# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_Ph(NaphthN2)3-3MnCl2-2CV-4DCB
_database_code_depnum_ccdc_archive 'CCDC 2297644'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-19
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H18 Mn3 N6 Cl6, 2(C25 H30 N3), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C110 H94 Cl14 Mn3 N12'
_chemical_formula_weight         2245.09

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.7104(2)
_cell_length_b                   35.5713(9)
_cell_length_c                   21.6332(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.866(2)
_cell_angle_gamma                90
_cell_volume                     10512.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    16932
_cell_measurement_theta_min      2.2730
_cell_measurement_theta_max      26.0120

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             4604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_T_min  0.87164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            86437
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         29.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25271
_reflns_number_gt                14310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0881P)²+25.9450P]
 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         25271
_refine_ls_number_parameters     1450
_refine_ls_number_restraints     958
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73956(5) 0.60600(2) 0.04108(3) 0.02693(17) Uani 1 1 d . U . . .
Mn2 Mn 0.76989(5) 0.49459(2) 0.31355(3) 0.03108(19) Uani 1 1 d . U . . .
Mn3 Mn 0.63098(6) 0.68499(2) 0.32788(3) 0.0367(2) Uani 1 1 d . U . . .
Cl01 Cl 0.60252(8) 0.58152(4) -0.01468(6) 0.0366(3) Uani 1 1 d . U . . .
Cl02 Cl 0.84384(10) 0.63052(5) -0.02626(6) 0.0483(4) Uani 1 1 d . U . . .
Cl03 Cl 0.68188(10) 0.44014(4) 0.31950(6) 0.0404(3) Uani 1 1 d . U . . .
Cl04 Cl 0.92345(10) 0.49118(6) 0.36504(7) 0.0675(5) Uani 1 1 d . U . . .
Cl05 Cl 0.47679(11) 0.70528(6) 0.34446(9) 0.0722(6) Uani 1 1 d . U . . .
Cl06 Cl 0.76149(10) 0.71501(4) 0.38209(7) 0.0468(3) Uani 1 1 d . U . . .
N11 N 0.7128(3) 0.63946(12) 0.12121(17) 0.0285(7) Uani 1 1 d . U . . .
N12 N 0.7795(3) 0.56765(11) 0.11745(17) 0.0271(7) Uani 1 1 d . U . . .
N13 N 0.7735(3) 0.52107(11) 0.22407(16) 0.0264(7) Uani 1 1 d . U . . .
N14 N 0.6992(3) 0.54787(12) 0.32695(17) 0.0311(7) Uani 1 1 d . U . . .
N15 N 0.6427(3) 0.62465(13) 0.33205(17) 0.0327(7) Uani 1 1 d . U . . .
N16 N 0.6740(3) 0.67056(12) 0.23748(18) 0.0313(7) Uani 1 1 d . U . . .
C101 C 0.7163(3) 0.61869(14) 0.1732(2) 0.0269(8) Uani 1 1 d . U . . .
C102 C 0.7475(3) 0.58027(14) 0.1707(2) 0.0249(8) Uani 1 1 d . U . . .
C103 C 0.7445(3) 0.55704(14) 0.2238(2) 0.0253(8) Uani 1 1 d . U . . .
C104 C 0.7059(3) 0.57136(14) 0.2795(2) 0.0272(8) Uani 1 1 d . U . . .
C105 C 0.6795(3) 0.60936(14) 0.2822(2) 0.0283(8) Uani 1 1 d . U . . .
C106 C 0.6909(3) 0.63422(15) 0.2302(2) 0.0285(8) Uani 1 1 d . U . . .
C107 C 0.6801(3) 0.69357(15) 0.1866(2) 0.0327(9) Uani 1 1 d . U . . .
C108 C 0.6707(4) 0.73175(15) 0.1922(2) 0.0379(10) Uani 1 1 d . U . . .
H108 H 0.6660 0.7423 0.2322 0.046 Uiso 1 1 calc R U . . .
C109 C 0.6681(4) 0.75574(16) 0.1407(3) 0.0396(10) Uani 1 1 d . U . . .
C110 C 0.6601(4) 0.79580(16) 0.1461(3) 0.0476(12) Uani 1 1 d . U . . .
H110 H 0.6573 0.8069 0.1859 0.057 Uiso 1 1 calc R U . . .
C111 C 0.6567(4) 0.81772(17) 0.0955(3) 0.0506(13) Uani 1 1 d . U . . .
H111 H 0.6510 0.8442 0.0999 0.061 Uiso 1 1 calc R U . . .
C112 C 0.6612(4) 0.80216(17) 0.0356(3) 0.0505(13) Uani 1 1 d . U . . .
H112 H 0.6591 0.8181 0.0003 0.061 Uiso 1 1 calc R U . . .
C113 C 0.6686(4) 0.76388(16) 0.0286(3) 0.0450(12) Uani 1 1 d . U . . .
H113 H 0.6700 0.7535 -0.0118 0.054 Uiso 1 1 calc R U . . .
C114 C 0.6742(4) 0.73980(16) 0.0807(2) 0.0380(10) Uani 1 1 d . U . . .
C115 C 0.6879(3) 0.70087(15) 0.0754(2) 0.0341(10) Uani 1 1 d . U . . .
H115 H 0.6935 0.6902 0.0355 0.041 Uiso 1 1 calc R U . . .
C116 C 0.6936(3) 0.67778(14) 0.1265(2) 0.0304(9) Uani 1 1 d . U . . .
C117 C 0.8132(3) 0.53087(14) 0.1170(2) 0.0254(8) Uani 1 1 d . U . . .
C118 C 0.8508(3) 0.51675(14) 0.0648(2) 0.0266(8) Uani 1 1 d . U . . .
H118 H 0.8567 0.5328 0.0302 0.032 Uiso 1 1 calc R U . . .
C119 C 0.8809(3) 0.47870(14) 0.0616(2) 0.0278(8) Uani 1 1 d . U . . .
C120 C 0.9188(3) 0.46308(14) 0.0080(2) 0.0321(9) Uani 1 1 d . U . . .
H120 H 0.9276 0.4787 -0.0268 0.039 Uiso 1 1 calc R U . . .
C121 C 0.9425(4) 0.42583(15) 0.0062(2) 0.0365(10) Uani 1 1 d . U . . .
H121 H 0.9675 0.4157 -0.0299 0.044 Uiso 1 1 calc R U . . .
C122 C 0.9300(4) 0.40210(16) 0.0575(2) 0.0385(11) Uani 1 1 d . U . . .
H122 H 0.9457 0.3762 0.0552 0.046 Uiso 1 1 calc R U . . .
C123 C 0.8963(4) 0.41589(15) 0.1094(2) 0.0374(10) Uani 1 1 d . U . . .
H123 H 0.8892 0.3996 0.1436 0.045 Uiso 1 1 calc R U . . .
C124 C 0.8710(3) 0.45471(14) 0.1139(2) 0.0290(8) Uani 1 1 d . U . . .
C125 C 0.8362(3) 0.46994(14) 0.1677(2) 0.0293(9) Uani 1 1 d . U . . .
H125 H 0.8322 0.4543 0.2031 0.035 Uiso 1 1 calc R U . . .
C126 C 0.8078(3) 0.50711(14) 0.1704(2) 0.0263(8) Uani 1 1 d . U . . .
C127 C 0.6571(3) 0.56208(15) 0.3787(2) 0.0320(9) Uani 1 1 d . U . . .
C128 C 0.6425(3) 0.53859(17) 0.4278(2) 0.0372(10) Uani 1 1 d . U . . .
H128 H 0.6624 0.5131 0.4264 0.045 Uiso 1 1 calc R U . . .
C129 C 0.5982(4) 0.55197(17) 0.4803(2) 0.0387(10) Uani 1 1 d . U . . .
C130 C 0.5825(4) 0.52825(19) 0.5321(2) 0.0461(12) Uani 1 1 d . U . . .
H130 H 0.6022 0.5027 0.5319 0.055 Uiso 1 1 calc R U . . .
C131 C 0.5392(4) 0.5424(2) 0.5819(2) 0.0526(13) Uani 1 1 d . U . . .
H131 H 0.5299 0.5265 0.6162 0.063 Uiso 1 1 calc R U . . .
C132 C 0.5087(4) 0.5795(2) 0.5831(2) 0.0496(12) Uani 1 1 d . U . . .
H132 H 0.4781 0.5886 0.6179 0.059 Uiso 1 1 calc R U . . .
C133 C 0.5223(4) 0.60330(19) 0.5342(2) 0.0460(12) Uani 1 1 d . U . . .
H133 H 0.5011 0.6287 0.5356 0.055 Uiso 1 1 calc R U . . .
C134 C 0.5677(3) 0.58995(17) 0.4818(2) 0.0390(10) Uani 1 1 d . U . . .
C135 C 0.5828(3) 0.61367(17) 0.4311(2) 0.0361(10) Uani 1 1 d . U . . .
H135 H 0.5621 0.6391 0.4317 0.043 Uiso 1 1 calc R U . . .
C136 C 0.6276(3) 0.60010(16) 0.3806(2) 0.0322(8) Uani 1 1 d . U . . .
N21 N 0.9250(4) 0.74346(15) 0.0990(3) 0.0634(13) Uani 1 1 d . U . . .
N22 N 1.1791(3) 0.48555(14) 0.1394(2) 0.0451(10) Uani 1 1 d . U . . .
N23 N 0.9204(3) 0.60275(17) 0.4925(2) 0.0597(14) Uani 1 1 d . U . . .
C201 C 1.0070(3) 0.61308(15) 0.2428(2) 0.0360(9) Uani 1 1 d . U . . .
C202 C 0.9865(3) 0.64619(16) 0.2065(3) 0.0376(10) Uani 1 1 d . U . . .
C203 C 0.9833(4) 0.68260(17) 0.2335(3) 0.0461(11) Uani 1 1 d . U . . .
H203 H 0.9942 0.6848 0.2773 0.055 Uiso 1 1 calc R U . . .
C204 C 0.9655(4) 0.71422(18) 0.1995(3) 0.0520(12) Uani 1 1 d . U . . .
H204 H 0.9664 0.7379 0.2198 0.062 Uiso 1 1 calc R U . . .
C205 C 0.9454(4) 0.71255(18) 0.1343(3) 0.0513(12) Uani 1 1 d . U . . .
C206 C 0.9484(4) 0.67620(17) 0.1062(3) 0.0442(11) Uani 1 1 d . U . . .
H206 H 0.9366 0.6739 0.0624 0.053 Uiso 1 1 calc R U . . .
C207 C 0.9678(3) 0.64467(16) 0.1414(3) 0.0385(10) Uani 1 1 d . U . . .
H207 H 0.9688 0.6209 0.1213 0.046 Uiso 1 1 calc R U . . .
C208 C 1.0508(3) 0.58038(15) 0.2161(2) 0.0339(9) Uani 1 1 d . U . . .
C209 C 1.1200(3) 0.58386(16) 0.1712(2) 0.0345(10) Uani 1 1 d . U . . .
H209 H 1.1361 0.6082 0.1570 0.041 Uiso 1 1 calc R U . . .
C210 C 1.1640(3) 0.55306(16) 0.1480(2) 0.0350(9) Uani 1 1 d . U . . .
H210 H 1.2135 0.5565 0.1203 0.042 Uiso 1 1 calc R U . . .
C211 C 1.1376(3) 0.51619(16) 0.1644(2) 0.0360(10) Uani 1 1 d . U . . .
C212 C 1.0670(3) 0.51261(16) 0.2083(2) 0.0377(10) Uani 1 1 d . U . . .
H212 H 1.0470 0.4883 0.2202 0.045 Uiso 1 1 calc R U . . .
C213 C 1.0274(3) 0.54367(15) 0.2339(2) 0.0354(10) Uani 1 1 d . U . . .
H213 H 0.9826 0.5403 0.2646 0.042 Uiso 1 1 calc R U . . .
C214 C 0.9860(4) 0.61147(16) 0.3071(2) 0.0387(11) Uani 1 1 d . U . . .
C215 C 1.0437(4) 0.58950(17) 0.3506(3) 0.0448(13) Uani 1 1 d . U . . .
H215 H 1.0974 0.5758 0.3371 0.054 Uiso 1 1 calc R U . . .
C216 C 1.0248(4) 0.58746(18) 0.4110(3) 0.0495(14) Uani 1 1 d . U . . .
H216 H 1.0674 0.5734 0.4392 0.059 Uiso 1 1 calc R U . . .
C217 C 0.9427(4) 0.60581(18) 0.4329(3) 0.0479(13) Uani 1 1 d . U . . .
C218 C 0.8855(4) 0.62808(17) 0.3899(3) 0.0448(12) Uani 1 1 d . U . . .
H218 H 0.8310 0.6413 0.4034 0.054 Uiso 1 1 calc R U . . .
C219 C 0.9062(4) 0.63112(17) 0.3298(3) 0.0424(12) Uani 1 1 d . U . . .
H219 H 0.8664 0.6467 0.3024 0.051 Uiso 1 1 calc R U . . .
C220 C 0.9184(6) 0.78038(19) 0.1285(4) 0.081(2) Uani 1 1 d . U . . .
H22A H 0.9028 0.7995 0.0966 0.121 Uiso 1 1 calc R U . . .
H22B H 0.9812 0.7864 0.1514 0.121 Uiso 1 1 calc R U . . .
H22C H 0.8669 0.7799 0.1572 0.121 Uiso 1 1 calc R U . . .
C221 C 0.9139(5) 0.7413(2) 0.0321(4) 0.0697(17) Uani 1 1 d . U . . .
H22D H 0.8989 0.7663 0.0149 0.105 Uiso 1 1 calc R U . . .
H22E H 0.8604 0.7240 0.0192 0.105 Uiso 1 1 calc R U . . .
H22F H 0.9749 0.7320 0.0169 0.105 Uiso 1 1 calc R U . . .
C222 C 1.2662(4) 0.48992(19) 0.1048(3) 0.0518(14) Uani 1 1 d . U . . .
H22G H 1.2861 0.4653 0.0899 0.078 Uiso 1 1 calc R U . . .
H22H H 1.3197 0.5007 0.1321 0.078 Uiso 1 1 calc R U . . .
H22I H 1.2509 0.5067 0.0694 0.078 Uiso 1 1 calc R U . . .
C223 C 1.1502(5) 0.44770(18) 0.1534(4) 0.0681(19) Uani 1 1 d . U . . .
H22J H 1.1886 0.4298 0.1309 0.102 Uiso 1 1 calc R U . . .
H22K H 1.0805 0.4443 0.1406 0.102 Uiso 1 1 calc R U . . .
H22L H 1.1620 0.4432 0.1981 0.102 Uiso 1 1 calc R U . . .
C224 C 0.9777(5) 0.5777(2) 0.5364(3) 0.0677(19) Uani 1 1 d . U . . .
H22M H 0.9510 0.5787 0.5770 0.102 Uiso 1 1 calc R U . . .
H22N H 1.0462 0.5858 0.5406 0.102 Uiso 1 1 calc R U . . .
H22O H 0.9738 0.5518 0.5207 0.102 Uiso 1 1 calc R U . . .
C225 C 0.8391(4) 0.6240(2) 0.5154(3) 0.071(2) Uani 1 1 d . U . . .
H22P H 0.8337 0.6179 0.5592 0.106 Uiso 1 1 calc R U . . .
H22Q H 0.7779 0.6173 0.4912 0.106 Uiso 1 1 calc R U . . .
H22R H 0.8512 0.6510 0.5112 0.106 Uiso 1 1 calc R U . . .
N31 N 0.6741(4) 0.23180(18) 0.3362(3) 0.0768(17) Uani 1 1 d . U . . .
N32 N 0.7732(3) 0.03553(17) 0.0384(2) 0.0548(13) Uani 1 1 d . U . . .
N33 N 0.4090(3) -0.02929(15) 0.3841(2) 0.0468(10) Uani 1 1 d . U . . .
C301 C 0.6066(4) 0.08247(19) 0.2574(2) 0.0442(9) Uani 1 1 d . U . . .
C302 C 0.6206(4) 0.12035(19) 0.2769(2) 0.0449(10) Uani 1 1 d . U . . .
C303 C 0.5548(4) 0.14048(18) 0.3111(2) 0.0454(11) Uani 1 1 d . U . . .
H303 H 0.4967 0.1283 0.3214 0.055 Uiso 1 1 calc R U . . .
C304 C 0.5709(4) 0.17663(19) 0.3301(3) 0.0511(12) Uani 1 1 d . U . . .
H304 H 0.5235 0.1890 0.3524 0.061 Uiso 1 1 calc R U . . .
C305 C 0.6565(4) 0.1961(2) 0.3172(3) 0.0573(14) Uani 1 1 d . U . . .
C306 C 0.7242(4) 0.1759(2) 0.2833(3) 0.0538(12) Uani 1 1 d . U . . .
H306 H 0.7840 0.1875 0.2747 0.065 Uiso 1 1 calc R U . . .
C307 C 0.7055(4) 0.14079(19) 0.2633(2) 0.0473(11) Uani 1 1 d . U . . .
H307 H 0.7510 0.1290 0.2388 0.057 Uiso 1 1 calc R U . . .
C308 C 0.6512(4) 0.07017(19) 0.2012(2) 0.0460(12) Uani 1 1 d . U . . .
C309 C 0.6437(4) 0.0920(2) 0.1474(2) 0.0485(13) Uani 1 1 d . U . . .
H309 H 0.6107 0.1155 0.1479 0.058 Uiso 1 1 calc R U . . .
C310 C 0.6822(4) 0.0808(2) 0.0939(2) 0.0500(13) Uani 1 1 d . U . . .
H310 H 0.6742 0.0963 0.0580 0.060 Uiso 1 1 calc R U . . .
C311 C 0.7333(4) 0.0468(2) 0.0916(2) 0.0481(13) Uani 1 1 d . U . . .
C312 C 0.7433(4) 0.02469(19) 0.1454(2) 0.0465(12) Uani 1 1 d . U . . .
H312 H 0.7795 0.0019 0.1455 0.056 Uiso 1 1 calc R U . . .
C313 C 0.7011(4) 0.03566(18) 0.1983(2) 0.0445(12) Uani 1 1 d . U . . .
H313 H 0.7059 0.0196 0.2335 0.053 Uiso 1 1 calc R U . . .
C314 C 0.5527(4) 0.05508(18) 0.2892(2) 0.0425(10) Uani 1 1 d . U . . .
C315 C 0.5167(4) 0.02153(18) 0.2601(2) 0.0444(11) Uani 1 1 d . U . . .
H315 H 0.5252 0.0181 0.2173 0.053 Uiso 1 1 calc R U . . .
C316 C 0.4708(4) -0.00593(19) 0.2897(2) 0.0451(11) Uani 1 1 d . U . . .
H316 H 0.4504 -0.0281 0.2679 0.054 Uiso 1 1 calc R U . . .
C317 C 0.4527(4) -0.00198(18) 0.3536(2) 0.0436(10) Uani 1 1 d . U . . .
C318 C 0.4841(4) 0.03213(17) 0.3831(2) 0.0428(10) Uani 1 1 d . U . . .
H318 H 0.4705 0.0364 0.4248 0.051 Uiso 1 1 calc R U . . .
C319 C 0.5331(4) 0.05882(18) 0.3529(2) 0.0429(11) Uani 1 1 d . U . . .
H319 H 0.5551 0.0808 0.3750 0.051 Uiso 1 1 calc R U . . .
C320 C 0.5987(6) 0.2529(2) 0.3667(6) 0.125(4) Uani 1 1 d . U . . .
H32A H 0.6232 0.2781 0.3774 0.188 Uiso 1 1 calc R U . . .
H32B H 0.5838 0.2396 0.4045 0.188 Uiso 1 1 calc R U . . .
H32C H 0.5392 0.2548 0.3384 0.188 Uiso 1 1 calc R U . . .
C321 C 0.7608(6) 0.2517(2) 0.3215(5) 0.105(3) Uani 1 1 d . U . . .
H32D H 0.7603 0.2771 0.3391 0.157 Uiso 1 1 calc R U . . .
H32E H 0.7620 0.2534 0.2764 0.157 Uiso 1 1 calc R U . . .
H32F H 0.8190 0.2382 0.3391 0.157 Uiso 1 1 calc R U . . .
C322 C 0.7576(4) 0.0582(2) -0.0180(2) 0.0590(17) Uani 1 1 d . U . . .
H32G H 0.7904 0.0462 -0.0514 0.089 Uiso 1 1 calc R U . . .
H32H H 0.7847 0.0834 -0.0101 0.089 Uiso 1 1 calc R U . . .
H32I H 0.6873 0.0601 -0.0302 0.089 Uiso 1 1 calc R U . . .
C323 C 0.8306(4) 0.0011(2) 0.0374(3) 0.0610(17) Uani 1 1 d . U . . .
H32J H 0.8529 -0.0024 -0.0041 0.091 Uiso 1 1 calc R U . . .
H32K H 0.7902 -0.0203 0.0477 0.091 Uiso 1 1 calc R U . . .
H32L H 0.8875 0.0030 0.0679 0.091 Uiso 1 1 calc R U . . .
C324 C 0.3957(4) -0.06735(19) 0.3588(3) 0.0555(14) Uani 1 1 d . U . . .
H32M H 0.3623 -0.0830 0.3879 0.083 Uiso 1 1 calc R U . . .
H32N H 0.4597 -0.0783 0.3527 0.083 Uiso 1 1 calc R U . . .
H32O H 0.3561 -0.0662 0.3190 0.083 Uiso 1 1 calc R U . . .
C325 C 0.3878(4) -0.02486(19) 0.4490(2) 0.0500(14) Uani 1 1 d . U . . .
H32P H 0.3558 -0.0476 0.4628 0.075 Uiso 1 1 calc R U . . .
H32Q H 0.3443 -0.0032 0.4527 0.075 Uiso 1 1 calc R U . . .
H32R H 0.4490 -0.0207 0.4749 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.43386(18) 0.85128(8) 0.21595(14) 0.1204(10) Uani 1 1 d D U . . .
Cl2 Cl 0.60657(19) 0.90692(7) 0.25110(13) 0.1126(9) Uani 1 1 d D U . . .
C1S C 0.5258(3) 0.83927(11) 0.27062(19) 0.0694(15) Uani 1 1 d DG U . . .
C2S C 0.6023(3) 0.86399(10) 0.2869(2) 0.0762(17) Uani 1 1 d DG U . . .
C3S C 0.6769(3) 0.85353(12) 0.3311(2) 0.097(3) Uani 1 1 d DG U . . .
H3S H 0.7291 0.8704 0.3422 0.116 Uiso 1 1 calc R U . . .
C4S C 0.6751(3) 0.81836(13) 0.3589(2) 0.084(2) Uani 1 1 d DG U . . .
H4S H 0.7261 0.8112 0.3891 0.100 Uiso 1 1 calc R U . . .
C5S C 0.5987(3) 0.79364(10) 0.3427(2) 0.0726(17) Uani 1 1 d DG U . . .
H5S H 0.5974 0.7696 0.3617 0.087 Uiso 1 1 calc R U . . .
C6S C 0.5240(3) 0.80410(10) 0.2985(2) 0.0739(17) Uani 1 1 d DG U . . .
H6S H 0.4718 0.7872 0.2874 0.089 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1548(3) 0.68644(16) 0.0435(3) 0.0775(16) Uani 0.704(17) 1 d D U P A 1
Cl4 Cl 0.2877(6) 0.61471(15) 0.0475(5) 0.0711(17) Uani 0.704(17) 1 d D U P A 1
C01S C 0.2638(6) 0.68680(19) 0.0104(7) 0.070(3) Uani 0.704(17) 1 d DG U P A 1
C02S C 0.3239(7) 0.6553(2) 0.0130(8) 0.054(3) Uani 0.704(17) 1 d DG U P A 1
C03S C 0.4178(7) 0.6576(3) -0.0065(8) 0.076(3) Uani 0.704(17) 1 d DG U P A 1
H03S H 0.4588 0.6360 -0.0048 0.092 Uiso 0.704(17) 1 calc R U P A 1
C04S C 0.4516(5) 0.6915(4) -0.0285(8) 0.102(6) Uani 0.704(17) 1 d DG U P A 1
H04S H 0.5157 0.6931 -0.0418 0.123 Uiso 0.704(17) 1 calc R U P A 1
C05S C 0.3915(7) 0.7230(3) -0.0311(8) 0.130(9) Uani 0.704(17) 1 d DG U P A 1
H05S H 0.4146 0.7462 -0.0461 0.156 Uiso 0.704(17) 1 calc R U P A 1
C06S C 0.2977(7) 0.7207(2) -0.0116(8) 0.125(6) Uani 0.704(17) 1 d DG U P A 1
H06S H 0.2566 0.7422 -0.0134 0.150 Uiso 0.704(17) 1 calc R U P A 1
Cl5 Cl 0.2637(12) 0.6231(5) 0.0549(8) 0.064(3) Uani 0.296(17) 1 d . U P A 2
Cl6 Cl 0.1696(12) 0.7038(8) 0.0288(10) 0.147(5) Uani 0.296(17) 1 d . U P A 2
C11S C 0.328(2) 0.6584(7) 0.022(2) 0.049(4) Uani 0.296(17) 1 d G U P A 2
C12S C 0.285(2) 0.6933(8) 0.0099(19) 0.078(4) Uani 0.296(17) 1 d G U P A 2
C13S C 0.326(2) 0.7186(6) -0.0291(19) 0.128(6) Uani 0.296(17) 1 d G U P A 2
H13S H 0.2964 0.7424 -0.0373 0.153 Uiso 0.296(17) 1 calc R U P A 2
C14S C 0.411(2) 0.7092(6) -0.0561(15) 0.094(10) Uani 0.296(17) 1 d G U P A 2
H14S H 0.4397 0.7265 -0.0828 0.112 Uiso 0.296(17) 1 calc R U P A 2
C15S C 0.4548(18) 0.6743(6) -0.0442(15) 0.070(8) Uani 0.296(17) 1 d G U P A 2
H15S H 0.5129 0.6679 -0.0627 0.083 Uiso 0.296(17) 1 calc R U P A 2
C16S C 0.4132(19) 0.6490(6) -0.005(2) 0.066(4) Uani 0.296(17) 1 d G U P A 2
H16S H 0.4430 0.6252 0.0030 0.079 Uiso 0.296(17) 1 calc R U P A 2
Cl7 Cl 0.2966(3) 0.65425(13) 0.5623(2) 0.0872(15) Uani 0.442(3) 1 d D U P B 1
Cl8 Cl 0.0716(3) 0.67203(15) 0.5516(3) 0.1032(19) Uani 0.442(3) 1 d D U P B 1
C21S C 0.2403(4) 0.6731(4) 0.4959(3) 0.069(3) Uani 0.442(3) 1 d DG U P B 1
C22S C 0.1404(4) 0.6805(5) 0.4906(4) 0.072(2) Uani 0.442(3) 1 d DG U P B 1
C23S C 0.0952(5) 0.6935(5) 0.4347(4) 0.090(5) Uani 0.442(3) 1 d DG U P B 1
H23S H 0.0269 0.6986 0.4311 0.108 Uiso 0.442(3) 1 calc R U P B 1
C24S C 0.1498(7) 0.6992(6) 0.3842(4) 0.116(4) Uani 0.442(3) 1 d DG U P B 1
H24S H 0.1189 0.7081 0.3461 0.139 Uiso 0.442(3) 1 calc R U P B 1
C25S C 0.2497(7) 0.6917(6) 0.3896(4) 0.098(5) Uani 0.442(3) 1 d DG U P B 1
H25S H 0.2870 0.6956 0.3551 0.117 Uiso 0.442(3) 1 calc R U P B 1
C26S C 0.2950(5) 0.6787(4) 0.4454(3) 0.075(3) Uani 0.442(3) 1 d DG U P B 1
H26S H 0.3632 0.6736 0.4491 0.090 Uiso 0.442(3) 1 calc R U P B 1
Cl9 Cl 0.1544(7) 0.6641(2) 0.5742(4) 0.119(3) Uani 0.279(3) 1 d D U P C 2
Cl10 Cl 0.3488(5) 0.6705(2) 0.5081(5) 0.122(3) Uani 0.279(3) 1 d D U P C 2
C31S C 0.1521(6) 0.6774(7) 0.4981(5) 0.082(3) Uani 0.279(3) 1 d DG U P C 2
C32S C 0.2378(6) 0.6801(7) 0.4685(5) 0.077(3) Uani 0.279(3) 1 d DG U P C 2
C33S C 0.2351(9) 0.6941(9) 0.4083(6) 0.094(5) Uani 0.279(3) 1 d DG U P C 2
H33S H 0.2937 0.6960 0.3881 0.113 Uiso 0.279(3) 1 calc R U P C 2
C34S C 0.1465(11) 0.7053(10) 0.3779(8) 0.114(5) Uani 0.279(3) 1 d DG U P C 2
H34S H 0.1447 0.7149 0.3368 0.137 Uiso 0.279(3) 1 calc R U P C 2
C35S C 0.0608(9) 0.7026(8) 0.4075(8) 0.099(7) Uani 0.279(3) 1 d DG U P C 2
H35S H 0.0003 0.7103 0.3867 0.119 Uiso 0.279(3) 1 calc R U P C 2
C36S C 0.0635(6) 0.6886(6) 0.4676(7) 0.086(5) Uani 0.279(3) 1 d DG U P C 2
H36S H 0.0049 0.6868 0.4879 0.103 Uiso 0.279(3) 1 calc R U P C 2
Cl15 Cl 0.0038(8) 0.8032(4) 0.3877(8) 0.206(7) Uani 0.279(2) 1 d D U P D 3
Cl16 Cl 0.2203(8) 0.8159(4) 0.3541(10) 0.215(9) Uani 0.279(2) 1 d D U P D 3
C61S C 0.0789(9) 0.7660(3) 0.3760(12) 0.166(16) Uani 0.279(2) 1 d DG U P D 3
C62S C 0.1766(9) 0.7715(3) 0.3657(14) 0.18(2) Uani 0.279(2) 1 d DG U P D 3
C63S C 0.2396(10) 0.7409(4) 0.3648(13) 0.127(11) Uani 0.279(2) 1 d DG U P D 3
H63S H 0.3064 0.7447 0.3578 0.153 Uiso 0.279(2) 1 calc R U P D 3
C64S C 0.2050(13) 0.7048(3) 0.3742(11) 0.135(12) Uani 0.279(2) 1 d DG U P D 3
H64S H 0.2481 0.6840 0.3736 0.162 Uiso 0.279(2) 1 calc R U P D 3
C65S C 0.1073(14) 0.6993(3) 0.3845(13) 0.128(5) Uani 0.279(2) 1 d DG U P D 3
H65S H 0.0836 0.6746 0.3909 0.153 Uiso 0.279(2) 1 calc R U P D 3
C66S C 0.0443(11) 0.7299(4) 0.3854(12) 0.158(14) Uani 0.279(2) 1 d DG U P D 3
H66S H -0.0225 0.7261 0.3924 0.190 Uiso 0.279(2) 1 calc R U P D 3
Cl11 Cl -0.0669(3) 0.80162(12) 0.3223(2) 0.1407(17) Uani 0.721(2) 1 d D U P D 1
Cl12 Cl -0.1043(4) 0.86514(13) 0.2213(2) 0.1530(18) Uani 0.721(2) 1 d D U P D 1
C41S C 0.0282(3) 0.8258(2) 0.2951(4) 0.115(3) Uani 0.721(2) 1 d DG U P D 1
C42S C 0.0124(4) 0.8534(2) 0.2498(4) 0.143(5) Uani 0.721(2) 1 d DG U P D 1
C43S C 0.0915(5) 0.8717(2) 0.2270(3) 0.129(3) Uani 0.721(2) 1 d DG U P D 1
H43S H 0.0807 0.8905 0.1961 0.155 Uiso 0.721(2) 1 calc R U P D 1
C44S C 0.1864(4) 0.8624(2) 0.2495(4) 0.137(5) Uani 0.721(2) 1 d DG U P D 1
H44S H 0.2405 0.8749 0.2339 0.164 Uiso 0.721(2) 1 calc R U P D 1
C45S C 0.2022(3) 0.8348(2) 0.2948(4) 0.154(5) Uani 0.721(2) 1 d DG U P D 1
H45S H 0.2671 0.8285 0.3101 0.184 Uiso 0.721(2) 1 calc R U P D 1
C46S C 0.1232(4) 0.8165(2) 0.3175(4) 0.123(4) Uani 0.721(2) 1 d DG U P D 1
H46S H 0.1340 0.7977 0.3485 0.148 Uiso 0.721(2) 1 calc R U P D 1
Cl13 Cl -0.1128(19) 0.8283(7) 0.2626(11) 0.430(19) Uani 0.279(2) 1 d D U P D 3
Cl14 Cl -0.1711(15) 0.9048(6) 0.1917(7) 0.291(11) Uani 0.279(2) 1 d D U P D 3
C51S C -0.0357(13) 0.8507(6) 0.2164(10) 0.285(19) Uani 0.279(2) 1 d DG U P D 3
C52S C -0.0533(13) 0.8877(6) 0.1978(11) 0.275(19) Uani 0.279(2) 1 d DG U P D 3
C53S C 0.0187(17) 0.9079(7) 0.1707(17) 0.31(2) Uani 0.279(2) 1 d DG U P D 3
H53S H 0.0066 0.9332 0.1580 0.368 Uiso 0.279(2) 1 calc R U P D 3
C54S C 0.1082(16) 0.8912(10) 0.1623(19) 0.34(2) Uani 0.279(2) 1 d DG U P D 3
H54S H 0.1574 0.9050 0.1437 0.411 Uiso 0.279(2) 1 calc R U P D 3
C55S C 0.1258(14) 0.8543(10) 0.1809(18) 0.264(18) Uani 0.279(2) 1 d DG U P D 3
H55S H 0.1870 0.8428 0.1751 0.317 Uiso 0.279(2) 1 calc R U P D 3
C56S C 0.0539(16) 0.8340(8) 0.2080(15) 0.31(2) Uani 0.279(2) 1 d DG U P D 3
H56S H 0.0659 0.8088 0.2207 0.372 Uiso 0.279(2) 1 calc R U P D 3

# start Validation Reply Form
_vrf_PLAT260_PhNaphthN23-3MnCl2-2CV-4DCB 
;
PROBLEM: Large Average Ueq of Residue Including      Cl13      0.314 Check 
RESPONSE: There is a severe disorder for solvent DCB molecules. 
The disorder model acsepted results in large ADP.
;
# end Validation Reply Form 
_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 N11 2.160(4) . ?
Mn1 N12 2.176(4) . ?
Mn1 Cl02 2.2978(14) . ?
Mn1 Cl01 2.3149(14) . ?
Mn2 N13 2.157(4) . ?
Mn2 N14 2.159(4) . ?
Mn2 Cl03 2.2915(15) . ?
Mn2 Cl04 2.3000(15) . ?
Mn3 N16 2.152(4) . ?
Mn3 N15 2.154(5) . ?
Mn3 Cl05 2.2908(17) . ?
Mn3 Cl06 2.3155(16) . ?
N11 C101 1.342(6) . ?
N11 C116 1.395(6) . ?
N12 C102 1.344(6) . ?
N12 C117 1.388(6) . ?
N13 C103 1.340(6) . ?
N13 C126 1.381(6) . ?
N14 C104 1.332(6) . ?
N14 C127 1.397(6) . ?
N15 C105 1.343(6) . ?
N15 C136 1.395(6) . ?
N16 C106 1.325(6) . ?
N16 C107 1.380(6) . ?
C101 C106 1.422(6) . ?
C101 C102 1.434(7) . ?
C102 C103 1.419(6) . ?
C103 C104 1.449(6) . ?
C104 C105 1.402(7) . ?
C105 C106 1.450(6) . ?
C107 C108 1.371(7) . ?
C107 C116 1.441(7) . ?
C108 C109 1.403(7) . ?
C109 C114 1.425(7) . ?
C109 C110 1.435(8) . ?
C110 C111 1.342(8) . ?
C111 C112 1.414(9) . ?
C112 C113 1.375(8) . ?
C113 C114 1.412(7) . ?
C114 C115 1.404(7) . ?
C115 C116 1.375(7) . ?
C117 C118 1.375(6) . ?
C117 C126 1.439(6) . ?
C118 C119 1.418(7) . ?
C119 C120 1.424(7) . ?
C119 C124 1.432(6) . ?
C120 C121 1.366(7) . ?
C121 C122 1.417(7) . ?
C122 C123 1.344(7) . ?
C123 C124 1.429(7) . ?
C124 C125 1.405(7) . ?
C125 C126 1.381(7) . ?
C127 C128 1.380(7) . ?
C127 C136 1.413(7) . ?
C128 C129 1.414(7) . ?
C129 C134 1.415(8) . ?
C129 C130 1.433(7) . ?
C130 C131 1.371(8) . ?
C131 C132 1.383(9) . ?
C132 C133 1.381(8) . ?
C133 C134 1.420(7) . ?
C134 C135 1.413(7) . ?
C135 C136 1.386(7) . ?
N21 C205 1.355(8) . ?
N21 C221 1.443(9) . ?
N21 C220 1.466(9) . ?
N22 C211 1.362(7) . ?
N22 C223 1.443(8) . ?
N22 C222 1.471(7) . ?
N23 C217 1.355(7) . ?
N23 C225 1.468(8) . ?
N23 C224 1.479(8) . ?
C201 C202 1.429(8) . ?
C201 C214 1.447(7) . ?
C201 C208 1.451(7) . ?
C202 C207 1.412(7) . ?
C202 C203 1.423(8) . ?
C203 C204 1.355(8) . ?
C204 C205 1.416(9) . ?
C205 C206 1.430(8) . ?
C206 C207 1.369(8) . ?
C208 C213 1.406(7) . ?
C208 C209 1.419(7) . ?
C209 C210 1.367(7) . ?
C210 C211 1.414(8) . ?
C211 C212 1.418(7) . ?
C212 C213 1.369(7) . ?
C214 C215 1.413(8) . ?
C214 C219 1.421(7) . ?
C215 C216 1.355(8) . ?
C216 C217 1.417(8) . ?
C217 C218 1.408(8) . ?
C218 C219 1.358(8) . ?
N31 C305 1.350(9) . ?
N31 C321 1.442(9) . ?
N31 C320 1.476(10) . ?
N32 C311 1.375(7) . ?
N32 C323 1.456(8) . ?
N32 C322 1.461(8) . ?
N33 C317 1.344(8) . ?
N33 C325 1.466(7) . ?
N33 C324 1.466(8) . ?
C301 C302 1.420(9) . ?
C301 C314 1.434(8) . ?
C301 C308 1.472(7) . ?
C302 C303 1.410(8) . ?
C302 C307 1.424(8) . ?
C303 C304 1.362(9) . ?
C304 C305 1.411(9) . ?
C305 C306 1.426(9) . ?
C306 C307 1.338(9) . ?
C308 C309 1.396(8) . ?
C308 C313 1.409(8) . ?
C309 C310 1.372(7) . ?
C310 C311 1.402(9) . ?
C311 C312 1.402(8) . ?
C312 C313 1.381(7) . ?
C314 C315 1.418(8) . ?
C314 C319 1.434(7) . ?
C315 C316 1.352(8) . ?
C316 C317 1.432(7) . ?
C317 C318 1.420(8) . ?
C318 C319 1.361(8) . ?
Cl1 C1S 1.708(3) . ?
Cl2 C2S 1.716(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C01S 1.711(3) . ?
Cl4 C02S 1.717(3) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
Cl5 C11S 1.725(15) . ?
Cl6 C12S 1.703(17) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl7 C21S 1.709(3) . ?
Cl8 C22S 1.715(3) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl9 C31S 1.709(3) . ?
Cl10 C32S 1.716(3) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl15 C61S 1.711(3) . ?
Cl16 C62S 1.716(3) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl11 C41S 1.709(3) . ?
Cl12 C42S 1.716(3) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl13 C51S 1.713(3) . ?
Cl14 C52S 1.721(4) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?

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
N11 Mn1 N12 77.58(15) . . ?
N11 Mn1 Cl02 117.18(11) . . ?
N12 Mn1 Cl02 126.11(11) . . ?
N11 Mn1 Cl01 116.10(11) . . ?
N12 Mn1 Cl01 107.49(11) . . ?
Cl02 Mn1 Cl01 109.48(5) . . ?
N13 Mn2 N14 77.42(15) . . ?
N13 Mn2 Cl03 118.15(11) . . ?
N14 Mn2 Cl03 119.33(11) . . ?
N13 Mn2 Cl04 111.59(10) . . ?
N14 Mn2 Cl04 112.58(12) . . ?
Cl03 Mn2 Cl04 113.14(7) . . ?
N16 Mn3 N15 77.00(15) . . ?
N16 Mn3 Cl05 123.05(12) . . ?
N15 Mn3 Cl05 111.97(12) . . ?
N16 Mn3 Cl06 108.08(11) . . ?
N15 Mn3 Cl06 112.74(11) . . ?
Cl05 Mn3 Cl06 117.33(7) . . ?
C101 N11 C116 117.5(4) . . ?
C101 N11 Mn1 111.9(3) . . ?
C116 N11 Mn1 130.6(3) . . ?
C102 N12 C117 117.0(4) . . ?
C102 N12 Mn1 111.2(3) . . ?
C117 N12 Mn1 130.4(3) . . ?
C103 N13 C126 117.5(4) . . ?
C103 N13 Mn2 113.0(3) . . ?
C126 N13 Mn2 129.3(3) . . ?
C104 N14 C127 116.8(4) . . ?
C104 N14 Mn2 112.7(3) . . ?
C127 N14 Mn2 130.2(3) . . ?
C105 N15 C136 116.1(4) . . ?
C105 N15 Mn3 113.7(3) . . ?
C136 N15 Mn3 129.8(3) . . ?
C106 N16 C107 117.4(4) . . ?
C106 N16 Mn3 113.9(3) . . ?
C107 N16 Mn3 128.6(3) . . ?
N11 C101 C106 121.3(4) . . ?
N11 C101 C102 118.9(4) . . ?
C106 C101 C102 119.9(4) . . ?
N12 C102 C103 122.3(4) . . ?
N12 C102 C101 118.0(4) . . ?
C103 C102 C101 119.7(4) . . ?
N13 C103 C102 122.0(4) . . ?
N13 C103 C104 117.5(4) . . ?
C102 C103 C104 120.4(4) . . ?
N14 C104 C105 122.5(4) . . ?
N14 C104 C103 118.3(4) . . ?
C105 C104 C103 119.2(4) . . ?
N15 C105 C104 122.7(4) . . ?
N15 C105 C106 116.6(4) . . ?
C104 C105 C106 120.7(4) . . ?
N16 C106 C101 122.7(4) . . ?
N16 C106 C105 118.1(4) . . ?
C101 C106 C105 119.2(5) . . ?
C108 C107 N16 120.2(4) . . ?
C108 C107 C116 119.1(5) . . ?
N16 C107 C116 120.6(5) . . ?
C107 C108 C109 121.9(5) . . ?
C108 C109 C114 118.9(5) . . ?
C108 C109 C110 122.4(5) . . ?
C114 C109 C110 118.7(5) . . ?
C111 C110 C109 120.5(6) . . ?
C110 C111 C112 121.2(6) . . ?
C113 C112 C111 119.9(6) . . ?
C112 C113 C114 120.8(6) . . ?
C115 C114 C113 122.1(5) . . ?
C115 C114 C109 119.1(5) . . ?
C113 C114 C109 118.8(5) . . ?
C116 C115 C114 121.5(5) . . ?
C115 C116 N11 121.0(4) . . ?
C115 C116 C107 119.3(5) . . ?
N11 C116 C107 119.7(4) . . ?
C118 C117 N12 119.9(4) . . ?
C118 C117 C126 119.5(4) . . ?
N12 C117 C126 120.5(4) . . ?
C117 C118 C119 121.3(4) . . ?
C118 C119 C120 122.7(4) . . ?
C118 C119 C124 118.9(4) . . ?
C120 C119 C124 118.4(5) . . ?
C121 C120 C119 120.4(5) . . ?
C120 C121 C122 120.7(5) . . ?
C123 C122 C121 120.7(5) . . ?
C122 C123 C124 120.8(5) . . ?
C125 C124 C123 122.0(4) . . ?
C125 C124 C119 119.1(5) . . ?
C123 C124 C119 118.9(4) . . ?
C126 C125 C124 121.4(4) . . ?
N13 C126 C125 119.8(4) . . ?
N13 C126 C117 120.6(4) . . ?
C125 C126 C117 119.6(4) . . ?
C128 C127 N14 119.7(5) . . ?
C128 C127 C136 119.8(5) . . ?
N14 C127 C136 120.5(4) . . ?
C127 C128 C129 121.0(5) . . ?
C128 C129 C134 119.2(5) . . ?
C128 C129 C130 122.2(6) . . ?
C134 C129 C130 118.7(5) . . ?
C131 C130 C129 120.1(6) . . ?
C130 C131 C132 121.1(6) . . ?
C133 C132 C131 120.7(5) . . ?
C132 C133 C134 120.2(6) . . ?
C135 C134 C129 119.3(5) . . ?
C135 C134 C133 121.5(6) . . ?
C129 C134 C133 119.2(5) . . ?
C136 C135 C134 120.6(5) . . ?
C135 C136 N15 118.7(5) . . ?
C135 C136 C127 120.2(5) . . ?
N15 C136 C127 121.1(4) . . ?
C205 N21 C221 121.3(6) . . ?
C205 N21 C220 119.9(6) . . ?
C221 N21 C220 118.7(6) . . ?
C211 N22 C223 122.2(5) . . ?
C211 N22 C222 120.1(5) . . ?
C223 N22 C222 117.0(5) . . ?
C217 N23 C225 121.3(5) . . ?
C217 N23 C224 120.6(5) . . ?
C225 N23 C224 118.1(5) . . ?
C202 C201 C214 121.0(5) . . ?
C202 C201 C208 120.8(5) . . ?
C214 C201 C208 118.3(5) . . ?
C207 C202 C203 115.8(5) . . ?
C207 C202 C201 121.7(5) . . ?
C203 C202 C201 122.5(5) . . ?
C204 C203 C202 122.9(6) . . ?
C203 C204 C205 121.1(6) . . ?
N21 C205 C204 122.8(6) . . ?
N21 C205 C206 120.4(6) . . ?
C204 C205 C206 116.8(6) . . ?
C207 C206 C205 121.0(6) . . ?
C206 C207 C202 122.3(5) . . ?
C213 C208 C209 116.7(5) . . ?
C213 C208 C201 121.6(5) . . ?
C209 C208 C201 121.7(5) . . ?
C210 C209 C208 121.5(5) . . ?
C209 C210 C211 121.4(5) . . ?
N22 C211 C210 121.2(5) . . ?
N22 C211 C212 121.7(5) . . ?
C210 C211 C212 117.1(5) . . ?
C213 C212 C211 121.0(5) . . ?
C212 C213 C208 122.1(5) . . ?
C215 C214 C219 116.5(5) . . ?
C215 C214 C201 121.1(5) . . ?
C219 C214 C201 122.3(5) . . ?
C216 C215 C214 121.9(5) . . ?
C215 C216 C217 121.3(5) . . ?
N23 C217 C218 121.0(5) . . ?
N23 C217 C216 122.1(5) . . ?
C218 C217 C216 116.9(5) . . ?
C219 C218 C217 121.8(5) . . ?
C218 C219 C214 121.4(5) . . ?
C305 N31 C321 121.6(6) . . ?
C305 N31 C320 120.0(6) . . ?
C321 N31 C320 118.1(7) . . ?
C311 N32 C323 120.7(5) . . ?
C311 N32 C322 119.9(5) . . ?
C323 N32 C322 119.4(5) . . ?
C317 N33 C325 121.7(5) . . ?
C317 N33 C324 122.0(5) . . ?
C325 N33 C324 115.4(5) . . ?
C302 C301 C314 124.3(5) . . ?
C302 C301 C308 118.2(5) . . ?
C314 C301 C308 117.5(6) . . ?
C303 C302 C301 124.2(5) . . ?
C303 C302 C307 114.8(6) . . ?
C301 C302 C307 121.0(5) . . ?
C304 C303 C302 122.9(6) . . ?
C303 C304 C305 121.3(6) . . ?
N31 C305 C304 122.1(6) . . ?
N31 C305 C306 121.6(6) . . ?
C304 C305 C306 116.3(7) . . ?
C307 C306 C305 121.4(6) . . ?
C306 C307 C302 123.2(6) . . ?
C309 C308 C313 116.8(5) . . ?
C309 C308 C301 121.0(5) . . ?
C313 C308 C301 122.1(5) . . ?
C310 C309 C308 122.3(6) . . ?
C309 C310 C311 120.6(6) . . ?
N32 C311 C312 121.0(6) . . ?
N32 C311 C310 121.1(5) . . ?
C312 C311 C310 117.9(5) . . ?
C313 C312 C311 120.8(6) . . ?
C312 C313 C308 121.4(6) . . ?
C315 C314 C319 114.7(5) . . ?
C315 C314 C301 122.3(5) . . ?
C319 C314 C301 123.0(5) . . ?
C316 C315 C314 123.8(5) . . ?
C315 C316 C317 120.8(6) . . ?
N33 C317 C318 121.9(5) . . ?
N33 C317 C316 121.6(6) . . ?
C318 C317 C316 116.5(6) . . ?
C319 C318 C317 121.6(5) . . ?
C318 C319 C314 122.4(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.9(2) . . ?
C6S C1S Cl1 119.1(2) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.8(2) . . ?
C1S C2S Cl2 120.2(2) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl3 120.8(3) . . ?
C06S C01S Cl3 118.6(3) . . ?
C01S C02S C03S 120.0 . . ?
C01S C02S Cl4 120.2(3) . . ?
C03S C02S Cl4 119.4(3) . . ?
C04S C03S C02S 120.0 . . ?
C03S C04S C05S 120.0 . . ?
C06S C05S C04S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl5 119.9(11) . . ?
C16S C11S Cl5 118.4(12) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl6 116.0(14) . . ?
C11S C12S Cl6 122.9(13) . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl7 121.1(3) . . ?
C26S C21S Cl7 118.8(3) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl8 120.4(3) . . ?
C23S C22S Cl8 119.6(3) . . ?
C24S C23S C22S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl9 121.1(3) . . ?
C36S C31S Cl9 118.7(3) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl10 119.4(3) . . ?
C31S C32S Cl10 120.3(3) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl15 120.9(3) . . ?
C66S C61S Cl15 118.5(3) . . ?
C61S C62S C63S 120.0 . . ?
C61S C62S Cl16 120.5(3) . . ?
C63S C62S Cl16 119.5(3) . . ?
C62S C63S C64S 120.0 . . ?
C65S C64S C63S 120.0 . . ?
C66S C65S C64S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl11 121.4(3) . . ?
C46S C41S Cl11 118.6(3) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl12 119.4(3) . . ?
C41S C42S Cl12 120.6(3) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl13 120.6(3) . . ?
C56S C51S Cl13 118.2(3) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl14 119.7(3) . . ?
C53S C52S Cl14 118.7(3) . . ?
C52S C53S C54S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_HATNAMndtc2
_database_code_depnum_ccdc_archive 'CCDC 2297646'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 Mn N8 S4'
_chemical_formula_sum            'C34 H32 Mn N8 S4'
_chemical_formula_weight         735.85

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.308(4)
_cell_length_b                   9.972(8)
_cell_length_c                   18.407(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.16(2)
_cell_angle_gamma                90
_cell_volume                     3451(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8932
_cell_measurement_theta_min      2.7590
_cell_measurement_theta_max      28.4620

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.94019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            27201
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8233
_reflns_number_gt                6147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+26.3801P]
 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         8233
_refine_ls_number_parameters     489
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6347(3) -0.4358(5) 0.4049(3) 0.0178(8) Uani 1 1 d . U . . .
N2 N 0.7100(3) -0.2491(5) 0.5033(3) 0.0194(9) Uani 1 1 d . U . . .
N3 N 0.6371(3) -0.0879(5) 0.5901(3) 0.0196(10) Uani 1 1 d . U . . .
N4 N 0.4911(3) -0.1070(5) 0.5717(3) 0.0187(9) Uani 1 1 d . U . . .
N5 N 0.4160(3) -0.3087(5) 0.4749(3) 0.0163(9) Uani 1 1 d . U . . .
N6 N 0.4855(3) -0.4674(5) 0.3941(3) 0.0158(9) Uani 1 1 d . U . . .
C1 C 0.5993(3) -0.3627(6) 0.4454(3) 0.0157(10) Uani 1 1 d . U . . .
C2 C 0.6393(3) -0.2603(6) 0.4981(3) 0.0165(10) Uani 1 1 d . U . . .
C3 C 0.6028(3) -0.1769(6) 0.5420(3) 0.0178(10) Uani 1 1 d . U . . .
C4 C 0.5244(3) -0.1904(6) 0.5326(3) 0.0156(10) Uani 1 1 d . U . . .
C5 C 0.4862(3) -0.2901(6) 0.4840(3) 0.0136(9) Uani 1 1 d . U . . .
C6 C 0.5237(3) -0.3775(6) 0.4396(3) 0.0138(9) Uani 1 1 d . U . . .
C7 C 0.5205(3) -0.5419(6) 0.3508(3) 0.0159(10) Uani 1 1 d . U . . .
C8 C 0.4801(3) -0.6370(6) 0.2995(3) 0.0196(11) Uani 1 1 d . U . . .
H8 H 0.4310 -0.6504 0.2976 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5134(3) -0.7088(7) 0.2531(4) 0.0248(13) Uani 1 1 d . U . . .
H9 H 0.4867 -0.7705 0.2184 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5871(4) -0.6916(7) 0.2566(4) 0.0273(14) Uani 1 1 d . U . . .
H10 H 0.6088 -0.7411 0.2236 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6279(3) -0.6045(7) 0.3070(4) 0.0239(12) Uani 1 1 d . U . . .
H11 H 0.6774 -0.5961 0.3094 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5954(3) -0.5269(6) 0.3555(3) 0.0158(10) Uani 1 1 d . U . . .
C13 C 0.7465(3) -0.1591(6) 0.5549(3) 0.0191(11) Uani 1 1 d . U . . .
C14 C 0.8219(4) -0.1496(8) 0.5671(4) 0.0327(16) Uani 1 1 d . U . . .
H14 H 0.8470 -0.2026 0.5387 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8583(4) -0.0614(8) 0.6212(4) 0.0400(19) Uani 1 1 d . U . . .
H15 H 0.9085 -0.0543 0.6296 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8210(4) 0.0187(8) 0.6646(4) 0.0358(17) Uani 1 1 d . U . . .
H16 H 0.8466 0.0771 0.7019 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7486(4) 0.0111(7) 0.6522(4) 0.0283(14) Uani 1 1 d . U . . .
H17 H 0.7243 0.0668 0.6801 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7093(3) -0.0784(6) 0.5987(3) 0.0205(11) Uani 1 1 d . U . . .
C19 C 0.4195(3) -0.1238(6) 0.5622(3) 0.0153(10) Uani 1 1 d . U . . .
C20 C 0.3806(3) -0.0371(7) 0.6017(3) 0.0224(12) Uani 1 1 d . U . . .
H20 H 0.4047 0.0313 0.6336 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3083(3) -0.0540(7) 0.5929(3) 0.0236(12) Uani 1 1 d . U . . .
H21 H 0.2830 0.0033 0.6189 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2708(4) -0.1562(7) 0.5454(4) 0.0255(13) Uani 1 1 d . U . . .
H22 H 0.2209 -0.1655 0.5398 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3064(3) -0.2415(7) 0.5074(3) 0.0212(12) Uani 1 1 d . U . . .
H23 H 0.2815 -0.3106 0.4767 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3811(3) -0.2249(6) 0.5146(3) 0.0162(10) Uani 1 1 d . U . . .
Mn Mn 0.75562(5) -0.37145(9) 0.41288(5) 0.0169(2) Uani 1 1 d . U . . .
S1 S 0.82012(10) -0.56998(18) 0.36155(10) 0.0310(4) Uani 1 1 d . U . . .
S2 S 0.84196(9) -0.49116(19) 0.52101(9) 0.0283(4) Uani 1 1 d . U . . .
S3 S 0.70169(8) -0.25218(16) 0.28889(8) 0.0193(3) Uani 1 1 d . U . . .
S4 S 0.84607(8) -0.19651(18) 0.38281(10) 0.0252(4) Uani 1 1 d . U . . .
C25 C 0.8693(4) -0.5818(7) 0.4521(4) 0.0324(13) Uani 1 1 d D U . . .
C26 C 0.7841(3) -0.1742(6) 0.2988(3) 0.0172(10) Uani 1 1 d . U . . .
N7A N 0.9224(5) -0.6763(11) 0.4535(6) 0.028(2) Uani 0.4992 1 d D U P A 1
C27A C 0.9390(8) -0.7540(14) 0.3906(7) 0.032(3) Uani 0.4992 1 d D U P A 1
H27A H 0.8939 -0.7796 0.3558 0.038 Uiso 0.4992 1 calc R U P A 1
H27B H 0.9640 -0.8375 0.4105 0.038 Uiso 0.4992 1 calc R U P A 1
C28A C 0.9845(7) -0.6782(15) 0.3479(8) 0.034(3) Uani 0.4992 1 d . U P A 1
H28A H 0.9935 -0.7346 0.3074 0.050 Uiso 0.4992 1 calc R U P A 1
H28B H 1.0299 -0.6545 0.3816 0.050 Uiso 0.4992 1 calc R U P A 1
H28C H 0.9598 -0.5963 0.3269 0.050 Uiso 0.4992 1 calc R U P A 1
C29A C 0.9732(7) -0.6922(15) 0.5270(6) 0.029(3) Uani 0.4992 1 d D U P A 1
H29A H 0.9736 -0.6100 0.5572 0.035 Uiso 0.4992 1 calc R U P A 1
H29B H 1.0218 -0.7072 0.5197 0.035 Uiso 0.4992 1 calc R U P A 1
C30A C 0.9499(8) -0.8118(16) 0.5670(9) 0.036(3) Uani 0.4992 1 d . U P A 1
H30A H 0.9825 -0.8227 0.6159 0.054 Uiso 0.4992 1 calc R U P A 1
H30B H 0.9506 -0.8930 0.5373 0.054 Uiso 0.4992 1 calc R U P A 1
H30C H 0.9016 -0.7965 0.5737 0.054 Uiso 0.4992 1 calc R U P A 1
N7B N 0.9349(5) -0.6390(13) 0.4830(6) 0.034(3) Uani 0.5008 1 d D U P A 2
C27B C 0.9673(7) -0.7259(15) 0.4339(9) 0.037(3) Uani 0.5008 1 d D U P A 2
H27C H 0.9526 -0.6928 0.3819 0.045 Uiso 0.5008 1 calc R U P A 2
H27D H 1.0197 -0.7187 0.4494 0.045 Uiso 0.5008 1 calc R U P A 2
C28B C 0.9472(13) -0.8652(19) 0.4359(13) 0.072(7) Uani 0.5008 1 d . U P A 2
H28D H 0.9699 -0.9173 0.4025 0.108 Uiso 0.5008 1 calc R U P A 2
H28E H 0.8954 -0.8734 0.4196 0.108 Uiso 0.5008 1 calc R U P A 2
H28F H 0.9628 -0.8993 0.4869 0.108 Uiso 0.5008 1 calc R U P A 2
C29B C 0.9760(7) -0.6333(16) 0.5618(6) 0.034(3) Uani 0.5008 1 d D U P A 2
H29C H 0.9715 -0.5418 0.5810 0.041 Uiso 0.5008 1 calc R U P A 2
H29D H 1.0269 -0.6478 0.5625 0.041 Uiso 0.5008 1 calc R U P A 2
C30B C 0.9543(8) -0.7342(17) 0.6160(9) 0.039(4) Uani 0.5008 1 d . U P A 2
H30D H 0.9840 -0.7206 0.6662 0.059 Uiso 0.5008 1 calc R U P A 2
H30E H 0.9609 -0.8258 0.5994 0.059 Uiso 0.5008 1 calc R U P A 2
H30F H 0.9043 -0.7205 0.6168 0.059 Uiso 0.5008 1 calc R U P A 2
N8 N 0.7990(2) -0.0989(5) 0.2434(3) 0.0223(10) Uani 1 1 d D U . . .
C31 C 0.7432(3) -0.0646(7) 0.1759(3) 0.0255(13) Uani 1 1 d D U . . .
H31A H 0.7101 -0.1412 0.1627 0.031 Uiso 1 1 calc R U . . .
H31B H 0.7657 -0.0480 0.1335 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7016(4) 0.0595(7) 0.1892(4) 0.0298(15) Uani 1 1 d . U . . .
H32A H 0.6650 0.0794 0.1442 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7341 0.1359 0.2011 0.045 Uiso 1 1 calc R U . . .
H32C H 0.6790 0.0429 0.2310 0.045 Uiso 1 1 calc R U . . .
C33A C 0.8728(7) -0.048(3) 0.2512(17) 0.026(3) Uani 0.5413 1 d D U P B 1
H33A H 0.8702 0.0369 0.2230 0.031 Uiso 0.5413 1 calc R U P B 1
H33B H 0.8922 -0.0266 0.3044 0.031 Uiso 0.5413 1 calc R U P B 1
C34A C 0.9229(7) -0.1340(17) 0.2270(8) 0.042(4) Uani 0.5413 1 d . U P B 1
H34A H 0.9688 -0.0881 0.2341 0.063 Uiso 0.5413 1 calc R U P B 1
H34B H 0.9053 -0.1556 0.1741 0.063 Uiso 0.5413 1 calc R U P B 1
H34C H 0.9287 -0.2169 0.2564 0.063 Uiso 0.5413 1 calc R U P B 1
C33B C 0.8680(8) -0.035(4) 0.241(3) 0.037(6) Uani 0.4587 1 d D U P B 2
H33C H 0.9023 -0.0606 0.2873 0.044 Uiso 0.4587 1 calc R U P B 2
H33D H 0.8845 -0.0770 0.1992 0.044 Uiso 0.4587 1 calc R U P B 2
C34B C 0.8750(8) 0.1084(15) 0.2328(9) 0.032(3) Uani 0.4587 1 d . U P B 2
H34D H 0.9251 0.1309 0.2364 0.048 Uiso 0.4587 1 calc R U P B 2
H34E H 0.8580 0.1547 0.2724 0.048 Uiso 0.4587 1 calc R U P B 2
H34F H 0.8467 0.1368 0.1841 0.048 Uiso 0.4587 1 calc R U P B 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
N1 C1 1.337(7) . ?
N1 C12 1.383(8) . ?
N1 Mn 2.393(5) . ?
N2 C2 1.351(7) . ?
N2 C13 1.378(8) . ?
N2 Mn 2.388(5) . ?
N3 C3 1.321(8) . ?
N3 C18 1.368(8) . ?
N4 C4 1.353(7) . ?
N4 C19 1.365(8) . ?
N5 C5 1.340(7) . ?
N5 C24 1.383(7) . ?
N6 C6 1.330(7) . ?
N6 C7 1.373(7) . ?
C1 C6 1.448(8) . ?
C1 C2 1.496(8) . ?
C2 C3 1.450(8) . ?
C3 C4 1.490(8) . ?
C4 C5 1.426(8) . ?
C5 C6 1.489(8) . ?
C7 C8 1.437(8) . ?
C7 C12 1.437(8) . ?
C8 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.431(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.425(9) . ?
C13 C18 1.442(8) . ?
C14 C15 1.393(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.434(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(9) . ?
C17 H17 0.9500 . ?
C19 C24 1.427(8) . ?
C19 C20 1.445(8) . ?
C20 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.427(8) . ?
C23 H23 0.9500 . ?
Mn S3 2.5740(19) . ?
Mn S2 2.580(2) . ?
Mn S4 2.615(2) . ?
Mn S1 2.627(2) . ?
S1 C25 1.725(8) . ?
S2 C25 1.735(8) . ?
S3 C26 1.743(6) . ?
S4 C26 1.740(6) . ?
C25 N7A 1.387(9) . ?
C25 N7B 1.387(9) . ?
C26 N8 1.349(8) . ?
N7A C27A 1.488(5) . ?
N7A C29A 1.488(5) . ?
C27A C28A 1.51(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.522(19) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
N7B C27B 1.488(5) . ?
N7B C29B 1.488(5) . ?
C27B C28B 1.44(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.54(2) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N8 C31 1.488(5) . ?
N8 C33B 1.488(5) . ?
N8 C33A 1.488(5) . ?
C31 C32 1.525(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C34A 1.44(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33B C34B 1.44(4) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C12 116.8(5) . . ?
C1 N1 Mn 115.8(4) . . ?
C12 N1 Mn 126.7(4) . . ?
C2 N2 C13 116.9(5) . . ?
C2 N2 Mn 115.8(4) . . ?
C13 N2 Mn 126.9(4) . . ?
C3 N3 C18 117.8(5) . . ?
C4 N4 C19 116.5(5) . . ?
C5 N5 C24 116.8(5) . . ?
C6 N6 C7 117.1(5) . . ?
N1 C1 C6 122.6(5) . . ?
N1 C1 C2 118.7(5) . . ?
C6 C1 C2 118.7(5) . . ?
N2 C2 C3 121.6(5) . . ?
N2 C2 C1 117.8(5) . . ?
C3 C2 C1 120.6(5) . . ?
N3 C3 C2 121.7(5) . . ?
N3 C3 C4 118.7(5) . . ?
C2 C3 C4 119.6(5) . . ?
N4 C4 C5 121.4(5) . . ?
N4 C4 C3 118.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
N5 C5 C4 122.6(5) . . ?
N5 C5 C6 117.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
N6 C6 C1 121.3(5) . . ?
N6 C6 C5 118.1(5) . . ?
C1 C6 C5 120.6(5) . . ?
N6 C7 C8 118.2(5) . . ?
N6 C7 C12 122.0(5) . . ?
C8 C7 C12 119.7(5) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C12 C11 120.8(5) . . ?
N1 C12 C7 120.1(5) . . ?
C11 C12 C7 119.0(5) . . ?
N2 C13 C14 119.7(6) . . ?
N2 C13 C18 120.5(5) . . ?
C14 C13 C18 119.8(6) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N3 C18 C17 119.6(6) . . ?
N3 C18 C13 121.4(5) . . ?
C17 C18 C13 119.0(6) . . ?
N4 C19 C24 122.3(5) . . ?
N4 C19 C20 119.3(5) . . ?
C24 C19 C20 118.3(5) . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N5 C24 C19 120.3(5) . . ?
N5 C24 C23 119.0(5) . . ?
C19 C24 C23 120.8(5) . . ?
N2 Mn N1 70.75(17) . . ?
N2 Mn S3 104.07(14) . . ?
N1 Mn S3 82.97(13) . . ?
N2 Mn S2 88.55(14) . . ?
N1 Mn S2 111.91(13) . . ?
S3 Mn S2 163.30(6) . . ?
N2 Mn S4 100.19(14) . . ?
N1 Mn S4 148.77(13) . . ?
S3 Mn S4 70.06(6) . . ?
S2 Mn S4 97.27(7) . . ?
N2 Mn S1 156.36(14) . . ?
N1 Mn S1 108.15(14) . . ?
S3 Mn S1 99.12(7) . . ?
S2 Mn S1 69.67(7) . . ?
S4 Mn S1 91.86(8) . . ?
C25 S1 Mn 84.6(3) . . ?
C25 S2 Mn 85.9(2) . . ?
C26 S3 Mn 86.4(2) . . ?
C26 S4 Mn 85.2(2) . . ?
N7A C25 S1 107.8(6) . . ?
N7B C25 S1 132.4(7) . . ?
N7A C25 S2 133.4(7) . . ?
N7B C25 S2 108.5(6) . . ?
S1 C25 S2 118.6(4) . . ?
N8 C26 S4 121.4(4) . . ?
N8 C26 S3 121.0(4) . . ?
S4 C26 S3 117.6(3) . . ?
C25 N7A C27A 129.0(9) . . ?
C25 N7A C29A 114.8(8) . . ?
C27A N7A C29A 115.9(9) . . ?
N7A C27A C28A 113.5(12) . . ?
N7A C27A H27A 108.9 . . ?
C28A C27A H27A 108.9 . . ?
N7A C27A H27B 108.9 . . ?
C28A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N7A C29A C30A 108.5(12) . . ?
N7A C29A H29A 110.0 . . ?
C30A C29A H29A 110.0 . . ?
N7A C29A H29B 110.0 . . ?
C30A C29A H29B 110.0 . . ?
H29A C29A H29B 108.4 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25 N7B C27B 117.5(9) . . ?
C25 N7B C29B 128.1(9) . . ?
C27B N7B C29B 114.2(10) . . ?
C28B C27B N7B 113.0(14) . . ?
C28B C27B H27C 109.0 . . ?
N7B C27B H27C 109.0 . . ?
C28B C27B H27D 109.0 . . ?
N7B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N7B C29B C30B 116.3(13) . . ?
N7B C29B H29C 108.2 . . ?
C30B C29B H29C 108.2 . . ?
N7B C29B H29D 108.2 . . ?
C30B C29B H29D 108.2 . . ?
H29C C29B H29D 107.4 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C26 N8 C31 121.4(5) . . ?
C26 N8 C33B 127.6(15) . . ?
C31 N8 C33B 111.0(15) . . ?
C26 N8 C33A 118.7(11) . . ?
C31 N8 C33A 119.9(12) . . ?
N8 C31 C32 111.1(5) . . ?
N8 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N8 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33A N8 117.7(18) . . ?
C34A C33A H33A 107.9 . . ?
N8 C33A H33A 107.9 . . ?
C34A C33A H33B 107.9 . . ?
N8 C33A H33B 107.9 . . ?
H33A C33A H33B 107.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C34B C33B N8 122(2) . . ?
C34B C33B H33C 106.7 . . ?
N8 C33B H33C 106.7 . . ?
C34B C33B H33D 106.7 . . ?
N8 C33B H33D 106.7 . . ?
H33C C33B H33D 106.6 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C6 0.9(8) . . . . ?
Mn N1 C1 C6 172.1(4) . . . . ?
C12 N1 C1 C2 -178.4(5) . . . . ?
Mn N1 C1 C2 -7.2(7) . . . . ?
C13 N2 C2 C3 2.9(8) . . . . ?
Mn N2 C2 C3 -170.9(4) . . . . ?
C13 N2 C2 C1 -176.8(5) . . . . ?
Mn N2 C2 C1 9.4(7) . . . . ?
N1 C1 C2 N2 -1.5(8) . . . . ?
C6 C1 C2 N2 179.2(5) . . . . ?
N1 C1 C2 C3 178.8(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C18 N3 C3 C2 -1.4(8) . . . . ?
C18 N3 C3 C4 179.1(5) . . . . ?
N2 C2 C3 N3 -1.2(9) . . . . ?
C1 C2 C3 N3 178.5(5) . . . . ?
N2 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C19 N4 C4 C5 0.1(8) . . . . ?
C19 N4 C4 C3 -179.2(5) . . . . ?
N3 C3 C4 N4 2.5(8) . . . . ?
C2 C3 C4 N4 -177.0(5) . . . . ?
N3 C3 C4 C5 -176.8(5) . . . . ?
C2 C3 C4 C5 3.7(8) . . . . ?
C24 N5 C5 C4 0.7(8) . . . . ?
C24 N5 C5 C6 -178.3(5) . . . . ?
N4 C4 C5 N5 -1.0(9) . . . . ?
C3 C4 C5 N5 178.3(5) . . . . ?
N4 C4 C5 C6 177.9(5) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C7 N6 C6 C1 -2.4(8) . . . . ?
C7 N6 C6 C5 176.6(5) . . . . ?
N1 C1 C6 N6 1.2(9) . . . . ?
C2 C1 C6 N6 -179.6(5) . . . . ?
N1 C1 C6 C5 -177.8(5) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
N5 C5 C6 N6 0.1(8) . . . . ?
C4 C5 C6 N6 -178.8(5) . . . . ?
N5 C5 C6 C1 179.2(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C6 N6 C7 C8 -178.2(5) . . . . ?
C6 N6 C7 C12 1.7(8) . . . . ?
N6 C7 C8 C9 177.1(6) . . . . ?
C12 C7 C8 C9 -2.7(9) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C10 C11 C12 -1.7(10) . . . . ?
C1 N1 C12 C11 176.6(5) . . . . ?
Mn N1 C12 C11 6.5(8) . . . . ?
C1 N1 C12 C7 -1.6(8) . . . . ?
Mn N1 C12 C7 -171.7(4) . . . . ?
C10 C11 C12 N1 -178.0(6) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
N6 C7 C12 N1 0.3(9) . . . . ?
C8 C7 C12 N1 -179.8(5) . . . . ?
N6 C7 C12 C11 -177.9(5) . . . . ?
C8 C7 C12 C11 2.0(8) . . . . ?
C2 N2 C13 C14 175.4(6) . . . . ?
Mn N2 C13 C14 -11.6(8) . . . . ?
C2 N2 C13 C18 -2.0(8) . . . . ?
Mn N2 C13 C18 171.0(4) . . . . ?
N2 C13 C14 C15 -177.8(7) . . . . ?
C18 C13 C14 C15 -0.3(11) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C15 C16 C17 C18 2.1(12) . . . . ?
C3 N3 C18 C17 -177.0(6) . . . . ?
C3 N3 C18 C13 2.3(9) . . . . ?
C16 C17 C18 N3 177.0(7) . . . . ?
C16 C17 C18 C13 -2.2(10) . . . . ?
N2 C13 C18 N3 -0.5(9) . . . . ?
C14 C13 C18 N3 -178.0(6) . . . . ?
N2 C13 C18 C17 178.7(6) . . . . ?
C14 C13 C18 C17 1.3(9) . . . . ?
C4 N4 C19 C24 1.0(8) . . . . ?
C4 N4 C19 C20 -179.3(5) . . . . ?
N4 C19 C20 C21 -179.5(6) . . . . ?
C24 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C5 N5 C24 C19 0.4(8) . . . . ?
C5 N5 C24 C23 -179.5(5) . . . . ?
N4 C19 C24 N5 -1.3(9) . . . . ?
C20 C19 C24 N5 179.0(5) . . . . ?
N4 C19 C24 C23 178.6(5) . . . . ?
C20 C19 C24 C23 -1.1(8) . . . . ?
C22 C23 C24 N5 -178.4(6) . . . . ?
C22 C23 C24 C19 1.7(9) . . . . ?
Mn S1 C25 N7A -173.9(7) . . . . ?
Mn S1 C25 N7B -159.8(10) . . . . ?
Mn S1 C25 S2 10.7(4) . . . . ?
Mn S2 C25 N7A 175.2(10) . . . . ?
Mn S2 C25 N7B 161.7(8) . . . . ?
Mn S2 C25 S1 -10.9(4) . . . . ?
Mn S4 C26 N8 -172.1(5) . . . . ?
Mn S4 C26 S3 8.2(3) . . . . ?
Mn S3 C26 N8 172.0(5) . . . . ?
Mn S3 C26 S4 -8.4(3) . . . . ?
N7B C25 N7A C27A -155(3) . . . . ?
S1 C25 N7A C27A 2.1(16) . . . . ?
S2 C25 N7A C27A 176.4(10) . . . . ?
N7B C25 N7A C29A 19.1(16) . . . . ?
S1 C25 N7A C29A 176.0(9) . . . . ?
S2 C25 N7A C29A -9.6(16) . . . . ?
C25 N7A C27A C28A 83.1(17) . . . . ?
C29A N7A C27A C28A -90.8(15) . . . . ?
C25 N7A C29A C30A 97.3(13) . . . . ?
C27A N7A C29A C30A -88.0(15) . . . . ?
N7A C25 N7B C27B 19.4(15) . . . . ?
S1 C25 N7B C27B -10.9(18) . . . . ?
S2 C25 N7B C27B 177.9(10) . . . . ?
N7A C25 N7B C29B -156(3) . . . . ?
S1 C25 N7B C29B 174.0(11) . . . . ?
S2 C25 N7B C29B 2.8(17) . . . . ?
C25 N7B C27B C28B -90.0(19) . . . . ?
C29B N7B C27B C28B 85.7(19) . . . . ?
C25 N7B C29B C30B 82.0(18) . . . . ?
C27B N7B C29B C30B -93.1(16) . . . . ?
S4 C26 N8 C31 -171.6(5) . . . . ?
S3 C26 N8 C31 8.1(8) . . . . ?
S4 C26 N8 C33B 5(2) . . . . ?
S3 C26 N8 C33B -175(2) . . . . ?
S4 C26 N8 C33A 7.6(15) . . . . ?
S3 C26 N8 C33A -172.8(14) . . . . ?
C26 N8 C31 C32 85.1(7) . . . . ?
C33B N8 C31 C32 -92(2) . . . . ?
C33A N8 C31 C32 -94.0(15) . . . . ?
C26 N8 C33A C34A 87(2) . . . . ?
C31 N8 C33A C34A -94(2) . . . . ?
C33B N8 C33A C34A -105(20) . . . . ?
C26 N8 C33B C34B -121(3) . . . . ?
C31 N8 C33B C34B 56(4) . . . . ?
C33A N8 C33B C34B -134(22) . . . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_HATNA3Mndedtc22CryptK
_database_code_depnum_ccdc_archive 'CCDC 2297648'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H72 Mn3 N12 S12, 2(C18 H36 N2 K), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C102 H152 Cl4 K2 Mn3 N16 O12 S12'
_chemical_formula_weight         2563.93

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'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.542(5)
_cell_length_b                   28.210(8)
_cell_length_c                   24.404(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.19(2)
_cell_angle_gamma                90
_cell_volume                     12731(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3525
_cell_measurement_theta_min      3.6640
_cell_measurement_theta_max      22.3770

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             5380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_T_min  0.85075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            44163
_diffrn_reflns_av_unetI/netI     0.2357
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         29.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15200
_reflns_number_gt                6955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         15200
_refine_ls_number_parameters     678
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn11 Mn 0.13495(4) 0.21400(2) 0.15031(2) 0.01632(16) Uani 1 1 d . U . . .
Mn12 Mn 0.000000 -0.01256(3) 0.250000 0.0160(2) Uani 1 2 d S TU P . .
S11 S 0.25603(6) 0.17202(5) 0.17075(5) 0.0286(3) Uani 1 1 d . U . . .
S12 S 0.21901(6) 0.25678(5) 0.23532(4) 0.0244(3) Uani 1 1 d . U . . .
S13 S 0.08249(6) 0.21057(4) 0.04555(4) 0.0210(3) Uani 1 1 d . U . . .
S14 S 0.17581(6) 0.28624(4) 0.09555(4) 0.0230(3) Uani 1 1 d . U . . .
S15 S -0.14257(7) -0.03225(5) 0.23951(5) 0.0340(4) Uani 1 1 d . U . . .
S16 S -0.03357(7) -0.07142(6) 0.17120(6) 0.0533(5) Uani 1 1 d . U . . .
N11 N 0.03689(18) 0.05224(12) 0.20404(12) 0.0150(7) Uani 1 1 d . U . . .
N12 N 0.08708(18) 0.14080(12) 0.16216(12) 0.0161(7) Uani 1 1 d . U . . .
N13 N 0.04726(18) 0.22364(12) 0.20590(12) 0.0141(7) Uani 1 1 d . U . . .
N14 N 0.15052(19) 0.27577(13) -0.01328(12) 0.0226(9) Uani 1 1 d . U . . .
N15 N 0.3485(2) 0.21579(17) 0.24301(15) 0.0412(10) Uani 1 1 d . U . . .
N16 N -0.1686(2) -0.10211(15) 0.16530(14) 0.0352(11) Uani 1 1 d . U . . .
C101 C 0.0217(2) 0.09432(15) 0.22577(14) 0.0134(9) Uani 1 1 d . U . . .
C102 C 0.0452(2) 0.13824(15) 0.20514(15) 0.0128(9) Uani 1 1 d . U . . .
C103 C 0.0233(2) 0.18303(15) 0.22786(14) 0.0114(8) Uani 1 1 d . U . . .
C104 C 0.0790(2) 0.05373(15) 0.15869(15) 0.0159(9) Uani 1 1 d . U . . .
C105 C 0.0970(2) 0.01136(16) 0.13223(15) 0.0228(11) Uani 1 1 d . U . . .
H105 H 0.080155 -0.018090 0.145228 0.027 Uiso 1 1 calc R U . . .
C106 C 0.1390(2) 0.01213(16) 0.08737(16) 0.0252(11) Uani 1 1 d . U . . .
H106 H 0.150896 -0.016647 0.069915 0.030 Uiso 1 1 calc R U . . .
C107 C 0.1637(3) 0.05511(16) 0.06812(16) 0.0264(12) Uani 1 1 d . U . . .
H107 H 0.192328 0.055420 0.037413 0.032 Uiso 1 1 calc R U . . .
C108 C 0.1473(2) 0.09722(16) 0.09276(15) 0.0207(10) Uani 1 1 d . U . . .
H108 H 0.164580 0.126267 0.079014 0.025 Uiso 1 1 calc R U . . .
C109 C 0.1047(2) 0.09733(15) 0.13848(15) 0.0148(9) Uani 1 1 d . U . . .
C110 C 0.0240(2) 0.26603(15) 0.22822(14) 0.0127(9) Uani 1 1 d . U . . .
C111 C 0.0482(2) 0.30963(15) 0.20871(15) 0.0166(10) Uani 1 1 d . U . . .
H111 H 0.081666 0.309935 0.181020 0.020 Uiso 1 1 calc R U . . .
C112 C 0.0241(2) 0.35244(15) 0.22918(14) 0.0169(10) Uani 1 1 d . U . . .
H112 H 0.040343 0.381585 0.214948 0.020 Uiso 1 1 calc R U . . .
C113 C 0.2809(2) 0.21531(17) 0.21869(16) 0.0236(9) Uani 1 1 d . U . . .
C114 C 0.1369(2) 0.25952(16) 0.03666(15) 0.0169(9) Uani 1 1 d . U . . .
C115 C -0.1208(2) -0.07172(16) 0.18943(15) 0.0188(9) Uani 1 1 d . U . . .
C116 C 0.4007(3) 0.1778(2) 0.2318(2) 0.0647(17) Uani 1 1 d . U . . .
H11A H 0.449973 0.191392 0.232198 0.078 Uiso 1 1 calc R U . . .
H11B H 0.388286 0.164371 0.194865 0.078 Uiso 1 1 calc R U . . .
C117 C 0.3997(4) 0.1387(2) 0.2744(2) 0.095(3) Uani 1 1 d . U . . .
H11C H 0.434595 0.114089 0.266166 0.143 Uiso 1 1 calc R U . . .
H11D H 0.412785 0.151900 0.310965 0.143 Uiso 1 1 calc R U . . .
H11E H 0.351170 0.124910 0.273676 0.143 Uiso 1 1 calc R U . . .
C118 C 0.3761(3) 0.2544(2) 0.28002(19) 0.0470(13) Uani 1 1 d . U . . .
H11F H 0.416374 0.242177 0.304964 0.056 Uiso 1 1 calc R U . . .
H11G H 0.337135 0.264979 0.302818 0.056 Uiso 1 1 calc R U . . .
C119 C 0.4026(3) 0.2964(2) 0.2480(2) 0.0616(18) Uani 1 1 d . U . . .
H11H H 0.420413 0.321188 0.273722 0.092 Uiso 1 1 calc R U . . .
H11I H 0.441829 0.286186 0.225922 0.092 Uiso 1 1 calc R U . . .
H11J H 0.362636 0.308975 0.223777 0.092 Uiso 1 1 calc R U . . .
C120 C 0.1215(2) 0.25193(17) -0.06445(15) 0.0279(11) Uani 1 1 d . U . . .
H12A H 0.109892 0.218615 -0.055853 0.034 Uiso 1 1 calc R U . . .
H12B H 0.159493 0.251535 -0.090931 0.034 Uiso 1 1 calc R U . . .
C121 C 0.0550(3) 0.2753(2) -0.09108(18) 0.0505(16) Uani 1 1 d . U . . .
H12C H 0.038699 0.257883 -0.124475 0.076 Uiso 1 1 calc R U . . .
H12D H 0.016635 0.275112 -0.065499 0.076 Uiso 1 1 calc R U . . .
H12E H 0.066284 0.308063 -0.100610 0.076 Uiso 1 1 calc R U . . .
C122 C 0.1983(3) 0.31682(17) -0.02002(17) 0.0318(12) Uani 1 1 d . U . . .
H12F H 0.217102 0.315471 -0.056932 0.038 Uiso 1 1 calc R U . . .
H12G H 0.240136 0.314765 0.007525 0.038 Uiso 1 1 calc R U . . .
C123 C 0.1600(3) 0.36446(17) -0.01342(19) 0.0444(14) Uani 1 1 d . U . . .
H12H H 0.194178 0.390386 -0.018282 0.067 Uiso 1 1 calc R U . . .
H12I H 0.119235 0.367071 -0.041122 0.067 Uiso 1 1 calc R U . . .
H12J H 0.142278 0.366365 0.023362 0.067 Uiso 1 1 calc R U . . .
C24A C -0.2397(4) -0.1119(2) 0.1904(3) 0.0269(17) Uani 0.735(11) 1 d . U P A 1
H24A H -0.250757 -0.146188 0.188333 0.032 Uiso 0.735(11) 1 calc R U P A 1
H24B H -0.236034 -0.102361 0.229534 0.032 Uiso 0.735(11) 1 calc R U P A 1
C25A C -0.2988(4) -0.0845(3) 0.1598(3) 0.040(2) Uani 0.735(11) 1 d . U P A 1
H25A H -0.344732 -0.090807 0.175985 0.060 Uiso 0.735(11) 1 calc R U P A 1
H25B H -0.287898 -0.050586 0.162293 0.060 Uiso 0.735(11) 1 calc R U P A 1
H25C H -0.302583 -0.094304 0.121195 0.060 Uiso 0.735(11) 1 calc R U P A 1
C24B C -0.2501(10) -0.0828(7) 0.1577(7) 0.015(5) Uiso 0.265(11) 1 d . . P A 2
H24C H -0.252836 -0.048308 0.164463 0.018 Uiso 0.265(11) 1 calc R U P A 2
H24D H -0.273147 -0.090290 0.120823 0.018 Uiso 0.265(11) 1 calc R U P A 2
C25B C -0.2833(11) -0.1123(6) 0.2038(7) 0.023(6) Uiso 0.265(11) 1 d . . P A 2
H25D H -0.334725 -0.104474 0.204757 0.034 Uiso 0.265(11) 1 calc R U P A 2
H25E H -0.278113 -0.146180 0.196246 0.034 Uiso 0.265(11) 1 calc R U P A 2
H25F H -0.258031 -0.104672 0.239392 0.034 Uiso 0.265(11) 1 calc R U P A 2
C126 C -0.1501(3) -0.13492(16) 0.12156(15) 0.0288(12) Uani 1 1 d . U . . .
H12K H -0.183911 -0.162118 0.120521 0.035 Uiso 1 1 calc R U . . .
H12L H -0.100700 -0.147352 0.130451 0.035 Uiso 1 1 calc R U . . .
C127 C -0.1534(3) -0.11191(17) 0.06513(16) 0.0353(13) Uani 1 1 d . U . . .
H12M H -0.140573 -0.135316 0.037800 0.053 Uiso 1 1 calc R U . . .
H12N H -0.202425 -0.100166 0.055639 0.053 Uiso 1 1 calc R U . . .
H12O H -0.119167 -0.085392 0.065575 0.053 Uiso 1 1 calc R U . . .
K21 K -0.25879(5) 0.12771(4) -0.00256(4) 0.0243(2) Uani 1 1 d . U . . .
N21 N -0.3946(2) 0.15829(14) -0.07180(14) 0.0283(7) Uani 1 1 d . U . . .
N22 N -0.1233(2) 0.09858(15) 0.06622(15) 0.0379(8) Uani 1 1 d . U . . .
O21 O -0.37471(16) 0.06279(11) -0.02278(11) 0.0292(7) Uani 1 1 d . U . . .
O22 O -0.25720(18) 0.04083(12) 0.05591(12) 0.0342(7) Uani 1 1 d . U . . .
O23 O -0.24740(16) 0.15272(11) -0.11475(11) 0.0266(7) Uani 1 1 d . U . . .
O24 O -0.12794(16) 0.11135(12) -0.05301(12) 0.0323(7) Uani 1 1 d . U . . .
O25 O -0.34589(17) 0.20411(12) 0.03189(12) 0.0334(7) Uani 1 1 d . U . . .
O26 O -0.20837(18) 0.18581(12) 0.08761(11) 0.0343(7) Uani 1 1 d . U . . .
C201 C -0.4408(3) 0.11602(18) -0.08509(17) 0.0350(11) Uani 1 1 d . U . . .
H20A H -0.421349 0.098732 -0.116089 0.042 Uiso 1 1 calc R U . . .
H20B H -0.490262 0.126768 -0.097150 0.042 Uiso 1 1 calc R U . . .
C202 C -0.4448(3) 0.08252(18) -0.03714(18) 0.0347(12) Uani 1 1 d . U . . .
H20C H -0.461995 0.099799 -0.005273 0.042 Uiso 1 1 calc R U . . .
H20D H -0.479582 0.056761 -0.047078 0.042 Uiso 1 1 calc R U . . .
C203 C -0.3776(3) 0.02599(19) 0.01747(19) 0.0428(13) Uani 1 1 d . U . . .
H20E H -0.411201 0.000728 0.003585 0.051 Uiso 1 1 calc R U . . .
H20F H -0.395428 0.038989 0.051658 0.051 Uiso 1 1 calc R U . . .
C204 C -0.3029(3) 0.00589(18) 0.02905(19) 0.0387(11) Uani 1 1 d . U . . .
H20G H -0.305018 -0.022489 0.052734 0.046 Uiso 1 1 calc R U . . .
H20H H -0.282945 -0.003750 -0.005811 0.046 Uiso 1 1 calc R U . . .
C205 C -0.1878(3) 0.02124(18) 0.07375(19) 0.0401(12) Uani 1 1 d . U . . .
H20I H -0.163533 0.009273 0.041674 0.048 Uiso 1 1 calc R U . . .
H20J H -0.194040 -0.005615 0.099079 0.048 Uiso 1 1 calc R U . . .
C206 C -0.1418(3) 0.05937(19) 0.10276(19) 0.0458(12) Uani 1 1 d . U . . .
H20K H -0.168144 0.072439 0.133226 0.055 Uiso 1 1 calc R U . . .
H20L H -0.096557 0.044836 0.118962 0.055 Uiso 1 1 calc R U . . .
C207 C -0.3705(2) 0.18037(18) -0.12280(16) 0.0315(11) Uani 1 1 d . U . . .
H20M H -0.351413 0.212423 -0.113834 0.038 Uiso 1 1 calc R U . . .
H20N H -0.412991 0.184088 -0.149496 0.038 Uiso 1 1 calc R U . . .
C208 C -0.3135(2) 0.15247(18) -0.14942(16) 0.0320(12) Uani 1 1 d . U . . .
H20O H -0.330160 0.119427 -0.155585 0.038 Uiso 1 1 calc R U . . .
H20P H -0.304978 0.166594 -0.185521 0.038 Uiso 1 1 calc R U . . .
C209 C -0.1920(3) 0.12699(19) -0.13961(17) 0.0358(12) Uani 1 1 d . U . . .
H20Q H -0.187006 0.139089 -0.177228 0.043 Uiso 1 1 calc R U . . .
H20R H -0.205206 0.093022 -0.142282 0.043 Uiso 1 1 calc R U . . .
C210 C -0.1219(2) 0.13241(18) -0.10607(17) 0.0339(11) Uani 1 1 d . U . . .
H21A H -0.082782 0.116708 -0.124802 0.041 Uiso 1 1 calc R U . . .
H21B H -0.109770 0.166450 -0.101838 0.041 Uiso 1 1 calc R U . . .
C211 C -0.0610(3) 0.11420(19) -0.02024(19) 0.0434(13) Uani 1 1 d . U . . .
H21C H -0.051020 0.147514 -0.009412 0.052 Uiso 1 1 calc R U . . .
H21D H -0.021011 0.102883 -0.041611 0.052 Uiso 1 1 calc R U . . .
C212 C -0.0659(3) 0.0841(2) 0.02997(19) 0.0465(13) Uani 1 1 d . U . . .
H21E H -0.018644 0.085010 0.051652 0.056 Uiso 1 1 calc R U . . .
H21F H -0.074836 0.050907 0.018253 0.056 Uiso 1 1 calc R U . . .
C213 C -0.4366(3) 0.19365(18) -0.04182(19) 0.0383(11) Uani 1 1 d . U . . .
H21G H -0.466868 0.176609 -0.016454 0.046 Uiso 1 1 calc R U . . .
H21H H -0.469459 0.210915 -0.068700 0.046 Uiso 1 1 calc R U . . .
C214 C -0.3901(3) 0.22912(18) -0.00936(18) 0.0387(12) Uani 1 1 d . U . . .
H21I H -0.359136 0.246402 -0.034038 0.046 Uiso 1 1 calc R U . . .
H21J H -0.420954 0.252456 0.008190 0.046 Uiso 1 1 calc R U . . .
C215 C -0.3107(3) 0.23644(19) 0.06999(19) 0.0439(13) Uani 1 1 d . U . . .
H21K H -0.347191 0.255669 0.087613 0.053 Uiso 1 1 calc R U . . .
H21L H -0.279410 0.258188 0.050453 0.053 Uiso 1 1 calc R U . . .
C216 C -0.2655(3) 0.20914(19) 0.11319(18) 0.0424(13) Uani 1 1 d . U . . .
H21M H -0.245175 0.231040 0.142008 0.051 Uiso 1 1 calc R U . . .
H21N H -0.295919 0.185468 0.130651 0.051 Uiso 1 1 calc R U . . .
C217 C -0.1568(3) 0.1656(2) 0.12815(19) 0.0520(15) Uani 1 1 d . U . . .
H21O H -0.181385 0.142908 0.151440 0.062 Uiso 1 1 calc R U . . .
H21P H -0.135155 0.191012 0.152087 0.062 Uiso 1 1 calc R U . . .
C218 C -0.0979(3) 0.14036(19) 0.0992(2) 0.0496(13) Uani 1 1 d . U . . .
H21Q H -0.075616 0.163234 0.074769 0.060 Uiso 1 1 calc R U . . .
H21R H -0.059843 0.129908 0.127212 0.060 Uiso 1 1 calc R U . . .
Cl31 Cl 0.53481(7) -0.01687(5) 0.16295(5) 0.0489(4) Uani 1 1 d . U . . .
Cl32 Cl 0.48193(8) 0.08118(5) 0.11269(5) 0.0531(4) Uani 1 1 d . U . . .
C31S C 0.44655(13) 0.00234(11) 0.16927(12) 0.0279(10) Uani 1 1 d G U . . .
C32S C 0.42275(15) 0.04521(10) 0.14642(11) 0.0308(11) Uani 1 1 d G U . . .
C33S C 0.35203(17) 0.06001(10) 0.15143(12) 0.0450(14) Uani 1 1 d G U . . .
H33S H 0.335766 0.089309 0.135811 0.054 Uiso 1 1 calc R U . . .
C34S C 0.30511(12) 0.03194(12) 0.17927(12) 0.0453(14) Uani 1 1 d G U . . .
H34S H 0.256778 0.042059 0.182691 0.054 Uiso 1 1 calc R U . . .
C35S C 0.32891(16) -0.01093(11) 0.20212(11) 0.0427(13) Uani 1 1 d G U . . .
H35S H 0.296841 -0.030109 0.221153 0.051 Uiso 1 1 calc R U . . .
C36S C 0.39963(18) -0.02573(9) 0.19712(12) 0.0416(13) Uani 1 1 d G U . . .
H36S H 0.415892 -0.055028 0.212735 0.050 Uiso 1 1 calc R U . . .


# start Validation Reply Form
_vrf_PLAT220_HATNA3Mndedtc22CryptK 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.4 Ratio 
RESPONSE: The observed prolate ADP concerns the terminal CH2- CH3 groups
with relative large thermal tangent displacements. 
;
_vrf_PLAT411_HATNA3Mndedtc22CryptK 
;
PROBLEM: Short Inter H...H Contact  H11A     ..H11A     .       1.99 Ang.  
RESPONSE: The relevant C116(H11a)-C117 group has relative large ADP 
and could be splitted with result of solving the short contact problem. 
;
# end Validation Reply Form 
_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
Mn11 N13 2.209(3) . ?
Mn11 N12 2.274(4) . ?
Mn11 S11 2.5550(15) . ?
Mn11 S14 2.5810(14) . ?
Mn11 S13 2.6698(13) . ?
Mn11 S12 2.7779(14) . ?
Mn12 N11 2.276(3) 2 ?
Mn12 N11 2.276(3) . ?
Mn12 S16 2.5820(15) 2 ?
Mn12 S16 2.5821(15) . ?
Mn12 S15 2.6950(14) . ?
Mn12 S15 2.6951(14) 2 ?
S11 C113 1.730(5) . ?
S12 C113 1.709(5) . ?
S13 C114 1.733(4) . ?
S14 C114 1.733(4) . ?
S15 C115 1.723(4) . ?
S16 C115 1.708(4) . ?
N11 C101 1.338(5) . ?
N11 C104 1.401(4) . ?
N12 C102 1.352(4) . ?
N12 C109 1.405(5) . ?
N13 C103 1.353(5) . ?
N13 C110 1.395(5) . ?
N14 C114 1.343(4) . ?
N14 C122 1.475(5) . ?
N14 C120 1.484(5) . ?
N15 C113 1.347(5) . ?
N15 C116 1.483(6) . ?
N15 C118 1.482(6) . ?
N16 C115 1.339(5) . ?
N16 C126 1.472(5) . ?
N16 C24A 1.519(7) . ?
N16 C24B 1.603(18) . ?
C101 C102 1.418(5) . ?
C101 C101 1.479(7) 2 ?
C102 C103 1.450(5) . ?
C103 C103 1.433(7) 2 ?
C104 C105 1.410(5) . ?
C104 C109 1.421(6) . ?
C105 C106 1.390(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.390(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.375(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.413(5) . ?
C108 H108 0.9500 . ?
C110 C111 1.404(5) . ?
C110 C110 1.435(7) 2 ?
C111 C112 1.393(5) . ?
C111 H111 0.9500 . ?
C112 C112 1.402(7) 2 ?
C112 H112 0.9500 . ?
C116 C117 1.516(8) . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C118 C119 1.521(7) . ?
C118 H11F 0.9900 . ?
C118 H11G 0.9900 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 C121 1.504(6) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 C123 1.534(6) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C24A C25A 1.493(11) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C24B C25B 1.56(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C126 C127 1.519(5) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
K21 O22 2.835(3) . ?
K21 O21 2.840(3) . ?
K21 O24 2.837(3) . ?
K21 O26 2.847(3) . ?
K21 O23 2.850(3) . ?
K21 O25 2.856(3) . ?
K21 N22 3.031(4) . ?
K21 N21 3.053(4) . ?
N21 C213 1.490(5) . ?
N21 C201 1.490(6) . ?
N21 C207 1.489(5) . ?
N22 C206 1.477(6) . ?
N22 C218 1.485(6) . ?
N22 C212 1.490(6) . ?
O21 C203 1.433(5) . ?
O21 C202 1.433(5) . ?
O22 C204 1.427(5) . ?
O22 C205 1.439(5) . ?
O23 C209 1.429(5) . ?
O23 C208 1.438(5) . ?
O24 C210 1.437(5) . ?
O24 C211 1.429(5) . ?
O25 C215 1.426(5) . ?
O25 C214 1.436(5) . ?
O26 C216 1.429(5) . ?
O26 C217 1.442(5) . ?
C201 C202 1.510(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.505(6) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.515(6) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.503(6) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.492(6) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.499(6) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.508(6) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.509(6) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.520(7) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
Cl31 C31S 1.742(2) . ?
Cl32 C32S 1.745(2) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9500 . ?
C36S H36S 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
N13 Mn11 N12 73.87(12) . . ?
N13 Mn11 S11 127.80(9) . . ?
N12 Mn11 S11 84.26(10) . . ?
N13 Mn11 S14 118.54(10) . . ?
N12 Mn11 S14 156.17(8) . . ?
S11 Mn11 S14 100.37(5) . . ?
N13 Mn11 S13 111.07(9) . . ?
N12 Mn11 S13 88.31(8) . . ?
S11 Mn11 S13 115.06(4) . . ?
S14 Mn11 S13 68.47(4) . . ?
N13 Mn11 S12 83.45(9) . . ?
N12 Mn11 S12 120.16(9) . . ?
S11 Mn11 S12 67.57(4) . . ?
S14 Mn11 S12 82.74(4) . . ?
S13 Mn11 S12 151.18(4) . . ?
N11 Mn12 N11 73.12(16) 2 . ?
N11 Mn12 S16 102.37(9) 2 2 ?
N11 Mn12 S16 144.96(9) . 2 ?
N11 Mn12 S16 144.96(9) 2 . ?
N11 Mn12 S16 102.37(9) . . ?
S16 Mn12 S16 99.96(9) 2 . ?
N11 Mn12 S15 83.35(9) 2 . ?
N11 Mn12 S15 116.53(9) . . ?
S16 Mn12 S15 96.87(5) 2 . ?
S16 Mn12 S15 67.38(4) . . ?
N11 Mn12 S15 116.54(9) 2 2 ?
N11 Mn12 S15 83.35(9) . 2 ?
S16 Mn12 S15 67.38(4) 2 2 ?
S16 Mn12 S15 96.87(5) . 2 ?
S15 Mn12 S15 156.22(7) . 2 ?
C113 S11 Mn11 89.55(15) . . ?
C113 S12 Mn11 82.84(16) . . ?
C114 S13 Mn11 85.21(14) . . ?
C114 S14 Mn11 88.03(14) . . ?
C115 S15 Mn12 85.48(15) . . ?
C115 S16 Mn12 89.45(15) . . ?
C101 N11 C104 115.6(3) . . ?
C101 N11 Mn12 116.0(2) . . ?
C104 N11 Mn12 128.2(3) . . ?
C102 N12 C109 115.9(3) . . ?
C102 N12 Mn11 113.5(3) . . ?
C109 N12 Mn11 129.5(2) . . ?
C103 N13 C110 116.8(3) . . ?
C103 N13 Mn11 114.6(3) . . ?
C110 N13 Mn11 127.4(3) . . ?
C114 N14 C122 121.6(4) . . ?
C114 N14 C120 121.9(4) . . ?
C122 N14 C120 116.5(3) . . ?
C113 N15 C116 120.7(5) . . ?
C113 N15 C118 123.0(4) . . ?
C116 N15 C118 116.2(4) . . ?
C115 N16 C126 122.6(4) . . ?
C115 N16 C24A 120.4(4) . . ?
C126 N16 C24A 115.7(4) . . ?
C115 N16 C24B 115.0(7) . . ?
C126 N16 C24B 113.4(7) . . ?
N11 C101 C102 123.8(3) . . ?
N11 C101 C101 117.3(2) . 2 ?
C102 C101 C101 118.9(2) . 2 ?
N12 C102 C101 122.1(4) . . ?
N12 C102 C103 116.3(4) . . ?
C101 C102 C103 121.6(3) . . ?
N13 C103 C103 122.2(2) . 2 ?
N13 C103 C102 118.5(3) . . ?
C103 C103 C102 119.3(2) 2 . ?
N11 C104 C105 120.0(4) . . ?
N11 C104 C109 121.4(4) . . ?
C105 C104 C109 118.5(3) . . ?
C106 C105 C104 120.8(4) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 119.8(4) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 H106 120.1 . . ?
C108 C107 C106 121.2(4) . . ?
C108 C107 H107 119.4 . . ?
C106 C107 H107 119.4 . . ?
C107 C108 C109 120.1(4) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
N12 C109 C108 119.1(4) . . ?
N12 C109 C104 121.3(3) . . ?
C108 C109 C104 119.6(4) . . ?
N13 C110 C111 120.2(3) . . ?
N13 C110 C110 121.0(2) . 2 ?
C111 C110 C110 118.8(2) . 2 ?
C112 C111 C110 121.2(4) . . ?
C112 C111 H111 119.4 . . ?
C110 C111 H111 119.4 . . ?
C111 C112 C112 119.9(2) . 2 ?
C111 C112 H112 120.1 . . ?
C112 C112 H112 120.1 2 . ?
N15 C113 S12 120.5(4) . . ?
N15 C113 S11 119.9(4) . . ?
S12 C113 S11 119.5(3) . . ?
N14 C114 S14 120.6(3) . . ?
N14 C114 S13 122.4(3) . . ?
S14 C114 S13 117.0(2) . . ?
N16 C115 S16 119.9(3) . . ?
N16 C115 S15 122.9(3) . . ?
S16 C115 S15 117.2(3) . . ?
N15 C116 C117 111.0(5) . . ?
N15 C116 H11A 109.4 . . ?
C117 C116 H11A 109.4 . . ?
N15 C116 H11B 109.4 . . ?
C117 C116 H11B 109.4 . . ?
H11A C116 H11B 108.0 . . ?
C116 C117 H11C 109.5 . . ?
C116 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
N15 C118 C119 111.7(4) . . ?
N15 C118 H11F 109.3 . . ?
C119 C118 H11F 109.3 . . ?
N15 C118 H11G 109.3 . . ?
C119 C118 H11G 109.3 . . ?
H11F C118 H11G 107.9 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
N14 C120 C121 113.6(4) . . ?
N14 C120 H12A 108.8 . . ?
C121 C120 H12A 108.8 . . ?
N14 C120 H12B 108.8 . . ?
C121 C120 H12B 108.8 . . ?
H12A C120 H12B 107.7 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N14 C122 C123 112.9(4) . . ?
N14 C122 H12F 109.0 . . ?
C123 C122 H12F 109.0 . . ?
N14 C122 H12G 109.0 . . ?
C123 C122 H12G 109.0 . . ?
H12F C122 H12G 107.8 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C25A C24A N16 109.4(6) . . ?
C25A C24A H24A 109.8 . . ?
N16 C24A H24A 109.8 . . ?
C25A C24A H24B 109.8 . . ?
N16 C24A H24B 109.8 . . ?
H24A C24A H24B 108.2 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C25B C24B N16 98.9(13) . . ?
C25B C24B H24C 112.0 . . ?
N16 C24B H24C 112.0 . . ?
C25B C24B H24D 112.0 . . ?
N16 C24B H24D 112.0 . . ?
H24C C24B H24D 109.7 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N16 C126 C127 113.1(4) . . ?
N16 C126 H12K 109.0 . . ?
C127 C126 H12K 109.0 . . ?
N16 C126 H12L 109.0 . . ?
C127 C126 H12L 109.0 . . ?
H12K C126 H12L 107.8 . . ?
C126 C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C126 C127 H12O 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
O22 K21 O21 60.64(9) . . ?
O22 K21 O24 95.74(10) . . ?
O21 K21 O24 118.70(9) . . ?
O22 K21 O26 96.77(9) . . ?
O21 K21 O26 135.02(9) . . ?
O24 K21 O26 100.73(10) . . ?
O22 K21 O23 134.33(9) . . ?
O21 K21 O23 95.80(9) . . ?
O24 K21 O23 59.85(9) . . ?
O26 K21 O23 123.84(10) . . ?
O22 K21 O25 119.30(9) . . ?
O21 K21 O25 95.78(10) . . ?
O24 K21 O25 140.37(10) . . ?
O26 K21 O25 59.92(10) . . ?
O23 K21 O25 100.32(9) . . ?
O22 K21 N22 60.61(11) . . ?
O21 K21 N22 120.50(11) . . ?
O24 K21 N22 59.72(10) . . ?
O26 K21 N22 61.05(10) . . ?
O23 K21 N22 118.85(10) . . ?
O25 K21 N22 120.34(10) . . ?
O22 K21 N21 120.04(10) . . ?
O21 K21 N21 60.18(10) . . ?
O24 K21 N21 120.19(9) . . ?
O26 K21 N21 118.44(10) . . ?
O23 K21 N21 60.95(9) . . ?
O25 K21 N21 59.23(10) . . ?
N22 K21 N21 179.31(12) . . ?
C213 N21 C201 109.3(4) . . ?
C213 N21 C207 109.3(4) . . ?
C201 N21 C207 110.8(3) . . ?
C213 N21 K21 110.9(3) . . ?
C201 N21 K21 109.4(3) . . ?
C207 N21 K21 107.2(3) . . ?
C206 N22 C218 110.2(4) . . ?
C206 N22 C212 111.2(4) . . ?
C218 N22 C212 109.1(4) . . ?
C206 N22 K21 108.5(3) . . ?
C218 N22 K21 107.6(3) . . ?
C212 N22 K21 110.2(3) . . ?
C203 O21 C202 111.7(3) . . ?
C203 O21 K21 114.4(3) . . ?
C202 O21 K21 117.0(3) . . ?
C204 O22 C205 111.2(4) . . ?
C204 O22 K21 112.5(3) . . ?
C205 O22 K21 117.4(3) . . ?
C209 O23 C208 110.9(3) . . ?
C209 O23 K21 112.8(2) . . ?
C208 O23 K21 116.4(2) . . ?
C210 O24 C211 111.1(3) . . ?
C210 O24 K21 116.7(2) . . ?
C211 O24 K21 118.9(3) . . ?
C215 O25 C214 110.7(4) . . ?
C215 O25 K21 115.6(3) . . ?
C214 O25 K21 118.1(2) . . ?
C216 O26 C217 111.0(3) . . ?
C216 O26 K21 113.0(3) . . ?
C217 O26 K21 117.8(3) . . ?
N21 C201 C202 113.1(4) . . ?
N21 C201 H20A 109.0 . . ?
C202 C201 H20A 109.0 . . ?
N21 C201 H20B 109.0 . . ?
C202 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
O21 C202 C201 109.7(4) . . ?
O21 C202 H20C 109.7 . . ?
C201 C202 H20C 109.7 . . ?
O21 C202 H20D 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
O21 C203 C204 108.8(4) . . ?
O21 C203 H20E 109.9 . . ?
C204 C203 H20E 109.9 . . ?
O21 C203 H20F 109.9 . . ?
C204 C203 H20F 109.9 . . ?
H20E C203 H20F 108.3 . . ?
O22 C204 C203 109.5(4) . . ?
O22 C204 H20G 109.8 . . ?
C203 C204 H20G 109.8 . . ?
O22 C204 H20H 109.8 . . ?
C203 C204 H20H 109.8 . . ?
H20G C204 H20H 108.2 . . ?
O22 C205 C206 109.2(4) . . ?
O22 C205 H20I 109.8 . . ?
C206 C205 H20I 109.8 . . ?
O22 C205 H20J 109.8 . . ?
C206 C205 H20J 109.8 . . ?
H20I C205 H20J 108.3 . . ?
N22 C206 C205 113.4(4) . . ?
N22 C206 H20K 108.9 . . ?
C205 C206 H20K 108.9 . . ?
N22 C206 H20L 108.9 . . ?
C205 C206 H20L 108.9 . . ?
H20K C206 H20L 107.7 . . ?
N21 C207 C208 113.9(4) . . ?
N21 C207 H20M 108.8 . . ?
C208 C207 H20M 108.8 . . ?
N21 C207 H20N 108.8 . . ?
C208 C207 H20N 108.8 . . ?
H20M C207 H20N 107.7 . . ?
O23 C208 C207 109.8(4) . . ?
O23 C208 H20O 109.7 . . ?
C207 C208 H20O 109.7 . . ?
O23 C208 H20P 109.7 . . ?
C207 C208 H20P 109.7 . . ?
H20O C208 H20P 108.2 . . ?
O23 C209 C210 109.8(4) . . ?
O23 C209 H20Q 109.7 . . ?
C210 C209 H20Q 109.7 . . ?
O23 C209 H20R 109.7 . . ?
C210 C209 H20R 109.7 . . ?
H20Q C209 H20R 108.2 . . ?
O24 C210 C209 109.3(4) . . ?
O24 C210 H21A 109.8 . . ?
C209 C210 H21A 109.8 . . ?
O24 C210 H21B 109.8 . . ?
C209 C210 H21B 109.8 . . ?
H21A C210 H21B 108.3 . . ?
O24 C211 C212 108.9(4) . . ?
O24 C211 H21C 109.9 . . ?
C212 C211 H21C 109.9 . . ?
O24 C211 H21D 109.9 . . ?
C212 C211 H21D 109.9 . . ?
H21C C211 H21D 108.3 . . ?
C211 C212 N22 114.8(4) . . ?
C211 C212 H21E 108.6 . . ?
N22 C212 H21E 108.6 . . ?
C211 C212 H21F 108.6 . . ?
N22 C212 H21F 108.6 . . ?
H21E C212 H21F 107.6 . . ?
N21 C213 C214 113.8(4) . . ?
N21 C213 H21G 108.8 . . ?
C214 C213 H21G 108.8 . . ?
N21 C213 H21H 108.8 . . ?
C214 C213 H21H 108.8 . . ?
H21G C213 H21H 107.7 . . ?
O25 C214 C213 108.5(4) . . ?
O25 C214 H21I 110.0 . . ?
C213 C214 H21I 110.0 . . ?
O25 C214 H21J 110.0 . . ?
C213 C214 H21J 110.0 . . ?
H21I C214 H21J 108.4 . . ?
O25 C215 C216 109.5(4) . . ?
O25 C215 H21K 109.8 . . ?
C216 C215 H21K 109.8 . . ?
O25 C215 H21L 109.8 . . ?
C216 C215 H21L 109.8 . . ?
H21K C215 H21L 108.2 . . ?
O26 C216 C215 108.7(3) . . ?
O26 C216 H21M 109.9 . . ?
C215 C216 H21M 109.9 . . ?
O26 C216 H21N 109.9 . . ?
C215 C216 H21N 109.9 . . ?
H21M C216 H21N 108.3 . . ?
O26 C217 C218 109.3(4) . . ?
O26 C217 H21O 109.8 . . ?
C218 C217 H21O 109.8 . . ?
O26 C217 H21P 109.8 . . ?
C218 C217 H21P 109.8 . . ?
H21O C217 H21P 108.3 . . ?
N22 C218 C217 114.5(5) . . ?
N22 C218 H21Q 108.6 . . ?
C217 C218 H21Q 108.6 . . ?
N22 C218 H21R 108.6 . . ?
C217 C218 H21R 108.6 . . ?
H21Q C218 H21R 107.6 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl31 120.5(2) . . ?
C36S C31S Cl31 119.5(2) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl32 119.8(2) . . ?
C31S C32S Cl32 120.2(2) . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C31S C36S H36S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C104 N11 C101 C102 0.5(6) . . . . ?
Mn12 N11 C101 C102 175.1(3) . . . . ?
C104 N11 C101 C101 -179.2(4) . . . 2 ?
Mn12 N11 C101 C101 -4.6(6) . . . 2 ?
C109 N12 C102 C101 1.2(6) . . . . ?
Mn11 N12 C102 C101 -167.8(3) . . . . ?
C109 N12 C102 C103 -176.6(4) . . . . ?
Mn11 N12 C102 C103 14.3(5) . . . . ?
N11 C101 C102 N12 -1.9(7) . . . . ?
C101 C101 C102 N12 177.8(4) 2 . . . ?
N11 C101 C102 C103 175.8(4) . . . . ?
C101 C101 C102 C103 -4.5(7) 2 . . . ?
C110 N13 C103 C103 -0.4(7) . . . 2 ?
Mn11 N13 C103 C103 168.3(4) . . . 2 ?
C110 N13 C103 C102 178.9(4) . . . . ?
Mn11 N13 C103 C102 -12.5(5) . . . . ?
N12 C102 C103 N13 -1.6(6) . . . . ?
C101 C102 C103 N13 -179.5(4) . . . . ?
N12 C102 C103 C103 177.7(4) . . . 2 ?
C101 C102 C103 C103 -0.2(7) . . . 2 ?
C101 N11 C104 C105 -179.0(4) . . . . ?
Mn12 N11 C104 C105 7.2(6) . . . . ?
C101 N11 C104 C109 1.4(6) . . . . ?
Mn12 N11 C104 C109 -172.5(3) . . . . ?
N11 C104 C105 C106 -179.6(4) . . . . ?
C109 C104 C105 C106 0.0(7) . . . . ?
C104 C105 C106 C107 -0.1(7) . . . . ?
C105 C106 C107 C108 0.1(8) . . . . ?
C106 C107 C108 C109 0.0(7) . . . . ?
C102 N12 C109 C108 178.9(4) . . . . ?
Mn11 N12 C109 C108 -14.2(6) . . . . ?
C102 N12 C109 C104 0.6(6) . . . . ?
Mn11 N12 C109 C104 167.6(3) . . . . ?
C107 C108 C109 N12 -178.4(4) . . . . ?
C107 C108 C109 C104 -0.1(7) . . . . ?
N11 C104 C109 N12 -2.0(6) . . . . ?
C105 C104 C109 N12 178.3(4) . . . . ?
N11 C104 C109 C108 179.7(4) . . . . ?
C105 C104 C109 C108 0.1(6) . . . . ?
C103 N13 C110 C111 178.1(4) . . . . ?
Mn11 N13 C110 C111 11.2(6) . . . . ?
C103 N13 C110 C110 -1.0(7) . . . 2 ?
Mn11 N13 C110 C110 -168.0(4) . . . 2 ?
N13 C110 C111 C112 178.1(4) . . . . ?
C110 C110 C111 C112 -2.8(8) 2 . . . ?
C110 C111 C112 C112 1.3(8) . . . 2 ?
C116 N15 C113 S12 175.4(4) . . . . ?
C118 N15 C113 S12 -7.2(6) . . . . ?
C116 N15 C113 S11 -3.9(6) . . . . ?
C118 N15 C113 S11 173.5(3) . . . . ?
Mn11 S12 C113 N15 174.1(4) . . . . ?
Mn11 S12 C113 S11 -6.6(2) . . . . ?
Mn11 S11 C113 N15 -173.6(4) . . . . ?
Mn11 S11 C113 S12 7.2(2) . . . . ?
C122 N14 C114 S14 -0.4(6) . . . . ?
C120 N14 C114 S14 176.3(3) . . . . ?
C122 N14 C114 S13 -178.5(3) . . . . ?
C120 N14 C114 S13 -1.8(6) . . . . ?
Mn11 S14 C114 N14 -167.1(3) . . . . ?
Mn11 S14 C114 S13 11.1(2) . . . . ?
Mn11 S13 C114 N14 167.5(4) . . . . ?
Mn11 S13 C114 S14 -10.7(2) . . . . ?
C126 N16 C115 S16 -2.2(6) . . . . ?
C24A N16 C115 S16 164.3(4) . . . . ?
C24B N16 C115 S16 -147.0(7) . . . . ?
C126 N16 C115 S15 178.4(3) . . . . ?
C24A N16 C115 S15 -15.1(7) . . . . ?
C24B N16 C115 S15 33.5(8) . . . . ?
Mn12 S16 C115 N16 -172.7(4) . . . . ?
Mn12 S16 C115 S15 6.8(2) . . . . ?
Mn12 S15 C115 N16 172.9(4) . . . . ?
Mn12 S15 C115 S16 -6.5(2) . . . . ?
C113 N15 C116 C117 -93.9(6) . . . . ?
C118 N15 C116 C117 88.6(6) . . . . ?
C113 N15 C118 C119 -83.0(6) . . . . ?
C116 N15 C118 C119 94.5(5) . . . . ?
C114 N14 C120 C121 99.4(5) . . . . ?
C122 N14 C120 C121 -83.7(5) . . . . ?
C114 N14 C122 C123 -81.2(5) . . . . ?
C120 N14 C122 C123 101.9(4) . . . . ?
C115 N16 C24A C25A 101.3(6) . . . . ?
C126 N16 C24A C25A -91.3(6) . . . . ?
C115 N16 C24B C25B -105.7(10) . . . . ?
C126 N16 C24B C25B 106.2(10) . . . . ?
C115 N16 C126 C127 -82.2(6) . . . . ?
C24A N16 C126 C127 110.8(5) . . . . ?
C24B N16 C126 C127 63.2(8) . . . . ?
C213 N21 C201 C202 -80.2(5) . . . . ?
C207 N21 C201 C202 159.4(4) . . . . ?
K21 N21 C201 C202 41.4(4) . . . . ?
C203 O21 C202 C201 -172.1(4) . . . . ?
K21 O21 C202 C201 53.3(4) . . . . ?
N21 C201 C202 O21 -64.6(5) . . . . ?
C202 O21 C203 C204 178.1(4) . . . . ?
K21 O21 C203 C204 -46.1(4) . . . . ?
C205 O22 C204 C203 172.9(4) . . . . ?
K21 O22 C204 C203 -53.1(4) . . . . ?
O21 C203 C204 O22 67.4(5) . . . . ?
C204 O22 C205 C206 -179.1(4) . . . . ?
K21 O22 C205 C206 49.4(4) . . . . ?
C218 N22 C206 C205 163.3(4) . . . . ?
C212 N22 C206 C205 -75.6(5) . . . . ?
K21 N22 C206 C205 45.7(5) . . . . ?
O22 C205 C206 N22 -65.6(5) . . . . ?
C213 N21 C207 C208 166.3(4) . . . . ?
C201 N21 C207 C208 -73.3(5) . . . . ?
K21 N21 C207 C208 46.0(4) . . . . ?
C209 O23 C208 C207 -179.1(4) . . . . ?
K21 O23 C208 C207 50.1(5) . . . . ?
N21 C207 C208 O23 -67.2(5) . . . . ?
C208 O23 C209 C210 173.5(4) . . . . ?
K21 O23 C209 C210 -53.9(4) . . . . ?
C211 O24 C210 C209 177.8(4) . . . . ?
K21 O24 C210 C209 -41.5(4) . . . . ?
O23 C209 C210 O24 63.9(5) . . . . ?
C210 O24 C211 C212 -169.5(4) . . . . ?
K21 O24 C211 C212 50.8(5) . . . . ?
O24 C211 C212 N22 -60.9(6) . . . . ?
C206 N22 C212 C211 160.3(4) . . . . ?
C218 N22 C212 C211 -78.0(5) . . . . ?
K21 N22 C212 C211 39.9(5) . . . . ?
C201 N21 C213 C214 159.7(4) . . . . ?
C207 N21 C213 C214 -78.9(5) . . . . ?
K21 N21 C213 C214 39.0(4) . . . . ?
C215 O25 C214 C213 -169.4(4) . . . . ?
K21 O25 C214 C213 54.1(4) . . . . ?
N21 C213 C214 O25 -62.2(5) . . . . ?
C214 O25 C215 C216 179.2(4) . . . . ?
K21 O25 C215 C216 -43.1(4) . . . . ?
C217 O26 C216 C215 170.5(4) . . . . ?
K21 O26 C216 C215 -54.5(4) . . . . ?
O25 C215 C216 O26 65.7(5) . . . . ?
C216 O26 C217 C218 178.8(4) . . . . ?
K21 O26 C217 C218 46.3(5) . . . . ?
C206 N22 C218 C217 -71.0(5) . . . . ?
C212 N22 C218 C217 166.7(4) . . . . ?
K21 N22 C218 C217 47.2(5) . . . . ?
O26 C217 C218 N22 -65.0(6) . . . . ?
C36S C31S C32S C33S 0.0 . . . . ?
Cl31 C31S C32S C33S 179.6(2) . . . . ?
C36S C31S C32S Cl32 178.6(2) . . . . ?
Cl31 C31S C32S Cl32 -1.8(2) . . . . ?
C31S C32S C33S C34S 0.0 . . . . ?
Cl32 C32S C33S C34S -178.6(2) . . . . ?
C32S C33S C34S C35S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C34S C35S C36S C31S 0.0 . . . . ?
C32S C31S C36S C35S 0.0 . . . . ?
Cl31 C31S C36S C35S -179.6(2) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_HATNA3MnI23CryptK
_database_code_depnum_ccdc_archive 'CCDC 2297645'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_HATNA3MnI23CryptK   
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From I6              3.54 eA-3
RESPONSE: There is essential disorder in the solvent DCB as well as Cryptand parts of the structure. That results in some extent of disorder MnI2 groups, the structure model with the non disordered groups along with heavy atom (Iodine) effect leads to relatively high residual density 
;
_vrf_PLAT910_HATNA3MnI23CryptK   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Diffraction spots near direct beam were not included into integration
;
_vrf_PLAT971_HATNA3MnI23CryptK_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From I4              3.30 eA-3
RESPONSE: There is essential disorder in the solvent DCB as well as Cryptand parts of the structure. That results in some extent of disorder MnI2 groups, the structure model with the non disordered groups along with heavy atom (Iodine) effect leads to relatively high residual density 
;
_vrf_PLAT972_HATNA3MnI23CryptK   
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From I4             -3.23 eA-3
RESPONSE: There is essential disorder in the solvent DCB as well as Cryptand parts of the structure. That results in some extent of disorder MnI2 groups, the structure model with the non disordered groups along with heavy atom (Iodine) effect leads to relatively high residual density 
;
# Added during the CSD deposition process: Tuesday 26 September 2023 04:10 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H48 Mn3 N6 I6, 3(C18 H36 N2 K O6), 5(C6 H4 Cl2)'
_chemical_formula_sum            'C108 H140 Cl10 I6 K3 Mn3 N12 O18'
_chemical_formula_weight         3292.33

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'
K K 0.2009 0.2494 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8553(2)
_cell_length_b                   19.0211(3)
_cell_length_c                   27.1938(5)
_cell_angle_alpha                78.617(1)
_cell_angle_beta                 89.964(1)
_cell_angle_gamma                70.368(2)
_cell_volume                     6600.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    41401
_cell_measurement_theta_min      2.5000
_cell_measurement_theta_max      29.8030

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    2.046
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_T_min  0.62074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            99123
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33961
_reflns_number_gt                25649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0339P)²+38.8573P]
 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         33961
_refine_ls_number_parameters     1612
_refine_ls_number_restraints     3001
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.47781(2) -0.52126(2) 0.35037(2) 0.03283(8) Uani 1 1 d . U . . .
I2 I 0.16306(2) -0.54591(2) 0.37533(2) 0.03594(8) Uani 1 1 d . U . . .
I3 I 0.23503(2) 0.00480(2) 0.27575(2) 0.03492(8) Uani 1 1 d . U . . .
I4 I -0.08520(3) 0.01404(2) 0.29470(2) 0.05143(12) Uani 1 1 d . U . . .
I5 I 0.31432(4) -0.28836(3) 0.01389(2) 0.05818(12) Uani 1 1 d . U . . .
I6 I -0.00656(4) -0.27572(4) 0.03349(2) 0.08814(19) Uani 1 1 d . U . . .
Mn1 Mn 0.27401(5) -0.46650(4) 0.32782(3) 0.02576(14) Uani 1 1 d . U . . .
Mn2 Mn 0.09998(5) -0.06656(4) 0.26978(3) 0.02864(15) Uani 1 1 d . U . . .
Mn3 Mn 0.16452(6) -0.27069(4) 0.07608(3) 0.03371(17) Uani 1 1 d . U . . .
N11 N 0.2411(3) -0.4260(2) 0.24961(14) 0.0247(7) Uani 1 1 d . U . . .
N12 N 0.2151(3) -0.3477(2) 0.32412(14) 0.0245(7) Uani 1 1 d . U . . .
N13 N 0.1476(3) -0.1845(2) 0.30061(15) 0.0256(7) Uani 1 1 d . U . . .
N14 N 0.1090(3) -0.1091(2) 0.20340(15) 0.0283(7) Uani 1 1 d . U . . .
N15 N 0.1469(3) -0.1929(2) 0.12435(15) 0.0315(8) Uani 1 1 d . U . . .
N16 N 0.2020(3) -0.3459(2) 0.14705(14) 0.0264(7) Uani 1 1 d . U . . .
C101 C 0.2112(3) -0.3484(2) 0.23633(17) 0.0222(8) Uani 1 1 d . U . . .
C102 C 0.1975(3) -0.3073(2) 0.27590(17) 0.0236(8) Uani 1 1 d . U . . .
C103 C 0.1632(3) -0.2266(2) 0.26402(17) 0.0232(8) Uani 1 1 d . U . . .
C104 C 0.1438(3) -0.1870(2) 0.21268(18) 0.0255(8) Uani 1 1 d . U . . .
C105 C 0.1604(3) -0.2275(2) 0.17374(18) 0.0258(8) Uani 1 1 d . U . . .
C106 C 0.1922(3) -0.3094(2) 0.18560(17) 0.0243(8) Uani 1 1 d . U . . .
C107 C 0.2299(3) -0.4246(3) 0.15956(18) 0.0262(8) Uani 1 1 d . U . . .
C108 C 0.2382(4) -0.4659(3) 0.12181(19) 0.0310(10) Uani 1 1 d . U . . .
H108 H 0.2238 -0.4397 0.0877 0.037 Uiso 1 1 calc R U . . .
C109 C 0.2671(4) -0.5446(3) 0.1334(2) 0.0347(10) Uani 1 1 d . U . . .
H109 H 0.2730 -0.5720 0.1072 0.042 Uiso 1 1 calc R U . . .
C110 C 0.2873(4) -0.5835(3) 0.1832(2) 0.0357(11) Uani 1 1 d . U . . .
H110 H 0.3080 -0.6376 0.1910 0.043 Uiso 1 1 calc R U . . .
C111 C 0.2776(4) -0.5439(3) 0.22139(19) 0.0315(10) Uani 1 1 d . U . . .
H111 H 0.2901 -0.5709 0.2554 0.038 Uiso 1 1 calc R U . . .
C112 C 0.2496(3) -0.4641(2) 0.21054(18) 0.0263(8) Uani 1 1 d . U . . .
C113 C 0.1976(3) -0.3061(3) 0.36154(18) 0.0265(8) Uani 1 1 d . U . . .
C114 C 0.2112(3) -0.3447(3) 0.41231(18) 0.0310(9) Uani 1 1 d . U . . .
H114 H 0.2317 -0.3988 0.4203 0.037 Uiso 1 1 calc R U . . .
C115 C 0.1950(4) -0.3047(3) 0.4504(2) 0.0390(11) Uani 1 1 d . U . . .
H115 H 0.2051 -0.3314 0.4845 0.047 Uiso 1 1 calc R U . . .
C116 C 0.1640(4) -0.2253(3) 0.4393(2) 0.0398(11) Uani 1 1 d . U . . .
H116 H 0.1529 -0.1981 0.4657 0.048 Uiso 1 1 calc R U . . .
C117 C 0.1493(4) -0.1859(3) 0.3894(2) 0.0346(10) Uani 1 1 d . U . . .
H117 H 0.1284 -0.1318 0.3821 0.042 Uiso 1 1 calc R U . . .
C118 C 0.1648(3) -0.2251(3) 0.34992(18) 0.0275(8) Uani 1 1 d . U . . .
C119 C 0.0953(4) -0.0723(3) 0.15312(19) 0.0305(9) Uani 1 1 d . U . . .
C120 C 0.0597(4) 0.0079(3) 0.1404(2) 0.0397(11) Uani 1 1 d . U . . .
H120 H 0.0437 0.0362 0.1662 0.048 Uiso 1 1 calc R U . . .
C121 C 0.0477(5) 0.0459(3) 0.0908(2) 0.0481(14) Uani 1 1 d . U . . .
H121 H 0.0218 0.1001 0.0827 0.058 Uiso 1 1 calc R U . . .
C122 C 0.0730(5) 0.0056(3) 0.0529(2) 0.0502(14) Uani 1 1 d . U . . .
H122 H 0.0666 0.0324 0.0190 0.060 Uiso 1 1 calc R U . . .
C123 C 0.1076(5) -0.0733(3) 0.0637(2) 0.0433(13) Uani 1 1 d . U . . .
H123 H 0.1254 -0.1005 0.0373 0.052 Uiso 1 1 calc R U . . .
C124 C 0.1164(4) -0.1135(3) 0.11417(19) 0.0330(10) Uani 1 1 d . U . . .
K2 K 0.80323(7) 0.38955(5) 0.14886(4) 0.0267(2) Uani 1 1 d . U . . .
N21 N 1.0268(4) 0.3251(3) 0.1844(3) 0.0726(13) Uani 1 1 d . U . . .
N22 N 0.5793(4) 0.4581(3) 0.1153(3) 0.0683(13) Uani 1 1 d . U . . .
O21 O 0.8936(4) 0.2326(2) 0.1858(2) 0.0674(13) Uani 1 1 d . U . . .
O22 O 0.6948(3) 0.2966(2) 0.13661(16) 0.0467(9) Uani 1 1 d . U . . .
O23 O 0.8728(3) 0.4280(2) 0.23585(14) 0.0489(9) Uani 1 1 d . U . . .
O24 O 0.6615(4) 0.4611(3) 0.2125(2) 0.0699(13) Uani 1 1 d . U . . .
O25 O 0.9471(4) 0.4086(3) 0.0830(2) 0.0710(12) Uani 1 1 d . U . . .
O26 O 0.7386(5) 0.4939(3) 0.05437(16) 0.0699(12) Uani 1 1 d . U . . .
C201 C 1.0498(6) 0.2450(4) 0.2119(4) 0.094(2) Uani 1 1 d . U . . .
H20A H 1.0253 0.2454 0.2461 0.113 Uiso 1 1 calc R U . . .
H20B H 1.1252 0.2189 0.2155 0.113 Uiso 1 1 calc R U . . .
C202 C 1.0017(6) 0.2002(4) 0.1867(3) 0.075(2) Uani 1 1 d . U . . .
H20C H 1.0232 0.2011 0.1519 0.090 Uiso 1 1 calc R U . . .
H20D H 1.0249 0.1464 0.2052 0.090 Uiso 1 1 calc R U . . .
C203 C 0.8457(6) 0.1901(4) 0.1624(4) 0.085(3) Uani 1 1 d . U . . .
H20E H 0.8722 0.1356 0.1795 0.102 Uiso 1 1 calc R U . . .
H20F H 0.8618 0.1938 0.1267 0.102 Uiso 1 1 calc R U . . .
C205 C 0.5862(5) 0.3248(4) 0.1306(3) 0.0604(15) Uani 1 1 d . U . . .
H20G H 0.5574 0.3293 0.1636 0.073 Uiso 1 1 calc R U . . .
H20H H 0.5616 0.2890 0.1167 0.073 Uiso 1 1 calc R U . . .
C204 C 0.7325(7) 0.2219(4) 0.1658(4) 0.088(3) Uani 1 1 d . U . . .
H20I H 0.6991 0.1896 0.1533 0.106 Uiso 1 1 calc R U . . .
H20J H 0.7168 0.2224 0.2013 0.106 Uiso 1 1 calc R U . . .
C206 C 0.5516(5) 0.4004(4) 0.0961(3) 0.0692(19) Uani 1 1 d . U . . .
H20K H 0.5821 0.3952 0.0635 0.083 Uiso 1 1 calc R U . . .
H20L H 0.4760 0.4180 0.0899 0.083 Uiso 1 1 calc R U . . .
C207 C 1.0471(6) 0.3714(5) 0.2173(4) 0.098(3) Uani 1 1 d . U . . .
H20M H 1.0431 0.4215 0.1966 0.117 Uiso 1 1 calc R U . . .
H20N H 1.1180 0.3460 0.2330 0.117 Uiso 1 1 calc R U . . .
C208 C 0.9756(7) 0.3842(4) 0.2573(3) 0.091(2) Uani 1 1 d . U . . .
H20O H 0.9770 0.3345 0.2776 0.109 Uiso 1 1 calc R U . . .
H20P H 0.9974 0.4119 0.2799 0.109 Uiso 1 1 calc R U . . .
C209 C 0.8011(8) 0.4292(5) 0.2722(2) 0.0771(18) Uani 1 1 d . U . . .
H20Q H 0.8243 0.4425 0.3024 0.092 Uiso 1 1 calc R U . . .
H20R H 0.7945 0.3782 0.2822 0.092 Uiso 1 1 calc R U . . .
C210 C 0.7023(6) 0.4857(5) 0.2512(3) 0.0723(18) Uani 1 1 d . U . . .
H21A H 0.6538 0.4930 0.2781 0.087 Uiso 1 1 calc R U . . .
H21B H 0.7110 0.5352 0.2374 0.087 Uiso 1 1 calc R U . . .
C211 C 0.5671(5) 0.5151(6) 0.1914(4) 0.101(3) Uani 1 1 d . U . . .
H21C H 0.5778 0.5606 0.1708 0.121 Uiso 1 1 calc R U . . .
H21D H 0.5219 0.5313 0.2183 0.121 Uiso 1 1 calc R U . . .
C212 C 0.5184(5) 0.4785(6) 0.1589(5) 0.107(3) Uani 1 1 d . U . . .
H21E H 0.5113 0.4317 0.1797 0.128 Uiso 1 1 calc R U . . .
H21F H 0.4487 0.5141 0.1462 0.128 Uiso 1 1 calc R U . . .
C213 C 1.0879(5) 0.3269(5) 0.1407(5) 0.102(2) Uani 1 1 d . U . . .
H21G H 1.0905 0.2836 0.1250 0.122 Uiso 1 1 calc R U . . .
H21H H 1.1591 0.3196 0.1522 0.122 Uiso 1 1 calc R U . . .
C214 C 1.0475(6) 0.3993(5) 0.1018(4) 0.099(2) Uani 1 1 d . U . . .
H21I H 1.0451 0.4432 0.1168 0.118 Uiso 1 1 calc R U . . .
H21J H 1.0936 0.3976 0.0739 0.118 Uiso 1 1 calc R U . . .
C215 C 0.9118(9) 0.4633(5) 0.0363(3) 0.098(2) Uani 1 1 d . U . . .
H21K H 0.9601 0.4479 0.0103 0.118 Uiso 1 1 calc R U . . .
H21L H 0.9103 0.5140 0.0408 0.118 Uiso 1 1 calc R U . . .
C216 C 0.8081(10) 0.4684(5) 0.0192(3) 0.101(2) Uani 1 1 d . U . . .
H21M H 0.7866 0.5042 -0.0138 0.121 Uiso 1 1 calc R U . . .
H21N H 0.8090 0.4176 0.0151 0.121 Uiso 1 1 calc R U . . .
C217 C 0.6300(8) 0.5131(5) 0.0368(3) 0.100(2) Uani 1 1 d . U . . .
H21O H 0.6232 0.4715 0.0217 0.120 Uiso 1 1 calc R U . . .
H21P H 0.6090 0.5604 0.0104 0.120 Uiso 1 1 calc R U . . .
C218 C 0.5605(7) 0.5242(5) 0.0783(4) 0.106(2) Uani 1 1 d . U . . .
H21Q H 0.5687 0.5649 0.0938 0.127 Uiso 1 1 calc R U . . .
H21R H 0.4885 0.5414 0.0642 0.127 Uiso 1 1 calc R U . . .
K3 K 0.67796(7) 0.75435(6) 0.19762(4) 0.0284(2) Uani 1 1 d . U . . .
N31 N 0.8904(3) 0.6655(3) 0.2422(2) 0.0508(10) Uani 1 1 d . U . . .
N32 N 0.4643(4) 0.8412(3) 0.1545(3) 0.0732(14) Uani 1 1 d . U . . .
O31 O 0.8181(3) 0.6600(2) 0.14452(16) 0.0472(9) Uani 1 1 d . U . . .
O32 O 0.6081(4) 0.7174(2) 0.11199(16) 0.0577(11) Uani 1 1 d . U . . .
O33 O 0.7100(3) 0.6383(2) 0.28427(14) 0.0448(8) Uani 1 1 d . U . . .
O34 O 0.5106(3) 0.7420(2) 0.25519(19) 0.0568(10) Uani 1 1 d . U . . .
O35 O 0.7972(3) 0.8322(2) 0.23234(18) 0.0520(10) Uani 1 1 d . U . . .
O36 O 0.6154(4) 0.9134(2) 0.17124(16) 0.0574(10) Uani 1 1 d . U . . .
C301 C 0.9573(5) 0.6449(5) 0.2014(3) 0.0695(18) Uani 1 1 d . U . . .
H30A H 1.0255 0.6092 0.2164 0.083 Uiso 1 1 calc R U . . .
H30B H 0.9670 0.6916 0.1819 0.083 Uiso 1 1 calc R U . . .
C302 C 0.9154(5) 0.6085(4) 0.1661(3) 0.0582(16) Uani 1 1 d . U . . .
H30C H 0.9629 0.5963 0.1394 0.070 Uiso 1 1 calc R U . . .
H30D H 0.9084 0.5604 0.1848 0.070 Uiso 1 1 calc R U . . .
C303 C 0.7762(6) 0.6294(4) 0.1098(3) 0.0581(15) Uani 1 1 d . U . . .
H30E H 0.7540 0.5877 0.1281 0.070 Uiso 1 1 calc R U . . .
H30F H 0.8290 0.6081 0.0871 0.070 Uiso 1 1 calc R U . . .
C304 C 0.6878(7) 0.6904(4) 0.0804(3) 0.0720(19) Uani 1 1 d . U . . .
H30G H 0.7097 0.7331 0.0635 0.086 Uiso 1 1 calc R U . . .
H30H H 0.6618 0.6706 0.0541 0.086 Uiso 1 1 calc R U . . .
C305 C 0.5212(7) 0.7753(5) 0.0833(3) 0.093(3) Uani 1 1 d . U . . .
H30I H 0.4960 0.7547 0.0572 0.112 Uiso 1 1 calc R U . . .
H30J H 0.5412 0.8189 0.0663 0.112 Uiso 1 1 calc R U . . .
C306 C 0.4380(6) 0.8015(5) 0.1177(4) 0.099(3) Uani 1 1 d . U . . .
H30K H 0.3749 0.8364 0.0971 0.119 Uiso 1 1 calc R U . . .
H30L H 0.4225 0.7567 0.1362 0.119 Uiso 1 1 calc R U . . .
C307 C 0.8905(5) 0.5960(4) 0.2770(3) 0.0626(14) Uani 1 1 d . U . . .
H30M H 0.9574 0.5725 0.2969 0.075 Uiso 1 1 calc R U . . .
H30N H 0.8835 0.5592 0.2573 0.075 Uiso 1 1 calc R U . . .
C308 C 0.8071(6) 0.6094(4) 0.3121(2) 0.0658(16) Uani 1 1 d . U . . .
H30O H 0.8137 0.5609 0.3358 0.079 Uiso 1 1 calc R U . . .
H30P H 0.8126 0.6464 0.3320 0.079 Uiso 1 1 calc R U . . .
C309 C 0.6285(7) 0.6438(4) 0.3166(3) 0.0710(18) Uani 1 1 d . U . . .
H30Q H 0.6268 0.6810 0.3377 0.085 Uiso 1 1 calc R U . . .
H30R H 0.6399 0.5936 0.3391 0.085 Uiso 1 1 calc R U . . .
C310 C 0.5303(6) 0.6685(4) 0.2869(4) 0.0774(19) Uani 1 1 d . U . . .
H31A H 0.5319 0.6311 0.2660 0.093 Uiso 1 1 calc R U . . .
H31B H 0.4742 0.6706 0.3098 0.093 Uiso 1 1 calc R U . . .
C311 C 0.4100(5) 0.7705(5) 0.2308(4) 0.087(2) Uani 1 1 d . U . . .
H31C H 0.3583 0.7779 0.2562 0.104 Uiso 1 1 calc R U . . .
H31D H 0.4009 0.7333 0.2121 0.104 Uiso 1 1 calc R U . . .
C312 C 0.3947(5) 0.8449(5) 0.1953(4) 0.0866(19) Uani 1 1 d . U . . .
H31E H 0.3231 0.8654 0.1803 0.104 Uiso 1 1 calc R U . . .
H31F H 0.4032 0.8815 0.2148 0.104 Uiso 1 1 calc R U . . .
C313 C 0.9251(5) 0.7130(4) 0.2694(3) 0.073(2) Uani 1 1 d . U . . .
H31G H 0.9997 0.6881 0.2785 0.088 Uiso 1 1 calc R U . . .
H31H H 0.8898 0.7156 0.3010 0.088 Uiso 1 1 calc R U . . .
C314 C 0.9056(5) 0.7925(5) 0.2404(4) 0.076(2) Uani 1 1 d . U . . .
H31I H 0.9374 0.8195 0.2594 0.091 Uiso 1 1 calc R U . . .
H31J H 0.9367 0.7910 0.2077 0.091 Uiso 1 1 calc R U . . .
C315 C 0.7760(7) 0.9078(5) 0.2039(4) 0.082(2) Uani 1 1 d . U . . .
H31K H 0.8026 0.9058 0.1702 0.098 Uiso 1 1 calc R U . . .
H31L H 0.8112 0.9348 0.2209 0.098 Uiso 1 1 calc R U . . .
C316 C 0.6647(7) 0.9497(4) 0.1985(3) 0.0721(19) Uani 1 1 d . U . . .
H31M H 0.6375 0.9505 0.2321 0.087 Uiso 1 1 calc R U . . .
H31N H 0.6508 1.0030 0.1805 0.087 Uiso 1 1 calc R U . . .
C317 C 0.5098(7) 0.9562(4) 0.1607(3) 0.078(2) Uani 1 1 d . U . . .
H31O H 0.5012 1.0085 0.1421 0.093 Uiso 1 1 calc R U . . .
H31P H 0.4757 0.9601 0.1925 0.093 Uiso 1 1 calc R U . . .
C318 C 0.4607(7) 0.9177(4) 0.1293(3) 0.094(2) Uani 1 1 d . U . . .
H31Q H 0.3881 0.9503 0.1201 0.112 Uiso 1 1 calc R U . . .
H31R H 0.4960 0.9141 0.0977 0.112 Uiso 1 1 calc R U . . .
K4 K 0.67471(8) 0.73978(6) 0.45410(4) 0.0270(2) Uani 1 1 d . U . . .
N41 N 0.5277(5) 0.6597(5) 0.4818(2) 0.0765(14) Uani 1 1 d . U . . .
N42 N 0.8277(7) 0.8152(5) 0.4251(2) 0.1008(18) Uani 1 1 d . U . . .
O41 O 0.7401(5) 0.5810(2) 0.47358(16) 0.0701(12) Uani 1 1 d . U . . .
O42 O 0.8702(3) 0.6526(4) 0.42895(18) 0.0797(13) Uani 1 1 d . U . . .
O43 O 0.5090(3) 0.7675(3) 0.38527(16) 0.0618(11) Uani 1 1 d . U . . .
O44 O 0.6272(6) 0.8616(3) 0.36883(16) 0.0917(16) Uani 1 1 d . U . . .
O45 O 0.5665(3) 0.7641(2) 0.53814(14) 0.0426(8) Uani 1 1 d . U . . .
O46 O 0.7449(4) 0.8066(2) 0.52411(14) 0.0524(10) Uani 1 1 d . U . . .
C401 C 0.5833(10) 0.5793(5) 0.5050(3) 0.112(2) Uani 1 1 d . U . . .
H40A H 0.5346 0.5509 0.5079 0.134 Uiso 1 1 calc R U . . .
H40B H 0.6100 0.5762 0.5394 0.134 Uiso 1 1 calc R U . . .
C402 C 0.6698(10) 0.5421(5) 0.4764(3) 0.111(3) Uani 1 1 d . U . . .
H40C H 0.7038 0.4881 0.4935 0.134 Uiso 1 1 calc R U . . .
H40D H 0.6441 0.5434 0.4422 0.134 Uiso 1 1 calc R U . . .
C403 C 0.8348(8) 0.5406(4) 0.4559(3) 0.105(2) Uani 1 1 d . U . . .
H40E H 0.8238 0.5372 0.4206 0.126 Uiso 1 1 calc R U . . .
H40F H 0.8625 0.4881 0.4765 0.126 Uiso 1 1 calc R U . . .
C404 C 0.9075(7) 0.5793(7) 0.4590(3) 0.120(2) Uani 1 1 d . U . . .
H40G H 0.9188 0.5825 0.4943 0.144 Uiso 1 1 calc R U . . .
H40H H 0.9741 0.5502 0.4475 0.144 Uiso 1 1 calc R U . . .
C405 C 0.9479(6) 0.6872(10) 0.4251(5) 0.139(3) Uani 1 1 d . U . . .
H40I H 0.9765 0.6838 0.4592 0.167 Uiso 1 1 calc R U . . .
H40J H 1.0045 0.6593 0.4065 0.167 Uiso 1 1 calc R U . . .
C406 C 0.9069(10) 0.7640(10) 0.4002(4) 0.141(3) Uani 1 1 d . U . . .
H40K H 0.8773 0.7660 0.3666 0.169 Uiso 1 1 calc R U . . .
H40L H 0.9641 0.7842 0.3949 0.169 Uiso 1 1 calc R U . . .
C407 C 0.4685(8) 0.6647(8) 0.4363(4) 0.115(3) Uani 1 1 d . U . . .
H40M H 0.5128 0.6297 0.4164 0.138 Uiso 1 1 calc R U . . .
H40N H 0.4107 0.6465 0.4460 0.138 Uiso 1 1 calc R U . . .
C408 C 0.4273(5) 0.7404(8) 0.4044(3) 0.112(3) Uani 1 1 d . U . . .
H40O H 0.3832 0.7762 0.4239 0.135 Uiso 1 1 calc R U . . .
H40P H 0.3841 0.7390 0.3759 0.135 Uiso 1 1 calc R U . . .
C409 C 0.4722(7) 0.8388(6) 0.3525(3) 0.109(2) Uani 1 1 d . U . . .
H40Q H 0.4336 0.8782 0.3710 0.131 Uiso 1 1 calc R U . . .
H40R H 0.4250 0.8376 0.3256 0.131 Uiso 1 1 calc R U . . .
C410 C 0.5587(9) 0.8577(4) 0.3304(3) 0.096(2) Uani 1 1 d . U . . .
H41A H 0.5966 0.8185 0.3117 0.115 Uiso 1 1 calc R U . . .
H41B H 0.5328 0.9075 0.3064 0.115 Uiso 1 1 calc R U . . .
C411 C 0.7067(12) 0.8867(6) 0.3486(3) 0.140(4) Uani 1 1 d . U . . .
H41C H 0.6771 0.9385 0.3272 0.168 Uiso 1 1 calc R U . . .
H41D H 0.7469 0.8518 0.3275 0.168 Uiso 1 1 calc R U . . .
C412 C 0.7772(13) 0.8880(7) 0.3919(3) 0.156(3) Uani 1 1 d . U . . .
H41E H 0.8304 0.9083 0.3773 0.187 Uiso 1 1 calc R U . . .
H41F H 0.7357 0.9239 0.4121 0.187 Uiso 1 1 calc R U . . .
C413 C 0.4599(7) 0.6979(7) 0.5174(3) 0.100(3) Uani 1 1 d . U . . .
H41G H 0.4188 0.6662 0.5319 0.120 Uiso 1 1 calc R U . . .
H41H H 0.4116 0.7475 0.4989 0.120 Uiso 1 1 calc R U . . .
C414 C 0.5170(6) 0.7113(5) 0.5592(3) 0.069(2) Uani 1 1 d . U . . .
H41I H 0.4688 0.7323 0.5838 0.083 Uiso 1 1 calc R U . . .
H41J H 0.5687 0.6626 0.5768 0.083 Uiso 1 1 calc R U . . .
C415 C 0.6196(5) 0.7787(3) 0.5774(2) 0.0422(11) Uani 1 1 d . U . . .
H41K H 0.6736 0.7309 0.5945 0.051 Uiso 1 1 calc R U . . .
H41L H 0.5712 0.7978 0.6025 0.051 Uiso 1 1 calc R U . . .
C416 C 0.6674(6) 0.8369(3) 0.5558(2) 0.0519(13) Uani 1 1 d . U . . .
H41M H 0.6141 0.8832 0.5363 0.062 Uiso 1 1 calc R U . . .
H41N H 0.6976 0.8517 0.5834 0.062 Uiso 1 1 calc R U . . .
C417 C 0.7962(8) 0.8593(5) 0.5049(3) 0.085(2) Uani 1 1 d . U . . .
H41O H 0.8300 0.8703 0.5331 0.101 Uiso 1 1 calc R U . . .
H41P H 0.7456 0.9079 0.4864 0.101 Uiso 1 1 calc R U . . .
C418 C 0.8746(9) 0.8258(7) 0.4706(3) 0.110(3) Uani 1 1 d . U . . .
H41Q H 0.9150 0.8598 0.4605 0.131 Uiso 1 1 calc R U . . .
H41R H 0.9223 0.7758 0.4889 0.131 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37287(14) 0.29492(9) 0.05931(5) 0.0546(4) Uani 1 1 d D U . . .
Cl2 Cl 0.44321(13) 0.20376(9) 0.17130(5) 0.0524(4) Uani 1 1 d D U . . .
C51S C 0.3244(2) 0.22543(16) 0.08675(9) 0.0376(11) Uani 1 1 d DG U . . .
C52S C 0.3543(2) 0.18602(16) 0.13614(9) 0.0342(10) Uani 1 1 d DG U . . .
C53S C 0.3138(2) 0.13026(17) 0.15740(9) 0.0384(11) Uani 1 1 d DG U . . .
H53S H 0.3342 0.1033 0.1912 0.046 Uiso 1 1 calc R U . . .
C54S C 0.2434(3) 0.11392(18) 0.12927(12) 0.0494(14) Uani 1 1 d DG U . . .
H54S H 0.2157 0.0758 0.1438 0.059 Uiso 1 1 calc R U . . .
C55S C 0.2135(3) 0.1533(2) 0.07988(12) 0.0568(16) Uani 1 1 d DG U . . .
H55S H 0.1654 0.1422 0.0606 0.068 Uiso 1 1 calc R U . . .
C56S C 0.2540(3) 0.20909(19) 0.05862(9) 0.0497(14) Uani 1 1 d DG U . . .
H56S H 0.2336 0.2360 0.0249 0.060 Uiso 1 1 calc R U . . .
Cl3 Cl 0.31184(9) 0.25726(9) 0.29246(6) 0.0482(3) Uani 1 1 d D U . . .
Cl4 Cl 0.44902(15) 0.08594(9) 0.29918(8) 0.0665(5) Uani 1 1 d D U . . .
C61S C 0.44368(13) 0.23011(13) 0.29582(13) 0.0311(9) Uani 1 1 d DG U . . .
C62S C 0.50448(17) 0.15461(12) 0.29774(14) 0.0380(11) Uani 1 1 d DG U . . .
C63S C 0.61087(16) 0.13389(12) 0.30012(16) 0.0465(13) Uani 1 1 d DG U . . .
H63S H 0.6524 0.0823 0.3014 0.056 Uiso 1 1 calc R U . . .
C64S C 0.65646(13) 0.18867(17) 0.30057(16) 0.0492(14) Uani 1 1 d DG U . . .
H64S H 0.7292 0.1745 0.3022 0.059 Uiso 1 1 calc R U . . .
C65S C 0.59566(19) 0.26417(15) 0.29864(16) 0.0468(13) Uani 1 1 d DG U . . .
H65S H 0.6268 0.3016 0.2990 0.056 Uiso 1 1 calc R U . . .
C66S C 0.48927(18) 0.28489(11) 0.29627(15) 0.0396(11) Uani 1 1 d DG U . . .
H66S H 0.4477 0.3365 0.2950 0.048 Uiso 1 1 calc R U . . .
Cl5 Cl 0.77534(13) 0.28658(13) 0.40274(8) 0.0778(6) Uani 1 1 d D U . . .
Cl6 Cl 0.93679(16) 0.36291(10) 0.42257(7) 0.0657(5) Uani 1 1 d D U . . .
C71S C 0.89913(17) 0.25228(18) 0.38531(15) 0.0482(13) Uani 1 1 d DG U . . .
C72S C 0.97078(19) 0.28558(16) 0.39437(14) 0.0410(11) Uani 1 1 d DG U . . .
C73S C 1.07007(18) 0.25752(18) 0.37949(14) 0.0456(12) Uani 1 1 d DG U . . .
H73S H 1.1190 0.2803 0.3857 0.055 Uiso 1 1 calc R U . . .
C74S C 1.09770(18) 0.19615(19) 0.35555(15) 0.0505(14) Uani 1 1 d DG U . . .
H74S H 1.1656 0.1770 0.3454 0.061 Uiso 1 1 calc R U . . .
C75S C 1.0260(2) 0.16285(19) 0.34649(16) 0.0572(16) Uani 1 1 d DG U . . .
H75S H 1.0449 0.1209 0.3301 0.069 Uiso 1 1 calc R U . . .
C76S C 0.9268(2) 0.1909(2) 0.36137(17) 0.0597(17) Uani 1 1 d DG U . . .
H76S H 0.8778 0.1682 0.3552 0.072 Uiso 1 1 calc R U . . .
Cl7 Cl 0.4937(3) 1.0863(2) 0.03760(19) 0.0656(13) Uani 0.398(3) 1 d D U P A 1
Cl8 Cl 0.6271(3) 0.9274(2) 0.0149(2) 0.0691(14) Uani 0.398(3) 1 d D U P A 1
C1S C 0.6249(4) 1.0514(4) 0.0498(4) 0.043(3) Uiso 0.398(3) 1 d DG U P A 1
C2S C 0.6830(3) 0.9793(4) 0.0426(4) 0.045(3) Uani 0.398(3) 1 d DG U P A 1
C3S C 0.7879(3) 0.9499(4) 0.0560(5) 0.048(3) Uani 0.398(3) 1 d DG U P A 1
H3S H 0.8277 0.9007 0.0511 0.057 Uiso 0.398(3) 1 calc R U P A 1
C4S C 0.8347(4) 0.9927(5) 0.0766(5) 0.061(4) Uani 0.398(3) 1 d DG U P A 1
H4S H 0.9064 0.9727 0.0858 0.074 Uiso 0.398(3) 1 calc R U P A 1
C5S C 0.7766(5) 1.0649(5) 0.0838(5) 0.068(5) Uani 0.398(3) 1 d DG U P A 1
H5S H 0.8086 1.0941 0.0979 0.081 Uiso 0.398(3) 1 calc R U P A 1
C6S C 0.6717(5) 1.0942(4) 0.0704(5) 0.058(4) Uani 0.398(3) 1 d DG U P A 1
H6S H 0.6320 1.1435 0.0753 0.069 Uiso 0.398(3) 1 calc R U P A 1
Cl9 Cl 0.7448(6) 1.1088(4) 0.1126(3) 0.096(3) Uani 0.294(3) 1 d D U P B 2
Cl10 Cl 0.5492(4) 1.1280(3) 0.0461(2) 0.0654(17) Uani 0.294(3) 1 d D U P B 2
C11S C 0.7436(6) 1.0398(5) 0.0804(5) 0.053(4) Uani 0.294(3) 1 d DG U P B 2
C12S C 0.6575(6) 1.0486(5) 0.0503(5) 0.040(4) Uiso 0.294(3) 1 d DG U P B 2
C13S C 0.6557(8) 0.9905(6) 0.0268(6) 0.066(6) Uani 0.294(3) 1 d DG U P B 2
H13S H 0.5968 0.9965 0.0063 0.080 Uiso 0.294(3) 1 calc R U P B 2
C15S C 0.7399(9) 0.9234(6) 0.0334(7) 0.085(7) Uani 0.294(3) 1 d DG U P B 2
H15S H 0.7387 0.8836 0.0173 0.102 Uiso 0.294(3) 1 calc R U P B 2
C14S C 0.8261(8) 0.9145(5) 0.0635(7) 0.067(5) Uani 0.294(3) 1 d DG U P B 2
H14S H 0.8837 0.8687 0.0679 0.080 Uiso 0.294(3) 1 calc R U P B 2
C16S C 0.8279(7) 0.9727(6) 0.0870(6) 0.062(5) Uani 0.294(3) 1 d DG U P B 2
H16S H 0.8868 0.9666 0.1075 0.074 Uiso 0.294(3) 1 calc R U P B 2
Cl11 Cl 0.8099(13) 0.8831(6) 0.0583(6) 0.085(6) Uani 0.129(3) 1 d D U P C 3
Cl12 Cl 0.8276(14) 1.0331(9) 0.0831(10) 0.102(7) Uani 0.129(3) 1 d D U P C 3
C91S C 0.7052(13) 0.9661(9) 0.0487(12) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
C92S C 0.7123(13) 1.0321(8) 0.0604(12) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
C93S C 0.6292(16) 1.0999(9) 0.0489(15) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
H93S H 0.6341 1.1450 0.0569 0.086 Uiso 0.129(3) 1 calc R U P C 3
C94S C 0.5389(15) 1.1017(13) 0.0255(15) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
H94S H 0.4821 1.1481 0.0176 0.086 Uiso 0.129(3) 1 calc R U P C 3
C95S C 0.5318(14) 1.0357(16) 0.0138(14) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
H95S H 0.4701 1.0369 -0.0022 0.086 Uiso 0.129(3) 1 calc R U P C 3
C96S C 0.6149(15) 0.9679(14) 0.0253(14) 0.072(2) Uiso 0.129(3) 1 d DG U P C 3
H96S H 0.6100 0.9227 0.0173 0.086 Uiso 0.129(3) 1 calc R U P C 3
Cl13 Cl 0.7327(12) 1.1111(6) 0.0603(7) 0.121(7) Uani 0.179(3) 1 d D U P D 4
Cl14 Cl 0.5433(9) 1.0548(9) 0.0629(8) 0.130(7) Uani 0.179(3) 1 d D U P D 4
C81S C 0.7499(9) 1.0160(6) 0.0651(12) 0.072(2) Uiso 0.179(3) 1 d DG U P D 4
C82S C 0.6662(10) 0.9913(6) 0.0646(10) 0.072(2) Uiso 0.179(3) 1 d DG U P D 4
C83S C 0.6817(13) 0.9138(7) 0.0717(11) 0.072(2) Uiso 0.179(3) 1 d DG U P D 4
H83S H 0.6245 0.8970 0.0714 0.086 Uiso 0.178(3) 1 calc R U P D 4
C85S C 0.7809(15) 0.8610(6) 0.0793(12) 0.072(2) Uiso 0.178(3) 1 d DG U P D 4
H85S H 0.7915 0.8080 0.0842 0.086 Uiso 0.178(3) 1 calc R U P D 4
C84S C 0.8646(12) 0.8856(7) 0.0798(12) 0.072(2) Uiso 0.178(3) 1 d DG U P D 4
H84S H 0.9324 0.8495 0.0850 0.086 Uiso 0.178(3) 1 calc R U P D 4
C86S C 0.8491(9) 0.9631(8) 0.0727(13) 0.072(2) Uiso 0.178(3) 1 d DG U P D 4
H86S H 0.9063 0.9800 0.0731 0.086 Uiso 0.178(3) 1 calc R U P D 4
Cl15 Cl 0.4150(7) 0.9389(7) 0.4597(3) 0.101(3) Uani 0.375(3) 1 d D U P E 1
Cl16 Cl 0.3374(5) 0.8954(3) 0.56708(18) 0.0744(18) Uani 0.375(3) 1 d D U P E 1
C21S C 0.2887(6) 0.9466(10) 0.4669(2) 0.072(4) Uani 0.375(3) 1 d DG U P E 1
C22S C 0.2547(5) 0.9267(9) 0.5140(2) 0.072(4) Uani 0.375(3) 1 d DG U P E 1
C23S C 0.1518(5) 0.9350(10) 0.5188(3) 0.082(4) Uani 0.375(3) 1 d DG U P E 1
H23S H 0.1286 0.9214 0.5510 0.099 Uiso 0.375(3) 1 calc R U P E 1
C24S C 0.0829(6) 0.9632(10) 0.4766(4) 0.092(6) Uani 0.375(3) 1 d DG U P E 1
H24S H 0.0126 0.9688 0.4799 0.110 Uiso 0.375(3) 1 calc R U P E 1
C25S C 0.1169(8) 0.9831(10) 0.4295(4) 0.092(5) Uani 0.375(3) 1 d DG U P E 1
H25S H 0.0698 1.0024 0.4007 0.110 Uiso 0.375(3) 1 calc R U P E 1
C26S C 0.2198(8) 0.9748(11) 0.4247(2) 0.071(4) Uani 0.375(3) 1 d DG U P E 1
H26S H 0.2431 0.9884 0.3925 0.085 Uiso 0.375(3) 1 calc R U P E 1
Cl17 Cl 0.4506(11) 0.9519(12) 0.4571(5) 0.050(4) Uani 0.196(3) 1 d D U P F 2
Cl18 Cl 0.4118(14) 0.9540(14) 0.5713(5) 0.075(4) Uani 0.196(3) 1 d D U P F 2
C31S C 0.3354(10) 0.9514(14) 0.4805(5) 0.058(5) Uani 0.196(3) 1 d DG U P F 2
C32S C 0.3218(11) 0.9451(13) 0.5316(5) 0.069(5) Uani 0.196(3) 1 d DG U P F 2
C33S C 0.2287(14) 0.9432(17) 0.5498(6) 0.074(6) Uani 0.196(3) 1 d DG U P F 2
H33S H 0.2194 0.9390 0.5848 0.088 Uiso 0.196(3) 1 calc R U P F 2
C34S C 0.1492(13) 0.948(2) 0.5169(8) 0.084(6) Uani 0.196(3) 1 d DG U P F 2
H34S H 0.0856 0.9464 0.5293 0.100 Uiso 0.196(3) 1 calc R U P F 2
C35S C 0.1628(12) 0.9539(17) 0.4657(8) 0.069(5) Uani 0.196(3) 1 d DG U P F 2
H35S H 0.1085 0.9569 0.4432 0.083 Uiso 0.196(3) 1 calc R U P F 2
C36S C 0.2559(12) 0.9558(15) 0.4476(6) 0.057(5) Uani 0.196(3) 1 d DG U P F 2
H36S H 0.2652 0.9601 0.4126 0.068 Uiso 0.196(3) 1 calc R U P F 2
Cl19 Cl 0.2475(16) 0.9736(17) 0.4156(6) 0.075(7) Uani 0.095(3) 1 d D U P G 3
Cl20 Cl 0.4661(17) 0.968(2) 0.4519(10) 0.055(9) Uani 0.095(3) 1 d D U P G 3
C41S C 0.2862(18) 0.950(3) 0.4786(6) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
C42S C 0.3834(18) 0.947(3) 0.4947(7) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
C43S C 0.411(3) 0.932(3) 0.5458(7) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
H43S H 0.4775 0.9293 0.5568 0.086 Uiso 0.095(3) 1 calc R U P G 3
C44S C 0.342(3) 0.921(4) 0.5808(6) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
H44S H 0.3605 0.9110 0.6158 0.086 Uiso 0.095(3) 1 calc R U P G 3
C45S C 0.244(3) 0.925(4) 0.5647(7) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
H45S H 0.1969 0.9174 0.5887 0.086 Uiso 0.095(3) 1 calc R U P G 3
C46S C 0.217(2) 0.940(4) 0.5136(8) 0.072(2) Uiso 0.095(3) 1 d DG U P G 3
H46S H 0.1503 0.9421 0.5026 0.086 Uiso 0.095(3) 1 calc R U P G 3
Cl21 Cl 0.3973(12) 0.9330(15) 0.5694(5) 0.106(9) Uani 0.202(3) 1 d D U P H 4
Cl22 Cl 0.1734(12) 0.9274(12) 0.5739(6) 0.147(7) Uiso 0.202(3) 1 d D . P H 4
C1AS C 0.3248(12) 0.9442(18) 0.5152(4) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
C2AS C 0.2266(12) 0.9400(17) 0.5171(5) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
C3AS C 0.1665(15) 0.955(2) 0.4729(6) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
H3AS H 0.0994 0.9516 0.4743 0.086 Uiso 0.202(3) 1 calc R U P H 4
C4AS C 0.2045(18) 0.973(2) 0.4267(5) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
H4AS H 0.1634 0.9833 0.3965 0.086 Uiso 0.202(3) 1 calc R U P H 4
C5AS C 0.3027(18) 0.9776(19) 0.4248(4) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
H5AS H 0.3287 0.9905 0.3932 0.086 Uiso 0.202(3) 1 calc R U P H 4
C6AS C 0.3628(15) 0.963(2) 0.4690(5) 0.072(2) Uiso 0.202(3) 1 d DG U P H 4
H6AS H 0.4299 0.9660 0.4677 0.086 Uiso 0.202(3) 1 calc R U P H 4
Cl23 Cl 0.1708(16) 0.9046(16) 0.5525(6) 0.133(9) Uiso 0.132(3) 1 d D . P I 5
Cl24 Cl 0.0639(10) 0.9902(11) 0.4440(5) 0.074(5) Uani 0.132(3) 1 d D U P I 5
C01S C 0.2374(12) 0.9377(17) 0.5054(7) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
C02S C 0.1942(11) 0.9653(16) 0.4563(6) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
C03S C 0.2529(15) 0.984(2) 0.4178(7) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
H03S H 0.2234 1.0031 0.3842 0.086 Uiso 0.132(3) 1 calc R U P I 5
C04S C 0.3548(16) 0.976(3) 0.4285(10) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
H04S H 0.3950 0.9887 0.4023 0.086 Uiso 0.132(3) 1 calc R U P I 5
C05S C 0.3980(14) 0.948(3) 0.4777(11) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
H05S H 0.4677 0.9424 0.4850 0.086 Uiso 0.132(3) 1 calc R U P I 5
C06S C 0.3393(14) 0.929(2) 0.5161(9) 0.072(2) Uiso 0.132(3) 1 d DG U P I 5
H06S H 0.3688 0.9104 0.5497 0.086 Uiso 0.132(3) 1 calc R U P I 5


_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
I1 Mn1 2.6849(7) . ?
I2 Mn1 2.6648(8) . ?
I3 Mn2 2.6766(8) . ?
I4 Mn2 2.6753(8) . ?
I5 Mn3 2.6518(9) . ?
I6 Mn3 2.6774(9) . ?
Mn1 N11 2.108(4) . ?
Mn1 N12 2.110(4) . ?
Mn2 N13 2.105(4) . ?
Mn2 N14 2.107(4) . ?
Mn3 N16 2.110(4) . ?
Mn3 N15 2.120(4) . ?
N11 C101 1.363(5) . ?
N11 C112 1.384(6) . ?
N12 C102 1.359(6) . ?
N12 C113 1.383(6) . ?
N13 C103 1.370(6) . ?
N13 C118 1.386(6) . ?
N14 C104 1.365(6) . ?
N14 C119 1.389(6) . ?
N15 C105 1.357(6) . ?
N15 C124 1.393(6) . ?
N16 C106 1.350(6) . ?
N16 C107 1.385(6) . ?
C101 C106 1.410(6) . ?
C101 C102 1.428(6) . ?
C102 C103 1.413(6) . ?
C103 C104 1.428(6) . ?
C104 C105 1.403(7) . ?
C105 C106 1.437(6) . ?
C107 C108 1.394(7) . ?
C107 C112 1.419(6) . ?
C108 C109 1.381(7) . ?
C109 C110 1.389(7) . ?
C110 C111 1.381(7) . ?
C111 C112 1.403(6) . ?
C113 C114 1.410(7) . ?
C113 C118 1.420(6) . ?
C114 C115 1.378(7) . ?
C115 C116 1.392(8) . ?
C116 C117 1.393(8) . ?
C117 C118 1.401(7) . ?
C119 C120 1.405(6) . ?
C119 C124 1.413(7) . ?
C120 C121 1.380(8) . ?
C121 C122 1.379(9) . ?
C122 C123 1.382(8) . ?
C123 C124 1.417(7) . ?
K2 O22 2.740(4) . ?
K2 O25 2.745(4) . ?
K2 O21 2.793(4) . ?
K2 O24 2.799(4) . ?
K2 O26 2.853(4) . ?
K2 O23 2.866(4) . ?
K2 N22 2.995(5) . ?
K2 N21 3.003(5) . ?
N21 C213 1.460(12) . ?
N21 C207 1.462(9) . ?
N21 C201 1.485(10) . ?
N22 C218 1.393(12) . ?
N22 C206 1.461(8) . ?
N22 C212 1.494(11) . ?
O21 C202 1.413(9) . ?
O21 C203 1.436(9) . ?
O22 C204 1.407(8) . ?
O22 C205 1.415(7) . ?
O23 C209 1.398(9) . ?
O23 C208 1.441(8) . ?
O24 C211 1.400(10) . ?
O24 C210 1.420(8) . ?
O25 C214 1.423(10) . ?
O25 C215 1.441(11) . ?
O26 C216 1.394(11) . ?
O26 C217 1.480(10) . ?
C201 C202 1.501(10) . ?
C203 C204 1.490(12) . ?
C205 C206 1.477(11) . ?
C207 C208 1.472(14) . ?
C209 C210 1.458(12) . ?
C211 C212 1.509(11) . ?
C213 C214 1.496(14) . ?
C215 C216 1.476(14) . ?
C217 C218 1.482(15) . ?
K3 O31 2.785(4) . ?
K3 O36 2.793(4) . ?
K3 O33 2.813(4) . ?
K3 O32 2.821(4) . ?
K3 O35 2.830(4) . ?
K3 O34 2.846(4) . ?
K3 N32 2.971(5) . ?
K3 N31 2.974(5) . ?
N31 C307 1.465(9) . ?
N31 C313 1.467(8) . ?
N31 C301 1.472(9) . ?
N32 C312 1.466(11) . ?
N32 C318 1.466(11) . ?
N32 C306 1.480(9) . ?
O31 C302 1.417(8) . ?
O31 C303 1.418(7) . ?
O32 C304 1.419(9) . ?
O32 C305 1.429(8) . ?
O33 C309 1.419(7) . ?
O33 C308 1.423(8) . ?
O34 C311 1.424(9) . ?
O34 C310 1.429(9) . ?
O35 C315 1.425(9) . ?
O35 C314 1.431(8) . ?
O36 C317 1.411(9) . ?
O36 C316 1.418(8) . ?
C301 C302 1.508(9) . ?
C303 C304 1.473(10) . ?
C305 C306 1.501(14) . ?
C307 C308 1.486(11) . ?
C309 C310 1.465(12) . ?
C311 C312 1.496(13) . ?
C313 C314 1.495(12) . ?
C315 C316 1.472(12) . ?
C317 C318 1.520(11) . ?
K4 O45 2.763(4) . ?
K4 O41 2.785(4) . ?
K4 O43 2.803(4) . ?
K4 O46 2.824(4) . ?
K4 O42 2.825(4) . ?
K4 O44 2.835(4) . ?
K4 N41 2.943(5) . ?
K4 N42 2.961(6) . ?
N41 C407 1.454(11) . ?
N41 C401 1.470(13) . ?
N41 C413 1.472(10) . ?
N42 C412 1.441(15) . ?
N42 C406 1.468(16) . ?
N42 C418 1.478(9) . ?
O41 C402 1.401(11) . ?
O41 C403 1.417(10) . ?
O42 C404 1.394(13) . ?
O42 C405 1.433(13) . ?
O43 C409 1.397(10) . ?
O43 C408 1.451(11) . ?
O44 C411 1.411(13) . ?
O44 C410 1.440(10) . ?
O45 C415 1.419(7) . ?
O45 C414 1.429(8) . ?
O46 C416 1.418(8) . ?
O46 C417 1.434(7) . ?
C401 C402 1.478(14) . ?
C403 C404 1.444(16) . ?
C405 C406 1.404(18) . ?
C407 C408 1.451(16) . ?
C409 C410 1.459(14) . ?
C411 C412 1.540(14) . ?
C413 C414 1.495(11) . ?
C415 C416 1.499(9) . ?
C417 C418 1.490(13) . ?
Cl1 C51S 1.7206(18) . ?
Cl2 C52S 1.7186(18) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
Cl3 C61S 1.7203(17) . ?
Cl4 C62S 1.7183(18) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl5 C71S 1.7209(18) . ?
Cl6 C72S 1.7184(18) . ?
C71S C72S 1.3900 . ?
C71S C76S 1.3900 . ?
C72S C73S 1.3900 . ?
C73S C74S 1.3900 . ?
C74S C75S 1.3900 . ?
C75S C76S 1.3900 . ?
Cl7 C1S 1.720(2) . ?
Cl7 Cl8 2.312(7) 2_675 ?
Cl8 C2S 1.718(2) . ?
Cl8 Cl7 2.312(7) 2_675 ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl9 C11S 1.720(2) . ?
Cl10 C12S 1.719(2) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C15S 1.3900 . ?
C15S C14S 1.3900 . ?
C14S C16S 1.3900 . ?
Cl11 C91S 1.721(2) . ?
Cl12 C92S 1.719(2) . ?
C91S C92S 1.3900 . ?
C91S C96S 1.3900 . ?
C92S C93S 1.3900 . ?
C93S C94S 1.3900 . ?
C94S C95S 1.3900 . ?
C95S C96S 1.3900 . ?
Cl13 C81S 1.721(2) . ?
Cl14 C82S 1.720(2) . ?
C81S C82S 1.3900 . ?
C81S C86S 1.3900 . ?
C82S C83S 1.3900 . ?
C83S C85S 1.3900 . ?
C85S C84S 1.3900 . ?
C84S C86S 1.3900 . ?
Cl15 C21S 1.721(2) . ?
Cl16 C22S 1.719(2) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl17 C31S 1.721(2) . ?
Cl18 C32S 1.721(2) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl19 C41S 1.721(2) . ?
Cl20 C42S 1.719(2) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl21 C1AS 1.721(2) . ?
Cl22 C2AS 1.719(2) . ?
C1AS C2AS 1.3900 . ?
C1AS C6AS 1.3900 . ?
C2AS C3AS 1.3900 . ?
C3AS C4AS 1.3900 . ?
C4AS C5AS 1.3900 . ?
C5AS C6AS 1.3900 . ?
Cl23 C01S 1.722(2) . ?
Cl24 C02S 1.721(2) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?

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
N11 Mn1 N12 79.54(14) . . ?
N11 Mn1 I2 116.95(10) . . ?
N12 Mn1 I2 115.65(10) . . ?
N11 Mn1 I1 110.45(10) . . ?
N12 Mn1 I1 110.65(10) . . ?
I2 Mn1 I1 117.62(3) . . ?
N13 Mn2 N14 79.93(15) . . ?
N13 Mn2 I4 114.52(10) . . ?
N14 Mn2 I4 118.32(10) . . ?
N13 Mn2 I3 117.81(10) . . ?
N14 Mn2 I3 112.11(11) . . ?
I4 Mn2 I3 111.16(3) . . ?
N16 Mn3 N15 78.92(15) . . ?
N16 Mn3 I5 115.50(11) . . ?
N15 Mn3 I5 119.20(12) . . ?
N16 Mn3 I6 109.88(11) . . ?
N15 Mn3 I6 117.47(12) . . ?
I5 Mn3 I6 111.64(3) . . ?
C101 N11 C112 116.2(4) . . ?
C101 N11 Mn1 112.2(3) . . ?
C112 N11 Mn1 131.5(3) . . ?
C102 N12 C113 116.7(4) . . ?
C102 N12 Mn1 112.0(3) . . ?
C113 N12 Mn1 131.2(3) . . ?
C103 N13 C118 116.4(4) . . ?
C103 N13 Mn2 111.9(3) . . ?
C118 N13 Mn2 131.8(3) . . ?
C104 N14 C119 116.0(4) . . ?
C104 N14 Mn2 112.4(3) . . ?
C119 N14 Mn2 131.2(3) . . ?
C105 N15 C124 115.7(4) . . ?
C105 N15 Mn3 112.8(3) . . ?
C124 N15 Mn3 131.3(3) . . ?
C106 N16 C107 116.7(4) . . ?
C106 N16 Mn3 113.0(3) . . ?
C107 N16 Mn3 130.2(3) . . ?
N11 C101 C106 121.9(4) . . ?
N11 C101 C102 117.5(4) . . ?
C106 C101 C102 120.6(4) . . ?
N12 C102 C103 122.3(4) . . ?
N12 C102 C101 118.1(4) . . ?
C103 C102 C101 119.6(4) . . ?
N13 C103 C102 121.8(4) . . ?
N13 C103 C104 118.3(4) . . ?
C102 C103 C104 119.9(4) . . ?
N14 C104 C105 122.0(4) . . ?
N14 C104 C103 117.4(4) . . ?
C105 C104 C103 120.6(4) . . ?
N15 C105 C104 123.1(4) . . ?
N15 C105 C106 117.2(4) . . ?
C104 C105 C106 119.8(4) . . ?
N16 C106 C101 122.6(4) . . ?
N16 C106 C105 117.9(4) . . ?
C101 C106 C105 119.5(4) . . ?
N16 C107 C108 119.9(4) . . ?
N16 C107 C112 120.9(4) . . ?
C108 C107 C112 119.2(4) . . ?
C109 C108 C107 121.0(5) . . ?
C108 C109 C110 120.0(5) . . ?
C111 C110 C109 120.2(5) . . ?
C110 C111 C112 120.7(5) . . ?
N11 C112 C111 119.4(4) . . ?
N11 C112 C107 121.7(4) . . ?
C111 C112 C107 118.8(4) . . ?
N12 C113 C114 119.3(4) . . ?
N12 C113 C118 121.4(4) . . ?
C114 C113 C118 119.3(4) . . ?
C115 C114 C113 120.6(5) . . ?
C114 C115 C116 120.4(5) . . ?
C115 C116 C117 120.0(5) . . ?
C116 C117 C118 120.8(5) . . ?
N13 C118 C117 119.7(4) . . ?
N13 C118 C113 121.4(4) . . ?
C117 C118 C113 118.9(5) . . ?
N14 C119 C120 119.6(5) . . ?
N14 C119 C124 121.6(4) . . ?
C120 C119 C124 118.8(5) . . ?
C121 C120 C119 120.8(5) . . ?
C122 C121 C120 120.4(5) . . ?
C121 C122 C123 120.7(6) . . ?
C122 C123 C124 119.8(6) . . ?
N15 C124 C119 121.5(4) . . ?
N15 C124 C123 119.3(5) . . ?
C119 C124 C123 119.2(5) . . ?
O22 K2 O25 120.38(14) . . ?
O22 K2 O21 61.36(14) . . ?
O25 K2 O21 98.28(17) . . ?
O22 K2 O24 91.84(13) . . ?
O25 K2 O24 143.82(15) . . ?
O21 K2 O24 112.49(17) . . ?
O22 K2 O26 97.41(13) . . ?
O25 K2 O26 60.40(18) . . ?
O21 K2 O26 138.77(16) . . ?
O24 K2 O26 102.43(18) . . ?
O22 K2 O23 132.87(13) . . ?
O25 K2 O23 101.21(15) . . ?
O21 K2 O23 93.59(14) . . ?
O24 K2 O23 59.78(14) . . ?
O26 K2 O23 123.51(12) . . ?
O22 K2 N22 60.20(14) . . ?
O25 K2 N22 119.9(2) . . ?
O21 K2 N22 120.48(16) . . ?
O24 K2 N22 59.91(17) . . ?
O26 K2 N22 60.27(19) . . ?
O23 K2 N22 118.26(15) . . ?
O22 K2 N21 121.40(14) . . ?
O25 K2 N21 60.5(2) . . ?
O21 K2 N21 60.89(16) . . ?
O24 K2 N21 118.52(18) . . ?
O26 K2 N21 119.8(2) . . ?
O23 K2 N21 59.96(15) . . ?
N22 K2 N21 178.08(16) . . ?
C213 N21 C207 110.4(7) . . ?
C213 N21 C201 109.9(6) . . ?
C207 N21 C201 110.8(7) . . ?
C213 N21 K2 108.8(5) . . ?
C207 N21 K2 108.7(4) . . ?
C201 N21 K2 108.2(4) . . ?
C218 N22 C206 111.0(7) . . ?
C218 N22 C212 108.5(7) . . ?
C206 N22 C212 110.3(6) . . ?
C218 N22 K2 110.5(5) . . ?
C206 N22 K2 107.0(4) . . ?
C212 N22 K2 109.6(5) . . ?
C202 O21 C203 110.4(6) . . ?
C202 O21 K2 117.8(4) . . ?
C203 O21 K2 111.6(4) . . ?
C204 O22 C205 111.7(5) . . ?
C204 O22 K2 115.9(4) . . ?
C205 O22 K2 121.3(4) . . ?
C209 O23 C208 111.2(6) . . ?
C209 O23 K2 109.1(4) . . ?
C208 O23 K2 117.8(4) . . ?
C211 O24 C210 111.1(6) . . ?
C211 O24 K2 118.8(5) . . ?
C210 O24 K2 115.9(4) . . ?
C214 O25 C215 114.5(6) . . ?
C214 O25 K2 119.8(5) . . ?
C215 O25 K2 118.0(5) . . ?
C216 O26 C217 113.6(7) . . ?
C216 O26 K2 108.9(5) . . ?
C217 O26 K2 115.5(4) . . ?
N21 C201 C202 113.9(6) . . ?
O21 C202 C201 109.3(6) . . ?
O21 C203 C204 109.0(7) . . ?
O22 C205 C206 109.2(5) . . ?
O22 C204 C203 109.0(6) . . ?
N22 C206 C205 113.4(6) . . ?
N21 C207 C208 113.9(8) . . ?
O23 C208 C207 110.2(6) . . ?
O23 C209 C210 108.9(6) . . ?
O24 C210 C209 110.1(6) . . ?
O24 C211 C212 107.9(7) . . ?
N22 C212 C211 112.7(6) . . ?
N21 C213 C214 113.9(6) . . ?
O25 C214 C213 109.5(6) . . ?
O25 C215 C216 110.9(6) . . ?
O26 C216 C215 109.7(6) . . ?
O26 C217 C218 112.0(6) . . ?
N22 C218 C217 112.9(7) . . ?
O31 K3 O36 122.58(14) . . ?
O31 K3 O33 93.58(12) . . ?
O36 K3 O33 139.15(13) . . ?
O31 K3 O32 60.31(13) . . ?
O36 K3 O32 102.34(13) . . ?
O33 K3 O32 112.73(13) . . ?
O31 K3 O35 101.69(12) . . ?
O36 K3 O35 59.86(14) . . ?
O33 K3 O35 97.47(13) . . ?
O32 K3 O35 144.79(15) . . ?
O31 K3 O34 134.79(12) . . ?
O36 K3 O34 98.25(14) . . ?
O33 K3 O34 59.47(13) . . ?
O32 K3 O34 95.14(15) . . ?
O35 K3 O34 116.31(13) . . ?
O31 K3 N32 120.63(16) . . ?
O36 K3 N32 61.29(17) . . ?
O33 K3 N32 118.67(18) . . ?
O32 K3 N32 61.46(15) . . ?
O35 K3 N32 119.54(15) . . ?
O34 K3 N32 60.57(19) . . ?
O31 K3 N31 59.72(14) . . ?
O36 K3 N31 119.51(15) . . ?
O33 K3 N31 60.26(15) . . ?
O32 K3 N31 118.66(14) . . ?
O35 K3 N31 61.06(13) . . ?
O34 K3 N31 118.41(16) . . ?
N32 K3 N31 178.9(2) . . ?
C307 N31 C313 109.9(6) . . ?
C307 N31 C301 109.8(5) . . ?
C313 N31 C301 110.7(5) . . ?
C307 N31 K3 109.4(3) . . ?
C313 N31 K3 108.3(3) . . ?
C301 N31 K3 108.7(4) . . ?
C312 N32 C318 111.1(7) . . ?
C312 N32 C306 110.4(7) . . ?
C318 N32 C306 110.1(7) . . ?
C312 N32 K3 108.9(4) . . ?
C318 N32 K3 107.6(5) . . ?
C306 N32 K3 108.6(4) . . ?
C302 O31 C303 111.1(5) . . ?
C302 O31 K3 123.0(4) . . ?
C303 O31 K3 116.3(4) . . ?
C304 O32 C305 110.6(6) . . ?
C304 O32 K3 112.9(4) . . ?
C305 O32 K3 115.6(4) . . ?
C309 O33 C308 111.3(6) . . ?
C309 O33 K3 117.7(4) . . ?
C308 O33 K3 118.9(4) . . ?
C311 O34 C310 111.0(6) . . ?
C311 O34 K3 118.8(5) . . ?
C310 O34 K3 113.8(3) . . ?
C315 O35 C314 110.6(6) . . ?
C315 O35 K3 113.5(4) . . ?
C314 O35 K3 116.8(4) . . ?
C317 O36 C316 111.2(6) . . ?
C317 O36 K3 119.3(4) . . ?
C316 O36 K3 117.0(4) . . ?
N31 C301 C302 113.4(5) . . ?
O31 C302 C301 108.7(5) . . ?
O31 C303 C304 109.0(5) . . ?
O32 C304 C303 110.6(6) . . ?
O32 C305 C306 109.2(7) . . ?
N32 C306 C305 113.9(8) . . ?
N31 C307 C308 113.8(5) . . ?
O33 C308 C307 109.5(5) . . ?
O33 C309 C310 110.1(6) . . ?
O34 C310 C309 110.7(5) . . ?
O34 C311 C312 109.6(6) . . ?
N32 C312 C311 115.2(6) . . ?
N31 C313 C314 114.2(7) . . ?
O35 C314 C313 109.2(5) . . ?
O35 C315 C316 110.2(6) . . ?
O36 C316 C315 109.4(6) . . ?
O36 C317 C318 109.7(6) . . ?
N32 C318 C317 114.2(6) . . ?
O45 K4 O41 98.95(13) . . ?
O45 K4 O43 98.52(12) . . ?
O41 K4 O43 97.40(16) . . ?
O45 K4 O46 61.38(12) . . ?
O41 K4 O46 116.84(14) . . ?
O43 K4 O46 141.69(14) . . ?
O45 K4 O42 139.58(14) . . ?
O41 K4 O42 58.74(19) . . ?
O43 K4 O42 116.35(12) . . ?
O46 K4 O42 96.85(14) . . ?
O45 K4 O44 117.99(16) . . ?
O41 K4 O44 137.57(14) . . ?
O43 K4 O44 59.13(18) . . ?
O46 K4 O44 99.69(13) . . ?
O42 K4 O44 98.0(2) . . ?
O45 K4 N41 61.36(15) . . ?
O41 K4 N41 59.6(2) . . ?
O43 K4 N41 61.62(18) . . ?
O46 K4 N41 120.66(14) . . ?
O42 K4 N41 117.2(2) . . ?
O44 K4 N41 119.7(2) . . ?
O45 K4 N42 120.33(16) . . ?
O41 K4 N42 118.4(2) . . ?
O43 K4 N42 118.65(19) . . ?
O46 K4 N42 60.62(14) . . ?
O42 K4 N42 60.8(2) . . ?
O44 K4 N42 61.0(2) . . ?
N41 K4 N42 177.9(2) . . ?
C407 N41 C401 109.9(8) . . ?
C407 N41 C413 110.4(8) . . ?
C401 N41 C413 110.4(7) . . ?
C407 N41 K4 108.2(5) . . ?
C401 N41 K4 109.9(5) . . ?
C413 N41 K4 108.0(5) . . ?
C412 N42 C406 111.6(9) . . ?
C412 N42 C418 110.3(8) . . ?
C406 N42 C418 109.6(9) . . ?
C412 N42 K4 109.0(7) . . ?
C406 N42 K4 106.8(5) . . ?
C418 N42 K4 109.6(4) . . ?
C402 O41 C403 112.6(7) . . ?
C402 O41 K4 121.4(5) . . ?
C403 O41 K4 118.7(5) . . ?
C404 O42 C405 110.5(8) . . ?
C404 O42 K4 112.7(5) . . ?
C405 O42 K4 117.0(6) . . ?
C409 O43 C408 112.8(7) . . ?
C409 O43 K4 117.8(6) . . ?
C408 O43 K4 116.2(4) . . ?
C411 O44 C410 112.4(7) . . ?
C411 O44 K4 119.0(6) . . ?
C410 O44 K4 114.8(4) . . ?
C415 O45 C414 109.2(5) . . ?
C415 O45 K4 115.0(3) . . ?
C414 O45 K4 118.2(4) . . ?
C416 O46 C417 111.6(5) . . ?
C416 O46 K4 111.9(4) . . ?
C417 O46 K4 117.2(4) . . ?
N41 C401 C402 113.4(6) . . ?
O41 C402 C401 108.8(6) . . ?
O41 C403 C404 110.0(7) . . ?
O42 C404 C403 109.9(6) . . ?
C406 C405 O42 110.5(8) . . ?
C405 C406 N42 116.8(9) . . ?
C408 C407 N41 115.1(9) . . ?
C407 C408 O43 111.2(6) . . ?
O43 C409 C410 109.2(6) . . ?
O44 C410 C409 110.9(7) . . ?
O44 C411 C412 109.2(7) . . ?
N42 C412 C411 115.3(7) . . ?
N41 C413 C414 113.2(7) . . ?
O45 C414 C413 108.3(6) . . ?
O45 C415 C416 109.4(4) . . ?
O46 C416 C415 110.0(5) . . ?
O46 C417 C418 109.5(7) . . ?
N42 C418 C417 112.3(8) . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl1 121.21(13) . . ?
C56S C51S Cl1 118.79(13) . . ?
C53S C52S C51S 120.0 . . ?
C53S C52S Cl2 119.08(13) . . ?
C51S C52S Cl2 120.91(13) . . ?
C52S C53S C54S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C54S C55S C56S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl3 120.86(13) . . ?
C66S C61S Cl3 119.14(13) . . ?
C63S C62S C61S 120.0 . . ?
C63S C62S Cl4 119.62(14) . . ?
C61S C62S Cl4 120.35(14) . . ?
C62S C63S C64S 120.0 . . ?
C63S C64S C65S 120.0 . . ?
C66S C65S C64S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C72S C71S C76S 120.0 . . ?
C72S C71S Cl5 120.91(14) . . ?
C76S C71S Cl5 119.08(14) . . ?
C73S C72S C71S 120.0 . . ?
C73S C72S Cl6 119.51(14) . . ?
C71S C72S Cl6 120.47(14) . . ?
C74S C73S C72S 120.0 . . ?
C73S C74S C75S 120.0 . . ?
C76S C75S C74S 120.0 . . ?
C75S C76S C71S 120.0 . . ?
C1S Cl7 Cl8 138.1(3) . 2_675 ?
C2S Cl8 Cl7 154.0(3) . 2_675 ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl7 120.88(16) . . ?
C6S C1S Cl7 118.97(17) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl8 120.44(16) . . ?
C3S C2S Cl8 119.51(16) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl9 120.76(17) . . ?
C16S C11S Cl9 119.14(17) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl10 120.27(17) . . ?
C13S C12S Cl10 119.52(17) . . ?
C15S C13S C12S 120.0 . . ?
C13S C15S C14S 120.0 . . ?
C16S C14S C15S 120.0 . . ?
C14S C16S C11S 120.0 . . ?
C92S C91S C96S 120.0 . . ?
C92S C91S Cl11 120.88(19) . . ?
C96S C91S Cl11 118.9(2) . . ?
C91S C92S C93S 120.0 . . ?
C91S C92S Cl12 120.4(2) . . ?
C93S C92S Cl12 119.3(2) . . ?
C94S C93S C92S 120.0 . . ?
C95S C94S C93S 120.0 . . ?
C94S C95S C96S 120.0 . . ?
C95S C96S C91S 120.0 . . ?
C82S C81S C86S 120.0 . . ?
C82S C81S Cl13 120.94(19) . . ?
C86S C81S Cl13 118.95(19) . . ?
C83S C82S C81S 120.0 . . ?
C83S C82S Cl14 119.2(2) . . ?
C81S C82S Cl14 120.3(2) . . ?
C85S C83S C82S 120.0 . . ?
C83S C85S C84S 120.0 . . ?
C85S C84S C86S 120.0 . . ?
C84S C86S C81S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl15 121.26(17) . . ?
C26S C21S Cl15 118.73(17) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl16 120.80(17) . . ?
C23S C22S Cl16 119.15(17) . . ?
C24S C23S C22S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl17 121.04(17) . . ?
C36S C31S Cl17 118.95(17) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl18 120.3(2) . . ?
C33S C32S Cl18 119.0(2) . . ?
C34S C33S C32S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl19 120.9(2) . . ?
C46S C41S Cl19 118.97(19) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl20 119.3(2) . . ?
C41S C42S Cl20 120.4(2) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C2AS C1AS C6AS 120.0 . . ?
C2AS C1AS Cl21 120.84(19) . . ?
C6AS C1AS Cl21 119.01(19) . . ?
C1AS C2AS C3AS 120.0 . . ?
C1AS C2AS Cl22 120.3(2) . . ?
C3AS C2AS Cl22 119.3(2) . . ?
C4AS C3AS C2AS 120.0 . . ?
C5AS C4AS C3AS 120.0 . . ?
C4AS C5AS C6AS 120.0 . . ?
C5AS C6AS C1AS 120.0 . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl23 120.8(2) . . ?
C06S C01S Cl23 118.8(2) . . ?
C03S C02S C01S 120.0 . . ?
C03S C02S Cl24 119.0(2) . . ?
C01S C02S Cl24 120.2(2) . . ?
C04S C03S C02S 120.0 . . ?
C03S C04S C05S 120.0 . . ?
C04S C05S C06S 120.0 . . ?
C05S C06S C01S 120.0 . . ?

_refine_diff_density_max         3.847
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.130

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_HATNA3Mnacac22CryptK
_database_code_depnum_ccdc_archive 'CCDC 2297647'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6), 2(C6 H4 Cl2), C6 H14, C54 H51 N6 O12 Mn3'
_chemical_formula_sum            'C108 H148 Cl4 K2 Mn3 N10 O24'
_chemical_formula_weight         2355.18

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'
K K 0.2009 0.2494 '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'
Cl Cl 0.1484 0.1585 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.5169(7)
_cell_length_b                   30.5496(12)
_cell_length_c                   24.4406(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.726(4)
_cell_angle_gamma                90
_cell_volume                     11870.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.3780
_cell_measurement_theta_max      22.5590

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             4956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.89701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            89751
_diffrn_reflns_av_unetI/netI     0.2193
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         29.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28876
_reflns_number_gt                11115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

# start Validation Reply Form
_vrf_PLAT026_HATNA3Mnacac22CryptK 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: Sample was low diffracting, difracting limit being 1.08
;
# end Validation Reply Form 
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0886P)²]
 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         28876
_refine_ls_number_parameters     1338
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2531
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5928(3) 0.13668(14) 0.21373(16) 0.0259(8) Uani 1 1 d . U . . .
N2 N 0.6448(3) 0.21320(14) 0.18073(16) 0.0267(8) Uani 1 1 d . U . . .
N3 N 0.5887(3) 0.29420(14) 0.21839(16) 0.0260(8) Uani 1 1 d . U . . .
N4 N 0.4479(3) 0.29298(14) 0.25593(16) 0.0264(8) Uani 1 1 d . U . . .
N5 N 0.3946(2) 0.21175(14) 0.29426(16) 0.0259(8) Uani 1 1 d . U . . .
N6 N 0.4718(3) 0.13580(14) 0.27797(17) 0.0289(8) Uani 1 1 d . U . . .
C1 C 0.5562(3) 0.17330(17) 0.22560(19) 0.0226(9) Uani 1 1 d . U . . .
C2 C 0.5848(3) 0.21484(17) 0.20875(19) 0.0235(9) Uani 1 1 d . U . . .
C3 C 0.5548(3) 0.25500(17) 0.22515(19) 0.0224(9) Uani 1 1 d . U . . .
C4 C 0.4831(3) 0.25411(17) 0.24974(19) 0.0234(9) Uani 1 1 d . U . . .
C5 C 0.4559(3) 0.21355(17) 0.26736(19) 0.0228(9) Uani 1 1 d . U . . .
C6 C 0.4952(3) 0.17287(17) 0.25715(19) 0.0224(9) Uani 1 1 d . U . . .
C7 C 0.5155(3) 0.09789(18) 0.2714(2) 0.0280(10) Uani 1 1 d . U . . .
C8 C 0.5042(3) 0.05847(18) 0.2984(2) 0.0327(12) Uani 1 1 d . U . . .
H8 H 0.4637 0.0574 0.3196 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5500(4) 0.0218(2) 0.2951(2) 0.0403(13) Uani 1 1 d . U . . .
H9 H 0.5413 -0.0043 0.3139 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6098(4) 0.02262(19) 0.2639(2) 0.0369(13) Uani 1 1 d . U . . .
H10 H 0.6417 -0.0029 0.2617 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6226(3) 0.06057(18) 0.2361(2) 0.0313(11) Uani 1 1 d . U . . .
H11 H 0.6631 0.0609 0.2150 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5760(3) 0.09852(17) 0.2391(2) 0.0269(10) Uani 1 1 d . U . . .
C13 C 0.6834(3) 0.25327(17) 0.1752(2) 0.0244(9) Uani 1 1 d . U . . .
C14 C 0.7500(3) 0.25385(18) 0.1494(2) 0.0324(11) Uani 1 1 d . U . . .
H14 H 0.7654 0.2278 0.1335 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7929(3) 0.29253(19) 0.1471(2) 0.0364(12) Uani 1 1 d . U . . .
H15 H 0.8378 0.2928 0.1297 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7709(3) 0.33094(19) 0.1700(2) 0.0347(12) Uani 1 1 d . U . . .
H16 H 0.8021 0.3569 0.1691 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7045(3) 0.33183(18) 0.1941(2) 0.0302(11) Uani 1 1 d . U . . .
H17 H 0.6894 0.3584 0.2091 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6588(3) 0.29275(17) 0.1963(2) 0.0266(10) Uani 1 1 d . U . . .
C19 C 0.3772(3) 0.29118(17) 0.27679(19) 0.0245(9) Uani 1 1 d . U . . .
C20 C 0.3299(3) 0.32958(18) 0.2778(2) 0.0296(11) Uani 1 1 d . U . . .
H20 H 0.3452 0.3560 0.2628 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2613(3) 0.3292(2) 0.3002(2) 0.0344(12) Uani 1 1 d . U . . .
H21 H 0.2304 0.3552 0.3015 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2384(3) 0.28981(19) 0.3209(2) 0.0344(12) Uani 1 1 d . U . . .
H22 H 0.1914 0.2895 0.3363 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2820(3) 0.25086(19) 0.3199(2) 0.0318(11) Uani 1 1 d . U . . .
H23 H 0.2647 0.2246 0.3341 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3524(3) 0.25102(18) 0.2974(2) 0.0253(9) Uani 1 1 d . U . . .
Mn1 Mn 0.65606(5) 0.14542(3) 0.14283(3) 0.0281(2) Uani 1 1 d . U . . .
O1 O 0.7811(2) 0.13529(12) 0.19659(15) 0.0350(8) Uani 1 1 d . U . . .
O2 O 0.6747(2) 0.08034(12) 0.11131(15) 0.0366(8) Uani 1 1 d . U . . .
O3 O 0.6803(2) 0.17401(13) 0.06787(15) 0.0386(8) Uani 1 1 d . U . . .
O4 O 0.5281(2) 0.13874(12) 0.08789(14) 0.0337(8) Uani 1 1 d . U . . .
C25 C 0.3409(5) 0.2222(2) 0.4705(3) 0.068(2) Uani 1 1 d . U . . .
H25A H 0.2812 0.2239 0.4498 0.103 Uiso 1 1 calc R U . . .
H25B H 0.3674 0.2508 0.4694 0.103 Uiso 1 1 calc R U . . .
H25C H 0.3464 0.2140 0.5101 0.103 Uiso 1 1 calc R U . . .
C26 C 0.3838(4) 0.1882(2) 0.4431(2) 0.0515(16) Uani 1 1 d . U . . .
C27 C 0.4704(4) 0.1797(2) 0.4651(3) 0.0558(17) Uani 1 1 d . U . . .
H27 H 0.4998 0.1960 0.4975 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5176(4) 0.1487(2) 0.4429(3) 0.0439(14) Uani 1 1 d . U . . .
C29 C 0.6083(4) 0.1395(2) 0.4743(3) 0.066(2) Uani 1 1 d . U . . .
H29A H 0.6311 0.1173 0.4536 0.099 Uiso 1 1 calc R U . . .
H29B H 0.6113 0.1287 0.5126 0.099 Uiso 1 1 calc R U . . .
H29C H 0.6413 0.1664 0.4771 0.099 Uiso 1 1 calc R U . . .
C30 C 0.2659(5) 0.0065(2) 0.3300(3) 0.064(2) Uani 1 1 d . U . . .
H30A H 0.3137 -0.0003 0.3627 0.096 Uiso 1 1 calc R U . . .
H30B H 0.2664 -0.0134 0.2986 0.096 Uiso 1 1 calc R U . . .
H30C H 0.2133 0.0027 0.3407 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2728(4) 0.0538(2) 0.3113(3) 0.0440(13) Uani 1 1 d . U . . .
C32 C 0.2111(4) 0.0699(2) 0.2659(2) 0.0413(13) Uani 1 1 d . U . . .
H32 H 0.1672 0.0505 0.2476 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2077(4) 0.1125(2) 0.2445(2) 0.0368(12) Uani 1 1 d . U . . .
C34 C 0.1318(3) 0.1248(2) 0.1952(2) 0.0441(15) Uani 1 1 d . U . . .
H34A H 0.1333 0.1563 0.1876 0.066 Uiso 1 1 calc R U . . .
H34B H 0.0798 0.1177 0.2054 0.066 Uiso 1 1 calc R U . . .
H34C H 0.1337 0.1084 0.1612 0.066 Uiso 1 1 calc R U . . .
Mn2 Mn 0.52093(5) 0.35312(3) 0.24255(3) 0.0277(2) Uani 1 1 d . U . . .
O5 O 0.6097(2) 0.35359(12) 0.32644(14) 0.0334(8) Uani 1 1 d . U . . .
O6 O 0.4611(2) 0.40332(12) 0.28153(14) 0.0347(8) Uani 1 1 d . U . . .
O7 O 0.5869(2) 0.40628(12) 0.21553(15) 0.0373(8) Uani 1 1 d . U . . .
O8 O 0.4310(2) 0.36611(13) 0.16123(14) 0.0386(9) Uani 1 1 d . U . . .
C35 C 0.9114(3) 0.1043(2) 0.2490(3) 0.0484(16) Uani 1 1 d . U . . .
H35A H 0.9144 0.1320 0.2695 0.073 Uiso 1 1 calc R U . . .
H35B H 0.9592 0.1022 0.2325 0.073 Uiso 1 1 calc R U . . .
H35C H 0.9134 0.0799 0.2753 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8290(3) 0.1024(2) 0.2014(2) 0.0360(12) Uani 1 1 d . U . . .
C37 C 0.8123(4) 0.0647(2) 0.1668(2) 0.0428(14) Uani 1 1 d . U . . .
H37 H 0.8555 0.0433 0.1730 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7379(4) 0.0557(2) 0.1240(2) 0.0402(13) Uani 1 1 d . U . . .
C39 C 0.7317(4) 0.0134(2) 0.0904(3) 0.070(2) Uani 1 1 d . U . . .
H39A H 0.6766 0.0118 0.0624 0.105 Uiso 1 1 calc R U . . .
H39B H 0.7384 -0.0116 0.1163 0.105 Uiso 1 1 calc R U . . .
H39C H 0.7761 0.0128 0.0707 0.105 Uiso 1 1 calc R U . . .
C40 C 0.6743(4) 0.1895(2) -0.0280(3) 0.0577(18) Uani 1 1 d . U . . .
H40A H 0.7290 0.2026 -0.0094 0.087 Uiso 1 1 calc R U . . .
H40B H 0.6364 0.2120 -0.0492 0.087 Uiso 1 1 calc R U . . .
H40C H 0.6817 0.1665 -0.0542 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6365(4) 0.16955(19) 0.0170(2) 0.0395(13) Uani 1 1 d . U . . .
C42 C 0.5581(4) 0.14855(19) -0.0007(2) 0.0395(13) Uani 1 1 d . U . . .
H42 H 0.5365 0.1435 -0.0404 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5087(3) 0.13436(18) 0.0340(2) 0.0328(11) Uani 1 1 d . U . . .
C44 C 0.4244(4) 0.1136(2) 0.0072(2) 0.0468(16) Uani 1 1 d . U . . .
H44A H 0.3977 0.1054 0.0369 0.070 Uiso 1 1 calc R U . . .
H44B H 0.4323 0.0873 -0.0139 0.070 Uiso 1 1 calc R U . . .
H44C H 0.3885 0.1344 -0.0189 0.070 Uiso 1 1 calc R U . . .
Mn3 Mn 0.37713(5) 0.14224(3) 0.32960(3) 0.0306(2) Uani 1 1 d . U . . .
O9 O 0.4901(2) 0.12840(14) 0.39804(15) 0.0417(9) Uani 1 1 d . U . . .
O10 O 0.3379(2) 0.17009(13) 0.39919(14) 0.0366(8) Uani 1 1 d . U . . .
O11 O 0.3358(2) 0.07591(13) 0.34066(16) 0.0416(9) Uani 1 1 d . U . . .
O12 O 0.2604(2) 0.14274(13) 0.26223(14) 0.0351(8) Uani 1 1 d . U . . .
C45 C 0.7101(4) 0.3825(2) 0.4054(3) 0.0568(19) Uani 1 1 d . U . . .
H45A H 0.7361 0.3541 0.4021 0.085 Uiso 1 1 calc R U . . .
H45B H 0.6984 0.3845 0.4426 0.085 Uiso 1 1 calc R U . . .
H45C H 0.7484 0.4061 0.4017 0.085 Uiso 1 1 calc R U . . .
C46 C 0.6285(4) 0.38666(19) 0.3588(2) 0.0362(13) Uani 1 1 d . U . . .
C47 C 0.5800(4) 0.42487(19) 0.3547(2) 0.0384(13) Uani 1 1 d . U . . .
H47 H 0.6038 0.4485 0.3791 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4992(4) 0.43133(19) 0.3177(2) 0.0356(12) Uani 1 1 d . U . . .
C49 C 0.4533(4) 0.4739(2) 0.3187(3) 0.0581(19) Uani 1 1 d . U . . .
H49A H 0.3984 0.4728 0.2905 0.087 Uiso 1 1 calc R U . . .
H49B H 0.4864 0.4981 0.3096 0.087 Uiso 1 1 calc R U . . .
H49C H 0.4454 0.4785 0.3566 0.087 Uiso 1 1 calc R U . . .
C50 C 0.6049(5) 0.4813(2) 0.1984(3) 0.0609(19) Uani 1 1 d . U . . .
H50A H 0.6596 0.4750 0.2251 0.091 Uiso 1 1 calc R U . . .
H50B H 0.5765 0.5043 0.2142 0.091 Uiso 1 1 calc R U . . .
H50C H 0.6131 0.4912 0.1622 0.091 Uiso 1 1 calc R U . . .
C51 C 0.5508(4) 0.43985(19) 0.1887(2) 0.0413(13) Uani 1 1 d . U . . .
C52 C 0.4698(4) 0.4405(2) 0.1518(2) 0.0475(14) Uani 1 1 d . U . . .
H52 H 0.4494 0.4674 0.1339 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4163(4) 0.4035(2) 0.1393(2) 0.0419(13) Uani 1 1 d . U . . .
C54 C 0.3338(4) 0.4084(2) 0.0938(3) 0.067(2) Uani 1 1 d . U . . .
H54A H 0.3031 0.3805 0.0892 0.100 Uiso 1 1 calc R U . . .
H54B H 0.3449 0.4165 0.0577 0.100 Uiso 1 1 calc R U . . .
H54C H 0.2998 0.4312 0.1051 0.100 Uiso 1 1 calc R U . . .
K21 K 0.10827(7) 0.17090(4) 0.05732(5) 0.0358(3) Uani 1 1 d . U . . .
N21 N 0.2518(3) 0.23199(18) 0.10135(18) 0.0457(9) Uani 1 1 d . U . . .
N22 N -0.0314(3) 0.10640(19) 0.0167(2) 0.0514(9) Uani 1 1 d . U . . .
O21 O 0.2755(2) 0.13789(15) 0.09323(15) 0.0456(9) Uani 1 1 d . U . . .
O22 O 0.1414(3) 0.07873(14) 0.06974(16) 0.0497(9) Uani 1 1 d . U . . .
O23 O 0.1010(3) 0.23083(14) 0.14410(15) 0.0454(9) Uani 1 1 d . U . . .
O24 O -0.0428(2) 0.18186(15) 0.09002(16) 0.0510(9) Uani 1 1 d . U . . .
O25 O 0.1351(2) 0.23903(14) -0.01445(14) 0.0447(9) Uani 1 1 d . U . . .
O26 O 0.0256(2) 0.16900(15) -0.05661(15) 0.0481(9) Uani 1 1 d . U . . .
C201 C 0.3335(4) 0.2089(2) 0.1079(2) 0.0511(13) Uani 1 1 d . U . . .
H20A H 0.3450 0.2072 0.0703 0.061 Uiso 1 1 calc R U . . .
H20B H 0.3789 0.2265 0.1331 0.061 Uiso 1 1 calc R U . . .
C202 C 0.3363(4) 0.1638(2) 0.1318(2) 0.0545(15) Uani 1 1 d . U . . .
H20C H 0.3931 0.1511 0.1371 0.065 Uiso 1 1 calc R U . . .
H20D H 0.3240 0.1648 0.1692 0.065 Uiso 1 1 calc R U . . .
C203 C 0.2870(4) 0.0927(2) 0.1090(3) 0.0570(15) Uani 1 1 d . U . . .
H20E H 0.2806 0.0886 0.1478 0.068 Uiso 1 1 calc R U . . .
H20F H 0.3443 0.0832 0.1091 0.068 Uiso 1 1 calc R U . . .
C204 C 0.2228(4) 0.0654(2) 0.0675(3) 0.0580(15) Uani 1 1 d . U . . .
H20G H 0.2288 0.0695 0.0286 0.070 Uiso 1 1 calc R U . . .
H20H H 0.2314 0.0340 0.0775 0.070 Uiso 1 1 calc R U . . .
C205 C 0.0773(4) 0.0476(2) 0.0435(3) 0.0619(16) Uani 1 1 d . U . . .
H20I H 0.0884 0.0194 0.0642 0.074 Uiso 1 1 calc R U . . .
H20J H 0.0783 0.0424 0.0037 0.074 Uiso 1 1 calc R U . . .
C206 C -0.0084(4) 0.0648(2) 0.0446(3) 0.0622(14) Uani 1 1 d . U . . .
H20K H -0.0515 0.0429 0.0264 0.075 Uiso 1 1 calc R U . . .
H20L H -0.0096 0.0677 0.0848 0.075 Uiso 1 1 calc R U . . .
C207 C 0.2476(4) 0.2485(2) 0.1574(2) 0.0529(15) Uani 1 1 d . U . . .
H20M H 0.2895 0.2722 0.1695 0.063 Uiso 1 1 calc R U . . .
H20N H 0.2634 0.2245 0.1855 0.063 Uiso 1 1 calc R U . . .
C208 C 0.1627(4) 0.2657(2) 0.1585(2) 0.0501(14) Uani 1 1 d . U . . .
H20O H 0.1654 0.2772 0.1968 0.060 Uiso 1 1 calc R U . . .
H20P H 0.1461 0.2899 0.1308 0.060 Uiso 1 1 calc R U . . .
C209 C 0.0200(4) 0.2459(2) 0.1409(3) 0.0546(14) Uani 1 1 d . U . . .
H20Q H -0.0016 0.2633 0.1059 0.066 Uiso 1 1 calc R U . . .
H20R H 0.0213 0.2649 0.1740 0.066 Uiso 1 1 calc R U . . .
C210 C -0.0368(4) 0.2073(2) 0.1406(3) 0.0528(15) Uani 1 1 d . U . . .
H21A H -0.0137 0.1891 0.1747 0.063 Uiso 1 1 calc R U . . .
H21B H -0.0933 0.2177 0.1413 0.063 Uiso 1 1 calc R U . . .
C211 C -0.0937(4) 0.1442(2) 0.0873(3) 0.0556(16) Uani 1 1 d . U . . .
H21C H -0.1481 0.1524 0.0940 0.067 Uiso 1 1 calc R U . . .
H21D H -0.0653 0.1231 0.1172 0.067 Uiso 1 1 calc R U . . .
C212 C -0.1085(4) 0.1233(3) 0.0294(3) 0.0643(17) Uani 1 1 d . U . . .
H21E H -0.1487 0.0988 0.0266 0.077 Uiso 1 1 calc R U . . .
H21F H -0.1350 0.1451 0.0001 0.077 Uiso 1 1 calc R U . . .
C213 C 0.2443(4) 0.2694(2) 0.0610(2) 0.0540(15) Uani 1 1 d . U . . .
H21G H 0.2988 0.2850 0.0693 0.065 Uiso 1 1 calc R U . . .
H21H H 0.2016 0.2901 0.0671 0.065 Uiso 1 1 calc R U . . .
C214 C 0.2197(4) 0.2549(2) -0.0007(2) 0.0482(15) Uani 1 1 d . U . . .
H21I H 0.2239 0.2798 -0.0256 0.058 Uiso 1 1 calc R U . . .
H21J H 0.2580 0.2314 -0.0065 0.058 Uiso 1 1 calc R U . . .
C215 C 0.1057(4) 0.2293(2) -0.0744(2) 0.0492(15) Uani 1 1 d . U . . .
H21K H 0.1450 0.2087 -0.0853 0.059 Uiso 1 1 calc R U . . .
H21L H 0.1037 0.2565 -0.0967 0.059 Uiso 1 1 calc R U . . .
C216 C 0.0209(4) 0.2096(2) -0.0874(2) 0.0557(16) Uani 1 1 d . U . . .
H21M H -0.0185 0.2299 -0.0761 0.067 Uiso 1 1 calc R U . . .
H21N H -0.0004 0.2041 -0.1287 0.067 Uiso 1 1 calc R U . . .
C217 C -0.0511(4) 0.1441(2) -0.0760(2) 0.0557(16) Uani 1 1 d . U . . .
H21O H -0.0627 0.1385 -0.1173 0.067 Uiso 1 1 calc R U . . .
H21P H -0.0987 0.1612 -0.0696 0.067 Uiso 1 1 calc R U . . .
C218 C -0.0434(4) 0.1019(2) -0.0448(2) 0.0549(14) Uani 1 1 d . U . . .
H21Q H -0.0948 0.0844 -0.0609 0.066 Uiso 1 1 calc R U . . .
H21R H 0.0048 0.0854 -0.0513 0.066 Uiso 1 1 calc R U . . .
K31 K 0.54394(7) 0.66148(4) 0.08866(5) 0.0309(3) Uani 1 1 d . U . . .
N31 N 0.6326(3) 0.74153(17) 0.14075(18) 0.0442(8) Uani 1 1 d . U . . .
N32 N 0.4509(3) 0.58431(17) 0.02805(19) 0.0464(9) Uani 1 1 d . U . . .
O31 O 0.7208(2) 0.66011(15) 0.12856(16) 0.0502(9) Uani 1 1 d . U . . .
O32 O 0.6287(3) 0.58088(14) 0.10097(16) 0.0529(9) Uani 1 1 d . U . . .
O33 O 0.4941(2) 0.70302(13) 0.17852(15) 0.0414(8) Uani 1 1 d . U . . .
O34 O 0.3918(2) 0.63924(15) 0.10660(16) 0.0470(9) Uani 1 1 d . U . . .
O35 O 0.5016(2) 0.73895(13) 0.02647(15) 0.0423(8) Uani 1 1 d . U . . .
O36 O 0.5105(2) 0.65557(13) -0.03165(14) 0.0383(8) Uani 1 1 d . U . . .
C301 C 0.7239(4) 0.7365(2) 0.1479(3) 0.0541(13) Uani 1 1 d . U . . .
H30D H 0.7542 0.7592 0.1746 0.065 Uiso 1 1 calc R U . . .
H30E H 0.7356 0.7417 0.1107 0.065 Uiso 1 1 calc R U . . .
C302 C 0.7577(4) 0.6928(2) 0.1694(2) 0.0566(15) Uani 1 1 d . U . . .
H30F H 0.8196 0.6925 0.1763 0.068 Uiso 1 1 calc R U . . .
H30G H 0.7445 0.6866 0.2058 0.068 Uiso 1 1 calc R U . . .
C303 C 0.7561(4) 0.6176(2) 0.1481(3) 0.0641(17) Uani 1 1 d . U . . .
H30H H 0.7458 0.6106 0.1852 0.077 Uiso 1 1 calc R U . . .
H30I H 0.8176 0.6180 0.1531 0.077 Uiso 1 1 calc R U . . .
C304 C 0.7161(4) 0.5838(2) 0.1053(3) 0.0646(16) Uani 1 1 d . U . . .
H30J H 0.7242 0.5917 0.0678 0.077 Uiso 1 1 calc R U . . .
H30K H 0.7431 0.5551 0.1167 0.077 Uiso 1 1 calc R U . . .
C305 C 0.5889(5) 0.5457(2) 0.0641(3) 0.0590(15) Uani 1 1 d . U . . .
H30L H 0.6135 0.5174 0.0802 0.071 Uiso 1 1 calc R U . . .
H30M H 0.5996 0.5493 0.0264 0.071 Uiso 1 1 calc R U . . .
C306 C 0.4953(5) 0.5453(2) 0.0572(3) 0.0585(14) Uani 1 1 d . U . . .
H30N H 0.4709 0.5189 0.0354 0.070 Uiso 1 1 calc R U . . .
H30O H 0.4854 0.5430 0.0953 0.070 Uiso 1 1 calc R U . . .
C307 C 0.6158(4) 0.7490(2) 0.1964(2) 0.0525(14) Uani 1 1 d . U . . .
H30P H 0.6369 0.7784 0.2105 0.063 Uiso 1 1 calc R U . . .
H30Q H 0.6476 0.7272 0.2239 0.063 Uiso 1 1 calc R U . . .
C308 C 0.5249(4) 0.7460(2) 0.1950(3) 0.0522(14) Uani 1 1 d . U . . .
H30R H 0.5179 0.7529 0.2330 0.063 Uiso 1 1 calc R U . . .
H30S H 0.4921 0.7676 0.1676 0.063 Uiso 1 1 calc R U . . .
C309 C 0.4059(4) 0.7000(2) 0.1706(3) 0.0475(13) Uani 1 1 d . U . . .
H30T H 0.3765 0.7188 0.1383 0.057 Uiso 1 1 calc R U . . .
H30U H 0.3916 0.7106 0.2051 0.057 Uiso 1 1 calc R U . . .
C310 C 0.3771(4) 0.6539(2) 0.1590(2) 0.0443(13) Uani 1 1 d . U . . .
H31A H 0.4080 0.6349 0.1906 0.053 Uiso 1 1 calc R U . . .
H31B H 0.3164 0.6519 0.1564 0.053 Uiso 1 1 calc R U . . .
C311 C 0.3576(4) 0.5968(2) 0.0923(3) 0.0617(17) Uani 1 1 d . U . . .
H31C H 0.2976 0.5965 0.0922 0.074 Uiso 1 1 calc R U . . .
H31D H 0.3881 0.5753 0.1207 0.074 Uiso 1 1 calc R U . . .
C312 C 0.3658(4) 0.5846(3) 0.0337(3) 0.0626(16) Uani 1 1 d . U . . .
H31E H 0.3412 0.5552 0.0238 0.075 Uiso 1 1 calc R U . . .
H31F H 0.3321 0.6055 0.0056 0.075 Uiso 1 1 calc R U . . .
C313 C 0.5996(4) 0.7785(2) 0.1005(2) 0.0510(15) Uani 1 1 d . U . . .
H31G H 0.6424 0.8019 0.1062 0.061 Uiso 1 1 calc R U . . .
H31H H 0.5487 0.7908 0.1087 0.061 Uiso 1 1 calc R U . . .
C314 C 0.5776(4) 0.7630(2) 0.0386(2) 0.0474(13) Uani 1 1 d . U . . .
H31I H 0.5712 0.7885 0.0129 0.057 Uiso 1 1 calc R U . . .
H31J H 0.6234 0.7443 0.0326 0.057 Uiso 1 1 calc R U . . .
C315 C 0.4651(4) 0.7321(2) -0.0339(2) 0.0505(15) Uani 1 1 d . U . . .
H31K H 0.4662 0.7600 -0.0542 0.061 Uiso 1 1 calc R U . . .
H31L H 0.4056 0.7232 -0.0406 0.061 Uiso 1 1 calc R U . . .
C316 C 0.5112(4) 0.6976(2) -0.0578(2) 0.0472(14) Uani 1 1 d . U . . .
H31M H 0.4848 0.6949 -0.0992 0.057 Uiso 1 1 calc R U . . .
H31N H 0.5702 0.7071 -0.0523 0.057 Uiso 1 1 calc R U . . .
C317 C 0.4382(4) 0.6303(2) -0.0577(2) 0.0440(14) Uani 1 1 d . U . . .
H31O H 0.4305 0.6288 -0.0993 0.053 Uiso 1 1 calc R U . . .
H31P H 0.3874 0.6439 -0.0508 0.053 Uiso 1 1 calc R U . . .
C318 C 0.4507(4) 0.5849(2) -0.0324(2) 0.0477(14) Uani 1 1 d . U . . .
H31Q H 0.4051 0.5656 -0.0542 0.057 Uiso 1 1 calc R U . . .
H31R H 0.5048 0.5730 -0.0360 0.057 Uiso 1 1 calc R U . . .
Cl41 Cl 0.27907(15) 0.91613(8) 0.09904(12) 0.1138(9) Uani 1 1 d . U . . .
Cl42 Cl 0.32284(12) 0.98824(8) 0.19460(8) 0.0802(7) Uani 1 1 d . U . . .
C41S C 0.3598(2) 0.95295(13) 0.10213(19) 0.0561(14) Uani 1 1 d G U . . .
C42S C 0.3791(2) 0.98437(14) 0.14484(15) 0.0442(13) Uani 1 1 d G U . . .
C43S C 0.4444(3) 1.01372(12) 0.14768(15) 0.0481(14) Uani 1 1 d G U . . .
H43S H 0.4576 1.0352 0.1769 0.058 Uiso 1 1 calc R U . . .
C44S C 0.4904(2) 1.01167(14) 0.10781(19) 0.0573(16) Uani 1 1 d G U . . .
H44S H 0.5350 1.0317 0.1098 0.069 Uiso 1 1 calc R U . . .
C45S C 0.4711(3) 0.98025(16) 0.06510(16) 0.0716(18) Uani 1 1 d G U . . .
H45S H 0.5025 0.9788 0.0378 0.086 Uiso 1 1 calc R U . . .
C46S C 0.4057(3) 0.95089(14) 0.06226(16) 0.0722(18) Uani 1 1 d G U . . .
H46S H 0.3925 0.9294 0.0331 0.087 Uiso 1 1 calc R U . . .
Cl51 Cl 0.83223(15) 0.37013(6) 0.05250(8) 0.0778(6) Uani 1 1 d . U . . .
Cl52 Cl 0.78900(12) 0.45269(6) 0.11723(7) 0.0622(5) Uani 1 1 d . U . . .
C51S C 0.8495(3) 0.42252(11) 0.03043(18) 0.0534(15) Uani 1 1 d G U . . .
C52S C 0.8348(3) 0.45879(15) 0.06073(15) 0.0498(14) Uani 1 1 d G U . . .
C53S C 0.8529(3) 0.50054(12) 0.04476(18) 0.069(2) Uani 1 1 d G U . . .
H53S H 0.8429 0.5253 0.0655 0.083 Uiso 1 1 calc R U . . .
C54S C 0.8857(3) 0.50603(11) -0.0015(2) 0.086(3) Uani 1 1 d G U . . .
H54S H 0.8981 0.5346 -0.0124 0.104 Uiso 1 1 calc R U . . .
C55S C 0.9004(3) 0.46976(15) -0.03181(17) 0.069(2) Uani 1 1 d G U . . .
H55S H 0.9228 0.4735 -0.0634 0.082 Uiso 1 1 calc R U . . .
C56S C 0.8823(3) 0.42801(12) -0.01584(17) 0.0626(18) Uani 1 1 d G U . . .
H56S H 0.8923 0.4032 -0.0365 0.075 Uiso 1 1 calc R U . . .
C61S C 0.5972(9) 0.8959(4) 0.1793(4) 0.162(5) Uani 1 1 d . U . . .
H61A H 0.6066 0.8763 0.1499 0.242 Uiso 1 1 calc R U . . .
H61B H 0.6510 0.9021 0.2072 0.242 Uiso 1 1 calc R U . . .
H61C H 0.5723 0.9233 0.1617 0.242 Uiso 1 1 calc R U . . .
C62S C 0.5347(8) 0.8731(4) 0.2104(4) 0.139(4) Uani 1 1 d . U . . .
H62A H 0.4802 0.8668 0.1825 0.167 Uiso 1 1 calc R U . . .
H62B H 0.5590 0.8451 0.2277 0.167 Uiso 1 1 calc R U . . .
C63S C 0.5223(6) 0.9010(3) 0.2524(4) 0.102(3) Uani 1 1 d . U . . .
H63A H 0.4910 0.9272 0.2341 0.122 Uiso 1 1 calc R U . . .
H63B H 0.5777 0.9110 0.2762 0.122 Uiso 1 1 calc R U . . .
C64S C 0.4720(6) 0.8787(3) 0.2921(5) 0.120(3) Uani 1 1 d . U . . .
H64A H 0.4195 0.8661 0.2676 0.144 Uiso 1 1 calc R U . . .
H64B H 0.5062 0.8542 0.3127 0.144 Uiso 1 1 calc R U . . .
C65S C 0.4493(8) 0.9083(4) 0.3352(5) 0.147(4) Uani 1 1 d . U . . .
H65A H 0.5016 0.9233 0.3565 0.176 Uiso 1 1 calc R U . . .
H65B H 0.4114 0.9313 0.3137 0.176 Uiso 1 1 calc R U . . .
C66S C 0.4104(8) 0.8907(4) 0.3765(5) 0.167(5) Uani 1 1 d . U . . .
H66A H 0.4005 0.9144 0.4010 0.251 Uiso 1 1 calc R U . . .
H66B H 0.4476 0.8688 0.3997 0.251 Uiso 1 1 calc R U . . .
H66C H 0.3567 0.8771 0.3568 0.251 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.340(6) . ?
N1 C12 1.383(6) . ?
N1 Mn1 2.269(4) . ?
N2 C2 1.350(6) . ?
N2 C13 1.404(6) . ?
N2 Mn1 2.297(4) . ?
N3 C3 1.351(6) . ?
N3 C18 1.404(6) . ?
N3 Mn2 2.280(4) . ?
N4 C4 1.349(6) . ?
N4 C19 1.396(6) . ?
N4 Mn2 2.270(4) . ?
N5 C5 1.349(6) . ?
N5 C24 1.400(6) . ?
N5 Mn3 2.340(4) . ?
N6 C6 1.340(6) . ?
N6 C7 1.396(7) . ?
N6 Mn3 2.269(4) . ?
C1 C6 1.425(7) . ?
C1 C2 1.452(7) . ?
C2 C3 1.421(7) . ?
C3 C4 1.465(7) . ?
C4 C5 1.424(7) . ?
C5 C6 1.455(7) . ?
C7 C8 1.410(7) . ?
C7 C12 1.432(7) . ?
C8 C9 1.366(7) . ?
C9 C10 1.403(8) . ?
C10 C11 1.388(7) . ?
C11 C12 1.404(7) . ?
C13 C14 1.408(7) . ?
C13 C18 1.414(7) . ?
C14 C15 1.386(7) . ?
C15 C16 1.390(8) . ?
C16 C17 1.378(7) . ?
C17 C18 1.422(7) . ?
C19 C20 1.414(7) . ?
C19 C24 1.428(7) . ?
C20 C21 1.386(7) . ?
C21 C22 1.396(8) . ?
C22 C23 1.395(7) . ?
C23 C24 1.415(7) . ?
Mn1 O1 2.149(3) . ?
Mn1 O3 2.162(4) . ?
Mn1 O2 2.184(4) . ?
Mn1 O4 2.184(3) . ?
O1 C36 1.265(6) . ?
O2 C38 1.256(6) . ?
O3 C41 1.266(6) . ?
O4 C43 1.275(6) . ?
C25 C26 1.512(9) . ?
C26 O10 1.262(6) . ?
C26 C27 1.409(8) . ?
C27 C28 1.423(9) . ?
C28 O9 1.235(7) . ?
C28 C29 1.513(8) . ?
C30 C31 1.530(8) . ?
C31 O11 1.283(7) . ?
C31 C32 1.380(8) . ?
C32 C33 1.396(8) . ?
C33 O12 1.263(6) . ?
C33 C34 1.532(7) . ?
Mn2 O7 2.157(4) . ?
Mn2 O8 2.171(3) . ?
Mn2 O5 2.174(3) . ?
Mn2 O6 2.178(4) . ?
O5 C46 1.269(6) . ?
O6 C48 1.268(6) . ?
O7 C51 1.275(6) . ?
O8 C53 1.258(7) . ?
C35 C36 1.534(7) . ?
C36 C37 1.409(8) . ?
C37 C38 1.409(8) . ?
C38 C39 1.518(8) . ?
C40 C41 1.530(8) . ?
C41 C42 1.403(8) . ?
C42 C43 1.396(8) . ?
C43 C44 1.510(7) . ?
Mn3 O10 2.152(4) . ?
Mn3 O12 2.169(3) . ?
Mn3 O11 2.179(4) . ?
Mn3 O9 2.183(3) . ?
C45 C46 1.516(7) . ?
C46 C47 1.404(8) . ?
C47 C48 1.409(8) . ?
C48 C49 1.508(8) . ?
C50 C51 1.530(8) . ?
C51 C52 1.396(8) . ?
C52 C53 1.415(9) . ?
C53 C54 1.515(8) . ?
K21 O26 2.750(4) . ?
K21 O23 2.829(4) . ?
K21 O25 2.833(4) . ?
K21 O24 2.839(4) . ?
K21 O21 2.846(4) . ?
K21 O22 2.869(5) . ?
K21 N21 2.980(5) . ?
K21 N22 2.992(5) . ?
N21 C207 1.480(7) . ?
N21 C213 1.491(8) . ?
N21 C201 1.491(8) . ?
N22 C206 1.443(8) . ?
N22 C218 1.470(7) . ?
N22 C212 1.481(8) . ?
O21 C202 1.419(7) . ?
O21 C203 1.433(8) . ?
O22 C204 1.420(7) . ?
O22 C205 1.438(7) . ?
O23 C209 1.398(7) . ?
O23 C208 1.450(7) . ?
O24 C211 1.416(8) . ?
O24 C210 1.441(7) . ?
O25 C214 1.431(7) . ?
O25 C215 1.445(6) . ?
O26 C216 1.442(7) . ?
O26 C217 1.443(7) . ?
C201 C202 1.491(9) . ?
C203 C204 1.506(9) . ?
C205 C206 1.518(9) . ?
C207 C208 1.503(8) . ?
C209 C210 1.504(9) . ?
C211 C212 1.512(8) . ?
C213 C214 1.518(8) . ?
C215 C216 1.478(8) . ?
C217 C218 1.486(9) . ?
K31 O34 2.750(4) . ?
K31 O35 2.797(4) . ?
K31 O32 2.808(4) . ?
K31 O31 2.818(4) . ?
K31 O33 2.844(4) . ?
K31 O36 2.847(4) . ?
K31 N31 2.956(5) . ?
K31 N32 2.980(5) . ?
K31 C314 3.433(6) . ?
N31 C301 1.479(7) . ?
N31 C307 1.479(7) . ?
N31 C313 1.500(7) . ?
N32 C312 1.449(8) . ?
N32 C318 1.476(7) . ?
N32 C306 1.478(8) . ?
O31 C302 1.427(7) . ?
O31 C303 1.450(8) . ?
O32 C304 1.422(8) . ?
O32 C305 1.441(7) . ?
O33 C309 1.421(7) . ?
O33 C308 1.426(7) . ?
O34 C311 1.420(8) . ?
O34 C310 1.437(7) . ?
O35 C314 1.415(7) . ?
O35 C315 1.449(6) . ?
O36 C317 1.421(6) . ?
O36 C316 1.436(7) . ?
C301 C302 1.487(9) . ?
C303 C304 1.490(9) . ?
C305 C306 1.510(9) . ?
C307 C308 1.495(8) . ?
C309 C310 1.488(8) . ?
C311 C312 1.521(9) . ?
C313 C314 1.531(8) . ?
C315 C316 1.507(8) . ?
C317 C318 1.511(8) . ?
Cl41 C41S 1.730(4) . ?
Cl42 C42S 1.723(4) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl51 C51S 1.737(4) . ?
Cl52 C52S 1.755(4) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
C61S C62S 1.598(16) . ?
C62S C63S 1.390(12) . ?
C63S C64S 1.592(13) . ?
C64S C65S 1.510(14) . ?
C65S C66S 1.439(14) . ?

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
C1 N1 C12 116.8(4) . . ?
C1 N1 Mn1 113.3(3) . . ?
C12 N1 Mn1 129.1(3) . . ?
C2 N2 C13 115.6(4) . . ?
C2 N2 Mn1 112.9(3) . . ?
C13 N2 Mn1 131.2(3) . . ?
C3 N3 C18 115.6(4) . . ?
C3 N3 Mn2 114.8(3) . . ?
C18 N3 Mn2 129.7(3) . . ?
C4 N4 C19 115.8(5) . . ?
C4 N4 Mn2 115.7(3) . . ?
C19 N4 Mn2 127.9(3) . . ?
C5 N5 C24 116.3(4) . . ?
C5 N5 Mn3 113.6(3) . . ?
C24 N5 Mn3 130.1(3) . . ?
C6 N6 C7 116.5(4) . . ?
C6 N6 Mn3 116.8(3) . . ?
C7 N6 Mn3 126.3(3) . . ?
N1 C1 C6 122.4(5) . . ?
N1 C1 C2 117.9(5) . . ?
C6 C1 C2 119.6(5) . . ?
N2 C2 C3 122.4(5) . . ?
N2 C2 C1 116.8(5) . . ?
C3 C2 C1 120.6(5) . . ?
N3 C3 C2 122.9(5) . . ?
N3 C3 C4 118.3(5) . . ?
C2 C3 C4 118.8(5) . . ?
N4 C4 C5 123.4(5) . . ?
N4 C4 C3 116.8(5) . . ?
C5 C4 C3 119.8(5) . . ?
N5 C5 C4 121.5(5) . . ?
N5 C5 C6 118.5(5) . . ?
C4 C5 C6 119.9(5) . . ?
N6 C6 C1 122.1(5) . . ?
N6 C6 C5 117.9(5) . . ?
C1 C6 C5 119.9(5) . . ?
N6 C7 C8 121.1(5) . . ?
N6 C7 C12 120.8(5) . . ?
C8 C7 C12 118.0(5) . . ?
C9 C8 C7 121.8(5) . . ?
C8 C9 C10 120.0(6) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C12 120.5(5) . . ?
N1 C12 C11 119.6(5) . . ?
N1 C12 C7 120.8(5) . . ?
C11 C12 C7 119.4(5) . . ?
N2 C13 C14 119.0(5) . . ?
N2 C13 C18 121.7(5) . . ?
C14 C13 C18 119.3(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 120.8(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 119.5(5) . . ?
N3 C18 C13 121.0(5) . . ?
N3 C18 C17 119.4(5) . . ?
C13 C18 C17 119.6(5) . . ?
N4 C19 C20 119.7(5) . . ?
N4 C19 C24 120.7(5) . . ?
C20 C19 C24 119.6(5) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 118.8(5) . . ?
C23 C22 C21 122.4(5) . . ?
C22 C23 C24 119.1(5) . . ?
N5 C24 C23 119.5(5) . . ?
N5 C24 C19 121.5(5) . . ?
C23 C24 C19 119.0(5) . . ?
O1 Mn1 O3 102.02(14) . . ?
O1 Mn1 O2 83.15(14) . . ?
O3 Mn1 O2 89.58(15) . . ?
O1 Mn1 O4 166.37(15) . . ?
O3 Mn1 O4 83.51(14) . . ?
O2 Mn1 O4 84.46(14) . . ?
O1 Mn1 N1 94.69(14) . . ?
O3 Mn1 N1 157.48(15) . . ?
O2 Mn1 N1 107.49(15) . . ?
O4 Mn1 N1 83.66(13) . . ?
O1 Mn1 N2 93.03(14) . . ?
O3 Mn1 N2 91.79(15) . . ?
O2 Mn1 N2 176.13(14) . . ?
O4 Mn1 N2 99.29(14) . . ?
N1 Mn1 N2 72.16(15) . . ?
C36 O1 Mn1 130.1(3) . . ?
C38 O2 Mn1 130.2(3) . . ?
C41 O3 Mn1 127.0(4) . . ?
C43 O4 Mn1 125.1(3) . . ?
O10 C26 C27 123.8(6) . . ?
O10 C26 C25 115.7(6) . . ?
C27 C26 C25 120.4(6) . . ?
C26 C27 C28 125.6(6) . . ?
O9 C28 C27 124.4(5) . . ?
O9 C28 C29 115.6(6) . . ?
C27 C28 C29 120.0(6) . . ?
O11 C31 C32 124.9(6) . . ?
O11 C31 C30 116.4(5) . . ?
C32 C31 C30 118.6(6) . . ?
C31 C32 C33 125.4(6) . . ?
O12 C33 C32 126.8(5) . . ?
O12 C33 C34 115.5(5) . . ?
C32 C33 C34 117.7(5) . . ?
O7 Mn2 O8 81.91(14) . . ?
O7 Mn2 O5 90.92(14) . . ?
O8 Mn2 O5 168.98(15) . . ?
O7 Mn2 O6 86.02(14) . . ?
O8 Mn2 O6 89.58(14) . . ?
O5 Mn2 O6 81.54(13) . . ?
O7 Mn2 N4 170.43(14) . . ?
O8 Mn2 N4 91.23(14) . . ?
O5 Mn2 N4 96.80(14) . . ?
O6 Mn2 N4 100.67(15) . . ?
O7 Mn2 N3 101.00(15) . . ?
O8 Mn2 N3 99.75(14) . . ?
O5 Mn2 N3 89.79(14) . . ?
O6 Mn2 N3 168.98(14) . . ?
N4 Mn2 N3 73.48(15) . . ?
C46 O5 Mn2 125.6(3) . . ?
C48 O6 Mn2 125.6(4) . . ?
C51 O7 Mn2 123.9(4) . . ?
C53 O8 Mn2 124.2(4) . . ?
O1 C36 C37 125.3(5) . . ?
O1 C36 C35 116.3(5) . . ?
C37 C36 C35 118.4(5) . . ?
C38 C37 C36 126.5(6) . . ?
O2 C38 C37 124.4(5) . . ?
O2 C38 C39 116.5(5) . . ?
C37 C38 C39 119.1(5) . . ?
O3 C41 C42 125.8(5) . . ?
O3 C41 C40 115.3(5) . . ?
C42 C41 C40 118.8(5) . . ?
C43 C42 C41 126.6(5) . . ?
O4 C43 C42 124.8(5) . . ?
O4 C43 C44 115.9(5) . . ?
C42 C43 C44 119.3(5) . . ?
O10 Mn3 O12 101.61(14) . . ?
O10 Mn3 O11 95.63(15) . . ?
O12 Mn3 O11 81.77(14) . . ?
O10 Mn3 O9 81.29(14) . . ?
O12 Mn3 O9 169.09(16) . . ?
O11 Mn3 O9 87.49(15) . . ?
O10 Mn3 N6 150.94(15) . . ?
O12 Mn3 N6 100.56(14) . . ?
O11 Mn3 N6 105.96(16) . . ?
O9 Mn3 N6 80.48(14) . . ?
O10 Mn3 N5 91.52(15) . . ?
O12 Mn3 N5 83.50(14) . . ?
O11 Mn3 N5 164.65(14) . . ?
O9 Mn3 N5 107.05(15) . . ?
N6 Mn3 N5 72.58(15) . . ?
C28 O9 Mn3 128.0(4) . . ?
C26 O10 Mn3 127.3(4) . . ?
C31 O11 Mn3 130.8(4) . . ?
C33 O12 Mn3 130.0(4) . . ?
O5 C46 C47 125.4(5) . . ?
O5 C46 C45 114.7(5) . . ?
C47 C46 C45 119.8(5) . . ?
C46 C47 C48 125.8(5) . . ?
O6 C48 C47 123.9(5) . . ?
O6 C48 C49 115.9(5) . . ?
C47 C48 C49 120.2(5) . . ?
O7 C51 C52 125.2(6) . . ?
O7 C51 C50 114.5(5) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C52 C53 124.2(6) . . ?
O8 C53 C52 126.6(5) . . ?
O8 C53 C54 115.6(6) . . ?
C52 C53 C54 117.8(6) . . ?
O26 K21 O23 131.50(13) . . ?
O26 K21 O25 60.43(12) . . ?
O23 K21 O25 91.96(12) . . ?
O26 K21 O24 93.12(12) . . ?
O23 K21 O24 59.57(12) . . ?
O25 K21 O24 112.61(13) . . ?
O26 K21 O21 118.61(12) . . ?
O23 K21 O21 103.47(12) . . ?
O25 K21 O21 98.62(12) . . ?
O24 K21 O21 143.95(12) . . ?
O26 K21 O22 96.58(12) . . ?
O23 K21 O22 126.98(12) . . ?
O25 K21 O22 136.83(12) . . ?
O24 K21 O22 104.07(14) . . ?
O21 K21 O22 58.55(13) . . ?
O26 K21 N21 120.47(14) . . ?
O23 K21 N21 61.00(13) . . ?
O25 K21 N21 61.38(12) . . ?
O24 K21 N21 119.90(14) . . ?
O21 K21 N21 60.00(14) . . ?
O22 K21 N21 117.79(14) . . ?
O26 K21 N22 61.55(14) . . ?
O23 K21 N22 119.29(14) . . ?
O25 K21 N22 120.96(13) . . ?
O24 K21 N22 60.87(14) . . ?
O21 K21 N22 117.75(15) . . ?
O22 K21 N22 59.77(14) . . ?
N21 K21 N22 177.36(15) . . ?
C207 N21 C213 109.6(5) . . ?
C207 N21 C201 109.3(4) . . ?
C213 N21 C201 110.1(5) . . ?
C207 N21 K21 108.4(4) . . ?
C213 N21 K21 109.0(3) . . ?
C201 N21 K21 110.5(4) . . ?
C206 N22 C218 110.3(6) . . ?
C206 N22 C212 109.8(6) . . ?
C218 N22 C212 111.2(5) . . ?
C206 N22 K21 110.0(4) . . ?
C218 N22 K21 106.2(4) . . ?
C212 N22 K21 109.3(4) . . ?
C202 O21 C203 110.0(4) . . ?
C202 O21 K21 117.4(4) . . ?
C203 O21 K21 118.1(4) . . ?
C204 O22 C205 112.5(5) . . ?
C204 O22 K21 115.7(4) . . ?
C205 O22 K21 120.4(4) . . ?
C209 O23 C208 111.8(5) . . ?
C209 O23 K21 114.0(3) . . ?
C208 O23 K21 119.1(3) . . ?
C211 O24 C210 112.4(5) . . ?
C211 O24 K21 116.5(4) . . ?
C210 O24 K21 116.3(3) . . ?
C214 O25 C215 110.2(4) . . ?
C214 O25 K21 114.2(3) . . ?
C215 O25 K21 114.3(3) . . ?
C216 O26 C217 111.3(4) . . ?
C216 O26 K21 116.9(3) . . ?
C217 O26 K21 119.6(3) . . ?
C202 C201 N21 114.2(5) . . ?
O21 C202 C201 108.3(4) . . ?
O21 C203 C204 109.6(5) . . ?
O22 C204 C203 108.4(5) . . ?
O22 C205 C206 109.9(5) . . ?
N22 C206 C205 115.1(6) . . ?
N21 C207 C208 114.4(5) . . ?
O23 C208 C207 109.7(5) . . ?
O23 C209 C210 109.2(6) . . ?
O24 C210 C209 109.0(5) . . ?
O24 C211 C212 109.3(5) . . ?
N22 C212 C211 114.4(5) . . ?
N21 C213 C214 112.7(5) . . ?
O25 C214 C213 108.2(5) . . ?
O25 C215 C216 109.8(5) . . ?
O26 C216 C215 108.9(5) . . ?
O26 C217 C218 110.1(5) . . ?
N22 C218 C217 114.3(6) . . ?
O34 K31 O35 101.00(13) . . ?
O34 K31 O32 102.51(14) . . ?
O35 K31 O32 147.59(13) . . ?
O34 K31 O31 147.91(12) . . ?
O35 K31 O31 106.49(13) . . ?
O32 K31 O31 60.66(14) . . ?
O34 K31 O33 61.26(12) . . ?
O35 K31 O33 87.71(12) . . ?
O32 K31 O33 123.27(12) . . ?
O31 K31 O33 103.24(12) . . ?
O34 K31 O36 102.68(11) . . ?
O35 K31 O36 62.77(11) . . ?
O32 K31 O36 90.37(12) . . ?
O31 K31 O36 104.42(12) . . ?
O33 K31 O36 144.12(12) . . ?
O34 K31 N31 120.21(14) . . ?
O35 K31 N31 63.63(12) . . ?
O32 K31 N31 120.33(14) . . ?
O31 K31 N31 61.12(14) . . ?
O33 K31 N31 60.76(13) . . ?
O36 K31 N31 115.60(12) . . ?
O34 K31 N32 60.90(14) . . ?
O35 K31 N32 112.33(12) . . ?
O32 K31 N32 62.24(14) . . ?
O31 K31 N32 120.44(15) . . ?
O33 K31 N32 121.25(14) . . ?
O36 K31 N32 60.46(12) . . ?
N31 K31 N32 175.79(13) . . ?
O34 K31 C314 121.54(15) . . ?
O35 K31 C314 23.54(12) . . ?
O32 K31 C314 134.91(15) . . ?
O31 K31 C314 83.34(14) . . ?
O33 K31 C314 88.90(14) . . ?
O36 K31 C314 72.19(13) . . ?
N31 K31 C314 45.33(13) . . ?
N32 K31 C314 130.46(13) . . ?
C301 N31 C307 110.4(5) . . ?
C301 N31 C313 109.5(5) . . ?
C307 N31 C313 111.2(5) . . ?
C301 N31 K31 109.6(4) . . ?
C307 N31 K31 109.2(4) . . ?
C313 N31 K31 106.9(3) . . ?
C312 N32 C318 110.8(5) . . ?
C312 N32 C306 109.1(5) . . ?
C318 N32 C306 111.0(5) . . ?
C312 N32 K31 109.3(4) . . ?
C318 N32 K31 110.4(3) . . ?
C306 N32 K31 106.1(3) . . ?
C302 O31 C303 109.8(4) . . ?
C302 O31 K31 116.0(4) . . ?
C303 O31 K31 114.5(4) . . ?
C304 O32 C305 112.0(5) . . ?
C304 O32 K31 114.8(4) . . ?
C305 O32 K31 117.2(3) . . ?
C309 O33 C308 111.8(5) . . ?
C309 O33 K31 111.5(3) . . ?
C308 O33 K31 118.3(3) . . ?
C311 O34 C310 110.6(5) . . ?
C311 O34 K31 120.4(4) . . ?
C310 O34 K31 116.6(3) . . ?
C314 O35 C315 112.9(4) . . ?
C314 O35 K31 104.3(3) . . ?
C315 O35 K31 113.9(3) . . ?
C317 O36 C316 113.1(4) . . ?
C317 O36 K31 113.7(3) . . ?
C316 O36 K31 112.3(3) . . ?
N31 C301 C302 114.0(5) . . ?
O31 C302 C301 109.4(5) . . ?
O31 C303 C304 109.1(5) . . ?
O32 C304 C303 110.1(6) . . ?
O32 C305 C306 110.8(5) . . ?
N32 C306 C305 113.9(6) . . ?
N31 C307 C308 114.0(5) . . ?
O33 C308 C307 109.9(5) . . ?
O33 C309 C310 110.5(5) . . ?
O34 C310 C309 110.0(5) . . ?
O34 C311 C312 109.0(5) . . ?
N32 C312 C311 115.3(5) . . ?
N31 C313 C314 111.2(5) . . ?
O35 C314 C313 109.1(5) . . ?
O35 C314 K31 52.1(3) . . ?
C313 C314 K31 86.9(3) . . ?
O35 C315 C316 112.4(5) . . ?
O36 C316 C315 112.8(5) . . ?
O36 C317 C318 108.1(5) . . ?
N32 C318 C317 112.6(5) . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 119.9(3) . . ?
C46S C41S Cl41 120.1(3) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl42 118.7(3) . . ?
C41S C42S Cl42 121.3(3) . . ?
C42S C43S C44S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C44S C45S C46S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl51 120.1(3) . . ?
C56S C51S Cl51 119.8(3) . . ?
C53S C52S C51S 120.0 . . ?
C53S C52S Cl52 119.3(3) . . ?
C51S C52S Cl52 120.6(3) . . ?
C52S C53S C54S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C63S C62S C61S 109.1(10) . . ?
C62S C63S C64S 113.1(10) . . ?
C65S C64S C63S 115.9(8) . . ?
C66S C65S C64S 120.4(12) . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-2



