# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1057205'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_audit_creation_date             2015-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H24 Br2 Mn2 N4 O14, 6(C6 H6)'
_chemical_formula_sum            'C70 H60 Br2 Mn2 N4 O14'
_chemical_formula_weight         1450.92
_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'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8813(3)
_cell_length_b                   12.6032(7)
_cell_length_c                   14.2018(7)
_cell_angle_alpha                99.250(4)
_cell_angle_beta                 102.363(4)
_cell_angle_gamma                94.534(4)
_cell_volume                     1693.31(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.9
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2004)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur CCD Diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3264
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Mn-C17 = Mn-C17'
 1.82 with sigma of 0.01
 C17-O7 = C17'-O7'
 1.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17')
Uanis(O7) = Uanis(O7')
4. Others
 Sof(Br1)=Sof(C17)=Sof(O7)=FVAR(1)
 Sof(Br1')=Sof(C17')=Sof(O7')=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C29(H29), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C34(H34), C33(H33), C32(H32),
 C31(H31), C30(H30), C35(H35)
5.c Fitted hexagon refined as free rotating group:
 C18(C23,C22,C21,C20,C19), C29(C24,C25,C26,C27,C28), C34(C33,C32,C31,C30,C35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.7942(3) 0.7569(2) 0.0716(3) 0.0213(8) Uani 1 d . . .
H1 H 0.7076 0.7154 0.0547 0.026 Uiso 1 calc . . R
C2 C 0.8606(3) 0.7708(2) -0.0014(3) 0.0229(9) Uani 1 d . . .
H2 H 0.8199 0.7385 -0.0660 0.027 Uiso 1 calc . . R
C3 C 0.9894(3) 0.8335(2) 0.0214(3) 0.0224(9) Uani 1 d . . .
C4 C 1.0461(3) 0.8778(3) 0.1187(3) 0.0264(9) Uani 1 d . . .
H4 H 1.1321 0.9203 0.1369 0.032 Uiso 1 calc . . R
C5 C 0.9744(3) 0.8587(3) 0.1888(3) 0.0261(9) Uani 1 d . . .
H5 H 1.0151 0.8874 0.2542 0.031 Uiso 1 calc . . R
C6 C 1.0581(3) 0.8481(3) -0.0595(3) 0.0265(9) Uani 1 d . . .
C7 C 1.2435(3) 0.9478(3) -0.1022(3) 0.0317(10) Uani 1 d . . .
H7A H 1.2675 1.0254 -0.0938 0.038 Uiso 1 calc . . R
H7B H 1.1839 0.9228 -0.1671 0.038 Uiso 1 calc . . R
C8 C 1.3734(3) 0.8932(2) -0.0929(3) 0.0311(9) Uani 1 d . . .
H8A H 1.4288 0.9167 -0.1361 0.037 Uiso 1 calc . . R
H8B H 1.4288 0.9117 -0.0261 0.037 Uiso 1 calc . . R
C9 C 0.7763(3) 0.5548(3) 0.1981(3) 0.0258(9) Uani 1 d . . .
H9 H 0.8690 0.5837 0.2085 0.031 Uiso 1 calc . . R
C10 C 0.7439(3) 0.4445(3) 0.1696(2) 0.0232(9) Uani 1 d . . .
H10 H 0.8133 0.4007 0.1608 0.028 Uiso 1 calc . . R
C11 C 0.6070(3) 0.3993(2) 0.1540(2) 0.0208(8) Uani 1 d . . .
C12 C 0.5082(3) 0.4686(3) 0.1653(3) 0.0289(9) Uani 1 d . . .
H12 H 0.4147 0.4414 0.1538 0.035 Uiso 1 calc . . R
C13 C 0.5480(3) 0.5772(3) 0.1934(3) 0.0274(9) Uani 1 d . . .
H13 H 0.4793 0.6223 0.2004 0.033 Uiso 1 calc . . R
C14 C 0.5609(3) 0.2809(3) 0.1284(2) 0.0236(9) Uani 1 d . . .
C15 C 0.6296(3) 0.7741(3) 0.3621(3) 0.0284(9) Uani 1 d A . .
C16 C 0.7686(3) 0.9310(3) 0.3191(3) 0.0284(9) Uani 1 d A . .
C18 C 0.7562(5) 0.4954(2) 0.4228(2) 0.0700(15) Uani 1 d . . .
H18 H 0.7936 0.5677 0.4351 0.084 Uiso 1 calc . . R
C23 C 0.8417(3) 0.4142(4) 0.4108(2) 0.0722(15) Uani 1 d . . G
H23 H 0.9362 0.4322 0.4152 0.087 Uiso 1 calc . . R
C22 C 0.7859(4) 0.3062(3) 0.3923(2) 0.0699(15) Uani 1 d . . G
H22 H 0.8431 0.2518 0.3843 0.084 Uiso 1 calc . . R
C21 C 0.6446(4) 0.2793(2) 0.3857(2) 0.0685(15) Uani 1 d . . G
H21 H 0.6072 0.2070 0.3734 0.082 Uiso 1 calc . . R
C20 C 0.5591(3) 0.3605(4) 0.3977(2) 0.0695(15) Uani 1 d . . G
H20 H 0.4645 0.3426 0.3933 0.083 Uiso 1 calc . . R
C19 C 0.6149(4) 0.4686(3) 0.4162(2) 0.0720(15) Uani 1 d . . G
H19 H 0.5577 0.5229 0.4242 0.086 Uiso 1 calc . . R
C29 C 0.2205(2) 0.67573(18) 0.2358(3) 0.0595(15) Uani 1 d . . .
H29 H 0.2511 0.7489 0.2426 0.071 Uiso 1 calc . . R
C24 C 0.1686(3) 0.6134(3) 0.1429(2) 0.0572(13) Uani 1 d . . G
H24 H 0.1644 0.6449 0.0876 0.069 Uiso 1 calc . . R
C25 C 0.1229(2) 0.5041(3) 0.1328(2) 0.0489(12) Uani 1 d . . G
H25 H 0.0881 0.4625 0.0707 0.059 Uiso 1 calc . . R
C26 C 0.1291(2) 0.45714(19) 0.2155(3) 0.0558(13) Uani 1 d . . G
H26 H 0.0985 0.3840 0.2087 0.067 Uiso 1 calc . . R
C27 C 0.1811(3) 0.5194(3) 0.3083(2) 0.0671(14) Uani 1 d . . G
H27 H 0.1853 0.4880 0.3636 0.080 Uiso 1 calc . . R
C28 C 0.2268(2) 0.6287(3) 0.3185(2) 0.0697(16) Uani 1 d . . G
H28 H 0.2616 0.6704 0.3806 0.084 Uiso 1 calc . . R
C34 C 0.7410(4) 1.0206(2) 0.5803(2) 0.0626(14) Uani 1 d . . .
H34 H 0.7367 1.0713 0.5392 0.075 Uiso 1 calc . . R
C33 C 0.6472(3) 1.0164(2) 0.6403(3) 0.0665(15) Uani 1 d . . G
H33 H 0.5802 1.0643 0.6393 0.080 Uiso 1 calc . . R
C32 C 0.6535(3) 0.9405(3) 0.7017(2) 0.0654(14) Uani 1 d . . G
H32 H 0.5908 0.9377 0.7418 0.078 Uiso 1 calc . . R
C31 C 0.7536(4) 0.8689(2) 0.7031(2) 0.0654(14) Uani 1 d . . G
H31 H 0.7579 0.8182 0.7442 0.078 Uiso 1 calc . . R
C30 C 0.8474(3) 0.8731(2) 0.6431(3) 0.0651(15) Uani 1 d . . G
H30 H 0.9144 0.8252 0.6441 0.078 Uiso 1 calc . . R
C35 C 0.8411(3) 0.9489(3) 0.5817(2) 0.0619(14) Uani 1 d . . G
H35 H 0.9038 0.9518 0.5416 0.074 Uiso 1 calc . . R
N1 N 0.8475(2) 0.8001(2) 0.1666(2) 0.0221(7) Uani 1 d A . .
N2 N 0.6812(2) 0.6230(2) 0.2117(2) 0.0226(7) Uani 1 d A . .
O1 O 1.0185(2) 0.7985(2) -0.14212(19) 0.0412(7) Uani 1 d . . .
O2 O 1.1694(2) 0.92406(16) -0.02877(17) 0.0285(6) Uani 1 d . . .
O3 O 0.66688(19) 0.22248(16) 0.11930(16) 0.0244(6) Uani 1 d . . .
O4 O 0.4430(2) 0.24231(17) 0.11891(18) 0.0352(7) Uani 1 d . . .
O5 O 0.5659(2) 0.7665(2) 0.4191(2) 0.0430(8) Uani 1 d . . .
O6 O 0.7871(2) 1.0229(2) 0.34760(19) 0.0454(7) Uani 1 d . . .
Mn Mn 0.73331(5) 0.78767(4) 0.27246(4) 0.02468(18) Uani 1 d . . D
Br1 Br 0.52152(5) 0.83191(5) 0.15658(5) 0.02785(19) Uani 0.8233(15) d A 1 .
C17 C 0.8850(8) 0.7687(8) 0.3597(6) 0.043(3) Uani 0.8233(15) d A 1 D
O7 O 0.9740(8) 0.7534(7) 0.4196(6) 0.099(5) Uani 0.8233(15) d A 1 D
Br1' Br 0.9435(8) 0.7516(4) 0.3953(6) 0.0437(15) Uani 0.177(2) d A 2 .
C17' C 0.5746(17) 0.817(2) 0.1949(17) 0.043(3) Uani 0.177(2) d A 2 D
O7' O 0.484(2) 0.848(2) 0.143(2) 0.099(5) Uani 0.177(2) d A 2 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 H1 0.9300 . ?
C1 C2 1.367(4) . ?
C1 N1 1.345(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 C4 1.381(4) . ?
C3 C6 1.482(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.351(4) . ?
C6 O1 1.204(4) . ?
C6 O2 1.345(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.494(4) . ?
C7 O2 1.451(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O3 1.447(3) 2_765 ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C9 N2 1.346(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 C12 1.378(4) . ?
C11 C14 1.488(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(4) . ?
C13 H13 0.9300 . ?
C13 N2 1.348(4) . ?
C14 O3 1.344(3) . ?
C14 O4 1.198(3) . ?
C15 O5 1.138(4) . ?
C15 Mn 1.817(4) . ?
C16 O6 1.150(4) . ?
C16 Mn 1.800(4) . ?
C18 H18 0.9300 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C34 C35 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C35 1.3900 . ?
C35 H35 0.9300 . ?
N1 Mn 2.081(3) . ?
N2 Mn 2.094(2) . ?
O3 C8 1.447(3) 2_765 ?
Mn Br1 2.5306(7) . ?
Mn C17 1.787(5) . ?
Mn Br1' 2.533(9) . ?
Mn C17' 1.814(9) . ?
C17 O7 1.138(8) . ?
C17' O7' 1.166(10) . ?

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
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 118.4(3) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C6 124.0(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.5 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.5 . . ?
O1 C6 C3 124.1(3) . . ?
O1 C6 O2 124.6(3) . . ?
O2 C6 C3 111.3(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
O2 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
O2 C7 C8 110.3(3) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O3 C8 C7 108.1(2) 2_765 . ?
O3 C8 H8A 110.1 2_765 . ?
O3 C8 H8B 110.1 2_765 . ?
C10 C9 H9 118.3 . . ?
N2 C9 H9 118.3 . . ?
N2 C9 C10 123.5(3) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C14 124.1(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 118.2(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 118.1 . . ?
N2 C13 C12 123.7(3) . . ?
N2 C13 H13 118.1 . . ?
O3 C14 C11 112.3(3) . . ?
O4 C14 C11 123.7(3) . . ?
O4 C14 O3 124.0(3) . . ?
O5 C15 Mn 179.1(3) . . ?
O6 C16 Mn 177.9(3) . . ?
C23 C18 H18 120.0 . . ?
C23 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C24 H24 120.0 . . ?
C29 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C35 C30 C31 120.0 . . ?
C35 C30 H30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 C34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Mn 121.5(2) . . ?
C5 N1 Mn 121.6(2) . . ?
C9 N2 C13 115.9(3) . . ?
C9 N2 Mn 123.5(2) . . ?
C13 N2 Mn 120.2(2) . . ?
C6 O2 C7 116.5(3) . . ?
C14 O3 C8 114.4(2) . 2_765 ?
C15 Mn N1 178.29(13) . . ?
C15 Mn N2 90.59(13) . . ?
C15 Mn Br1 89.73(10) . . ?
C15 Mn Br1' 88.53(15) . . ?
C16 Mn C15 89.51(15) . . ?
C16 Mn N1 91.74(13) . . ?
C16 Mn N2 176.34(13) . . ?
C16 Mn Br1 86.13(10) . . ?
C16 Mn Br1' 91.35(16) . . ?
C16 Mn C17' 86.7(8) . . ?
N1 Mn N2 88.09(10) . . ?
N1 Mn Br1 89.18(7) . . ?
N1 Mn Br1' 92.62(13) . . ?
N2 Mn Br1 90.22(7) . . ?
N2 Mn Br1' 92.31(14) . . ?
Br1 Mn Br1' 176.94(13) . . ?
C17 Mn C15 89.5(3) . . ?
C17 Mn C16 88.8(3) . . ?
C17 Mn N1 91.7(3) . . ?
C17 Mn N2 94.8(3) . . ?
C17 Mn Br1 174.9(3) . . ?
C17 Mn Br1' 2.7(4) . . ?
C17 Mn C17' 173.7(9) . . ?
C17' Mn C15 86.0(9) . . ?
C17' Mn N1 92.9(9) . . ?
C17' Mn N2 89.7(8) . . ?
C17' Mn Br1 3.8(9) . . ?
C17' Mn Br1' 174.2(9) . . ?
O7 C17 Mn 174.2(10) . . ?
O7' C17' Mn 170(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
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C6 -179.4(3) . . . . ?
C1 N1 Mn C15 7(4) . . . . ?
C1 N1 Mn C16 -129.3(2) . . . . ?
C1 N1 Mn N2 47.0(2) . . . . ?
C1 N1 Mn Br1 -43.2(2) . . . . ?
C1 N1 Mn C17 141.8(4) . . . . ?
C1 N1 Mn Br1' 139.3(2) . . . . ?
C1 N1 Mn C17' -42.5(8) . . . . ?
C2 C1 N1 C5 -0.9(4) . . . . ?
C2 C1 N1 Mn 174.3(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C6 O1 -9.7(5) . . . . ?
C2 C3 C6 O2 170.0(2) . . . . ?
C3 C4 C5 N1 -1.8(5) . . . . ?
C3 C6 O2 C7 -178.4(2) . . . . ?
C4 C3 C6 O1 169.7(3) . . . . ?
C4 C3 C6 O2 -10.6(4) . . . . ?
C4 C5 N1 C1 2.2(4) . . . . ?
C4 C5 N1 Mn -173.0(2) . . . . ?
C5 N1 Mn C15 -178(100) . . . . ?
C5 N1 Mn C16 45.6(2) . . . . ?
C5 N1 Mn N2 -138.0(2) . . . . ?
C5 N1 Mn Br1 131.7(2) . . . . ?
C5 N1 Mn C17 -43.3(4) . . . . ?
C5 N1 Mn Br1' -45.8(3) . . . . ?
C5 N1 Mn C17' 132.4(8) . . . . ?
C6 C3 C4 C5 -179.4(3) . . . . ?
C8 C7 O2 C6 -101.6(3) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C9 C10 C11 C14 -176.5(3) . . . . ?
C9 N2 Mn C15 -127.2(3) . . . . ?
C9 N2 Mn C16 141(2) . . . . ?
C9 N2 Mn N1 53.9(3) . . . . ?
C9 N2 Mn Br1 143.0(3) . . . . ?
C9 N2 Mn C17 -37.7(4) . . . . ?
C9 N2 Mn Br1' -38.7(3) . . . . ?
C9 N2 Mn C17' 146.8(9) . . . . ?
C10 C9 N2 C13 -1.5(5) . . . . ?
C10 C9 N2 Mn 171.7(3) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C10 C11 C14 O3 -1.7(5) . . . . ?
C10 C11 C14 O4 176.9(3) . . . . ?
C11 C12 C13 N2 -0.2(6) . . . . ?
C11 C14 O3 C8 -179.1(3) . . . 2_765 ?
C12 C11 C14 O3 179.9(3) . . . . ?
C12 C11 C14 O4 -1.5(5) . . . . ?
C12 C13 N2 C9 1.8(5) . . . . ?
C12 C13 N2 Mn -171.7(3) . . . . ?
C13 N2 Mn C15 45.7(3) . . . . ?
C13 N2 Mn C16 -46(2) . . . . ?
C13 N2 Mn N1 -133.2(3) . . . . ?
C13 N2 Mn Br1 -44.0(2) . . . . ?
C13 N2 Mn C17 135.3(4) . . . . ?
C13 N2 Mn Br1' 134.3(3) . . . . ?
C13 N2 Mn C17' -40.2(9) . . . . ?
C14 C11 C12 C13 176.8(3) . . . . ?
C15 Mn C17 O7 16(11) . . . . ?
C15 Mn C17' O7' 132(18) . . . . ?
C16 Mn C17 O7 105(11) . . . . ?
C16 Mn C17' O7' 43(18) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C35 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N1 Mn C17 O7 -163(11) . . . . ?
N1 Mn C17' O7' -49(18) . . . . ?
N2 C9 C10 C11 -0.3(5) . . . . ?
N2 Mn C17 O7 -75(11) . . . . ?
N2 Mn C17' O7' -137(18) . . . . ?
O1 C6 O2 C7 1.2(4) . . . . ?
O2 C7 C8 O3 67.2(4) . . . 2_765 ?
O4 C14 O3 C8 2.3(5) . . . 2_765 ?
O5 C15 Mn C16 -44(23) . . . . ?
O5 C15 Mn N1 179(100) . . . . ?
O5 C15 Mn N2 139(23) . . . . ?
O5 C15 Mn Br1 -130(23) . . . . ?
O5 C15 Mn C17 45(23) . . . . ?
O5 C15 Mn Br1' 47(23) . . . . ?
O5 C15 Mn C17' -131(23) . . . . ?
O6 C16 Mn C15 -74(10) . . . . ?
O6 C16 Mn N1 105(10) . . . . ?
O6 C16 Mn N2 18(11) . . . . ?
O6 C16 Mn Br1 16(10) . . . . ?
O6 C16 Mn C17 -163(10) . . . . ?
O6 C16 Mn Br1' -162(10) . . . . ?
O6 C16 Mn C17' 12(10) . . . . ?
Br1 Mn C17 O7 97(11) . . . . ?
Br1 Mn C17' O7' -39(13) . . . . ?
C17 Mn C17' O7' 88(20) . . . . ?
Br1' Mn C17 O7 -54(10) . . . . ?
Br1' Mn C17' O7' 113(17) . . . . ?
C17' Mn C17 O7 60(14) . . . . ?

_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_2a
_database_code_depnum_ccdc_archive 'CCDC 1057206'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Br2 Mn2 N4 O6, 2(C18 H12), 2(C3 H6 O)'
_chemical_formula_sum            'C74 H64 Br2 Mn2 N4 O8'
_chemical_formula_weight         1406.97

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3438(10)
_cell_length_b                   10.1990(8)
_cell_length_c                   22.1532(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.416(4)
_cell_angle_gamma                90.00
_cell_volume                     3226.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6279
_cell_measurement_theta_min      29.2816
_cell_measurement_theta_max      3.1484
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur CCD Diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17497
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5593
_reflns_number_gt                4385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+19.6041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5593
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.63726(6) 0.71912(8) 1.00142(4) 0.0212(2) Uani 1 1 d . . .
Br1 Br 0.69979(4) 0.86108(6) 0.91992(3) 0.02941(17) Uani 1 1 d . . .
O1 O 0.5955(3) 0.9669(5) 1.0612(2) 0.0454(12) Uani 1 1 d . . .
O2 O 0.4479(3) 0.7366(4) 0.9371(2) 0.0425(12) Uani 1 1 d . . .
O3 O 0.5474(3) 0.5757(4) 1.0940(2) 0.0383(11) Uani 1 1 d . . .
N1 N 0.7745(3) 0.7044(4) 1.0435(2) 0.0229(10) Uani 1 1 d . . .
N2 N 0.6691(3) 0.5488(4) 0.9562(2) 0.0203(10) Uani 1 1 d . . .
C1 C 0.6141(4) 0.8712(6) 1.0389(3) 0.0291(13) Uani 1 1 d . . .
C2 C 0.5233(4) 0.7291(6) 0.9607(3) 0.0296(13) Uani 1 1 d . . .
C3 C 0.5839(4) 0.6284(6) 1.0599(3) 0.0272(13) Uani 1 1 d . . .
C4 C 0.8468(4) 0.6811(6) 1.0109(3) 0.0259(13) Uani 1 1 d . . .
H4 H 0.8344 0.6713 0.9682 0.031 Uiso 1 1 calc R . .
C5 C 0.9383(4) 0.6705(6) 1.0358(3) 0.0295(14) Uani 1 1 d . . .
H5 H 0.9869 0.6537 1.0105 0.035 Uiso 1 1 calc R . .
C6 C 0.9592(4) 0.6845(5) 1.0983(3) 0.0253(13) Uani 1 1 d . . .
C7 C 1.0592(4) 0.6780(6) 1.1262(3) 0.0324(15) Uani 1 1 d . . .
H7A H 1.0895 0.5990 1.1110 0.039 Uiso 1 1 calc R . .
H7B H 1.0596 0.6696 1.1707 0.039 Uiso 1 1 calc R . .
C8 C 0.8847(4) 0.7090(6) 1.1320(3) 0.0271(13) Uani 1 1 d . . .
H8 H 0.8954 0.7195 1.1747 0.033 Uiso 1 1 calc R . .
C9 C 0.7939(4) 0.7185(6) 1.1037(2) 0.0244(12) Uani 1 1 d . . .
H9 H 0.7439 0.7355 1.1279 0.029 Uiso 1 1 calc R . .
C10 C 0.7053(4) 0.4425(6) 0.9874(3) 0.0262(13) Uani 1 1 d . . .
H10 H 0.7088 0.4442 1.0305 0.031 Uiso 1 1 calc R . .
C11 C 0.7369(4) 0.3334(6) 0.9596(3) 0.0291(13) Uani 1 1 d . . .
H11 H 0.7598 0.2610 0.9836 0.035 Uiso 1 1 calc R . .
C12 C 0.7359(4) 0.3271(5) 0.8967(3) 0.0228(12) Uani 1 1 d . . .
C13 C 0.7795(4) 0.2144(6) 0.8668(3) 0.0273(13) Uani 1 1 d . . .
H13A H 0.7719 0.2269 0.8223 0.033 Uiso 1 1 calc R . .
H13B H 0.7468 0.1324 0.8762 0.033 Uiso 1 1 calc R . .
C14 C 0.8846(4) 0.2015(6) 0.8884(3) 0.0267(13) Uani 1 1 d . . .
H14A H 0.8917 0.1867 0.9327 0.032 Uiso 1 1 calc R . .
H14B H 0.9103 0.1239 0.8688 0.032 Uiso 1 1 calc R . .
C15 C 0.6937(4) 0.4310(6) 0.8652(3) 0.0240(12) Uani 1 1 d . . .
H15 H 0.6862 0.4285 0.8221 0.029 Uiso 1 1 calc R . .
C16 C 0.6622(4) 0.5384(6) 0.8950(3) 0.0239(12) Uani 1 1 d . . .
H16 H 0.6344 0.6085 0.8715 0.029 Uiso 1 1 calc R . .
C17 C 0.9799(4) 0.3941(5) 0.2141(2) 0.0247(13) Uani 1 1 d . . .
C18 C 1.0441(4) 0.4628(6) 0.2556(3) 0.0331(14) Uani 1 1 d . . .
H18 H 1.0204 0.5200 0.2844 0.040 Uiso 1 1 calc R . .
C19 C 1.1388(4) 0.4491(7) 0.2553(3) 0.0377(16) Uani 1 1 d . . .
H19 H 1.1801 0.4949 0.2840 0.045 Uiso 1 1 calc R . .
C20 C 1.1741(4) 0.3677(7) 0.2128(3) 0.0352(15) Uani 1 1 d . . .
H20 H 1.2399 0.3598 0.2116 0.042 Uiso 1 1 calc R . .
C21 C 1.1144(4) 0.2984(6) 0.1725(3) 0.0311(14) Uani 1 1 d . . .
H21 H 1.1396 0.2421 0.1439 0.037 Uiso 1 1 calc R . .
C22 C 1.0166(4) 0.3096(5) 0.1726(2) 0.0222(12) Uani 1 1 d . . .
C23 C 0.9521(4) 0.2282(6) 0.1321(2) 0.0249(12) Uani 1 1 d . . .
C24 C 0.9872(4) 0.1333(6) 0.0938(3) 0.0281(13) Uani 1 1 d . . .
H24 H 1.0527 0.1269 0.0906 0.034 Uiso 1 1 calc R . .
C25 C 0.9260(5) 0.0496(6) 0.0608(3) 0.0355(15) Uani 1 1 d . . .
H25 H 0.9499 -0.0162 0.0361 0.043 Uiso 1 1 calc R . .
C26 C 0.8292(5) 0.0609(6) 0.0634(3) 0.0329(14) Uani 1 1 d . . .
H26 H 0.7875 0.0041 0.0401 0.039 Uiso 1 1 calc R . .
C27 C 0.7954(4) 0.1538(6) 0.0996(3) 0.0309(14) Uani 1 1 d . . .
H27 H 0.7297 0.1603 0.1014 0.037 Uiso 1 1 calc R . .
C28 C 0.8548(4) 0.2406(5) 0.1344(2) 0.0232(12) Uani 1 1 d . . .
C29 C 0.8167(4) 0.3394(6) 0.1735(2) 0.0248(13) Uani 1 1 d . . .
C30 C 0.7209(4) 0.3647(7) 0.1713(3) 0.0332(14) Uani 1 1 d . . .
H30 H 0.6791 0.3162 0.1439 0.040 Uiso 1 1 calc R . .
C31 C 0.6851(5) 0.4583(7) 0.2078(3) 0.0372(16) Uani 1 1 d . . .
H31 H 0.6196 0.4745 0.2051 0.045 Uiso 1 1 calc R . .
C32 C 0.7457(5) 0.5285(6) 0.2484(3) 0.0359(15) Uani 1 1 d . . .
H32 H 0.7216 0.5922 0.2742 0.043 Uiso 1 1 calc R . .
C33 C 0.8405(4) 0.5057(6) 0.2514(3) 0.0308(14) Uani 1 1 d . . .
H33 H 0.8812 0.5538 0.2796 0.037 Uiso 1 1 calc R . .
C34 C 0.8790(4) 0.4130(5) 0.2137(2) 0.0230(12) Uani 1 1 d . . .
C36 C 0.4560(5) 0.4475(9) 0.2988(4) 0.060(2) Uani 1 1 d . . .
C37 C 0.5330(5) 0.3663(8) 0.3298(3) 0.0490(18) Uani 1 1 d . . .
H22A H 0.5141 0.2740 0.3291 0.073 Uiso 1 1 calc R . .
H22B H 0.5457 0.3955 0.3719 0.073 Uiso 1 1 calc R . .
H22C H 0.5896 0.3764 0.3087 0.073 Uiso 1 1 calc R . .
C35 C 0.4704(6) 0.5904(8) 0.2979(4) 0.064(2) Uani 1 1 d . . .
H33A H 0.4134 0.6332 0.2796 0.096 Uiso 1 1 calc R . .
H33B H 0.5227 0.6108 0.2740 0.096 Uiso 1 1 calc R . .
H33C H 0.4847 0.6224 0.3394 0.096 Uiso 1 1 calc R . .
O4 O 0.3878(6) 0.4003(10) 0.2743(5) 0.155(4) 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
Mn1 C2 1.794(6) . ?
Mn1 C1 1.805(6) . ?
Mn1 C3 1.819(7) . ?
Mn1 N2 2.078(5) . ?
Mn1 N1 2.102(5) . ?
Mn1 Br1 2.5429(10) . ?
O1 C1 1.137(7) . ?
O2 C2 1.157(7) . ?
O3 C3 1.098(7) . ?
N1 C4 1.341(7) . ?
N1 C9 1.344(7) . ?
N2 C16 1.354(7) . ?
N2 C10 1.362(7) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(8) . ?
C5 H5 0.9500 . ?
C6 C8 1.382(8) . ?
C6 C7 1.509(8) . ?
C7 C14 1.521(8) 3_767 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C12 C15 1.378(8) . ?
C12 C13 1.492(8) . ?
C13 C14 1.544(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C7 1.521(8) 3_767 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.398(8) . ?
C17 C18 1.422(8) . ?
C17 C34 1.460(8) . ?
C18 C19 1.366(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.481(8) . ?
C23 C28 1.407(8) . ?
C23 C24 1.412(8) . ?
C24 C25 1.382(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.468(8) . ?
C29 C30 1.394(8) . ?
C29 C34 1.416(8) . ?
C30 C31 1.381(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(8) . ?
C33 H33 0.9500 . ?
C36 O4 1.176(10) . ?
C36 C35 1.473(12) . ?
C36 C37 1.494(10) . ?
C37 H22A 0.9800 . ?
C37 H22B 0.9800 . ?
C37 H22C 0.9800 . ?
C35 H33A 0.9800 . ?
C35 H33B 0.9800 . ?
C35 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mn1 C1 89.1(3) . . ?
C2 Mn1 C3 87.8(3) . . ?
C1 Mn1 C3 90.1(3) . . ?
C2 Mn1 N2 92.1(2) . . ?
C1 Mn1 N2 177.1(2) . . ?
C3 Mn1 N2 92.6(2) . . ?
C2 Mn1 N1 176.1(2) . . ?
C1 Mn1 N1 93.6(2) . . ?
C3 Mn1 N1 95.0(2) . . ?
N2 Mn1 N1 85.10(17) . . ?
C2 Mn1 Br1 88.7(2) . . ?
C1 Mn1 Br1 85.96(19) . . ?
C3 Mn1 Br1 174.74(18) . . ?
N2 Mn1 Br1 91.45(12) . . ?
N1 Mn1 Br1 88.71(13) . . ?
C4 N1 C9 117.1(5) . . ?
C4 N1 Mn1 120.9(4) . . ?
C9 N1 Mn1 122.0(4) . . ?
C16 N2 C10 115.8(5) . . ?
C16 N2 Mn1 123.3(4) . . ?
C10 N2 Mn1 120.7(4) . . ?
O1 C1 Mn1 176.9(6) . . ?
O2 C2 Mn1 176.6(6) . . ?
O3 C3 Mn1 176.5(5) . . ?
N1 C4 C5 123.6(5) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C6 C5 116.7(5) . . ?
C8 C6 C7 122.7(5) . . ?
C5 C6 C7 120.5(5) . . ?
C6 C7 C14 112.4(5) . 3_767 ?
C6 C7 H7A 109.1 . . ?
C14 C7 H7A 109.1 3_767 . ?
C6 C7 H7B 109.1 . . ?
C14 C7 H7B 109.1 3_767 . ?
H7A C7 H7B 107.9 . . ?
C6 C8 C9 120.4(5) . . ?
C6 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C9 C8 122.4(5) . . ?
N1 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N2 C10 C11 123.0(5) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C15 C12 C11 115.7(5) . . ?
C15 C12 C13 123.3(5) . . ?
C11 C12 C13 121.0(5) . . ?
C12 C13 C14 111.5(5) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C7 C14 C13 112.8(5) 3_767 . ?
C7 C14 H14A 109.0 3_767 . ?
C13 C14 H14A 109.0 . . ?
C7 C14 H14B 109.0 3_767 . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C12 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C12 C15 H15 119.4 . . ?
N2 C16 C15 123.1(5) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C22 C17 C18 117.9(5) . . ?
C22 C17 C34 120.8(5) . . ?
C18 C17 C34 121.3(5) . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 119.2(5) . . ?
C17 C22 C23 119.5(5) . . ?
C21 C22 C23 121.2(5) . . ?
C28 C23 C24 119.7(5) . . ?
C28 C23 C22 119.5(5) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 122.1(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C23 118.3(5) . . ?
C27 C28 C29 121.1(5) . . ?
C23 C28 C29 120.6(5) . . ?
C30 C29 C34 119.0(5) . . ?
C30 C29 C28 121.8(5) . . ?
C34 C29 C28 119.2(5) . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.8(6) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 118.0(5) . . ?
C33 C34 C17 122.0(5) . . ?
C29 C34 C17 120.0(5) . . ?
O4 C36 C35 120.7(9) . . ?
O4 C36 C37 122.2(9) . . ?
C35 C36 C37 117.1(7) . . ?
C36 C37 H22A 109.5 . . ?
C36 C37 H22B 109.5 . . ?
H22A C37 H22B 109.5 . . ?
C36 C37 H22C 109.5 . . ?
H22A C37 H22C 109.5 . . ?
H22B C37 H22C 109.5 . . ?
C36 C35 H33A 109.5 . . ?
C36 C35 H33B 109.5 . . ?
H33A C35 H33B 109.5 . . ?
C36 C35 H33C 109.5 . . ?
H33A C35 H33C 109.5 . . ?
H33B C35 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mn1 N1 C4 3(4) . . . . ?
C1 Mn1 N1 C4 -130.3(5) . . . . ?
C3 Mn1 N1 C4 139.4(5) . . . . ?
N2 Mn1 N1 C4 47.2(4) . . . . ?
Br1 Mn1 N1 C4 -44.4(4) . . . . ?
C2 Mn1 N1 C9 -177(3) . . . . ?
C1 Mn1 N1 C9 49.3(5) . . . . ?
C3 Mn1 N1 C9 -41.1(5) . . . . ?
N2 Mn1 N1 C9 -133.2(5) . . . . ?
Br1 Mn1 N1 C9 135.2(4) . . . . ?
C2 Mn1 N2 C16 53.6(4) . . . . ?
C1 Mn1 N2 C16 -60(5) . . . . ?
C3 Mn1 N2 C16 141.5(4) . . . . ?
N1 Mn1 N2 C16 -123.7(4) . . . . ?
Br1 Mn1 N2 C16 -35.2(4) . . . . ?
C2 Mn1 N2 C10 -131.3(4) . . . . ?
C1 Mn1 N2 C10 115(5) . . . . ?
C3 Mn1 N2 C10 -43.4(4) . . . . ?
N1 Mn1 N2 C10 51.4(4) . . . . ?
Br1 Mn1 N2 C10 140.0(4) . . . . ?
C2 Mn1 C1 O1 5(10) . . . . ?
C3 Mn1 C1 O1 -83(10) . . . . ?
N2 Mn1 C1 O1 119(10) . . . . ?
N1 Mn1 C1 O1 -178(100) . . . . ?
Br1 Mn1 C1 O1 94(10) . . . . ?
C1 Mn1 C2 O2 -49(9) . . . . ?
C3 Mn1 C2 O2 41(9) . . . . ?
N2 Mn1 C2 O2 133(9) . . . . ?
N1 Mn1 C2 O2 177(7) . . . . ?
Br1 Mn1 C2 O2 -135(9) . . . . ?
C2 Mn1 C3 O3 -14(9) . . . . ?
C1 Mn1 C3 O3 75(9) . . . . ?
N2 Mn1 C3 O3 -106(9) . . . . ?
N1 Mn1 C3 O3 169(9) . . . . ?
Br1 Mn1 C3 O3 34(11) . . . . ?
C9 N1 C4 C5 0.4(9) . . . . ?
Mn1 N1 C4 C5 179.9(4) . . . . ?
N1 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C8 -0.2(8) . . . . ?
C4 C5 C6 C7 -177.8(5) . . . . ?
C8 C6 C7 C14 -106.0(7) . . . 3_767 ?
C5 C6 C7 C14 71.5(7) . . . 3_767 ?
C5 C6 C8 C9 0.2(8) . . . . ?
C7 C6 C8 C9 177.7(5) . . . . ?
C4 N1 C9 C8 -0.3(8) . . . . ?
Mn1 N1 C9 C8 -179.9(4) . . . . ?
C6 C8 C9 N1 0.1(9) . . . . ?
C16 N2 C10 C11 2.8(8) . . . . ?
Mn1 N2 C10 C11 -172.7(4) . . . . ?
N2 C10 C11 C12 1.8(9) . . . . ?
C10 C11 C12 C15 -5.8(8) . . . . ?
C10 C11 C12 C13 173.5(5) . . . . ?
C15 C12 C13 C14 120.2(6) . . . . ?
C11 C12 C13 C14 -59.1(7) . . . . ?
C12 C13 C14 C7 -60.9(7) . . . 3_767 ?
C11 C12 C15 C16 5.3(8) . . . . ?
C13 C12 C15 C16 -173.9(5) . . . . ?
C10 N2 C16 C15 -3.2(8) . . . . ?
Mn1 N2 C16 C15 172.1(4) . . . . ?
C12 C15 C16 N2 -0.9(8) . . . . ?
C22 C17 C18 C19 0.6(9) . . . . ?
C34 C17 C18 C19 -178.0(6) . . . . ?
C17 C18 C19 C20 1.1(10) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C19 C20 C21 C22 0.9(9) . . . . ?
C18 C17 C22 C21 -1.6(8) . . . . ?
C34 C17 C22 C21 177.0(5) . . . . ?
C18 C17 C22 C23 175.1(5) . . . . ?
C34 C17 C22 C23 -6.3(8) . . . . ?
C20 C21 C22 C17 0.9(8) . . . . ?
C20 C21 C22 C23 -175.7(5) . . . . ?
C17 C22 C23 C28 2.3(8) . . . . ?
C21 C22 C23 C28 178.9(5) . . . . ?
C17 C22 C23 C24 -174.0(5) . . . . ?
C21 C22 C23 C24 2.5(8) . . . . ?
C28 C23 C24 C25 -2.7(8) . . . . ?
C22 C23 C24 C25 173.6(5) . . . . ?
C23 C24 C25 C26 2.2(9) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C27 C28 C23 -1.1(8) . . . . ?
C26 C27 C28 C29 -179.5(5) . . . . ?
C24 C23 C28 C27 2.2(8) . . . . ?
C22 C23 C28 C27 -174.2(5) . . . . ?
C24 C23 C28 C29 -179.5(5) . . . . ?
C22 C23 C28 C29 4.2(8) . . . . ?
C27 C28 C29 C30 -9.6(8) . . . . ?
C23 C28 C29 C30 172.1(5) . . . . ?
C27 C28 C29 C34 171.8(5) . . . . ?
C23 C28 C29 C34 -6.6(8) . . . . ?
C34 C29 C30 C31 -0.9(9) . . . . ?
C28 C29 C30 C31 -179.5(5) . . . . ?
C29 C30 C31 C32 -0.7(9) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C29 -2.1(8) . . . . ?
C32 C33 C34 C17 176.2(5) . . . . ?
C30 C29 C34 C33 2.3(8) . . . . ?
C28 C29 C34 C33 -179.0(5) . . . . ?
C30 C29 C34 C17 -176.1(5) . . . . ?
C28 C29 C34 C17 2.5(8) . . . . ?
C22 C17 C34 C33 -174.4(5) . . . . ?
C18 C17 C34 C33 4.1(8) . . . . ?
C22 C17 C34 C29 3.9(8) . . . . ?
C18 C17 C34 C29 -177.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1057207'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_audit_creation_date             2015-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C34.04 H24 Br2.04 Mn2 N4 O14.04, 2(C H2 Cl2), 2(C H0.75 Cl2)'
_chemical_formula_sum            'C38 H29 Br2 Cl8 Mn2 N4 O14'
_chemical_formula_weight         1318.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H34 O14 N4 Br2 Mn2'
_chemical_oxdiff_usercomment     '150 K, ORANGE, BLOCK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.5491(4)
_cell_length_b                   13.3073(7)
_cell_length_c                   15.8423(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.932(4)
_cell_angle_gamma                90.00
_cell_volume                     2517.06(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6080
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2013
_cell_measurement_theta_min      2.7100
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10527
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   95.00   1.0000    4.1700
omega____ theta____ kappa____ phi______ frames
    -       19.2928  179.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   70.00   1.0000    4.1700
omega____ theta____ kappa____ phi______ frames
    -       19.2928   52.0000   48.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   19.00   1.0000    4.1700
omega____ theta____ kappa____ phi______ frames
    -       19.2928   90.0000  -41.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   68.00   1.0000    4.1700
omega____ theta____ kappa____ phi______ frames
    -       19.2928  179.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   41.00   1.0000    4.1700
omega____ theta____ kappa____ phi______ frames
    -       19.2928  -37.0000   30.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0350409000
_diffrn_orient_matrix_UB_12      0.0075719000
_diffrn_orient_matrix_UB_13      -0.0270508000
_diffrn_orient_matrix_UB_21      0.0242375000
_diffrn_orient_matrix_UB_22      -0.0480820000
_diffrn_orient_matrix_UB_23      0.0123163000
_diffrn_orient_matrix_UB_31      -0.0413854000
_diffrn_orient_matrix_UB_32      -0.0217409000
_diffrn_orient_matrix_UB_33      -0.0364737000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3289
_reflns_number_total             4417
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0930P)²+4.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Mn1-C17 = Mn1-C17'
 1.797 with sigma of 0.01
 C17-O7 = C17'-O7'
 1.154 with sigma of 0.01
 Mn1-Br1'
 2.532 with sigma of 0.01
 Mn1-O7'
 2.94 with sigma of 0.01
 Cl0A-C19
 1.852 with sigma of 0.02
 Cl2-C19
 1.102 with sigma of 0.02
 Cl1A-C19
 2.102 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17')
Uanis(O7) = Uanis(O7')
Uanis(Br1) = Uanis(Br1')
Uanis(Cl1) = Uanis(Cl0A) = Uanis(Cl1A) = Uanis(Cl2)
4. Others
 Sof(Br1)=Sof(C17)=Sof(O7)=FVAR(1)
 Sof(Br1')=Sof(O7')=Sof(C17')=FVAR(2)
 Sof(Cl0A)=Sof(Cl1A)=1-FVAR(3)
 Sof(H19A)=Sof(H19B)=Sof(Cl1)=Sof(Cl2)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C18(H18A,H18B), C19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.7343(5) 0.6164(5) 0.3746(4) 0.0160(14) Uani 1 d . . .
H1 H 0.7713 0.6746 0.3667 0.019 Uiso 1 calc . . R
C2 C 0.7453(5) 0.5849(5) 0.4599(4) 0.0165(15) Uani 1 d . . .
H2 H 0.7907 0.6201 0.5084 0.020 Uiso 1 calc . . R
C3 C 0.6876(5) 0.4999(5) 0.4727(4) 0.0152(14) Uani 1 d . . .
C4 C 0.6274(5) 0.4458(5) 0.3988(4) 0.0157(14) Uani 1 d . . .
H4 H 0.5900 0.3872 0.4048 0.019 Uiso 1 calc . . R
C5 C 0.6239(5) 0.4811(5) 0.3156(4) 0.0164(14) Uani 1 d . . .
H5 H 0.5856 0.4431 0.2664 0.020 Uiso 1 calc . . R
C6 C 0.6934(5) 0.4727(5) 0.5654(4) 0.0153(14) Uani 1 d . . .
C7 C 0.6060(5) 0.3769(5) 0.6522(4) 0.0188(15) Uani 1 d . . .
H7A H 0.5276 0.3671 0.6471 0.023 Uiso 1 calc . . R
H7B H 0.6346 0.4309 0.6941 0.023 Uiso 1 calc . . R
C8 C 0.6697(5) 0.2823(5) 0.6861(5) 0.0184(15) Uani 1 d . . .
H8A H 0.6514 0.2576 0.7376 0.022 Uiso 1 calc . . R
H8B H 0.6510 0.2307 0.6407 0.022 Uiso 1 calc . . R
C9 C 0.8601(6) 0.2330(5) 0.7393(4) 0.0175(15) Uani 1 d . . .
C10 C 0.8821(5) 0.6073(5) 0.2362(4) 0.0177(15) Uani 1 d . . .
H10 H 0.8642 0.5408 0.2439 0.021 Uiso 1 calc . . R
C11 C 0.9942(6) 0.6341(5) 0.2557(4) 0.0189(15) Uani 1 d . . .
H11 H 1.0503 0.5867 0.2774 0.023 Uiso 1 calc . . R
C12 C 1.0207(5) 0.7317(5) 0.2424(4) 0.0162(14) Uani 1 d . . .
C13 C 0.9350(6) 0.8006(5) 0.2109(5) 0.0207(16) Uani 1 d . . .
H13 H 0.9508 0.8670 0.2009 0.025 Uiso 1 calc . . R
C14 C 0.8264(6) 0.7695(5) 0.1947(4) 0.0195(15) Uani 1 d . . .
H14 H 0.7696 0.8167 0.1744 0.023 Uiso 1 calc . . R
C15 C 0.4856(6) 0.6013(6) 0.1537(5) 0.0239(16) Uani 1 d B . .
C16 C 0.5931(6) 0.6984(5) 0.0712(5) 0.0232(16) Uani 1 d B . .
C18 C 0.1276(11) 0.7313(10) 0.5487(9) 0.074(3) Uani 1 d . . .
H18A H 0.0803 0.7818 0.5632 0.089 Uiso 1 calc . . R
H18B H 0.1828 0.7105 0.6036 0.089 Uiso 1 calc . . R
C19 C 0.8169(10) 0.9384(9) 0.4257(9) 0.089(4) Uani 1 d . . D
H19A H 0.8030 1.0042 0.4466 0.107 Uiso 0.377(5) calc A 1 R
H19B H 0.7528 0.9196 0.3759 0.107 Uiso 0.377(5) calc A 1 R
N1 N 0.6720(4) 0.5660(4) 0.3021(3) 0.0160(12) Uani 1 d B . .
N2 N 0.7978(4) 0.6751(4) 0.2064(4) 0.0165(12) Uani 1 d B . .
O1 O 0.7570(4) 0.5119(4) 0.6303(3) 0.0258(12) Uani 1 d . . .
O2 O 0.6156(4) 0.4048(3) 0.5664(3) 0.0173(10) Uani 1 d . . .
O3 O 0.7885(4) 0.3074(4) 0.7099(3) 0.0211(11) Uani 1 d . . .
O4 O 0.8336(4) 0.1488(4) 0.7492(4) 0.0317(13) Uani 1 d . . .
O5 O 0.5680(5) 0.7382(5) 0.0043(4) 0.0423(15) Uani 1 d . . .
O6 O 0.3920(4) 0.5841(5) 0.1398(4) 0.0422(16) Uani 1 d . . .
Cl3 Cl 0.1949(3) 0.7835(3) 0.4813(2) 0.0883(11) Uani 1 d . . .
Cl4 Cl 0.0446(3) 0.6268(2) 0.5010(3) 0.0867(11) Uani 1 d . . .
Mn1 Mn 0.63087(8) 0.63288(8) 0.17632(6) 0.0157(3) Uani 1 d . . D
Br1 Br 0.58925(7) 0.79165(7) 0.24838(5) 0.0244(3) Uani 0.915(5) d B 1 .
C17 C 0.6478(7) 0.5195(6) 0.1175(5) 0.0191(18) Uani 0.915(5) d B 1 D
O7 O 0.6548(9) 0.4500(7) 0.0765(6) 0.050(3) Uani 0.915(5) d B 1 D
Br1' Br 0.6534(12) 0.4796(9) 0.0939(10) 0.0244(3) Uani 0.105(4) d B 2 D
O7' O 0.582(7) 0.834(2) 0.231(5) 0.050(3) Uani 0.105(4) d B 2 D
C17' C 0.592(6) 0.749(2) 0.218(4) 0.0191(18) Uani 0.105(4) d B 2 D
Cl1 Cl 0.8391(16) 0.8512(14) 0.5094(10) 0.0715(12) Uani 0.377(5) d A 1 .
Cl2 Cl 0.9473(8) 0.9404(7) 0.3919(5) 0.0715(12) Uani 0.377(5) d A 1 D
Cl0A Cl 0.8585(10) 0.8415(8) 0.4975(6) 0.0715(12) Uani 0.623(5) d A 2 D
Cl1A Cl 0.8812(5) 0.9936(4) 0.3721(3) 0.0715(12) Uani 0.623(5) d A 2 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 H1 0.9300 . ?
C1 C2 1.381(9) . ?
C1 N1 1.352(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(9) . ?
C3 C4 1.383(9) . ?
C3 C6 1.493(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(9) . ?
C5 H5 0.9300 . ?
C5 N1 1.328(8) . ?
C6 O1 1.210(8) . ?
C6 O2 1.334(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.499(9) . ?
C7 O2 1.450(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O3 1.460(7) . ?
C9 C12 1.508(9) 3_766 ?
C9 O3 1.322(8) . ?
C9 O4 1.192(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(9) . ?
C10 N2 1.359(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(9) . ?
C12 C9 1.508(9) 3_766 ?
C12 C13 1.385(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(10) . ?
C14 H14 0.9300 . ?
C14 N2 1.335(9) . ?
C15 O6 1.150(8) . ?
C15 Mn1 1.796(7) . ?
C16 O5 1.139(9) . ?
C16 Mn1 1.809(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 Cl3 1.700(12) . ?
C18 Cl4 1.762(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Cl1 1.72(2) . ?
C19 Cl2 1.873(14) . ?
C19 Cl0A 1.692(14) . ?
C19 Cl1A 1.527(12) . ?
N1 Mn1 2.097(5) . ?
N2 Mn1 2.078(6) . ?
Mn1 Br1 2.5312(13) . ?
Mn1 C17 1.820(7) . ?
Mn1 Br1' 2.484(10) . ?
Mn1 C17' 1.805(12) . ?
C17 O7 1.149(10) . ?
O7' C17' 1.162(12) . ?

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
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(6) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 118.1(6) . . ?
C4 C3 C2 118.3(6) . . ?
C4 C3 C6 123.6(6) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.0 . . ?
N1 C5 C4 123.9(6) . . ?
N1 C5 H5 118.0 . . ?
O1 C6 C3 123.5(6) . . ?
O1 C6 O2 125.1(6) . . ?
O2 C6 C3 111.2(5) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
O2 C7 H7A 109.4 . . ?
O2 C7 H7B 109.4 . . ?
O2 C7 C8 111.2(5) . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O3 C8 C7 106.9(5) . . ?
O3 C8 H8A 110.3 . . ?
O3 C8 H8B 110.3 . . ?
O3 C9 C12 111.1(6) . 3_766 ?
O4 C9 C12 124.6(6) . 3_766 ?
O4 C9 O3 124.3(6) . . ?
C11 C10 H10 118.9 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C11 122.2(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C9 122.6(6) . 3_766 ?
C11 C12 C13 118.9(6) . . ?
C13 C12 C9 118.5(6) . 3_766 ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.2 . . ?
N2 C14 C13 123.6(6) . . ?
N2 C14 H14 118.2 . . ?
O6 C15 Mn1 177.9(7) . . ?
O5 C16 Mn1 178.7(7) . . ?
H18A C18 H18B 107.7 . . ?
Cl3 C18 H18A 108.9 . . ?
Cl3 C18 H18B 108.9 . . ?
Cl3 C18 Cl4 113.3(7) . . ?
Cl4 C18 H18A 108.9 . . ?
Cl4 C18 H18B 108.9 . . ?
H19A C19 H19B 108.7 . . ?
Cl1 C19 H19A 110.5 . . ?
Cl1 C19 H19B 110.5 . . ?
Cl1 C19 Cl2 106.3(9) . . ?
Cl2 C19 H19A 110.5 . . ?
Cl2 C19 H19B 110.5 . . ?
Cl0A C19 H19A 120.6 . . ?
Cl0A C19 H19B 110.9 . . ?
Cl0A C19 Cl1 12.5(7) . . ?
Cl0A C19 Cl2 95.0(7) . . ?
Cl1A C19 H19A 86.4 . . ?
Cl1A C19 H19B 96.9 . . ?
Cl1A C19 Cl1 139.9(10) . . ?
Cl1A C19 Cl2 34.6(4) . . ?
Cl1A C19 Cl0A 129.3(8) . . ?
C1 N1 Mn1 120.3(5) . . ?
C5 N1 C1 117.3(6) . . ?
C5 N1 Mn1 121.5(4) . . ?
C10 N2 Mn1 121.5(5) . . ?
C14 N2 C10 117.3(6) . . ?
C14 N2 Mn1 121.2(4) . . ?
C6 O2 C7 117.2(5) . . ?
C9 O3 C8 116.6(5) . . ?
C15 Mn1 C16 88.1(3) . . ?
C15 Mn1 N1 91.6(3) . . ?
C15 Mn1 N2 177.2(3) . . ?
C15 Mn1 Br1 87.0(3) . . ?
C15 Mn1 C17 88.6(4) . . ?
C15 Mn1 Br1' 88.6(4) . . ?
C15 Mn1 C17' 84(2) . . ?
C16 Mn1 N1 176.1(3) . . ?
C16 Mn1 N2 92.4(3) . . ?
C16 Mn1 Br1 88.9(2) . . ?
C16 Mn1 C17 88.1(3) . . ?
C16 Mn1 Br1' 87.3(4) . . ?
N1 Mn1 Br1 87.16(15) . . ?
N1 Mn1 Br1' 96.7(4) . . ?
N2 Mn1 N1 87.7(2) . . ?
N2 Mn1 Br1 90.25(16) . . ?
N2 Mn1 Br1' 94.2(4) . . ?
C17 Mn1 N1 95.8(3) . . ?
C17 Mn1 N2 94.2(3) . . ?
C17 Mn1 Br1 174.7(3) . . ?
C17 Mn1 Br1' 0.9(5) . . ?
Br1' Mn1 Br1 174.3(3) . . ?
C17' Mn1 C16 85(2) . . ?
C17' Mn1 N1 92(2) . . ?
C17' Mn1 N2 93(2) . . ?
C17' Mn1 Br1 5(2) . . ?
C17' Mn1 C17 170(2) . . ?
C17' Mn1 Br1' 169(2) . . ?
O7 C17 Mn1 176.6(7) . . ?
O7' C17' Mn1 162(4) . . ?

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
C1 C2 C3 C4 4.5(9) . . . . ?
C1 C2 C3 C6 -174.9(6) . . . . ?
C1 N1 Mn1 C15 -130.3(5) . . . . ?
C1 N1 Mn1 C16 -45(4) . . . . ?
C1 N1 Mn1 N2 47.0(5) . . . . ?
C1 N1 Mn1 Br1 -43.4(5) . . . . ?
C1 N1 Mn1 C17 141.0(5) . . . . ?
C1 N1 Mn1 Br1' 140.9(6) . . . . ?
C1 N1 Mn1 C17' -46(2) . . . . ?
C2 C1 N1 C5 -2.6(9) . . . . ?
C2 C1 N1 Mn1 166.9(5) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C2 C3 C6 O1 -10.4(10) . . . . ?
C2 C3 C6 O2 165.9(5) . . . . ?
C3 C4 C5 N1 -2.4(10) . . . . ?
C3 C6 O2 C7 -175.5(5) . . . . ?
C4 C3 C6 O1 170.2(7) . . . . ?
C4 C3 C6 O2 -13.5(9) . . . . ?
C4 C5 N1 C1 4.8(9) . . . . ?
C4 C5 N1 Mn1 -164.4(5) . . . . ?
C5 N1 Mn1 C15 38.7(5) . . . . ?
C5 N1 Mn1 C16 124(4) . . . . ?
C5 N1 Mn1 N2 -144.0(5) . . . . ?
C5 N1 Mn1 Br1 125.6(5) . . . . ?
C5 N1 Mn1 C17 -50.1(5) . . . . ?
C5 N1 Mn1 Br1' -50.1(6) . . . . ?
C5 N1 Mn1 C17' 123(2) . . . . ?
C6 C3 C4 C5 177.0(6) . . . . ?
C7 C8 O3 C9 -178.1(6) . . . . ?
C8 C7 O2 C6 -96.6(7) . . . . ?
C9 C12 C13 C14 -179.5(6) 3_766 . . . ?
C10 C11 C12 C9 -179.2(6) . . . 3_766 ?
C10 C11 C12 C13 0.6(10) . . . . ?
C10 N2 Mn1 C15 128(6) . . . . ?
C10 N2 Mn1 C16 -132.3(5) . . . . ?
C10 N2 Mn1 N1 51.6(5) . . . . ?
C10 N2 Mn1 Br1 138.8(5) . . . . ?
C10 N2 Mn1 C17 -44.1(6) . . . . ?
C10 N2 Mn1 Br1' -44.9(6) . . . . ?
C10 N2 Mn1 C17' 143(2) . . . . ?
C11 C10 N2 C14 1.2(10) . . . . ?
C11 C10 N2 Mn1 179.2(5) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C12 C9 O3 C8 177.6(5) 3_766 . . . ?
C12 C13 C14 N2 -1.0(11) . . . . ?
C13 C14 N2 C10 0.1(10) . . . . ?
C13 C14 N2 Mn1 -178.0(5) . . . . ?
C14 N2 Mn1 C15 -54(6) . . . . ?
C14 N2 Mn1 C16 45.7(6) . . . . ?
C14 N2 Mn1 N1 -130.4(5) . . . . ?
C14 N2 Mn1 Br1 -43.3(5) . . . . ?
C14 N2 Mn1 C17 133.9(6) . . . . ?
C14 N2 Mn1 Br1' 133.1(6) . . . . ?
C14 N2 Mn1 C17' -39(2) . . . . ?
C15 Mn1 C17 O7 63(12) . . . . ?
C15 Mn1 C17' O7' -129(23) . . . . ?
C16 Mn1 C17 O7 -25(12) . . . . ?
C16 Mn1 C17' O7' -41(23) . . . . ?
N1 C1 C2 C3 -2.1(10) . . . . ?
N1 Mn1 C17 O7 154(12) . . . . ?
N1 Mn1 C17' O7' 139(23) . . . . ?
N2 C10 C11 C12 -1.6(10) . . . . ?
N2 Mn1 C17 O7 -117(12) . . . . ?
N2 Mn1 C17' O7' 51(23) . . . . ?
O1 C6 O2 C7 0.8(9) . . . . ?
O2 C7 C8 O3 70.7(7) . . . . ?
O4 C9 O3 C8 -1.8(10) . . . . ?
O5 C16 Mn1 C15 -46(32) . . . . ?
O5 C16 Mn1 N1 -132(31) . . . . ?
O5 C16 Mn1 N2 137(32) . . . . ?
O5 C16 Mn1 Br1 -133(32) . . . . ?
O5 C16 Mn1 C17 43(32) . . . . ?
O5 C16 Mn1 Br1' 43(32) . . . . ?
O5 C16 Mn1 C17' -131(33) . . . . ?
O6 C15 Mn1 C16 -73(18) . . . . ?
O6 C15 Mn1 N1 103(18) . . . . ?
O6 C15 Mn1 N2 26(22) . . . . ?
O6 C15 Mn1 Br1 16(18) . . . . ?
O6 C15 Mn1 C17 -161(18) . . . . ?
O6 C15 Mn1 Br1' -160(18) . . . . ?
O6 C15 Mn1 C17' 12(18) . . . . ?
Br1 Mn1 C17 O7 30(14) . . . . ?
Br1 Mn1 C17' O7' 110(37) . . . . ?
C17 Mn1 C17' O7' -83(27) . . . . ?
Br1' Mn1 C17 O7 -29(32) . . . . ?
Br1' Mn1 C17' O7' -80(27) . . . . ?
C17' Mn1 C17 O7 17(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

