# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_sad3
_database_code_depnum_ccdc_archive 'CCDC 1449350'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_audit_creation_date             2014-07-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H61 Mn N2 O3, C H2 Cl2'
_chemical_formula_sum            'C57 H63 Cl2 Mn N2 O3'
_chemical_formula_weight         949.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.958(5)
_cell_length_b                   11.988(2)
_cell_length_c                   18.415(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.50(3)
_cell_angle_gamma                90.00
_cell_volume                     4998.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36581
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.629890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0857 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.6299.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6543
_reflns_number_total             8743
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0940P)²+13.6170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2042
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24702(2) 0.95833(5) 0.38292(3) 0.02125(19) Uani 1 1 d U . .
O2 O 0.18286(12) 0.9525(3) 0.30705(14) 0.0313(7) Uani 1 1 d . . .
O1 O 0.20203(12) 1.0394(2) 0.44054(14) 0.0288(7) Uani 1 1 d . . .
N2 N 0.29473(13) 0.8780(3) 0.32074(16) 0.0211(7) Uani 1 1 d . . .
N1 N 0.30454(13) 0.9247(3) 0.47090(16) 0.0211(7) Uani 1 1 d . . .
O3 O 0.28889(18) 1.1214(3) 0.3558(2) 0.0572(10) Uani 1 1 d DU . .
H3 H 0.279(3) 1.154(2) 0.3127(9) 0.086 Uiso 1 1 d D . .
C19 C 0.15620(18) 0.8540(3) 0.0872(2) 0.0258(9) Uani 1 1 d . . .
C22 C 0.17474(17) 0.9200(4) 0.2369(2) 0.0248(9) Uani 1 1 d . . .
C27 C 0.06575(19) 0.9804(5) 0.2255(2) 0.0417(12) Uani 1 1 d U . .
C13 C 0.35320(16) 0.8428(3) 0.3410(2) 0.0218(8) Uani 1 1 d . . .
C44 C 0.47943(17) 0.9771(4) 0.3583(2) 0.0291(9) Uani 1 1 d . . .
C10 C 0.36204(16) 0.8858(3) 0.4733(2) 0.0211(8) Uani 1 1 d . . .
C7 C 0.29711(17) 0.9444(3) 0.5414(2) 0.0214(8) Uani 1 1 d . . .
C43 C 0.49145(17) 0.8698(4) 0.3988(2) 0.0270(9) Uani 1 1 d . . .
C5 C 0.23440(18) 0.9675(3) 0.6359(2) 0.0260(9) Uani 1 1 d . . .
H5 H 0.2630 0.9266 0.6684 0.031 Uiso 1 1 calc R . .
C50 C 0.41671(19) 0.6347(4) 0.4876(2) 0.0324(10) Uani 1 1 d . . .
C11 C 0.38501(16) 0.8485(3) 0.4123(2) 0.0216(8) Uani 1 1 d . . .
C12 C 0.44742(17) 0.8078(3) 0.4241(2) 0.0242(9) Uani 1 1 d . . .
C14 C 0.37249(18) 0.7976(4) 0.2787(2) 0.0272(9) Uani 1 1 d . . .
H14 H 0.4106 0.7678 0.2770 0.033 Uiso 1 1 calc R . .
C15 C 0.32716(17) 0.8040(4) 0.2214(2) 0.0259(9) Uani 1 1 d . . .
H15 H 0.3277 0.7794 0.1725 0.031 Uiso 1 1 calc R . .
C20 C 0.11110(19) 0.8983(4) 0.1211(2) 0.0328(10) Uani 1 1 d . . .
H20 H 0.0731 0.9060 0.0921 0.039 Uiso 1 1 calc R . .
C16 C 0.27883(17) 0.8544(3) 0.2480(2) 0.0232(8) Uani 1 1 d . . .
C40 C 0.5203(2) 0.6715(4) 0.4734(3) 0.0390(11) Uani 1 1 d . . .
H40 H 0.5306 0.6041 0.4995 0.047 Uiso 1 1 calc R . .
C9 C 0.39045(17) 0.8855(3) 0.5476(2) 0.0248(9) Uani 1 1 d . . .
H9 H 0.4302 0.8648 0.5651 0.030 Uiso 1 1 calc R . .
C21 C 0.11803(18) 0.9315(4) 0.1936(2) 0.0311(10) Uani 1 1 d . . .
C18 C 0.21049(18) 0.8422(3) 0.1303(2) 0.0258(9) Uani 1 1 d . . .
H18 H 0.2421 0.8117 0.1094 0.031 Uiso 1 1 calc R . .
C39 C 0.46188(18) 0.7063(4) 0.4615(2) 0.0290(9) Uani 1 1 d . . .
C4 C 0.18558(19) 1.0088(4) 0.6610(2) 0.0282(9) Uani 1 1 d . . .
C42 C 0.54948(19) 0.8306(4) 0.4114(3) 0.0354(10) Uani 1 1 d . . .
H42 H 0.5795 0.8726 0.3941 0.042 Uiso 1 1 calc R . .
C3 C 0.14740(19) 1.0750(4) 0.6124(2) 0.0309(10) Uani 1 1 d . . .
H3A H 0.1152 1.1091 0.6304 0.037 Uiso 1 1 calc R . .
C23 C 0.14187(19) 0.8178(4) 0.0067(2) 0.0343(10) Uani 1 1 d U . .
C51 C 0.4217(2) 0.6080(4) 0.5620(3) 0.0434(12) Uani 1 1 d . . .
H51 H 0.4540 0.6364 0.5959 0.052 Uiso 1 1 calc R . .
C37 C 0.1535(3) 1.0863(5) 0.7750(3) 0.0549(15) Uani 1 1 d . . .
H37A H 0.1865 1.1392 0.7817 0.082 Uiso 1 1 calc R . .
H37B H 0.1435 1.0668 0.8231 0.082 Uiso 1 1 calc R . .
H37C H 0.1192 1.1205 0.7444 0.082 Uiso 1 1 calc R . .
C2 C 0.15286(18) 1.0949(4) 0.5396(2) 0.0298(9) Uani 1 1 d . . .
C49 C 0.45250(19) 1.0662(4) 0.3872(3) 0.0351(10) Uani 1 1 d . . .
H49 H 0.4394 1.0591 0.4333 0.042 Uiso 1 1 calc R . .
C35 C 0.1712(2) 0.9812(4) 0.7374(2) 0.0342(10) Uani 1 1 d . . .
C1 C 0.19938(18) 1.0388(3) 0.5125(2) 0.0243(9) Uani 1 1 d . . .
C30 C 0.0094(2) 0.9850(7) 0.1679(3) 0.075(2) Uani 1 1 d U . .
H30A H 0.0165 1.0306 0.1260 0.113 Uiso 1 1 calc R . .
H30B H -0.0226 1.0181 0.1899 0.113 Uiso 1 1 calc R . .
H30C H -0.0017 0.9093 0.1508 0.113 Uiso 1 1 calc R . .
C31 C 0.1084(2) 1.1701(4) 0.4913(2) 0.0388(11) Uani 1 1 d . . .
C55 C 0.3695(2) 0.5906(4) 0.4391(3) 0.0443(12) Uani 1 1 d . . .
H55 H 0.3654 0.6069 0.3880 0.053 Uiso 1 1 calc R . .
C8 C 0.35001(17) 0.9205(3) 0.5896(2) 0.0237(8) Uani 1 1 d . . .
H8 H 0.3564 0.9274 0.6417 0.028 Uiso 1 1 calc R . .
C6 C 0.24276(17) 0.9846(3) 0.5628(2) 0.0227(8) Uani 1 1 d . . .
C52 C 0.3803(3) 0.5407(5) 0.5871(3) 0.0581(16) Uani 1 1 d . . .
H52 H 0.3844 0.5229 0.6380 0.070 Uiso 1 1 calc R . .
C24 C 0.1960(2) 0.7800(4) -0.0238(2) 0.0367(11) Uani 1 1 d U . .
H24A H 0.2250 0.8407 -0.0193 0.055 Uiso 1 1 calc R . .
H24B H 0.1847 0.7599 -0.0758 0.055 Uiso 1 1 calc R . .
H24C H 0.2135 0.7151 0.0039 0.055 Uiso 1 1 calc R . .
C17 C 0.22046(17) 0.8744(3) 0.2049(2) 0.0244(9) Uani 1 1 d . . .
C48 C 0.4447(2) 1.1656(5) 0.3489(3) 0.0533(14) Uani 1 1 d . . .
H48 H 0.4261 1.2264 0.3689 0.064 Uiso 1 1 calc R . .
C45 C 0.4989(2) 0.9921(5) 0.2916(3) 0.0464(12) Uani 1 1 d . . .
H45 H 0.5183 0.9324 0.2716 0.056 Uiso 1 1 calc R . .
C46 C 0.4907(3) 1.0915(6) 0.2537(3) 0.0615(16) Uani 1 1 d . . .
H46 H 0.5042 1.0994 0.2079 0.074 Uiso 1 1 calc R . .
C34 C 0.0738(3) 1.2440(5) 0.5375(3) 0.0569(16) Uani 1 1 d . . .
H34A H 0.0490 1.1970 0.5635 0.085 Uiso 1 1 calc R . .
H34B H 0.0488 1.2959 0.5050 0.085 Uiso 1 1 calc R . .
H34C H 0.1016 1.2863 0.5734 0.085 Uiso 1 1 calc R . .
C28 C 0.0528(2) 0.9057(5) 0.2881(3) 0.0496(13) Uani 1 1 d U . .
H28A H 0.0419 0.8310 0.2689 0.074 Uiso 1 1 calc R . .
H28B H 0.0202 0.9375 0.3095 0.074 Uiso 1 1 calc R . .
H28C H 0.0881 0.9008 0.3261 0.074 Uiso 1 1 calc R . .
C29 C 0.0804(2) 1.1007(5) 0.2516(3) 0.0525(14) Uani 1 1 d U . .
H29A H 0.1161 1.1006 0.2891 0.079 Uiso 1 1 calc R . .
H29B H 0.0474 1.1316 0.2728 0.079 Uiso 1 1 calc R . .
H29C H 0.0871 1.1466 0.2097 0.079 Uiso 1 1 calc R . .
C32 C 0.1395(3) 1.2494(5) 0.4452(3) 0.0522(14) Uani 1 1 d . . .
H32A H 0.1692 1.2930 0.4777 0.078 Uiso 1 1 calc R . .
H32B H 0.1104 1.2999 0.4175 0.078 Uiso 1 1 calc R . .
H32C H 0.1589 1.2062 0.4108 0.078 Uiso 1 1 calc R . .
C47 C 0.4636(3) 1.1777(5) 0.2818(4) 0.0629(17) Uani 1 1 d . . .
H47 H 0.4576 1.2462 0.2556 0.075 Uiso 1 1 calc R . .
C41 C 0.5638(2) 0.7329(4) 0.4481(3) 0.0424(12) Uani 1 1 d . . .
H41 H 0.6034 0.7072 0.4563 0.051 Uiso 1 1 calc R . .
C25 C 0.1143(3) 0.9153(6) -0.0401(3) 0.082(2) Uani 1 1 d U . .
H25A H 0.0768 0.9360 -0.0248 0.123 Uiso 1 1 calc R . .
H25B H 0.1070 0.8933 -0.0921 0.123 Uiso 1 1 calc R . .
H25C H 0.1413 0.9792 -0.0336 0.123 Uiso 1 1 calc R . .
C54 C 0.3288(2) 0.5234(5) 0.4647(4) 0.0585(16) Uani 1 1 d . . .
H54 H 0.2971 0.4929 0.4309 0.070 Uiso 1 1 calc R . .
C38 C 0.2236(2) 0.9283(5) 0.7869(3) 0.0521(14) Uani 1 1 d . . .
H38A H 0.2341 0.8582 0.7649 0.078 Uiso 1 1 calc R . .
H38B H 0.2131 0.9132 0.8354 0.078 Uiso 1 1 calc R . .
H38C H 0.2574 0.9794 0.7922 0.078 Uiso 1 1 calc R . .
C36 C 0.1206(2) 0.8977(5) 0.7272(3) 0.0504(13) Uani 1 1 d . . .
H36A H 0.0859 0.9310 0.6967 0.076 Uiso 1 1 calc R . .
H36B H 0.1108 0.8778 0.7754 0.076 Uiso 1 1 calc R . .
H36C H 0.1324 0.8305 0.7031 0.076 Uiso 1 1 calc R . .
C53 C 0.3334(3) 0.4996(5) 0.5385(4) 0.0637(18) Uani 1 1 d . . .
H53 H 0.3043 0.4551 0.5558 0.076 Uiso 1 1 calc R . .
C26 C 0.0994(3) 0.7183(6) 0.0019(3) 0.0704(18) Uani 1 1 d U . .
H26A H 0.1193 0.6551 0.0293 0.106 Uiso 1 1 calc R . .
H26B H 0.0873 0.6970 -0.0498 0.106 Uiso 1 1 calc R . .
H26C H 0.0645 0.7390 0.0231 0.106 Uiso 1 1 calc R . .
C33 C 0.0647(2) 1.0965(5) 0.4413(3) 0.0555(15) Uani 1 1 d . . .
H33A H 0.0859 1.0526 0.4090 0.083 Uiso 1 1 calc R . .
H33B H 0.0352 1.1435 0.4112 0.083 Uiso 1 1 calc R . .
H33C H 0.0450 1.0461 0.4714 0.083 Uiso 1 1 calc R . .
C56 C 0.2987(5) 1.2105(8) 0.4064(7) 0.136(4) Uani 1 1 d DU . .
H56A H 0.3121 1.2761 0.3820 0.204 Uiso 1 1 calc R . .
H56B H 0.3290 1.1890 0.4480 0.204 Uiso 1 1 calc R . .
H56C H 0.2619 1.2282 0.4243 0.204 Uiso 1 1 calc R . .
Cl1 Cl 0.32876(13) 1.3227(4) 0.2288(2) 0.1838(17) Uani 1 1 d DU . .
Cl2 Cl 0.2424(2) 1.1443(2) 0.16897(17) 0.1715(15) Uani 1 1 d DU . .
C57B C 0.3226(6) 1.2060(12) 0.1851(8) 0.113(3) Uani 0.410(10) 1 d PDU A 1
H57A H 0.3497 1.1511 0.2132 0.136 Uiso 0.410(10) 1 calc PR A 1
H57B H 0.3353 1.2167 0.1368 0.136 Uiso 0.410(10) 1 calc PR A 1
C57A C 0.2814(7) 1.2604(12) 0.1506(7) 0.113(3) Uani 0.590(10) 1 d PU A 2
H57C H 0.2529 1.3177 0.1282 0.136 Uiso 0.590(10) 1 calc PR A 2
H57D H 0.3061 1.2400 0.1134 0.136 Uiso 0.590(10) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.857(3) . ?
Mn1 O1 1.870(3) . ?
Mn1 N2 1.963(3) . ?
Mn1 N1 1.956(3) . ?
Mn1 O3 2.270(4) . ?
O2 C22 1.332(5) . ?
O1 C1 1.336(4) . ?
N2 C13 1.398(5) . ?
N2 C16 1.359(5) . ?
N1 C10 1.394(5) . ?
N1 C7 1.358(5) . ?
O3 H3 0.879(10) . ?
O3 C56 1.412(9) . ?
C19 C20 1.398(6) . ?
C19 C18 1.370(6) . ?
C19 C23 1.528(5) . ?
C22 C21 1.417(6) . ?
C22 C17 1.397(6) . ?
C27 C21 1.536(6) . ?
C27 C30 1.533(6) . ?
C27 C28 1.528(7) . ?
C27 C29 1.541(8) . ?
C13 C11 1.396(5) . ?
C13 C14 1.405(5) . ?
C44 C43 1.490(6) . ?
C44 C49 1.384(6) . ?
C44 C45 1.385(6) . ?
C10 C11 1.391(5) . ?
C10 C9 1.415(5) . ?
C7 C8 1.411(5) . ?
C7 C6 1.452(5) . ?
C43 C12 1.395(6) . ?
C43 C42 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(6) . ?
C5 C6 1.405(5) . ?
C50 C39 1.486(6) . ?
C50 C51 1.393(6) . ?
C50 C55 1.390(7) . ?
C11 C12 1.495(5) . ?
C12 C39 1.410(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.420(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C16 C17 1.460(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(6) . ?
C40 C41 1.382(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.409(5) . ?
C4 C3 1.394(6) . ?
C4 C35 1.533(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.366(7) . ?
C3 H3A 0.9500 . ?
C3 C2 1.386(6) . ?
C23 C24 1.516(6) . ?
C23 C25 1.526(7) . ?
C23 C26 1.535(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C35 1.525(7) . ?
C2 C1 1.421(6) . ?
C2 C31 1.531(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.381(7) . ?
C35 C38 1.522(7) . ?
C35 C36 1.522(7) . ?
C1 C6 1.403(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.537(6) . ?
C31 C32 1.529(7) . ?
C31 C33 1.527(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.374(7) . ?
C8 H8 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.373(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.383(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47 H47 0.9500 . ?
C41 H41 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.377(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C53 H53 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 C57B 1.608(14) . ?
Cl1 C57A 1.815(18) . ?
Cl2 C57B 1.961(15) . ?
Cl2 C57A 1.719(16) . ?
C57B H57A 0.9900 . ?
C57B H57B 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 90.15(12) . . ?
O2 Mn1 N2 89.57(12) . . ?
O2 Mn1 N1 163.54(14) . . ?
O2 Mn1 O3 100.29(15) . . ?
O1 Mn1 N2 178.04(13) . . ?
O1 Mn1 N1 89.87(12) . . ?
O1 Mn1 O3 88.36(13) . . ?
N2 Mn1 O3 89.78(14) . . ?
N1 Mn1 N2 90.95(13) . . ?
N1 Mn1 O3 96.16(15) . . ?
C22 O2 Mn1 135.0(3) . . ?
C1 O1 Mn1 132.8(3) . . ?
C13 N2 Mn1 126.6(2) . . ?
C16 N2 Mn1 126.3(3) . . ?
C16 N2 C13 106.8(3) . . ?
C10 N1 Mn1 127.0(2) . . ?
C7 N1 Mn1 125.6(3) . . ?
C7 N1 C10 107.2(3) . . ?
Mn1 O3 H3 122(3) . . ?
C56 O3 Mn1 122.2(5) . . ?
C56 O3 H3 105(2) . . ?
C20 C19 C23 118.9(4) . . ?
C18 C19 C20 116.8(4) . . ?
C18 C19 C23 124.2(4) . . ?
O2 C22 C21 119.1(3) . . ?
O2 C22 C17 121.9(3) . . ?
C17 C22 C21 119.0(4) . . ?
C21 C27 C29 109.4(4) . . ?
C30 C27 C21 111.9(4) . . ?
C30 C27 C29 107.4(5) . . ?
C28 C27 C21 109.1(4) . . ?
C28 C27 C30 107.3(5) . . ?
C28 C27 C29 111.8(4) . . ?
N2 C13 C14 108.5(3) . . ?
C11 C13 N2 124.5(3) . . ?
C11 C13 C14 127.0(4) . . ?
C49 C44 C43 122.1(4) . . ?
C49 C44 C45 118.1(4) . . ?
C45 C44 C43 119.7(4) . . ?
N1 C10 C9 108.3(3) . . ?
C11 C10 N1 124.4(3) . . ?
C11 C10 C9 127.2(4) . . ?
N1 C7 C8 109.6(3) . . ?
N1 C7 C6 124.5(3) . . ?
C8 C7 C6 125.9(3) . . ?
C12 C43 C44 122.9(4) . . ?
C12 C43 C42 119.3(4) . . ?
C42 C43 C44 117.8(4) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C51 C50 C39 120.2(4) . . ?
C55 C50 C39 121.6(4) . . ?
C55 C50 C51 118.2(5) . . ?
C13 C11 C12 117.4(3) . . ?
C10 C11 C13 124.5(3) . . ?
C10 C11 C12 118.0(3) . . ?
C43 C12 C11 120.5(4) . . ?
C43 C12 C39 119.8(4) . . ?
C39 C12 C11 119.7(4) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 H14 126.0 . . ?
C14 C15 H15 126.3 . . ?
C14 C15 C16 107.4(3) . . ?
C16 C15 H15 126.3 . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.5(4) . . ?
C21 C20 H20 117.8 . . ?
N2 C16 C15 109.3(3) . . ?
N2 C16 C17 125.1(3) . . ?
C15 C16 C17 125.6(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C41 C40 C39 121.3(4) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 C10 107.4(3) . . ?
C8 C9 H9 126.3 . . ?
C22 C21 C27 121.7(4) . . ?
C20 C21 C22 117.8(4) . . ?
C20 C21 C27 120.5(4) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.5(4) . . ?
C17 C18 H18 119.3 . . ?
C12 C39 C50 122.4(4) . . ?
C40 C39 C50 118.9(4) . . ?
C40 C39 C12 118.7(4) . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C35 122.9(4) . . ?
C3 C4 C35 120.4(4) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 121.0(4) . . ?
C41 C42 H42 119.5 . . ?
C4 C3 H3A 117.6 . . ?
C2 C3 C4 124.9(4) . . ?
C2 C3 H3A 117.6 . . ?
C19 C23 C26 108.0(4) . . ?
C24 C23 C19 112.7(3) . . ?
C24 C23 C25 108.0(4) . . ?
C24 C23 C26 107.4(4) . . ?
C25 C23 C19 109.5(4) . . ?
C25 C23 C26 111.2(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 C31 120.3(4) . . ?
C1 C2 C31 122.8(4) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
C37 C35 C4 110.6(4) . . ?
C38 C35 C4 111.8(4) . . ?
C38 C35 C37 108.4(4) . . ?
C38 C35 C36 108.2(4) . . ?
C36 C35 C4 107.8(4) . . ?
C36 C35 C37 110.1(4) . . ?
O1 C1 C2 120.4(4) . . ?
O1 C1 C6 120.9(3) . . ?
C6 C1 C2 118.6(3) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C31 C34 112.0(4) . . ?
C32 C31 C2 111.2(4) . . ?
C32 C31 C34 106.3(4) . . ?
C33 C31 C2 108.6(4) . . ?
C33 C31 C34 108.6(4) . . ?
C33 C31 C32 110.1(4) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.3(5) . . ?
C54 C55 H55 119.8 . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.5(3) . . ?
C9 C8 H8 126.3 . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 121.5(3) . . ?
C1 C6 C5 120.4(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C17 C16 121.4(3) . . ?
C22 C17 C18 120.4(4) . . ?
C18 C17 C16 118.1(3) . . ?
C49 C48 H48 119.5 . . ?
C49 C48 C47 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(5) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.5(5) . . ?
C46 C47 H47 120.3 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 120.9(6) . . ?
C53 C54 H54 119.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 C53 C54 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
O3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57B Cl1 C57A 41.8(6) . . ?
C57A Cl2 C57B 38.6(6) . . ?
Cl1 C57B Cl2 114.0(7) . . ?
Cl1 C57B H57A 108.8 . . ?
Cl1 C57B H57B 108.8 . . ?
Cl2 C57B H57A 108.8 . . ?
Cl2 C57B H57B 108.8 . . ?
H57A C57B H57B 107.7 . . ?
Cl1 C57A H57C 108.3 . . ?
Cl1 C57A H57D 108.3 . . ?
Cl2 C57A Cl1 116.1(5) . . ?
Cl2 C57A H57C 108.3 . . ?
Cl2 C57A H57D 108.3 . . ?
H57C C57A H57D 107.4 . . ?


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

data_postsad
_database_code_depnum_ccdc_archive 'CCDC 1482036'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_audit_creation_date             2014-06-30
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'F6 Sb, C55 H61 Mn N2 O4, 0.43(C H2 Cl2)'
_chemical_formula_sum            'C55.47 H61.93 Cl0.93 F6 Mn N2 O4 Sb'
_chemical_formula_weight         1144.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   11.451(2)
_cell_length_b                   11.555(2)
_cell_length_c                   20.572(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2722.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23218
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.328901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1137 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.3289.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23218
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.50
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4519
_reflns_number_total             4837
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0511P)²+15.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2148
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.0000 1.0000 0.19751(5) 0.0727(4) Uani 1 2 d S . .
F3 F 0.9846(16) 0.8903(7) 0.2615(4) 0.155(5) Uani 1 1 d . . .
F2 F 0.8468(9) 1.0081(17) 0.1967(6) 0.179(5) Uani 1 1 d . . .
F1 F 0.9788(19) 0.8895(12) 0.1359(6) 0.208(7) Uani 1 1 d . . .
C53 C 0.6252(8) 0.7177(9) 0.0680(5) 0.052(2) Uani 1 1 d U . .
H53 H 0.5623 0.7517 0.0914 0.062 Uiso 1 1 calc R . .
C50 C 0.8093(7) 0.6124(7) 0.0042(4) 0.0372(18) Uani 1 1 d U . .
C52 C 0.6033(9) 0.6374(9) 0.0202(5) 0.057(3) Uani 1 1 d U . .
H52 H 0.5254 0.6180 0.0087 0.068 Uiso 1 1 calc R . .
C54 C 0.7385(8) 0.7487(8) 0.0820(5) 0.045(2) Uani 1 1 d U . .
H54 H 0.7534 0.8070 0.1135 0.054 Uiso 1 1 calc R . .
C51 C 0.6950(8) 0.5860(8) -0.0105(5) 0.049(2) Uani 1 1 d U . .
H51 H 0.6796 0.5300 -0.0432 0.058 Uiso 1 1 calc R . .
C55 C 0.8299(7) 0.6963(8) 0.0509(4) 0.040(2) Uani 1 1 d U . .
H55 H 0.9078 0.7175 0.0614 0.048 Uiso 1 1 calc R . .
O1 O 0.9039(7) 0.4359(6) 0.3062(3) 0.0606(19) Uani 1 1 d U . .
N12 N 0.8934(6) 0.4433(5) 0.1752(3) 0.0350(15) Uani 1 1 d U . .
C9 C 0.8129(7) 0.3803(7) 0.0786(4) 0.0383(19) Uani 1 1 d U . .
H9 H 0.8037 0.3641 0.0336 0.046 Uiso 1 1 calc R . .
C1 C 0.8007(9) 0.3882(9) 0.3061(5) 0.057(3) Uani 1 1 d U . .
C8 C 0.7419(8) 0.3517(8) 0.1250(4) 0.043(2) Uani 1 1 d U . .
H8 H 0.6694 0.3128 0.1197 0.052 Uiso 1 1 calc R . .
C7 C 0.7907(7) 0.3886(7) 0.1858(4) 0.0400(19) Uani 1 1 d U . .
C4 C 0.5662(11) 0.3009(8) 0.3076(6) 0.066(3) Uani 1 1 d U . .
C35 C 0.4411(12) 0.2575(10) 0.3113(8) 0.085(4) Uani 1 1 d U . .
C3 C 0.6407(12) 0.3129(12) 0.3637(7) 0.075(4) Uani 1 1 d U . .
H3 H 0.6067 0.2917 0.4041 0.091 Uiso 1 1 calc R . .
C5 C 0.6218(9) 0.3274(8) 0.2489(6) 0.056(3) Uani 1 1 d U . .
H5 H 0.5808 0.3180 0.2091 0.067 Uiso 1 1 calc R . .
C2 C 0.7503(12) 0.3497(13) 0.3664(6) 0.082(4) Uani 1 1 d U . .
C6 C 0.7379(9) 0.3681(7) 0.2481(5) 0.048(2) Uani 1 1 d U . .
C33 C 0.8417(13) 0.480(2) 0.4456(6) 0.125(5) Uani 1 1 d U . .
H33A H 0.8842 0.5179 0.4101 0.188 Uiso 1 1 calc R . .
H33B H 0.8884 0.4838 0.4854 0.188 Uiso 1 1 calc R . .
H33C H 0.7671 0.5198 0.4525 0.188 Uiso 1 1 calc R . .
C32 C 0.748(2) 0.302(3) 0.4865(8) 0.209(11) Uani 1 1 d U . .
H32A H 0.6676 0.3319 0.4851 0.314 Uiso 1 1 calc R . .
H32B H 0.7848 0.3254 0.5274 0.314 Uiso 1 1 calc R . .
H32C H 0.7465 0.2176 0.4835 0.314 Uiso 1 1 calc R . .
C31 C 0.8188(13) 0.353(2) 0.4278(7) 0.114(5) Uani 1 1 d U . .
C36 C 0.3851(12) 0.2434(14) 0.2482(9) 0.097(5) Uani 1 1 d U . .
H36A H 0.4062 0.3084 0.2200 0.145 Uiso 1 1 calc R . .
H36B H 0.3002 0.2413 0.2539 0.145 Uiso 1 1 calc R . .
H36C H 0.4114 0.1708 0.2283 0.145 Uiso 1 1 calc R . .
C37 C 0.3751(14) 0.3499(16) 0.3524(8) 0.101(5) Uani 1 1 d U . .
H37A H 0.4045 0.3487 0.3971 0.151 Uiso 1 1 calc R . .
H37B H 0.2914 0.3325 0.3524 0.151 Uiso 1 1 calc R . .
H37C H 0.3880 0.4268 0.3336 0.151 Uiso 1 1 calc R . .
C10 C 0.9104(7) 0.4428(6) 0.1092(4) 0.0301(16) Uani 1 1 d U . .
C11 C 1.0000 0.5000 0.0771(5) 0.0296(19) Uani 1 2 d SU . .
C15 C 1.0000 0.5000 0.0050(5) 0.034(2) Uani 1 2 d SU . .
C41 C 1.0000 0.5000 -0.1295(5) 0.046(3) Uani 1 2 d SU . .
H41 H 1.0000 0.5000 -0.1757 0.056 Uiso 1 2 calc SR . .
O3 O 0.8983(7) 0.6711(6) 0.2404(4) 0.0624(19) Uani 1 1 d . . .
H3A H 0.9436 0.7340 0.2272 0.094 Uiso 1 1 d R . .
H3B H 0.8406 0.6606 0.2051 0.075 Uiso 1 1 d R . .
C38 C 0.4395(17) 0.1424(14) 0.3491(13) 0.191(12) Uani 1 1 d U . .
H38A H 0.4928 0.0873 0.3283 0.287 Uiso 1 1 calc R . .
H38B H 0.3602 0.1106 0.3490 0.287 Uiso 1 1 calc R . .
H38C H 0.4645 0.1560 0.3940 0.287 Uiso 1 1 calc R . .
C39 C 0.9062(7) 0.5532(7) -0.0297(4) 0.0376(18) Uani 1 1 d U . .
C40 C 0.9101(9) 0.5482(8) -0.0966(4) 0.049(2) Uani 1 1 d U . .
H40 H 0.8470 0.5800 -0.1206 0.058 Uiso 1 1 calc R . .
C34 C 0.9319(14) 0.2895(19) 0.4235(9) 0.145(7) Uani 1 1 d U . .
H34A H 0.9173 0.2060 0.4258 0.217 Uiso 1 1 calc R . .
H34B H 0.9825 0.3128 0.4596 0.217 Uiso 1 1 calc R . .
H34C H 0.9702 0.3079 0.3821 0.217 Uiso 1 1 calc R . .
Mn1 Mn 1.0000 0.5000 0.24231(7) 0.0432(4) Uani 1 2 d S . .
Cl1 Cl 0.495(3) 0.504(5) 0.5193(8) 0.159(13) Uani 0.215(8) 1 d PDU A -1
Cl2 Cl 0.311(2) 0.440(3) 0.6180(12) 0.154(12) Uani 0.215(8) 1 d PDU A -1
C56 C 0.427(4) 0.543(5) 0.603(3) 0.114(5) Uani 0.215(8) 1 d PDU A -1
H56A H 0.4871 0.5379 0.6373 0.136 Uiso 0.215(8) 1 calc PR A -1
H56B H 0.3955 0.6224 0.6018 0.136 Uiso 0.215(8) 1 calc PR A -1


_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
Sb1 F3 1.837(8) . ?
Sb1 F3 1.837(8) 2_775 ?
Sb1 F2 1.756(11) 2_775 ?
Sb1 F2 1.757(11) . ?
Sb1 F1 1.816(9) . ?
Sb1 F1 1.816(9) 2_775 ?
C53 H53 0.9500 . ?
C53 C52 1.376(15) . ?
C53 C54 1.376(13) . ?
C50 C51 1.378(12) . ?
C50 C55 1.384(12) . ?
C50 C39 1.478(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.361(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(12) . ?
C51 H51 0.9500 . ?
C55 H55 0.9500 . ?
O1 C1 1.304(13) . ?
O1 Mn1 1.868(7) . ?
N12 C7 1.352(11) . ?
N12 C10 1.373(10) . ?
N12 Mn1 1.955(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.298(12) . ?
C9 C10 1.471(11) . ?
C1 C2 1.437(14) . ?
C1 C6 1.413(15) . ?
C8 H8 0.9500 . ?
C8 C7 1.435(13) . ?
C7 C6 1.437(12) . ?
C4 C35 1.519(17) . ?
C4 C3 1.44(2) . ?
C4 C5 1.399(14) . ?
C35 C36 1.46(2) . ?
C35 C37 1.557(19) . ?
C35 C38 1.541(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.33(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(14) . ?
C2 C31 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.54(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.57(2) . ?
C31 C34 1.49(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C10 C11 1.387(9) . ?
C11 C10 1.387(9) 2_765 ?
C11 C15 1.482(13) . ?
C15 C39 1.429(10) . ?
C15 C39 1.429(10) 2_765 ?
C41 H41 0.9500 . ?
C41 C40 1.352(11) . ?
C41 C40 1.352(11) 2_765 ?
O3 H3A 0.9327 . ?
O3 H3B 0.9885 . ?
O3 Mn1 2.295(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.378(12) . ?
C40 H40 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Mn1 O1 1.868(7) 2_765 ?
Mn1 N12 1.955(7) 2_765 ?
Mn1 O3 2.295(6) 2_765 ?
Cl1 C56 1.94(6) . ?
Cl2 C56 1.81(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Sb1 F3 88.4(6) 2_775 . ?
F2 Sb1 F3 93.8(8) . 2_775 ?
F2 Sb1 F3 87.0(8) 2_775 2_775 ?
F2 Sb1 F3 87.0(8) . . ?
F2 Sb1 F3 93.8(8) 2_775 . ?
F2 Sb1 F2 178.9(8) 2_775 . ?
F2 Sb1 F1 84.1(9) . . ?
F2 Sb1 F1 95.1(9) 2_775 . ?
F2 Sb1 F1 95.1(9) . 2_775 ?
F2 Sb1 F1 84.1(9) 2_775 2_775 ?
F1 Sb1 F3 177.5(9) 2_775 . ?
F1 Sb1 F3 90.1(5) . . ?
F1 Sb1 F3 90.1(5) 2_775 2_775 ?
F1 Sb1 F3 177.5(9) . 2_775 ?
F1 Sb1 F1 91.4(9) . 2_775 ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.7(9) . . ?
C54 C53 H53 120.1 . . ?
C51 C50 C55 118.0(8) . . ?
C51 C50 C39 120.4(8) . . ?
C55 C50 C39 121.6(7) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 119.1(9) . . ?
C51 C52 H52 120.5 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(9) . . ?
C55 C54 H54 119.7 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.3(9) . . ?
C52 C51 H51 118.9 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.3(8) . . ?
C54 C55 H55 119.8 . . ?
C1 O1 Mn1 134.5(7) . . ?
C7 N12 C10 106.3(7) . . ?
C7 N12 Mn1 125.9(5) . . ?
C10 N12 Mn1 127.7(5) . . ?
C8 C9 H9 126.7 . . ?
C8 C9 C10 106.6(8) . . ?
C10 C9 H9 126.7 . . ?
O1 C1 C2 119.6(11) . . ?
O1 C1 C6 122.1(8) . . ?
C6 C1 C2 118.2(11) . . ?
C9 C8 H8 125.6 . . ?
C9 C8 C7 108.8(8) . . ?
C7 C8 H8 125.6 . . ?
N12 C7 C8 109.7(7) . . ?
N12 C7 C6 125.9(9) . . ?
C8 C7 C6 124.4(8) . . ?
C3 C4 C35 123.4(12) . . ?
C5 C4 C35 123.0(14) . . ?
C5 C4 C3 113.6(11) . . ?
C4 C35 C37 105.0(13) . . ?
C4 C35 C38 108.7(13) . . ?
C36 C35 C4 114.0(12) . . ?
C36 C35 C37 110.3(12) . . ?
C36 C35 C38 110.3(17) . . ?
C38 C35 C37 108.2(13) . . ?
C4 C3 H3 115.7 . . ?
C2 C3 C4 128.7(10) . . ?
C2 C3 H3 115.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(12) . . ?
C6 C5 H5 119.6 . . ?
C1 C2 C31 120.8(13) . . ?
C3 C2 C1 116.3(12) . . ?
C3 C2 C31 122.9(11) . . ?
C1 C6 C7 120.8(9) . . ?
C5 C6 C1 121.6(9) . . ?
C5 C6 C7 117.5(9) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C2 C31 C33 108.5(12) . . ?
C2 C31 C32 111.7(15) . . ?
C2 C31 C34 113.2(15) . . ?
C33 C31 C32 105.3(18) . . ?
C34 C31 C33 109.7(17) . . ?
C34 C31 C32 108.2(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N12 C10 C9 108.5(7) . . ?
N12 C10 C11 125.0(7) . . ?
C11 C10 C9 126.3(7) . . ?
C10 C11 C10 123.2(9) 2_765 . ?
C10 C11 C15 118.4(5) . . ?
C10 C11 C15 118.4(5) 2_765 . ?
C39 C15 C11 120.0(5) 2_765 . ?
C39 C15 C11 120.0(5) . . ?
C39 C15 C39 120.0(9) 2_765 . ?
C40 C41 H41 120.1 . . ?
C40 C41 H41 120.1 2_765 . ?
C40 C41 C40 119.9(11) 2_765 . ?
H3A O3 H3B 104.8 . . ?
Mn1 O3 H3A 113.2 . . ?
Mn1 O3 H3B 104.3 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C39 C50 121.8(7) . . ?
C40 C39 C50 121.1(8) . . ?
C40 C39 C15 117.2(8) . . ?
C41 C40 C39 122.8(9) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 Mn1 O1 90.5(5) 2_765 . ?
O1 Mn1 N12 89.8(3) 2_765 2_765 ?
O1 Mn1 N12 176.0(3) . 2_765 ?
O1 Mn1 N12 89.8(3) . . ?
O1 Mn1 N12 176.0(3) 2_765 . ?
O1 Mn1 O3 93.1(3) . . ?
O1 Mn1 O3 88.3(3) 2_765 . ?
O1 Mn1 O3 93.1(3) 2_765 2_765 ?
O1 Mn1 O3 88.3(3) . 2_765 ?
N12 Mn1 N12 90.2(4) . 2_765 ?
N12 Mn1 O3 87.7(3) . . ?
N12 Mn1 O3 90.9(3) 2_765 . ?
N12 Mn1 O3 90.9(3) . 2_765 ?
N12 Mn1 O3 87.7(3) 2_765 2_765 ?
O3 Mn1 O3 178.0(4) 2_765 . ?
Cl1 C56 H56A 110.3 . . ?
Cl1 C56 H56B 110.3 . . ?
Cl2 C56 Cl1 107(3) . . ?
Cl2 C56 H56A 110.3 . . ?
Cl2 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?

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
O3 H3A F3 0.93 1.99 2.753(11) 137.2 .
O3 H3A F1 0.93 2.63 3.440(17) 145.5 .

_olex2_submission_special_instructions 'No special instructions were received'
