
C6 O4 1.257(4) 3_445 ?
C6 C9 1.542(5) . ?
C7 O5 1.289(4) . ?
C7 C8 1.382(4) . ?
C7 C4 1.515(4) 2 ?
C8 C9 1.402(4) 2 ?
C8 Cl3 1.726(3) . ?
C9 O6 1.252(4) 4_445 ?
C9 C8 1.402(4) 2 ?
C10 C11 1.498(6) . ?
C11 O7 1.296(4) . ?
C11 C12 1.355(6) . ?
C12 C13 1.415(6) . ?
C13 N1 1.302(5) . ?
C13 C14 1.515(6) . ?
C15 N1 1.472(5) . ?
C15 C16 1.520(5) . ?
C16 N2 1.472(5) . ?
C17 N2 1.477(4) . ?
C17 C17 1.493(8) 2_756 ?
N1 Fe1 2.110(3) . ?
N2 Fe1 2.172(3) . ?
O1 Cr1 1.971(2) . ?
O2 Mn1 2.186(2) . ?
O3 Cr1 1.971(2) . ?
O4 C6 1.257(4) 3 ?
O4 Mn1 2.172(2) . ?
O5 Cr1 1.974(2) . ?
O6 C9 1.252(4) 4_455 ?
O6 Mn1 2.186(2) . ?
O7 Fe1 1.939(3) . ?
Cr1 O1 1.971(2) 2 ?
Cr1 O3 1.971(2) 2 ?
Cr1 O5 1.974(2) 2 ?
Mn1 O4 2.172(2) 2 ?
Mn1 O2 2.186(2) 2 ?
Mn1 O6 2.186(2) 2 ?
Fe1 O7 1.939(3) 2_756 ?
Fe1 N1 2.110(3) 2_756 ?
Fe1 N2 2.172(3) 2_756 ?
N100 C100 1.128(5) . ?
C100 C101 1.473(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 124.8(3) . . ?
O1 C1 C1 114.23(18) . 2 ?
C2 C1 C1 120.92(19) . 2 ?
C1 C2 C3 119.6(3) . . ?
C1 C2 Cl1 120.4(3) . . ?
C3 C2 Cl1 120.0(2) . . ?
O2 C3 C2 124.7(3) . . ?
O2 C3 C3 115.94(18) . 2 ?
C2 C3 C3 119.32(19) . 2 ?
O3 C4 C5 124.4(3) . . ?
O3 C4 C7 114.5(3) . 2 ?
C5 C4 C7 121.1(3) . 2 ?
C4 C5 C6 119.4(3) . . ?
C4 C5 Cl2 121.0(3) . . ?
C6 C5 Cl2 119.6(2) . . ?
O4 C6 C5 124.8(3) 3_445 . ?
O4 C6 C9 115.7(3) 3_445 . ?
C5 C6 C9 119.5(3) . . ?
O5 C7 C8 125.2(3) . . ?
O5 C7 C4 114.2(3) . 2 ?
C8 C7 C4 120.6(3) . 2 ?
C7 C8 C9 119.5(3) . 2 ?
C7 C8 Cl3 120.8(2) . . ?
C9 C8 Cl3 119.6(2) 2 . ?
O6 C9 C8 125.2(3) 4_445 2 ?
O6 C9 C6 115.2(3) 4_445 . ?
C8 C9 C6 119.7(3) 2 . ?
O7 C11 C12 124.8(4) . . ?
O7 C11 C10 114.9(4) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 C13 126.5(4) . . ?
N1 C13 C12 123.5(4) . . ?
N1 C13 C14 119.6(4) . . ?
C12 C13 C14 116.8(4) . . ?
N1 C15 C16 109.1(3) . . ?
N2 C16 C15 109.5(3) . . ?
N2 C17 C17 108.2(3) . 2_756 ?
C13 N1 C15 117.9(3) . . ?
C13 N1 Fe1 125.9(3) . . ?
C15 N1 Fe1 116.1(2) . . ?
C16 N2 C17 113.2(3) . . ?
C16 N2 Fe1 106.3(2) . . ?
C17 N2 Fe1 110.6(2) . . ?
C1 O1 Cr1 114.8(2) . . ?
C3 O2 Mn1 117.0(2) . . ?
C4 O3 Cr1 115.0(2) . . ?
C6 O4 Mn1 117.6(2) 3 . ?
C7 O5 Cr1 114.6(2) . . ?
C9 O6 Mn1 117.6(2) 4_455 . ?
C11 O7 Fe1 131.2(3) . . ?
O1 Cr1 O3 91.43(9) . . ?
O1 Cr1 O1 81.72(13) . 2 ?
O3 Cr1 O1 93.43(9) . 2 ?
O1 Cr1 O3 93.43(9) . 2 ?
O3 Cr1 O3 173.57(13) . 2 ?
O1 Cr1 O3 91.43(9) 2 2 ?
O1 Cr1 O5 91.14(9) . . ?
O3 Cr1 O5 94.26(9) . . ?
O1 Cr1 O5 169.63(9) 2 . ?
O3 Cr1 O5 81.45(9) 2 . ?
O1 Cr1 O5 169.63(9) . 2 ?
O3 Cr1 O5 81.45(9) . 2 ?
O1 Cr1 O5 91.14(9) 2 2 ?
O3 Cr1 O5 94.26(9) 2 2 ?
O5 Cr1 O5 96.87(13) . 2 ?
O4 Mn1 O4 100.14(13) 2 . ?
O4 Mn1 O2 95.31(9) 2 2 ?
O4 Mn1 O2 158.86(9) . 2 ?
O4 Mn1 O2 158.86(9) 2 . ?
O4 Mn1 O2 95.31(9) . . ?
O2 Mn1 O2 74.01(12) 2 . ?
O4 Mn1 O6 97.61(9) 2 2 ?
O4 Mn1 O6 73.84(8) . 2 ?
O2 Mn1 O6 89.94(9) 2 2 ?
O2 Mn1 O6 100.51(9) . 2 ?
O4 Mn1 O6 73.84(8) 2 . ?
O4 Mn1 O6 97.61(9) . . ?
O2 Mn1 O6 100.51(9) 2 . ?
O2 Mn1 O6 89.94(9) . . ?
O6 Mn1 O6 166.95(13) 2 . ?
O7 Fe1 O7 102.74(17) 2_756 . ?
O7 Fe1 N1 94.07(11) 2_756 . ?
O7 Fe1 N1 87.88(11) . . ?
O7 Fe1 N1 87.88(11) 2_756 2_756 ?
O7 Fe1 N1 94.08(11) . 2_756 ?
N1 Fe1 N1 176.88(15) . 2_756 ?
O7 Fe1 N2 91.65(12) 2_756 . ?
O7 Fe1 N2 160.06(11) . . ?
N1 Fe1 N2 77.28(11) . . ?
N1 Fe1 N2 100.25(11) 2_756 . ?
O7 Fe1 N2 160.06(11) 2_756 2_756 ?
O7 Fe1 N2 91.65(12) . 2_756 ?
N1 Fe1 N2 100.25(11) . 2_756 ?
N1 Fe1 N2 77.28(11) 2_756 2_756 ?
N2 Fe1 N2 78.20(16) . 2_756 ?
N100 C100 C101 179.2(5) . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4


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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1054373'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Br6 Cr Fe Mn N6 O14'
_chemical_formula_weight         1440.96

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'
Cr Cr 0.3209 0.6236 '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'
Fe Fe 0.3463 0.8444 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.1914(5)
_cell_length_b                   23.0061(7)
_cell_length_c                   14.7880(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.703(3)
_cell_angle_gamma                90
_cell_volume                     4670.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5234
_cell_measurement_theta_min      2.9421
_cell_measurement_theta_max      26.3479

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.006
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_T_min  0.89564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35510
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         26.405
_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             4797
_reflns_number_gt                3808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
EADP restrains were used for C8-C9 and O5-O6 pairs
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+103.6805P] 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         4797
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
C1 C 0.6431(5) 0.5577(3) 0.2028(5) 0.0097(13) Uani 1 1 d . . . . .
C2 C 0.6918(5) 0.5873(3) 0.2955(4) 0.0100(13) Uani 1 1 d . . . . .
C3 C 0.7893(5) 0.5783(3) 0.3361(5) 0.0132(14) Uani 1 1 d . . . . .
C4 C 0.8447(5) 0.5418(3) 0.2948(5) 0.0114(13) Uani 1 1 d . . . . .
C5 C 0.7963(5) 0.5131(3) 0.1994(5) 0.0103(13) Uani 1 1 d . . . . .
C6 C 0.6978(5) 0.5238(3) 0.1578(4) 0.0090(12) Uani 1 1 d . . . . .
C7 C 0.5157(4) 0.7407(3) 0.2044(5) 0.0099(13) Uani 1 1 d . . . . .
C8 C 1.0273(5) 0.2920(3) 0.1609(4) 0.0094(9) Uani 1 1 d . . . . .
C9 C 1.0118(5) 0.3454(3) 0.2015(4) 0.0094(9) Uani 1 1 d . . . . .
C51 C 0.8259(5) 0.7224(3) 0.1773(5) 0.0197(15) Uani 1 1 d . . . . .
C52 C 0.7801(6) 0.6793(4) 0.1031(6) 0.032(2) Uani 1 1 d . . . . .
H52A H 0.8205 0.6753 0.0587 0.048 Uiso 1 1 calc R U . . .
H52B H 0.7150 0.6928 0.0701 0.048 Uiso 1 1 calc R U . . .
H52C H 0.7749 0.6415 0.1321 0.048 Uiso 1 1 calc R U . . .
C53 C 0.7841(6) 0.7353(4) 0.2461(6) 0.0268(18) Uani 1 1 d . . . . .
H53 H 0.7235 0.7169 0.2432 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8195(5) 0.7734(4) 0.3235(5) 0.0227(16) Uani 1 1 d . . . . .
C55 C 0.7551(7) 0.7833(6) 0.3896(7) 0.049(3) Uani 1 1 d . . . . .
H55A H 0.7875 0.8101 0.4393 0.074 Uiso 1 1 calc R U . . .
H55B H 0.7431 0.7462 0.4172 0.074 Uiso 1 1 calc R U . . .
H55C H 0.6929 0.8001 0.3550 0.074 Uiso 1 1 calc R U . . .
C56 C 0.9343(6) 0.8361(3) 0.4223(6) 0.0228(16) Uani 1 1 d . . . . .
H56A H 0.9291 0.8141 0.4783 0.027 Uiso 1 1 calc R U . . .
H56B H 0.8910 0.8704 0.4156 0.027 Uiso 1 1 calc R U . . .
C57 C 1.0394(6) 0.8559(3) 0.4337(5) 0.0228(16) Uani 1 1 d . . . . .
H57A H 1.0531 0.8903 0.4752 0.027 Uiso 1 1 calc R U . . .
H57B H 1.0847 0.8244 0.4626 0.027 Uiso 1 1 calc R U . . .
C58 C 1.0048(6) 0.9242(3) 0.3021(5) 0.0216(16) Uani 1 1 d . . . . .
H58A H 1.0430 0.9584 0.3313 0.026 Uiso 1 1 calc R U . . .
H58B H 0.9396 0.9262 0.3146 0.026 Uiso 1 1 calc R U . . .
N1 N 0.9042(4) 0.7989(3) 0.3385(4) 0.0170(13) Uani 1 1 d . . . . .
N2 N 1.0542(5) 0.8706(3) 0.3411(4) 0.0197(13) Uani 1 1 d . . . . .
H2 H 1.1256 0.8750 0.3469 0.024 Uiso 1 1 calc R U . . .
O1 O 0.5513(3) 0.5674(2) 0.1739(3) 0.0125(10) Uani 1 1 d . . . . .
O2 O 0.6351(3) 0.6194(2) 0.3278(3) 0.0128(10) Uani 1 1 d . . . . .
O3 O 0.9338(3) 0.5305(2) 0.3272(3) 0.0140(10) Uani 1 1 d . . . . .
O4 O 0.8508(3) 0.4810(2) 0.1669(3) 0.0121(9) Uani 1 1 d . . . . .
O5 O 0.5293(3) 0.6899(2) 0.1741(3) 0.0117(7) Uani 1 1 d . . . . .
O6 O 1.0162(3) 0.3940(2) 0.1670(3) 0.0117(7) Uani 1 1 d . . . . .
O51 O 0.9079(4) 0.7441(2) 0.1691(4) 0.0222(12) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.62446(6) 0.2500 0.0085(3) Uani 1 2 d S T P . .
Mn1 Mn 1.0000 0.46963(6) 0.2500 0.0090(3) Uani 1 2 d S T P . .
Fe1 Fe 1.0000 0.79652(6) 0.2500 0.0139(3) Uani 1 2 d S T P . .
Br1 Br 0.84821(7) 0.61510(4) 0.44814(7) 0.0383(3) Uani 1 1 d . . . . .
Br2 Br 0.64101(6) 0.49094(4) 0.04123(6) 0.0288(2) Uani 1 1 d . . . . .
Br3 Br 1.05784(7) 0.29079(4) 0.04628(6) 0.0313(2) Uani 1 1 d . . . . .
C101 C 0.6889(5) 0.9302(4) 0.0924(6) 0.0243(17) Uani 1 1 d . . . . .
C102 C 0.6110(6) 0.9473(4) 0.0101(5) 0.0233(17) Uani 1 1 d . . . . .
H10A H 0.5988 0.9155 -0.0355 0.035 Uiso 1 1 calc R U . . .
H10B H 0.6311 0.9821 -0.0183 0.035 Uiso 1 1 calc R U . . .
H10C H 0.5513 0.9556 0.0296 0.035 Uiso 1 1 calc R U . . .
N101 N 0.7470(5) 0.9174(3) 0.1548(6) 0.0350(18) 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
C1 O1 1.283(8) . ?
C1 C6 1.384(9) . ?
C1 C2 1.530(8) . ?
C2 O2 1.272(8) . ?
C2 C3 1.377(9) . ?
C3 C4 1.393(9) . ?
C3 Br1 1.859(6) . ?
C4 O3 1.260(8) . ?
C4 C5 1.551(9) . ?
C5 O4 1.250(8) . ?
C5 C6 1.399(9) . ?
C6 Br2 1.867(6) . ?
C7 O5 1.283(8) . ?
C7 C8 1.372(9) 3_455 ?
C7 C7 1.526(12) 2_655 ?
C8 C7 1.372(9) 3_545 ?
C8 C9 1.410(9) . ?
C8 Br3 1.853(6) . ?
C9 O6 1.237(8) . ?
C9 C9 1.553(12) 2_755 ?
C51 O51 1.300(9) . ?
C51 C53 1.334(11) . ?
C51 C52 1.499(11) . ?
C53 C54 1.428(12) . ?
C54 N1 1.304(10) . ?
C54 C55 1.516(11) . ?
C56 N1 1.477(10) . ?
C56 C57 1.527(11) . ?
C57 N2 1.477(10) . ?
C58 N2 1.462(9) . ?
C58 C58 1.511(15) 2_755 ?
N1 Fe1 2.114(6) . ?
N2 Fe1 2.188(6) . ?
O1 Cr1 1.985(5) . ?
O2 Cr1 1.973(5) . ?
O3 Mn1 2.166(5) . ?
O4 Mn1 2.177(4) . ?
O5 Cr1 1.985(5) . ?
O6 Mn1 2.176(5) . ?
O51 Fe1 1.950(5) . ?
Cr1 O2 1.973(5) 2_655 ?
Cr1 O1 1.985(5) 2_655 ?
Cr1 O5 1.985(5) 2_655 ?
Mn1 O3 2.166(5) 2_755 ?
Mn1 O6 2.176(5) 2_755 ?
Mn1 O4 2.177(4) 2_755 ?
Fe1 O51 1.950(5) 2_755 ?
Fe1 N1 2.114(6) 2_755 ?
Fe1 N2 2.188(6) 2_755 ?
C101 N101 1.110(11) . ?
C101 C102 1.475(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 125.7(6) . . ?
O1 C1 C2 114.3(6) . . ?
C6 C1 C2 120.0(6) . . ?
O2 C2 C3 125.9(6) . . ?
O2 C2 C1 114.2(5) . . ?
C3 C2 C1 119.9(6) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 Br1 119.7(5) . . ?
C4 C3 Br1 119.3(5) . . ?
O3 C4 C3 125.5(6) . . ?
O3 C4 C5 115.4(6) . . ?
C3 C4 C5 119.1(6) . . ?
O4 C5 C6 125.6(6) . . ?
O4 C5 C4 115.2(6) . . ?
C6 C5 C4 119.2(6) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 Br2 120.6(5) . . ?
C5 C6 Br2 118.9(5) . . ?
O5 C7 C8 124.9(6) . 3_455 ?
O5 C7 C7 114.3(3) . 2_655 ?
C8 C7 C7 120.8(4) 3_455 2_655 ?
C7 C8 C9 119.9(6) 3_545 . ?
C7 C8 Br3 120.0(5) 3_545 . ?
C9 C8 Br3 120.0(5) . . ?
O6 C9 C8 125.6(6) . . ?
O6 C9 C9 115.3(3) . 2_755 ?
C8 C9 C9 119.2(4) . 2_755 ?
O51 C51 C53 124.5(7) . . ?
O51 C51 C52 114.7(7) . . ?
C53 C51 C52 120.7(7) . . ?
C51 C53 C54 127.8(7) . . ?
N1 C54 C53 122.3(7) . . ?
N1 C54 C55 120.2(8) . . ?
C53 C54 C55 117.5(7) . . ?
N1 C56 C57 109.4(6) . . ?
N2 C57 C56 109.3(6) . . ?
N2 C58 C58 108.2(5) . 2_755 ?
C54 N1 C56 117.5(6) . . ?
C54 N1 Fe1 126.3(5) . . ?
C56 N1 Fe1 116.0(5) . . ?
C58 N2 C57 113.1(6) . . ?
C58 N2 Fe1 110.9(5) . . ?
C57 N2 Fe1 106.3(4) . . ?
C1 O1 Cr1 114.4(4) . . ?
C2 O2 Cr1 115.4(4) . . ?
C4 O3 Mn1 117.4(4) . . ?
C5 O4 Mn1 117.6(4) . . ?
C7 O5 Cr1 115.0(4) . . ?
C9 O6 Mn1 117.8(4) . . ?
C51 O51 Fe1 131.1(5) . . ?
O2 Cr1 O2 173.3(3) . 2_655 ?
O2 Cr1 O1 94.15(19) . 2_655 ?
O2 Cr1 O1 81.38(18) 2_655 2_655 ?
O2 Cr1 O1 81.38(18) . . ?
O2 Cr1 O1 94.15(19) 2_655 . ?
O1 Cr1 O1 97.1(3) 2_655 . ?
O2 Cr1 O5 93.6(2) . . ?
O2 Cr1 O5 91.52(19) 2_655 . ?
O1 Cr1 O5 169.36(18) 2_655 . ?
O1 Cr1 O5 91.26(19) . . ?
O2 Cr1 O5 91.51(19) . 2_655 ?
O2 Cr1 O5 93.6(2) 2_655 2_655 ?
O1 Cr1 O5 91.26(18) 2_655 2_655 ?
O1 Cr1 O5 169.36(18) . 2_655 ?
O5 Cr1 O5 81.2(3) . 2_655 ?
O3 Mn1 O3 99.5(3) . 2_755 ?
O3 Mn1 O6 95.59(18) . 2_755 ?
O3 Mn1 O6 159.50(17) 2_755 2_755 ?
O3 Mn1 O6 159.50(17) . . ?
O3 Mn1 O6 95.59(18) 2_755 . ?
O6 Mn1 O6 73.7(2) 2_755 . ?
O3 Mn1 O4 96.59(17) . 2_755 ?
O3 Mn1 O4 74.30(17) 2_755 2_755 ?
O6 Mn1 O4 90.28(17) 2_755 2_755 ?
O6 Mn1 O4 100.83(18) . 2_755 ?
O3 Mn1 O4 74.31(17) . . ?
O3 Mn1 O4 96.59(17) 2_755 . ?
O6 Mn1 O4 100.83(18) 2_755 . ?
O6 Mn1 O4 90.28(17) . . ?
O4 Mn1 O4 166.2(3) 2_755 . ?
O51 Fe1 O51 103.5(3) . 2_755 ?
O51 Fe1 N1 87.7(2) . . ?
O51 Fe1 N1 94.1(2) 2_755 . ?
O51 Fe1 N1 94.1(2) . 2_755 ?
O51 Fe1 N1 87.7(2) 2_755 2_755 ?
N1 Fe1 N1 177.1(3) . 2_755 ?
O51 Fe1 N2 91.6(2) . 2_755 ?
O51 Fe1 N2 159.4(2) 2_755 2_755 ?
N1 Fe1 N2 100.4(2) . 2_755 ?
N1 Fe1 N2 77.3(2) 2_755 2_755 ?
O51 Fe1 N2 159.4(2) . . ?
O51 Fe1 N2 91.6(2) 2_755 . ?
N1 Fe1 N2 77.3(2) . . ?
N1 Fe1 N2 100.4(2) 2_755 . ?
N2 Fe1 N2 77.6(3) 2_755 . ?
N101 C101 C102 179.4(9) . . ?

_refine_diff_density_max         1.753
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.212

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1054374'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Br6 Cr Ga Mn N6 O14'
_chemical_formula_weight         1454.77

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'
Cr Cr 0.3209 0.6236 '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'
Ga Ga 0.2307 1.6083 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.1613(4)
_cell_length_b                   23.0839(6)
_cell_length_c                   14.8676(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.296(3)
_cell_angle_gamma                90
_cell_volume                     4709.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4696
_cell_measurement_theta_min      3.1830
_cell_measurement_theta_max      21.7110

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.220
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_T_min  0.75481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59295
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4825
_reflns_number_gt                3197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²] 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         4825
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.1556(5) 0.4584(3) 0.7058(5) 0.0214(15) Uani 1 1 d . . . . .
C2 C 0.2109(5) 0.4216(3) 0.6641(4) 0.0197(15) Uani 1 1 d . . . . .
C3 C 0.3088(5) 0.4128(3) 0.7052(5) 0.0209(15) Uani 1 1 d . . . . .
C4 C 0.3573(5) 0.4424(3) 0.7973(4) 0.0182(14) Uani 1 1 d . . . . .
C5 C 0.3028(4) 0.4763(3) 0.8419(4) 0.0153(14) Uani 1 1 d . . . . .
C6 C 0.2039(5) 0.4873(3) 0.8006(5) 0.0221(15) Uani 1 1 d . . . . .
C7 C 0.0111(5) 0.6552(3) 0.7015(5) 0.0214(15) Uani 1 1 d . . . . .
C8 C 0.0278(5) 0.7086(3) 0.6620(4) 0.0197(15) Uani 1 1 d . . . . .
C9 C 0.5159(5) 0.2600(3) 0.7044(5) 0.0202(15) Uani 1 1 d . . . . .
C10 C -0.1678(5) 0.7237(3) 0.1810(5) 0.0253(16) Uani 1 1 d . . . . .
C11 C -0.2108(6) 0.7380(3) 0.2491(5) 0.0349(19) Uani 1 1 d . . . . .
H11 H -0.2727 0.7211 0.2458 0.042 Uiso 1 1 calc R U . . .
C12 C -0.1744(5) 0.7749(3) 0.3240(5) 0.0340(19) Uani 1 1 d . . . . .
C13 C -0.0558(5) 0.8362(3) 0.4223(5) 0.0335(18) Uani 1 1 d . . . . .
H13A H -0.0595 0.8136 0.4779 0.040 Uiso 1 1 calc R U . . .
H13B H -0.0977 0.8709 0.4189 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0481(6) 0.8543(3) 0.4291(5) 0.0344(19) Uani 1 1 d . . . . .
H14A H 0.0645 0.8880 0.4711 0.041 Uiso 1 1 calc R U . . .
H14B H 0.0926 0.8221 0.4557 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0104(6) 0.9237(3) 0.3005(5) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.0512 0.9268 0.3203 0.046 Uiso 1 1 calc R U . . .
H15B H 0.0516 0.9575 0.3255 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2149(6) 0.6808(4) 0.1087(6) 0.044(2) Uani 1 1 d . . . . .
H16A H -0.1746 0.6757 0.0644 0.065 Uiso 1 1 calc R U . . .
H16B H -0.2795 0.6949 0.0759 0.065 Uiso 1 1 calc R U . . .
H16C H -0.2216 0.6436 0.1383 0.065 Uiso 1 1 calc R U . . .
C17 C -0.2367(6) 0.7853(4) 0.3926(6) 0.055(3) Uani 1 1 d . . . . .
H17A H -0.2026 0.8118 0.4414 0.083 Uiso 1 1 calc R U . . .
H17B H -0.2485 0.7484 0.4206 0.083 Uiso 1 1 calc R U . . .
H17C H -0.2991 0.8025 0.3600 0.083 Uiso 1 1 calc R U . . .
C100 C 0.3895(6) 0.9476(3) 0.4898(5) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.4490 0.9257 0.4911 0.057 Uiso 1 1 calc R U . . .
H10B H 0.3677 0.9395 0.5462 0.057 Uiso 1 1 calc R U . . .
H10C H 0.4027 0.9892 0.4866 0.057 Uiso 1 1 calc R U . . .
C101 C 0.3140(6) 0.9308(3) 0.4092(6) 0.037(2) Uani 1 1 d . . . . .
N1 N -0.0896(4) 0.8007(2) 0.3385(4) 0.0252(14) Uani 1 1 d . . . . .
N2 N 0.0617(4) 0.8694(2) 0.3376(4) 0.0254(14) Uani 1 1 d . . . . .
H2 H 0.1328 0.8729 0.3404 0.031 Uiso 1 1 calc R U . . .
N100 N 0.2551(5) 0.9186(3) 0.3442(5) 0.0466(19) Uani 1 1 d . . . . .
O1 O 0.0668(3) 0.46993(19) 0.6731(3) 0.0246(11) Uani 1 1 d . . . . .
O2 O 0.1490(3) 0.51861(19) 0.8326(3) 0.0202(10) Uani 1 1 d . . . . .
O3 O 0.3652(3) 0.38024(19) 0.6730(3) 0.0225(11) Uani 1 1 d . . . . .
O4 O 0.4489(3) 0.43246(18) 0.8258(3) 0.0205(10) Uani 1 1 d . . . . .
O5 O 0.5302(3) 0.31075(18) 0.6748(3) 0.0214(10) Uani 1 1 d . . . . .
O6 O 0.0159(3) 0.60695(19) 0.6672(3) 0.0229(11) Uani 1 1 d . . . . .
O7 O -0.0858(3) 0.7433(2) 0.1699(3) 0.0283(12) Uani 1 1 d . . . . .
Cr Cr 0.5000 0.37540(6) 0.7500 0.0188(4) Uani 1 2 d S T P . .
Mn Mn 0.0000 0.53113(6) 0.7500 0.0205(3) Uani 1 2 d S T P . .
Ga Ga 0.0000 0.79845(4) 0.2500 0.0215(3) Uani 1 2 d S T P . .
Br1 Br 0.15247(5) 0.38452(3) 0.55185(5) 0.0343(2) Uani 1 1 d . . . . .
Br2 Br 0.35926(5) 0.50926(3) 0.95839(5) 0.02431(19) Uani 1 1 d . . . . .
Br3 Br 0.05966(6) 0.70964(3) 0.54628(5) 0.0284(2) 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
C1 O1 1.259(8) . ?
C1 C2 1.400(9) . ?
C1 C6 1.557(9) . ?
C2 C3 1.384(9) . ?
C2 Br1 1.876(6) . ?
C3 O3 1.273(7) . ?
C3 C4 1.533(9) . ?
C4 O4 1.283(7) . ?
C4 C5 1.378(9) . ?
C5 C6 1.407(9) . ?
C5 Br2 1.880(6) . ?
C6 O2 1.239(8) . ?
C7 O6 1.234(7) . ?
C7 C8 1.410(9) . ?
C7 C7 1.551(13) 2_556 ?
C8 C9 1.372(9) 3_455 ?
C8 Br3 1.884(6) . ?
C9 O5 1.286(7) . ?
C9 C8 1.372(9) 3_545 ?
C9 C9 1.531(13) 2_656 ?
C10 O7 1.293(8) . ?
C10 C11 1.344(10) . ?
C10 C16 1.494(10) . ?
C11 C12 1.396(10) . ?
C12 N1 1.311(9) . ?
C12 C17 1.524(10) . ?
C13 N1 1.469(9) . ?
C13 C14 1.508(10) . ?
C14 N2 1.464(9) . ?
C15 C15 1.457(15) 2 ?
C15 N2 1.484(8) . ?
C100 C101 1.448(11) . ?
C101 N100 1.144(10) . ?
N1 Ga 2.041(6) . ?
N2 Ga 2.140(5) . ?
O1 Mn 2.175(4) . ?
O2 Mn 2.183(4) . ?
O3 Cr 1.972(4) . ?
O4 Cr 1.983(4) . ?
O5 Cr 1.974(4) . ?
O6 Mn 2.183(4) . ?
O7 Ga 1.949(5) . ?
Cr O3 1.972(4) 2_656 ?
Cr O5 1.974(4) 2_656 ?
Cr O4 1.983(4) 2_656 ?
Mn O1 2.175(4) 2_556 ?
Mn O2 2.183(4) 2_556 ?
Mn O6 2.183(4) 2_556 ?
Ga O7 1.949(5) 2 ?
Ga N1 2.041(6) 2 ?
Ga N2 2.140(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 124.9(6) . . ?
O1 C1 C6 115.6(6) . . ?
C2 C1 C6 119.5(6) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 Br1 120.0(5) . . ?
C1 C2 Br1 119.9(5) . . ?
O3 C3 C2 124.9(6) . . ?
O3 C3 C4 114.5(5) . . ?
C2 C3 C4 120.5(6) . . ?
O4 C4 C5 125.8(6) . . ?
O4 C4 C3 114.1(5) . . ?
C5 C4 C3 120.1(6) . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 Br2 120.7(5) . . ?
C6 C5 Br2 118.7(5) . . ?
O2 C6 C5 126.1(6) . . ?
O2 C6 C1 114.9(6) . . ?
C5 C6 C1 119.0(6) . . ?
O6 C7 C8 125.8(6) . . ?
O6 C7 C7 115.4(4) . 2_556 ?
C8 C7 C7 118.7(4) . 2_556 ?
C9 C8 C7 120.8(6) 3_455 . ?
C9 C8 Br3 119.5(5) 3_455 . ?
C7 C8 Br3 119.6(5) . . ?
O5 C9 C8 125.7(6) . 3_545 ?
O5 C9 C9 114.1(4) . 2_656 ?
C8 C9 C9 120.2(4) 3_545 2_656 ?
O7 C10 C11 126.7(7) . . ?
O7 C10 C16 113.3(6) . . ?
C11 C10 C16 120.0(6) . . ?
C10 C11 C12 127.1(7) . . ?
N1 C12 C11 123.5(7) . . ?
N1 C12 C17 118.4(7) . . ?
C11 C12 C17 118.1(7) . . ?
N1 C13 C14 108.6(6) . . ?
N2 C14 C13 110.8(6) . . ?
C15 C15 N2 109.8(5) 2 . ?
N100 C101 C100 178.3(9) . . ?
C12 N1 C13 119.1(6) . . ?
C12 N1 Ga 124.9(5) . . ?
C13 N1 Ga 115.9(4) . . ?
C14 N2 C15 112.5(6) . . ?
C14 N2 Ga 104.8(4) . . ?
C15 N2 Ga 109.4(4) . . ?
C1 O1 Mn 117.2(4) . . ?
C6 O2 Mn 118.2(4) . . ?
C3 O3 Cr 115.0(4) . . ?
C4 O4 Cr 114.4(4) . . ?
C9 O5 Cr 114.9(4) . . ?
C7 O6 Mn 117.8(4) . . ?
C10 O7 Ga 126.5(5) . . ?
O3 Cr O3 173.5(3) . 2_656 ?
O3 Cr O5 93.29(18) . 2_656 ?
O3 Cr O5 91.61(18) 2_656 2_656 ?
O3 Cr O5 91.61(18) . . ?
O3 Cr O5 93.30(18) 2_656 . ?
O5 Cr O5 81.8(3) 2_656 . ?
O3 Cr O4 93.97(18) . 2_656 ?
O3 Cr O4 81.69(18) 2_656 2_656 ?
O5 Cr O4 169.98(18) 2_656 2_656 ?
O5 Cr O4 91.14(18) . 2_656 ?
O3 Cr O4 81.69(18) . . ?
O3 Cr O4 93.97(18) 2_656 . ?
O5 Cr O4 91.14(18) 2_656 . ?
O5 Cr O4 169.98(18) . . ?
O4 Cr O4 96.7(3) 2_656 . ?
O1 Mn O1 99.0(2) 2_556 . ?
O1 Mn O2 73.99(17) 2_556 2_556 ?
O1 Mn O2 95.96(17) . 2_556 ?
O1 Mn O2 95.96(17) 2_556 . ?
O1 Mn O2 73.99(16) . . ?
O2 Mn O2 164.8(2) 2_556 . ?
O1 Mn O6 96.06(17) 2_556 2_556 ?
O1 Mn O6 159.36(17) . 2_556 ?
O2 Mn O6 101.74(17) 2_556 2_556 ?
O2 Mn O6 90.51(16) . 2_556 ?
O1 Mn O6 159.36(17) 2_556 . ?
O1 Mn O6 96.06(17) . . ?
O2 Mn O6 90.51(16) 2_556 . ?
O2 Mn O6 101.74(17) . . ?
O6 Mn O6 73.4(2) 2_556 . ?
O7 Ga O7 98.5(3) . 2 ?
O7 Ga N1 90.9(2) . 2 ?
O7 Ga N1 91.0(2) 2 2 ?
O7 Ga N1 91.0(2) . . ?
O7 Ga N1 90.9(2) 2 . ?
N1 Ga N1 177.0(3) 2 . ?
O7 Ga N2 166.1(2) . . ?
O7 Ga N2 91.6(2) 2 . ?
N1 Ga N2 98.4(2) 2 . ?
N1 Ga N2 79.3(2) . . ?
O7 Ga N2 91.6(2) . 2 ?
O7 Ga N2 166.1(2) 2 2 ?
N1 Ga N2 79.3(2) 2 2 ?
N1 Ga N2 98.4(2) . 2 ?
N2 Ga N2 80.1(3) . 2 ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.175

_shelxl_version_number           2013-4

