# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1041929'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Br3 Mn N3 O3'
_chemical_formula_sum            'C42 H33 Br3 Mn N3 O3'
_chemical_formula_weight         922.35

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.246(2)
_cell_length_b                   12.765(4)
_cell_length_c                   18.256(6)
_cell_angle_alpha                70.607(9)
_cell_angle_beta                 84.283(9)
_cell_angle_gamma                84.456(8)
_cell_volume                     1799.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4601
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.30

_exptl_crystal_description       'Rod shape'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-scan
_diffrn_reflns_number            11577
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.70
_reflns_number_total             6805
_reflns_number_gt                4184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    MERCURY-3.1
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_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)+(0.0841P)²+0.6209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6805
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004

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
Br2 Br 0.74442(8) 0.52579(4) 0.45863(3) 0.0663(2) Uani 1 1 d . . .
Br1 Br -0.01968(7) 0.43407(4) 0.74960(3) 0.06263(19) Uani 1 1 d . . .
Mn1 Mn 0.50325(8) 0.88109(5) 0.70276(3) 0.03514(19) Uani 1 1 d . . .
Br3 Br 0.57327(9) 1.33241(4) 0.86390(3) 0.0731(2) Uani 1 1 d . . .
C13 C 0.5868(6) 0.5852(3) 0.6631(2) 0.0415(10) Uani 1 1 d . . .
H13 H 0.5423 0.5429 0.7131 0.050 Uiso 1 1 calc R . .
O1 O 0.5812(3) 0.7384(2) 0.70564(15) 0.0362(7) Uani 1 1 d . . .
O2 O 0.3031(4) 0.8639(2) 0.66262(16) 0.0395(7) Uani 1 1 d . . .
C16 C 0.1550(5) 0.7402(4) 0.6295(2) 0.0406(10) Uani 1 1 d . . .
H16 H 0.1535 0.7900 0.5776 0.049 Uiso 1 1 calc R . .
N1 N 0.3628(4) 0.8011(3) 0.82064(19) 0.0381(8) Uani 1 1 d . . .
O3 O 0.4345(4) 1.0293(2) 0.69355(17) 0.0439(8) Uani 1 1 d . . .
N3 N 0.6966(4) 0.8908(3) 0.76323(18) 0.0337(8) Uani 1 1 d . . .
C36 C 0.8331(5) 0.8041(3) 0.7789(2) 0.0394(10) Uani 1 1 d . . .
H36A H 0.9363 0.8392 0.7766 0.047 Uiso 1 1 calc R . .
H36B H 0.8437 0.7680 0.7381 0.047 Uiso 1 1 calc R . .
N2 N 0.6409(4) 0.9409(3) 0.58644(19) 0.0378(8) Uani 1 1 d . . .
C1 C 0.7483(6) 1.2103(3) 0.5890(3) 0.0439(11) Uani 1 1 d . . .
H1 H 0.6534 1.2540 0.5682 0.053 Uiso 1 1 calc R . .
C11 C 0.6877(6) 0.5957(4) 0.5355(3) 0.0448(11) Uani 1 1 d . . .
C12 C 0.6256(6) 0.5350(4) 0.6074(3) 0.0464(11) Uani 1 1 d . . .
H12 H 0.6091 0.4584 0.6189 0.056 Uiso 1 1 calc R . .
C14 C 0.6119(5) 0.6976(3) 0.6477(2) 0.0348(9) Uani 1 1 d . . .
C15 C 0.2332(5) 0.7695(3) 0.6835(2) 0.0358(10) Uani 1 1 d . . .
C20 C 0.2234(5) 0.6963(3) 0.7605(2) 0.0375(10) Uani 1 1 d . . .
C29 C 0.4758(5) 1.0957(3) 0.7291(2) 0.0389(10) Uani 1 1 d . . .
C34 C 0.6014(5) 1.0675(3) 0.7798(2) 0.0357(10) Uani 1 1 d . . .
C35 C 0.7088(5) 0.9702(3) 0.7898(2) 0.0362(10) Uani 1 1 d . . .
H35 H 0.7997 0.9637 0.8195 0.043 Uiso 1 1 calc R . .
C37 C 0.8066(6) 0.7177(3) 0.8570(2) 0.0427(11) Uani 1 1 d . . .
C32 C 0.5399(6) 1.2382(3) 0.8069(3) 0.0446(11) Uani 1 1 d . . .
C6 C 0.7785(6) 1.1043(3) 0.5840(2) 0.0383(10) Uani 1 1 d . . .
C9 C 0.6716(5) 0.7589(3) 0.5725(2) 0.0368(10) Uani 1 1 d . . .
C17 C 0.0811(5) 0.6434(4) 0.6482(3) 0.0411(10) Uani 1 1 d . . .
H17 H 0.0299 0.6263 0.6096 0.049 Uiso 1 1 calc R . .
C18 C 0.0803(5) 0.5700(3) 0.7228(3) 0.0419(11) Uani 1 1 d . . .
C19 C 0.1480(5) 0.5964(4) 0.7787(3) 0.0425(11) Uani 1 1 d . . .
H19 H 0.1442 0.5465 0.8307 0.051 Uiso 1 1 calc R . .
C21 C 0.2769(5) 0.7218(4) 0.8252(3) 0.0427(11) Uani 1 1 d . . .
H21 H 0.2448 0.6746 0.8760 0.051 Uiso 1 1 calc R . .
C22 C 0.3823(7) 0.8148(4) 0.8965(3) 0.0525(12) Uani 1 1 d . . .
H22A H 0.4997 0.8184 0.9019 0.063 Uiso 1 1 calc R . .
H22B H 0.3429 0.7490 0.9389 0.063 Uiso 1 1 calc R . .
C23 C 0.2889(6) 0.9191(4) 0.9048(3) 0.0490(12) Uani 1 1 d . . .
C28 C 0.3220(8) 0.9568(5) 0.9624(3) 0.0668(15) Uani 1 1 d . . .
H28 H 0.4032 0.9175 0.9967 0.080 Uiso 1 1 calc R . .
C26 C 0.1244(9) 1.1095(5) 0.9237(4) 0.0790(18) Uani 1 1 d . . .
H26 H 0.0683 1.1748 0.9301 0.095 Uiso 1 1 calc R . .
C25 C 0.0906(8) 1.0724(5) 0.8657(4) 0.0739(17) Uani 1 1 d . . .
H25 H 0.0092 1.1119 0.8315 0.089 Uiso 1 1 calc R . .
C24 C 0.1715(7) 0.9793(4) 0.8557(3) 0.0605(14) Uani 1 1 d . . .
H24 H 0.1467 0.9555 0.8142 0.073 Uiso 1 1 calc R . .
C42 C 0.7236(7) 0.6251(4) 0.8672(3) 0.0565(13) Uani 1 1 d . . .
H42 H 0.6845 0.6134 0.8235 0.068 Uiso 1 1 calc R . .
C41 C 0.6971(10) 0.5501(5) 0.9393(3) 0.089(2) Uani 1 1 d . . .
H41 H 0.6423 0.4854 0.9451 0.106 Uiso 1 1 calc R . .
C39 C 0.8337(10) 0.6559(5) 0.9937(3) 0.097(3) Uani 1 1 d . . .
H39 H 0.8726 0.6664 1.0379 0.116 Uiso 1 1 calc R . .
C38 C 0.8656(8) 0.7320(4) 0.9209(3) 0.0656(16) Uani 1 1 d . . .
H38 H 0.9276 0.7937 0.9148 0.079 Uiso 1 1 calc R . .
C33 C 0.6293(6) 1.1403(4) 0.8189(2) 0.0431(11) Uani 1 1 d . . .
H33 H 0.7123 1.1208 0.8546 0.052 Uiso 1 1 calc R . .
C31 C 0.4220(6) 1.2704(4) 0.7528(3) 0.0492(12) Uani 1 1 d . . .
H31 H 0.3623 1.3406 0.7427 0.059 Uiso 1 1 calc R . .
C30 C 0.3938(6) 1.2002(4) 0.7147(3) 0.0496(12) Uani 1 1 d . . .
H30 H 0.3152 1.2230 0.6768 0.060 Uiso 1 1 calc R . .
C7 C 0.6620(6) 1.0589(3) 0.5479(2) 0.0471(12) Uani 1 1 d . . .
H7A H 0.5546 1.1007 0.5485 0.057 Uiso 1 1 calc R . .
H7B H 0.7007 1.0708 0.4928 0.057 Uiso 1 1 calc R . .
C2 C 0.8524(6) 1.2527(4) 0.6232(3) 0.0490(12) Uani 1 1 d . . .
H2 H 0.8310 1.3262 0.6251 0.059 Uiso 1 1 calc R . .
C3 C 0.9870(6) 1.1907(4) 0.6546(3) 0.0508(12) Uani 1 1 d . . .
H3 H 1.0558 1.2191 0.6813 0.061 Uiso 1 1 calc R . .
C4 C 1.0237(6) 1.0869(4) 0.6479(3) 0.0480(11) Uani 1 1 d . . .
H4 H 1.1208 1.0450 0.6675 0.058 Uiso 1 1 calc R . .
C5 C 0.9203(6) 1.0440(4) 0.6129(2) 0.0432(11) Uani 1 1 d . . .
H5 H 0.9459 0.9721 0.6083 0.052 Uiso 1 1 calc R . .
C8 C 0.6902(6) 0.8763(3) 0.5477(2) 0.0406(10) Uani 1 1 d . . .
H8 H 0.7442 0.9087 0.4978 0.049 Uiso 1 1 calc R . .
C10 C 0.7116(6) 0.7052(4) 0.5175(2) 0.0426(11) Uani 1 1 d . . .
H10 H 0.7561 0.7456 0.4671 0.051 Uiso 1 1 calc R . .
C27 C 0.2405(9) 1.0511(6) 0.9726(4) 0.0828(19) Uani 1 1 d . . .
H27 H 0.2653 1.0754 1.0138 0.099 Uiso 1 1 calc R . .
C40 C 0.7471(11) 0.5658(5) 1.0032(4) 0.108(3) Uani 1 1 d . . .
H40 H 0.7224 0.5150 1.0537 0.129 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C11 1.898(4) . ?
Br1 C18 1.887(4) . ?
Mn1 O1 1.857(3) . ?
Mn1 O3 1.879(3) . ?
Mn1 O2 1.930(3) . ?
Mn1 N3 2.063(3) . ?
Mn1 N2 2.234(4) . ?
Mn1 N1 2.300(4) . ?
Br3 C32 1.886(4) . ?
C13 C12 1.369(6) . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
O1 C14 1.319(5) . ?
O2 C15 1.310(5) . ?
C16 C17 1.356(6) . ?
C16 C15 1.396(6) . ?
C16 H16 0.9500 . ?
N1 C21 1.267(6) . ?
N1 C22 1.477(5) . ?
O3 C29 1.311(5) . ?
N3 C35 1.276(5) . ?
N3 C36 1.479(5) . ?
C36 C37 1.496(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N2 C8 1.269(5) . ?
N2 C7 1.455(5) . ?
C1 C2 1.357(6) . ?
C1 C6 1.383(6) . ?
C1 H1 0.9500 . ?
C11 C10 1.355(6) . ?
C11 C12 1.362(7) . ?
C12 H12 0.9500 . ?
C14 C9 1.403(6) . ?
C15 C20 1.405(6) . ?
C20 C19 1.397(6) . ?
C20 C21 1.443(6) . ?
C29 C30 1.391(6) . ?
C29 C34 1.399(6) . ?
C34 C33 1.392(6) . ?
C34 C35 1.425(6) . ?
C35 H35 0.9500 . ?
C37 C42 1.373(7) . ?
C37 C38 1.380(6) . ?
C32 C33 1.352(6) . ?
C32 C31 1.390(7) . ?
C6 C5 1.385(6) . ?
C6 C7 1.476(6) . ?
C9 C10 1.390(6) . ?
C9 C8 1.434(6) . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(6) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.517(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.353(7) . ?
C23 C24 1.380(7) . ?
C28 C27 1.378(8) . ?
C28 H28 0.9500 . ?
C26 C25 1.357(8) . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C25 C24 1.362(7) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C42 C41 1.358(7) . ?
C42 H42 0.9500 . ?
C41 C40 1.356(8) . ?
C41 H41 0.9500 . ?
C39 C38 1.378(8) . ?
C39 C40 1.366(9) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C33 H33 0.9500 . ?
C31 C30 1.351(6) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 C3 1.358(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C27 H27 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 175.93(14) . . ?
O1 Mn1 O2 90.66(12) . . ?
O3 Mn1 O2 90.39(12) . . ?
O1 Mn1 N3 90.01(12) . . ?
O3 Mn1 N3 89.60(12) . . ?
O2 Mn1 N3 170.64(13) . . ?
O1 Mn1 N2 86.64(12) . . ?
O3 Mn1 N2 89.35(13) . . ?
O2 Mn1 N2 95.26(13) . . ?
N3 Mn1 N2 94.10(13) . . ?
O1 Mn1 N1 87.58(12) . . ?
O3 Mn1 N1 96.45(13) . . ?
O2 Mn1 N1 82.64(12) . . ?
N3 Mn1 N1 88.07(13) . . ?
N2 Mn1 N1 173.83(12) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 O1 Mn1 129.0(2) . . ?
C15 O2 Mn1 123.2(2) . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C21 N1 C22 114.0(4) . . ?
C21 N1 Mn1 116.6(3) . . ?
C22 N1 Mn1 128.4(3) . . ?
C29 O3 Mn1 131.6(3) . . ?
C35 N3 C36 115.0(3) . . ?
C35 N3 Mn1 123.6(3) . . ?
C36 N3 Mn1 121.4(3) . . ?
N3 C36 C37 111.5(4) . . ?
N3 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
N3 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C8 N2 C7 116.7(4) . . ?
C8 N2 Mn1 122.2(3) . . ?
C7 N2 Mn1 120.8(3) . . ?
C2 C1 C6 120.9(4) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 Br2 119.0(3) . . ?
C12 C11 Br2 119.6(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O1 C14 C9 124.2(4) . . ?
O1 C14 C13 117.7(4) . . ?
C9 C14 C13 118.1(4) . . ?
O2 C15 C16 120.2(4) . . ?
O2 C15 C20 123.1(4) . . ?
C16 C15 C20 116.5(4) . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 C21 123.4(4) . . ?
C19 C20 C21 116.3(4) . . ?
O3 C29 C30 118.8(4) . . ?
O3 C29 C34 123.2(4) . . ?
C30 C29 C34 118.0(4) . . ?
C29 C34 C33 119.0(4) . . ?
C29 C34 C35 122.6(4) . . ?
C33 C34 C35 118.3(4) . . ?
N3 C35 C34 127.3(4) . . ?
N3 C35 H35 116.3 . . ?
C34 C35 H35 116.3 . . ?
C42 C37 C38 118.9(4) . . ?
C42 C37 C36 121.9(4) . . ?
C38 C37 C36 119.1(5) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 Br3 120.1(4) . . ?
C31 C32 Br3 119.3(3) . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 C7 120.1(4) . . ?
C5 C6 C7 121.8(4) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 117.2(4) . . ?
C14 C9 C8 123.5(4) . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 Br1 119.4(3) . . ?
C17 C18 Br1 120.7(3) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N1 C21 C20 126.1(4) . . ?
N1 C21 H21 117.0 . . ?
C20 C21 H21 116.9 . . ?
N1 C22 C23 112.1(4) . . ?
N1 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 117.5(5) . . ?
C28 C23 C22 119.3(5) . . ?
C24 C23 C22 123.2(4) . . ?
C23 C28 C27 121.5(6) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C25 C26 C27 118.6(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C24 C25 C26 121.0(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C41 C42 C37 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C42 C41 C40 121.3(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C38 C37 119.4(6) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C30 C31 C32 118.9(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C30 C29 122.3(4) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N2 C7 C6 113.7(3) . . ?
N2 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C8 C9 125.8(4) . . ?
N2 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.106
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk
_database_code_depnum_ccdc_archive 'CCDC 1041930'
_audit_update_record             
;
2015-01-11 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 Br3 Mn N3 O3, C45H40 Br3 Mn N3 O3'
_chemical_formula_sum            'C90 H79 Br6 Mn2 N6 O6'
_chemical_formula_weight         1929.87

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5135(4)
_cell_length_b                   14.5392(6)
_cell_length_c                   25.8603(10)
_cell_angle_alpha                103.534(3)
_cell_angle_beta                 90.011(3)
_cell_angle_gamma                90.013(3)
_cell_volume                     4208.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      0.81
_cell_measurement_theta_max      27.53

_exptl_crystal_description       'Rod shape'
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1938.0
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64441
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_av_sigmaI/netI    0.3157
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         27.53
_reflns_number_total             19368
_reflns_number_gt                5262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1550P)²+0.0000P] 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_number_reflns         19368
_refine_ls_number_parameters     997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br -0.13533(10) 0.63939(10) 0.04437(6) 0.0803(5) Uani 1 1 d . . .
Br6 Br 0.63558(10) 1.13936(10) 0.04435(6) 0.0792(5) Uani 1 1 d . . .
Br5 Br -0.09896(12) 1.25097(11) 0.47642(6) 0.0933(5) Uani 1 1 d . . .
Br4 Br 0.60534(16) 0.56359(12) 0.14025(8) 0.1334(8) Uani 1 1 d . . .
Mn1 Mn 0.19766(12) 0.50923(11) 0.25752(6) 0.0487(5) Uani 1 1 d . . .
Br2 Br 0.59882(12) 0.75094(11) 0.47654(6) 0.0922(5) Uani 1 1 d . . .
Br1 Br -0.10559(16) 0.06373(12) 0.14037(9) 0.1328(8) Uani 1 1 d . . .
Mn2 Mn 0.30200(12) 1.00902(11) 0.25750(6) 0.0492(5) Uani 1 1 d . . .
O1 O 0.3501(5) 0.5556(5) 0.2769(3) 0.0549(19) Uani 1 1 d . . .
O2 O 0.1590(6) 0.6213(5) 0.2348(3) 0.0534(19) Uani 1 1 d . . .
O3 O 0.0493(5) 0.4605(5) 0.2372(3) 0.0517(18) Uani 1 1 d . . .
O4 O 0.3411(5) 1.1225(5) 0.2347(3) 0.0510(18) Uani 1 1 d . . .
O5 O 0.1506(5) 1.0555(5) 0.2768(3) 0.0530(19) Uani 1 1 d . . .
O6 O 0.4511(5) 0.9605(5) 0.2378(3) 0.0549(19) Uani 1 1 d . . .
N2 N 0.2521(7) 0.4551(6) 0.1712(4) 0.055(2) Uani 1 1 d . . .
N3 N 0.1438(7) 0.5823(6) 0.3403(3) 0.045(2) Uani 1 1 d . . .
C15 C 0.0965(9) 0.6200(8) 0.1922(5) 0.052(3) Uani 1 1 d . . .
N1 N 0.2377(7) 0.3826(7) 0.2787(3) 0.053(2) Uani 1 1 d . . .
C94 C 0.2930(9) 0.4052(7) 0.3745(4) 0.047(3) Uani 1 1 d . . .
C61 C 0.5427(9) 1.1325(9) 0.1042(5) 0.052(3) Uani 1 1 d . . .
C65 C 0.3924(8) 1.0541(8) 0.1444(4) 0.048(3) Uani 1 1 d . . .
N6 N 0.3577(7) 1.0827(6) 0.3400(4) 0.052(2) Uani 1 1 d . . .
C80 C 0.1625(8) 1.1369(7) 0.3697(4) 0.047(3) Uani 1 1 d . . .
N5 N 0.2481(7) 0.9548(6) 0.1723(4) 0.056(2) Uani 1 1 d . . .
C91 C 0.3049(9) 0.9784(8) 0.1352(5) 0.056(3) Uani 1 1 d . . .
H11A H 0.2478 0.9946 0.1112 0.067 Uiso 1 1 calc R . .
H11B H 0.3436 0.9216 0.1157 0.067 Uiso 1 1 calc R . .
C46 C 0.4769(9) 0.8707(9) 0.2144(4) 0.053(3) Uani 1 1 d . . .
C51 C 0.4184(9) 0.7920(8) 0.2249(4) 0.053(3) Uani 1 1 d . . .
C50 C 0.4578(11) 0.7020(9) 0.2030(5) 0.069(3) Uani 1 1 d . . .
H104 H 0.4204 0.6503 0.2108 0.082 Uiso 1 1 calc R . .
C49 C 0.5517(11) 0.6884(8) 0.1697(5) 0.070(4) Uani 1 1 d . . .
N4 N 0.2625(7) 0.8828(7) 0.2788(3) 0.052(2) Uani 1 1 d . . .
C12 C -0.0412(9) 0.6326(10) 0.1037(5) 0.060(3) Uani 1 1 d . . .
C11 C 0.0385(9) 0.5597(9) 0.0996(4) 0.058(3) Uani 1 1 d . . .
H2 H 0.0461 0.5146 0.0677 0.070 Uiso 1 1 calc R . .
C10 C 0.1078(9) 0.5534(8) 0.1435(5) 0.049(3) Uani 1 1 d . . .
C9 C 0.1933(10) 0.4800(8) 0.1348(5) 0.061(3) Uani 1 1 d . . .
H4 H 0.2073 0.4478 0.0998 0.073 Uiso 1 1 calc R . .
C93 C 0.3976(9) 0.6011(8) 0.3224(5) 0.051(3) Uani 1 1 d . . .
C20 C 0.3369(8) 0.6372(8) 0.3697(4) 0.047(3) Uani 1 1 d . . .
C22 C 0.2137(9) 0.6252(8) 0.3765(5) 0.052(3) Uani 1 1 d . . .
H7 H 0.1826 0.6507 0.4100 0.063 Uiso 1 1 calc R . .
C23 C 0.0210(8) 0.5747(8) 0.3569(5) 0.058(3) Uani 1 1 d . . .
H8A H 0.0187 0.5800 0.3950 0.069 Uiso 1 1 calc R . .
H8B H -0.0089 0.5128 0.3395 0.069 Uiso 1 1 calc R . .
C24 C -0.0565(8) 0.6503(9) 0.3434(5) 0.055(3) Uani 1 1 d . . .
C25 C -0.1235(10) 0.6330(9) 0.2979(5) 0.070(4) Uani 1 1 d . . .
H10 H -0.1201 0.5743 0.2741 0.084 Uiso 1 1 calc R . .
C26 C -0.1957(9) 0.7027(12) 0.2877(6) 0.081(4) Uani 1 1 d . . .
H11 H -0.2413 0.6902 0.2571 0.097 Uiso 1 1 calc R . .
C27 C -0.2006(10) 0.7896(10) 0.3219(7) 0.079(4) Uani 1 1 d . . .
C29 C -0.1335(13) 0.8065(11) 0.3658(6) 0.098(5) Uani 1 1 d . . .
H13 H -0.1338 0.8664 0.3885 0.117 Uiso 1 1 calc R . .
C30 C -0.0645(10) 0.7370(11) 0.3778(6) 0.084(4) Uani 1 1 d . . .
H14 H -0.0231 0.7492 0.4095 0.101 Uiso 1 1 calc R . .
C28 C -0.2843(12) 0.8671(11) 0.3090(6) 0.123(6) Uani 1 1 d . . .
H15A H -0.3478 0.8369 0.2876 0.185 Uiso 1 1 calc R . .
H15B H -0.2422 0.9058 0.2900 0.185 Uiso 1 1 calc R . .
H15C H -0.3137 0.9060 0.3416 0.185 Uiso 1 1 calc R . .
C21 C 0.3988(9) 0.6819(8) 0.4156(4) 0.056(3) Uani 1 1 d . . .
H16 H 0.3591 0.7061 0.4471 0.068 Uiso 1 1 calc R . .
C16 C 0.5171(10) 0.6899(8) 0.4141(5) 0.058(3) Uani 1 1 d . . .
C17 C 0.5784(10) 0.6550(9) 0.3684(5) 0.069(3) Uani 1 1 d . . .
H18 H 0.6588 0.6613 0.3680 0.083 Uiso 1 1 calc R . .
C92 C 0.5197(9) 0.6102(8) 0.3227(5) 0.063(3) Uani 1 1 d . . .
H19 H 0.5613 0.5856 0.2917 0.076 Uiso 1 1 calc R . .
C14 C 0.0148(9) 0.6943(8) 0.1941(5) 0.055(3) Uani 1 1 d . . .
H20 H 0.0070 0.7406 0.2256 0.066 Uiso 1 1 calc R . .
C13 C -0.0525(9) 0.7002(9) 0.1516(6) 0.068(3) Uani 1 1 d . . .
H21 H -0.1058 0.7492 0.1545 0.081 Uiso 1 1 calc R . .
C31 C 0.0225(9) 0.3723(10) 0.2143(4) 0.054(3) Uani 1 1 d . . .
C32 C -0.0719(10) 0.3555(9) 0.1798(5) 0.065(3) Uani 1 1 d . . .
H23 H -0.1114 0.4060 0.1716 0.078 Uiso 1 1 calc R . .
C33 C -0.1068(10) 0.2647(10) 0.1578(5) 0.073(4) Uani 1 1 d . . .
H24 H -0.1698 0.2540 0.1347 0.087 Uiso 1 1 calc R . .
C34 C -0.0485(11) 0.1879(9) 0.1700(5) 0.071(4) Uani 1 1 d . . .
C35 C 0.0440(10) 0.2029(9) 0.2032(5) 0.062(3) Uani 1 1 d . . .
H26 H 0.0823 0.1515 0.2110 0.075 Uiso 1 1 calc R . .
C36 C 0.0828(9) 0.2950(8) 0.2259(4) 0.052(3) Uani 1 1 d . . .
C37 C 0.1805(9) 0.3071(9) 0.2603(5) 0.059(3) Uani 1 1 d . . .
H28 H 0.2058 0.2534 0.2706 0.070 Uiso 1 1 calc R . .
C38 C 0.3307(9) 0.3750(8) 0.3176(4) 0.063(3) Uani 1 1 d . . .
H1 H 0.3962 0.4136 0.3122 0.075 Uiso 1 1 calc R . .
H29B H 0.3570 0.3098 0.3107 0.075 Uiso 1 1 calc R . .
C45 C 0.3694(9) 0.4444(9) 0.4132(5) 0.066(3) Uani 1 1 d . . .
H30 H 0.4456 0.4540 0.4037 0.079 Uiso 1 1 calc R . .
C44 C 0.3379(11) 0.4709(10) 0.4666(5) 0.079(4) Uani 1 1 d . . .
H31 H 0.3936 0.4980 0.4915 0.095 Uiso 1 1 calc R . .
C42 C 0.2277(12) 0.4583(9) 0.4836(5) 0.069(3) Uani 1 1 d . . .
C41 C 0.1500(10) 0.4153(9) 0.4434(5) 0.070(4) Uani 1 1 d . . .
H33 H 0.0743 0.4038 0.4527 0.084 Uiso 1 1 calc R . .
C40 C 0.1824(10) 0.3891(8) 0.3897(5) 0.063(3) Uani 1 1 d . . .
H34 H 0.1284 0.3605 0.3643 0.076 Uiso 1 1 calc R . .
C43 C 0.1953(12) 0.4810(11) 0.5398(5) 0.107(5) Uani 1 1 d . . .
H35A H 0.2213 0.5437 0.5564 0.161 Uiso 1 1 calc R . .
H35B H 0.2309 0.4364 0.5570 0.161 Uiso 1 1 calc R . .
H35C H 0.1124 0.4777 0.5429 0.161 Uiso 1 1 calc R . .
C8 C 0.3431(10) 0.3789(9) 0.1554(5) 0.074(4) Uani 1 1 d . . .
H36A H 0.3434 0.3407 0.1816 0.089 Uiso 1 1 calc R . .
H36B H 0.4186 0.4088 0.1566 0.089 Uiso 1 1 calc R . .
C5 C 0.3267(10) 0.3142(9) 0.1010(5) 0.056(3) Uani 1 1 d . . .
C4 C 0.3901(10) 0.3204(10) 0.0577(6) 0.073(4) Uani 1 1 d . . .
H38 H 0.4454 0.3679 0.0606 0.088 Uiso 1 1 calc R . .
C3 C 0.3733(12) 0.2568(11) 0.0094(6) 0.080(4) Uani 1 1 d . . .
H39 H 0.4185 0.2625 -0.0194 0.096 Uiso 1 1 calc R . .
C2 C 0.2941(15) 0.1872(11) 0.0026(5) 0.080(4) Uani 1 1 d . . .
C7 C 0.2297(13) 0.1796(10) 0.0450(7) 0.090(4) Uani 1 1 d . . .
H41 H 0.1747 0.1317 0.0411 0.108 Uiso 1 1 calc R . .
C6 C 0.2437(12) 0.2424(11) 0.0949(6) 0.085(4) Uani 1 1 d . . .
H42 H 0.1982 0.2363 0.1237 0.102 Uiso 1 1 calc R . .
C1 C 0.2702(13) 0.1169(10) -0.0499(6) 0.111(5) Uani 1 1 d . . .
H43A H 0.2048 0.1380 -0.0671 0.167 Uiso 1 1 calc R . .
H43B H 0.2534 0.0559 -0.0433 0.167 Uiso 1 1 calc R . .
H43C H 0.3371 0.1123 -0.0725 0.167 Uiso 1 1 calc R . .
C66 C 0.4603(9) 1.0599(9) 0.0996(5) 0.066(3) Uani 1 1 d . . .
H44 H 0.4504 1.0160 0.0674 0.079 Uiso 1 1 calc R . .
C64 C 0.4044(9) 1.1212(8) 0.1919(5) 0.053(3) Uani 1 1 d . . .
C82 C 0.4790(8) 1.0761(8) 0.3574(5) 0.062(3) Uani 1 1 d . . .
H46A H 0.5097 1.0141 0.3406 0.074 Uiso 1 1 calc R . .
H46B H 0.4804 1.0824 0.3956 0.074 Uiso 1 1 calc R . .
C83 C 0.5549(8) 1.1500(9) 0.3440(5) 0.055(3) Uani 1 1 d . . .
C88 C 0.6234(10) 1.1333(10) 0.2993(5) 0.077(4) Uani 1 1 d . . .
H48 H 0.6212 1.0734 0.2766 0.093 Uiso 1 1 calc R . .
C87 C 0.6942(9) 1.1993(12) 0.2862(5) 0.075(4) Uani 1 1 d . . .
H49 H 0.7365 1.1848 0.2547 0.090 Uiso 1 1 calc R . .
C86 C 0.7031(10) 1.2893(11) 0.3205(6) 0.078(4) Uani 1 1 d . . .
C89 C 0.7835(12) 1.3665(12) 0.3096(7) 0.127(6) Uani 1 1 d . . .
H51A H 0.7921 1.4155 0.3414 0.191 Uiso 1 1 calc R . .
H51B H 0.7506 1.3927 0.2821 0.191 Uiso 1 1 calc R . .
H51C H 0.8581 1.3397 0.2984 0.191 Uiso 1 1 calc R . .
C85 C 0.6363(11) 1.3065(9) 0.3645(6) 0.089(4) Uani 1 1 d . . .
H52 H 0.6392 1.3661 0.3875 0.107 Uiso 1 1 calc R . .
C84 C 0.5637(9) 1.2392(10) 0.3767(5) 0.074(4) Uani 1 1 d . . .
H53 H 0.5197 1.2544 0.4076 0.089 Uiso 1 1 calc R . .
C81 C 0.2869(9) 1.1251(8) 0.3755(5) 0.053(3) Uani 1 1 d . . .
H54 H 0.3182 1.1513 0.4089 0.063 Uiso 1 1 calc R . .
C75 C 0.1013(9) 1.0984(8) 0.3221(5) 0.050(3) Uani 1 1 d . . .
C76 C -0.0197(9) 1.1109(9) 0.3225(5) 0.064(3) Uani 1 1 d . . .
H56 H -0.0612 1.0898 0.2911 0.077 Uiso 1 1 calc R . .
C77 C -0.0780(10) 1.1531(9) 0.3677(6) 0.073(4) Uani 1 1 d . . .
H57 H -0.1586 1.1564 0.3673 0.088 Uiso 1 1 calc R . .
C78 C -0.0179(9) 1.1912(8) 0.4142(5) 0.062(3) Uani 1 1 d . . .
C79 C 0.1003(9) 1.1815(8) 0.4160(5) 0.060(3) Uani 1 1 d . . .
H59 H 0.1398 1.2042 0.4478 0.072 Uiso 1 1 calc R . .
C68 C 0.1596(10) 0.8788(9) 0.1555(5) 0.073(4) Uani 1 1 d . . .
H60A H 0.0838 0.9085 0.1578 0.088 Uiso 1 1 calc R . .
H60B H 0.1608 0.8395 0.1812 0.088 Uiso 1 1 calc R . .
C69 C 0.1712(11) 0.8153(11) 0.1014(5) 0.070(4) Uani 1 1 d . . .
C70 C 0.1075(10) 0.8194(10) 0.0576(6) 0.074(4) Uani 1 1 d . . .
H62 H 0.0512 0.8661 0.0603 0.089 Uiso 1 1 calc R . .
C71 C 0.1246(11) 0.7554(11) 0.0089(5) 0.076(4) Uani 1 1 d . . .
H63 H 0.0786 0.7596 -0.0200 0.092 Uiso 1 1 calc R . .
C72 C 0.2070(14) 0.6874(10) 0.0030(6) 0.081(4) Uani 1 1 d . . .
C73 C 0.2706(12) 0.6821(11) 0.0475(7) 0.091(4) Uani 1 1 d . . .
H65 H 0.3270 0.6354 0.0445 0.110 Uiso 1 1 calc R . .
C74 C 0.2537(15) 0.7427(12) 0.0954(5) 0.092(5) Uani 1 1 d . . .
H66 H 0.2973 0.7360 0.1245 0.111 Uiso 1 1 calc R . .
C90 C 0.2275(14) 0.6166(10) -0.0506(6) 0.112(5) Uani 1 1 d . . .
H67A H 0.1546 0.6009 -0.0685 0.167 Uiso 1 1 calc R . .
H67B H 0.2628 0.5603 -0.0445 0.167 Uiso 1 1 calc R . .
H67C H 0.2780 0.6445 -0.0722 0.167 Uiso 1 1 calc R . .
C48 C 0.6070(10) 0.7647(10) 0.1575(5) 0.072(4) Uani 1 1 d . . .
H68 H 0.6695 0.7542 0.1341 0.086 Uiso 1 1 calc R . .
C47 C 0.5727(9) 0.8541(9) 0.1789(5) 0.065(3) Uani 1 1 d . . .
H69 H 0.6116 0.9047 0.1704 0.078 Uiso 1 1 calc R . .
C52 C 0.3195(9) 0.8045(9) 0.2606(4) 0.059(3) Uani 1 1 d . . .
H70 H 0.2942 0.7514 0.2715 0.071 Uiso 1 1 calc R . .
C53 C 0.1708(9) 0.8766(8) 0.3170(4) 0.062(3) Uani 1 1 d . . .
H71A H 0.1420 0.8121 0.3094 0.075 Uiso 1 1 calc R . .
H71B H 0.1070 0.9171 0.3118 0.075 Uiso 1 1 calc R . .
C54 C 0.2089(10) 0.9049(7) 0.3757(5) 0.053(3) Uani 1 1 d . . .
C55 C 0.3196(10) 0.8890(8) 0.3905(5) 0.065(3) Uani 1 1 d . . .
H73 H 0.3739 0.8603 0.3652 0.078 Uiso 1 1 calc R . .
C56 C 0.3497(10) 0.9162(9) 0.4438(6) 0.076(4) Uani 1 1 d . . .
H74 H 0.4258 0.9067 0.4535 0.091 Uiso 1 1 calc R . .
C57 C 0.2729(13) 0.9564(9) 0.4829(5) 0.073(4) Uani 1 1 d . . .
C58 C 0.3070(13) 0.9804(12) 0.5402(5) 0.112(5) Uani 1 1 d . . .
H76A H 0.3848 0.9588 0.5437 0.168 Uiso 1 1 calc R . .
H76B H 0.2548 0.9501 0.5599 0.168 Uiso 1 1 calc R . .
H76C H 0.3034 1.0477 0.5538 0.168 Uiso 1 1 calc R . .
C59 C 0.1609(11) 0.9704(10) 0.4660(6) 0.082(4) Uani 1 1 d . . .
H77 H 0.1054 0.9973 0.4911 0.098 Uiso 1 1 calc R . .
C60 C 0.1299(10) 0.9454(8) 0.4129(5) 0.065(3) Uani 1 1 d . . .
H78 H 0.0547 0.9565 0.4027 0.078 Uiso 1 1 calc R . .
C63 C 0.4862(9) 1.1947(8) 0.1942(5) 0.059(3) Uani 1 1 d . . .
H79 H 0.4947 1.2408 0.2256 0.070 Uiso 1 1 calc R . .
C62 C 0.5541(8) 1.1993(9) 0.1505(5) 0.064(3) Uani 1 1 d . . .
H80 H 0.6075 1.2481 0.1529 0.077 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 C12 1.899(11) . ?
Br6 C61 1.902(10) . ?
Br5 C78 1.887(11) . ?
Br4 C49 1.899(11) . ?
Mn1 O3 1.876(7) . ?
Mn1 O1 1.905(6) . ?
Mn1 O2 1.909(7) . ?
Mn1 N1 2.091(9) . ?
Mn1 N3 2.243(8) . ?
Mn1 N2 2.275(9) . ?
Br2 C16 1.900(10) . ?
Br1 C34 1.904(11) . ?
Mn2 O6 1.881(7) . ?
Mn2 O5 1.894(6) . ?
Mn2 O4 1.930(7) . ?
Mn2 N4 2.087(9) . ?
Mn2 N6 2.245(9) . ?
Mn2 N5 2.247(9) . ?
O1 C93 1.325(12) . ?
O2 C15 1.313(12) . ?
O3 C31 1.317(12) . ?
O4 C64 1.322(12) . ?
O5 C75 1.318(12) . ?
O6 C46 1.338(12) . ?
N2 C9 1.278(12) . ?
N2 C8 1.510(13) . ?
N3 C22 1.281(12) . ?
N3 C23 1.490(11) . ?
C15 C10 1.403(15) . ?
C15 C14 1.426(14) . ?
N1 C37 1.273(13) . ?
N1 C38 1.492(12) . ?
C94 C45 1.354(14) . ?
C94 C40 1.370(14) . ?
C94 C38 1.497(14) . ?
C61 C62 1.361(15) . ?
C61 C66 1.403(14) . ?
C65 C64 1.385(14) . ?
C65 C66 1.417(14) . ?
C65 C91 1.470(14) . ?
N6 C81 1.274(12) . ?
N6 C82 1.478(11) . ?
C80 C75 1.415(14) . ?
C80 C79 1.417(14) . ?
C80 C81 1.455(13) . ?
N5 C91 1.272(12) . ?
N5 C68 1.491(13) . ?
C91 H11A 0.9700 . ?
C91 H11B 0.9700 . ?
C46 C51 1.409(14) . ?
C46 C47 1.419(14) . ?
C51 C50 1.375(14) . ?
C51 C52 1.450(14) . ?
C50 C49 1.368(15) . ?
C50 H104 0.9300 . ?
C49 C48 1.378(16) . ?
N4 C52 1.302(13) . ?
N4 C53 1.462(12) . ?
C12 C11 1.387(15) . ?
C12 C13 1.396(16) . ?
C11 C10 1.409(14) . ?
C11 H2 0.9300 . ?
C10 C9 1.430(14) . ?
C9 H4 0.9300 . ?
C93 C20 1.401(14) . ?
C93 C92 1.411(13) . ?
C20 C21 1.405(14) . ?
C20 C22 1.445(13) . ?
C22 H7 0.9300 . ?
C23 C24 1.519(14) . ?
C23 H8A 0.9700 . ?
C23 H8B 0.9700 . ?
C24 C30 1.366(16) . ?
C24 C25 1.379(15) . ?
C25 C26 1.384(16) . ?
C25 H10 0.9300 . ?
C26 C27 1.363(17) . ?
C26 H11 0.9300 . ?
C27 C29 1.347(17) . ?
C27 C28 1.577(17) . ?
C29 C30 1.377(17) . ?
C29 H13 0.9300 . ?
C30 H14 0.9300 . ?
C28 H15A 0.9600 . ?
C28 H15B 0.9600 . ?
C28 H15C 0.9600 . ?
C21 C16 1.368(13) . ?
C21 H16 0.9300 . ?
C16 C17 1.369(15) . ?
C17 C92 1.384(15) . ?
C17 H18 0.9300 . ?
C92 H19 0.9300 . ?
C14 C13 1.365(15) . ?
C14 H20 0.9300 . ?
C13 H21 0.9300 . ?
C31 C32 1.392(14) . ?
C31 C36 1.412(15) . ?
C32 C33 1.369(15) . ?
C32 H23 0.9300 . ?
C33 C34 1.401(16) . ?
C33 H24 0.9300 . ?
C34 C35 1.353(15) . ?
C35 C36 1.405(15) . ?
C35 H26 0.9300 . ?
C36 C37 1.418(14) . ?
C37 H28 0.9300 . ?
C38 H1 0.9700 . ?
C38 H29B 0.9700 . ?
C45 C44 1.392(16) . ?
C45 H30 0.9300 . ?
C44 C42 1.369(15) . ?
C44 H31 0.9300 . ?
C42 C41 1.403(16) . ?
C42 C43 1.463(16) . ?
C41 C40 1.401(15) . ?
C41 H33 0.9300 . ?
C40 H34 0.9300 . ?
C43 H35A 0.9600 . ?
C43 H35B 0.9600 . ?
C43 H35C 0.9600 . ?
C8 C5 1.511(15) . ?
C8 H36A 0.9700 . ?
C8 H36B 0.9700 . ?
C5 C4 1.355(15) . ?
C5 C6 1.396(16) . ?
C4 C3 1.382(17) . ?
C4 H38 0.9300 . ?
C3 C2 1.342(18) . ?
C3 H39 0.9300 . ?
C2 C7 1.349(18) . ?
C2 C1 1.522(18) . ?
C7 C6 1.406(18) . ?
C7 H41 0.9300 . ?
C6 H42 0.9300 . ?
C1 H43A 0.9600 . ?
C1 H43B 0.9600 . ?
C1 H43C 0.9600 . ?
C66 H44 0.9300 . ?
C64 C63 1.415(14) . ?
C82 C83 1.488(14) . ?
C82 H46A 0.9700 . ?
C82 H46B 0.9700 . ?
C83 C88 1.373(15) . ?
C83 C84 1.376(15) . ?
C88 C87 1.361(16) . ?
C88 H48 0.9300 . ?
C87 C86 1.403(17) . ?
C87 H49 0.9300 . ?
C86 C85 1.348(17) . ?
C86 C89 1.530(18) . ?
C89 H51A 0.9600 . ?
C89 H51B 0.9600 . ?
C89 H51C 0.9600 . ?
C85 C84 1.378(16) . ?
C85 H52 0.9300 . ?
C84 H53 0.9300 . ?
C81 H54 0.9300 . ?
C75 C76 1.405(13) . ?
C76 C77 1.363(15) . ?
C76 H56 0.9300 . ?
C77 C78 1.385(16) . ?
C77 H57 0.9300 . ?
C78 C79 1.371(13) . ?
C79 H59 0.9300 . ?
C68 C69 1.491(16) . ?
C68 H60A 0.9700 . ?
C68 H60B 0.9700 . ?
C69 C70 1.361(16) . ?
C69 C74 1.402(18) . ?
C70 C71 1.394(16) . ?
C70 H62 0.9300 . ?
C71 C72 1.354(17) . ?
C71 H63 0.9300 . ?
C72 C73 1.380(18) . ?
C72 C90 1.539(18) . ?
C73 C74 1.355(19) . ?
C73 H65 0.9300 . ?
C74 H66 0.9300 . ?
C90 H67A 0.9600 . ?
C90 H67B 0.9600 . ?
C90 H67C 0.9600 . ?
C48 C47 1.348(15) . ?
C48 H68 0.9300 . ?
C47 H69 0.9300 . ?
C52 H70 0.9300 . ?
C53 C54 1.541(15) . ?
C53 H71A 0.9700 . ?
C53 H71B 0.9700 . ?
C54 C60 1.355(14) . ?
C54 C55 1.366(14) . ?
C55 C56 1.387(16) . ?
C55 H73 0.9300 . ?
C56 C57 1.367(16) . ?
C56 H74 0.9300 . ?
C57 C59 1.392(16) . ?
C57 C58 1.492(17) . ?
C58 H76A 0.9600 . ?
C58 H76B 0.9600 . ?
C58 H76C 0.9600 . ?
C59 C60 1.382(16) . ?
C59 H77 0.9300 . ?
C60 H78 0.9300 . ?
C63 C62 1.388(15) . ?
C63 H79 0.9300 . ?
C62 H80 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O1 178.4(3) . . ?
O3 Mn1 O2 89.7(3) . . ?
O1 Mn1 O2 91.2(3) . . ?
O3 Mn1 N1 88.7(3) . . ?
O1 Mn1 N1 90.4(3) . . ?
O2 Mn1 N1 177.2(3) . . ?
O3 Mn1 N3 94.5(3) . . ?
O1 Mn1 N3 86.8(3) . . ?
O2 Mn1 N3 88.9(3) . . ?
N1 Mn1 N3 93.5(3) . . ?
O3 Mn1 N2 87.4(3) . . ?
O1 Mn1 N2 91.4(3) . . ?
O2 Mn1 N2 83.5(3) . . ?
N1 Mn1 N2 94.1(3) . . ?
N3 Mn1 N2 172.2(3) . . ?
O6 Mn2 O5 178.9(3) . . ?
O6 Mn2 O4 89.8(3) . . ?
O5 Mn2 O4 91.0(3) . . ?
O6 Mn2 N4 88.5(3) . . ?
O5 Mn2 N4 90.6(3) . . ?
O4 Mn2 N4 177.4(3) . . ?
O6 Mn2 N6 93.6(3) . . ?
O5 Mn2 N6 87.2(3) . . ?
O4 Mn2 N6 88.4(3) . . ?
N4 Mn2 N6 93.7(3) . . ?
O6 Mn2 N5 87.9(3) . . ?
O5 Mn2 N5 91.5(3) . . ?
O4 Mn2 N5 83.9(3) . . ?
N4 Mn2 N5 94.0(3) . . ?
N6 Mn2 N5 172.1(3) . . ?
C93 O1 Mn1 133.3(6) . . ?
C15 O2 Mn1 122.7(7) . . ?
C31 O3 Mn1 127.1(6) . . ?
C64 O4 Mn2 122.6(7) . . ?
C75 O5 Mn2 134.1(6) . . ?
C46 O6 Mn2 126.2(6) . . ?
C9 N2 C8 119.1(9) . . ?
C9 N2 Mn1 118.9(7) . . ?
C8 N2 Mn1 121.3(7) . . ?
C22 N3 C23 116.2(9) . . ?
C22 N3 Mn1 124.4(7) . . ?
C23 N3 Mn1 119.2(7) . . ?
O2 C15 C10 125.0(10) . . ?
O2 C15 C14 118.1(11) . . ?
C10 C15 C14 116.8(11) . . ?
C37 N1 C38 115.5(9) . . ?
C37 N1 Mn1 121.5(7) . . ?
C38 N1 Mn1 123.0(7) . . ?
C45 C94 C40 117.5(11) . . ?
C45 C94 C38 120.9(10) . . ?
C40 C94 C38 121.5(10) . . ?
C62 C61 C66 120.5(10) . . ?
C62 C61 Br6 120.0(9) . . ?
C66 C61 Br6 119.5(9) . . ?
C64 C65 C66 120.4(10) . . ?
C64 C65 C91 123.8(10) . . ?
C66 C65 C91 115.6(11) . . ?
C81 N6 C82 116.1(9) . . ?
C81 N6 Mn2 123.1(7) . . ?
C82 N6 Mn2 120.6(7) . . ?
C75 C80 C79 119.6(9) . . ?
C75 C80 C81 123.3(9) . . ?
C79 C80 C81 116.9(10) . . ?
C91 N5 C68 116.4(9) . . ?
C91 N5 Mn2 120.2(7) . . ?
C68 N5 Mn2 122.6(7) . . ?
N5 C91 C65 123.7(11) . . ?
N5 C91 H11A 106.4 . . ?
C65 C91 H11A 106.4 . . ?
N5 C91 H11B 106.4 . . ?
C65 C91 H11B 106.4 . . ?
H11A C91 H11B 106.5 . . ?
O6 C46 C51 123.9(10) . . ?
O6 C46 C47 117.8(11) . . ?
C51 C46 C47 118.3(11) . . ?
C50 C51 C46 120.0(10) . . ?
C50 C51 C52 119.2(11) . . ?
C46 C51 C52 120.8(11) . . ?
C49 C50 C51 120.3(11) . . ?
C49 C50 H104 119.8 . . ?
C51 C50 H104 119.8 . . ?
C50 C49 C48 120.2(11) . . ?
C50 C49 Br4 119.6(10) . . ?
C48 C49 Br4 120.2(10) . . ?
C52 N4 C53 114.9(9) . . ?
C52 N4 Mn2 122.8(7) . . ?
C53 N4 Mn2 122.2(7) . . ?
C11 C12 C13 119.8(10) . . ?
C11 C12 Br3 120.0(10) . . ?
C13 C12 Br3 120.3(9) . . ?
C12 C11 C10 120.4(11) . . ?
C12 C11 H2 119.8 . . ?
C10 C11 H2 119.8 . . ?
C15 C10 C11 120.6(10) . . ?
C15 C10 C9 122.6(10) . . ?
C11 C10 C9 116.7(11) . . ?
N2 C9 C10 125.3(11) . . ?
N2 C9 H4 117.3 . . ?
C10 C9 H4 117.3 . . ?
O1 C93 C20 125.2(9) . . ?
O1 C93 C92 116.3(10) . . ?
C20 C93 C92 118.5(10) . . ?
C93 C20 C21 119.3(9) . . ?
C93 C20 C22 124.5(9) . . ?
C21 C20 C22 116.1(9) . . ?
N3 C22 C20 125.4(10) . . ?
N3 C22 H7 117.3 . . ?
C20 C22 H7 117.3 . . ?
N3 C23 C24 112.6(8) . . ?
N3 C23 H8A 109.1 . . ?
C24 C23 H8A 109.1 . . ?
N3 C23 H8B 109.1 . . ?
C24 C23 H8B 109.1 . . ?
H8A C23 H8B 107.8 . . ?
C30 C24 C25 118.3(11) . . ?
C30 C24 C23 119.8(11) . . ?
C25 C24 C23 121.9(12) . . ?
C24 C25 C26 120.3(12) . . ?
C24 C25 H10 119.9 . . ?
C26 C25 H10 119.9 . . ?
C27 C26 C25 120.6(12) . . ?
C27 C26 H11 119.7 . . ?
C25 C26 H11 119.7 . . ?
C29 C27 C26 118.8(13) . . ?
C29 C27 C28 122.0(15) . . ?
C26 C27 C28 119.2(14) . . ?
C27 C29 C30 121.4(13) . . ?
C27 C29 H13 119.3 . . ?
C30 C29 H13 119.3 . . ?
C24 C30 C29 120.5(12) . . ?
C24 C30 H14 119.8 . . ?
C29 C30 H14 119.8 . . ?
C27 C28 H15A 109.5 . . ?
C27 C28 H15B 109.5 . . ?
H15A C28 H15B 109.5 . . ?
C27 C28 H15C 109.5 . . ?
H15A C28 H15C 109.5 . . ?
H15B C28 H15C 109.5 . . ?
C16 C21 C20 120.4(10) . . ?
C16 C21 H16 119.8 . . ?
C20 C21 H16 119.8 . . ?
C21 C16 C17 121.4(10) . . ?
C21 C16 Br2 119.7(9) . . ?
C17 C16 Br2 119.0(9) . . ?
C16 C17 C92 119.4(11) . . ?
C16 C17 H18 120.3 . . ?
C92 C17 H18 120.3 . . ?
C17 C92 C93 121.1(10) . . ?
C17 C92 H19 119.5 . . ?
C93 C92 H19 119.5 . . ?
C13 C14 C15 122.4(11) . . ?
C13 C14 H20 118.8 . . ?
C15 C14 H20 118.8 . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 H21 120.0 . . ?
C12 C13 H21 120.0 . . ?
O3 C31 C32 118.6(11) . . ?
O3 C31 C36 121.9(10) . . ?
C32 C31 C36 119.4(11) . . ?
C33 C32 C31 120.2(11) . . ?
C33 C32 H23 119.9 . . ?
C31 C32 H23 119.9 . . ?
C32 C33 C34 120.6(11) . . ?
C32 C33 H24 119.7 . . ?
C34 C33 H24 119.7 . . ?
C35 C34 C33 120.1(11) . . ?
C35 C34 Br1 121.5(11) . . ?
C33 C34 Br1 118.4(10) . . ?
C34 C35 C36 120.8(11) . . ?
C34 C35 H26 119.6 . . ?
C36 C35 H26 119.6 . . ?
C35 C36 C31 118.9(11) . . ?
C35 C36 C37 118.7(11) . . ?
C31 C36 C37 122.4(11) . . ?
N1 C37 C36 127.9(11) . . ?
N1 C37 H28 116.1 . . ?
C36 C37 H28 116.1 . . ?
N1 C38 C94 113.8(8) . . ?
N1 C38 H1 108.8 . . ?
C94 C38 H1 108.8 . . ?
N1 C38 H29B 108.8 . . ?
C94 C38 H29B 108.8 . . ?
H1 C38 H29B 107.7 . . ?
C94 C45 C44 122.3(11) . . ?
C94 C45 H30 118.8 . . ?
C44 C45 H30 118.8 . . ?
C42 C44 C45 122.2(12) . . ?
C42 C44 H31 118.9 . . ?
C45 C44 H31 118.9 . . ?
C44 C42 C41 115.0(11) . . ?
C44 C42 C43 122.7(13) . . ?
C41 C42 C43 122.1(12) . . ?
C40 C41 C42 122.3(11) . . ?
C40 C41 H33 118.8 . . ?
C42 C41 H33 118.8 . . ?
C94 C40 C41 120.5(11) . . ?
C94 C40 H34 119.7 . . ?
C41 C40 H34 119.7 . . ?
C42 C43 H35A 109.5 . . ?
C42 C43 H35B 109.5 . . ?
H35A C43 H35B 109.5 . . ?
C42 C43 H35C 109.5 . . ?
H35A C43 H35C 109.5 . . ?
H35B C43 H35C 109.5 . . ?
N2 C8 C5 115.0(9) . . ?
N2 C8 H36A 108.5 . . ?
C5 C8 H36A 108.5 . . ?
N2 C8 H36B 108.5 . . ?
C5 C8 H36B 108.5 . . ?
H36A C8 H36B 107.5 . . ?
C4 C5 C6 117.9(12) . . ?
C4 C5 C8 123.7(13) . . ?
C6 C5 C8 118.3(12) . . ?
C5 C4 C3 120.7(13) . . ?
C5 C4 H38 119.6 . . ?
C3 C4 H38 119.6 . . ?
C2 C3 C4 122.5(14) . . ?
C2 C3 H39 118.7 . . ?
C4 C3 H39 118.7 . . ?
C3 C2 C7 117.9(13) . . ?
C3 C2 C1 124.7(15) . . ?
C7 C2 C1 117.4(16) . . ?
C2 C7 C6 121.7(14) . . ?
C2 C7 H41 119.2 . . ?
C6 C7 H41 119.2 . . ?
C5 C6 C7 119.2(13) . . ?
C5 C6 H42 120.4 . . ?
C7 C6 H42 120.4 . . ?
C2 C1 H43A 109.5 . . ?
C2 C1 H43B 109.5 . . ?
H43A C1 H43B 109.5 . . ?
C2 C1 H43C 109.5 . . ?
H43A C1 H43C 109.5 . . ?
H43B C1 H43C 109.5 . . ?
C61 C66 C65 119.4(11) . . ?
C61 C66 H44 120.3 . . ?
C65 C66 H44 120.3 . . ?
O4 C64 C65 123.9(10) . . ?
O4 C64 C63 118.0(10) . . ?
C65 C64 C63 118.1(11) . . ?
N6 C82 C83 112.4(8) . . ?
N6 C82 H46A 109.1 . . ?
C83 C82 H46A 109.1 . . ?
N6 C82 H46B 109.1 . . ?
C83 C82 H46B 109.1 . . ?
H46A C82 H46B 107.9 . . ?
C88 C83 C84 115.5(11) . . ?
C88 C83 C82 122.6(12) . . ?
C84 C83 C82 121.9(11) . . ?
C87 C88 C83 123.9(13) . . ?
C87 C88 H48 118.1 . . ?
C83 C88 H48 118.1 . . ?
C88 C87 C86 119.6(12) . . ?
C88 C87 H49 120.2 . . ?
C86 C87 H49 120.2 . . ?
C85 C86 C87 117.0(12) . . ?
C85 C86 C89 120.1(14) . . ?
C87 C86 C89 122.9(13) . . ?
C86 C89 H51A 109.5 . . ?
C86 C89 H51B 109.5 . . ?
H51A C89 H51B 109.5 . . ?
C86 C89 H51C 109.5 . . ?
H51A C89 H51C 109.5 . . ?
H51B C89 H51C 109.5 . . ?
C86 C85 C84 122.5(13) . . ?
C86 C85 H52 118.7 . . ?
C84 C85 H52 118.7 . . ?
C83 C84 C85 121.4(11) . . ?
C83 C84 H53 119.3 . . ?
C85 C84 H53 119.3 . . ?
N6 C81 C80 127.1(10) . . ?
N6 C81 H54 116.4 . . ?
C80 C81 H54 116.4 . . ?
O5 C75 C76 117.8(9) . . ?
O5 C75 C80 124.5(9) . . ?
C76 C75 C80 117.6(10) . . ?
C77 C76 C75 121.7(11) . . ?
C77 C76 H56 119.1 . . ?
C75 C76 H56 119.1 . . ?
C76 C77 C78 120.5(10) . . ?
C76 C77 H57 119.7 . . ?
C78 C77 H57 119.7 . . ?
C79 C78 C77 120.1(10) . . ?
C79 C78 Br5 119.5(10) . . ?
C77 C78 Br5 120.3(8) . . ?
C78 C79 C80 120.2(11) . . ?
C78 C79 H59 119.9 . . ?
C80 C79 H59 119.9 . . ?
N5 C68 C69 117.7(9) . . ?
N5 C68 H60A 107.9 . . ?
C69 C68 H60A 107.9 . . ?
N5 C68 H60B 107.9 . . ?
C69 C68 H60B 107.9 . . ?
H60A C68 H60B 107.2 . . ?
C70 C69 C74 116.8(13) . . ?
C70 C69 C68 126.5(14) . . ?
C74 C69 C68 116.7(13) . . ?
C69 C70 C71 121.7(13) . . ?
C69 C70 H62 119.2 . . ?
C71 C70 H62 119.2 . . ?
C72 C71 C70 121.2(13) . . ?
C72 C71 H63 119.4 . . ?
C70 C71 H63 119.4 . . ?
C71 C72 C73 117.3(13) . . ?
C71 C72 C90 121.8(15) . . ?
C73 C72 C90 120.9(16) . . ?
C74 C73 C72 122.3(14) . . ?
C74 C73 H65 118.9 . . ?
C72 C73 H65 118.9 . . ?
C73 C74 C69 120.7(14) . . ?
C73 C74 H66 119.6 . . ?
C69 C74 H66 119.6 . . ?
C72 C90 H67A 109.5 . . ?
C72 C90 H67B 109.5 . . ?
H67A C90 H67B 109.5 . . ?
C72 C90 H67C 109.5 . . ?
H67A C90 H67C 109.5 . . ?
H67B C90 H67C 109.5 . . ?
C47 C48 C49 121.5(11) . . ?
C47 C48 H68 119.3 . . ?
C49 C48 H68 119.3 . . ?
C48 C47 C46 119.6(12) . . ?
C48 C47 H69 120.2 . . ?
C46 C47 H69 120.2 . . ?
N4 C52 C51 126.6(11) . . ?
N4 C52 H70 116.7 . . ?
C51 C52 H70 116.7 . . ?
N4 C53 C54 114.6(8) . . ?
N4 C53 H71A 108.6 . . ?
C54 C53 H71A 108.6 . . ?
N4 C53 H71B 108.6 . . ?
C54 C53 H71B 108.6 . . ?
H71A C53 H71B 107.6 . . ?
C60 C54 C55 120.1(11) . . ?
C60 C54 C53 118.8(11) . . ?
C55 C54 C53 121.2(11) . . ?
C54 C55 C56 119.0(11) . . ?
C54 C55 H73 120.5 . . ?
C56 C55 H73 120.5 . . ?
C57 C56 C55 123.1(12) . . ?
C57 C56 H74 118.4 . . ?
C55 C56 H74 118.5 . . ?
C56 C57 C59 115.9(12) . . ?
C56 C57 C58 121.5(13) . . ?
C59 C57 C58 122.5(13) . . ?
C57 C58 H76A 109.5 . . ?
C57 C58 H76B 109.5 . . ?
H76A C58 H76B 109.5 . . ?
C57 C58 H76C 109.5 . . ?
H76A C58 H76C 109.5 . . ?
H76B C58 H76C 109.5 . . ?
C60 C59 C57 121.8(12) . . ?
C60 C59 H77 119.1 . . ?
C57 C59 H77 119.1 . . ?
C54 C60 C59 120.1(11) . . ?
C54 C60 H78 119.9 . . ?
C59 C60 H78 119.9 . . ?
C62 C63 C64 121.3(11) . . ?
C62 C63 H79 119.3 . . ?
C64 C63 H79 119.3 . . ?
C61 C62 C63 120.1(11) . . ?
C61 C62 H80 119.9 . . ?
C63 C62 H80 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1041931'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Br3 Cl3 Mn N3 O3'
_chemical_formula_sum            'C42 H30 Br3 Cl3 Mn N3 O3'
_chemical_formula_weight         1025.68

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8296(15)
_cell_length_b                   12.345(2)
_cell_length_c                   20.440(4)
_cell_angle_alpha                76.581(5)
_cell_angle_beta                 85.576(6)
_cell_angle_gamma                70.170(5)
_cell_volume                     2038.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4102
_cell_measurement_theta_min      0.938
_cell_measurement_theta_max      24.55

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13165
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         24.81
_reflns_number_total             6902
_reflns_number_gt                4265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0495P)²+18.9701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6902
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Br2 Br 0.48562(17) 0.86069(10) 1.06542(5) 0.0712(4) Uani 1 1 d . . .
Br3 Br 1.08052(15) 0.09049(9) 0.60615(5) 0.0642(3) Uani 1 1 d . . .
Mn1 Mn 0.56276(15) 0.53460(10) 0.79282(6) 0.0305(3) Uani 1 1 d . . .
Br1 Br -0.24160(15) 0.93367(10) 0.84028(9) 0.0930(5) Uani 1 1 d . . .
Cl3 Cl 0.1984(4) 0.3732(3) 0.48980(13) 0.0674(8) Uani 1 1 d . . .
Cl1 Cl 0.6696(4) 1.0571(2) 0.51325(13) 0.0778(9) Uani 1 1 d . . .
O3 O 0.5253(7) 0.6799(4) 0.8145(2) 0.0324(13) Uani 1 1 d . . .
O2 O 0.3620(7) 0.5232(4) 0.8334(3) 0.0373(13) Uani 1 1 d . . .
Cl2 Cl 1.3524(3) 0.1234(2) 0.75030(17) 0.0741(8) Uani 1 1 d . . .
C13 C 1.1706(12) 0.2888(8) 0.8180(5) 0.054(3) Uani 1 1 d . . .
H13 H 1.2465 0.3288 0.8047 0.065 Uiso 1 1 calc R . .
C40 C 0.7977(12) 0.1573(8) 0.6847(5) 0.052(3) Uani 1 1 d . . .
H40 H 0.7856 0.0865 0.6790 0.063 Uiso 1 1 calc R . .
C8 C 0.7758(12) 0.3264(7) 0.9146(4) 0.047(2) Uani 1 1 d . . .
H8A H 0.6984 0.2860 0.9108 0.056 Uiso 1 1 calc R . .
H8B H 0.8070 0.3071 0.9625 0.056 Uiso 1 1 calc R . .
C27 C 0.3122(12) 0.4130(8) 0.5979(4) 0.050(2) Uani 1 1 d . . .
H27 H 0.3054 0.3386 0.6212 0.060 Uiso 1 1 calc R . .
C28 C 0.3662(12) 0.4781(8) 0.6301(4) 0.046(2) Uani 1 1 d . . .
H28 H 0.3940 0.4499 0.6764 0.055 Uiso 1 1 calc R . .
C33 C 0.7174(14) 0.9341(8) 0.5801(4) 0.052(3) Uani 1 1 d . . .
C17 C 0.0461(11) 0.8089(7) 0.7820(5) 0.044(2) Uani 1 1 d . . .
H17 H 0.0172 0.8756 0.7455 0.052 Uiso 1 1 calc R . .
C32 C 0.8640(13) 0.8464(8) 0.5814(4) 0.051(3) Uani 1 1 d . . .
H32 H 0.9392 0.8515 0.5460 0.061 Uiso 1 1 calc R . .
C1 C 0.5071(10) 0.7135(6) 0.8725(4) 0.0310(18) Uani 1 1 d . . .
C37 C 0.8316(10) 0.3641(7) 0.6994(4) 0.0342(19) Uani 1 1 d . . .
C22 C 0.4491(12) 0.6545(8) 0.6305(4) 0.043(2) Uani 1 1 d . . .
H22A H 0.5681 0.6249 0.6278 0.051 Uiso 1 1 calc R . .
H22B H 0.4114 0.7387 0.6069 0.051 Uiso 1 1 calc R . .
C42 C 0.7045(10) 0.3306(6) 0.7322(4) 0.0311(18) Uani 1 1 d . . .
C39 C 0.9251(11) 0.1905(7) 0.6554(4) 0.042(2) Uani 1 1 d . . .
C26 C 0.2675(11) 0.4565(8) 0.5308(4) 0.044(2) Uani 1 1 d . . .
C10 C 0.9480(11) 0.1743(7) 0.8558(4) 0.044(2) Uani 1 1 d . . .
H10 H 0.8714 0.1346 0.8685 0.052 Uiso 1 1 calc R . .
C34 C 0.6076(13) 0.9293(8) 0.6317(4) 0.050(2) Uani 1 1 d . . .
H34 H 0.5076 0.9913 0.6306 0.061 Uiso 1 1 calc R . .
C7 C 0.6703(11) 0.5127(7) 0.9390(4) 0.042(2) Uani 1 1 d . . .
H7 H 0.7128 0.4692 0.9822 0.050 Uiso 1 1 calc R . .
C41 C 0.6887(11) 0.2258(7) 0.7219(5) 0.046(2) Uani 1 1 d . . .
H41 H 0.6002 0.2025 0.7413 0.055 Uiso 1 1 calc R . .
C21 C 0.2702(10) 0.7189(7) 0.7138(4) 0.0333(19) Uani 1 1 d . . .
H21 H 0.2218 0.7837 0.6780 0.040 Uiso 1 1 calc R . .
C2 C 0.4186(11) 0.8287(7) 0.8743(4) 0.037(2) Uani 1 1 d . . .
H2 H 0.3638 0.8796 0.8347 0.045 Uiso 1 1 calc R . .
C9 C 0.9224(11) 0.2802(7) 0.8741(4) 0.041(2) Uani 1 1 d . . .
C29 C 0.8376(11) 0.6381(6) 0.7467(4) 0.0353(19) Uani 1 1 d . . .
H29A H 0.9565 0.6045 0.7496 0.042 Uiso 1 1 calc R . .
H29B H 0.7978 0.6653 0.7887 0.042 Uiso 1 1 calc R . .
C4 C 0.4895(12) 0.7992(8) 0.9885(4) 0.044(2) Uani 1 1 d . . .
C18 C -0.0512(11) 0.8072(7) 0.8370(5) 0.049(2) Uani 1 1 d . . .
C11 C 1.0818(11) 0.1246(7) 0.8195(5) 0.046(2) Uani 1 1 d . . .
H11 H 1.0982 0.0512 0.8080 0.055 Uiso 1 1 calc R . .
C35 C 0.6463(12) 0.8318(7) 0.6853(4) 0.045(2) Uani 1 1 d . . .
H35 H 0.5710 0.8268 0.7207 0.054 Uiso 1 1 calc R . .
C30 C 0.7912(11) 0.7429(7) 0.6879(4) 0.0337(19) Uani 1 1 d . . .
C23 C 0.3811(10) 0.5855(7) 0.5959(4) 0.0360(19) Uani 1 1 d . . .
C3 C 0.4064(11) 0.8730(8) 0.9306(4) 0.044(2) Uani 1 1 d . . .
H3 H 0.3426 0.9524 0.9303 0.053 Uiso 1 1 calc R . .
C5 C 0.5700(11) 0.6858(8) 0.9903(4) 0.041(2) Uani 1 1 d . . .
H5 H 0.6196 0.6362 1.0312 0.050 Uiso 1 1 calc R . .
C25 C 0.2745(12) 0.5631(8) 0.4970(4) 0.050(2) Uani 1 1 d . . .
H25 H 0.2402 0.5930 0.4514 0.060 Uiso 1 1 calc R . .
C38 C 0.9425(10) 0.2924(7) 0.6625(4) 0.0354(19) Uani 1 1 d . . .
H38 H 1.0311 0.3145 0.6420 0.043 Uiso 1 1 calc R . .
C24 C 0.3322(12) 0.6279(8) 0.5296(4) 0.045(2) Uani 1 1 d . . .
H24 H 0.3382 0.7023 0.5061 0.053 Uiso 1 1 calc R . .
C20 C 0.1258(11) 0.6142(8) 0.8871(4) 0.043(2) Uani 1 1 d . . .
H20 H 0.1502 0.5469 0.9233 0.052 Uiso 1 1 calc R . .
C12 C 1.1918(11) 0.1837(8) 0.8001(5) 0.046(2) Uani 1 1 d . . .
C19 C -0.0116(11) 0.7069(8) 0.8898(5) 0.047(2) Uani 1 1 d . . .
H19 H -0.0807 0.7035 0.9276 0.057 Uiso 1 1 calc R . .
C31 C 0.8994(11) 0.7509(7) 0.6352(4) 0.042(2) Uani 1 1 d . . .
H31 H 0.9998 0.6892 0.6364 0.051 Uiso 1 1 calc R . .
C14 C 1.0386(13) 0.3347(7) 0.8552(5) 0.049(3) Uani 1 1 d . . .
H14 H 1.0258 0.4061 0.8685 0.059 Uiso 1 1 calc R . .
C15 C 0.2320(10) 0.6150(7) 0.8325(4) 0.0320(18) Uani 1 1 d . . .
N2 N 0.7727(7) 0.5441(5) 0.7417(3) 0.0276(14) Uani 1 1 d . . .
N3 N 0.4002(8) 0.6444(6) 0.7010(3) 0.0324(16) Uani 1 1 d . . .
O1 O 0.6004(7) 0.3887(4) 0.7715(3) 0.0360(13) Uani 1 1 d . . .
N1 N 0.6956(9) 0.4554(5) 0.8932(3) 0.0373(17) Uani 1 1 d . . .
C16 C 0.1871(10) 0.7153(7) 0.7781(4) 0.0341(19) Uani 1 1 d . . .
C36 C 0.8605(10) 0.4685(6) 0.7094(4) 0.0314(18) Uani 1 1 d . . .
H36 H 0.9553 0.4818 0.6895 0.038 Uiso 1 1 calc R . .
C6 C 0.5838(10) 0.6370(7) 0.9331(4) 0.0361(19) 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
Br2 C4 1.891(8) . ?
Br3 C39 1.906(8) . ?
Mn1 O3 1.863(5) . ?
Mn1 O1 1.866(5) . ?
Mn1 O2 1.933(6) . ?
Mn1 N2 2.081(7) . ?
Mn1 N1 2.280(7) . ?
Mn1 N3 2.309(6) . ?
Br1 C18 1.876(9) . ?
Cl3 C26 1.742(9) . ?
Cl1 C33 1.744(9) . ?
O3 C1 1.325(8) . ?
O2 C15 1.309(9) . ?
Cl2 C12 1.736(9) . ?
C13 C14 1.368(14) . ?
C13 C12 1.377(13) . ?
C13 H13 0.9500 . ?
C40 C41 1.360(12) . ?
C40 C39 1.374(13) . ?
C40 H40 0.9500 . ?
C8 N1 1.479(10) . ?
C8 C9 1.497(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C28 1.364(12) . ?
C27 C26 1.388(12) . ?
C27 H27 0.9500 . ?
C28 C23 1.391(11) . ?
C28 H28 0.9500 . ?
C33 C32 1.374(14) . ?
C33 C34 1.383(13) . ?
C17 C18 1.362(13) . ?
C17 C16 1.394(12) . ?
C17 H17 0.9500 . ?
C32 C31 1.378(12) . ?
C32 H32 0.9500 . ?
C1 C2 1.378(11) . ?
C1 C6 1.427(11) . ?
C37 C38 1.386(11) . ?
C37 C42 1.397(11) . ?
C37 C36 1.456(11) . ?
C22 N3 1.463(9) . ?
C22 C23 1.509(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C42 O1 1.307(9) . ?
C42 C41 1.411(11) . ?
C39 C38 1.359(11) . ?
C26 C25 1.356(12) . ?
C10 C11 1.381(12) . ?
C10 C9 1.384(11) . ?
C10 H10 0.9500 . ?
C34 C35 1.389(12) . ?
C34 H34 0.9500 . ?
C7 N1 1.264(10) . ?
C7 C6 1.444(11) . ?
C7 H7 0.9500 . ?
C41 H41 0.9500 . ?
C21 N3 1.257(10) . ?
C21 C16 1.454(11) . ?
C21 H21 0.9500 . ?
C2 C3 1.365(11) . ?
C2 H2 0.9500 . ?
C9 C14 1.393(13) . ?
C29 N2 1.484(9) . ?
C29 C30 1.511(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C4 C5 1.330(12) . ?
C4 C3 1.397(13) . ?
C18 C19 1.401(13) . ?
C11 C12 1.385(12) . ?
C11 H11 0.9500 . ?
C35 C30 1.369(12) . ?
C35 H35 0.9500 . ?
C30 C31 1.392(12) . ?
C23 C24 1.381(11) . ?
C3 H3 0.9500 . ?
C5 C6 1.416(10) . ?
C5 H5 0.9500 . ?
C25 C24 1.386(12) . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C24 H24 0.9500 . ?
C20 C19 1.365(12) . ?
C20 C15 1.401(11) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.422(11) . ?
N2 C36 1.276(9) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O1 179.7(2) . . ?
O3 Mn1 O2 91.8(2) . . ?
O1 Mn1 O2 88.1(2) . . ?
O3 Mn1 N2 91.2(2) . . ?
O1 Mn1 N2 88.9(2) . . ?
O2 Mn1 N2 175.1(2) . . ?
O3 Mn1 N1 85.5(2) . . ?
O1 Mn1 N1 94.2(2) . . ?
O2 Mn1 N1 92.2(2) . . ?
N2 Mn1 N1 91.9(2) . . ?
O3 Mn1 N3 84.6(2) . . ?
O1 Mn1 N3 95.6(2) . . ?
O2 Mn1 N3 83.1(2) . . ?
N2 Mn1 N3 93.3(2) . . ?
N1 Mn1 N3 168.9(2) . . ?
C1 O3 Mn1 132.9(5) . . ?
C15 O2 Mn1 123.1(5) . . ?
C14 C13 C12 119.1(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C41 C40 C39 120.1(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N1 C8 C9 113.2(7) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C28 C27 C26 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 120.8(8) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C32 C33 C34 121.5(9) . . ?
C32 C33 Cl1 119.8(8) . . ?
C34 C33 Cl1 118.6(8) . . ?
C18 C17 C16 121.6(9) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C33 C32 C31 118.6(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
O3 C1 C2 119.4(7) . . ?
O3 C1 C6 122.6(7) . . ?
C2 C1 C6 118.0(7) . . ?
C38 C37 C42 120.7(7) . . ?
C38 C37 C36 118.4(8) . . ?
C42 C37 C36 120.5(7) . . ?
N3 C22 C23 111.5(7) . . ?
N3 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O1 C42 C37 125.0(7) . . ?
O1 C42 C41 118.1(7) . . ?
C37 C42 C41 116.9(7) . . ?
C38 C39 C40 120.5(8) . . ?
C38 C39 Br3 120.1(7) . . ?
C40 C39 Br3 119.4(6) . . ?
C25 C26 C27 121.2(8) . . ?
C25 C26 Cl3 119.6(7) . . ?
C27 C26 Cl3 119.2(7) . . ?
C11 C10 C9 121.8(9) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C35 C34 C33 118.6(9) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N1 C7 C6 127.2(8) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C40 C41 C42 121.4(9) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
N3 C21 C16 126.2(8) . . ?
N3 C21 H21 116.9 . . ?
C16 C21 H21 116.9 . . ?
C3 C2 C1 122.9(8) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C10 C9 C14 117.3(9) . . ?
C10 C9 C8 118.2(8) . . ?
C14 C9 C8 124.4(8) . . ?
N2 C29 C30 113.3(6) . . ?
N2 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 Br2 119.7(7) . . ?
C3 C4 Br2 119.7(6) . . ?
C17 C18 C19 119.1(8) . . ?
C17 C18 Br1 120.6(8) . . ?
C19 C18 Br1 120.3(7) . . ?
C10 C11 C12 118.9(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C30 C35 C34 121.1(9) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C30 C31 118.8(8) . . ?
C35 C30 C29 121.9(8) . . ?
C31 C30 C29 119.3(8) . . ?
C24 C23 C28 118.7(8) . . ?
C24 C23 C22 120.5(8) . . ?
C28 C23 C22 120.9(7) . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C26 C25 C24 119.3(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C39 C38 C37 120.3(8) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C23 C24 C25 120.8(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C19 C20 C15 122.1(9) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 Cl2 121.4(8) . . ?
C11 C12 Cl2 117.7(7) . . ?
C20 C19 C18 120.3(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C32 C31 C30 121.3(9) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C13 C14 C9 122.1(8) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
O2 C15 C20 118.8(7) . . ?
O2 C15 C16 124.1(7) . . ?
C20 C15 C16 117.0(8) . . ?
C36 N2 C29 115.2(7) . . ?
C36 N2 Mn1 124.8(5) . . ?
C29 N2 Mn1 119.8(5) . . ?
C21 N3 C22 117.0(7) . . ?
C21 N3 Mn1 115.4(5) . . ?
C22 N3 Mn1 125.9(5) . . ?
C42 O1 Mn1 132.9(5) . . ?
C7 N1 C8 115.8(7) . . ?
C7 N1 Mn1 121.3(6) . . ?
C8 N1 Mn1 120.5(5) . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 C21 117.0(8) . . ?
C15 C16 C21 122.6(7) . . ?
N2 C36 C37 127.3(8) . . ?
N2 C36 H36 116.4 . . ?
C37 C36 H36 116.4 . . ?
C5 C6 C1 117.7(7) . . ?
C5 C6 C7 118.9(7) . . ?
C1 C6 C7 123.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.81
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.113
