# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1482219'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H47 Cl4 Mn3 N6 O7'
_chemical_formula_sum            'C39 H47 Cl4 Mn3 N6 O7'
_chemical_formula_weight         1018.45

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.157(3)
_cell_length_b                   12.201(2)
_cell_length_c                   27.433(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.37(3)
_cell_angle_gamma                90.00
_cell_volume                     4645.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10275
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            32137
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10275
_reflns_number_gt                6715
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0630P)²+16.7954P] 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         10275
_refine_ls_number_parameters     540
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1816
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.098
_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
Mn1 Mn 0.32305(5) 0.14492(6) 0.16174(3) 0.0305(2) Uani 1 1 d . . .
Mn2 Mn 0.12899(6) 0.07378(8) 0.08481(3) 0.0430(2) Uani 1 1 d . B .
Mn3 Mn 0.55390(6) 0.13216(7) 0.19565(3) 0.0404(2) Uani 1 1 d . . .
Cl1 Cl 0.25066(13) 0.24998(13) 0.21933(6) 0.0573(4) Uani 1 1 d . . .
Cl2 Cl 0.01084(12) -0.07080(16) 0.08503(7) 0.0625(5) Uani 1 1 d . . .
Cl3 Cl 0.23848(11) -0.02318(12) 0.03383(5) 0.0471(4) Uani 1 1 d . . .
Cl4 Cl 0.53883(10) 0.01656(12) 0.11250(6) 0.0452(3) Uani 1 1 d . . .
O1 O 0.2291(3) 0.0313(3) 0.15115(13) 0.0367(8) Uani 1 1 d . . .
O2 O 0.4185(3) 0.0588(3) 0.20306(13) 0.0360(8) Uani 1 1 d . . .
O3 O 0.2440(3) 0.1983(3) 0.10254(13) 0.0370(8) Uani 1 1 d . . .
O4 O 0.4330(3) 0.2262(3) 0.15334(13) 0.0362(8) Uani 1 1 d . . .
O5 O 0.0664(3) 0.1910(4) 0.13699(19) 0.0682(14) Uani 1 1 d . . .
H5 H 0.1061 0.2522 0.1434 0.082 Uiso 1 1 calc R A 1
O6 O 0.0528(3) 0.1656(4) 0.02113(18) 0.0643(13) Uani 1 1 d . . .
H6 H 0.0676 0.1532 -0.0100 0.077 Uiso 1 1 calc R B .
O7 O 0.5512(4) 0.2321(5) 0.26326(19) 0.0752(15) Uani 1 1 d . . .
H7 H 0.5973 0.2872 0.2698 0.090 Uiso 1 1 calc R . .
N1 N 0.3622(3) -0.1243(3) 0.14033(16) 0.0346(10) Uani 1 1 d . . .
H1A H 0.3160 -0.0940 0.1170 0.042 Uiso 1 1 calc R . .
H1B H 0.4165 -0.0853 0.1414 0.042 Uiso 1 1 calc R . .
N2 N 0.3891(3) 0.1784(4) 0.04569(16) 0.0364(10) Uani 1 1 d . . .
H2A H 0.4390 0.1461 0.0661 0.044 Uiso 1 1 calc R . .
H2B H 0.3375 0.1345 0.0441 0.044 Uiso 1 1 calc R . .
N3 N 0.6678(4) 0.2443(5) 0.1840(2) 0.0579(15) Uani 1 1 d . . .
N4 N 0.7904(5) 0.3846(5) 0.1902(2) 0.075(2) Uani 1 1 d . . .
N5 N 0.8605(4) 0.5099(5) 0.2565(2) 0.0590(15) Uani 1 1 d . . .
N6 N 0.8040(7) 0.8788(8) 0.1830(4) 0.122(3) Uani 1 1 d U . .
C1 C 0.3322(4) -0.1138(4) 0.19039(19) 0.0367(12) Uani 1 1 d . . .
H1 H 0.3302 -0.1868 0.2051 0.044 Uiso 1 1 calc R . .
C2 C 0.2323(4) -0.0636(5) 0.1817(2) 0.0386(13) Uani 1 1 d . . .
H2C H 0.1853 -0.1167 0.1656 0.046 Uiso 1 1 calc R . .
H2D H 0.2161 -0.0438 0.2133 0.046 Uiso 1 1 calc R . .
C3 C 0.4049(4) -0.0439(4) 0.2245(2) 0.0396(13) Uani 1 1 d . . .
H3A H 0.3831 -0.0324 0.2555 0.047 Uiso 1 1 calc R . .
H3B H 0.4660 -0.0824 0.2320 0.047 Uiso 1 1 calc R . .
C4 C 0.3797(4) -0.2401(4) 0.1244(2) 0.0367(12) Uani 1 1 d . . .
H4 H 0.3942 -0.2389 0.0909 0.044 Uiso 1 1 calc R . .
C5 C 0.2937(5) -0.3139(5) 0.1248(2) 0.0436(14) Uani 1 1 d . . .
C6 C 0.2026(5) -0.3027(6) 0.1010(3) 0.0559(17) Uani 1 1 d . . .
H6A H 0.1844 -0.2436 0.0798 0.067 Uiso 1 1 calc R . .
C7 C 0.1343(6) -0.3822(7) 0.1085(3) 0.071(2) Uani 1 1 d . . .
H7A H 0.0699 -0.3749 0.0932 0.086 Uiso 1 1 calc R . .
C8 C 0.1643(7) -0.4703(6) 0.1386(3) 0.077(2) Uani 1 1 d . . .
H8 H 0.1199 -0.5244 0.1421 0.092 Uiso 1 1 calc R . .
C9 C 0.2585(7) -0.4813(6) 0.1640(3) 0.069(2) Uani 1 1 d . . .
H9 H 0.2768 -0.5404 0.1852 0.082 Uiso 1 1 calc R . .
C10 C 0.3242(5) -0.4025(5) 0.1572(2) 0.0516(16) Uani 1 1 d . . .
C11 C 0.4264(6) -0.3928(5) 0.1775(2) 0.0531(17) Uani 1 1 d . . .
C12 C 0.4920(7) -0.4597(6) 0.2083(3) 0.075(2) Uani 1 1 d . . .
H12 H 0.4716 -0.5261 0.2193 0.090 Uiso 1 1 calc R . .
C13 C 0.5873(7) -0.4286(8) 0.2226(3) 0.082(3) Uani 1 1 d . . .
H13 H 0.6300 -0.4723 0.2444 0.098 Uiso 1 1 calc R . .
C14 C 0.6188(6) -0.3340(8) 0.2046(3) 0.081(3) Uani 1 1 d . . .
H14 H 0.6835 -0.3148 0.2136 0.097 Uiso 1 1 calc R . .
C15 C 0.5559(5) -0.2657(6) 0.1732(3) 0.0603(18) Uani 1 1 d . . .
H15 H 0.5780 -0.2010 0.1614 0.072 Uiso 1 1 calc R . .
C16 C 0.4614(5) -0.2946(5) 0.1597(2) 0.0452(14) Uani 1 1 d . . .
C17 C 0.3684(4) 0.2861(4) 0.0684(2) 0.0375(12) Uani 1 1 d . . .
H17 H 0.3769 0.3447 0.0452 0.045 Uiso 1 1 calc R . .
C18 C 0.2647(4) 0.2883(5) 0.0749(2) 0.0411(13) Uani 1 1 d . . .
H18A H 0.2530 0.3554 0.0917 0.049 Uiso 1 1 calc R . .
H18B H 0.2223 0.2877 0.0425 0.049 Uiso 1 1 calc R . .
C19 C 0.4393(4) 0.3060(5) 0.1169(2) 0.0417(13) Uani 1 1 d . . .
H19A H 0.5042 0.3062 0.1104 0.050 Uiso 1 1 calc R . .
H19B H 0.4270 0.3776 0.1297 0.050 Uiso 1 1 calc R . .
C20 C 0.4124(4) 0.1862(5) -0.0054(2) 0.0421(13) Uani 1 1 d . . .
H20 H 0.4204 0.1127 -0.0183 0.050 Uiso 1 1 calc R . .
C21 C 0.3344(5) 0.2481(5) -0.0408(2) 0.0467(15) Uani 1 1 d . . .
C22 C 0.2368(5) 0.2266(6) -0.0542(2) 0.0586(17) Uani 1 1 d . . .
H22 H 0.2107 0.1647 -0.0422 0.070 Uiso 1 1 calc R . .
C23 C 0.1792(6) 0.2970(8) -0.0853(3) 0.075(2) Uani 1 1 d . . .
H23 H 0.1136 0.2828 -0.0945 0.090 Uiso 1 1 calc R . .
C24 C 0.2169(7) 0.3887(8) -0.1033(3) 0.079(2) Uani 1 1 d . . .
H24 H 0.1761 0.4355 -0.1245 0.095 Uiso 1 1 calc R . .
C25 C 0.3163(7) 0.4138(6) -0.0904(3) 0.070(2) Uani 1 1 d . . .
H25 H 0.3416 0.4762 -0.1025 0.084 Uiso 1 1 calc R . .
C26 C 0.3747(5) 0.3405(5) -0.0587(2) 0.0512(16) Uani 1 1 d . . .
C27 C 0.4770(5) 0.3442(5) -0.0370(2) 0.0513(16) Uani 1 1 d . . .
C28 C 0.5488(6) 0.4193(6) -0.0421(3) 0.063(2) Uani 1 1 d . . .
H28 H 0.5344 0.4796 -0.0630 0.076 Uiso 1 1 calc R . .
C29 C 0.6400(6) 0.4034(6) -0.0163(3) 0.069(2) Uani 1 1 d . . .
H29 H 0.6874 0.4544 -0.0192 0.083 Uiso 1 1 calc R . .
C30 C 0.6638(6) 0.3136(7) 0.0141(3) 0.075(2) Uani 1 1 d . . .
H30 H 0.7272 0.3033 0.0305 0.089 Uiso 1 1 calc R . .
C31 C 0.5922(6) 0.2372(6) 0.0204(3) 0.065(2) Uani 1 1 d . . .
H31 H 0.6070 0.1773 0.0415 0.078 Uiso 1 1 calc R . .
C32 C 0.5019(5) 0.2537(5) -0.0051(2) 0.0448(14) Uani 1 1 d . . .
C33 C 0.7234(5) 0.3102(5) 0.1900(2) 0.0493(15) Uani 1 1 d . . .
C34 C 0.8248(4) 0.4487(6) 0.2280(3) 0.0517(16) Uani 1 1 d . . .
C35 C -0.0023(16) 0.2014(19) 0.1598(8) 0.102(5) Uani 0.50 1 d PU B 1
H35A H -0.0449 0.1398 0.1525 0.153 Uiso 0.50 1 calc PR B 1
H35B H -0.0370 0.2676 0.1493 0.153 Uiso 0.50 1 calc PR B 1
H35C H 0.0228 0.2046 0.1949 0.153 Uiso 0.50 1 calc PR B 1
C35' C 0.0179(17) 0.1437(19) 0.1755(9) 0.102(5) Uani 0.50 1 d PU B 2
H35D H -0.0284 0.1952 0.1832 0.153 Uiso 0.50 1 calc PR B 2
H35E H 0.0650 0.1283 0.2050 0.153 Uiso 0.50 1 calc PR B 2
H35F H -0.0144 0.0771 0.1632 0.153 Uiso 0.50 1 calc PR B 2
C36 C -0.0168(10) 0.2416(12) 0.0257(6) 0.153(5) Uani 1 1 d U B .
H36A H -0.0730 0.2046 0.0320 0.229 Uiso 1 1 calc R . .
H36B H -0.0334 0.2829 -0.0046 0.229 Uiso 1 1 calc R . .
H36C H 0.0074 0.2902 0.0528 0.229 Uiso 1 1 calc R . .
C37 C 0.4914(7) 0.2239(9) 0.2965(4) 0.104(3) Uani 1 1 d U . .
H37A H 0.4353 0.1823 0.2819 0.156 Uiso 1 1 calc R . .
H37B H 0.4723 0.2959 0.3048 0.156 Uiso 1 1 calc R . .
H37C H 0.5245 0.1876 0.3260 0.156 Uiso 1 1 calc R . .
C38 C 0.7981(7) 0.9470(8) 0.1543(4) 0.088(3) Uani 1 1 d U . .
C39 C 0.7859(7) 1.0303(8) 0.1159(4) 0.100(3) Uani 1 1 d U . .
H39A H 0.7338 1.0101 0.0894 0.150 Uiso 1 1 calc R . .
H39B H 0.8442 1.0366 0.1031 0.150 Uiso 1 1 calc R . .
H39C H 0.7718 1.0993 0.1296 0.150 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
Mn1 O3 1.897(4) . ?
Mn1 O4 1.898(4) . ?
Mn1 O2 1.901(4) . ?
Mn1 O1 1.903(4) . ?
Mn1 Cl1 2.4140(17) . ?
Mn1 Mn3 3.2205(14) . ?
Mn1 Mn2 3.2353(15) . ?
Mn2 O1 2.138(4) . ?
Mn2 O6 2.174(5) . ?
Mn2 O3 2.210(4) . ?
Mn2 O5 2.319(5) . ?
Mn2 Cl2 2.4318(19) . ?
Mn2 Cl3 2.5715(18) . ?
Mn3 O2 2.161(4) . ?
Mn3 N3 2.186(6) . ?
Mn3 N5 2.188(6) 2_645 ?
Mn3 O4 2.193(4) . ?
Mn3 O7 2.226(5) . ?
Mn3 Cl4 2.6544(18) . ?
O1 C2 1.424(6) . ?
O2 C3 1.414(6) . ?
O3 C18 1.397(7) . ?
O4 C19 1.410(7) . ?
O5 C35 1.26(2) . ?
O5 C35' 1.49(2) . ?
O5 H5 0.9300 . ?
O6 C36 1.377(14) . ?
O6 H6 0.9300 . ?
O7 C37 1.364(11) . ?
O7 H7 0.9300 . ?
N1 C4 1.513(6) . ?
N1 C1 1.520(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C20 1.503(7) . ?
N2 C17 1.507(7) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C33 1.114(8) . ?
N4 C33 1.312(8) . ?
N4 C34 1.313(9) . ?
N5 C34 1.126(8) . ?
N5 Mn3 2.188(6) 2_655 ?
N6 C38 1.137(12) . ?
C1 C3 1.510(8) . ?
C1 C2 1.517(8) . ?
C1 H1 0.9800 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C16 1.509(8) . ?
C4 C5 1.516(8) . ?
C4 H4 0.9800 . ?
C5 C6 1.332(9) . ?
C5 C10 1.412(8) . ?
C6 C7 1.414(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.371(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.449(10) . ?
C11 C12 1.390(10) . ?
C11 C16 1.419(9) . ?
C12 C13 1.381(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(9) . ?
C15 H15 0.9300 . ?
C17 C18 1.514(8) . ?
C17 C19 1.520(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C32 1.511(8) . ?
C20 C21 1.521(8) . ?
C20 H20 0.9800 . ?
C21 C22 1.383(9) . ?
C21 C26 1.395(9) . ?
C22 C23 1.363(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.453(10) . ?
C27 C28 1.397(9) . ?
C27 C32 1.410(9) . ?
C28 C29 1.357(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.345(10) . ?
C31 H31 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.450(13) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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 O4 94.36(16) . . ?
O3 Mn1 O2 158.56(16) . . ?
O4 Mn1 O2 81.81(15) . . ?
O3 Mn1 O1 80.98(16) . . ?
O4 Mn1 O1 158.02(16) . . ?
O2 Mn1 O1 94.67(16) . . ?
O3 Mn1 Cl1 97.07(12) . . ?
O4 Mn1 Cl1 105.43(13) . . ?
O2 Mn1 Cl1 104.30(12) . . ?
O1 Mn1 Cl1 96.48(12) . . ?
O3 Mn1 Mn3 131.13(12) . . ?
O4 Mn1 Mn3 41.44(11) . . ?
O2 Mn1 Mn3 40.46(11) . . ?
O1 Mn1 Mn3 130.35(11) . . ?
Cl1 Mn1 Mn3 111.97(6) . . ?
O3 Mn1 Mn2 41.58(11) . . ?
O4 Mn1 Mn2 132.25(11) . . ?
O2 Mn1 Mn2 130.78(11) . . ?
O1 Mn1 Mn2 39.39(11) . . ?
Cl1 Mn1 Mn2 98.85(6) . . ?
Mn3 Mn1 Mn2 149.12(4) . . ?
O1 Mn2 O6 161.69(17) . . ?
O1 Mn2 O3 69.12(13) . . ?
O6 Mn2 O3 92.86(16) . . ?
O1 Mn2 O5 83.92(16) . . ?
O6 Mn2 O5 89.37(19) . . ?
O3 Mn2 O5 78.15(16) . . ?
O1 Mn2 Cl2 99.37(11) . . ?
O6 Mn2 Cl2 98.23(14) . . ?
O3 Mn2 Cl2 167.29(11) . . ?
O5 Mn2 Cl2 95.69(14) . . ?
O1 Mn2 Cl3 88.95(11) . . ?
O6 Mn2 Cl3 93.26(14) . . ?
O3 Mn2 Cl3 86.51(10) . . ?
O5 Mn2 Cl3 164.55(14) . . ?
Cl2 Mn2 Cl3 98.99(7) . . ?
O1 Mn2 Mn1 34.40(10) . . ?
O6 Mn2 Mn1 127.51(14) . . ?
O3 Mn2 Mn1 34.72(9) . . ?
O5 Mn2 Mn1 79.08(13) . . ?
Cl2 Mn2 Mn1 133.55(6) . . ?
Cl3 Mn2 Mn1 87.30(5) . . ?
O2 Mn3 N3 165.16(19) . . ?
O2 Mn3 N5 93.31(18) . 2_645 ?
N3 Mn3 N5 100.2(2) . 2_645 ?
O2 Mn3 O4 69.67(13) . . ?
N3 Mn3 O4 96.66(18) . . ?
N5 Mn3 O4 162.98(18) 2_645 . ?
O2 Mn3 O7 89.26(17) . . ?
N3 Mn3 O7 85.1(2) . . ?
N5 Mn3 O7 88.4(2) 2_645 . ?
O4 Mn3 O7 90.82(18) . . ?
O2 Mn3 Cl4 86.46(11) . . ?
N3 Mn3 Cl4 98.23(16) . . ?
N5 Mn3 Cl4 95.41(17) 2_645 . ?
O4 Mn3 Cl4 84.33(11) . . ?
O7 Mn3 Cl4 174.41(15) . . ?
O2 Mn3 Mn1 34.81(9) . . ?
N3 Mn3 Mn1 131.55(16) . . ?
N5 Mn3 Mn1 128.08(16) 2_645 . ?
O4 Mn3 Mn1 34.94(9) . . ?
O7 Mn3 Mn1 91.76(15) . . ?
Cl4 Mn3 Mn1 82.67(5) . . ?
C2 O1 Mn1 124.2(3) . . ?
C2 O1 Mn2 129.5(3) . . ?
Mn1 O1 Mn2 106.21(16) . . ?
C3 O2 Mn1 126.8(3) . . ?
C3 O2 Mn3 127.1(3) . . ?
Mn1 O2 Mn3 104.73(16) . . ?
C18 O3 Mn1 125.6(3) . . ?
C18 O3 Mn2 130.2(3) . . ?
Mn1 O3 Mn2 103.70(16) . . ?
C19 O4 Mn1 127.9(3) . . ?
C19 O4 Mn3 125.8(3) . . ?
Mn1 O4 Mn3 103.62(16) . . ?
C35 O5 C35' 34.6(12) . . ?
C35 O5 Mn2 142.5(11) . . ?
C35' O5 Mn2 119.1(10) . . ?
C35 O5 H5 108.8 . . ?
C35' O5 H5 121.6 . . ?
Mn2 O5 H5 108.8 . . ?
C36 O6 Mn2 121.6(7) . . ?
C36 O6 H6 119.2 . . ?
Mn2 O6 H6 119.2 . . ?
C37 O7 Mn3 129.1(6) . . ?
C37 O7 H7 115.4 . . ?
Mn3 O7 H7 115.4 . . ?
C4 N1 C1 115.5(4) . . ?
C4 N1 H1A 108.4 . . ?
C1 N1 H1A 108.4 . . ?
C4 N1 H1B 108.4 . . ?
C1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.5 . . ?
C20 N2 C17 115.2(4) . . ?
C20 N2 H2A 108.5 . . ?
C17 N2 H2A 108.5 . . ?
C20 N2 H2B 108.5 . . ?
C17 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C33 N3 Mn3 161.7(6) . . ?
C33 N4 C34 124.9(6) . . ?
C34 N5 Mn3 171.1(6) . 2_655 ?
C3 C1 C2 111.7(5) . . ?
C3 C1 N1 109.3(4) . . ?
C2 C1 N1 108.0(4) . . ?
C3 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
N1 C1 H1 109.3 . . ?
O1 C2 C1 110.0(4) . . ?
O1 C2 H2C 109.7 . . ?
C1 C2 H2C 109.7 . . ?
O1 C2 H2D 109.7 . . ?
C1 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
O2 C3 C1 112.1(4) . . ?
O2 C3 H3A 109.2 . . ?
C1 C3 H3A 109.2 . . ?
O2 C3 H3B 109.2 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C16 C4 N1 112.0(4) . . ?
C16 C4 C5 104.4(5) . . ?
N1 C4 C5 112.0(4) . . ?
C16 C4 H4 109.4 . . ?
N1 C4 H4 109.4 . . ?
C5 C4 H4 109.4 . . ?
C6 C5 C10 122.3(6) . . ?
C6 C5 C4 129.5(6) . . ?
C10 C5 C4 108.2(5) . . ?
C5 C6 C7 118.8(7) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C5 119.2(7) . . ?
C9 C10 C11 131.0(7) . . ?
C5 C10 C11 109.8(6) . . ?
C12 C11 C16 117.9(7) . . ?
C12 C11 C10 133.1(7) . . ?
C16 C11 C10 109.0(5) . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.0(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 121.0(6) . . ?
C15 C16 C4 130.3(6) . . ?
C11 C16 C4 108.5(6) . . ?
N2 C17 C18 109.7(4) . . ?
N2 C17 C19 110.7(4) . . ?
C18 C17 C19 112.4(5) . . ?
N2 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
O3 C18 C17 111.2(4) . . ?
O3 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
O3 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 C17 112.8(4) . . ?
O4 C19 H19A 109.0 . . ?
C17 C19 H19A 109.0 . . ?
O4 C19 H19B 109.0 . . ?
C17 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 C32 111.5(5) . . ?
N2 C20 C21 111.2(5) . . ?
C32 C20 C21 103.6(5) . . ?
N2 C20 H20 110.1 . . ?
C32 C20 H20 110.1 . . ?
C21 C20 H20 110.1 . . ?
C22 C21 C26 121.1(6) . . ?
C22 C21 C20 129.5(6) . . ?
C26 C21 C20 109.3(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 121.6(7) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.0(7) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C21 C26 C25 120.1(7) . . ?
C21 C26 C27 109.0(6) . . ?
C25 C26 C27 130.9(7) . . ?
C28 C27 C32 118.5(7) . . ?
C28 C27 C26 131.7(7) . . ?
C32 C27 C26 109.7(5) . . ?
C29 C28 C27 119.3(7) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.5(7) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 120.2(8) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 118.0(7) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C27 122.4(6) . . ?
C31 C32 C20 129.2(6) . . ?
C27 C32 C20 108.5(6) . . ?
N3 C33 N4 171.4(7) . . ?
N5 C34 N4 171.4(7) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
O5 C35' H35D 109.5 . . ?
O5 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
O5 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 176.5(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 Cl1 0.93 2.62 3.178(5) 119.4 .
O6 H6 Cl2 0.93 2.36 3.098(5) 135.8 3
O7 H7 N6 0.93 2.04 2.897(12) 152.3 2_645
N1 H1A O1 0.90 2.28 2.731(6) 111.0 .
N1 H1A Cl3 0.90 2.48 3.333(5) 157.6 .
N1 H1B Cl4 0.90 2.39 3.248(5) 159.3 .
N2 H2A Cl4 0.90 2.33 3.197(5) 162.7 .
N2 H2B Cl3 0.90 2.36 3.229(5) 161.2 .

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1482230'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H108 Cl10 Mn6 N4 O16'
_chemical_formula_sum            'C78 H108 Cl10 Mn6 N4 O16'
_chemical_formula_weight         2041.82

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   19.121(4)
_cell_length_b                   12.396(3)
_cell_length_c                   20.085(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                90.00
_cell_volume                     4732.3(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10624
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2417
_exptl_absorpt_correction_T_max  0.3846
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            43019
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.41
_reflns_number_total             10624
_reflns_number_gt                6867
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0801P)²+12.2385P] 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         10624
_refine_ls_number_parameters     499
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.111
_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 0.40612(4) 1.08437(6) 0.76782(4) 0.0398(2) Uani 1 1 d . . .
Mn2 Mn 0.42875(5) 1.04358(8) 0.61285(4) 0.0536(3) Uani 1 1 d . . .
Mn3 Mn 0.46441(5) 1.03247(8) 0.91984(4) 0.0519(3) Uani 1 1 d . . .
Cl1 Cl 0.30166(8) 1.19890(13) 0.75910(9) 0.0601(4) Uani 1 1 d . . .
Cl2 Cl 0.38216(12) 0.92221(18) 0.52583(10) 0.0823(5) Uani 1 1 d U . .
Cl3 Cl 0.53720(7) 0.93012(12) 0.65784(8) 0.0529(4) Uani 1 1 d . . .
Cl4 Cl 0.55678(10) 1.11886(15) 1.00170(8) 0.0674(5) Uani 1 1 d . . .
Cl5 Cl 0.55968(7) 0.91537(12) 0.86835(7) 0.0495(3) Uani 1 1 d . . .
O1 O 0.37718(19) 0.9870(3) 0.69727(18) 0.0434(8) Uani 1 1 d . . .
O2 O 0.38975(19) 0.9844(3) 0.83671(18) 0.0454(9) Uani 1 1 d . . .
O3 O 0.45225(19) 1.1512(3) 0.69890(19) 0.0462(9) Uani 1 1 d . . .
O4 O 0.46760(19) 1.1458(3) 0.83865(19) 0.0458(9) Uani 1 1 d . . .
O5 O 0.4909(3) 1.1445(4) 0.5521(2) 0.0771(14) Uani 1 1 d . . .
H5 H 0.5356 1.1185 0.5469 0.093 Uiso 1 1 calc R . .
O6 O 0.3301(3) 1.1574(4) 0.6003(3) 0.0753(14) Uani 1 1 d . . .
H6A H 0.3357 1.2317 0.6047 0.090 Uiso 1 1 calc R . .
O7 O 0.3872(3) 1.1302(5) 0.9696(3) 0.0957(17) Uani 1 1 d U . .
H7A H 0.4005 1.1389 1.0152 0.115 Uiso 1 1 calc R A 1
O8 O 0.3923(5) 0.5179(8) 0.2365(5) 0.149(2) Uani 1 1 d U . .
N1 N 0.4403(2) 0.8091(4) 0.7628(3) 0.0491(11) Uani 1 1 d . . .
H1A H 0.4540 0.8444 0.7273 0.059 Uiso 1 1 calc R . .
H1B H 0.4634 0.8384 0.7999 0.059 Uiso 1 1 calc R . .
N2 N 0.5869(2) 1.1122(4) 0.7676(2) 0.0464(11) Uani 1 1 d . . .
H2A H 0.5753 1.0729 0.8024 0.056 Uiso 1 1 calc R . .
H2B H 0.5681 1.0791 0.7299 0.056 Uiso 1 1 calc R . .
C1 C 0.3610(3) 0.8286(5) 0.7645(3) 0.0499(14) Uani 1 1 d . . .
H1 H 0.3363 0.7592 0.7633 0.060 Uiso 1 1 calc R . .
C2 C 0.3349(3) 0.8938(5) 0.7028(3) 0.0498(13) Uani 1 1 d . . .
H2C H 0.3361 0.8494 0.6632 0.060 Uiso 1 1 calc R . .
H2D H 0.2866 0.9155 0.7055 0.060 Uiso 1 1 calc R . .
C3 C 0.3507(3) 0.8875(5) 0.8293(3) 0.0510(14) Uani 1 1 d . . .
H3A H 0.3011 0.9038 0.8299 0.061 Uiso 1 1 calc R . .
H3B H 0.3649 0.8405 0.8670 0.061 Uiso 1 1 calc R . .
C4 C 0.4625(3) 0.6931(5) 0.7588(3) 0.0573(15) Uani 1 1 d . . .
H4 H 0.5134 0.6904 0.7567 0.069 Uiso 1 1 calc R . .
C5 C 0.4263(4) 0.6322(5) 0.7001(4) 0.0633(17) Uani 1 1 d . . .
C6 C 0.4221(5) 0.6585(7) 0.6325(4) 0.082(2) Uani 1 1 d . . .
H6 H 0.4420 0.7219 0.6185 0.098 Uiso 1 1 calc R . .
C7 C 0.3874(5) 0.5883(8) 0.5864(5) 0.094(3) Uani 1 1 d U . .
H7 H 0.3834 0.6043 0.5409 0.113 Uiso 1 1 calc R . .
C8 C 0.3589(5) 0.4940(8) 0.6088(5) 0.096(3) Uani 1 1 d U . .
H8 H 0.3366 0.4469 0.5773 0.115 Uiso 1 1 calc R . .
C9 C 0.3622(4) 0.4667(6) 0.6758(5) 0.083(2) Uani 1 1 d . . .
H9 H 0.3428 0.4026 0.6894 0.100 Uiso 1 1 calc R . .
C10 C 0.3954(4) 0.5385(5) 0.7225(4) 0.0639(17) Uani 1 1 d . . .
C11 C 0.4073(4) 0.5357(5) 0.7956(4) 0.0661(18) Uani 1 1 d . . .
C12 C 0.3873(4) 0.4599(6) 0.8423(5) 0.085(3) Uani 1 1 d . . .
H12 H 0.3637 0.3970 0.8282 0.102 Uiso 1 1 calc R . .
C13 C 0.4037(5) 0.4814(7) 0.9091(5) 0.091(3) Uani 1 1 d . . .
H13 H 0.3901 0.4325 0.9403 0.109 Uiso 1 1 calc R . .
C14 C 0.4394(5) 0.5722(8) 0.9314(5) 0.089(3) Uani 1 1 d . . .
H14 H 0.4492 0.5843 0.9772 0.107 Uiso 1 1 calc R . .
C15 C 0.4611(4) 0.6466(6) 0.8861(4) 0.0721(19) Uani 1 1 d . . .
H15 H 0.4861 0.7080 0.9009 0.087 Uiso 1 1 calc R . .
C16 C 0.4447(4) 0.6267(5) 0.8185(4) 0.0608(16) Uani 1 1 d . . .
C17 C 0.5527(3) 1.2221(4) 0.7707(3) 0.0469(13) Uani 1 1 d . . .
H17 H 0.5891 1.2779 0.7714 0.056 Uiso 1 1 calc R . .
C18 C 0.5009(3) 1.2363(5) 0.7075(3) 0.0504(14) Uani 1 1 d . . .
H18A H 0.4758 1.3038 0.7104 0.060 Uiso 1 1 calc R . .
H18B H 0.5270 1.2401 0.6688 0.060 Uiso 1 1 calc R . .
C19 C 0.5167(3) 1.2308(5) 0.8341(3) 0.0493(13) Uani 1 1 d . . .
H19A H 0.5518 1.2285 0.8727 0.059 Uiso 1 1 calc R . .
H19B H 0.4924 1.2995 0.8345 0.059 Uiso 1 1 calc R . .
C20 C 0.6647(3) 1.1103(5) 0.7687(3) 0.0519(14) Uani 1 1 d . . .
H20 H 0.6800 1.0352 0.7654 0.062 Uiso 1 1 calc R . .
C21 C 0.6918(3) 1.1744(5) 0.7128(3) 0.0536(15) Uani 1 1 d . . .
C22 C 0.6754(3) 1.1658(6) 0.6446(4) 0.0658(18) Uani 1 1 d . . .
H22 H 0.6409 1.1180 0.6267 0.079 Uiso 1 1 calc R . .
C23 C 0.7114(5) 1.2298(7) 0.6030(4) 0.084(2) Uani 1 1 d . . .
H23 H 0.7000 1.2260 0.5568 0.101 Uiso 1 1 calc R . .
C24 C 0.7643(5) 1.2998(7) 0.6296(5) 0.091(3) Uani 1 1 d . . .
H24 H 0.7883 1.3418 0.6011 0.109 Uiso 1 1 calc R . .
C25 C 0.7816(4) 1.3070(6) 0.6990(4) 0.078(2) Uani 1 1 d . . .
H25 H 0.8176 1.3523 0.7169 0.094 Uiso 1 1 calc R . .
C26 C 0.7442(3) 1.2459(5) 0.7405(4) 0.0607(17) Uani 1 1 d . . .
C27 C 0.7506(3) 1.2376(6) 0.8136(4) 0.0650(18) Uani 1 1 d . . .
C28 C 0.7940(5) 1.2903(7) 0.8629(4) 0.081(2) Uani 1 1 d U . .
H28 H 0.8268 1.3410 0.8520 0.098 Uiso 1 1 calc R . .
C29 C 0.7870(5) 1.2654(8) 0.9277(5) 0.101(3) Uani 1 1 d U . .
H29 H 0.8150 1.3024 0.9610 0.121 Uiso 1 1 calc R . .
C30 C 0.7425(5) 1.1910(8) 0.9466(5) 0.094(3) Uani 1 1 d U . .
H30 H 0.7402 1.1767 0.9918 0.112 Uiso 1 1 calc R . .
C31 C 0.6994(4) 1.1349(7) 0.8974(4) 0.076(2) Uani 1 1 d . . .
H31 H 0.6687 1.0817 0.9092 0.092 Uiso 1 1 calc R . .
C32 C 0.7032(3) 1.1599(5) 0.8312(3) 0.0561(15) Uani 1 1 d . . .
C33 C 0.4732(6) 1.2424(8) 0.5199(5) 0.106(3) Uani 1 1 d U . .
H33A H 0.4518 1.2286 0.4753 0.158 Uiso 1 1 calc R . .
H33B H 0.5150 1.2848 0.5181 0.158 Uiso 1 1 calc R . .
H33C H 0.4408 1.2810 0.5444 0.158 Uiso 1 1 calc R . .
C34 C 0.2599(5) 1.1111(8) 0.5857(5) 0.099(3) Uani 1 1 d U . .
H34A H 0.2608 1.0563 0.5520 0.149 Uiso 1 1 calc R . .
H34B H 0.2273 1.1667 0.5698 0.149 Uiso 1 1 calc R . .
H34C H 0.2454 1.0798 0.6257 0.149 Uiso 1 1 calc R . .
C35 C 0.3262(14) 1.179(2) 0.9492(14) 0.127(6) Uani 0.50 1 d PU B 1
H35A H 0.2996 1.1357 0.9160 0.191 Uiso 0.50 1 calc PR B 1
H35B H 0.3355 1.2483 0.9303 0.191 Uiso 0.50 1 calc PR B 1
H35C H 0.2998 1.1891 0.9868 0.191 Uiso 0.50 1 calc PR B 1
C35' C 0.3095(14) 1.114(2) 0.9521(14) 0.127(6) Uani 0.50 1 d PU B 2
H35D H 0.2868 1.1832 0.9467 0.191 Uiso 0.50 1 calc PR B 2
H35E H 0.2908 1.0749 0.9873 0.191 Uiso 0.50 1 calc PR B 2
H35F H 0.3014 1.0743 0.9110 0.191 Uiso 0.50 1 calc PR B 2
C36 C 0.3767(8) 0.4753(12) 0.2960(7) 0.149(2) Uani 1 1 d U . .
H36A H 0.3888 0.3993 0.2962 0.179 Uiso 1 1 calc R . .
H36B H 0.3261 0.4797 0.2966 0.179 Uiso 1 1 calc R . .
C37 C 0.4084(8) 0.5206(12) 0.3566(7) 0.149(2) Uani 1 1 d U . .
H37A H 0.4584 0.5098 0.3599 0.224 Uiso 1 1 calc R . .
H37B H 0.3899 0.4861 0.3938 0.224 Uiso 1 1 calc R . .
H37C H 0.3984 0.5964 0.3573 0.224 Uiso 1 1 calc R . .
C38 C 0.3549(8) 0.4822(12) 0.1775(7) 0.149(2) Uani 1 1 d U . .
H38A H 0.3053 0.4944 0.1809 0.179 Uiso 1 1 calc R . .
H38B H 0.3616 0.4049 0.1746 0.179 Uiso 1 1 calc R . .
C39 C 0.3711(8) 0.5285(11) 0.1162(7) 0.149(2) Uani 1 1 d U . .
H39A H 0.3561 0.6025 0.1140 0.224 Uiso 1 1 calc R . .
H39B H 0.3472 0.4893 0.0793 0.224 Uiso 1 1 calc R . .
H39C H 0.4210 0.5251 0.1140 0.224 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
Mn1 O1 1.897(4) . ?
Mn1 O4 1.903(4) . ?
Mn1 O2 1.909(4) . ?
Mn1 O3 1.909(4) . ?
Mn1 Cl1 2.4411(16) . ?
Mn1 Mn3 3.1996(14) . ?
Mn1 Mn2 3.2288(14) . ?
Mn2 O1 2.169(4) . ?
Mn2 O5 2.186(5) . ?
Mn2 O3 2.191(4) . ?
Mn2 O6 2.347(5) . ?
Mn2 Cl2 2.403(2) . ?
Mn2 Cl3 2.5857(19) . ?
Mn3 O4 2.158(4) . ?
Mn3 O2 2.159(4) . ?
Mn3 O7 2.228(6) . ?
Mn3 Cl4 2.511(2) 3_677 ?
Mn3 Cl4 2.517(2) . ?
Mn3 Cl5 2.6279(17) . ?
Cl4 Mn3 2.511(2) 3_677 ?
O1 C2 1.421(6) . ?
O2 C3 1.413(7) . ?
O3 C18 1.405(7) . ?
O4 C19 1.421(7) . ?
O5 C33 1.399(11) . ?
O5 H5 0.9300 . ?
O6 C34 1.461(11) . ?
O6 H6A 0.9300 . ?
O7 C35 1.34(3) . ?
O7 C35' 1.50(3) . ?
O7 H7A 0.9300 . ?
O8 C36 1.368(15) . ?
O8 C38 1.389(15) . ?
N1 C4 1.503(7) . ?
N1 C1 1.539(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C20 1.487(7) . ?
N2 C17 1.516(7) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C2 1.517(8) . ?
C1 C3 1.524(8) . ?
C1 H1 0.9800 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.504(10) . ?
C4 C16 1.523(9) . ?
C4 H4 0.9800 . ?
C5 C6 1.390(10) . ?
C5 C10 1.399(10) . ?
C6 C7 1.386(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.463(10) . ?
C11 C16 1.387(10) . ?
C11 C12 1.409(11) . ?
C12 C13 1.370(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(10) . ?
C15 H15 0.9300 . ?
C17 C19 1.515(8) . ?
C17 C18 1.532(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.512(9) . ?
C20 C32 1.516(9) . ?
C20 H20 0.9800 . ?
C21 C22 1.376(9) . ?
C21 C26 1.407(9) . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.465(10) . ?
C27 C28 1.383(10) . ?
C27 C32 1.394(9) . ?
C28 C29 1.359(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.339(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(10) . ?
C31 H31 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36 C37 1.415(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.422(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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 O4 156.78(17) . . ?
O1 Mn1 O2 94.04(16) . . ?
O4 Mn1 O2 81.65(16) . . ?
O1 Mn1 O3 81.64(16) . . ?
O4 Mn1 O3 94.13(16) . . ?
O2 Mn1 O3 158.80(17) . . ?
O1 Mn1 Cl1 98.44(13) . . ?
O4 Mn1 Cl1 104.76(13) . . ?
O2 Mn1 Cl1 103.43(13) . . ?
O3 Mn1 Cl1 97.75(13) . . ?
O1 Mn1 Mn3 128.87(12) . . ?
O4 Mn1 Mn3 40.93(12) . . ?
O2 Mn1 Mn3 41.00(12) . . ?
O3 Mn1 Mn3 129.69(12) . . ?
Cl1 Mn1 Mn3 112.49(6) . . ?
O1 Mn1 Mn2 40.47(11) . . ?
O4 Mn1 Mn2 130.29(12) . . ?
O2 Mn1 Mn2 130.30(12) . . ?
O3 Mn1 Mn2 41.23(12) . . ?
Cl1 Mn1 Mn2 102.51(6) . . ?
Mn3 Mn1 Mn2 145.00(4) . . ?
O1 Mn2 O5 160.45(18) . . ?
O1 Mn2 O3 69.62(14) . . ?
O5 Mn2 O3 90.86(17) . . ?
O1 Mn2 O6 81.35(16) . . ?
O5 Mn2 O6 94.33(19) . . ?
O3 Mn2 O6 79.14(17) . . ?
O1 Mn2 Cl2 101.66(12) . . ?
O5 Mn2 Cl2 97.65(15) . . ?
O3 Mn2 Cl2 169.46(12) . . ?
O6 Mn2 Cl2 93.95(15) . . ?
O1 Mn2 Cl3 88.08(11) . . ?
O5 Mn2 Cl3 92.42(16) . . ?
O3 Mn2 Cl3 88.15(11) . . ?
O6 Mn2 Cl3 165.68(14) . . ?
Cl2 Mn2 Cl3 97.66(8) . . ?
O1 Mn2 Mn1 34.60(10) . . ?
O5 Mn2 Mn1 125.91(15) . . ?
O3 Mn2 Mn1 35.07(10) . . ?
O6 Mn2 Mn1 79.54(13) . . ?
Cl2 Mn2 Mn1 136.16(6) . . ?
Cl3 Mn2 Mn1 86.27(5) . . ?
O4 Mn3 O2 70.50(14) . . ?
O4 Mn3 O7 93.42(19) . . ?
O2 Mn3 O7 94.7(2) . . ?
O4 Mn3 Cl4 168.58(11) . 3_677 ?
O2 Mn3 Cl4 98.09(11) . 3_677 ?
O7 Mn3 Cl4 87.97(17) . 3_677 ?
O4 Mn3 Cl4 98.10(11) . . ?
O2 Mn3 Cl4 168.60(11) . . ?
O7 Mn3 Cl4 85.86(18) . . ?
Cl4 Mn3 Cl4 93.31(6) 3_677 . ?
O4 Mn3 Cl5 89.10(11) . . ?
O2 Mn3 Cl5 88.36(11) . . ?
O7 Mn3 Cl5 176.53(17) . . ?
Cl4 Mn3 Cl5 90.03(7) 3_677 . ?
Cl4 Mn3 Cl5 91.43(6) . . ?
O4 Mn3 Mn1 35.28(10) . . ?
O2 Mn3 Mn1 35.45(10) . . ?
O7 Mn3 Mn1 98.04(17) . . ?
Cl4 Mn3 Mn1 133.30(6) 3_677 . ?
Cl4 Mn3 Mn1 133.18(6) . . ?
Cl5 Mn3 Mn1 85.40(5) . . ?
Mn3 Cl4 Mn3 86.69(6) 3_677 . ?
C2 O1 Mn1 125.5(3) . . ?
C2 O1 Mn2 129.4(3) . . ?
Mn1 O1 Mn2 104.93(16) . . ?
C3 O2 Mn1 127.0(3) . . ?
C3 O2 Mn3 127.8(3) . . ?
Mn1 O2 Mn3 103.55(17) . . ?
C18 O3 Mn1 126.0(4) . . ?
C18 O3 Mn2 129.1(3) . . ?
Mn1 O3 Mn2 103.70(16) . . ?
C19 O4 Mn1 127.4(3) . . ?
C19 O4 Mn3 127.2(3) . . ?
Mn1 O4 Mn3 103.79(17) . . ?
C33 O5 Mn2 129.4(6) . . ?
C33 O5 H5 115.3 . . ?
Mn2 O5 H5 115.3 . . ?
C34 O6 Mn2 119.7(5) . . ?
C34 O6 H6A 120.1 . . ?
Mn2 O6 H6A 120.1 . . ?
C35 O7 C35' 35.1(13) . . ?
C35 O7 Mn3 135.0(13) . . ?
C35' O7 Mn3 120.6(11) . . ?
C35 O7 H7A 112.5 . . ?
C35' O7 H7A 113.8 . . ?
Mn3 O7 H7A 112.5 . . ?
C36 O8 C38 118.9(12) . . ?
C4 N1 C1 115.8(5) . . ?
C4 N1 H1A 108.3 . . ?
C1 N1 H1A 108.3 . . ?
C4 N1 H1B 108.3 . . ?
C1 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
C20 N2 C17 116.7(4) . . ?
C20 N2 H2A 108.1 . . ?
C17 N2 H2A 108.1 . . ?
C20 N2 H2B 108.1 . . ?
C17 N2 H2B 108.1 . . ?
H2A N2 H2B 107.3 . . ?
C2 C1 C3 112.3(5) . . ?
C2 C1 N1 107.6(5) . . ?
C3 C1 N1 108.2(5) . . ?
C2 C1 H1 109.5 . . ?
C3 C1 H1 109.5 . . ?
N1 C1 H1 109.5 . . ?
O1 C2 C1 111.0(4) . . ?
O1 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
O1 C2 H2D 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
O2 C3 C1 112.4(4) . . ?
O2 C3 H3A 109.1 . . ?
C1 C3 H3A 109.1 . . ?
O2 C3 H3B 109.1 . . ?
C1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 114.4(5) . . ?
N1 C4 C16 112.7(5) . . ?
C5 C4 C16 102.9(5) . . ?
N1 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C16 C4 H4 108.8 . . ?
C6 C5 C10 121.8(7) . . ?
C6 C5 C4 128.4(7) . . ?
C10 C5 C4 109.8(6) . . ?
C7 C6 C5 118.5(8) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 119.4(9) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 123.0(9) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 117.8(8) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C9 C10 C5 119.5(7) . . ?
C9 C10 C11 132.0(7) . . ?
C5 C10 C11 108.5(6) . . ?
C16 C11 C12 119.3(8) . . ?
C16 C11 C10 109.4(6) . . ?
C12 C11 C10 131.3(7) . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 122.4(8) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 C4 129.1(6) . . ?
C11 C16 C4 109.2(6) . . ?
C19 C17 N2 109.6(5) . . ?
C19 C17 C18 112.1(5) . . ?
N2 C17 C18 108.1(5) . . ?
C19 C17 H17 109.0 . . ?
N2 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
O3 C18 C17 112.1(5) . . ?
O3 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
O3 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O4 C19 C17 111.4(5) . . ?
O4 C19 H19A 109.3 . . ?
C17 C19 H19A 109.3 . . ?
O4 C19 H19B 109.3 . . ?
C17 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N2 C20 C21 113.8(5) . . ?
N2 C20 C32 113.6(5) . . ?
C21 C20 C32 103.1(5) . . ?
N2 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C32 C20 H20 108.7 . . ?
C22 C21 C26 121.1(6) . . ?
C22 C21 C20 129.8(6) . . ?
C26 C21 C20 108.9(6) . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.3(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 120.0(7) . . ?
C25 C26 C27 130.6(7) . . ?
C21 C26 C27 109.3(6) . . ?
C28 C27 C32 120.1(7) . . ?
C28 C27 C26 131.4(7) . . ?
C32 C27 C26 108.4(6) . . ?
C29 C28 C27 117.6(9) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C30 C29 C28 124.2(10) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C29 C30 C31 118.9(9) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 118.8(8) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 C20 129.6(6) . . ?
C27 C32 C20 110.0(6) . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
O7 C35' H35D 109.5 . . ?
O7 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
O7 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
O8 C36 C37 119.0(13) . . ?
O8 C36 H36A 107.6 . . ?
C37 C36 H36A 107.6 . . ?
O8 C36 H36B 107.6 . . ?
C37 C36 H36B 107.6 . . ?
H36A C36 H36B 107.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 C39 118.1(13) . . ?
O8 C38 H38A 107.8 . . ?
C39 C38 H38A 107.8 . . ?
O8 C38 H38B 107.8 . . ?
C39 C38 H38B 107.8 . . ?
H38A C38 H38B 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 Cl2 0.93 2.32 3.139(6) 147.4 3_676
O7 H7A Cl5 0.93 2.47 3.350(7) 157.4 3_677
N1 H1A O1 0.90 2.34 2.776(6) 110.1 .
N1 H1A Cl3 0.90 2.47 3.314(5) 156.8 .
N1 H1B Cl5 0.90 2.37 3.223(5) 157.1 .
N2 H2A Cl5 0.90 2.40 3.248(5) 158.0 .
N2 H2B Cl3 0.90 2.38 3.225(5) 156.1 .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.091
