# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_MK396mn_TW_P1
_database_code_depnum_ccdc_archive 'CCDC 1557299'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Mn2 N6 O15, 4(H2 O), 2(Li)'
_chemical_formula_sum            'C34 H42 Li2 Mn2 N6 O19'
_chemical_formula_weight         962.49

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.8880(6)
_cell_length_b                   13.0650(12)
_cell_length_c                   15.9220(12)
_cell_angle_alpha                71.613(7)
_cell_angle_beta                 73.658(6)
_cell_angle_gamma                79.514(6)
_cell_volume                     2051.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16354
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      27.498

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16557
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.610
_diffrn_reflns_point_group_measured_fraction_full 0.655
_reflns_number_total             11501
_reflns_number_gt                9683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.274
_reflns_Friedel_fraction_max     0.262
_reflns_Friedel_fraction_full    0.312

_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, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0355P)²+0.3518P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.056(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11501
_refine_ls_number_parameters     1211
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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
Mn1 Mn 0.17167(7) 0.74843(7) 0.32137(5) 0.0276(2) Uani 1 1 d . . . . .
Mn2 Mn 0.62172(7) 0.49801(7) 0.27148(6) 0.0292(2) Uani 1 1 d . . . . .
N1 N 0.2049(5) 0.8179(4) 0.1697(4) 0.0295(12) Uani 1 1 d . . . . .
C2 C 0.1749(5) 0.7601(5) 0.1217(4) 0.0268(13) Uani 1 1 d . . . . .
C3 C 0.2095(6) 0.7876(6) 0.0297(4) 0.0353(15) Uani 1 1 d . . . . .
H3 H 0.1863 0.7481 -0.0019 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2805(6) 0.8760(6) -0.0173(5) 0.0408(16) Uani 1 1 d . . . . .
H4 H 0.3060 0.8957 -0.0807 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3123(6) 0.9337(6) 0.0311(4) 0.0356(15) Uani 1 1 d . . . . .
H5 H 0.3608 0.9921 0.0013 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2706(6) 0.9029(5) 0.1253(4) 0.0319(14) Uani 1 1 d . . . . .
C7 C 0.2921(7) 0.9649(6) 0.1852(5) 0.0400(17) Uani 1 1 d . . . . .
H7A H 0.3624 1.0091 0.1516 0.048 Uiso 1 1 calc R U . . .
H7B H 0.2153 1.0131 0.1999 0.048 Uiso 1 1 calc R U . . .
N8 N 0.3222(5) 0.8921(4) 0.2704(4) 0.0320(12) Uani 1 1 d . . . . .
C9 C 0.2878(7) 0.9456(6) 0.3434(5) 0.0400(17) Uani 1 1 d . . . . .
H9A H 0.2122 0.9969 0.3367 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3577 0.9858 0.3376 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2606(6) 0.8656(6) 0.4368(5) 0.0378(16) Uani 1 1 d . . . . .
C11 C 0.2891(7) 0.8773(7) 0.5112(5) 0.0474(18) Uani 1 1 d . . . . .
H11 H 0.3305 0.9363 0.5052 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2573(8) 0.8029(7) 0.5947(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.2778 0.8105 0.6452 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1932(7) 0.7152(7) 0.6025(5) 0.0466(18) Uani 1 1 d . . . . .
H13 H 0.1691 0.6635 0.6581 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1668(6) 0.7083(6) 0.5230(5) 0.0315(15) Uani 1 1 d . . . . .
N15 N 0.2005(5) 0.7810(4) 0.4432(4) 0.0301(12) Uani 1 1 d . . . . .
C16 C 0.0987(6) 0.6645(5) 0.1819(4) 0.0279(14) Uani 1 1 d . . . . .
O17 O 0.0879(4) 0.6421(4) 0.2665(3) 0.0350(11) Uani 1 1 d . . . . .
O18 O 0.0523(4) 0.6155(4) 0.1438(3) 0.0359(11) Uani 1 1 d . . . . .
C19 C 0.4569(6) 0.8386(5) 0.2508(4) 0.0365(14) Uani 1 1 d . . . . .
H19 H 0.4962 0.8731 0.1867 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4610(6) 0.7170(6) 0.2600(5) 0.0333(15) Uani 1 1 d . . . . .
O21 O 0.3637(4) 0.6683(4) 0.2932(3) 0.0370(11) Uani 1 1 d . . . . .
O22 O 0.5721(4) 0.6741(4) 0.2318(4) 0.0464(13) Uani 1 1 d . . . . .
C23 C 0.5440(6) 0.8504(7) 0.3062(6) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.5560 0.9255 0.2923 0.118 Uiso 1 1 calc R U . . .
H23B H 0.6259 0.8097 0.2914 0.118 Uiso 1 1 calc R U . . .
H23C H 0.5052 0.8235 0.3700 0.118 Uiso 1 1 calc R U . . .
C24 C 0.0989(6) 0.6166(6) 0.5232(4) 0.0303(14) Uani 1 1 d . . . . .
O25 O 0.0899(4) 0.6182(4) 0.4441(3) 0.0334(10) Uani 1 1 d . . . . .
O26 O 0.0594(5) 0.5481(4) 0.5950(3) 0.0442(12) Uani 1 1 d . . . . .
O30 O -0.0130(5) 0.8558(4) 0.3370(4) 0.0436(12) Uani 1 1 d D . . . .
H31 H -0.075(5) 0.850(6) 0.381(3) 0.065 Uiso 1 1 d D U . . .
H32 H -0.038(7) 0.918(2) 0.312(5) 0.065 Uiso 1 1 d D U . . .
N31 N 0.5450(5) 0.4853(4) 0.1617(4) 0.0304(12) Uani 1 1 d . . . . .
C32 C 0.6070(6) 0.5379(5) 0.0769(5) 0.0306(15) Uani 1 1 d . . . . .
C33 C 0.5470(6) 0.5712(6) 0.0069(5) 0.0398(16) Uani 1 1 d . . . . .
H33 H 0.5895 0.6091 -0.0510 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4227(7) 0.5479(6) 0.0230(5) 0.0480(19) Uani 1 1 d . . . . .
H34 H 0.3797 0.5723 -0.0237 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3618(7) 0.4884(6) 0.1085(5) 0.0416(18) Uani 1 1 d . . . . .
H35 H 0.2798 0.4682 0.1195 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4272(6) 0.4596(5) 0.1773(4) 0.0309(14) Uani 1 1 d . . . . .
C37 C 0.3657(6) 0.3945(6) 0.2709(5) 0.0521(19) Uani 1 1 d . . . . .
H37A H 0.2784 0.4270 0.2887 0.062 Uiso 1 1 calc R U . . .
H37B H 0.3606 0.3220 0.2688 0.062 Uiso 1 1 calc R U . . .
N38 N 0.4342(5) 0.3855(4) 0.3426(4) 0.0296(12) Uani 1 1 d . . . . .
C39 C 0.3526(5) 0.4316(5) 0.4155(5) 0.0370(15) Uani 1 1 d . . . . .
H39A H 0.2979 0.3778 0.4590 0.044 Uiso 1 1 calc R U . . .
H39B H 0.2974 0.4936 0.3894 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4299(5) 0.4665(5) 0.4646(5) 0.0314(14) Uani 1 1 d . . . . .
C41 C 0.3841(6) 0.4698(6) 0.5530(5) 0.0393(17) Uani 1 1 d . . . . .
H41 H 0.3060 0.4436 0.5871 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4548(7) 0.5122(7) 0.5914(5) 0.0463(19) Uani 1 1 d . . . . .
H42 H 0.4222 0.5194 0.6502 0.056 Uiso 1 1 calc R U . . .
C43 C 0.5762(6) 0.5444(6) 0.5408(5) 0.0398(16) Uani 1 1 d . . . . .
H43 H 0.6270 0.5714 0.5655 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6180(5) 0.5349(5) 0.4532(4) 0.0279(14) Uani 1 1 d . . . . .
N45 N 0.5446(5) 0.4975(4) 0.4160(4) 0.0285(12) Uani 1 1 d . . . . .
C46 C 0.7468(6) 0.5514(5) 0.0673(5) 0.0307(14) Uani 1 1 d . . . . .
O47 O 0.7821(4) 0.5348(4) 0.1401(3) 0.0340(11) Uani 1 1 d . . . . .
O48 O 0.8165(4) 0.5744(4) -0.0118(3) 0.0431(12) Uani 1 1 d . . . . .
C49 C 0.4896(4) 0.2746(4) 0.3837(4) 0.0372(12) Uani 1 1 d . . . . .
H49 H 0.4867 0.2744 0.4459 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6331(6) 0.2485(6) 0.3423(4) 0.0326(15) Uani 1 1 d . . . . .
O51 O 0.7019(4) 0.3292(4) 0.3028(3) 0.0349(11) Uani 1 1 d . . . . .
O52 O 0.6797(5) 0.1535(4) 0.3546(4) 0.0528(15) Uani 1 1 d . . . . .
C53 C 0.4093(7) 0.1822(7) 0.3977(7) 0.069(3) Uani 1 1 d . . . . .
H53A H 0.3205 0.2023 0.4228 0.103 Uiso 1 1 calc R U . . .
H53B H 0.4394 0.1174 0.4388 0.103 Uiso 1 1 calc R U . . .
H53C H 0.4181 0.1691 0.3401 0.103 Uiso 1 1 calc R U . . .
C54 C 0.7519(6) 0.5579(5) 0.3937(4) 0.0284(13) Uani 1 1 d . . . . .
O55 O 0.7821(4) 0.5369(4) 0.3190(3) 0.0333(10) Uani 1 1 d . . . . .
O56 O 0.8231(4) 0.5920(4) 0.4269(3) 0.0454(13) Uani 1 1 d . . . . .
Li1 Li 1.0066(11) 0.5523(10) 0.3865(8) 0.037(3) Uani 1 1 d . . . . .
Li2 Li 0.9111(11) 0.5252(9) 0.2054(8) 0.035(3) Uani 1 1 d . . . . .
Mn3 Mn 1.00903(7) 0.03475(7) -0.19733(5) 0.0272(2) Uani 1 1 d . . . . .
Mn4 Mn 0.55613(7) 0.27693(7) -0.13673(6) 0.0285(2) Uani 1 1 d . . . . .
N101 N 0.9663(5) -0.0303(4) -0.0463(3) 0.0256(11) Uani 1 1 d . . . . .
C102 C 0.9939(6) 0.0260(5) 0.0016(4) 0.0278(14) Uani 1 1 d . . . . .
C103 C 0.9493(6) 0.0016(6) 0.0961(4) 0.0391(16) Uani 1 1 d . . . . .
H103 H 0.9694 0.0417 0.1286 0.047 Uiso 1 1 calc R U . . .
C104 C 0.8744(7) -0.0837(6) 0.1403(5) 0.0477(19) Uani 1 1 d . . . . .
H104 H 0.8433 -0.1016 0.2033 0.057 Uiso 1 1 calc R U . . .
C105 C 0.8458(7) -0.1427(6) 0.0902(5) 0.0444(17) Uani 1 1 d . . . . .
H105 H 0.7955 -0.2001 0.1191 0.053 Uiso 1 1 calc R U . . .
C106 C 0.8936(6) -0.1142(5) -0.0030(4) 0.0314(14) Uani 1 1 d . . . . .
C107 C 0.8796(7) -0.1780(6) -0.0635(5) 0.0436(18) Uani 1 1 d . . . . .
H10A H 0.9550 -0.2297 -0.0719 0.052 Uiso 1 1 calc R U . . .
H10B H 0.8052 -0.2185 -0.0339 0.052 Uiso 1 1 calc R U . . .
N108 N 0.8643(5) -0.1072(4) -0.1536(4) 0.0327(12) Uani 1 1 d . . . . .
C109 C 0.9073(6) -0.1653(5) -0.2249(5) 0.0370(16) Uani 1 1 d . . . . .
H10C H 0.8400 -0.2074 -0.2210 0.044 Uiso 1 1 calc R U . . .
H10D H 0.9832 -0.2149 -0.2151 0.044 Uiso 1 1 calc R U . . .
C110 C 0.9375(6) -0.0863(6) -0.3174(5) 0.0360(15) Uani 1 1 d . . . . .
C111 C 0.9159(7) -0.0998(7) -0.3956(6) 0.055(2) Uani 1 1 d . . . . .
H111 H 0.8794 -0.1602 -0.3928 0.066 Uiso 1 1 calc R U . . .
C112 C 0.9498(8) -0.0223(8) -0.4759(6) 0.059(2) Uani 1 1 d . . . . .
H112 H 0.9348 -0.0296 -0.5283 0.071 Uiso 1 1 calc R U . . .
C113 C 1.0058(7) 0.0666(7) -0.4815(5) 0.0471(18) Uani 1 1 d . . . . .
H113 H 1.0300 0.1186 -0.5369 0.057 Uiso 1 1 calc R U . . .
C114 C 1.0249(6) 0.0760(6) -0.4027(4) 0.0317(15) Uani 1 1 d . . . . .
N115 N 0.9896(5) 0.0018(5) -0.3230(4) 0.0327(13) Uani 1 1 d . . . . .
C116 C 1.0742(5) 0.1179(5) -0.0548(4) 0.0276(14) Uani 1 1 d . . . . .
O117 O 1.0926(4) 0.1383(4) -0.1389(3) 0.0304(10) Uani 1 1 d . . . . .
O118 O 1.1181(4) 0.1667(4) -0.0144(3) 0.0340(11) Uani 1 1 d . . . . .
C119 C 0.7340(5) -0.0488(5) -0.1555(5) 0.0406(16) Uani 1 1 d . . . . .
H119 H 0.7281 -0.0343 -0.2186 0.049 Uiso 1 1 calc R U . . .
C120 C 0.7197(6) 0.0634(5) -0.1411(5) 0.0307(14) Uani 1 1 d . . . . .
O121 O 0.8182(4) 0.1156(4) -0.1701(3) 0.0362(11) Uani 1 1 d . . . . .
O122 O 0.6092(4) 0.1003(4) -0.1072(4) 0.0428(12) Uani 1 1 d . . . . .
C123 C 0.6236(6) -0.1154(6) -0.0988(6) 0.079(3) Uani 1 1 d . . . . .
H12A H 0.6401 -0.1853 -0.1100 0.119 Uiso 1 1 calc R U . . .
H12B H 0.5453 -0.0789 -0.1152 0.119 Uiso 1 1 calc R U . . .
H12C H 0.6155 -0.1244 -0.0354 0.119 Uiso 1 1 calc R U . . .
C124 C 1.0819(6) 0.1714(6) -0.3968(4) 0.0316(15) Uani 1 1 d . . . . .
O125 O 1.0881(4) 0.1672(4) -0.3177(3) 0.0343(11) Uani 1 1 d . . . . .
O126 O 1.1178(5) 0.2431(4) -0.4676(3) 0.0468(13) Uani 1 1 d . . . . .
O130 O 1.1910(5) -0.0779(4) -0.2107(4) 0.0446(13) Uani 1 1 d D . . . .
H131 H 1.241(5) -0.045(5) -0.255(3) 0.067 Uiso 1 1 d D U . . .
H132 H 1.196(7) -0.1445(11) -0.194(5) 0.067 Uiso 1 1 d D U . . .
N131 N 0.6330(5) 0.2835(4) -0.0261(4) 0.0302(12) Uani 1 1 d . . . . .
C132 C 0.5634(6) 0.2481(6) 0.0585(5) 0.0301(14) Uani 1 1 d . . . . .
C133 C 0.6139(7) 0.2245(7) 0.1343(5) 0.0471(18) Uani 1 1 d . . . . .
H133 H 0.5661 0.1948 0.1929 0.057 Uiso 1 1 calc R U . . .
C134 C 0.7422(7) 0.2482(7) 0.1174(5) 0.051(2) Uani 1 1 d . . . . .
H134 H 0.7798 0.2361 0.1659 0.061 Uiso 1 1 calc R U . . .
C135 C 0.8091(7) 0.2880(6) 0.0320(5) 0.0406(17) Uani 1 1 d . . . . .
H135 H 0.8925 0.3046 0.0216 0.049 Uiso 1 1 calc R U . . .
C136 C 0.7561(6) 0.3049(5) -0.0410(5) 0.0337(15) Uani 1 1 d . . . . .
C137 C 0.8285(5) 0.3419(5) -0.1376(5) 0.0389(15) Uani 1 1 d . . . . .
H13A H 0.8813 0.3974 -0.1437 0.047 Uiso 1 1 calc R U . . .
H13B H 0.8855 0.2814 -0.1543 0.047 Uiso 1 1 calc R U . . .
N138 N 0.7438(5) 0.3855(5) -0.2003(4) 0.0326(12) Uani 1 1 d . . . . .
C139 C 0.8115(6) 0.3769(6) -0.2929(5) 0.0420(16) Uani 1 1 d . . . . .
H13C H 0.8950 0.3362 -0.2906 0.050 Uiso 1 1 calc R U . . .
H13D H 0.8257 0.4491 -0.3332 0.050 Uiso 1 1 calc R U . . .
C140 C 0.7394(5) 0.3225(5) -0.3325(4) 0.0302(14) Uani 1 1 d . . . . .
C141 C 0.7903(6) 0.3089(6) -0.4196(5) 0.0428(19) Uani 1 1 d . . . . .
H141 H 0.8683 0.3347 -0.4547 0.051 Uiso 1 1 calc R U . . .
C142 C 0.7239(7) 0.2568(8) -0.4531(5) 0.052(2) Uani 1 1 d . . . . .
H142 H 0.7564 0.2470 -0.5110 0.062 Uiso 1 1 calc R U . . .
C143 C 0.6086(6) 0.2195(6) -0.3998(5) 0.0410(17) Uani 1 1 d . . . . .
H143 H 0.5640 0.1816 -0.4203 0.049 Uiso 1 1 calc R U . . .
C144 C 0.5602(6) 0.2387(6) -0.3165(4) 0.0317(15) Uani 1 1 d . . . . .
N145 N 0.6265(4) 0.2859(4) -0.2820(3) 0.0281(12) Uani 1 1 d . . . . .
C146 C 0.4249(6) 0.2334(5) 0.0676(4) 0.0289(13) Uani 1 1 d . . . . .
O147 O 0.3950(4) 0.2429(4) -0.0062(3) 0.0348(11) Uani 1 1 d . . . . .
O148 O 0.3511(4) 0.2157(4) 0.1444(3) 0.0428(12) Uani 1 1 d . . . . .
C149 C 0.6874(4) 0.4965(4) -0.1944(4) 0.0371(12) Uani 1 1 d . . . . .
H149 H 0.6828 0.4945 -0.1316 0.044 Uiso 1 1 calc R U . . .
C150 C 0.5451(6) 0.5225(6) -0.2020(5) 0.0349(15) Uani 1 1 d . . . . .
O151 O 0.4764(4) 0.4477(4) -0.1743(3) 0.0379(11) Uani 1 1 d . . . . .
O152 O 0.5036(4) 0.6204(4) -0.2280(4) 0.0560(16) Uani 1 1 d . . . . .
C153 C 0.7700(7) 0.5884(6) -0.2527(7) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.8576 0.5664 -0.2483 0.092 Uiso 1 1 calc R U . . .
H15B H 0.7385 0.6515 -0.2314 0.092 Uiso 1 1 calc R U . . .
H15C H 0.7660 0.6050 -0.3151 0.092 Uiso 1 1 calc R U . . .
C154 C 0.4269(6) 0.2156(6) -0.2586(4) 0.0316(14) Uani 1 1 d . . . . .
O155 O 0.3935(4) 0.2380(4) -0.1833(3) 0.0338(10) Uani 1 1 d . . . . .
O156 O 0.3565(4) 0.1812(4) -0.2913(3) 0.0425(12) Uani 1 1 d . . . . .
Li11 Li 1.2617(9) 0.2547(10) -0.0739(8) 0.035(3) Uani 1 1 d . . . . .
Li12 Li 1.1761(10) 0.2326(9) -0.2602(7) 0.032(2) Uani 1 1 d . . . . .
O200 O 0.9583(4) 0.3650(4) 0.2495(4) 0.0382(12) Uani 1 1 d D . . . .
H201 H 1.004(6) 0.336(6) 0.211(4) 0.057 Uiso 1 1 d D U . . .
H202 H 0.884(3) 0.349(6) 0.269(5) 0.057 Uiso 1 1 d D U . . .
O210 O 0.9374(6) 0.0764(5) 0.2986(5) 0.0641(17) Uani 1 1 d D . . . .
H211 H 0.978(8) 0.122(6) 0.258(5) 0.096 Uiso 1 1 d D U . . .
H212 H 0.863(4) 0.099(8) 0.318(6) 0.096 Uiso 1 1 d D U . . .
O220 O -0.2055(7) 0.7755(6) 0.4905(5) 0.0734(19) Uani 1 1 d D . . . .
H221 H -0.210(9) 0.736(6) 0.460(5) 0.110 Uiso 1 1 d D U . . .
H222 H -0.271(5) 0.793(7) 0.526(5) 0.110 Uiso 1 1 d D U . . .
O230 O 0.2177(5) 0.4145(4) -0.1201(4) 0.0413(12) Uani 1 1 d D . . . .
H231 H 0.173(7) 0.450(6) -0.086(4) 0.062 Uiso 1 1 d D U . . .
H232 H 0.288(4) 0.436(6) -0.129(5) 0.062 Uiso 1 1 d D U . . .
O240 O 0.4005(7) -0.0027(6) -0.3544(5) 0.0744(19) Uani 1 1 d D . . . .
H241 H 0.414(9) 0.058(4) -0.356(6) 0.112 Uiso 1 1 d D U . . .
H242 H 0.452(7) -0.046(6) -0.328(6) 0.112 Uiso 1 1 d D U . . .
O250 O 1.2423(6) -0.3009(5) -0.1759(4) 0.0586(16) Uani 1 1 d D . . . .
H251 H 1.189(6) -0.340(6) -0.141(5) 0.088 Uiso 1 1 d D U . . .
H252 H 1.314(4) -0.334(7) -0.182(6) 0.088 Uiso 1 1 d D U . . .
O260 O 0.0739(5) 0.5640(5) -0.0249(4) 0.0474(13) Uani 1 1 d D . . . .
H261 H 0.084(7) 0.550(6) 0.027(2) 0.071 Uiso 1 1 d D U . . .
H262 H -0.002(3) 0.568(7) -0.026(6) 0.071 Uiso 1 1 d D U . . .
O270 O 0.0989(5) 0.2178(5) 0.1523(4) 0.0456(13) Uani 1 1 d D . . . .
H271 H 0.175(3) 0.224(7) 0.148(6) 0.068 Uiso 1 1 d D U . . .
H272 H 0.101(7) 0.196(5) 0.109(3) 0.068 Uiso 1 1 d D U . . .
O280 O 0.1346(5) 0.3826(4) 0.7355(3) 0.0437(13) Uani 1 1 d D . . . .
H281 H 0.159(8) 0.409(6) 0.768(5) 0.066 Uiso 1 1 d D U . . .
H282 H 0.126(6) 0.431(4) 0.689(3) 0.066 Uiso 1 1 d D U . . .
O290 O 1.0426(5) 0.4012(4) -0.6096(3) 0.0423(12) Uani 1 1 d D . . . .
H291 H 1.023(8) 0.376(6) -0.645(5) 0.063 Uiso 1 1 d D U . . .
H292 H 1.076(6) 0.346(3) -0.579(4) 0.063 Uiso 1 1 d D U . . .
O300 O 0.6110(7) -0.0398(7) 0.4795(6) 0.116(3) Uani 1 1 d . . . . .
O310 O 0.5910(8) -0.1790(7) -0.3207(7) 0.138(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O21 2.154(4) . ?
Mn1 N15 2.226(6) . ?
Mn1 O25 2.231(5) . ?
Mn1 O30 2.232(5) . ?
Mn1 N1 2.243(5) . ?
Mn1 O17 2.281(5) . ?
Mn1 N8 2.506(6) . ?
Mn1 Li1 3.134(12) 1_455 ?
Mn2 O51 2.173(5) . ?
Mn2 O22 2.192(5) . ?
Mn2 N31 2.200(6) . ?
Mn2 N45 2.215(5) . ?
Mn2 O55 2.278(4) . ?
Mn2 O47 2.296(4) . ?
Mn2 N38 2.520(5) . ?
Mn2 Li2 3.077(11) . ?
N1 C6 1.324(8) . ?
N1 C2 1.362(8) . ?
C2 C3 1.351(9) . ?
C2 C16 1.531(9) . ?
C3 C4 1.395(10) . ?
C4 C5 1.377(11) . ?
C5 C6 1.385(9) . ?
C6 C7 1.517(9) . ?
C7 N8 1.475(8) . ?
N8 C9 1.467(9) . ?
N8 C19 1.498(8) . ?
C9 C10 1.509(10) . ?
C10 N15 1.347(9) . ?
C10 C11 1.364(10) . ?
C11 C12 1.371(11) . ?
C12 C13 1.403(11) . ?
C13 C14 1.407(9) . ?
C14 N15 1.324(9) . ?
C14 C24 1.517(10) . ?
C16 O18 1.252(8) . ?
C16 O17 1.261(8) . ?
O17 Li1 1.955(12) 1_455 ?
O18 Li2 1.948(12) 1_455 ?
C19 C23 1.521(8) . ?
C19 C20 1.542(9) . ?
C20 O21 1.235(8) . ?
C20 O22 1.259(8) . ?
C24 O26 1.229(8) . ?
C24 O25 1.285(8) . ?
O25 Li1 1.912(12) 1_455 ?
N31 C36 1.320(8) . ?
N31 C32 1.349(8) . ?
C32 C33 1.363(9) . ?
C32 C46 1.523(9) . ?
C33 C34 1.377(10) . ?
C34 C35 1.381(11) . ?
C35 C36 1.390(9) . ?
C36 C37 1.497(9) . ?
C37 N38 1.496(8) . ?
N38 C39 1.471(8) . ?
N38 C49 1.483(7) . ?
C39 C40 1.504(9) . ?
C40 N45 1.328(7) . ?
C40 C41 1.367(9) . ?
C41 C42 1.381(10) . ?
C42 C43 1.401(10) . ?
C43 C44 1.379(9) . ?
C44 N45 1.348(8) . ?
C44 C54 1.522(8) . ?
C46 O48 1.248(7) . ?
C46 O47 1.265(8) . ?
O47 Li2 1.936(13) . ?
C49 C50 1.537(8) . ?
C49 C53 1.542(9) . ?
C50 O52 1.229(8) . ?
C50 O51 1.293(8) . ?
C54 O55 1.247(8) . ?
C54 O56 1.258(8) . ?
C54 Li1 2.732(12) . ?
O55 Li2 1.983(12) . ?
O56 Li1 1.945(12) . ?
Li1 O25 1.912(12) 1_655 ?
Li1 O290 1.925(13) 1_556 ?
Li1 O17 1.955(12) 1_655 ?
Li1 Mn1 3.134(12) 1_655 ?
Li1 Li2 3.462(17) . ?
Li2 O18 1.948(12) 1_655 ?
Li2 O200 2.006(12) . ?
Mn3 O121 2.146(4) . ?
Mn3 O125 2.220(5) . ?
Mn3 N101 2.224(5) . ?
Mn3 O130 2.244(5) . ?
Mn3 N115 2.247(5) . ?
Mn3 O117 2.290(4) . ?
Mn3 N108 2.457(5) . ?
Mn3 Li12 3.170(11) . ?
Mn4 N131 2.182(5) . ?
Mn4 N145 2.194(5) . ?
Mn4 O151 2.199(5) . ?
Mn4 O122 2.206(5) . ?
Mn4 O147 2.290(4) . ?
Mn4 O155 2.291(4) . ?
Mn4 N138 2.489(5) . ?
Mn4 Li11 3.117(10) 1_455 ?
N101 C102 1.332(8) . ?
N101 C106 1.355(8) . ?
C102 C103 1.394(9) . ?
C102 C116 1.508(9) . ?
C103 C104 1.384(10) . ?
C104 C105 1.394(11) . ?
C105 C106 1.378(9) . ?
C106 C107 1.511(10) . ?
C107 N108 1.477(9) . ?
N108 C109 1.484(8) . ?
N108 C119 1.487(8) . ?
C109 C110 1.495(10) . ?
C110 N115 1.342(9) . ?
C110 C111 1.398(9) . ?
C111 C112 1.360(12) . ?
C112 C113 1.375(12) . ?
C113 C114 1.373(9) . ?
C114 N115 1.336(9) . ?
C114 C124 1.528(10) . ?
C116 O117 1.243(7) . ?
C116 O118 1.262(8) . ?
O117 Li12 1.998(11) . ?
O118 Li11 1.949(12) . ?
C119 C123 1.514(8) . ?
C119 C120 1.527(9) . ?
C120 O122 1.248(8) . ?
C120 O121 1.272(8) . ?
C124 O126 1.233(8) . ?
C124 O125 1.265(7) . ?
O125 Li12 1.942(12) . ?
N131 C132 1.328(8) . ?
N131 C136 1.359(8) . ?
C132 C133 1.390(9) . ?
C132 C146 1.515(9) . ?
C133 C134 1.419(11) . ?
C134 C135 1.336(11) . ?
C135 C136 1.379(10) . ?
C136 C137 1.486(9) . ?
C137 N138 1.463(8) . ?
N138 C139 1.480(8) . ?
N138 C149 1.490(7) . ?
C139 C140 1.512(9) . ?
C140 N145 1.342(8) . ?
C140 C141 1.396(9) . ?
C141 C142 1.376(11) . ?
C142 C143 1.377(10) . ?
C143 C144 1.367(9) . ?
C144 N145 1.342(9) . ?
C144 C154 1.509(9) . ?
C146 O148 1.238(7) . ?
C146 O147 1.268(7) . ?
O147 Li11 1.997(12) 1_455 ?
C149 C153 1.527(9) . ?
C149 C150 1.555(8) . ?
C150 O151 1.232(8) . ?
C150 O152 1.253(8) . ?
C154 O156 1.248(8) . ?
C154 O155 1.263(8) . ?
C154 Li12 2.706(12) 1_455 ?
O155 Li11 1.964(11) 1_455 ?
O156 Li12 1.933(11) 1_455 ?
Li11 O155 1.964(11) 1_655 ?
Li11 O147 1.997(12) 1_655 ?
Li11 O230 1.999(14) 1_655 ?
Li11 Mn4 3.117(10) 1_655 ?
Li11 Li12 3.456(16) . ?
Li12 O280 1.913(13) 1_654 ?
Li12 O156 1.934(11) 1_655 ?
Li12 C154 2.706(12) 1_655 ?
O230 Li11 1.999(14) 1_455 ?
O280 Li12 1.913(13) 1_456 ?
O290 Li1 1.925(13) 1_554 ?

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
O21 Mn1 N15 91.86(19) . . ?
O21 Mn1 O25 96.90(17) . . ?
N15 Mn1 O25 72.09(18) . . ?
O21 Mn1 O30 170.8(2) . . ?
N15 Mn1 O30 87.8(2) . . ?
O25 Mn1 O30 91.73(18) . . ?
O21 Mn1 N1 85.63(18) . . ?
N15 Mn1 N1 141.2(2) . . ?
O25 Mn1 N1 146.70(19) . . ?
O30 Mn1 N1 88.87(19) . . ?
O21 Mn1 O17 93.85(18) . . ?
N15 Mn1 O17 147.16(19) . . ?
O25 Mn1 O17 75.13(17) . . ?
O30 Mn1 O17 91.37(19) . . ?
N1 Mn1 O17 71.58(18) . . ?
O21 Mn1 N8 73.35(17) . . ?
N15 Mn1 N8 70.79(19) . . ?
O25 Mn1 N8 141.14(18) . . ?
O30 Mn1 N8 97.93(19) . . ?
N1 Mn1 N8 71.40(19) . . ?
O17 Mn1 N8 141.55(17) . . ?
O21 Mn1 Li1 101.2(3) . 1_455 ?
N15 Mn1 Li1 108.8(3) . 1_455 ?
O25 Mn1 Li1 37.2(2) . 1_455 ?
O30 Mn1 Li1 87.5(3) . 1_455 ?
N1 Mn1 Li1 109.7(3) . 1_455 ?
O17 Mn1 Li1 38.4(2) . 1_455 ?
N8 Mn1 Li1 174.5(2) . 1_455 ?
O51 Mn2 O22 171.06(17) . . ?
O51 Mn2 N31 93.4(2) . . ?
O22 Mn2 N31 89.8(2) . . ?
O51 Mn2 N45 94.63(19) . . ?
O22 Mn2 N45 88.8(2) . . ?
N31 Mn2 N45 136.57(19) . . ?
O51 Mn2 O55 88.31(17) . . ?
O22 Mn2 O55 84.82(19) . . ?
N31 Mn2 O55 150.31(18) . . ?
N45 Mn2 O55 72.60(17) . . ?
O51 Mn2 O47 89.32(17) . . ?
O22 Mn2 O47 83.60(18) . . ?
N31 Mn2 O47 73.08(17) . . ?
N45 Mn2 O47 149.50(18) . . ?
O55 Mn2 O47 77.31(16) . . ?
O51 Mn2 N38 73.21(16) . . ?
O22 Mn2 N38 115.73(18) . . ?
N31 Mn2 N38 71.66(18) . . ?
N45 Mn2 N38 70.10(18) . . ?
O55 Mn2 N38 136.42(16) . . ?
O47 Mn2 N38 139.29(18) . . ?
O51 Mn2 Li2 79.6(2) . . ?
O22 Mn2 Li2 91.4(2) . . ?
N31 Mn2 Li2 111.2(3) . . ?
N45 Mn2 Li2 112.2(3) . . ?
O55 Mn2 Li2 40.1(3) . . ?
O47 Mn2 Li2 38.9(3) . . ?
N38 Mn2 Li2 152.8(2) . . ?
C6 N1 C2 119.3(6) . . ?
C6 N1 Mn1 121.6(5) . . ?
C2 N1 Mn1 118.1(4) . . ?
C3 C2 N1 121.8(6) . . ?
C3 C2 C16 124.6(6) . . ?
N1 C2 C16 113.6(5) . . ?
C2 C3 C4 119.1(7) . . ?
C5 C4 C3 119.2(6) . . ?
C4 C5 C6 118.7(6) . . ?
N1 C6 C5 121.9(6) . . ?
N1 C6 C7 114.9(6) . . ?
C5 C6 C7 123.2(6) . . ?
N8 C7 C6 112.2(5) . . ?
C9 N8 C7 112.0(5) . . ?
C9 N8 C19 116.5(5) . . ?
C7 N8 C19 109.9(5) . . ?
C9 N8 Mn1 105.2(4) . . ?
C7 N8 Mn1 104.5(4) . . ?
C19 N8 Mn1 107.9(4) . . ?
N8 C9 C10 112.1(6) . . ?
N15 C10 C11 121.1(7) . . ?
N15 C10 C9 114.7(6) . . ?
C11 C10 C9 124.2(7) . . ?
C10 C11 C12 120.8(8) . . ?
C11 C12 C13 118.7(7) . . ?
C12 C13 C14 117.5(7) . . ?
N15 C14 C13 122.1(7) . . ?
N15 C14 C24 115.9(6) . . ?
C13 C14 C24 122.0(7) . . ?
C14 N15 C10 119.8(6) . . ?
C14 N15 Mn1 117.6(5) . . ?
C10 N15 Mn1 122.3(4) . . ?
O18 C16 O17 125.5(6) . . ?
O18 C16 C2 118.0(6) . . ?
O17 C16 C2 116.4(6) . . ?
C16 O17 Li1 145.0(6) . 1_455 ?
C16 O17 Mn1 119.4(4) . . ?
Li1 O17 Mn1 95.2(4) 1_455 . ?
C16 O18 Li2 124.3(6) . 1_455 ?
N8 C19 C23 116.0(5) . . ?
N8 C19 C20 112.4(5) . . ?
C23 C19 C20 108.2(5) . . ?
O21 C20 O22 124.6(7) . . ?
O21 C20 C19 122.0(6) . . ?
O22 C20 C19 113.3(6) . . ?
C20 O21 Mn1 123.5(4) . . ?
C20 O22 Mn2 121.9(5) . . ?
O26 C24 O25 125.6(7) . . ?
O26 C24 C14 120.2(6) . . ?
O25 C24 C14 114.2(6) . . ?
C24 O25 Li1 141.5(6) . 1_455 ?
C24 O25 Mn1 120.0(4) . . ?
Li1 O25 Mn1 98.0(4) 1_455 . ?
C36 N31 C32 120.5(6) . . ?
C36 N31 Mn2 121.7(4) . . ?
C32 N31 Mn2 114.6(4) . . ?
N31 C32 C33 120.8(6) . . ?
N31 C32 C46 114.5(6) . . ?
C33 C32 C46 124.6(6) . . ?
C32 C33 C34 119.2(7) . . ?
C33 C34 C35 120.0(6) . . ?
C34 C35 C36 117.7(7) . . ?
N31 C36 C35 121.6(6) . . ?
N31 C36 C37 118.6(5) . . ?
C35 C36 C37 119.8(6) . . ?
N38 C37 C36 114.7(5) . . ?
C39 N38 C49 109.3(5) . . ?
C39 N38 C37 112.0(5) . . ?
C49 N38 C37 115.1(5) . . ?
C39 N38 Mn2 105.4(4) . . ?
C49 N38 Mn2 105.7(3) . . ?
C37 N38 Mn2 108.6(4) . . ?
N38 C39 C40 112.5(5) . . ?
N45 C40 C41 121.5(7) . . ?
N45 C40 C39 116.1(6) . . ?
C41 C40 C39 122.5(6) . . ?
C40 C41 C42 119.5(6) . . ?
C41 C42 C43 119.2(7) . . ?
C44 C43 C42 117.8(7) . . ?
N45 C44 C43 121.7(6) . . ?
N45 C44 C54 115.0(6) . . ?
C43 C44 C54 123.2(6) . . ?
C40 N45 C44 120.1(6) . . ?
C40 N45 Mn2 123.1(5) . . ?
C44 N45 Mn2 116.7(4) . . ?
O48 C46 O47 126.2(6) . . ?
O48 C46 C32 116.7(6) . . ?
O47 C46 C32 117.1(6) . . ?
C46 O47 Li2 152.0(5) . . ?
C46 O47 Mn2 115.1(4) . . ?
Li2 O47 Mn2 92.9(4) . . ?
N38 C49 C50 115.0(4) . . ?
N38 C49 C53 115.8(5) . . ?
C50 C49 C53 112.4(5) . . ?
O52 C50 O51 122.8(6) . . ?
O52 C50 C49 119.6(6) . . ?
O51 C50 C49 117.3(6) . . ?
C50 O51 Mn2 123.8(4) . . ?
O55 C54 O56 126.4(6) . . ?
O55 C54 C44 117.0(6) . . ?
O56 C54 C44 116.5(6) . . ?
O55 C54 Li1 89.5(4) . . ?
O56 C54 Li1 40.1(4) . . ?
C44 C54 Li1 147.1(5) . . ?
C54 O55 Li2 150.6(5) . . ?
C54 O55 Mn2 117.1(4) . . ?
Li2 O55 Mn2 92.2(4) . . ?
C54 O56 Li1 115.3(6) . . ?
O25 Li1 O290 122.7(6) 1_655 1_556 ?
O25 Li1 O56 106.0(6) 1_655 . ?
O290 Li1 O56 111.4(6) 1_556 . ?
O25 Li1 O17 90.7(5) 1_655 1_655 ?
O290 Li1 O17 110.3(6) 1_556 1_655 ?
O56 Li1 O17 114.4(6) . 1_655 ?
O25 Li1 C54 130.6(6) 1_655 . ?
O290 Li1 C54 93.6(5) 1_556 . ?
O56 Li1 C54 24.6(3) . . ?
O17 Li1 C54 108.0(5) 1_655 . ?
O25 Li1 Mn1 44.8(3) 1_655 1_655 ?
O290 Li1 Mn1 135.0(5) 1_556 1_655 ?
O56 Li1 Mn1 113.5(5) . 1_655 ?
O17 Li1 Mn1 46.4(3) 1_655 1_655 ?
C54 Li1 Mn1 127.8(5) . 1_655 ?
O25 Li1 Li2 155.1(6) 1_655 . ?
O290 Li1 Li2 73.3(4) 1_556 . ?
O56 Li1 Li2 81.8(4) . . ?
O17 Li1 Li2 64.8(4) 1_655 . ?
C54 Li1 Li2 59.3(3) . . ?
Mn1 Li1 Li2 110.2(4) 1_655 . ?
O47 Li2 O18 117.6(6) . 1_655 ?
O47 Li2 O55 93.6(5) . . ?
O18 Li2 O55 125.0(7) 1_655 . ?
O47 Li2 O200 103.1(6) . . ?
O18 Li2 O200 117.0(6) 1_655 . ?
O55 Li2 O200 95.7(5) . . ?
O47 Li2 Mn2 48.2(3) . . ?
O18 Li2 Mn2 151.0(5) 1_655 . ?
O55 Li2 Mn2 47.7(3) . . ?
O200 Li2 Mn2 92.0(4) . . ?
O47 Li2 Li1 152.2(6) . . ?
O18 Li2 Li1 77.8(4) 1_655 . ?
O55 Li2 Li1 59.6(4) . . ?
O200 Li2 Li1 87.9(5) . . ?
Mn2 Li2 Li1 106.9(4) . . ?
O121 Mn3 O125 95.51(17) . . ?
O121 Mn3 N101 83.20(19) . . ?
O125 Mn3 N101 146.09(18) . . ?
O121 Mn3 O130 169.35(19) . . ?
O125 Mn3 O130 94.44(17) . . ?
N101 Mn3 O130 90.65(19) . . ?
O121 Mn3 N115 94.06(19) . . ?
O125 Mn3 N115 71.65(18) . . ?
N101 Mn3 N115 142.2(2) . . ?
O130 Mn3 N115 85.5(2) . . ?
O121 Mn3 O117 93.89(17) . . ?
O125 Mn3 O117 75.59(16) . . ?
N101 Mn3 O117 70.71(16) . . ?
O130 Mn3 O117 92.25(19) . . ?
N115 Mn3 O117 146.87(19) . . ?
O121 Mn3 N108 74.65(17) . . ?
O125 Mn3 N108 139.81(18) . . ?
N101 Mn3 N108 72.62(19) . . ?
O130 Mn3 N108 95.24(19) . . ?
N115 Mn3 N108 70.4(2) . . ?
O117 Mn3 N108 142.61(17) . . ?
O121 Mn3 Li12 100.9(2) . . ?
O125 Mn3 Li12 37.2(2) . . ?
N101 Mn3 Li12 109.5(2) . . ?
O130 Mn3 Li12 89.3(2) . . ?
N115 Mn3 Li12 108.0(2) . . ?
O117 Mn3 Li12 38.9(2) . . ?
N108 Mn3 Li12 174.9(2) . . ?
N131 Mn4 N145 137.95(19) . . ?
N131 Mn4 O151 97.3(2) . . ?
N145 Mn4 O151 89.31(19) . . ?
N131 Mn4 O122 91.2(2) . . ?
N145 Mn4 O122 87.6(2) . . ?
O151 Mn4 O122 170.21(19) . . ?
N131 Mn4 O147 72.65(17) . . ?
N145 Mn4 O147 149.12(18) . . ?
O151 Mn4 O147 90.22(17) . . ?
O122 Mn4 O147 87.68(18) . . ?
N131 Mn4 O155 149.14(18) . . ?
N145 Mn4 O155 72.34(17) . . ?
O151 Mn4 O155 87.04(17) . . ?
O122 Mn4 O155 83.18(18) . . ?
O147 Mn4 O155 76.81(16) . . ?
N131 Mn4 N138 70.30(19) . . ?
N145 Mn4 N138 71.92(19) . . ?
O151 Mn4 N138 73.81(16) . . ?
O122 Mn4 N138 113.89(18) . . ?
O147 Mn4 N138 137.02(18) . . ?
O155 Mn4 N138 139.34(18) . . ?
N131 Mn4 Li11 111.8(2) . 1_455 ?
N145 Mn4 Li11 110.2(2) . 1_455 ?
O151 Mn4 Li11 78.8(3) . 1_455 ?
O122 Mn4 Li11 93.6(3) . 1_455 ?
O147 Mn4 Li11 39.8(2) . 1_455 ?
O155 Mn4 Li11 39.0(2) . 1_455 ?
N138 Mn4 Li11 152.5(3) . 1_455 ?
C102 N101 C106 119.9(5) . . ?
C102 N101 Mn3 118.6(4) . . ?
C106 N101 Mn3 120.5(4) . . ?
N101 C102 C103 121.9(6) . . ?
N101 C102 C116 114.6(5) . . ?
C103 C102 C116 123.5(6) . . ?
C104 C103 C102 118.3(7) . . ?
C103 C104 C105 119.8(7) . . ?
C106 C105 C104 118.7(6) . . ?
N101 C106 C105 121.4(7) . . ?
N101 C106 C107 114.8(6) . . ?
C105 C106 C107 123.6(6) . . ?
N108 C107 C106 112.0(5) . . ?
C107 N108 C109 112.1(5) . . ?
C107 N108 C119 115.4(5) . . ?
C109 N108 C119 110.3(5) . . ?
C107 N108 Mn3 106.3(4) . . ?
C109 N108 Mn3 106.5(4) . . ?
C119 N108 Mn3 105.6(4) . . ?
N108 C109 C110 110.3(6) . . ?
N115 C110 C111 119.8(7) . . ?
N115 C110 C109 115.9(6) . . ?
C111 C110 C109 124.3(7) . . ?
C112 C111 C110 118.2(8) . . ?
C111 C112 C113 121.7(7) . . ?
C114 C113 C112 117.8(8) . . ?
N115 C114 C113 121.3(7) . . ?
N115 C114 C124 114.3(6) . . ?
C113 C114 C124 124.3(7) . . ?
C114 N115 C110 121.1(6) . . ?
C114 N115 Mn3 117.7(5) . . ?
C110 N115 Mn3 121.1(5) . . ?
O117 C116 O118 125.4(6) . . ?
O117 C116 C102 116.0(6) . . ?
O118 C116 C102 118.6(6) . . ?
C116 O117 Li12 145.6(5) . . ?
C116 O117 Mn3 119.3(4) . . ?
Li12 O117 Mn3 95.1(4) . . ?
C116 O118 Li11 123.3(5) . . ?
N108 C119 C123 114.9(6) . . ?
N108 C119 C120 112.9(5) . . ?
C123 C119 C120 114.0(5) . . ?
O122 C120 O121 124.6(6) . . ?
O122 C120 C119 117.0(6) . . ?
O121 C120 C119 118.2(5) . . ?
C120 O121 Mn3 121.4(4) . . ?
C120 O122 Mn4 120.3(4) . . ?
O126 C124 O125 126.5(7) . . ?
O126 C124 C114 118.4(6) . . ?
O125 C124 C114 115.1(6) . . ?
C124 O125 Li12 139.0(6) . . ?
C124 O125 Mn3 121.0(4) . . ?
Li12 O125 Mn3 99.0(4) . . ?
C132 N131 C136 120.1(6) . . ?
C132 N131 Mn4 117.5(4) . . ?
C136 N131 Mn4 121.5(4) . . ?
N131 C132 C133 122.5(6) . . ?
N131 C132 C146 115.8(6) . . ?
C133 C132 C146 121.7(6) . . ?
C132 C133 C134 116.5(7) . . ?
C135 C134 C133 120.0(7) . . ?
C134 C135 C136 121.0(7) . . ?
N131 C136 C135 119.7(7) . . ?
N131 C136 C137 116.8(6) . . ?
C135 C136 C137 123.4(6) . . ?
N138 C137 C136 112.5(5) . . ?
C137 N138 C139 110.8(5) . . ?
C137 N138 C149 108.7(5) . . ?
C139 N138 C149 115.5(5) . . ?
C137 N138 Mn4 106.5(4) . . ?
C139 N138 Mn4 110.7(4) . . ?
C149 N138 Mn4 104.0(3) . . ?
N138 C139 C140 113.7(5) . . ?
N145 C140 C141 120.6(7) . . ?
N145 C140 C139 118.8(6) . . ?
C141 C140 C139 120.6(6) . . ?
C142 C141 C140 119.3(7) . . ?
C141 C142 C143 119.1(7) . . ?
C144 C143 C142 119.4(7) . . ?
N145 C144 C143 121.8(6) . . ?
N145 C144 C154 114.5(6) . . ?
C143 C144 C154 123.6(6) . . ?
C140 N145 C144 119.7(6) . . ?
C140 N145 Mn4 123.0(5) . . ?
C144 N145 Mn4 116.7(4) . . ?
O148 C146 O147 125.9(6) . . ?
O148 C146 C132 118.3(6) . . ?
O147 C146 C132 115.8(6) . . ?
C146 O147 Li11 150.1(5) . 1_455 ?
C146 O147 Mn4 116.7(4) . . ?
Li11 O147 Mn4 93.0(4) 1_455 . ?
N138 C149 C153 116.1(5) . . ?
N138 C149 C150 113.4(5) . . ?
C153 C149 C150 113.0(5) . . ?
O151 C150 O152 123.4(6) . . ?
O151 C150 C149 118.7(6) . . ?
O152 C150 C149 117.5(6) . . ?
C150 O151 Mn4 121.9(4) . . ?
O156 C154 O155 125.3(6) . . ?
O156 C154 C144 117.3(6) . . ?
O155 C154 C144 117.3(6) . . ?
O156 C154 Li12 40.4(4) . 1_455 ?
O155 C154 Li12 89.5(4) . 1_455 ?
C144 C154 Li12 144.7(5) . 1_455 ?
C154 O155 Li11 150.8(5) . 1_455 ?
C154 O155 Mn4 115.3(4) . . ?
Li11 O155 Mn4 93.9(4) 1_455 . ?
C154 O156 Li12 114.8(6) . 1_455 ?
O118 Li11 O155 124.5(7) . 1_655 ?
O118 Li11 O147 118.5(6) . 1_655 ?
O155 Li11 O147 91.8(4) 1_655 1_655 ?
O118 Li11 O230 116.8(5) . 1_655 ?
O155 Li11 O230 96.6(5) 1_655 1_655 ?
O147 Li11 O230 103.7(6) 1_655 1_655 ?
O118 Li11 Mn4 150.8(6) . 1_655 ?
O155 Li11 Mn4 47.2(2) 1_655 1_655 ?
O147 Li11 Mn4 47.2(2) 1_655 1_655 ?
O230 Li11 Mn4 92.3(4) 1_655 1_655 ?
O118 Li11 Li12 78.9(4) . . ?
O155 Li11 Li12 59.2(4) 1_655 . ?
O147 Li11 Li12 150.5(5) 1_655 . ?
O230 Li11 Li12 86.7(4) 1_655 . ?
Mn4 Li11 Li12 105.7(4) 1_655 . ?
O280 Li12 O156 117.0(6) 1_654 1_655 ?
O280 Li12 O125 120.1(6) 1_654 . ?
O156 Li12 O125 106.9(6) 1_655 . ?
O280 Li12 O117 111.0(6) 1_654 . ?
O156 Li12 O117 109.1(6) 1_655 . ?
O125 Li12 O117 89.1(5) . . ?
O280 Li12 C154 97.9(5) 1_654 1_655 ?
O156 Li12 C154 24.7(3) 1_655 1_655 ?
O125 Li12 C154 131.6(6) . 1_655 ?
O117 Li12 C154 105.0(5) . 1_655 ?
O280 Li12 Mn3 133.4(5) 1_654 . ?
O156 Li12 Mn3 109.4(5) 1_655 . ?
O125 Li12 Mn3 43.8(3) . . ?
O117 Li12 Mn3 46.0(3) . . ?
C154 Li12 Mn3 125.0(4) 1_655 . ?
O280 Li12 Li11 75.3(4) 1_654 . ?
O156 Li12 Li11 81.4(4) 1_655 . ?
O125 Li12 Li11 152.9(5) . . ?
O117 Li12 Li11 63.9(4) . . ?
C154 Li12 Li11 59.5(3) 1_655 . ?
Mn3 Li12 Li11 109.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O30 H31 O220 0.814(12) 2.02(3) 2.787(8) 158(7) .
O30 H32 O210 0.819(12) 1.99(3) 2.736(8) 151(7) 1_465
O130 H131 O240 0.814(12) 2.02(2) 2.804(9) 163(7) 1_655
O130 H132 O250 0.822(12) 1.96(2) 2.769(8) 168(8) .
O200 H201 O270 0.819(12) 2.03(3) 2.812(7) 160(8) 1_655
O200 H202 O51 0.820(12) 1.947(17) 2.762(6) 172(8) .
O210 H211 O270 0.814(12) 2.04(2) 2.844(8) 171(10) 1_655
O210 H212 O52 0.819(12) 1.978(16) 2.795(8) 175(11) .
O220 H221 O56 0.822(12) 2.06(4) 2.819(8) 154(9) 1_455
O220 H222 O300 0.825(12) 2.33(8) 2.833(11) 120(8) 1_465
O220 H222 O310 0.825(12) 2.58(4) 3.348(13) 156(8) 1_466
O230 H231 O260 0.822(12) 2.01(2) 2.825(7) 169(8) .
O230 H232 O151 0.821(12) 1.99(3) 2.776(7) 159(7) .
O240 H241 O156 0.823(12) 2.09(5) 2.802(8) 145(8) .
O240 H242 O310 0.826(12) 2.08(5) 2.828(11) 150(9) .
O250 H251 O260 0.813(12) 2.09(3) 2.877(8) 165(9) 1_645
O250 H252 O152 0.817(12) 2.03(3) 2.826(7) 164(9) 1_645
O260 H261 O18 0.826(12) 2.19(4) 2.906(7) 144(6) .
O260 H262 O48 0.826(12) 1.911(18) 2.732(7) 172(9) 1_455
O270 H271 O148 0.824(12) 1.890(18) 2.709(7) 172(8) .
O270 H272 O118 0.820(12) 2.070(19) 2.879(7) 169(7) 1_455
O280 H281 O230 0.824(12) 2.08(3) 2.861(7) 158(8) 1_556
O280 H282 O26 0.823(12) 1.97(2) 2.772(7) 166(6) .
O290 H291 O200 0.821(12) 2.05(3) 2.844(7) 161(8) 1_554
O290 H292 O126 0.820(12) 1.97(3) 2.745(6) 156(7) .

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055

# start Validation Reply Form
_vrf_PLAT306_MK396mn_TW_P1       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O300 Check 
RESPONSE: Water molecules containing O300 and O310 are
disordered and hydrogen atoms could not be localized.
;
_vrf_PLAT430_MK396mn_TW_P1       
;
PROBLEM: Short Inter D...A Contact  O52    ..  O300    ..       2.75 Ang.  
RESPONSE: Water molecules containing O300 and O310 form
hydrogen bonds at typical distances.
;
_vrf_PLAT780_MK396mn_TW_P1       
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: We feel that the representation is ok.
;
_vrf_PLAT910_MK396mn_TW_P1       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          14 Note  
RESPONSE: 14 reflections at very low angles were shaded or
partly shaded by the beam stopper and therefore excluded from
the refinement. Intensities were zero or way too low compared
to calculated intensities. 
;
_vrf_PLAT915_MK396mn_TW_P1       
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         26 %     
RESPONSE: Natural L-alanine was used for synthesis. Absolute
configuration is known. Refinement in P-1 gave a 50:50
inversion disorder of the carbon alpha atom which is not
present in the refinement in space group P1. 
;
_vrf_PLAT987_MK396mn_TW_P1       
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Natural L-alanine was used for synthesis. Absolute
configuration is known. Refinement in P-1 gave a 50:50
inversion disorder of the carbon alpha atom which is not
present in the refinement in space group P1. 
;
# end Validation Reply Form_shelxl_version_number 2013-2


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
