# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Solid1
_database_code_depnum_ccdc_archive 'CCDC 1862630'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIt Delhi
India
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C81.99 H69.96 Mn5 N6 O32 S4, 4(C4 H9 N O), 2.012(C H3)'
_chemical_formula_sum            'C100 H112 Mn5 N10 O36 S4'
_chemical_formula_weight         2432.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1105(15)
_cell_length_b                   13.2436(19)
_cell_length_c                   19.263(2)
_cell_angle_alpha                85.021(4)
_cell_angle_beta                 79.039(5)
_cell_angle_gamma                84.421(4)
_cell_volume                     2762.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      1.461
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1259.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48723
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.558
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11268
_reflns_number_total             13859
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+4.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C47A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(N2A)=Sof(C49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(N2)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C47)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C26(H26), C25(H25), C32(H32), C24(H24), C19(H19),
 C20(H20), C29(H29), C18(H18), C30(H30), C31(H31), C10(H10), C3(H3), C5(H5),
 C6(H6), C12(H12), C11(H11), C4(H4), C9(H9)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C42(H,HA,HB),
 C39(HC,HD,HE), C40(HF,HG,HH), C46(HI,HJ,HK), C44(HL,HM,HN), C43(HO,HP,HQ),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C50A(H50D,H50E,
 H50F), C49A(H49D,H49E,H49F), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.000000 0.500000 0.000000 0.01134(11) Uani 1 2 d S T P . .
Mn2 Mn 0.85986(3) 0.44210(3) 0.18619(2) 0.01335(9) Uani 1 1 d . . . . .
Mn3 Mn 0.39987(4) 0.69102(3) 0.81834(2) 0.01597(9) Uani 1 1 d . . . . .
S2 S 1.37424(6) -0.09340(5) 0.07219(3) 0.01712(13) Uani 1 1 d . . . . .
S1 S 0.27750(9) 0.87114(6) 0.38746(4) 0.0347(2) Uani 1 1 d . . . . .
O4 O 0.75400(16) 0.38653(14) 0.11393(9) 0.0153(3) Uani 1 1 d . . . . .
O2 O 1.04311(17) 0.35138(14) 0.04531(9) 0.0181(4) Uani 1 1 d . . . . .
O16 O 0.95569(16) -0.43822(14) 0.10546(9) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.81079(16) 0.47439(14) 0.00980(9) 0.0162(3) Uani 1 1 d . . . . .
O1 O 1.00860(17) 0.32780(14) 0.16371(9) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.54237(18) 0.45856(16) 0.22288(10) 0.0222(4) Uani 1 1 d . . . . .
O14 O 1.42294(18) -0.10089(15) -0.00208(11) 0.0231(4) Uani 1 1 d . . . . .
O11 O 0.3004(2) 0.83252(16) 0.85565(11) 0.0249(4) Uani 1 1 d . . . . .
O5 O 0.70696(18) 0.54836(16) 0.21400(11) 0.0245(4) Uani 1 1 d . . . . .
O15 O 0.98161(18) -0.44559(15) 0.21628(10) 0.0205(4) Uani 1 1 d . . . . .
O12 O 0.58605(18) 0.72794(16) 0.77913(11) 0.0235(4) Uani 1 1 d . U . . .
O13 O 1.45479(18) -0.10907(15) 0.12283(12) 0.0238(4) Uani 1 1 d . . . . .
O9 O 0.1897(2) 0.63964(18) 0.71410(10) 0.0285(5) Uani 1 1 d . . . . .
O10 O 0.3386(2) 0.73729(18) 0.72252(11) 0.0333(5) Uani 1 1 d . . . . .
N3 N 0.54841(19) 0.33944(17) 0.07337(11) 0.0155(4) Uani 1 1 d . . . . .
O8 O 0.1564(3) 0.8724(3) 0.37063(13) 0.0531(9) Uani 1 1 d . . . . .
C17 C 0.6160(2) 0.4157(2) -0.04363(12) 0.0155(4) Uani 1 1 d . . . . .
H17 H 0.675491 0.452062 -0.075581 0.019 Uiso 1 1 calc R . . . .
O7 O 0.3417(3) 0.96216(18) 0.37529(13) 0.0508(8) Uani 1 1 d . . . . .
C16 C 0.6299(2) 0.39061(18) 0.02593(12) 0.0139(4) Uani 1 1 d . . . . .
N1 N 0.2191(2) 0.99432(19) 0.85267(13) 0.0247(5) Uani 1 1 d . . . . .
C22 C 1.1394(2) 0.20515(19) 0.09642(13) 0.0145(4) Uani 1 1 d . . . . .
C15 C 0.7408(2) 0.42018(18) 0.05158(12) 0.0135(4) Uani 1 1 d . . . . .
C23 C 1.1869(2) 0.17109(19) 0.02900(13) 0.0163(5) Uani 1 1 d . . . . .
H23 H 1.168110 0.209863 -0.012008 0.020 Uiso 1 1 calc R . . . .
C21 C 1.0566(2) 0.30290(19) 0.10227(13) 0.0142(4) Uani 1 1 d . . . . .
C26 C 1.2612(2) 0.0809(2) 0.02207(13) 0.0173(5) Uani 1 1 d . . . . .
H26 H 1.293156 0.057175 -0.023491 0.021 Uiso 1 1 calc R . . . .
C25 C 1.2433(2) 0.0595(2) 0.14991(14) 0.0193(5) Uani 1 1 d . . . . .
H25 H 1.263854 0.021349 0.190747 0.023 Uiso 1 1 calc R . . . .
C32 C 1.1017(2) -0.27124(19) 0.06806(13) 0.0165(5) Uani 1 1 d . . . . .
H32 H 1.052800 -0.285517 0.035200 0.020 Uiso 1 1 calc R . . . .
C24 C 1.1684(2) 0.1491(2) 0.15636(13) 0.0182(5) Uani 1 1 d . . . . .
H24 H 1.136503 0.172529 0.202011 0.022 Uiso 1 1 calc R . . . .
C33 C 1.0862(2) -0.32155(19) 0.13563(13) 0.0162(5) Uani 1 1 d . . . . .
C27 C 1.2883(2) 0.02586(19) 0.08232(14) 0.0162(5) Uani 1 1 d . . . . .
C34 C 1.0026(2) -0.40627(19) 0.15395(13) 0.0159(5) Uani 1 1 d . . . . .
C19 C 0.4287(2) 0.3335(2) -0.01685(14) 0.0205(5) Uani 1 1 d . . . . .
H19 H 0.357082 0.313196 -0.030182 0.025 Uiso 1 1 calc R . . . .
C20 C 0.4506(2) 0.3108(2) 0.05126(14) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.393517 0.273120 0.083929 0.023 Uiso 1 1 calc R . . . .
C29 C 1.1888(2) -0.20011(19) 0.04895(13) 0.0170(5) Uani 1 1 d . . . . .
H29 H 1.200476 -0.166116 0.002961 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5949(2) 0.5346(2) 0.23283(13) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.2645(3) 0.7041(2) 0.69057(13) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.5148(2) 0.6194(2) 0.27039(13) 0.0183(5) Uani 1 1 d . . . . .
O18 O 0.7062(3) 0.9306(3) 0.34190(16) 0.0541(8) Uani 1 1 d . . . . .
C28 C 1.2585(2) -0.17957(19) 0.09799(14) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.2662(3) 0.7478(2) 0.61496(13) 0.0201(5) Uani 1 1 d . . . . .
C36 C 0.3114(3) 0.9232(2) 0.83468(14) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.5132(2) 0.3866(2) -0.06559(14) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.500916 0.402544 -0.112902 0.023 Uiso 1 1 calc R . . . .
C30 C 1.2415(3) -0.2262(2) 0.16636(14) 0.0200(5) Uani 1 1 d . . . . .
H30 H 1.288151 -0.209661 0.199694 0.024 Uiso 1 1 calc R . . . .
C31 C 1.1548(3) -0.2976(2) 0.18490(14) 0.0211(5) Uani 1 1 d . . . . .
H31 H 1.142168 -0.330237 0.231300 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3193(3) 0.6838(3) 0.33504(15) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.235344 0.675782 0.354693 0.033 Uiso 1 1 calc R . . . .
N4 N 0.7904(3) 0.9090(3) 0.43967(15) 0.0363(6) Uani 1 1 d . . . . .
C3 C 0.1851(3) 0.7165(2) 0.57594(15) 0.0251(6) Uani 1 1 d . . . . .
H3 H 0.129481 0.667514 0.596668 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3484(3) 0.8198(2) 0.58513(16) 0.0265(6) Uani 1 1 d . . . . .
H5 H 0.402492 0.842037 0.612265 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3508(3) 0.8589(2) 0.51534(16) 0.0289(6) Uani 1 1 d . . . . .
H6 H 0.407340 0.907013 0.494159 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5640(3) 0.7093(2) 0.27698(15) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.647651 0.717873 0.256774 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4273(3) 0.9560(2) 0.78875(17) 0.0275(6) Uani 1 1 d . . . . .
H35A H 0.489720 0.898167 0.784169 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.457410 1.010733 0.810252 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.410756 0.980605 0.741743 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.3917(3) 0.6061(2) 0.29997(14) 0.0249(6) Uani 1 1 d . . . . .
H11 H 0.358082 0.544041 0.296007 0.030 Uiso 1 1 calc R . . . .
C38 C 0.2288(3) 1.1026(2) 0.83124(17) 0.0312(7) Uani 1 1 d . . . . .
H38A H 0.301200 1.124987 0.845817 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.154737 1.141945 0.853960 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.237025 1.113114 0.779626 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.2694(3) 0.8265(2) 0.47745(14) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.3704(3) 0.7737(2) 0.34129(14) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.1849(3) 0.7565(2) 0.50683(15) 0.0268(6) Uani 1 1 d . . . . .
H4 H 0.128420 0.736500 0.480288 0.032 Uiso 1 1 calc R . . . .
C9 C 0.4924(3) 0.7875(2) 0.31287(15) 0.0280(6) Uani 1 1 d . . . . .
H9 H 0.526525 0.848954 0.317779 0.034 Uiso 1 1 calc R . . . .
C37 C 0.0994(3) 0.9657(3) 0.89119(18) 0.0332(7) Uani 1 1 d . . . . .
H37A H 0.097765 0.891591 0.893397 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.034557 0.997901 0.866614 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.085647 0.988290 0.939389 0.050 Uiso 1 1 calc GR . . . .
O17 O 0.9444(4) 0.6473(3) 0.4898(2) 0.0731(10) Uani 1 1 d . . . . .
C41 C 0.7891(3) 0.9451(3) 0.37224(19) 0.0366(7) Uani 1 1 d . . . . .
N5 N 0.7944(4) 0.5739(3) 0.4539(2) 0.0581(10) Uani 1 1 d . . . . .
C42 C 0.8958(4) 1.0049(3) 0.3344(2) 0.0475(9) Uani 1 1 d . . . . .
H H 0.971025 0.959096 0.325959 0.071 Uiso 1 1 calc GR . . . .
HA H 0.907268 1.058646 0.363834 0.071 Uiso 1 1 calc GR . . . .
HB H 0.877650 1.035503 0.288928 0.071 Uiso 1 1 calc GR . . . .
C39 C 0.8877(3) 0.9191(3) 0.47857(19) 0.0413(8) Uani 1 1 d . . . . .
HC H 0.952948 0.955373 0.447998 0.062 Uiso 1 1 calc GR . . . .
HD H 0.921415 0.851356 0.493685 0.062 Uiso 1 1 calc GR . . . .
HE H 0.854387 0.957249 0.520319 0.062 Uiso 1 1 calc GR . . . .
C40 C 0.6868(4) 0.8544(3) 0.4780(2) 0.0439(9) Uani 1 1 d . . . . .
HF H 0.644183 0.892370 0.518232 0.066 Uiso 1 1 calc GR . . . .
HG H 0.717211 0.786748 0.495261 0.066 Uiso 1 1 calc GR . . . .
HH H 0.629562 0.847511 0.446042 0.066 Uiso 1 1 calc GR . . . .
C46 C 0.9178(5) 0.6828(4) 0.3667(2) 0.0619(13) Uani 1 1 d . . . . .
HI H 0.990219 0.720909 0.363581 0.093 Uiso 1 1 calc GR . . . .
HJ H 0.848319 0.729390 0.356529 0.093 Uiso 1 1 calc GR . . . .
HK H 0.935924 0.630693 0.332197 0.093 Uiso 1 1 calc GR . . . .
C44 C 0.7177(6) 0.5613(4) 0.4042(3) 0.0693(15) Uani 1 1 d . . . . .
HL H 0.644555 0.609573 0.412223 0.104 Uiso 1 1 calc GR . . . .
HM H 0.692491 0.491743 0.410314 0.104 Uiso 1 1 calc GR . . . .
HN H 0.763283 0.574095 0.355917 0.104 Uiso 1 1 calc GR . . . .
C45 C 0.8856(5) 0.6324(4) 0.4405(3) 0.0600(12) Uani 1 1 d . . . . .
C43 C 0.7637(7) 0.5282(4) 0.5276(3) 0.086(2) Uani 1 1 d . . . . .
HO H 0.689026 0.564551 0.552454 0.129 Uiso 1 1 calc GR . . . .
HP H 0.831939 0.533561 0.552267 0.129 Uiso 1 1 calc GR . . . .
HQ H 0.749780 0.456459 0.526593 0.129 Uiso 1 1 calc GR . . . .
C48 C 0.741(2) 0.5770(16) 0.7958(12) 0.042(6) Uani 0.503(9) 1 d . . . A 1
H48A H 0.763153 0.507182 0.781907 0.064 Uiso 0.503(9) 1 calc GR . . A 1
H48B H 0.654302 0.584091 0.818647 0.064 Uiso 0.503(9) 1 calc GR . . A 1
H48C H 0.792489 0.592342 0.828964 0.064 Uiso 0.503(9) 1 calc GR . . A 1
N2 N 0.7594(5) 0.6423(4) 0.7376(2) 0.0226(14) Uani 0.503(9) 1 d . . . A 1
C49 C 0.8983(8) 0.6751(9) 0.6804(5) 0.038(2) Uani 0.503(9) 1 d . . . A 1
H49A H 0.923212 0.738264 0.694345 0.057 Uiso 0.503(9) 1 calc GR . . A 1
H49B H 0.884698 0.684799 0.631376 0.057 Uiso 0.503(9) 1 calc GR . . A 1
H49C H 0.963183 0.620333 0.684072 0.057 Uiso 0.503(9) 1 calc GR . . A 1
C47 C 0.6737(6) 0.7174(6) 0.7321(4) 0.0222(14) Uani 0.503(9) 1 d . . . A 1
C50 C 0.7357(9) 0.8138(8) 0.6683(5) 0.040(2) Uani 0.503(9) 1 d . . . A 1
H50A H 0.668821 0.853018 0.648708 0.060 Uiso 0.503(9) 1 calc GR . . A 1
H50B H 0.794006 0.782097 0.629948 0.060 Uiso 0.503(9) 1 calc GR . . A 1
H50C H 0.778197 0.859288 0.691146 0.060 Uiso 0.503(9) 1 calc GR . . A 1
C47A C 0.6925(6) 0.6773(5) 0.7585(4) 0.0200(14) Uani 0.497(9) 1 d . . . A 2
C50A C 0.6843(10) 0.7899(8) 0.6657(5) 0.040(2) Uani 0.497(9) 1 d . . . A 2
H50D H 0.609242 0.757283 0.664665 0.060 Uiso 0.497(9) 1 calc GR . . A 2
H50E H 0.725895 0.806880 0.617064 0.060 Uiso 0.497(9) 1 calc GR . . A 2
H50F H 0.662934 0.852152 0.690925 0.060 Uiso 0.497(9) 1 calc GR . . A 2
N2A N 0.7707(5) 0.7164(4) 0.7041(3) 0.0264(15) Uani 0.497(9) 1 d . . . A 2
C49A C 0.8768(9) 0.6296(9) 0.6878(5) 0.037(2) Uani 0.497(9) 1 d . . . A 2
H49D H 0.940576 0.636678 0.715530 0.056 Uiso 0.497(9) 1 calc GR . . A 2
H49E H 0.912608 0.634723 0.637190 0.056 Uiso 0.497(9) 1 calc GR . . A 2
H49F H 0.843478 0.563296 0.700613 0.056 Uiso 0.497(9) 1 calc GR . . A 2
C48A C 0.7340(16) 0.5781(10) 0.8028(10) 0.019(3) Uani 0.497(9) 1 d . . . A 2
H48D H 0.767532 0.597420 0.842788 0.029 Uiso 0.497(9) 1 calc GR . . A 2
H48E H 0.797183 0.536842 0.772342 0.029 Uiso 0.497(9) 1 calc GR . . A 2
H48F H 0.662881 0.538710 0.820619 0.029 Uiso 0.497(9) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.1314(18) 2_765 ?
Mn1 O2 2.1314(18) . ?
Mn1 O16 2.2066(17) 1_565 ?
Mn1 O16 2.2066(17) 2_755 ?
Mn1 O3 2.1322(17) 2_765 ?
Mn1 O3 2.1322(17) . ?
Mn2 O4 2.1979(18) . ?
Mn2 O16 2.3097(18) 1_565 ?
Mn2 O1 2.1366(19) . ?
Mn2 O5 2.115(2) . ?
Mn2 O15 2.2842(19) 1_565 ?
Mn2 O9 2.1255(19) 2_666 ?
Mn2 C34 2.638(3) 1_565 ?
Mn3 O4 2.2227(17) 2_666 ?
Mn3 O6 2.190(2) 2_666 ?
Mn3 O11 2.186(2) . ?
Mn3 O12 2.151(2) . ?
Mn3 O10 2.109(2) . ?
Mn3 N3 2.260(2) 2_666 ?
S2 O14 1.439(2) . ?
S2 O13 1.434(2) . ?
S2 C27 1.770(3) . ?
S2 C28 1.774(3) . ?
S1 O8 1.441(3) . ?
S1 O7 1.439(3) . ?
S1 C7 1.771(3) . ?
S1 C8 1.764(3) . ?
O4 C15 1.274(3) . ?
O2 C21 1.249(3) . ?
O16 C34 1.272(3) . ?
O3 C15 1.240(3) . ?
O1 C21 1.260(3) . ?
O6 C14 1.257(3) . ?
O11 C36 1.244(3) . ?
O5 C14 1.256(3) . ?
O15 C34 1.255(3) . ?
O12 C47 1.204(6) . ?
O12 C47A 1.312(8) . ?
O9 C1 1.246(4) . ?
O10 C1 1.249(4) . ?
N3 C16 1.346(3) . ?
N3 C20 1.338(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C17 C18 1.389(3) . ?
C16 C15 1.508(3) . ?
N1 C36 1.339(4) . ?
N1 C38 1.465(4) . ?
N1 C37 1.462(4) . ?
C22 C23 1.401(3) . ?
C22 C21 1.513(3) . ?
C22 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(4) . ?
C25 C27 1.397(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C32 C29 1.394(3) . ?
C24 H24 0.9500 . ?
C33 C34 1.502(3) . ?
C33 C31 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C19 C18 1.391(4) . ?
C20 H20 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(3) . ?
C14 C13 1.510(3) . ?
C1 C2 1.517(3) . ?
C13 C12 1.384(4) . ?
C13 C11 1.399(4) . ?
O18 C41 1.219(5) . ?
C28 C30 1.392(4) . ?
C2 C3 1.390(4) . ?
C2 C5 1.395(4) . ?
C36 C35 1.496(4) . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 H31 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C8 1.393(5) . ?
N4 C41 1.347(5) . ?
N4 C39 1.449(4) . ?
N4 C40 1.462(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C9 1.391(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C11 H11 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C7 C4 1.392(4) . ?
C8 C9 1.385(4) . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O17 C45 1.288(6) . ?
C41 C42 1.522(6) . ?
N5 C44 1.427(6) . ?
N5 C45 1.309(7) . ?
N5 C43 1.484(7) . ?
C42 H 0.9800 . ?
C42 HA 0.9800 . ?
C42 HB 0.9800 . ?
C39 HC 0.9800 . ?
C39 HD 0.9800 . ?
C39 HE 0.9800 . ?
C40 HF 0.9800 . ?
C40 HG 0.9800 . ?
C40 HH 0.9800 . ?
C46 HI 0.9800 . ?
C46 HJ 0.9800 . ?
C46 HK 0.9800 . ?
C46 C45 1.511(7) . ?
C44 HL 0.9800 . ?
C44 HM 0.9800 . ?
C44 HN 0.9800 . ?
C43 HO 0.9800 . ?
C43 HP 0.9800 . ?
C43 HQ 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 N2 1.35(2) . ?
N2 C49 1.785(10) . ?
N2 C47 1.320(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 C50 1.787(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47A N2A 1.330(8) . ?
C47A C48A 1.581(13) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C50A N2A 1.542(10) . ?
N2A C49A 1.571(11) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 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
O2 Mn1 O2 180.00(5) 2_765 . ?
O2 Mn1 O16 91.50(7) . 1_565 ?
O2 Mn1 O16 88.50(7) . 2_755 ?
O2 Mn1 O16 88.50(7) 2_765 1_565 ?
O2 Mn1 O16 91.50(7) 2_765 2_755 ?
O2 Mn1 O3 87.76(7) 2_765 . ?
O2 Mn1 O3 92.24(7) 2_765 2_765 ?
O2 Mn1 O3 87.76(7) . 2_765 ?
O2 Mn1 O3 92.24(7) . . ?
O16 Mn1 O16 180.00(4) 1_565 2_755 ?
O3 Mn1 O16 88.62(7) 2_765 2_755 ?
O3 Mn1 O16 88.61(7) . 1_565 ?
O3 Mn1 O16 91.38(7) 2_765 1_565 ?
O3 Mn1 O16 91.39(7) . 2_755 ?
O3 Mn1 O3 180.0 . 2_765 ?
O4 Mn2 O16 96.09(6) . 1_565 ?
O4 Mn2 O15 152.76(7) . 1_565 ?
O4 Mn2 C34 124.75(7) . 1_565 ?
O16 Mn2 C34 28.83(7) 1_565 1_565 ?
O1 Mn2 O4 93.69(7) . . ?
O1 Mn2 O16 93.49(7) . 1_565 ?
O1 Mn2 O15 93.39(8) . 1_565 ?
O1 Mn2 C34 93.88(8) . 1_565 ?
O5 Mn2 O4 86.27(8) . . ?
O5 Mn2 O16 90.38(7) . 1_565 ?
O5 Mn2 O1 176.11(8) . . ?
O5 Mn2 O15 88.39(8) . 1_565 ?
O5 Mn2 O9 89.33(9) . 2_666 ?
O5 Mn2 C34 89.33(8) . 1_565 ?
O15 Mn2 O16 57.23(6) 1_565 1_565 ?
O15 Mn2 C34 28.39(7) 1_565 1_565 ?
O9 Mn2 O4 106.68(8) 2_666 . ?
O9 Mn2 O16 157.16(8) 2_666 1_565 ?
O9 Mn2 O1 86.96(8) 2_666 . ?
O9 Mn2 O15 99.93(8) 2_666 1_565 ?
O9 Mn2 C34 128.33(9) 2_666 1_565 ?
O4 Mn3 N3 73.87(7) 2_666 2_666 ?
O6 Mn3 O4 84.93(7) 2_666 2_666 ?
O6 Mn3 N3 99.15(8) 2_666 2_666 ?
O11 Mn3 O4 85.96(7) . 2_666 ?
O11 Mn3 O6 166.71(8) . 2_666 ?
O11 Mn3 N3 87.56(8) . 2_666 ?
O12 Mn3 O4 157.92(8) . 2_666 ?
O12 Mn3 O6 86.56(8) . 2_666 ?
O12 Mn3 O11 105.29(8) . . ?
O12 Mn3 N3 87.47(8) . 2_666 ?
O10 Mn3 O4 105.36(8) . 2_666 ?
O10 Mn3 O6 88.31(9) . 2_666 ?
O10 Mn3 O11 84.80(9) . . ?
O10 Mn3 O12 94.69(9) . . ?
O10 Mn3 N3 172.36(9) . 2_666 ?
O14 S2 C27 107.79(12) . . ?
O14 S2 C28 108.33(12) . . ?
O13 S2 O14 120.15(13) . . ?
O13 S2 C27 109.53(12) . . ?
O13 S2 C28 107.44(12) . . ?
C27 S2 C28 102.10(12) . . ?
O8 S1 C7 108.09(16) . . ?
O8 S1 C8 107.22(17) . . ?
O7 S1 O8 120.07(19) . . ?
O7 S1 C7 108.34(17) . . ?
O7 S1 C8 108.65(16) . . ?
C8 S1 C7 103.19(13) . . ?
Mn2 O4 Mn3 106.55(7) . 2_666 ?
C15 O4 Mn2 130.16(16) . . ?
C15 O4 Mn3 117.81(15) . 2_666 ?
C21 O2 Mn1 142.89(17) . . ?
Mn1 O16 Mn2 108.91(7) 1_545 1_545 ?
C34 O16 Mn1 143.72(16) . 1_545 ?
C34 O16 Mn2 90.07(14) . 1_545 ?
C15 O3 Mn1 133.43(17) . . ?
C21 O1 Mn2 124.22(17) . . ?
C14 O6 Mn3 136.23(17) . 2_666 ?
C36 O11 Mn3 132.29(19) . . ?
C14 O5 Mn2 129.93(18) . . ?
C34 O15 Mn2 91.67(15) . 1_545 ?
C47 O12 Mn3 145.1(3) . . ?
C47A O12 Mn3 136.3(3) . . ?
C1 O9 Mn2 134.32(19) . 2_666 ?
C1 O10 Mn3 133.5(2) . . ?
C16 N3 Mn3 114.12(16) . 2_666 ?
C20 N3 Mn3 128.18(17) . 2_666 ?
C20 N3 C16 117.7(2) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(2) . . ?
C18 C17 H17 120.7 . . ?
N3 C16 C17 123.2(2) . . ?
N3 C16 C15 116.8(2) . . ?
C17 C16 C15 120.1(2) . . ?
C36 N1 C38 122.7(3) . . ?
C36 N1 C37 120.6(3) . . ?
C37 N1 C38 116.5(3) . . ?
C23 C22 C21 118.8(2) . . ?
C24 C22 C23 119.9(2) . . ?
C24 C22 C21 121.3(2) . . ?
O4 C15 C16 116.9(2) . . ?
O3 C15 O4 126.2(2) . . ?
O3 C15 C16 116.9(2) . . ?
C22 C23 H23 120.0 . . ?
C26 C23 C22 120.1(2) . . ?
C26 C23 H23 120.0 . . ?
O2 C21 O1 126.4(2) . . ?
O2 C21 C22 116.4(2) . . ?
O1 C21 C22 117.2(2) . . ?
C23 C26 H26 120.4 . . ?
C27 C26 C23 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C27 118.9(2) . . ?
C27 C25 H25 120.6 . . ?
C33 C32 H32 120.0 . . ?
C29 C32 H32 120.0 . . ?
C29 C32 C33 119.9(2) . . ?
C22 C24 H24 119.8 . . ?
C25 C24 C22 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 C31 120.0(2) . . ?
C31 C33 C34 119.7(2) . . ?
C26 C27 S2 118.0(2) . . ?
C26 C27 C25 121.6(2) . . ?
C25 C27 S2 120.3(2) . . ?
O16 C34 Mn2 61.10(12) . 1_545 ?
O16 C34 C33 119.2(2) . . ?
O15 C34 Mn2 59.93(13) . 1_545 ?
O15 C34 O16 121.0(2) . . ?
O15 C34 C33 119.8(2) . . ?
C33 C34 Mn2 178.76(19) . 1_545 ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 118.9(2) . . ?
C18 C19 H19 120.5 . . ?
N3 C20 C19 123.1(2) . . ?
N3 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C32 C29 H29 120.4 . . ?
C28 C29 C32 119.1(2) . . ?
C28 C29 H29 120.4 . . ?
O6 C14 C13 116.8(2) . . ?
O5 C14 O6 127.0(2) . . ?
O5 C14 C13 116.2(2) . . ?
O9 C1 O10 127.1(3) . . ?
O9 C1 C2 116.9(3) . . ?
O10 C1 C2 116.0(3) . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 C11 120.1(3) . . ?
C11 C13 C14 120.0(3) . . ?
C29 C28 S2 119.0(2) . . ?
C29 C28 C30 121.8(2) . . ?
C30 C28 S2 119.16(19) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C5 120.3(3) . . ?
C5 C2 C1 119.9(3) . . ?
O11 C36 N1 120.6(3) . . ?
O11 C36 C35 121.3(3) . . ?
N1 C36 C35 118.2(3) . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C28 C30 H30 120.6 . . ?
C31 C30 C28 118.7(2) . . ?
C31 C30 H30 120.6 . . ?
C33 C31 H31 119.8 . . ?
C30 C31 C33 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C8 119.5(3) . . ?
C8 C10 H10 120.3 . . ?
C41 N4 C39 125.3(3) . . ?
C41 N4 C40 118.7(3) . . ?
C39 N4 C40 116.0(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C5 H5 120.1 . . ?
C6 C5 C2 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C9 120.7(3) . . ?
C9 C12 H12 119.6 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C11 H11 120.2 . . ?
C10 C11 C13 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C7 S1 119.0(2) . . ?
C6 C7 C4 122.2(3) . . ?
C4 C7 S1 118.8(2) . . ?
C10 C8 S1 118.9(2) . . ?
C9 C8 S1 119.7(3) . . ?
C9 C8 C10 121.4(3) . . ?
C3 C4 C7 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
C7 C4 H4 120.8 . . ?
C12 C9 H9 120.7 . . ?
C8 C9 C12 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O18 C41 N4 121.8(4) . . ?
O18 C41 C42 120.5(4) . . ?
N4 C41 C42 117.7(3) . . ?
C44 N5 C43 119.7(5) . . ?
C45 N5 C44 123.5(5) . . ?
C45 N5 C43 116.5(5) . . ?
C41 C42 H 109.5 . . ?
C41 C42 HA 109.5 . . ?
C41 C42 HB 109.5 . . ?
H C42 HA 109.5 . . ?
H C42 HB 109.5 . . ?
HA C42 HB 109.5 . . ?
N4 C39 HC 109.5 . . ?
N4 C39 HD 109.5 . . ?
N4 C39 HE 109.5 . . ?
HC C39 HD 109.5 . . ?
HC C39 HE 109.5 . . ?
HD C39 HE 109.5 . . ?
N4 C40 HF 109.5 . . ?
N4 C40 HG 109.5 . . ?
N4 C40 HH 109.5 . . ?
HF C40 HG 109.5 . . ?
HF C40 HH 109.5 . . ?
HG C40 HH 109.5 . . ?
HI C46 HJ 109.5 . . ?
HI C46 HK 109.5 . . ?
HJ C46 HK 109.5 . . ?
C45 C46 HI 109.5 . . ?
C45 C46 HJ 109.5 . . ?
C45 C46 HK 109.5 . . ?
N5 C44 HL 109.5 . . ?
N5 C44 HM 109.5 . . ?
N5 C44 HN 109.5 . . ?
HL C44 HM 109.5 . . ?
HL C44 HN 109.5 . . ?
HM C44 HN 109.5 . . ?
O17 C45 N5 120.3(5) . . ?
O17 C45 C46 121.4(5) . . ?
N5 C45 C46 118.3(5) . . ?
N5 C43 HO 109.5 . . ?
N5 C43 HP 109.5 . . ?
N5 C43 HQ 109.5 . . ?
HO C43 HP 109.5 . . ?
HO C43 HQ 109.5 . . ?
HP C43 HQ 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
C48 N2 C49 130.5(11) . . ?
C47 N2 C48 117.4(11) . . ?
C47 N2 C49 108.3(5) . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 C47 N2 120.0(7) . . ?
O12 C47 C50 126.7(6) . . ?
N2 C47 C50 109.4(5) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O12 C47A N2A 118.8(6) . . ?
O12 C47A C48A 120.7(8) . . ?
N2A C47A C48A 120.1(9) . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N2A C50A H50D 109.5 . . ?
N2A C50A H50E 109.5 . . ?
N2A C50A H50F 109.5 . . ?
C47A N2A C50A 102.0(6) . . ?
C47A N2A C49A 104.5(6) . . ?
C50A N2A C49A 140.1(6) . . ?
N2A C49A H49D 109.5 . . ?
N2A C49A H49E 109.5 . . ?
N2A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Solid2
_database_code_depnum_ccdc_archive 'CCDC 1862632'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIT Delhi
India
;
_audit_update_record             
;
2021-06-19 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C3.417 H2.5 Mn0.25 N0.417 O1.5 S0.167, 0.083(C3 H7 N O), [+ solvents]'
_chemical_formula_sum            'C44 H37 Mn3 N6 O19 S2,[+ solvents]'
_chemical_formula_weight         1182.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9230(14)
_cell_length_b                   14.2931(19)
_cell_length_c                   20.700(3)
_cell_angle_alpha                87.914(6)
_cell_angle_beta                 79.748(4)
_cell_angle_gamma                83.794(4)
_cell_volume                     2582.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    160.0
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      1.520
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77753
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9350
_reflns_number_total             11793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      0.812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+5.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C18(H18), C3(H3), C17(H17), C5(H5), C7(H7), C30(H30),
 C23(H23), C29(H29), C19(H19), C26(H26), C10(H10), C24(H24), C28(H28), C12(H12),
  C31(H31), C37(H37), C44(H44), C35(H35), C9(H9), C11(H11), C38(H38)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.11372(4) 0.87065(2) 0.76171(2) 0.01921(9) Uani 1 1 d . . . . .
Mn2 Mn 0.67659(4) 0.66342(2) 0.76346(2) 0.01754(9) Uani 1 1 d . . . . .
Mn3 Mn 0.28191(4) 0.76454(2) 0.76414(2) 0.01845(9) Uani 1 1 d . . . . .
S1 S -0.07218(8) 0.29766(4) 0.85197(3) 0.02420(13) Uani 1 1 d . . . . .
S2 S 0.58595(8) 1.25996(5) 0.62357(3) 0.02620(14) Uani 1 1 d . . . . .
O2 O 0.3606(2) 0.65742(11) 0.82836(8) 0.0213(3) Uani 1 1 d . . . . .
O8 O -0.08712(19) 0.71198(11) 0.74795(9) 0.0209(3) Uani 1 1 d . . . . .
O5 O 0.16499(19) 0.66951(12) 0.71839(9) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.3969(2) 0.86075(12) 0.81083(10) 0.0262(4) Uani 1 1 d . . . . .
O4 O 0.64951(19) 0.81985(11) 0.78219(9) 0.0219(4) Uani 1 1 d . . . . .
O7 O 0.0333(2) 0.98021(12) 0.73135(10) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.5352(2) 0.54606(13) 0.78271(10) 0.0280(4) Uani 1 1 d . . . . .
O16 O -0.0731(2) 0.18891(14) 1.17006(9) 0.0288(4) Uani 1 1 d . . . . .
O6 O 0.2267(2) 0.87217(12) 0.69834(9) 0.0302(4) Uani 1 1 d . . . . .
O14 O 0.5090(2) 1.28439(14) 0.30264(9) 0.0295(4) Uani 1 1 d . . . . .
O11 O -0.2216(2) 0.34883(15) 0.85611(10) 0.0331(4) Uani 1 1 d . . . . .
O9 O -0.1413(2) 0.86821(14) 0.65748(10) 0.0321(4) Uani 1 1 d . . . . .
H9A H -0.1530 0.8101 0.6459 0.048 Uiso 1 1 d R U . . .
H9B H -0.0554 0.8814 0.6309 0.048 Uiso 1 1 d R U . . .
O19 O 0.7025(2) 0.64540(14) 0.86756(10) 0.0317(4) Uani 1 1 d . . . . .
O10 O -0.0245(3) 0.22497(15) 0.80425(10) 0.0361(5) Uani 1 1 d . . . . .
O15 O 0.2749(2) 1.30701(16) 0.35514(11) 0.0377(5) Uani 1 1 d . . . . .
O13 O 0.5295(3) 1.34270(15) 0.66161(10) 0.0357(5) Uani 1 1 d . . . . .
O12 O 0.7425(2) 1.22015(16) 0.62120(10) 0.0354(5) Uani 1 1 d . . . . .
N1 N -0.1485(2) 0.53950(14) 0.72142(10) 0.0192(4) Uani 1 1 d . . . . .
N3 N 0.7044(2) 1.00028(14) 0.78147(12) 0.0250(5) Uani 1 1 d . . . . .
O17 O 0.1476(3) 0.11859(16) 1.12697(11) 0.0400(5) Uani 1 1 d . . . . .
O18 O 0.0759(3) -0.05512(16) 0.56894(11) 0.0398(5) Uani 1 1 d . . . . .
N2 N 0.0846(3) 0.41005(16) 0.65885(13) 0.0301(5) Uani 1 1 d . . . . .
N5 N 0.1410(3) 0.09112(18) 0.53727(12) 0.0318(5) Uani 1 1 d . . . . .
C2 C 0.2855(3) 0.50399(16) 0.82313(12) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.4030(3) 0.57361(16) 0.81048(12) 0.0199(5) Uani 1 1 d . . . . .
C15 C 0.0285(3) 0.65549(16) 0.72578(12) 0.0177(4) Uani 1 1 d . . . . .
C21 C 0.2740(3) 1.03172(17) 0.68576(12) 0.0209(5) Uani 1 1 d . . . . .
C46 C 0.1694(3) 0.95606(17) 0.70706(12) 0.0228(5) Uani 1 1 d . . . . .
C22 C 0.2158(3) 1.12621(17) 0.69064(12) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.1099 1.1426 0.7064 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3275(3) 0.40968(17) 0.80756(13) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.4314 0.3888 0.7909 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4162(3) 1.29444(17) 0.35480(13) 0.0233(5) Uani 1 1 d . . . . .
C18 C -0.1772(3) 0.45451(18) 0.70526(14) 0.0257(5) Uani 1 1 d . . . . .
H18 H -0.2790 0.4375 0.7150 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0034(3) 0.55951(16) 0.70670(12) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.4647(3) 1.13911(17) 0.82490(16) 0.0445(7) Uani 1 1 d . . . . .
C34 C 0.5328(3) 0.87821(16) 0.79810(12) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.0211(3) 0.16259(18) 1.12128(14) 0.0258(5) Uani 1 1 d . . . . .
C25 C 0.4662(3) 1.17039(18) 0.65048(12) 0.0229(5) Uani 1 1 d . . . . .
C36 C 0.5611(3) 0.97921(17) 0.80146(14) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.1331(3) 0.53449(17) 0.84803(12) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.1050 0.5985 0.8595 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1119(3) 0.49482(17) 0.67583(13) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.2139 0.5115 0.6665 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0668(3) 0.37818(17) 0.83976(12) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.2185(3) 0.34619(17) 0.81624(13) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.2471 0.2817 0.8062 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0112(3) 0.18802(18) 1.05360(13) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.0225(3) 0.47217(18) 0.85612(13) 0.0231(5) Uani 1 1 d . . . . .
H7 H -0.0817 0.4930 0.8725 0.028 Uiso 1 1 calc R U . . .
C32 C 0.4712(3) 1.29320(17) 0.41970(12) 0.0222(5) Uani 1 1 d . . . . .
C27 C 0.5514(3) 1.28121(18) 0.54241(13) 0.0248(5) Uani 1 1 d . . . . .
C30 C 0.6053(3) 1.23946(19) 0.42906(13) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.6699 1.2081 0.3931 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0551(3) 0.24929(17) 0.92997(12) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.4292(3) 1.00722(18) 0.66356(13) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.4686 0.9428 0.6604 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6445(3) 1.23178(19) 0.49120(13) 0.0260(5) Uani 1 1 d . . . . .
H29 H 0.7337 1.1932 0.4985 0.031 Uiso 1 1 calc R U . . .
C19 C -0.0605(3) 0.39056(18) 0.67431(14) 0.0283(6) Uani 1 1 d . . . . .
H19 H -0.0850 0.3305 0.6637 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3114(3) 1.19635(17) 0.67260(13) 0.0229(5) Uani 1 1 d . . . . .
H26 H 0.2721 1.2608 0.6753 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1533(3) 0.28698(19) 0.98442(13) 0.0262(5) Uani 1 1 d . . . . .
H10 H -0.2339 0.3343 0.9792 0.031 Uiso 1 1 calc R U . . .
N6 N 0.6367(4) 0.6756(2) 0.97598(14) 0.0491(7) Uani 1 1 d . . . . .
C24 C 0.5265(3) 1.07685(19) 0.64609(14) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.6329 1.0607 0.6313 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4218(3) 1.3390(2) 0.53289(14) 0.0303(6) Uani 1 1 d . . . . .
H28 H 0.3621 1.3747 0.5680 0.036 Uiso 1 1 calc R U . . .
C12 C -0.1327(3) 0.25490(19) 1.04642(13) 0.0261(5) Uani 1 1 d . . . . .
H12 H -0.2016 0.2785 1.0841 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3809(3) 1.3438(2) 0.47156(14) 0.0296(6) Uani 1 1 d . . . . .
H31 H 0.2908 1.3817 0.4646 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7281(3) 1.09090(18) 0.78261(17) 0.0335(7) Uani 1 1 d . . . . .
H37 H 0.8282 1.1090 0.7684 0.040 Uiso 1 1 calc R U . . .
C44 C 0.0470(3) 0.0312(2) 0.56692(14) 0.0323(6) Uani 1 1 d . . . . .
H44 H -0.0511 0.0568 0.5885 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4424(3) 1.0485(2) 0.82272(17) 0.0359(7) Uani 1 1 d . . . . .
H35 H 0.3419 1.0307 0.8362 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0617(4) 0.1794(2) 0.93612(15) 0.0373(7) Uani 1 1 d . . . . .
H9 H 0.1252 0.1522 0.8983 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0845(4) 0.1497(2) 0.99824(15) 0.0361(7) Uani 1 1 d . . . . .
H11 H 0.1658 0.1028 1.0032 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6327(3) 0.6942(2) 0.91361(15) 0.0349(6) Uani 1 1 d . . . . .
C38 C 0.6079(4) 1.1592(2) 0.80435(19) 0.0423(8) Uani 1 1 d . . . . .
H38 H 0.6290 1.2230 0.8045 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0941(4) 0.1918(2) 0.53367(18) 0.0424(7) Uani 1 1 d . . . . .
H42A H -0.0126 0.2047 0.5556 0.064 Uiso 1 1 calc R U . . .
H42B H 0.1035 0.2122 0.4875 0.064 Uiso 1 1 calc R U . . .
H42C H 0.1598 0.2261 0.5555 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2934(4) 0.0595(3) 0.50350(18) 0.0471(8) Uani 1 1 d . . . . .
H43A H 0.3163 -0.0079 0.5125 0.071 Uiso 1 1 calc R U . . .
H43B H 0.3681 0.0947 0.5190 0.071 Uiso 1 1 calc R U . . .
H43C H 0.2989 0.0701 0.4561 0.071 Uiso 1 1 calc R U . . .
C40 C 0.5535(5) 0.7360(3) 1.0285(2) 0.0641(12) Uani 1 1 d . . . . .
H40A H 0.6264 0.7617 1.0515 0.096 Uiso 1 1 calc R U . . .
H40B H 0.4857 0.6991 1.0595 0.096 Uiso 1 1 calc R U . . .
H40C H 0.4922 0.7877 1.0098 0.096 Uiso 1 1 calc R U . . .
C41 C 0.7359(9) 0.5992(5) 0.9950(2) 0.141(4) Uani 1 1 d . . . . .
H41A H 0.6883 0.5406 0.9947 0.211 Uiso 1 1 calc R U . . .
H41B H 0.7548 0.6096 1.0392 0.211 Uiso 1 1 calc R U . . .
H41C H 0.8332 0.5947 0.9640 0.211 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
Mn1 O8 2.2776(16) . ?
Mn1 O4 2.2717(18) 1_455 ?
Mn1 O7 2.1555(19) . ?
Mn1 O16 2.438(2) 2_567 ?
Mn1 O9 2.217(2) . ?
Mn1 N3 2.324(2) 1_455 ?
Mn1 O17 2.279(2) 2_567 ?
Mn2 O8 2.2561(17) 1_655 ?
Mn2 O4 2.2629(16) . ?
Mn2 O1 2.1893(19) . ?
Mn2 O14 2.374(2) 2_676 ?
Mn2 O19 2.211(2) . ?
Mn2 O15 2.445(2) 2_676 ?
Mn2 N1 2.316(2) 1_655 ?
Mn3 O2 2.1346(17) . ?
Mn3 O5 2.1405(18) . ?
Mn3 O3 2.1526(18) . ?
Mn3 O16 2.160(2) 2_567 ?
Mn3 O6 2.0946(19) . ?
Mn3 O14 2.180(2) 2_676 ?
S1 O11 1.440(2) . ?
S1 O10 1.437(2) . ?
S1 C6 1.761(2) . ?
S1 C8 1.758(3) . ?
S2 O13 1.439(2) . ?
S2 O12 1.443(2) . ?
S2 C25 1.767(3) . ?
S2 C27 1.771(3) . ?
O2 C1 1.265(3) . ?
O8 Mn2 2.2561(17) 1_455 ?
O8 C15 1.267(3) . ?
O5 C15 1.237(3) . ?
O3 C34 1.245(3) . ?
O4 Mn1 2.2717(18) 1_655 ?
O4 C34 1.264(3) . ?
O7 C46 1.246(3) . ?
O1 C1 1.246(3) . ?
O16 Mn1 2.4376(19) 2_567 ?
O16 Mn3 2.160(2) 2_567 ?
O16 C14 1.235(3) . ?
O6 C46 1.258(3) . ?
O14 Mn2 2.374(2) 2_676 ?
O14 Mn3 2.180(2) 2_676 ?
O14 C33 1.241(3) . ?
O9 H9A 0.8947 . ?
O9 H9B 0.8949 . ?
O19 C39 1.235(4) . ?
O15 Mn2 2.445(2) 2_676 ?
O15 C33 1.253(3) . ?
N1 Mn2 2.316(2) 1_455 ?
N1 C18 1.334(3) . ?
N1 C16 1.336(3) . ?
N3 Mn1 2.324(2) 1_655 ?
N3 C36 1.335(3) . ?
N3 C37 1.337(3) . ?
O17 Mn1 2.279(2) 2_567 ?
O17 C14 1.254(3) . ?
O18 C44 1.234(4) . ?
N2 C17 1.333(3) . ?
N2 C19 1.334(4) . ?
N5 C44 1.322(4) . ?
N5 C42 1.457(4) . ?
N5 C43 1.447(4) . ?
C2 C1 1.506(3) . ?
C2 C4 1.393(3) . ?
C2 C3 1.394(3) . ?
C15 C16 1.511(3) . ?
C21 C46 1.507(3) . ?
C21 C22 1.394(3) . ?
C21 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C26 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C33 C32 1.509(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C16 C17 1.388(3) . ?
N4 C35 1.335(4) . ?
N4 C38 1.332(4) . ?
C34 C36 1.498(3) . ?
C14 C13 1.504(4) . ?
C25 C26 1.390(3) . ?
C25 C24 1.386(4) . ?
C36 C35 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C7 1.384(3) . ?
C17 H17 0.9500 . ?
C6 C5 1.388(3) . ?
C6 C7 1.395(3) . ?
C5 H5 0.9500 . ?
C13 C12 1.391(3) . ?
C13 C11 1.392(4) . ?
C7 H7 0.9500 . ?
C32 C30 1.390(3) . ?
C32 C31 1.395(4) . ?
C27 C29 1.388(4) . ?
C27 C28 1.386(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(4) . ?
C8 C10 1.385(4) . ?
C8 C9 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C29 H29 0.9500 . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C10 H10 0.9500 . ?
C10 C12 1.383(4) . ?
N6 C39 1.315(4) . ?
N6 C40 1.456(4) . ?
N6 C41 1.419(6) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C31 1.379(4) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C44 H44 0.9500 . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C38 H38 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O8 Mn1 O16 75.81(6) . 2_567 ?
O8 Mn1 N3 142.71(7) . 1_455 ?
O8 Mn1 O17 101.99(8) . 2_567 ?
O4 Mn1 O8 71.74(6) 1_455 . ?
O4 Mn1 O16 119.14(7) 1_455 2_567 ?
O4 Mn1 N3 71.19(7) 1_455 1_455 ?
O4 Mn1 O17 83.95(8) 1_455 2_567 ?
O7 Mn1 O8 133.83(7) . . ?
O7 Mn1 O4 150.43(7) . 1_455 ?
O7 Mn1 O16 85.96(7) . 2_567 ?
O7 Mn1 O9 86.00(8) . . ?
O7 Mn1 N3 81.26(8) . 1_455 ?
O7 Mn1 O17 100.96(8) . 2_567 ?
O9 Mn1 O8 80.95(7) . . ?
O9 Mn1 O4 84.22(7) . 1_455 ?
O9 Mn1 O16 138.53(7) . 2_567 ?
O9 Mn1 N3 91.46(8) . 1_455 ?
O9 Mn1 O17 166.20(8) . 2_567 ?
N3 Mn1 O16 127.20(7) 1_455 2_567 ?
O17 Mn1 O16 54.59(7) 2_567 2_567 ?
O17 Mn1 N3 78.00(8) 2_567 1_455 ?
O8 Mn2 O4 72.29(6) 1_655 . ?
O8 Mn2 O14 123.43(7) 1_655 2_676 ?
O8 Mn2 O15 78.39(7) 1_655 2_676 ?
O8 Mn2 N1 71.74(7) 1_655 1_655 ?
O4 Mn2 O14 79.69(7) . 2_676 ?
O4 Mn2 O15 90.79(7) . 2_676 ?
O4 Mn2 N1 143.31(7) . 1_655 ?
O1 Mn2 O8 147.75(6) . 1_655 ?
O1 Mn2 O4 137.42(7) . . ?
O1 Mn2 O14 81.42(7) . 2_676 ?
O1 Mn2 O19 85.38(8) . . ?
O1 Mn2 O15 107.74(8) . 2_676 ?
O1 Mn2 N1 79.23(7) . 1_655 ?
O14 Mn2 O15 53.57(7) 2_676 2_676 ?
O19 Mn2 O8 85.08(7) . 1_655 ?
O19 Mn2 O4 85.86(7) . . ?
O19 Mn2 O14 140.99(7) . 2_676 ?
O19 Mn2 O15 163.38(8) . 2_676 ?
O19 Mn2 N1 98.02(7) . 1_655 ?
N1 Mn2 O14 115.09(7) 1_655 2_676 ?
N1 Mn2 O15 75.19(7) 1_655 2_676 ?
O2 Mn3 O5 92.77(7) . . ?
O2 Mn3 O3 87.37(7) . . ?
O2 Mn3 O16 95.88(7) . 2_567 ?
O2 Mn3 O14 83.91(7) . 2_676 ?
O5 Mn3 O3 179.32(7) . . ?
O5 Mn3 O16 90.99(7) . 2_567 ?
O5 Mn3 O14 88.13(7) . 2_676 ?
O3 Mn3 O16 88.33(7) . 2_567 ?
O3 Mn3 O14 92.55(7) . 2_676 ?
O16 Mn3 O14 179.09(7) 2_567 2_676 ?
O6 Mn3 O2 174.49(8) . . ?
O6 Mn3 O5 90.47(8) . . ?
O6 Mn3 O3 89.46(8) . . ?
O6 Mn3 O16 88.52(8) . 2_567 ?
O6 Mn3 O14 91.74(8) . 2_676 ?
O11 S1 C6 108.99(12) . . ?
O11 S1 C8 108.38(12) . . ?
O10 S1 O11 119.46(13) . . ?
O10 S1 C6 107.79(12) . . ?
O10 S1 C8 108.49(13) . . ?
C8 S1 C6 102.40(12) . . ?
O13 S2 O12 119.54(13) . . ?
O13 S2 C25 108.73(12) . . ?
O13 S2 C27 108.79(13) . . ?
O12 S2 C25 107.81(13) . . ?
O12 S2 C27 109.12(13) . . ?
C25 S2 C27 101.32(12) . . ?
C1 O2 Mn3 122.74(16) . . ?
Mn2 O8 Mn1 107.94(7) 1_455 . ?
C15 O8 Mn1 131.38(15) . . ?
C15 O8 Mn2 119.85(14) . 1_455 ?
C15 O5 Mn3 132.10(16) . . ?
C34 O3 Mn3 129.30(16) . . ?
Mn2 O4 Mn1 107.90(7) . 1_655 ?
C34 O4 Mn1 119.78(15) . 1_655 ?
C34 O4 Mn2 132.25(16) . . ?
C46 O7 Mn1 117.77(16) . . ?
C1 O1 Mn2 110.94(15) . . ?
Mn3 O16 Mn1 106.89(8) 2_567 2_567 ?
C14 O16 Mn1 88.60(16) . 2_567 ?
C14 O16 Mn3 163.72(19) . 2_567 ?
C46 O6 Mn3 131.93(17) . . ?
Mn3 O14 Mn2 106.78(8) 2_676 2_676 ?
C33 O14 Mn2 93.61(16) . 2_676 ?
C33 O14 Mn3 158.65(18) . 2_676 ?
Mn1 O9 H9A 111.0 . . ?
Mn1 O9 H9B 110.7 . . ?
H9A O9 H9B 103.2 . . ?
C39 O19 Mn2 126.2(2) . . ?
C33 O15 Mn2 89.99(17) . 2_676 ?
C18 N1 Mn2 127.79(17) . 1_455 ?
C18 N1 C16 117.0(2) . . ?
C16 N1 Mn2 114.96(15) . 1_455 ?
C36 N3 Mn1 114.65(16) . 1_655 ?
C36 N3 C37 116.9(2) . . ?
C37 N3 Mn1 127.96(19) . 1_655 ?
C14 O17 Mn1 95.56(18) . 2_567 ?
C17 N2 C19 115.8(2) . . ?
C44 N5 C42 121.9(3) . . ?
C44 N5 C43 121.6(3) . . ?
C43 N5 C42 116.4(3) . . ?
C4 C2 C1 120.1(2) . . ?
C4 C2 C3 119.8(2) . . ?
C3 C2 C1 120.0(2) . . ?
O2 C1 C2 117.6(2) . . ?
O1 C1 O2 123.8(2) . . ?
O1 C1 C2 118.6(2) . . ?
O8 C15 C16 116.4(2) . . ?
O5 C15 O8 127.5(2) . . ?
O5 C15 C16 116.0(2) . . ?
C22 C21 C46 119.9(2) . . ?
C23 C21 C46 119.9(2) . . ?
C23 C21 C22 120.2(2) . . ?
O7 C46 O6 124.5(2) . . ?
O7 C46 C21 118.5(2) . . ?
O6 C46 C21 116.9(2) . . ?
C21 C22 H22 119.8 . . ?
C26 C22 C21 120.4(2) . . ?
C26 C22 H22 119.8 . . ?
C2 C4 H4 119.8 . . ?
C5 C4 C2 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
O14 C33 O15 121.2(3) . . ?
O14 C33 C32 120.6(2) . . ?
O15 C33 C32 118.2(2) . . ?
N1 C18 H18 119.5 . . ?
N1 C18 C19 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
N1 C16 C15 116.7(2) . . ?
N1 C16 C17 121.4(2) . . ?
C17 C16 C15 121.9(2) . . ?
C38 N4 C35 115.6(2) . . ?
O3 C34 O4 126.9(2) . . ?
O3 C34 C36 116.6(2) . . ?
O4 C34 C36 116.5(2) . . ?
O16 C14 O17 121.1(3) . . ?
O16 C14 C13 120.0(2) . . ?
O17 C14 C13 118.8(3) . . ?
C26 C25 S2 118.4(2) . . ?
C24 C25 S2 119.7(2) . . ?
C24 C25 C26 121.9(2) . . ?
N3 C36 C34 117.1(2) . . ?
N3 C36 C35 121.4(2) . . ?
C35 C36 C34 121.4(2) . . ?
C2 C3 H3 119.7 . . ?
C7 C3 C2 120.5(2) . . ?
C7 C3 H3 119.7 . . ?
N2 C17 C16 122.2(2) . . ?
N2 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C5 C6 S1 119.34(19) . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 S1 119.11(19) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 C11 119.9(3) . . ?
C11 C13 C14 120.7(2) . . ?
C3 C7 C6 118.7(2) . . ?
C3 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C30 C32 C33 121.1(2) . . ?
C30 C32 C31 120.2(2) . . ?
C31 C32 C33 118.7(2) . . ?
C29 C27 S2 119.3(2) . . ?
C28 C27 S2 118.7(2) . . ?
C28 C27 C29 121.7(2) . . ?
C32 C30 H30 120.1 . . ?
C29 C30 C32 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C10 C8 S1 118.7(2) . . ?
C9 C8 S1 119.6(2) . . ?
C9 C8 C10 121.5(3) . . ?
C21 C23 H23 120.0 . . ?
C24 C23 C21 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C27 C29 C30 119.1(2) . . ?
C27 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N2 C19 C18 122.6(2) . . ?
N2 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C22 C26 C25 118.6(2) . . ?
C22 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C8 C10 H10 120.4 . . ?
C12 C10 C8 119.2(2) . . ?
C12 C10 H10 120.4 . . ?
C39 N6 C40 122.9(3) . . ?
C39 N6 C41 120.6(3) . . ?
C41 N6 C40 116.2(4) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C27 C28 H28 120.6 . . ?
C31 C28 C27 118.8(2) . . ?
C31 C28 H28 120.6 . . ?
C13 C12 H12 120.0 . . ?
C10 C12 C13 120.0(2) . . ?
C10 C12 H12 120.0 . . ?
C32 C31 H31 119.8 . . ?
C28 C31 C32 120.4(3) . . ?
C28 C31 H31 119.8 . . ?
N3 C37 H37 119.6 . . ?
N3 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
O18 C44 N5 125.5(3) . . ?
O18 C44 H44 117.3 . . ?
N5 C44 H44 117.3 . . ?
N4 C35 C36 122.4(3) . . ?
N4 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C8 C9 H9 120.5 . . ?
C11 C9 C8 118.9(3) . . ?
C11 C9 H9 120.5 . . ?
C13 C11 H11 119.8 . . ?
C9 C11 C13 120.4(3) . . ?
C9 C11 H11 119.8 . . ?
O19 C39 N6 124.9(3) . . ?
N4 C38 C37 122.8(3) . . ?
N4 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
Mn1 O8 C15 O5 16.6(4) . . . . ?
Mn1 O8 C15 C16 -164.00(16) . . . . ?
Mn1 O4 C34 O3 -179.8(2) 1_655 . . . ?
Mn1 O4 C34 C36 0.7(3) 1_655 . . . ?
Mn1 O7 C46 O6 0.8(3) . . . . ?
Mn1 O7 C46 C21 -179.80(16) . . . . ?
Mn1 O16 C14 O17 3.9(3) 2_567 . . . ?
Mn1 O16 C14 C13 -172.6(2) 2_567 . . . ?
Mn1 N3 C36 C34 -9.5(3) 1_655 . . . ?
Mn1 N3 C36 C35 172.2(2) 1_655 . . . ?
Mn1 N3 C37 C38 -170.8(2) 1_655 . . . ?
Mn1 O17 C14 O16 -4.2(3) 2_567 . . . ?
Mn1 O17 C14 C13 172.3(2) 2_567 . . . ?
Mn2 O8 C15 O5 -175.3(2) 1_455 . . . ?
Mn2 O8 C15 C16 4.1(3) 1_455 . . . ?
Mn2 O4 C34 O3 3.7(4) . . . . ?
Mn2 O4 C34 C36 -175.73(17) . . . . ?
Mn2 O1 C1 O2 -3.9(3) . . . . ?
Mn2 O1 C1 C2 175.44(16) . . . . ?
Mn2 O14 C33 O15 13.2(3) 2_676 . . . ?
Mn2 O14 C33 C32 -165.9(2) 2_676 . . . ?
Mn2 O19 C39 N6 171.6(3) . . . . ?
Mn2 O15 C33 O14 -12.8(3) 2_676 . . . ?
Mn2 O15 C33 C32 166.3(2) 2_676 . . . ?
Mn2 N1 C18 C19 173.4(2) 1_455 . . . ?
Mn2 N1 C16 C15 6.1(3) 1_455 . . . ?
Mn2 N1 C16 C17 -174.30(19) 1_455 . . . ?
Mn3 O2 C1 O1 85.8(3) . . . . ?
Mn3 O2 C1 C2 -93.6(2) . . . . ?
Mn3 O5 C15 O8 23.6(4) . . . . ?
Mn3 O5 C15 C16 -155.82(16) . . . . ?
Mn3 O3 C34 O4 -39.6(4) . . . . ?
Mn3 O3 C34 C36 139.83(19) . . . . ?
Mn3 O16 C14 O17 -158.5(5) 2_567 . . . ?
Mn3 O16 C14 C13 25.0(8) 2_567 . . . ?
Mn3 O6 C46 O7 -71.7(4) . . . . ?
Mn3 O6 C46 C21 108.9(3) . . . . ?
Mn3 O14 C33 O15 -149.7(4) 2_676 . . . ?
Mn3 O14 C33 C32 31.1(6) 2_676 . . . ?
S1 C6 C5 C4 -179.2(2) . . . . ?
S1 C6 C7 C3 178.29(19) . . . . ?
S1 C8 C10 C12 -174.6(2) . . . . ?
S1 C8 C9 C11 172.7(3) . . . . ?
S2 C25 C26 C22 176.83(19) . . . . ?
S2 C25 C24 C23 -176.0(2) . . . . ?
S2 C27 C29 C30 171.7(2) . . . . ?
S2 C27 C28 C31 -169.7(2) . . . . ?
O8 C15 C16 N1 -6.9(3) . . . . ?
O8 C15 C16 C17 173.5(2) . . . . ?
O5 C15 C16 N1 172.5(2) . . . . ?
O5 C15 C16 C17 -7.1(4) . . . . ?
O3 C34 C36 N3 -173.3(2) . . . . ?
O3 C34 C36 C35 4.9(4) . . . . ?
O4 C34 C36 N3 6.2(4) . . . . ?
O4 C34 C36 C35 -175.6(3) . . . . ?
O16 C14 C13 C12 11.7(4) . . . . ?
O16 C14 C13 C11 -172.2(3) . . . . ?
O14 C33 C32 C30 -31.3(4) . . . . ?
O14 C33 C32 C31 151.7(3) . . . . ?
O11 S1 C6 C5 -162.1(2) . . . . ?
O11 S1 C6 C7 20.0(2) . . . . ?
O11 S1 C8 C10 -19.4(3) . . . . ?
O11 S1 C8 C9 164.9(2) . . . . ?
O10 S1 C6 C5 -31.1(2) . . . . ?
O10 S1 C6 C7 151.1(2) . . . . ?
O10 S1 C8 C10 -150.6(2) . . . . ?
O10 S1 C8 C9 33.8(3) . . . . ?
O15 C33 C32 C30 149.6(3) . . . . ?
O15 C33 C32 C31 -27.5(4) . . . . ?
O13 S2 C25 C26 32.9(2) . . . . ?
O13 S2 C25 C24 -150.2(2) . . . . ?
O13 S2 C27 C29 154.1(2) . . . . ?
O13 S2 C27 C28 -33.0(3) . . . . ?
O12 S2 C25 C26 163.9(2) . . . . ?
O12 S2 C25 C24 -19.2(3) . . . . ?
O12 S2 C27 C29 22.1(3) . . . . ?
O12 S2 C27 C28 -165.0(2) . . . . ?
N1 C18 C19 N2 -0.4(5) . . . . ?
N1 C16 C17 N2 0.5(4) . . . . ?
N3 C36 C35 N4 -0.6(5) . . . . ?
N3 C37 C38 N4 -0.1(5) . . . . ?
O17 C14 C13 C12 -164.8(3) . . . . ?
O17 C14 C13 C11 11.3(4) . . . . ?
C2 C4 C5 C6 0.9(4) . . . . ?
C2 C3 C7 C6 0.9(4) . . . . ?
C1 C2 C4 C5 -177.0(2) . . . . ?
C1 C2 C3 C7 176.1(2) . . . . ?
C15 C16 C17 N2 -180.0(2) . . . . ?
C21 C22 C26 C25 -0.9(4) . . . . ?
C21 C23 C24 C25 -0.7(4) . . . . ?
C46 C21 C22 C26 178.6(2) . . . . ?
C46 C21 C23 C24 -177.8(2) . . . . ?
C22 C21 C46 O7 -3.0(4) . . . . ?
C22 C21 C46 O6 176.4(2) . . . . ?
C22 C21 C23 C24 -0.1(4) . . . . ?
C4 C2 C1 O2 -176.7(2) . . . . ?
C4 C2 C1 O1 3.9(4) . . . . ?
C4 C2 C3 C7 -1.4(4) . . . . ?
C33 C32 C30 C29 -173.2(2) . . . . ?
C33 C32 C31 C28 175.4(3) . . . . ?
C18 N1 C16 C15 -179.4(2) . . . . ?
C18 N1 C16 C17 0.2(4) . . . . ?
C16 N1 C18 C19 -0.2(4) . . . . ?
C34 C36 C35 N4 -178.7(3) . . . . ?
C14 C13 C12 C10 172.6(2) . . . . ?
C14 C13 C11 C9 -174.5(3) . . . . ?
C25 S2 C27 C29 -91.4(2) . . . . ?
C25 S2 C27 C28 81.5(2) . . . . ?
C36 N3 C37 C38 0.6(4) . . . . ?
C3 C2 C1 O2 5.8(3) . . . . ?
C3 C2 C1 O1 -173.6(2) . . . . ?
C3 C2 C4 C5 0.5(4) . . . . ?
C17 N2 C19 C18 1.0(4) . . . . ?
C6 S1 C8 C10 95.7(2) . . . . ?
C6 S1 C8 C9 -80.0(3) . . . . ?
C5 C6 C7 C3 0.5(4) . . . . ?
C7 C6 C5 C4 -1.4(4) . . . . ?
C32 C30 C29 C27 -2.5(4) . . . . ?
C27 S2 C25 C26 -81.6(2) . . . . ?
C27 S2 C25 C24 95.3(2) . . . . ?
C27 C28 C31 C32 -1.7(4) . . . . ?
C30 C32 C31 C28 -1.7(4) . . . . ?
C8 S1 C6 C5 83.2(2) . . . . ?
C8 S1 C6 C7 -94.6(2) . . . . ?
C8 C10 C12 C13 2.3(4) . . . . ?
C8 C9 C11 C13 1.5(5) . . . . ?
C23 C21 C46 O7 174.7(2) . . . . ?
C23 C21 C46 O6 -5.9(4) . . . . ?
C23 C21 C22 C26 0.9(4) . . . . ?
C29 C27 C28 C31 3.1(4) . . . . ?
C19 N2 C17 C16 -1.0(4) . . . . ?
C26 C25 C24 C23 0.7(4) . . . . ?
C10 C8 C9 C11 -2.9(5) . . . . ?
C24 C25 C26 C22 0.0(4) . . . . ?
C28 C27 C29 C30 -1.0(4) . . . . ?
C12 C13 C11 C9 1.6(5) . . . . ?
C31 C32 C30 C29 3.8(4) . . . . ?
C37 N3 C36 C34 177.9(2) . . . . ?
C37 N3 C36 C35 -0.3(4) . . . . ?
C35 N4 C38 C37 -0.7(5) . . . . ?
C9 C8 C10 C12 0.9(4) . . . . ?
C11 C13 C12 C10 -3.6(4) . . . . ?
C38 N4 C35 C36 1.0(5) . . . . ?
C42 N5 C44 O18 176.0(3) . . . . ?
C43 N5 C44 O18 -0.5(5) . . . . ?
C40 N6 C39 O19 179.4(3) . . . . ?
C41 N6 C39 O19 5.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 147.2 4.8 '2 ?'
2 0.500 0.000 0.000 120.8 17.2 '2 H2O'
3 0.466 0.520 0.076 9.6 0.7 ?
4 0.534 0.480 0.924 9.6 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Solid5
_database_code_depnum_ccdc_archive 'CCDC 1862628'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIT Delhi
India
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H34 Mn2 N4 O13 S2, 2(C4 H9 N O)'
_chemical_formula_sum            'C60 H52 Mn2 N6 O15 S2'
_chemical_formula_weight         1271.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.495(4)
_cell_length_b                   14.457(4)
_cell_length_c                   17.118(5)
_cell_angle_alpha                101.238(5)
_cell_angle_beta                 98.018(6)
_cell_angle_gamma                113.809(5)
_cell_volume                     2906.9(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.890798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.901
_exptl_transmission_factor_min   0.870
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28118
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.250
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7767
_reflns_number_total             10159
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+0.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N6-C58
 1.3 with sigma of 0.02
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C30(H30), C48(H48), C43(H43), C27(H27), C10(H10),
 C6(H6), C11(H11), C34(H34), C37(H37), C46(H46), C9(H9), C47(H47), C39(H39),
 C28(H28), C38(H38), C12(H12), C44(H44), C17(H17), C33(H33), C22(H22), C18(H18),
  C29(H29), C21(H21), C16(H16), C20(H20), C14(H14), C15(H15), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N5 N 0.4337(6) 0.6325(6) 0.3850(4) 0.176(3) Uani 1 1 d . . . . .
C2 C 0.7384(2) 0.4230(2) 0.21990(16) 0.0404(7) Uani 1 1 d . . . . .
C36 C 1.1536(2) 0.8850(2) 0.29876(17) 0.0424(7) Uani 1 1 d . . . . .
C7 C 0.7206(3) 0.2773(2) 0.08207(17) 0.0447(7) Uani 1 1 d . . . . .
C49 C 0.6272(2) 0.4923(2) 0.06509(18) 0.0438(7) Uani 1 1 d . . . . .
C31 C 0.5794(2) 1.0084(2) 0.31935(18) 0.0430(7) Uani 1 1 d . . . . .
C50 C 0.7236(2) 0.5200(2) 0.03196(17) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.7475(3) 0.5027(2) 0.29479(18) 0.0460(7) Uani 1 1 d . . . . .
C3 C 0.6432(3) 0.3282(2) 0.18917(18) 0.0457(7) Uani 1 1 d . . . . .
H3 H 0.585278 0.313530 0.215699 0.055 Uiso 1 1 calc R . . . .
C26 C 0.6854(2) 0.8844(2) 0.33694(17) 0.0422(7) Uani 1 1 d . . . . .
C32 C 0.3723(2) 1.0084(2) 0.30297(19) 0.0441(7) Uani 1 1 d . . . . .
C23 C 1.0490(2) 0.7930(2) 0.58421(18) 0.0449(7) Uani 1 1 d . . . . .
C5 C 0.8247(3) 0.4429(2) 0.18097(19) 0.0490(7) Uani 1 1 d . . . . .
H5 H 0.889322 0.506105 0.201412 0.059 Uiso 1 1 calc R . . . .
C24 C 1.0666(2) 0.7104(2) 0.53570(19) 0.0462(7) Uani 1 1 d . . . . .
C25 C 0.7459(3) 0.8183(2) 0.3458(2) 0.0490(7) Uani 1 1 d . . . . .
C42 C 0.7179(3) 0.4553(3) -0.0427(2) 0.0560(8) Uani 1 1 d . . . . .
C35 C 1.0343(2) 0.8198(2) 0.29814(19) 0.0439(7) Uani 1 1 d . . . . .
C4 C 0.6334(3) 0.2555(2) 0.11972(18) 0.0472(7) Uani 1 1 d . . . . .
H4 H 0.568764 0.192429 0.098546 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7462(3) 0.0947(2) 0.02152(17) 0.0465(7) Uani 1 1 d . . . . .
C30 C 0.6441(3) 1.0253(3) 0.39423(19) 0.0562(8) Uani 1 1 d . . . . .
H30 H 0.651951 1.078129 0.438977 0.067 Uiso 1 1 calc R . . . .
C48 C 0.5484(3) 0.5317(3) 0.1694(2) 0.0545(8) Uani 1 1 d . . . . .
H48 H 0.553924 0.575666 0.218998 0.065 Uiso 1 1 calc R . . . .
C45 C 0.5290(3) 0.4016(2) 0.02414(19) 0.0511(8) Uani 1 1 d . . . . .
C13 C 0.8036(3) -0.0539(2) 0.06548(19) 0.0490(7) Uani 1 1 d . . . . .
C43 C 0.6164(4) 0.3651(3) -0.0839(2) 0.0666(10) Uani 1 1 d . . . . .
H43 H 0.611831 0.322695 -0.133992 0.080 Uiso 1 1 calc R . . . .
C27 C 0.6978(3) 0.9634(3) 0.40275(19) 0.0564(9) Uani 1 1 d . . . . .
H27 H 0.742858 0.974983 0.453455 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6735(3) 0.0187(3) 0.0489(2) 0.0592(9) Uani 1 1 d . . . . .
H10 H 0.604609 0.016668 0.052547 0.071 Uiso 1 1 calc R . . . .
C6 C 0.8159(3) 0.3698(2) 0.11220(19) 0.0528(8) Uani 1 1 d . . . . .
H6 H 0.874505 0.383236 0.086377 0.063 Uiso 1 1 calc R . . . .
C19 C 1.1041(3) 0.8366(3) 0.6677(2) 0.0570(9) Uani 1 1 d . . . . .
C11 C 0.7026(3) -0.0550(3) 0.0711(2) 0.0582(9) Uani 1 1 d . . . . .
H11 H 0.653029 -0.106492 0.090289 0.070 Uiso 1 1 calc R . . . .
C34 C 0.2950(3) 0.9607(3) 0.2295(2) 0.0609(9) Uani 1 1 d . . . . .
H34 H 0.316073 0.969689 0.181053 0.073 Uiso 1 1 calc R . . . .
C37 C 1.2323(3) 0.9328(3) 0.37193(19) 0.0599(9) Uani 1 1 d . . . . .
H37 H 1.211620 0.923122 0.420416 0.072 Uiso 1 1 calc R . . . .
C3AA C 1.1429(3) 0.6788(3) 0.5718(2) 0.0554(8) Uani 1 1 d . . . . .
C46 C 0.4396(3) 0.3788(3) 0.0603(2) 0.0638(10) Uani 1 1 d . . . . .
H46 H 0.372884 0.318964 0.034671 0.077 Uiso 1 1 calc R . . . .
C59 C 0.8373(3) 0.8669(3) 0.0919(2) 0.0642(9) Uani 1 1 d . . . . .
C9 C 0.8479(3) 0.0982(3) 0.0154(2) 0.0597(9) Uani 1 1 d . . . . .
H9 H 0.897635 0.150576 -0.003096 0.072 Uiso 1 1 calc R . . . .
C47 C 0.4486(3) 0.4428(3) 0.1328(2) 0.0624(9) Uani 1 1 d . . . . .
H47 H 0.388836 0.427385 0.157473 0.075 Uiso 1 1 calc R . . . .
C39 C 0.9046(3) 0.6312(3) 0.0463(2) 0.0669(10) Uani 1 1 d . . . . .
H39 H 0.969279 0.691126 0.075891 0.080 Uiso 1 1 calc R . . . .
C28 C 0.6201(3) 0.8689(3) 0.26261(19) 0.0586(9) Uani 1 1 d . . . . .
H28 H 0.611759 0.815802 0.217901 0.070 Uiso 1 1 calc R . . . .
C38 C 1.1854(3) 0.8991(3) 0.2278(2) 0.0623(9) Uani 1 1 d . . . . .
H38 H 1.132367 0.866646 0.177825 0.075 Uiso 1 1 calc R . . . .
C12 C 0.8753(3) 0.0229(3) 0.0370(2) 0.0640(9) Uani 1 1 d . . . . .
H12 H 0.943647 0.024317 0.032293 0.077 Uiso 1 1 calc R . . . .
C44 C 0.5273(3) 0.3395(3) -0.0522(2) 0.0652(10) Uani 1 1 d . . . . .
H44 H 0.462062 0.279502 -0.080817 0.078 Uiso 1 1 calc R . . . .
C17 C 1.1968(3) 0.7246(3) 0.6561(3) 0.0687(11) Uani 1 1 d . . . . .
H17 H 1.246465 0.702594 0.680071 0.082 Uiso 1 1 calc R . . . .
C33 C 0.3414(3) 0.9948(3) 0.3742(2) 0.0634(9) Uani 1 1 d . . . . .
H33 H 0.394329 1.027642 0.424167 0.076 Uiso 1 1 calc R . . . .
C22 C 0.9680(3) 0.9047(3) 0.5904(2) 0.0629(9) Uani 1 1 d . . . . .
H22 H 0.922546 0.929682 0.564741 0.076 Uiso 1 1 calc R . . . .
C18 C 1.1778(3) 0.7986(3) 0.7021(2) 0.0680(10) Uani 1 1 d . . . . .
H18 H 1.213317 0.826063 0.757747 0.082 Uiso 1 1 calc R . . . .
C29 C 0.5664(3) 0.9304(3) 0.2527(2) 0.0585(9) Uani 1 1 d . . . . .
H29 H 0.522131 0.919436 0.201835 0.070 Uiso 1 1 calc R . . . .
C21 C 1.0194(4) 0.9520(3) 0.6732(2) 0.0747(11) Uani 1 1 d . . . . .
H21 H 1.008014 1.006998 0.701922 0.090 Uiso 1 1 calc R . . . .
C16 C 1.1621(3) 0.6020(3) 0.5206(3) 0.0735(11) Uani 1 1 d . . . . .
H16 H 1.213272 0.579728 0.541530 0.088 Uiso 1 1 calc R . . . .
C20 C 1.0861(3) 0.9172(3) 0.7116(2) 0.0722(11) Uani 1 1 d . . . . .
H20 H 1.119842 0.947253 0.767377 0.087 Uiso 1 1 calc R . . . .
C14 C 1.0302(3) 0.5956(3) 0.4117(2) 0.0657(10) Uani 1 1 d . . . . .
H14 H 0.991811 0.566311 0.356734 0.079 Uiso 1 1 calc R . . . .
C15 C 1.1062(4) 0.5612(3) 0.4415(3) 0.0797(12) Uani 1 1 d . . . . .
H15 H 1.118093 0.510419 0.407096 0.096 Uiso 1 1 calc R . . . .
C40 C 0.9064(4) 0.5713(4) -0.0273(3) 0.0859(13) Uani 1 1 d . . . . .
H40 H 0.971490 0.591535 -0.045807 0.103 Uiso 1 1 calc R . . . .
C41 C 0.8140(4) 0.4841(3) -0.0717(2) 0.0784(11) Uani 1 1 d . . . . .
H41 H 0.814658 0.443873 -0.120936 0.094 Uiso 1 1 calc R . . . .
C52 C 0.4555(7) 0.5342(8) 0.3682(5) 0.173(3) Uani 1 1 d . . . . .
H52A H 0.408072 0.486194 0.316341 0.260 Uiso 1 1 calc GR . . . .
H52B H 0.439832 0.500335 0.411003 0.260 Uiso 1 1 calc GR . . . .
H52C H 0.532242 0.555037 0.366687 0.260 Uiso 1 1 calc GR . . . .
C53 C 0.3738(7) 0.6356(11) 0.3328(6) 0.207(7) Uani 1 1 d . . . . .
C51 C 0.4915(10) 0.7011(9) 0.4663(5) 0.311(8) Uani 1 1 d . . . . .
H51A H 0.472968 0.661926 0.505740 0.466 Uiso 1 1 calc GR . . . .
H51B H 0.469709 0.756964 0.476241 0.466 Uiso 1 1 calc GR . . . .
H51C H 0.570593 0.730164 0.471086 0.466 Uiso 1 1 calc GR . . . .
C54 C 0.3486(12) 0.7296(9) 0.3494(11) 0.329(12) Uani 1 1 d . . . . .
H54A H 0.344830 0.747486 0.405586 0.494 Uiso 1 1 calc GR . . . .
H54B H 0.278377 0.712594 0.313854 0.494 Uiso 1 1 calc GR . . . .
H54C H 0.406617 0.788331 0.339330 0.494 Uiso 1 1 calc GR . . . .
C56 C 0.9027(6) 0.6764(6) 0.7766(4) 0.171(4) Uani 1 1 d . . . . .
H56A H 0.960860 0.744208 0.807999 0.256 Uiso 1 1 calc GR . . . .
H56B H 0.935380 0.632581 0.754059 0.256 Uiso 1 1 calc GR . . . .
H56C H 0.857912 0.644339 0.811601 0.256 Uiso 1 1 calc GR . . . .
C58 C 0.7189(7) 0.7653(6) 0.6629(5) 0.169(3) Uani 1 1 d D . . . .
H58A H 0.643007 0.738867 0.667652 0.253 Uiso 1 1 calc GR . . . .
H58B H 0.721360 0.730322 0.609967 0.253 Uiso 1 1 calc GR . . . .
H58C H 0.748751 0.839629 0.669043 0.253 Uiso 1 1 calc GR . . . .
C57 C 0.8080(7) 0.8052(7) 0.8202(5) 0.207(4) Uani 1 1 d . . . . .
H57A H 0.862888 0.876486 0.829475 0.311 Uiso 1 1 calc GR . . . .
H57B H 0.831691 0.775111 0.859928 0.311 Uiso 1 1 calc GR . . . .
H57C H 0.737818 0.804473 0.825393 0.311 Uiso 1 1 calc GR . . . .
C55 C 0.8208(8) 0.6906(7) 0.6986(6) 0.182(5) Uani 1 1 d . . . . .
N4 N 0.9801(2) 0.82637(19) 0.54610(15) 0.0484(6) Uani 1 1 d . . . . .
N3 N 1.0092(2) 0.6670(2) 0.45654(15) 0.0506(6) Uani 1 1 d . . . . .
N1 N 0.8163(2) 0.60680(19) 0.07529(15) 0.0478(6) Uani 1 1 d . . . . .
N2 N 0.63591(19) 0.55750(18) 0.13778(15) 0.0436(6) Uani 1 1 d . . . . .
N6 N 0.7953(7) 0.7430(5) 0.7365(6) 0.194(4) Uani 1 1 d D . . . .
O1 O 0.75649(19) 0.63458(18) 0.47027(14) 0.0643(6) Uani 1 1 d . . . . .
H1A H 0.787061 0.635348 0.518693 0.096 Uiso 1 1 d GR . . . .
H1B H 0.727284 0.568685 0.442863 0.096 Uiso 1 1 d GR . . . .
O2 O 0.80264(19) 0.83266(19) 0.41428(14) 0.0622(6) Uani 1 1 d . . . . .
O3 O 1.00953(18) 0.82561(18) 0.36529(14) 0.0583(6) Uani 1 1 d . . . . .
O7 O 0.7348(2) 0.75114(18) 0.28288(15) 0.0641(6) Uani 1 1 d . . . . .
O4 O 0.81656(18) 0.59599(16) 0.30488(12) 0.0522(5) Uani 1 1 d . . . . .
O6 O 0.6869(2) 0.47030(18) 0.34137(14) 0.0671(7) Uani 1 1 d . . . . .
O10 O 0.96947(17) 0.7669(2) 0.23033(14) 0.0643(6) Uani 1 1 d . . . . .
O8 O 0.7731(2) 0.80774(18) 0.12652(15) 0.0624(6) Uani 1 1 d . . . . .
O9 O 0.9232(3) 0.8659(3) 0.0784(3) 0.1310(15) Uani 1 1 d . . . . .
O11 O 0.55517(18) 1.17464(17) 0.37940(17) 0.0712(7) Uani 1 1 d . . . . .
O12 O 0.51598(19) 1.10806(19) 0.22807(16) 0.0689(7) Uani 1 1 d . . . . .
O14 O 0.5923(2) 0.13240(18) -0.05209(13) 0.0662(7) Uani 1 1 d . . . . .
O13 O 0.7886(2) 0.24350(18) -0.05075(14) 0.0682(7) Uani 1 1 d . . . . .
O16 O 0.3363(4) 0.5648(5) 0.2618(3) 0.172(2) Uani 1 1 d . . . . .
O15 O 0.8146(3) 0.6461(3) 0.6331(2) 0.1077(11) Uani 1 1 d . . . . .
S2 S 0.70781(8) 0.18755(6) -0.00997(5) 0.0526(2) Uani 1 1 d . . . . .
S1 S 0.51188(6) 1.08860(6) 0.30633(6) 0.0516(2) Uani 1 1 d . . . . .
Mn1 Mn 0.88290(4) 0.72917(3) 0.41431(3) 0.04171(14) Uani 1 1 d . . . . .
Mn2 Mn 0.79862(4) 0.70346(3) 0.18736(3) 0.04546(14) 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
N5 C52 1.546(10) . ?
N5 C53 1.140(10) . ?
N5 C51 1.435(9) . ?
C2 C1 1.500(4) . ?
C2 C3 1.383(4) . ?
C2 C5 1.381(4) . ?
C36 C35 1.498(4) . ?
C36 C37 1.369(4) . ?
C36 C38 1.369(4) . ?
C7 C4 1.375(4) . ?
C7 C6 1.366(4) . ?
C7 S2 1.773(3) . ?
C49 C50 1.431(4) . ?
C49 C45 1.395(4) . ?
C49 N2 1.365(4) . ?
C31 C30 1.363(4) . ?
C31 C29 1.373(4) . ?
C31 S1 1.767(3) . ?
C50 C42 1.401(4) . ?
C50 N1 1.342(4) . ?
C1 O4 1.252(4) . ?
C1 O6 1.241(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C26 C25 1.502(4) . ?
C26 C27 1.375(4) . ?
C26 C28 1.365(4) . ?
C32 C34 1.364(4) . ?
C32 C33 1.367(4) . ?
C32 S1 1.754(3) . ?
C23 C24 1.439(4) . ?
C23 C19 1.402(4) . ?
C23 N4 1.355(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C24 C3AA 1.402(4) . ?
C24 N3 1.346(4) . ?
C25 O2 1.237(4) . ?
C25 O7 1.247(4) . ?
C42 C43 1.416(5) . ?
C42 C41 1.388(5) . ?
C35 O3 1.238(4) . ?
C35 O10 1.236(3) . ?
C4 H4 0.9300 . ?
C8 C10 1.358(4) . ?
C8 C9 1.373(5) . ?
C8 S2 1.769(3) . ?
C30 H30 0.9300 . ?
C30 C27 1.376(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.383(5) . ?
C48 N2 1.314(4) . ?
C45 C46 1.384(5) . ?
C45 C44 1.425(5) . ?
C13 C11 1.374(4) . ?
C13 C59 1.512(5) 1_545 ?
C13 C12 1.372(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.333(5) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C6 H6 0.9300 . ?
C19 C18 1.429(5) . ?
C19 C20 1.386(5) . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C34 C38 1.377(4) 1_455 ?
C37 H37 0.9300 . ?
C37 C33 1.370(4) 1_655 ?
C3AA C17 1.413(5) . ?
C3AA C16 1.409(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.353(5) . ?
C59 O8 1.255(4) . ?
C59 O9 1.220(4) . ?
C9 H9 0.9300 . ?
C9 C12 1.379(5) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C39 N1 1.297(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(4) . ?
C38 H38 0.9300 . ?
C12 H12 0.9300 . ?
C44 H44 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.334(5) . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.386(5) . ?
C22 N4 1.317(4) . ?
C18 H18 0.9300 . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.352(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.339(6) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C14 N3 1.312(4) . ?
C15 H15 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.347(6) . ?
C41 H41 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.515(15) . ?
C53 O16 1.305(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C54 H54A 0.9610 . ?
C54 H54B 0.9610 . ?
C54 H54C 0.9610 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.712(13) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 N6 1.678(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 N6 1.482(9) . ?
C55 N6 1.092(9) . ?
C55 O15 1.152(8) . ?
N4 Mn1 2.288(2) . ?
N3 Mn1 2.320(3) . ?
N1 Mn2 2.246(3) . ?
N2 Mn2 2.244(2) . ?
O1 H1A 0.8687 . ?
O1 H1B 0.8683 . ?
O1 Mn1 2.187(2) . ?
O2 Mn1 2.173(2) . ?
O3 Mn1 2.122(2) . ?
O7 Mn2 2.079(2) . ?
O4 Mn1 2.180(2) . ?
O10 Mn2 2.063(2) . ?
O8 Mn2 2.099(2) . ?
O11 S1 1.434(2) . ?
O12 S1 1.425(3) . ?
O14 S2 1.430(3) . ?
O13 S2 1.432(3) . ?

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
C53 N5 C52 115.3(10) . . ?
C53 N5 C51 132.5(13) . . ?
C51 N5 C52 112.1(11) . . ?
C3 C2 C1 120.3(3) . . ?
C5 C2 C1 120.6(3) . . ?
C5 C2 C3 119.1(3) . . ?
C37 C36 C35 119.4(3) . . ?
C38 C36 C35 121.4(3) . . ?
C38 C36 C37 119.2(3) . . ?
C4 C7 S2 120.0(2) . . ?
C6 C7 C4 121.2(3) . . ?
C6 C7 S2 118.8(2) . . ?
C45 C49 C50 120.6(3) . . ?
N2 C49 C50 117.4(3) . . ?
N2 C49 C45 122.0(3) . . ?
C30 C31 C29 121.2(3) . . ?
C30 C31 S1 120.0(2) . . ?
C29 C31 S1 118.8(2) . . ?
C42 C50 C49 119.2(3) . . ?
N1 C50 C49 117.7(3) . . ?
N1 C50 C42 123.1(3) . . ?
O4 C1 C2 116.7(3) . . ?
O6 C1 C2 117.4(3) . . ?
O6 C1 O4 125.9(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C28 C26 C25 120.2(3) . . ?
C28 C26 C27 119.2(3) . . ?
C34 C32 C33 120.3(3) . . ?
C34 C32 S1 119.9(2) . . ?
C33 C32 S1 119.7(2) . . ?
C19 C23 C24 119.4(3) . . ?
N4 C23 C24 117.8(3) . . ?
N4 C23 C19 122.8(3) . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C3AA C24 C23 119.3(3) . . ?
N3 C24 C23 118.2(3) . . ?
N3 C24 C3AA 122.5(3) . . ?
O2 C25 C26 118.8(3) . . ?
O2 C25 O7 123.9(3) . . ?
O7 C25 C26 117.3(3) . . ?
C50 C42 C43 119.1(3) . . ?
C41 C42 C50 117.1(3) . . ?
C41 C42 C43 123.8(3) . . ?
O3 C35 C36 117.0(3) . . ?
O10 C35 C36 116.8(3) . . ?
O10 C35 O3 126.1(3) . . ?
C7 C4 C3 119.1(3) . . ?
C7 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C10 C8 C9 120.8(3) . . ?
C10 C8 S2 119.8(3) . . ?
C9 C8 S2 119.4(3) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C27 119.2(3) . . ?
C27 C30 H30 120.4 . . ?
C47 C48 H48 118.2 . . ?
N2 C48 H48 118.2 . . ?
N2 C48 C47 123.6(3) . . ?
C49 C45 C44 117.9(3) . . ?
C46 C45 C49 117.5(3) . . ?
C46 C45 C44 124.6(3) . . ?
C11 C13 C59 121.4(3) . 1_545 ?
C12 C13 C11 118.3(3) . . ?
C12 C13 C59 120.3(3) . 1_545 ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C26 C27 C30 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C30 C27 H27 119.7 . . ?
C8 C10 H10 120.2 . . ?
C8 C10 C11 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C23 C19 C18 118.9(3) . . ?
C20 C19 C23 117.4(3) . . ?
C20 C19 C18 123.7(3) . . ?
C13 C11 H11 119.4 . . ?
C10 C11 C13 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C32 C34 H34 120.3 . . ?
C32 C34 C38 119.4(3) . 1_455 ?
C38 C34 H34 120.3 1_455 . ?
C36 C37 H37 119.8 . . ?
C36 C37 C33 120.4(3) . 1_655 ?
C33 C37 H37 119.8 1_655 . ?
C24 C3AA C17 119.5(3) . . ?
C24 C3AA C16 117.1(3) . . ?
C16 C3AA C17 123.3(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
O8 C59 C13 116.1(3) . 1_565 ?
O9 C59 C13 118.1(4) . 1_565 ?
O9 C59 O8 125.8(4) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C12 118.9(3) . . ?
C12 C9 H9 120.5 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.6(3) . . ?
C46 C47 H47 120.7 . . ?
C40 C39 H39 118.6 . . ?
N1 C39 H39 118.6 . . ?
N1 C39 C40 122.7(4) . . ?
C26 C28 H28 119.4 . . ?
C26 C28 C29 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C36 C38 C34 120.7(3) . 1_655 ?
C36 C38 H38 119.6 . . ?
C34 C38 H38 119.6 1_655 . ?
C13 C12 C9 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C9 C12 H12 119.4 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 121.9(3) . . ?
C43 C44 H44 119.0 . . ?
C3AA C17 H17 119.3 . . ?
C18 C17 C3AA 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C32 C33 C37 119.9(3) . 1_455 ?
C32 C33 H33 120.0 . . ?
C37 C33 H33 120.0 1_455 . ?
C21 C22 H22 118.2 . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C21 123.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C31 C29 C28 118.7(3) . . ?
C31 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C3AA C16 H16 120.2 . . ?
C15 C16 C3AA 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C15 C14 H14 118.1 . . ?
N3 C14 H14 118.1 . . ?
N3 C14 C15 123.8(4) . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.4 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 118.9(4) . . ?
C40 C41 H41 120.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 115.9(14) . . ?
N5 C53 O16 120.6(14) . . ?
O16 C53 C54 123.3(11) . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.4 . . ?
H54A C54 H54C 109.4 . . ?
H54B C54 H54C 109.4 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
N6 C55 C56 97.5(10) . . ?
N6 C55 O15 146.5(15) . . ?
O15 C55 C56 116.0(10) . . ?
C23 N4 Mn1 116.09(19) . . ?
C22 N4 C23 117.2(3) . . ?
C22 N4 Mn1 126.4(2) . . ?
C24 N3 Mn1 115.25(19) . . ?
C14 N3 C24 117.7(3) . . ?
C14 N3 Mn1 127.0(2) . . ?
C50 N1 Mn2 115.8(2) . . ?
C39 N1 C50 118.0(3) . . ?
C39 N1 Mn2 126.0(2) . . ?
C49 N2 Mn2 115.20(19) . . ?
C48 N2 C49 117.8(3) . . ?
C48 N2 Mn2 126.9(2) . . ?
C57 N6 C58 113.0(7) . . ?
C55 N6 C58 100.1(10) . . ?
C55 N6 C57 146.6(13) . . ?
H1A O1 H1B 103.4 . . ?
Mn1 O1 H1A 110.7 . . ?
Mn1 O1 H1B 109.9 . . ?
C25 O2 Mn1 113.1(2) . . ?
C35 O3 Mn1 136.4(2) . . ?
C25 O7 Mn2 149.7(2) . . ?
C1 O4 Mn1 129.1(2) . . ?
C35 O10 Mn2 133.6(2) . . ?
C59 O8 Mn2 128.6(2) . . ?
C8 S2 C7 105.41(14) . . ?
O14 S2 C7 107.94(15) . . ?
O14 S2 C8 107.00(14) . . ?
O14 S2 O13 119.81(15) . . ?
O13 S2 C7 107.99(14) . . ?
O13 S2 C8 107.82(15) . . ?
C32 S1 C31 103.74(14) . . ?
O11 S1 C31 107.56(15) . . ?
O11 S1 C32 107.72(14) . . ?
O12 S1 C31 108.49(15) . . ?
O12 S1 C32 107.81(15) . . ?
O12 S1 O11 120.32(16) . . ?
N4 Mn1 N3 71.98(9) . . ?
O1 Mn1 N4 85.49(9) . . ?
O1 Mn1 N3 94.08(10) . . ?
O2 Mn1 N4 87.87(9) . . ?
O2 Mn1 N3 159.31(9) . . ?
O2 Mn1 O1 88.80(9) . . ?
O2 Mn1 O4 114.28(9) . . ?
O3 Mn1 N4 91.97(9) . . ?
O3 Mn1 N3 85.36(10) . . ?
O3 Mn1 O1 177.45(9) . . ?
O3 Mn1 O2 90.86(9) . . ?
O3 Mn1 O4 93.40(9) . . ?
O4 Mn1 N4 157.09(9) . . ?
O4 Mn1 N3 86.28(9) . . ?
O4 Mn1 O1 89.04(9) . . ?
N2 Mn2 N1 73.42(9) . . ?
O7 Mn2 N1 161.98(10) . . ?
O7 Mn2 N2 88.63(10) . . ?
O7 Mn2 O8 91.77(10) . . ?
O10 Mn2 N1 87.45(9) . . ?
O10 Mn2 N2 147.23(10) . . ?
O10 Mn2 O7 107.67(10) . . ?
O10 Mn2 O8 104.91(10) . . ?
O8 Mn2 N1 93.75(10) . . ?
O8 Mn2 N2 102.71(9) . . ?

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
C2 C1 O4 Mn1 -165.62(18) . . . . ?
C2 C3 C4 C7 1.3(4) . . . . ?
C2 C5 C6 C7 0.5(5) . . . . ?
C36 C35 O3 Mn1 -156.4(2) . . . . ?
C36 C35 O10 Mn2 -157.2(2) . . . . ?
C49 C50 C42 C43 0.7(4) . . . . ?
C49 C50 C42 C41 -178.8(3) . . . . ?
C49 C50 N1 C39 178.8(3) . . . . ?
C49 C50 N1 Mn2 -5.9(3) . . . . ?
C49 C45 C46 C47 -0.1(5) . . . . ?
C49 C45 C44 C43 1.1(5) . . . . ?
C31 C30 C27 C26 -0.8(5) . . . . ?
C50 C49 C45 C46 179.0(3) . . . . ?
C50 C49 C45 C44 -1.6(4) . . . . ?
C50 C49 N2 C48 -178.8(3) . . . . ?
C50 C49 N2 Mn2 4.1(3) . . . . ?
C50 C42 C43 C44 -1.2(5) . . . . ?
C50 C42 C41 C40 0.0(6) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C5 C6 -179.8(3) . . . . ?
C3 C2 C1 O4 -158.8(3) . . . . ?
C3 C2 C1 O6 21.8(4) . . . . ?
C3 C2 C5 C6 0.5(4) . . . . ?
C26 C25 O2 Mn1 179.9(2) . . . . ?
C26 C25 O7 Mn2 103.2(4) . . . . ?
C26 C28 C29 C31 -0.1(5) . . . . ?
C23 C24 C3AA C17 3.4(4) . . . . ?
C23 C24 C3AA C16 -176.4(3) . . . . ?
C23 C24 N3 C14 176.5(3) . . . . ?
C23 C24 N3 Mn1 -3.2(3) . . . . ?
C23 C19 C18 C17 1.4(5) . . . . ?
C23 C19 C20 C21 -1.3(5) . . . . ?
C5 C2 C1 O4 21.6(4) . . . . ?
C5 C2 C1 O6 -157.8(3) . . . . ?
C5 C2 C3 C4 -1.4(4) . . . . ?
C24 C23 C19 C18 1.0(4) . . . . ?
C24 C23 C19 C20 178.9(3) . . . . ?
C24 C23 N4 C22 -177.5(3) . . . . ?
C24 C23 N4 Mn1 8.5(3) . . . . ?
C24 C3AA C17 C18 -1.0(5) . . . . ?
C24 C3AA C16 C15 -1.4(5) . . . . ?
C25 C26 C27 C30 178.7(3) . . . . ?
C25 C26 C28 C29 -178.3(3) . . . . ?
C42 C50 N1 C39 -0.3(4) . . . . ?
C42 C50 N1 Mn2 175.0(2) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C35 C36 C37 C33 -178.5(3) . . . 1_655 ?
C35 C36 C38 C34 178.9(3) . . . 1_655 ?
C4 C7 C6 C5 -0.6(5) . . . . ?
C4 C7 S2 C8 -85.6(3) . . . . ?
C4 C7 S2 O14 28.5(3) . . . . ?
C4 C7 S2 O13 159.4(2) . . . . ?
C8 C10 C11 C13 -0.6(5) . . . . ?
C8 C9 C12 C13 -0.9(5) . . . . ?
C30 C31 C29 C28 0.1(5) . . . . ?
C30 C31 S1 C32 -104.1(3) . . . . ?
C30 C31 S1 O11 9.9(3) . . . . ?
C30 C31 S1 O12 141.5(3) . . . . ?
C45 C49 C50 C42 0.7(4) . . . . ?
C45 C49 C50 N1 -178.4(3) . . . . ?
C45 C49 N2 C48 0.7(4) . . . . ?
C45 C49 N2 Mn2 -176.3(2) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C13 C59 O8 Mn2 -170.3(2) 1_565 . . . ?
C43 C42 C41 C40 -179.5(4) . . . . ?
C27 C26 C25 O2 3.5(5) . . . . ?
C27 C26 C25 O7 -176.9(3) . . . . ?
C27 C26 C28 C29 -0.3(5) . . . . ?
C10 C8 C9 C12 0.4(5) . . . . ?
C10 C8 S2 C7 76.4(3) . . . . ?
C10 C8 S2 O14 -38.4(3) . . . . ?
C10 C8 S2 O13 -168.5(3) . . . . ?
C6 C7 C4 C3 -0.3(4) . . . . ?
C6 C7 S2 C8 97.4(3) . . . . ?
C6 C7 S2 O14 -148.5(2) . . . . ?
C6 C7 S2 O13 -17.6(3) . . . . ?
C19 C23 C24 C3AA -3.3(4) . . . . ?
C19 C23 C24 N3 177.3(3) . . . . ?
C19 C23 N4 C22 1.6(5) . . . . ?
C19 C23 N4 Mn1 -172.4(2) . . . . ?
C11 C13 C12 C9 0.7(5) . . . . ?
C34 C32 C33 C37 0.2(5) . . . 1_455 ?
C34 C32 S1 C31 -102.6(3) . . . . ?
C34 C32 S1 O11 143.6(3) . . . . ?
C34 C32 S1 O12 12.3(3) . . . . ?
C37 C36 C35 O3 11.1(4) . . . . ?
C37 C36 C35 O10 -170.3(3) . . . . ?
C37 C36 C38 C34 -0.2(5) . . . 1_655 ?
C3AA C24 N3 C14 -2.8(5) . . . . ?
C3AA C24 N3 Mn1 177.5(2) . . . . ?
C3AA C17 C18 C19 -1.4(6) . . . . ?
C3AA C16 C15 C14 0.0(6) . . . . ?
C46 C45 C44 C43 -179.5(3) . . . . ?
C59 C13 C11 C10 178.4(3) 1_545 . . . ?
C59 C13 C12 C9 -177.7(3) 1_545 . . . ?
C9 C8 C10 C11 0.4(5) . . . . ?
C9 C8 S2 C7 -105.8(3) . . . . ?
C9 C8 S2 O14 139.5(3) . . . . ?
C9 C8 S2 O13 9.4(3) . . . . ?
C47 C48 N2 C49 -0.3(4) . . . . ?
C47 C48 N2 Mn2 176.4(2) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C28 C26 C25 O2 -178.5(3) . . . . ?
C28 C26 C25 O7 1.1(4) . . . . ?
C28 C26 C27 C30 0.7(5) . . . . ?
C38 C36 C35 O3 -168.1(3) . . . . ?
C38 C36 C35 O10 10.5(4) . . . . ?
C38 C36 C37 C33 0.7(5) . . . 1_655 ?
C12 C13 C11 C10 0.0(5) . . . . ?
C44 C45 C46 C47 -179.4(3) . . . . ?
C17 C3AA C16 C15 178.8(4) . . . . ?
C33 C32 C34 C38 0.3(5) . . . 1_455 ?
C33 C32 S1 C31 78.0(3) . . . . ?
C33 C32 S1 O11 -35.8(3) . . . . ?
C33 C32 S1 O12 -167.1(3) . . . . ?
C22 C21 C20 C19 1.3(6) . . . . ?
C18 C19 C20 C21 176.6(4) . . . . ?
C29 C31 C30 C27 0.4(5) . . . . ?
C29 C31 S1 C32 76.8(3) . . . . ?
C29 C31 S1 O11 -169.2(3) . . . . ?
C29 C31 S1 O12 -37.6(3) . . . . ?
C21 C22 N4 C23 -1.6(5) . . . . ?
C21 C22 N4 Mn1 171.6(3) . . . . ?
C16 C3AA C17 C18 178.7(3) . . . . ?
C20 C19 C18 C17 -176.4(4) . . . . ?
C15 C14 N3 C24 1.2(5) . . . . ?
C15 C14 N3 Mn1 -179.1(3) . . . . ?
C40 C39 N1 C50 0.1(5) . . . . ?
C40 C39 N1 Mn2 -174.7(3) . . . . ?
C41 C42 C43 C44 178.3(4) . . . . ?
C52 N5 C53 C54 178.0(7) . . . . ?
C52 N5 C53 O16 -6.1(11) . . . . ?
C51 N5 C53 C54 0.5(15) . . . . ?
C51 N5 C53 O16 176.3(8) . . . . ?
C56 C55 N6 C58 177.3(5) . . . . ?
C56 C55 N6 C57 5.2(15) . . . . ?
N4 C23 C24 C3AA 175.8(3) . . . . ?
N4 C23 C24 N3 -3.5(4) . . . . ?
N4 C23 C19 C18 -178.1(3) . . . . ?
N4 C23 C19 C20 -0.2(5) . . . . ?
N4 C22 C21 C20 0.2(6) . . . . ?
N3 C24 C3AA C17 -177.3(3) . . . . ?
N3 C24 C3AA C16 2.9(5) . . . . ?
N3 C14 C15 C16 0.2(6) . . . . ?
N1 C50 C42 C43 179.8(3) . . . . ?
N1 C50 C42 C41 0.3(5) . . . . ?
N1 C39 C40 C41 0.1(7) . . . . ?
N2 C49 C50 C42 -179.7(3) . . . . ?
N2 C49 C50 N1 1.2(4) . . . . ?
N2 C49 C45 C46 -0.6(4) . . . . ?
N2 C49 C45 C44 178.8(3) . . . . ?
N2 C48 C47 C46 -0.4(5) . . . . ?
O2 C25 O7 Mn2 -77.3(5) . . . . ?
O3 C35 O10 Mn2 21.3(5) . . . . ?
O7 C25 O2 Mn1 0.3(4) . . . . ?
O6 C1 O4 Mn1 13.7(4) . . . . ?
O10 C35 O3 Mn1 25.1(5) . . . . ?
O9 C59 O8 Mn2 9.5(6) . . . . ?
O15 C55 N6 C58 -2.4(16) . . . . ?
O15 C55 N6 C57 -174.5(10) . . . . ?
S2 C7 C4 C3 -177.3(2) . . . . ?
S2 C7 C6 C5 176.4(2) . . . . ?
S2 C8 C10 C11 178.2(3) . . . . ?
S2 C8 C9 C12 -177.5(3) . . . . ?
S1 C31 C30 C27 -178.7(3) . . . . ?
S1 C31 C29 C28 179.2(3) . . . . ?
S1 C32 C34 C38 -179.1(3) . . . 1_455 ?
S1 C32 C33 C37 179.6(3) . . . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Solid3
_database_code_depnum_ccdc_archive 'CCDC 1862631'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIT Delhi
India
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H74 Mn5 N8 O32 S4, 4(C4 H9 N O)'
_chemical_formula_sum            'C98 H110 Mn5 N12 O36 S4'
_chemical_formula_weight         2434.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9912(7)
_cell_length_b                   13.2794(9)
_cell_length_c                   19.1945(12)
_cell_angle_alpha                83.855(3)
_cell_angle_beta                 79.258(3)
_cell_angle_gamma                83.855(3)
_cell_volume                     2725.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      1.482
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1259.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.916
_exptl_transmission_factor_min   0.833
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49758
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.152
_diffrn_reflns_theta_max         24.152
_diffrn_reflns_theta_min         1.809
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7002
_reflns_number_total             8643
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         8643
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+8.7074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C30
 1.6 with sigma of 0.02
 C31-N4
 1.7 with sigma of 0.02
 C30-C32
 4.5 with sigma of 0.04
 C40-C39
 4.5 with sigma of 0.04
3. Rigid bond restraints
 N3, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C35A, N3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(N3A)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=Sof(C34A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(N3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C4(H4), C11(H11), C9(H9), C10(H10), C12(H12),
 C17(H17), C18(H18), C21(H21), C19(H19), C25(H25), C26(H26), C23(H23), C24(H24),
  C43(H43), C45(H45), C44(H44)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C40(H40A,
 H40B,H40C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C33A(H33D,
 H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C2 C 1.1388(3) 0.2031(3) 0.0983(2) 0.0146(8) Uani 1 1 d . . . . .
C3 C 1.1865(3) 0.1717(3) 0.0309(2) 0.0175(9) Uani 1 1 d . . . . .
H3 H 1.167907 0.212793 -0.010028 0.021 Uiso 1 1 calc R . . . .
C5 C 1.2610(4) 0.0812(3) 0.0229(2) 0.0183(9) Uani 1 1 d . . . . .
H5 H 1.292623 0.059500 -0.023078 0.022 Uiso 1 1 calc R . . . .
C7 C 1.2884(3) 0.0227(3) 0.0834(2) 0.0167(9) Uani 1 1 d . . . . .
C6 C 1.2431(4) 0.0533(3) 0.1511(2) 0.0195(9) Uani 1 1 d . . . . .
H6 H 1.263538 0.013131 0.192050 0.023 Uiso 1 1 calc R . . . .
C4 C 1.1680(4) 0.1431(3) 0.1580(2) 0.0198(9) Uani 1 1 d . . . . .
H4 H 1.135713 0.164290 0.204060 0.024 Uiso 1 1 calc R . . . .
C13 C 1.0843(4) -0.3226(3) 0.1346(2) 0.0184(9) Uani 1 1 d . . . . .
C11 C 1.1005(4) -0.2717(3) 0.0671(2) 0.0180(9) Uani 1 1 d . . . . .
H11 H 1.051256 -0.284911 0.033866 0.022 Uiso 1 1 calc R . . . .
C14 C 0.9990(3) -0.4074(3) 0.1535(2) 0.0171(9) Uani 1 1 d . . . . .
C9 C 1.1884(4) -0.2014(3) 0.0478(2) 0.0192(9) Uani 1 1 d . . . . .
H9 H 1.200354 -0.166478 0.001552 0.023 Uiso 1 1 calc R . . . .
C8 C 1.2586(4) -0.1830(3) 0.0977(2) 0.0197(9) Uani 1 1 d . . . . .
C10 C 1.2409(4) -0.2308(3) 0.1655(2) 0.0222(9) Uani 1 1 d . . . . .
H10 H 1.288402 -0.216066 0.199156 0.027 Uiso 1 1 calc R . . . .
C12 C 1.1524(4) -0.3010(3) 0.1843(2) 0.0236(10) Uani 1 1 d . . . . .
H12 H 1.138731 -0.334178 0.231095 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5878(4) 0.5273(3) 0.2246(2) 0.0226(10) Uani 1 1 d . . . . .
C16 C 0.5033(4) 0.6085(4) 0.2626(2) 0.0250(10) Uani 1 1 d . . . . .
C50 C 0.3073(4) 0.9307(4) 0.8354(2) 0.0247(10) Uani 1 1 d . . . . .
C17 C 0.5447(5) 0.7033(4) 0.2641(3) 0.0346(12) Uani 1 1 d . . . . .
H17 H 0.625131 0.717250 0.239201 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3857(4) 0.5888(4) 0.2990(2) 0.0312(11) Uani 1 1 d . . . . .
H18 H 0.356929 0.523863 0.298959 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3104(4) 0.6629(5) 0.3352(3) 0.0412(14) Uani 1 1 d . . . . .
H21 H 0.229325 0.649723 0.359552 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3538(5) 0.7568(4) 0.3359(2) 0.0386(13) Uani 1 1 d . . . . .
C19 C 0.4703(5) 0.7776(4) 0.3013(3) 0.0404(13) Uani 1 1 d . . . . .
H19 H 0.499481 0.841930 0.302911 0.049 Uiso 1 1 calc R . . . .
C28 C 0.2683(4) 0.7058(3) 0.6895(2) 0.0252(10) Uani 1 1 d . . . . .
C27 C 0.2663(4) 0.7425(4) 0.6127(2) 0.0261(10) Uani 1 1 d . . . . .
C25 C 0.3436(4) 0.8146(4) 0.5771(3) 0.0327(11) Uani 1 1 d . . . . .
H25 H 0.399036 0.841407 0.601336 0.039 Uiso 1 1 calc R . . . .
C26 C 0.1846(4) 0.7049(4) 0.5769(3) 0.0376(12) Uani 1 1 d . . . . .
H26 H 0.132047 0.654867 0.600653 0.045 Uiso 1 1 calc R . . . .
C23 C 0.3408(5) 0.8476(4) 0.5072(3) 0.0405(13) Uani 1 1 d . . . . .
H23 H 0.395266 0.895866 0.482764 0.049 Uiso 1 1 calc R . . . .
C22 C 0.2583(5) 0.8102(4) 0.4725(3) 0.0426(14) Uani 1 1 d . . . . .
C24 C 0.1792(5) 0.7398(5) 0.5070(3) 0.0467(15) Uani 1 1 d . . . . .
H24 H 0.121534 0.715438 0.482976 0.056 Uiso 1 1 calc R . . . .
C41 C 0.7395(3) 0.4171(3) 0.0501(2) 0.0169(9) Uani 1 1 d . . . . .
C42 C 0.6273(3) 0.3887(3) 0.0237(2) 0.0163(9) Uani 1 1 d . . . . .
C43 C 0.6089(4) 0.4165(3) -0.0450(2) 0.0194(9) Uani 1 1 d . . . . .
H43 H 0.668596 0.454134 -0.076504 0.023 Uiso 1 1 calc R . . . .
C45 C 0.4304(4) 0.3387(3) -0.0219(2) 0.0239(10) Uani 1 1 d . . . . .
H45 H 0.358121 0.320353 -0.036214 0.029 Uiso 1 1 calc R . . . .
C44 C 0.4492(4) 0.3088(3) 0.0466(2) 0.0221(10) Uani 1 1 d . . . . .
H44 H 0.391124 0.269100 0.077523 0.027 Uiso 1 1 calc R . . . .
C33 C 0.6791(16) 0.7958(12) 0.6683(10) 0.045(4) Uani 0.593(19) 1 d . . . A 1
H33A H 0.751360 0.834840 0.663755 0.068 Uiso 0.593(19) 1 calc GR . . A 1
H33B H 0.603530 0.842497 0.669752 0.068 Uiso 0.593(19) 1 calc GR . . A 1
H33C H 0.688862 0.755474 0.627391 0.068 Uiso 0.593(19) 1 calc GR . . A 1
C34 C 0.6693(9) 0.7270(9) 0.7348(6) 0.021(3) Uani 0.593(19) 1 d . . . A 1
C35 C 0.8719(15) 0.6354(13) 0.6859(11) 0.041(4) Uani 0.593(19) 1 d . . . A 1
H35A H 0.861725 0.679157 0.642487 0.062 Uiso 0.593(19) 1 calc GR . . A 1
H35B H 0.885503 0.564205 0.675087 0.062 Uiso 0.593(19) 1 calc GR . . A 1
H35C H 0.943621 0.653663 0.703936 0.062 Uiso 0.593(19) 1 calc GR . . A 1
C36 C 0.746(3) 0.5819(17) 0.8043(16) 0.022(4) Uani 0.593(19) 1 d . U . A 1
H36A H 0.771534 0.613979 0.842226 0.033 Uiso 0.593(19) 1 calc GR . . A 1
H36B H 0.797895 0.518251 0.795810 0.033 Uiso 0.593(19) 1 calc GR . . A 1
H36C H 0.658563 0.567408 0.818710 0.033 Uiso 0.593(19) 1 calc GR . . A 1
C29 C 0.6803(9) 0.8573(7) 0.4796(5) 0.096(3) Uani 1 1 d . . . . .
H29A H 0.708475 0.787475 0.495234 0.145 Uiso 1 1 calc GR . . . .
H29B H 0.619096 0.856197 0.448574 0.145 Uiso 1 1 calc GR . . . .
H29C H 0.642204 0.893631 0.521180 0.145 Uiso 1 1 calc GR . . . .
C30 C 0.8816(7) 0.9260(8) 0.4799(4) 0.099(3) Uani 1 1 d D . . . .
H30A H 0.844548 0.955039 0.524680 0.148 Uiso 1 1 calc GR . . . .
H30B H 0.935577 0.973771 0.449977 0.148 Uiso 1 1 calc GR . . . .
H30C H 0.930722 0.861836 0.490059 0.148 Uiso 1 1 calc GR . . . .
C32 C 0.8845(6) 1.0080(6) 0.3297(5) 0.097(3) Uani 1 1 d D U . . .
H32A H 0.914877 1.048472 0.361561 0.146 Uiso 1 1 calc GR . . . .
H32B H 0.848450 1.053437 0.293678 0.146 Uiso 1 1 calc GR . . . .
H32C H 0.953851 0.963871 0.306119 0.146 Uiso 1 1 calc GR . . . .
C31 C 0.7843(8) 0.9420(6) 0.3732(4) 0.080(2) Uani 1 1 d D U . . .
C37 C 0.7599(17) 0.5478(8) 0.5271(6) 0.225(10) Uani 1 1 d . . . . .
H37A H 0.674445 0.571003 0.547851 0.338 Uiso 1 1 calc GR . . . .
H37B H 0.818126 0.576900 0.550583 0.338 Uiso 1 1 calc GR . . . .
H37C H 0.771465 0.473381 0.533929 0.338 Uiso 1 1 calc GR . . . .
C40 C 0.7027(10) 0.5738(8) 0.3945(6) 0.143(5) Uani 1 1 d D . . . .
H40A H 0.706730 0.502686 0.384291 0.215 Uiso 1 1 calc GR . . . .
H40B H 0.729978 0.615919 0.350358 0.215 Uiso 1 1 calc GR . . . .
H40C H 0.616934 0.597007 0.414715 0.215 Uiso 1 1 calc GR . . . .
C38 C 0.8875(15) 0.6239(10) 0.4292(7) 0.176(7) Uani 1 1 d . . . . .
C1 C 1.0562(3) 0.3011(3) 0.1047(2) 0.0166(9) Uani 1 1 d . . . . .
C39 C 0.9214(12) 0.6907(9) 0.3647(6) 0.144(5) Uani 1 1 d D . . . .
H39A H 0.954256 0.649611 0.324784 0.216 Uiso 1 1 calc GR . . . .
H39B H 0.984905 0.733349 0.371518 0.216 Uiso 1 1 calc GR . . . .
H39C H 0.847672 0.733998 0.354549 0.216 Uiso 1 1 calc GR . . . .
C47 C 0.2263(5) 1.1106(4) 0.8309(3) 0.0358(12) Uani 1 1 d . . . . .
H47A H 0.297444 1.132264 0.847685 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.150167 1.150382 0.851340 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.238752 1.121532 0.778829 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.0945(4) 0.9742(4) 0.8922(3) 0.0364(12) Uani 1 1 d . . . . .
H48A H 0.093162 0.900128 0.896017 0.055 Uiso 1 1 calc GR . . . .
H48B H 0.028697 1.006089 0.866855 0.055 Uiso 1 1 calc GR . . . .
H48C H 0.080699 0.997656 0.939981 0.055 Uiso 1 1 calc GR . . . .
C49 C 0.4250(4) 0.9636(4) 0.7895(3) 0.0332(11) Uani 1 1 d . . . . .
H49A H 0.407434 0.992808 0.742955 0.050 Uiso 1 1 calc GR . . . .
H49B H 0.486528 0.904749 0.783260 0.050 Uiso 1 1 calc GR . . . .
H49C H 0.457713 1.014855 0.812407 0.050 Uiso 1 1 calc GR . . . .
N1 N 0.5478(3) 0.3346(3) 0.07064(18) 0.0192(8) Uani 1 1 d . . . . .
N2 N 0.5096(3) 0.3924(3) -0.06906(19) 0.0224(8) Uani 1 1 d . . . . .
N3 N 0.7592(8) 0.6494(8) 0.7401(5) 0.025(3) Uani 0.593(19) 1 d . U . A 1
N4 N 0.7818(6) 0.9068(6) 0.4421(4) 0.091(2) Uani 1 1 d D . . . .
N5 N 0.7847(7) 0.5827(4) 0.4460(5) 0.100(3) Uani 1 1 d . . . . .
N6 N 0.2150(3) 1.0021(3) 0.8531(2) 0.0259(9) Uani 1 1 d . . . . .
O1 O 1.0439(2) 0.3520(2) 0.04753(15) 0.0195(6) Uani 1 1 d . . . . .
O2 O 1.0057(3) 0.3241(2) 0.16603(15) 0.0198(6) Uani 1 1 d . . . . .
O3 O 0.8071(2) 0.4750(2) 0.00827(14) 0.0180(6) Uani 1 1 d . . . . .
O4 O 0.7558(2) 0.3790(2) 0.11062(14) 0.0182(6) Uani 1 1 d . . . . .
O5 O 0.6980(3) 0.5477(2) 0.20094(17) 0.0282(7) Uani 1 1 d . . . . .
O6 O 0.5425(3) 0.4458(2) 0.22157(16) 0.0258(7) Uani 1 1 d . . . . .
O8 O 0.1311(5) 0.8450(5) 0.3696(2) 0.098(2) Uani 1 1 d . . . . .
O9 O 0.3366(3) 0.7480(2) 0.72070(17) 0.0329(8) Uani 1 1 d . . . . .
O10 O 0.2007(3) 0.6355(3) 0.71572(16) 0.0315(8) Uani 1 1 d . . . . .
O12 O 0.5847(3) 0.7375(2) 0.78335(17) 0.0285(7) Uani 1 1 d . . . . .
O11 O 0.2960(3) 0.8398(2) 0.85649(16) 0.0259(7) Uani 1 1 d . . . . .
O14 O 1.4229(3) -0.1010(2) -0.00245(16) 0.0240(7) Uani 1 1 d . . . . .
O13 O 1.4581(3) -0.1150(2) 0.12249(17) 0.0265(7) Uani 1 1 d . . . . .
O16 O 0.9538(2) -0.4389(2) 0.10411(14) 0.0173(6) Uani 1 1 d . . . . .
O15 O 0.9757(3) -0.4462(2) 0.21589(15) 0.0219(7) Uani 1 1 d . . . . .
O18 O 0.6977(6) 0.9199(5) 0.3446(3) 0.100(2) Uani 1 1 d . . . . .
O17 O 0.9281(9) 0.6499(6) 0.4870(5) 0.153(3) Uani 1 1 d . . . . .
S1 S 1.37510(9) -0.09646(8) 0.07190(6) 0.0194(2) Uani 1 1 d . . . . .
S2 S 0.25540(17) 0.85166(14) 0.38215(7) 0.0652(6) Uani 1 1 d . U . . .
Mn1 Mn 1.000000 0.500000 0.000000 0.0140(2) Uani 1 2 d S T P . .
Mn2 Mn 0.85585(5) 0.44167(5) 0.18371(3) 0.01703(17) Uani 1 1 d . . . . .
Mn3 Mn 0.39670(6) 0.70008(5) 0.81885(3) 0.01981(17) Uani 1 1 d . . . . .
C35A C 0.893(2) 0.676(2) 0.6792(15) 0.044(6) Uani 0.407(19) 1 d . U . A 2
H35D H 0.899640 0.657219 0.630695 0.066 Uiso 0.407(19) 1 calc GR . . A 2
H35E H 0.914865 0.616420 0.710406 0.066 Uiso 0.407(19) 1 calc GR . . A 2
H35F H 0.951149 0.727956 0.679057 0.066 Uiso 0.407(19) 1 calc GR . . A 2
N3A N 0.7661(10) 0.7182(11) 0.7052(7) 0.039(5) Uani 0.407(19) 1 d . U . A 2
C36A C 0.722(3) 0.820(2) 0.6655(18) 0.071(8) Uani 0.407(19) 1 d . . . A 2
H36D H 0.731626 0.877242 0.692079 0.107 Uiso 0.407(19) 1 calc GR . . A 2
H36E H 0.634312 0.820108 0.661686 0.107 Uiso 0.407(19) 1 calc GR . . A 2
H36F H 0.772213 0.828267 0.617670 0.107 Uiso 0.407(19) 1 calc GR . . A 2
C34A C 0.695(2) 0.6832(15) 0.7576(12) 0.029(4) Uani 0.407(19) 1 d . . . A 2
C33A C 0.728(5) 0.585(3) 0.797(3) 0.049(15) Uani 0.407(19) 1 d . . . A 2
H33D H 0.771685 0.597456 0.835255 0.074 Uiso 0.407(19) 1 calc GR . . A 2
H33E H 0.782432 0.540653 0.764625 0.074 Uiso 0.407(19) 1 calc GR . . A 2
H33F H 0.652360 0.552225 0.818109 0.074 Uiso 0.407(19) 1 calc GR . . A 2
O7 O 0.3110(6) 0.9474(3) 0.3651(2) 0.0933(19) Uani 1 1 d . 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
C2 C3 1.392(6) . ?
C2 C4 1.391(6) . ?
C2 C1 1.508(6) . ?
C3 H3 0.9500 . ?
C3 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C7 1.389(6) . ?
C7 C6 1.391(6) . ?
C7 S1 1.770(4) . ?
C6 H6 0.9500 . ?
C6 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C13 C11 1.386(6) . ?
C13 C14 1.513(5) . ?
C13 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C11 C9 1.389(6) . ?
C14 O16 1.274(5) . ?
C14 O15 1.244(5) . ?
C14 Mn2 2.629(4) 1_545 ?
C9 H9 0.9500 . ?
C9 C8 1.393(6) . ?
C8 C10 1.374(6) . ?
C8 S1 1.778(4) . ?
C10 H10 0.9500 . ?
C10 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C15 C16 1.503(6) . ?
C15 O5 1.260(5) . ?
C15 O6 1.249(5) . ?
C16 C17 1.388(7) . ?
C16 C18 1.387(6) . ?
C50 C49 1.501(6) . ?
C50 N6 1.333(6) . ?
C50 O11 1.242(5) . ?
C17 H17 0.9500 . ?
C17 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C21 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(8) . ?
C20 C19 1.370(8) . ?
C20 S2 1.770(5) . ?
C19 H19 0.9500 . ?
C28 C27 1.504(6) . ?
C28 O9 1.252(5) . ?
C28 O10 1.259(5) . ?
C27 C25 1.387(7) . ?
C27 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C25 C23 1.371(7) . ?
C26 H26 0.9500 . ?
C26 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(8) . ?
C22 C24 1.377(8) . ?
C22 S2 1.768(5) . ?
C24 H24 0.9500 . ?
C41 C42 1.514(5) . ?
C41 O3 1.247(5) . ?
C41 O4 1.253(5) . ?
C42 C43 1.378(6) . ?
C42 N1 1.339(5) . ?
C43 H43 0.9500 . ?
C43 N2 1.342(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(6) . ?
C45 N2 1.337(6) . ?
C44 H44 0.9500 . ?
C44 N1 1.342(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.48(2) . ?
C34 N3 1.358(17) . ?
C34 O12 1.196(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 N3 1.471(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 N3 1.44(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 N4 1.395(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 N4 1.480(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.546(12) . ?
C31 N4 1.351(9) . ?
C31 O18 1.258(10) . ?
C37 H37A 0.9937 . ?
C37 H37B 0.9934 . ?
C37 H37C 0.9937 . ?
C37 N5 1.557(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N5 1.478(10) . ?
C38 C39 1.456(14) . ?
C38 N5 1.281(14) . ?
C38 O17 1.360(12) . ?
C1 O1 1.246(5) . ?
C1 O2 1.259(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 N6 1.470(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 N6 1.460(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N1 Mn3 2.302(4) 2_666 ?
O1 Mn1 2.123(3) . ?
O2 Mn2 2.150(3) . ?
O3 Mn1 2.155(3) . ?
O4 Mn2 2.211(3) . ?
O4 Mn3 2.230(3) 2_666 ?
O5 Mn2 2.113(3) . ?
O6 Mn3 2.157(3) 2_666 ?
O8 S2 1.444(6) . ?
O9 Mn3 2.123(3) . ?
O10 Mn2 2.104(3) 2_666 ?
O12 Mn3 2.146(3) . ?
O12 C34A 1.38(2) . ?
O11 Mn3 2.177(3) . ?
O14 S1 1.431(3) . ?
O13 S1 1.438(3) . ?
O16 Mn1 2.189(3) 1_545 ?
O16 Mn2 2.289(3) 1_545 ?
O15 Mn2 2.292(3) 1_545 ?
S2 O7 1.448(6) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A N3A 1.47(3) . ?
N3A C36A 1.56(4) . ?
N3A C34A 1.23(3) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C34A C33A 1.48(5) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
C3 C2 C1 119.0(4) . . ?
C4 C2 C3 119.2(4) . . ?
C4 C2 C1 121.8(4) . . ?
C2 C3 H3 119.6 . . ?
C5 C3 C2 120.8(4) . . ?
C5 C3 H3 119.6 . . ?
C3 C5 H5 120.6 . . ?
C3 C5 C7 118.8(4) . . ?
C7 C5 H5 120.6 . . ?
C5 C7 C6 121.3(4) . . ?
C5 C7 S1 117.8(3) . . ?
C6 C7 S1 120.7(3) . . ?
C7 C6 H6 120.5 . . ?
C4 C6 C7 118.9(4) . . ?
C4 C6 H6 120.5 . . ?
C2 C4 H4 119.5 . . ?
C6 C4 C2 120.9(4) . . ?
C6 C4 H4 119.5 . . ?
C11 C13 C14 120.6(4) . . ?
C11 C13 C12 120.3(4) . . ?
C12 C13 C14 119.0(4) . . ?
C13 C11 H11 119.9 . . ?
C13 C11 C9 120.2(4) . . ?
C9 C11 H11 119.9 . . ?
C13 C14 Mn2 178.2(3) . 1_545 ?
O16 C14 C13 118.7(4) . . ?
O16 C14 Mn2 60.54(19) . 1_545 ?
O15 C14 C13 120.1(4) . . ?
O15 C14 O16 121.2(4) . . ?
O15 C14 Mn2 60.7(2) . 1_545 ?
C11 C9 H9 120.7 . . ?
C11 C9 C8 118.7(4) . . ?
C8 C9 H9 120.7 . . ?
C9 C8 S1 118.6(3) . . ?
C10 C8 C9 121.6(4) . . ?
C10 C8 S1 119.8(3) . . ?
C8 C10 H10 120.4 . . ?
C8 C10 C12 119.2(4) . . ?
C12 C10 H10 120.4 . . ?
C13 C12 C10 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C10 C12 H12 120.0 . . ?
O5 C15 C16 116.4(4) . . ?
O6 C15 C16 116.8(4) . . ?
O6 C15 O5 126.8(4) . . ?
C17 C16 C15 119.9(4) . . ?
C18 C16 C15 120.9(4) . . ?
C18 C16 C17 119.2(4) . . ?
N6 C50 C49 117.9(4) . . ?
O11 C50 C49 121.2(4) . . ?
O11 C50 N6 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C19 C17 C16 120.8(5) . . ?
C19 C17 H17 119.6 . . ?
C16 C18 H18 119.8 . . ?
C21 C18 C16 120.4(5) . . ?
C21 C18 H18 119.8 . . ?
C18 C21 H21 120.3 . . ?
C18 C21 C20 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 S2 118.9(4) . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 S2 119.7(5) . . ?
C17 C19 H19 120.5 . . ?
C20 C19 C17 118.9(5) . . ?
C20 C19 H19 120.6 . . ?
O9 C28 C27 117.0(4) . . ?
O9 C28 O10 126.7(4) . . ?
O10 C28 C27 116.4(4) . . ?
C25 C27 C28 121.2(4) . . ?
C25 C27 C26 119.1(4) . . ?
C26 C27 C28 119.7(4) . . ?
C27 C25 H25 119.7 . . ?
C23 C25 C27 120.7(5) . . ?
C23 C25 H25 119.7 . . ?
C27 C26 H26 119.7 . . ?
C24 C26 C27 120.5(5) . . ?
C24 C26 H26 119.7 . . ?
C25 C23 H23 120.2 . . ?
C25 C23 C22 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C23 C22 S2 119.7(5) . . ?
C24 C22 C23 121.0(5) . . ?
C24 C22 S2 119.3(5) . . ?
C26 C24 H24 120.4 . . ?
C22 C24 C26 119.2(5) . . ?
C22 C24 H24 120.4 . . ?
O3 C41 C42 116.0(4) . . ?
O3 C41 O4 127.0(4) . . ?
O4 C41 C42 117.0(3) . . ?
C43 C42 C41 121.6(4) . . ?
N1 C42 C41 116.4(4) . . ?
N1 C42 C43 122.0(4) . . ?
C42 C43 H43 118.9 . . ?
N2 C43 C42 122.3(4) . . ?
N2 C43 H43 118.9 . . ?
C44 C45 H45 118.6 . . ?
N2 C45 H45 118.6 . . ?
N2 C45 C44 122.7(4) . . ?
C45 C44 H44 119.2 . . ?
N1 C44 C45 121.6(4) . . ?
N1 C44 H44 119.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
N3 C34 C33 118.6(9) . . ?
O12 C34 C33 122.0(12) . . ?
O12 C34 N3 119.4(11) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
N4 C31 C32 123.8(8) . . ?
O18 C31 C32 119.6(7) . . ?
O18 C31 N4 116.6(8) . . ?
H37A C37 H37B 108.1 . . ?
H37A C37 H37C 108.1 . . ?
H37B C37 H37C 108.2 . . ?
N5 C37 H37A 110.9 . . ?
N5 C37 H37B 110.7 . . ?
N5 C37 H37C 110.8 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
N5 C38 C39 124.2(10) . . ?
N5 C38 O17 112.3(13) . . ?
O17 C38 C39 114.2(10) . . ?
O1 C1 C2 115.9(4) . . ?
O1 C1 O2 126.0(4) . . ?
O2 C1 C2 118.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 N1 C44 116.0(4) . . ?
C42 N1 Mn3 114.0(3) . 2_666 ?
C44 N1 Mn3 130.0(3) . 2_666 ?
C45 N2 C43 115.4(4) . . ?
C34 N3 C35 123.4(11) . . ?
C34 N3 C36 117.5(14) . . ?
C36 N3 C35 119.0(16) . . ?
C29 N4 C30 119.3(8) . . ?
C31 N4 C29 119.9(8) . . ?
C31 N4 C30 120.7(8) . . ?
C40 N5 C37 126.6(11) . . ?
C38 N5 C37 110.1(10) . . ?
C38 N5 C40 123.3(10) . . ?
C50 N6 C47 122.4(4) . . ?
C50 N6 C48 120.6(4) . . ?
C48 N6 C47 116.9(4) . . ?
C1 O1 Mn1 144.5(3) . . ?
C1 O2 Mn2 122.5(3) . . ?
C41 O3 Mn1 131.4(3) . . ?
C41 O4 Mn2 127.2(2) . . ?
C41 O4 Mn3 118.9(2) . 2_666 ?
Mn2 O4 Mn3 105.15(11) . 2_666 ?
C15 O5 Mn2 126.3(3) . . ?
C15 O6 Mn3 138.0(3) . 2_666 ?
C28 O9 Mn3 128.8(3) . . ?
C28 O10 Mn2 137.7(3) . 2_666 ?
C34 O12 Mn3 140.8(5) . . ?
C34A O12 Mn3 134.4(7) . . ?
C50 O11 Mn3 131.8(3) . . ?
C14 O16 Mn1 144.4(2) . 1_545 ?
C14 O16 Mn2 90.5(2) . 1_545 ?
Mn1 O16 Mn2 108.07(11) 1_545 1_545 ?
C14 O15 Mn2 91.1(2) . 1_545 ?
C7 S1 C8 102.32(18) . . ?
O14 S1 C7 108.00(19) . . ?
O14 S1 C8 108.47(18) . . ?
O14 S1 O13 119.96(18) . . ?
O13 S1 C7 109.33(19) . . ?
O13 S1 C8 107.34(19) . . ?
C22 S2 C20 103.2(2) . . ?
O8 S2 C20 107.3(3) . . ?
O8 S2 C22 107.7(3) . . ?
O8 S2 O7 119.6(3) . . ?
O7 S2 C20 108.9(3) . . ?
O7 S2 C22 108.9(3) . . ?
O1 Mn1 O1 180.0 2_765 . ?
O1 Mn1 O3 92.63(10) . . ?
O1 Mn1 O3 87.37(10) 2_765 . ?
O1 Mn1 O3 87.37(10) . 2_765 ?
O1 Mn1 O3 92.63(10) 2_765 2_765 ?
O1 Mn1 O16 91.43(11) 2_765 2_755 ?
O1 Mn1 O16 88.57(11) 2_765 1_565 ?
O1 Mn1 O16 91.43(11) . 1_565 ?
O1 Mn1 O16 88.57(11) . 2_755 ?
O3 Mn1 O3 180.0 . 2_765 ?
O3 Mn1 O16 88.81(10) 2_765 2_755 ?
O3 Mn1 O16 91.19(10) . 2_755 ?
O3 Mn1 O16 91.19(10) 2_765 1_565 ?
O3 Mn1 O16 88.81(10) . 1_565 ?
O16 Mn1 O16 180.00(13) 2_755 1_565 ?
O2 Mn2 C14 95.11(11) . 1_565 ?
O2 Mn2 O4 91.15(10) . . ?
O2 Mn2 O16 94.95(10) . 1_565 ?
O2 Mn2 O15 94.36(10) . 1_565 ?
O4 Mn2 C14 127.00(12) . 1_565 ?
O4 Mn2 O16 98.08(10) . 1_565 ?
O4 Mn2 O15 155.04(10) . 1_565 ?
O5 Mn2 C14 89.65(12) . 1_565 ?
O5 Mn2 O2 175.10(11) . . ?
O5 Mn2 O4 85.03(11) . . ?
O5 Mn2 O16 88.64(11) . 1_565 ?
O5 Mn2 O15 90.39(11) . 1_565 ?
O10 Mn2 C14 127.23(13) 2_666 1_565 ?
O10 Mn2 O2 87.58(12) 2_666 . ?
O10 Mn2 O4 105.55(11) 2_666 . ?
O10 Mn2 O5 90.49(13) 2_666 . ?
O10 Mn2 O16 156.19(11) 2_666 1_565 ?
O10 Mn2 O15 98.99(12) 2_666 1_565 ?
O16 Mn2 C14 28.99(11) 1_565 1_565 ?
O16 Mn2 O15 57.23(10) 1_565 1_565 ?
O15 Mn2 C14 28.24(11) 1_565 1_565 ?
O4 Mn3 N1 72.64(11) 2_666 2_666 ?
O6 Mn3 N1 98.48(12) 2_666 2_666 ?
O6 Mn3 O4 85.76(11) 2_666 2_666 ?
O6 Mn3 O11 167.60(11) 2_666 . ?
O9 Mn3 N1 173.61(13) . 2_666 ?
O9 Mn3 O4 107.51(12) . 2_666 ?
O9 Mn3 O6 87.89(12) . 2_666 ?
O9 Mn3 O12 95.65(13) . . ?
O9 Mn3 O11 86.04(12) . . ?
O12 Mn3 N1 85.31(12) . 2_666 ?
O12 Mn3 O4 155.31(12) . 2_666 ?
O12 Mn3 O6 86.66(11) . 2_666 ?
O12 Mn3 O11 104.67(12) . . ?
O11 Mn3 N1 87.61(12) . 2_666 ?
O11 Mn3 O4 85.78(11) . 2_666 ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N3A C35A H35D 109.5 . . ?
N3A C35A H35E 109.5 . . ?
N3A C35A H35F 109.4 . . ?
C35A N3A C36A 115.9(17) . . ?
C34A N3A C35A 126(2) . . ?
C34A N3A C36A 117.9(19) . . ?
N3A C36A H36D 109.4 . . ?
N3A C36A H36E 109.4 . . ?
N3A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O12 C34A C33A 118(2) . . ?
N3A C34A O12 121(2) . . ?
N3A C34A C33A 121(3) . . ?
C34A C33A H33D 109.4 . . ?
C34A C33A H33E 109.5 . . ?
C34A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Solid6
_database_code_depnum_ccdc_archive 'CCDC 1862661'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIT Delhi
India
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H40 Mn3 N4 O18 S3, C3 H7 N O (C3 H7 N O)'
_chemical_formula_sum            'C69 H47 Mn3 N5 O19 S3'
_chemical_formula_weight         1511.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9407(13)
_cell_length_b                   26.820(3)
_cell_length_c                   28.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8342.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      1.200
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.943
_exptl_transmission_factor_min   0.845
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            63151
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.727
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                17230
_reflns_number_total             19591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         19447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+2.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(14)
 0.501(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C36(H36), C35(H35), C34(H34), C48(H48), C46(H46), C29(H29), C3(H3),
 C6(H6), C42(H42), C40(H40), C62(H62), C12(H12), C47(H47), C5(H5), C4(H4),
 C11(H11), C19(H19), C30(H30), C10(H10), C28(H28), C43(H43), C37(H37), C61(H61),
  C60(H60), C20(H20), C50(H50), C9(H9), C17(H17), C26(H26), C21(H21), C51(H51),
 C25(H25), C63(H63), C55(H55), C23(H23), C54(H54), C18(H18), C53(H53), C22(H22),
  C66(H66)
3.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.81080(5) 0.50021(2) 0.50334(2) 0.01525(11) Uani 1 1 d . . . . .
Mn2 Mn 0.52479(5) 0.48100(2) 0.44304(2) 0.02078(12) Uani 1 1 d . . . . .
Mn3 Mn 1.08578(5) 0.51765(2) 0.57025(2) 0.02088(12) Uani 1 1 d . . . . .
S3 S 1.27341(13) 0.26439(3) 0.38836(4) 0.0412(3) Uani 1 1 d . . . . .
S1 S 0.37223(13) 0.74459(4) 0.61674(4) 0.0405(3) Uani 1 1 d . . . . .
S2 S 0.70332(16) 0.30514(4) 0.74987(3) 0.0466(3) Uani 1 1 d . . . . .
O6 O 0.6654(2) 0.55255(9) 0.51601(9) 0.0219(5) Uani 1 1 d . . . . .
O12 O 0.4374(2) 0.94186(8) 0.47175(8) 0.0198(5) Uani 1 1 d . . . . .
O4 O 1.1371(3) 0.45876(9) 0.52628(9) 0.0275(6) Uani 1 1 d . . . . .
O3 O 0.9566(2) 0.44871(9) 0.49034(9) 0.0220(5) Uani 1 1 d . . . . .
O2 O 0.7878(2) 0.47100(8) 0.57477(8) 0.0223(5) Uani 1 1 d . . . . .
O5 O 0.8347(2) 0.53138(9) 0.43231(8) 0.0227(5) Uani 1 1 d . . . . .
O16 O 1.1833(2) 0.05854(8) 0.52001(8) 0.0194(5) Uani 1 1 d . . . . .
O15 O 0.9930(2) 0.07621(9) 0.50006(10) 0.0286(6) Uani 1 1 d . . . . .
O11 O 0.6303(2) 0.92478(10) 0.48671(10) 0.0294(6) Uani 1 1 d . . . . .
O8 O 0.4801(3) 0.54246(9) 0.48522(10) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.9719(3) 0.47216(11) 0.61054(9) 0.0353(6) Uani 1 1 d . . . . .
O7 O 0.6453(3) 0.52289(11) 0.40356(10) 0.0372(7) Uani 1 1 d . . . . .
N4 N 0.3375(3) 0.48059(11) 0.41144(10) 0.0208(6) Uani 1 1 d . . . . .
N1 N 1.2758(3) 0.52288(11) 0.59949(10) 0.0244(6) Uani 1 1 d . . . . .
O9 O 0.4420(4) 0.74833(11) 0.65988(10) 0.0575(11) Uani 1 1 d . . . . .
C33 C 1.1164(3) 0.39314(12) 0.47175(12) 0.0197(7) Uani 1 1 d . . . . .
O14 O 1.4046(4) 0.26638(10) 0.38997(14) 0.0597(12) Uani 1 1 d . . . . .
O13 O 1.2133(5) 0.26290(11) 0.34403(11) 0.0608(12) Uani 1 1 d . . . . .
C9AA C 0.5556(3) 0.56494(12) 0.51001(12) 0.0214(7) Uani 1 1 d . . . . .
O10 O 0.2404(3) 0.74252(11) 0.61781(13) 0.0520(10) Uani 1 1 d . . . . .
N2 N 1.0838(3) 0.58061(13) 0.62333(12) 0.0327(8) Uani 1 1 d . . . . .
C2 C 0.5113(3) 0.61026(12) 0.53637(12) 0.0203(7) Uani 1 1 d . . . . .
O18 O 0.5777(4) 0.29153(12) 0.74125(11) 0.0598(12) Uani 1 1 d . . . . .
C45 C 1.1055(3) 0.08558(12) 0.49782(13) 0.0217(7) Uani 1 1 d . . . . .
C32 C 1.0653(3) 0.43646(12) 0.49832(12) 0.0201(7) Uani 1 1 d . . . . .
N3 N 0.5297(3) 0.42164(11) 0.38670(11) 0.0302(7) Uani 1 1 d . . . . .
C41 C 1.3087(4) 0.18576(12) 0.44814(14) 0.0286(8) Uani 1 1 d . . . . .
H41 H 1.3913 0.1964 0.4501 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7485(4) 0.54280(13) 0.40436(13) 0.0238(8) Uani 1 1 d . . . . .
C49 C 0.2051(4) 0.43901(15) 0.35515(13) 0.0301(9) Uani 1 1 d . . . . .
C36 C 1.2849(4) 0.33897(13) 0.45299(14) 0.0294(9) Uani 1 1 d . . . . .
H36 H 1.3670 0.3287 0.4579 0.035 Uiso 1 1 calc R U . . .
C35 C 1.2364(3) 0.37880(12) 0.47846(14) 0.0241(8) Uani 1 1 d . . . . .
H35 H 1.2861 0.3961 0.5005 0.029 Uiso 1 1 calc R U . . .
C59 C 0.8221(4) 0.41712(12) 0.64032(12) 0.0257(8) Uani 1 1 d . . . . .
C34 C 1.0432(3) 0.36839(12) 0.43885(12) 0.0226(7) Uani 1 1 d . . . . .
H34 H 0.9607 0.3784 0.4342 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5195(3) 0.91612(12) 0.49275(12) 0.0197(7) Uani 1 1 d . . . . .
O17 O 0.7928(5) 0.26689(10) 0.75592(10) 0.0577(11) Uani 1 1 d . . . . .
C016 C 1.1949(4) 0.59019(14) 0.64378(13) 0.0289(8) Uani 1 1 d . . . . .
C16 C 0.7669(4) 0.58310(13) 0.36892(13) 0.0264(8) Uani 1 1 d . . . . .
C48 C 0.1097(4) 0.46931(17) 0.37084(15) 0.0385(11) Uani 1 1 d . . . . .
H48 H 0.0306 0.4655 0.3575 0.046 Uiso 1 1 calc R U . . .
C58 C 0.8625(4) 0.45668(13) 0.60516(12) 0.0222(7) Uani 1 1 d . . . . .
C31 C 1.2950(4) 0.55938(15) 0.63020(13) 0.0287(8) Uani 1 1 d . . . . .
C64 C 0.7509(5) 0.34624(13) 0.70444(13) 0.0358(11) Uani 1 1 d . . . . .
C39 C 1.2255(4) 0.21194(13) 0.42114(14) 0.0315(9) Uani 1 1 d . . . . .
C44 C 1.1484(3) 0.12971(13) 0.47044(13) 0.0223(7) Uani 1 1 d . . . . .
C57 C 0.3198(4) 0.44599(13) 0.37753(12) 0.0232(7) Uani 1 1 d . . . . .
C46 C 0.2448(3) 0.50826(13) 0.42557(13) 0.0247(8) Uani 1 1 d . . . . .
H46 H 0.2574 0.5315 0.4503 0.030 Uiso 1 1 calc R U . . .
C29 C 1.4886(4) 0.50354(17) 0.60093(16) 0.0386(10) Uani 1 1 d . . . . .
H29 H 1.5543 0.4841 0.5891 0.046 Uiso 1 1 calc R U . . .
C38 C 1.2134(4) 0.31500(13) 0.42105(14) 0.0292(9) Uani 1 1 d . . . . .
C3 C 0.3894(3) 0.62431(13) 0.53236(14) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.3355 0.6058 0.5128 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4807(4) 0.87411(12) 0.52417(13) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.5488(4) 0.67859(13) 0.59022(14) 0.0297(9) Uani 1 1 d . . . . .
H6 H 0.6021 0.6970 0.6101 0.036 Uiso 1 1 calc R U . . .
C42 C 1.2702(3) 0.14400(13) 0.47227(13) 0.0237(7) Uani 1 1 d . . . . .
H42 H 1.3270 0.1250 0.4901 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4140(4) 0.79518(13) 0.58028(13) 0.0308(9) Uani 1 1 d . . . . .
C40 C 1.1016(4) 0.19739(14) 0.41883(15) 0.0362(10) Uani 1 1 d . . . . .
H40 H 1.0449 0.2159 0.4005 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6638(5) 0.37238(14) 0.68052(14) 0.0360(10) Uani 1 1 d . . . . .
H62 H 0.5794 0.3665 0.6861 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3599(4) 0.85849(13) 0.52485(13) 0.0249(8) Uani 1 1 d . . . . .
H12 H 0.3005 0.8750 0.5061 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4252(4) 0.69223(13) 0.58511(13) 0.0303(9) Uani 1 1 d . . . . .
C47 C 0.1278(4) 0.50450(16) 0.40513(14) 0.0333(9) Uani 1 1 d . . . . .
H47 H 0.0632 0.5258 0.4148 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5905(4) 0.63721(12) 0.56513(12) 0.0240(7) Uani 1 1 d . . . . .
H5 H 0.6736 0.6273 0.5677 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3463(4) 0.66593(13) 0.55736(14) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.2630 0.6757 0.5550 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5683(4) 0.85080(13) 0.55237(14) 0.0316(9) Uani 1 1 d . . . . .
H11 H 0.6509 0.8616 0.5516 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8835(4) 0.59487(15) 0.35055(14) 0.0348(10) Uani 1 1 d . . . . .
H19 H 0.9546 0.5789 0.3624 0.042 Uiso 1 1 calc R U . . .
C27 C 1.4116(4) 0.56908(16) 0.64965(14) 0.0349(10) Uani 1 1 d . . . . .
C30 C 1.3690(4) 0.49587(15) 0.58489(15) 0.0329(9) Uani 1 1 d . . . . .
H30 H 1.3545 0.4702 0.5626 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5337(5) 0.81146(15) 0.58169(15) 0.0385(10) Uani 1 1 d . . . . .
H10 H 0.5912 0.7962 0.6022 0.046 Uiso 1 1 calc R U . . .
C28 C 1.5089(4) 0.5402(2) 0.63444(17) 0.0499(14) Uani 1 1 d . . . . .
H28 H 1.5885 0.5455 0.6468 0.060 Uiso 1 1 calc R U . . .
C43 C 1.0644(4) 0.15623(13) 0.44329(15) 0.0303(8) Uani 1 1 d . . . . .
H43 H 0.9816 0.1457 0.4418 0.036 Uiso 1 1 calc R U . . .
C37 C 1.0924(4) 0.32877(13) 0.41286(14) 0.0291(8) Uani 1 1 d . . . . .
H37 H 1.0444 0.3117 0.3902 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4212(4) 0.41486(14) 0.36409(13) 0.0286(8) Uani 1 1 d . . . . .
C24 C 1.2102(5) 0.63122(16) 0.67423(13) 0.0398(11) Uani 1 1 d . . . . .
C61 C 0.9095(5) 0.39021(16) 0.66447(15) 0.0388(10) Uani 1 1 d . . . . .
H61 H 0.9938 0.3966 0.6593 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7007(4) 0.40785(13) 0.64776(14) 0.0306(9) Uani 1 1 d . . . . .
H60 H 0.6410 0.4258 0.6304 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8926(5) 0.63034(15) 0.31468(14) 0.0416(12) Uani 1 1 d . . . . .
H20 H 0.9701 0.6381 0.3015 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1955(5) 0.40172(17) 0.31978(15) 0.0445(11) Uani 1 1 d . . . . .
H50 H 0.1193 0.3975 0.3042 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4062(5) 0.37849(15) 0.32908(14) 0.0412(12) Uani 1 1 d . . . . .
C9 C 0.3265(4) 0.81853(13) 0.55315(14) 0.0317(9) Uani 1 1 d . . . . .
H9 H 0.2441 0.8074 0.5538 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6650(5) 0.60805(18) 0.35123(17) 0.0475(12) Uani 1 1 d . . . . .
H17 H 0.5859 0.5995 0.3624 0.057 Uiso 1 1 calc R U . . .
C65 C 0.7112(5) 0.34588(14) 0.79833(13) 0.0373(11) Uani 1 1 d . . . . .
C26 C 1.4290(5) 0.60932(19) 0.68237(15) 0.0480(13) Uani 1 1 d . . . . .
H26 H 1.5069 0.6151 0.6961 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9922(5) 0.6100(2) 0.63419(19) 0.0527(14) Uani 1 1 d . . . . .
H21 H 0.9146 0.6027 0.6208 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2883(6) 0.37251(16) 0.30749(15) 0.0478(13) Uani 1 1 d . . . . .
H51 H 0.2766 0.3475 0.2843 0.057 Uiso 1 1 calc R U . . .
C25 C 1.3300(6) 0.6398(2) 0.69364(14) 0.0535(16) Uani 1 1 d . . . . .
H25 H 1.3418 0.6669 0.7146 0.064 Uiso 1 1 calc R U . . .
O19 O 0.3609(5) 0.2193(2) 0.6435(2) 0.1055(18) Uani 1 1 d . . . . .
C63 C 0.8735(6) 0.35334(16) 0.69675(15) 0.0456(13) Uani 1 1 d . . . . .
H63 H 0.9326 0.3338 0.7128 0.055 Uiso 1 1 calc R U . . .
C55 C 0.6251(5) 0.39331(18) 0.37540(17) 0.0463(12) Uani 1 1 d . . . . .
H55 H 0.6998 0.3980 0.3918 0.056 Uiso 1 1 calc R U . . .
C23 C 1.1113(7) 0.6618(2) 0.68321(17) 0.0633(18) Uani 1 1 d . . . . .
H23 H 1.1207 0.6903 0.7028 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6195(5) 0.35658(19) 0.33995(17) 0.0519(14) Uani 1 1 d . . . . .
H54 H 0.6899 0.3379 0.3315 0.062 Uiso 1 1 calc R U . . .
N5 N 0.2338(6) 0.2737(2) 0.6050(2) 0.0869(18) Uani 1 1 d . . . . .
C18 C 0.6771(5) 0.64477(19) 0.31788(17) 0.0497(12) Uani 1 1 d . . . . .
H18 H 0.6079 0.6637 0.3084 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5083(6) 0.34864(17) 0.31793(16) 0.0501(14) Uani 1 1 d . . . . .
H53 H 0.5008 0.3229 0.2951 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0007(7) 0.6513(2) 0.6640(2) 0.0726(19) Uani 1 1 d . . . . .
H22 H 0.9312 0.6713 0.6707 0.087 Uiso 1 1 calc R U . . .
C66 C 0.3039(6) 0.2620(3) 0.6409(3) 0.088(2) Uani 1 1 d . . . . .
H66 H 0.3135 0.2853 0.6657 0.105 Uiso 1 1 calc R U . . .
C67 C 0.1635(10) 0.3210(3) 0.6067(3) 0.114(3) Uani 1 1 d . . . . .
H67A H 0.0793 0.3140 0.6164 0.170 Uiso 1 1 calc R U . . .
H67B H 0.1631 0.3363 0.5754 0.170 Uiso 1 1 calc R U . . .
H67C H 0.2015 0.3438 0.6292 0.170 Uiso 1 1 calc R U . . .
C68 C 0.2093(10) 0.2411(3) 0.5638(3) 0.127(4) Uani 1 1 d . . . . .
H68A H 0.2770 0.2439 0.5414 0.190 Uiso 1 1 calc R U . . .
H68B H 0.1332 0.2516 0.5486 0.190 Uiso 1 1 calc R U . . .
H68C H 0.2017 0.2065 0.5743 0.190 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
Mn1 O6 2.152(2) . ?
Mn1 O12 2.199(2) 4_566 ?
Mn1 O3 2.142(2) . ?
Mn1 O2 2.191(2) . ?
Mn1 O5 2.201(2) . ?
Mn1 O16 2.207(2) 4_456 ?
Mn2 O16 2.288(2) 4_456 ?
Mn2 O15 2.256(3) 4_456 ?
Mn2 O8 2.096(2) . ?
Mn2 O7 2.064(3) . ?
Mn2 N4 2.237(3) . ?
Mn2 C45 2.607(4) 4_456 ?
Mn2 N3 2.259(3) . ?
Mn3 O12 2.289(2) 4_566 ?
Mn3 O4 2.091(2) . ?
Mn3 O11 2.290(3) 4_566 ?
Mn3 O1 2.086(3) . ?
Mn3 N1 2.243(3) . ?
Mn3 N2 2.265(3) . ?
Mn3 C14 2.625(4) 4_566 ?
S3 O14 1.437(4) . ?
S3 O13 1.422(4) . ?
S3 C39 1.767(4) . ?
S3 C38 1.771(4) . ?
S1 O9 1.448(4) . ?
S1 O10 1.443(4) . ?
S1 C8 1.767(4) . ?
S1 C7 1.765(4) . ?
S2 O18 1.443(4) . ?
S2 O17 1.429(4) . ?
S2 C64 1.776(4) . ?
S2 C65 1.760(4) . ?
O6 C9AA 1.258(4) . ?
O12 Mn1 2.199(2) 4_466 ?
O12 Mn3 2.289(2) 4_466 ?
O12 C14 1.280(4) . ?
O4 C32 1.268(4) . ?
O3 C32 1.254(4) . ?
O2 C58 1.249(4) . ?
O5 C15 1.270(5) . ?
O16 Mn1 2.207(2) 4_556 ?
O16 Mn2 2.288(2) 4_556 ?
O16 C45 1.283(4) . ?
O15 Mn2 2.257(3) 4_556 ?
O15 C45 1.258(4) . ?
O11 Mn3 2.290(3) 4_466 ?
O11 C14 1.246(4) . ?
O8 C9AA 1.242(4) . ?
O1 C58 1.276(5) . ?
O7 C15 1.249(5) . ?
N4 C57 1.352(4) . ?
N4 C46 1.319(4) . ?
N1 C31 1.328(5) . ?
N1 C30 1.318(5) . ?
C33 C32 1.495(4) . ?
C33 C35 1.381(5) . ?
C33 C34 1.399(5) . ?
C9AA C2 1.508(5) . ?
N2 C016 1.371(5) . ?
N2 C21 1.312(6) . ?
C2 C3 1.391(5) . ?
C2 C5 1.393(5) . ?
C45 Mn2 2.607(4) 4_556 ?
C45 C44 1.492(5) . ?
N3 C56 1.362(6) . ?
N3 C55 1.330(6) . ?
C41 H41 0.9500 . ?
C41 C39 1.382(6) . ?
C41 C42 1.379(5) . ?
C15 C16 1.491(5) . ?
C49 C48 1.397(6) . ?
C49 C57 1.419(5) . ?
C49 C50 1.422(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(5) . ?
C36 C38 1.360(6) . ?
C35 H35 0.9500 . ?
C59 C58 1.523(5) . ?
C59 C61 1.381(6) . ?
C59 C60 1.368(6) . ?
C34 H34 0.9500 . ?
C34 C37 1.402(5) . ?
C14 Mn3 2.625(4) 4_466 ?
C14 C13 1.499(5) . ?
C016 C31 1.425(6) . ?
C016 C24 1.410(5) . ?
C16 C19 1.414(6) . ?
C16 C17 1.395(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.371(6) . ?
C31 C27 1.414(5) . ?
C64 C62 1.365(6) . ?
C64 C63 1.372(7) . ?
C39 C40 1.412(6) . ?
C44 C42 1.388(5) . ?
C44 C43 1.395(5) . ?
C57 C56 1.441(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(6) . ?
C29 C28 1.387(7) . ?
C38 C37 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(5) . ?
C13 C12 1.387(5) . ?
C13 C11 1.397(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(6) . ?
C6 C5 1.396(5) . ?
C42 H42 0.9500 . ?
C8 C10 1.381(7) . ?
C8 C9 1.379(6) . ?
C40 H40 0.9500 . ?
C40 C43 1.367(5) . ?
C62 H62 0.9500 . ?
C62 C60 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C9 1.389(5) . ?
C7 C4 1.365(6) . ?
C47 H47 0.9500 . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(6) . ?
C27 C28 1.386(7) . ?
C27 C26 1.437(6) . ?
C30 H30 0.9500 . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C43 H43 0.9500 . ?
C37 H37 0.9500 . ?
C56 C52 1.403(5) . ?
C24 C25 1.440(7) . ?
C24 C23 1.382(8) . ?
C61 H61 0.9500 . ?
C61 C63 1.405(6) . ?
C60 H60 0.9500 . ?
C20 H20 0.9500 . ?
C20 C65 1.382(7) 2_664 ?
C50 H50 0.9500 . ?
C50 C51 1.329(7) . ?
C52 C51 1.437(7) . ?
C52 C53 1.411(7) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C65 C20 1.382(7) 2_665 ?
C65 C18 1.366(7) 2_665 ?
C26 H26 0.9500 . ?
C26 C25 1.395(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(7) . ?
C51 H51 0.9500 . ?
C25 H25 0.9500 . ?
O19 C66 1.304(9) . ?
C63 H63 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.411(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.357(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.384(8) . ?
N5 C66 1.314(9) . ?
N5 C67 1.483(10) . ?
N5 C68 1.486(8) . ?
C18 C65 1.366(7) 2_664 ?
C18 H18 0.9500 . ?
C53 H53 0.9500 . ?
C22 H22 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9801 . ?
C67 H67B 0.9801 . ?
C67 H67C 0.9801 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O6 Mn1 O12 87.19(9) . 4_566 ?
O6 Mn1 O2 89.62(9) . . ?
O6 Mn1 O5 89.63(9) . . ?
O6 Mn1 O16 92.80(9) . 4_456 ?
O12 Mn1 O5 87.27(9) 4_566 . ?
O12 Mn1 O16 178.71(9) 4_566 4_456 ?
O3 Mn1 O6 179.39(10) . . ?
O3 Mn1 O12 92.40(9) . 4_566 ?
O3 Mn1 O2 90.85(9) . . ?
O3 Mn1 O5 89.90(9) . . ?
O3 Mn1 O16 87.62(9) . 4_456 ?
O2 Mn1 O12 91.51(9) . 4_566 ?
O2 Mn1 O5 178.60(9) . . ?
O2 Mn1 O16 87.20(9) . 4_456 ?
O5 Mn1 O16 94.02(9) . 4_456 ?
O16 Mn2 C45 29.49(9) 4_456 4_456 ?
O15 Mn2 O16 58.15(9) 4_456 4_456 ?
O15 Mn2 C45 28.84(10) 4_456 4_456 ?
O15 Mn2 N3 91.87(11) 4_456 . ?
O8 Mn2 O16 106.17(10) . 4_456 ?
O8 Mn2 O15 95.09(10) . 4_456 ?
O8 Mn2 N4 91.16(11) . . ?
O8 Mn2 C45 104.40(11) . 4_456 ?
O8 Mn2 N3 164.89(12) . . ?
O7 Mn2 O16 91.02(10) . 4_456 ?
O7 Mn2 O15 149.12(11) . 4_456 ?
O7 Mn2 O8 91.84(12) . . ?
O7 Mn2 N4 111.68(11) . . ?
O7 Mn2 C45 120.46(12) . 4_456 ?
O7 Mn2 N3 89.01(13) . . ?
N4 Mn2 O16 151.18(10) . 4_456 ?
N4 Mn2 O15 98.25(10) . 4_456 ?
N4 Mn2 C45 124.47(11) . 4_456 ?
N4 Mn2 N3 74.56(12) . . ?
N3 Mn2 O16 88.90(11) . 4_456 ?
N3 Mn2 C45 88.08(11) . 4_456 ?
O12 Mn3 O11 57.45(9) 4_566 4_566 ?
O12 Mn3 C14 29.20(10) 4_566 4_566 ?
O4 Mn3 O12 103.69(10) . 4_566 ?
O4 Mn3 O11 91.69(10) . 4_566 ?
O4 Mn3 N1 91.16(11) . . ?
O4 Mn3 N2 164.60(12) . . ?
O4 Mn3 C14 100.21(10) . 4_566 ?
O11 Mn3 C14 28.34(10) 4_566 4_566 ?
O1 Mn3 O12 98.07(10) . 4_566 ?
O1 Mn3 O4 92.68(11) . . ?
O1 Mn3 O11 155.44(11) . 4_566 ?
O1 Mn3 N1 112.74(11) . . ?
O1 Mn3 N2 93.70(12) . . ?
O1 Mn3 C14 127.26(11) . 4_566 ?
N1 Mn3 O12 145.15(10) . 4_566 ?
N1 Mn3 O11 91.30(10) . 4_566 ?
N1 Mn3 N2 73.45(12) . . ?
N1 Mn3 C14 117.81(11) . 4_566 ?
N2 Mn3 O12 89.27(11) . 4_566 ?
N2 Mn3 O11 88.31(12) . 4_566 ?
N2 Mn3 C14 86.99(12) . 4_566 ?
O14 S3 C39 108.0(2) . . ?
O14 S3 C38 109.0(2) . . ?
O13 S3 O14 119.4(3) . . ?
O13 S3 C39 107.9(2) . . ?
O13 S3 C38 108.4(2) . . ?
C39 S3 C38 102.91(17) . . ?
O9 S1 C8 107.9(2) . . ?
O9 S1 C7 108.3(2) . . ?
O10 S1 O9 120.8(2) . . ?
O10 S1 C8 107.5(2) . . ?
O10 S1 C7 107.9(2) . . ?
C7 S1 C8 103.14(17) . . ?
O18 S2 C64 108.2(2) . . ?
O18 S2 C65 109.7(2) . . ?
O17 S2 O18 119.5(2) . . ?
O17 S2 C64 109.4(2) . . ?
O17 S2 C65 108.5(2) . . ?
C65 S2 C64 99.76(18) . . ?
C9AA O6 Mn1 148.8(2) . . ?
Mn1 O12 Mn3 106.23(9) 4_466 4_466 ?
C14 O12 Mn1 132.3(2) . 4_466 ?
C14 O12 Mn3 90.1(2) . 4_466 ?
C32 O4 Mn3 124.4(2) . . ?
C32 O3 Mn1 147.5(2) . . ?
C58 O2 Mn1 132.5(2) . . ?
C15 O5 Mn1 125.3(2) . . ?
Mn1 O16 Mn2 106.64(9) 4_556 4_556 ?
C45 O16 Mn1 132.4(2) . 4_556 ?
C45 O16 Mn2 89.2(2) . 4_556 ?
C45 O15 Mn2 91.2(2) . 4_556 ?
C14 O11 Mn3 90.9(2) . 4_466 ?
C9AA O8 Mn2 123.5(2) . . ?
C58 O1 Mn3 133.2(2) . . ?
C15 O7 Mn2 143.2(3) . . ?
C57 N4 Mn2 114.9(2) . . ?
C46 N4 Mn2 125.4(2) . . ?
C46 N4 C57 119.5(3) . . ?
C31 N1 Mn3 115.9(3) . . ?
C30 N1 Mn3 124.5(3) . . ?
C30 N1 C31 119.3(3) . . ?
C35 C33 C32 120.2(3) . . ?
C35 C33 C34 120.3(3) . . ?
C34 C33 C32 119.5(3) . . ?
O6 C9AA C2 116.9(3) . . ?
O8 C9AA O6 125.7(3) . . ?
O8 C9AA C2 117.4(3) . . ?
C016 N2 Mn3 114.5(3) . . ?
C21 N2 Mn3 127.7(3) . . ?
C21 N2 C016 117.7(4) . . ?
C3 C2 C9AA 119.1(3) . . ?
C3 C2 C5 120.3(3) . . ?
C5 C2 C9AA 120.6(3) . . ?
O16 C45 Mn2 61.34(18) . 4_556 ?
O16 C45 C44 119.8(3) . . ?
O15 C45 Mn2 59.92(19) . 4_556 ?
O15 C45 O16 120.7(3) . . ?
O15 C45 C44 119.5(3) . . ?
C44 C45 Mn2 170.5(2) . 4_556 ?
O4 C32 C33 116.8(3) . . ?
O3 C32 O4 125.3(3) . . ?
O3 C32 C33 117.9(3) . . ?
C56 N3 Mn2 114.1(2) . . ?
C55 N3 Mn2 126.4(3) . . ?
C55 N3 C56 119.5(4) . . ?
C39 C41 H41 120.4 . . ?
C39 C41 C42 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
O5 C15 C16 119.8(3) . . ?
O7 C15 O5 125.4(3) . . ?
O7 C15 C16 114.8(3) . . ?
C48 C49 C57 116.2(4) . . ?
C48 C49 C50 125.4(4) . . ?
C57 C49 C50 118.4(4) . . ?
C35 C36 H36 120.3 . . ?
C38 C36 H36 120.3 . . ?
C38 C36 C35 119.3(4) . . ?
C33 C35 C36 120.2(4) . . ?
C33 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C61 C59 C58 119.3(4) . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 C61 120.0(4) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C37 119.5(3) . . ?
C37 C34 H34 120.2 . . ?
O12 C14 Mn3 60.70(17) . 4_466 ?
O12 C14 C13 119.0(3) . . ?
O11 C14 Mn3 60.74(19) . 4_466 ?
O11 C14 O12 121.2(3) . . ?
O11 C14 C13 119.8(3) . . ?
C13 C14 Mn3 173.4(2) . 4_466 ?
N2 C016 C31 117.2(3) . . ?
N2 C016 C24 120.8(4) . . ?
C24 C016 C31 121.8(4) . . ?
C19 C16 C15 122.2(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C19 118.8(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 C49 121.3(4) . . ?
C47 C48 H48 119.3 . . ?
O2 C58 O1 126.6(3) . . ?
O2 C58 C59 118.6(3) . . ?
O1 C58 C59 114.8(3) . . ?
N1 C31 C016 118.9(3) . . ?
N1 C31 C27 122.3(4) . . ?
C27 C31 C016 118.7(4) . . ?
C62 C64 S2 118.4(4) . . ?
C62 C64 C63 122.1(4) . . ?
C63 C64 S2 119.3(4) . . ?
C41 C39 S3 120.2(3) . . ?
C41 C39 C40 121.1(3) . . ?
C40 C39 S3 118.7(3) . . ?
C42 C44 C45 120.1(3) . . ?
C42 C44 C43 120.8(3) . . ?
C43 C44 C45 119.1(3) . . ?
N4 C57 C49 122.5(4) . . ?
N4 C57 C56 118.4(3) . . ?
C49 C57 C56 119.1(3) . . ?
N4 C46 H46 118.9 . . ?
N4 C46 C47 122.2(4) . . ?
C47 C46 H46 118.9 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(4) . . ?
C36 C38 S3 119.9(3) . . ?
C36 C38 C37 122.2(3) . . ?
C37 C38 S3 117.9(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 C11 120.7(4) . . ?
C11 C13 C14 119.0(4) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(4) . . ?
C41 C42 C44 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C44 C42 H42 120.0 . . ?
C10 C8 S1 118.1(3) . . ?
C10 C8 C9 122.0(4) . . ?
C9 C8 S1 119.8(4) . . ?
C39 C40 H40 120.5 . . ?
C43 C40 C39 119.0(4) . . ?
C43 C40 H40 120.5 . . ?
C64 C62 H62 120.6 . . ?
C64 C62 C60 118.8(4) . . ?
C60 C62 H62 120.6 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C9 119.5(4) . . ?
C9 C12 H12 120.3 . . ?
C6 C7 S1 118.0(3) . . ?
C4 C7 S1 119.9(3) . . ?
C4 C7 C6 122.1(3) . . ?
C48 C47 C46 118.3(4) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C2 C5 C6 120.6(4) . . ?
C2 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C3 C4 H4 120.3 . . ?
C7 C4 C3 119.4(4) . . ?
C7 C4 H4 120.3 . . ?
C13 C11 H11 120.2 . . ?
C13 C11 C10 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C16 C19 H19 120.5 . . ?
C20 C19 C16 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C31 C27 C26 120.7(4) . . ?
C28 C27 C31 117.9(4) . . ?
C28 C27 C26 121.3(4) . . ?
N1 C30 C29 122.6(4) . . ?
N1 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C8 C10 C11 118.6(4) . . ?
C8 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C44 C43 H43 120.1 . . ?
C40 C43 C44 119.8(4) . . ?
C40 C43 H43 120.1 . . ?
C34 C37 H37 120.8 . . ?
C38 C37 C34 118.5(4) . . ?
C38 C37 H37 120.7 . . ?
N3 C56 C57 118.0(3) . . ?
N3 C56 C52 122.0(4) . . ?
C52 C56 C57 120.0(4) . . ?
C016 C24 C25 117.9(5) . . ?
C23 C24 C016 118.9(4) . . ?
C23 C24 C25 123.1(4) . . ?
C59 C61 H61 120.1 . . ?
C59 C61 C63 119.9(5) . . ?
C63 C61 H61 120.0 . . ?
C59 C60 C62 120.7(4) . . ?
C59 C60 H60 119.7 . . ?
C62 C60 H60 119.7 . . ?
C19 C20 H20 120.0 . . ?
C65 C20 C19 120.0(4) 2_664 . ?
C65 C20 H20 120.0 2_664 . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 122.9(4) . . ?
C51 C50 H50 118.5 . . ?
C56 C52 C51 119.0(5) . . ?
C56 C52 C53 117.5(5) . . ?
C53 C52 C51 123.5(4) . . ?
C8 C9 C12 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C12 C9 H9 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C20 C65 S2 120.6(4) 2_665 . ?
C18 C65 S2 118.4(4) 2_665 . ?
C18 C65 C20 120.9(4) 2_665 2_665 ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
N2 C21 H21 117.7 . . ?
N2 C21 C22 124.5(5) . . ?
C22 C21 H21 117.7 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.7 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.1 . . ?
C64 C63 C61 118.4(4) . . ?
C64 C63 H63 120.8 . . ?
C61 C63 H63 120.8 . . ?
N3 C55 H55 118.7 . . ?
N3 C55 C54 122.5(5) . . ?
C54 C55 H55 118.7 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.1 . . ?
C55 C54 H54 121.1 . . ?
C53 C54 C55 117.9(4) . . ?
C53 C54 H54 121.0 . . ?
C66 N5 C67 119.0(7) . . ?
C66 N5 C68 125.1(8) . . ?
C68 N5 C67 115.7(7) . . ?
C17 C18 H18 120.0 . . ?
C65 C18 C17 120.0(5) 2_664 . ?
C65 C18 H18 120.0 2_664 . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(6) . . ?
C23 C22 H22 121.0 . . ?
O19 C66 N5 122.3(8) . . ?
O19 C66 H66 118.9 . . ?
N5 C66 H66 118.8 . . ?
N5 C67 H67A 109.4 . . ?
N5 C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 H68A 109.4 . . ?
N5 C68 H68B 109.4 . . ?
N5 C68 H68C 109.6 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
Mn1 O6 C9AA O8 -3.9(7) . . . . ?
Mn1 O6 C9AA C2 174.3(3) . . . . ?
Mn1 O12 C14 Mn3 -112.3(3) 4_466 . . 4_466 ?
Mn1 O12 C14 O11 -106.3(4) 4_466 . . . ?
Mn1 O12 C14 C13 75.2(4) 4_466 . . . ?
Mn1 O3 C32 O4 2.6(7) . . . . ?
Mn1 O3 C32 C33 -175.3(3) . . . . ?
Mn1 O2 C58 O1 29.4(5) . . . . ?
Mn1 O2 C58 C59 -151.2(2) . . . . ?
Mn1 O5 C15 O7 -28.1(5) . . . . ?
Mn1 O5 C15 C16 151.7(2) . . . . ?
Mn1 O16 C45 Mn2 112.0(3) 4_556 . . 4_556 ?
Mn1 O16 C45 O15 103.4(4) 4_556 . . . ?
Mn1 O16 C45 C44 -78.8(4) 4_556 . . . ?
Mn2 O16 C45 O15 -8.6(3) 4_556 . . . ?
Mn2 O16 C45 C44 169.2(3) 4_556 . . . ?
Mn2 O15 C45 O16 8.7(3) 4_556 . . . ?
Mn2 O15 C45 C44 -169.1(3) 4_556 . . . ?
Mn2 O8 C9AA O6 -5.1(5) . . . . ?
Mn2 O8 C9AA C2 176.7(2) . . . . ?
Mn2 O7 C15 O5 19.7(7) . . . . ?
Mn2 O7 C15 C16 -160.2(3) . . . . ?
Mn2 N4 C57 C49 177.2(3) . . . . ?
Mn2 N4 C57 C56 -2.2(4) . . . . ?
Mn2 N4 C46 C47 -177.4(3) . . . . ?
Mn2 N3 C56 C57 1.3(4) . . . . ?
Mn2 N3 C56 C52 -178.0(3) . . . . ?
Mn2 N3 C55 C54 179.2(4) . . . . ?
Mn3 O12 C14 O11 6.0(3) 4_466 . . . ?
Mn3 O12 C14 C13 -172.5(3) 4_466 . . . ?
Mn3 O4 C32 O3 5.7(5) . . . . ?
Mn3 O4 C32 C33 -176.4(2) . . . . ?
Mn3 O11 C14 O12 -6.0(3) 4_466 . . . ?
Mn3 O11 C14 C13 172.5(3) 4_466 . . . ?
Mn3 O1 C58 O2 -9.6(6) . . . . ?
Mn3 O1 C58 C59 171.0(2) . . . . ?
Mn3 N1 C31 C016 3.0(4) . . . . ?
Mn3 N1 C31 C27 -176.4(3) . . . . ?
Mn3 N1 C30 C29 173.8(3) . . . . ?
Mn3 N2 C016 C31 -1.3(4) . . . . ?
Mn3 N2 C016 C24 174.1(3) . . . . ?
Mn3 N2 C21 C22 -173.5(4) . . . . ?
S3 C39 C40 C43 178.6(3) . . . . ?
S3 C38 C37 C34 179.3(3) . . . . ?
S1 C8 C10 C11 178.8(3) . . . . ?
S1 C8 C9 C12 179.5(3) . . . . ?
S1 C7 C4 C3 -180.0(3) . . . . ?
S2 C64 C62 C60 174.4(3) . . . . ?
S2 C64 C63 C61 -172.7(3) . . . . ?
O6 C9AA C2 C3 -177.5(3) . . . . ?
O6 C9AA C2 C5 1.2(5) . . . . ?
O12 C14 C13 C12 9.8(5) . . . . ?
O12 C14 C13 C11 -170.7(3) . . . . ?
O5 C15 C16 C19 27.8(5) . . . . ?
O5 C15 C16 C17 -156.1(4) . . . . ?
O16 C45 C44 C42 -5.6(5) . . . . ?
O16 C45 C44 C43 174.6(3) . . . . ?
O15 C45 C44 C42 172.2(3) . . . . ?
O15 C45 C44 C43 -7.6(5) . . . . ?
O11 C14 C13 C12 -168.7(3) . . . . ?
O11 C14 C13 C11 10.8(5) . . . . ?
O8 C9AA C2 C3 0.9(5) . . . . ?
O8 C9AA C2 C5 179.6(3) . . . . ?
O7 C15 C16 C19 -152.3(4) . . . . ?
O7 C15 C16 C17 23.8(5) . . . . ?
N4 C57 C56 N3 0.7(5) . . . . ?
N4 C57 C56 C52 179.9(3) . . . . ?
N4 C46 C47 C48 2.8(6) . . . . ?
N1 C31 C27 C28 2.3(6) . . . . ?
N1 C31 C27 C26 179.2(3) . . . . ?
O9 S1 C8 C10 34.6(4) . . . . ?
O9 S1 C8 C9 -142.5(3) . . . . ?
O9 S1 C7 C6 -30.5(4) . . . . ?
O9 S1 C7 C4 148.5(3) . . . . ?
C33 C34 C37 C38 0.5(5) . . . . ?
O14 S3 C39 C41 9.3(4) . . . . ?
O14 S3 C39 C40 -170.2(3) . . . . ?
O14 S3 C38 C36 -18.8(4) . . . . ?
O14 S3 C38 C37 161.3(3) . . . . ?
O13 S3 C39 C41 139.7(3) . . . . ?
O13 S3 C39 C40 -39.9(4) . . . . ?
O13 S3 C38 C36 -150.2(3) . . . . ?
O13 S3 C38 C37 29.9(4) . . . . ?
C9AA C2 C3 C4 178.9(3) . . . . ?
C9AA C2 C5 C6 -178.8(3) . . . . ?
O10 S1 C8 C10 166.3(3) . . . . ?
O10 S1 C8 C9 -10.8(4) . . . . ?
O10 S1 C7 C6 -162.8(3) . . . . ?
O10 S1 C7 C4 16.2(4) . . . . ?
N2 C016 C31 N1 -1.1(5) . . . . ?
N2 C016 C31 C27 178.3(3) . . . . ?
N2 C016 C24 C25 -178.6(4) . . . . ?
N2 C016 C24 C23 0.0(6) . . . . ?
N2 C21 C22 C23 0.0(10) . . . . ?
C2 C3 C4 C7 0.4(6) . . . . ?
O18 S2 C64 C62 23.0(4) . . . . ?
O18 S2 C64 C63 -161.6(4) . . . . ?
O18 S2 C65 C20 -15.8(4) . . . 2_665 ?
O18 S2 C65 C18 167.2(4) . . . 2_665 ?
C45 C44 C42 C41 -177.9(3) . . . . ?
C45 C44 C43 C40 178.6(3) . . . . ?
C32 C33 C35 C36 -178.8(3) . . . . ?
C32 C33 C34 C37 178.0(3) . . . . ?
N3 C56 C52 C51 178.4(4) . . . . ?
N3 C56 C52 C53 0.2(6) . . . . ?
N3 C55 C54 C53 -3.0(8) . . . . ?
C41 C39 C40 C43 -0.9(6) . . . . ?
C15 C16 C19 C20 174.9(3) . . . . ?
C15 C16 C17 C18 -178.7(4) . . . . ?
C49 C48 C47 C46 -2.3(6) . . . . ?
C49 C57 C56 N3 -178.8(3) . . . . ?
C49 C57 C56 C52 0.5(5) . . . . ?
C49 C50 C51 C52 -1.8(7) . . . . ?
C36 C38 C37 C34 -0.6(6) . . . . ?
C35 C33 C32 O4 0.5(5) . . . . ?
C35 C33 C32 O3 178.6(3) . . . . ?
C35 C33 C34 C37 0.3(5) . . . . ?
C35 C36 C38 S3 179.9(3) . . . . ?
C35 C36 C38 C37 -0.2(6) . . . . ?
C59 C61 C63 C64 -2.1(7) . . . . ?
C34 C33 C32 O4 -177.2(3) . . . . ?
C34 C33 C32 O3 0.8(5) . . . . ?
C34 C33 C35 C36 -1.0(5) . . . . ?
C14 C13 C12 C9 178.1(3) . . . . ?
C14 C13 C11 C10 -179.7(3) . . . . ?
O17 S2 C64 C62 154.6(3) . . . . ?
O17 S2 C64 C63 -29.9(4) . . . . ?
O17 S2 C65 C20 -148.0(3) . . . 2_665 ?
O17 S2 C65 C18 35.1(4) . . . 2_665 ?
C016 N2 C21 C22 2.0(8) . . . . ?
C016 C31 C27 C28 -177.1(3) . . . . ?
C016 C31 C27 C26 -0.2(5) . . . . ?
C016 C24 C25 C26 1.1(6) . . . . ?
C016 C24 C23 C22 2.1(8) . . . . ?
C16 C19 C20 C65 1.3(6) . . . 2_664 ?
C16 C17 C18 C65 6.2(8) . . . 2_664 ?
C48 C49 C57 N4 -1.4(5) . . . . ?
C48 C49 C57 C56 178.0(3) . . . . ?
C48 C49 C50 C51 -177.2(4) . . . . ?
C58 C59 C61 C63 -179.5(4) . . . . ?
C58 C59 C60 C62 -178.8(3) . . . . ?
C31 N1 C30 C29 0.9(6) . . . . ?
C31 C016 C24 C25 -3.4(6) . . . . ?
C31 C016 C24 C23 175.1(4) . . . . ?
C31 C27 C28 C29 0.4(6) . . . . ?
C31 C27 C26 C25 -2.0(6) . . . . ?
C64 S2 C65 C20 97.6(4) . . . 2_665 ?
C64 S2 C65 C18 -79.3(4) . . . 2_665 ?
C64 C62 C60 C59 -1.3(6) . . . . ?
C39 S3 C38 C36 95.6(3) . . . . ?
C39 S3 C38 C37 -84.2(3) . . . . ?
C39 C41 C42 C44 -2.1(5) . . . . ?
C39 C40 C43 C44 0.7(6) . . . . ?
C57 N4 C46 C47 -2.6(5) . . . . ?
C57 C49 C48 C47 1.6(6) . . . . ?
C57 C49 C50 C51 1.4(6) . . . . ?
C57 C56 C52 C51 -0.8(6) . . . . ?
C57 C56 C52 C53 -179.1(4) . . . . ?
C46 N4 C57 C49 1.9(5) . . . . ?
C46 N4 C57 C56 -177.5(3) . . . . ?
C38 S3 C39 C41 -105.8(3) . . . . ?
C38 S3 C39 C40 74.6(4) . . . . ?
C38 C36 C35 C33 1.0(6) . . . . ?
C3 C2 C5 C6 -0.1(5) . . . . ?
C13 C12 C9 C8 0.3(5) . . . . ?
C13 C11 C10 C8 2.9(6) . . . . ?
C6 C7 C4 C3 -1.0(6) . . . . ?
C42 C41 C39 S3 -178.0(3) . . . . ?
C42 C41 C39 C40 1.6(6) . . . . ?
C42 C44 C43 C40 -1.3(6) . . . . ?
C8 S1 C7 C6 83.7(3) . . . . ?
C8 S1 C7 C4 -97.3(3) . . . . ?
C62 C64 C63 C61 2.6(7) . . . . ?
C12 C13 C11 C10 -0.2(6) . . . . ?
C7 S1 C8 C10 -79.8(4) . . . . ?
C7 S1 C8 C9 103.1(3) . . . . ?
C7 C6 C5 C2 -0.6(5) . . . . ?
C5 C2 C3 C4 0.2(5) . . . . ?
C5 C6 C7 S1 -179.9(3) . . . . ?
C5 C6 C7 C4 1.1(6) . . . . ?
C11 C13 C12 C9 -1.4(5) . . . . ?
C19 C16 C17 C18 -2.5(7) . . . . ?
C27 C26 C25 C24 1.6(6) . . . . ?
C30 N1 C31 C016 176.5(3) . . . . ?
C30 N1 C31 C27 -2.9(5) . . . . ?
C30 C29 C28 C27 -2.2(6) . . . . ?
C10 C8 C9 C12 2.5(6) . . . . ?
C28 C29 C30 N1 1.7(6) . . . . ?
C28 C27 C26 C25 174.8(4) . . . . ?
C43 C44 C42 C41 1.9(5) . . . . ?
C56 N3 C55 C54 1.1(7) . . . . ?
C56 C52 C51 C50 1.4(7) . . . . ?
C56 C52 C53 C54 -2.1(7) . . . . ?
C24 C016 C31 N1 -176.5(3) . . . . ?
C24 C016 C31 C27 2.9(6) . . . . ?
C24 C23 C22 C21 -2.1(9) . . . . ?
C61 C59 C58 O2 160.8(4) . . . . ?
C61 C59 C58 O1 -19.8(5) . . . . ?
C61 C59 C60 C62 1.8(6) . . . . ?
C60 C59 C58 O2 -18.7(5) . . . . ?
C60 C59 C58 O1 160.8(4) . . . . ?
C60 C59 C61 C63 -0.1(6) . . . . ?
C50 C49 C48 C47 -179.8(4) . . . . ?
C50 C49 C57 N4 179.9(3) . . . . ?
C50 C49 C57 C56 -0.7(5) . . . . ?
C9 C8 C10 C11 -4.1(6) . . . . ?
C17 C16 C19 C20 -1.2(6) . . . . ?
C65 S2 C64 C62 -91.6(4) . . . . ?
C65 S2 C64 C63 83.9(4) . . . . ?
C26 C27 C28 C29 -176.6(4) . . . . ?
C21 N2 C016 C31 -177.4(4) . . . . ?
C21 N2 C016 C24 -2.0(6) . . . . ?
C51 C52 C53 C54 179.7(5) . . . . ?
C25 C24 C23 C22 -179.4(5) . . . . ?
C63 C64 C62 C60 -0.9(6) . . . . ?
C55 N3 C56 C57 179.5(4) . . . . ?
C55 N3 C56 C52 0.3(6) . . . . ?
C55 C54 C53 C52 3.4(8) . . . . ?
C23 C24 C25 C26 -177.4(4) . . . . ?
C53 C52 C51 C50 179.6(4) . . . . ?
C67 N5 C66 O19 174.6(7) . . . . ?
C68 N5 C66 O19 0.4(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.656 -0.000 0.359 654.3 182.8 '4 4DMF'
2 -0.032 0.250 0.494 11.6 0.0 ?
3 0.032 0.750 0.006 11.6 0.0 ?
4 0.468 0.250 0.506 11.6 0.0 ?
5 0.532 0.750 0.994 11.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(14)
2 0.501(14)

####################################################################### 
# 
# 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_Solid4
_database_code_depnum_ccdc_archive 'CCDC 1862664'
loop_
_audit_author_name
_audit_author_address
Balendra
;IIt Delhi
India
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H78 Mn5 N8 O32 S4, 4(C4 H9 N O)'
_chemical_formula_sum            'C100 H114 Mn5 N12 O36 S4'
_chemical_formula_weight         2462.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.21(3)
_cell_length_b                   13.51(3)
_cell_length_c                   19.12(5)
_cell_angle_alpha                84.16(5)
_cell_angle_beta                 80.11(6)
_cell_angle_gamma                82.17(5)
_cell_volume                     2817(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    99.97
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            LightYellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      1.450
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1275.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.939
_exptl_transmission_factor_min   0.844
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14520
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.085
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5989
_reflns_number_total             8288
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-N2
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C32(H32), C12(H12), C26(H26), C16(H16), C31(H31),
 C18(H18), C10(H10), C7(H7), C9(H9), C13(H13), C24(H24), C6(H6), C3(H3),
 C23(H23), C25(H25), C4(H4)
4.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C46(H46A,
 H46B,H46C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn3 Mn 1.0000 0.5000 0.0000 0.0181(4) Uani 1 2 d S . P . .
Mn2 Mn 0.86095(8) 0.44187(9) 0.18853(5) 0.0217(3) Uani 1 1 d . . . . .
Mn1 Mn 0.38813(9) 0.69415(9) 0.81848(6) 0.0234(4) Uani 1 1 d . . . . .
S2 S 1.35730(15) -0.10515(15) 0.08233(11) 0.0283(5) Uani 1 1 d . . . . .
S1 S 0.2557(2) 0.85878(19) 0.37880(11) 0.0437(6) Uani 1 1 d . . . . .
O14 O 0.8131(4) 0.4754(4) 0.0100(2) 0.0212(11) Uani 1 1 d . . . . .
O8 O 1.0131(4) 0.3287(4) 0.1669(3) 0.0245(12) Uani 1 1 d . . . . .
O13 O 0.7600(4) 0.3841(4) 0.1140(2) 0.0218(11) Uani 1 1 d . . . . .
O7 O 1.0476(4) 0.3521(4) 0.0477(3) 0.0229(12) Uani 1 1 d . . . . .
O15 O 0.2938(5) 0.8360(4) 0.8575(3) 0.0336(14) Uani 1 1 d . . . . .
O11 O 0.9533(4) -0.4405(4) 0.1054(2) 0.0225(11) Uani 1 1 d . . . . .
O12 O 0.9763(4) -0.4477(4) 0.2188(3) 0.0295(13) Uani 1 1 d . . . . .
O16 O 0.5705(4) 0.7301(4) 0.7837(3) 0.0317(14) Uani 1 1 d . . . . .
O5 O 0.7020(4) 0.5438(4) 0.2130(3) 0.0319(13) Uani 1 1 d . . . . .
O10 O 1.4077(4) -0.1102(4) 0.0083(3) 0.0334(14) Uani 1 1 d . . . . .
O2 O 0.1853(4) 0.6409(5) 0.7123(3) 0.0365(14) Uani 1 1 d . . . . .
O9 O 1.4352(4) -0.1224(4) 0.1365(3) 0.0358(14) Uani 1 1 d . . . . .
O1 O 0.3189(5) 0.7470(5) 0.7232(3) 0.0414(15) Uani 1 1 d . . . . .
N5 N 0.5578(5) 0.3409(5) 0.0697(3) 0.0218(14) Uani 1 1 d . . . . .
N1 N 0.5271(5) 0.3948(5) -0.0731(3) 0.0242(14) Uani 1 1 d . . . . .
N6 N 0.2116(5) 0.9978(5) 0.8522(3) 0.0312(16) Uani 1 1 d . . . . .
O3 O 0.1366(5) 0.8559(6) 0.3607(3) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.3116(7) 0.9506(5) 0.3645(3) 0.059(2) Uani 1 1 d . . . . .
C30 C 0.6361(5) 0.3954(5) 0.0232(4) 0.0226(16) Uani 1 1 d . . . . .
C15 C 1.1316(6) 0.1994(5) 0.1025(4) 0.0221(17) Uani 1 1 d . . . . .
C17 C 1.1727(6) 0.1468(6) 0.1618(4) 0.0264(17) Uani 1 1 d . . . . .
H17 H 1.1521 0.1750 0.2065 0.032 Uiso 1 1 calc R U . . .
C28 C 0.9986(6) -0.4095(6) 0.1549(4) 0.0240(17) Uani 1 1 d . . . . .
C19 C 1.2287(6) 0.0638(6) 0.0320(4) 0.0286(19) Uani 1 1 d . . . . .
H19 H 1.2473 0.0346 -0.0123 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7451(5) 0.4208(5) 0.0519(4) 0.0194(16) Uani 1 1 d . . . . .
C27 C 1.0796(6) -0.3268(6) 0.1388(4) 0.0249(17) Uani 1 1 d . . . . .
C11 C 0.2514(6) 0.7485(6) 0.6114(4) 0.0287(18) Uani 1 1 d . . . . .
C20 C 1.2710(6) 0.0133(6) 0.0905(4) 0.0253(18) Uani 1 1 d . . . . .
C8 C 0.2506(7) 0.8189(7) 0.4717(4) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.6209(5) 0.4205(5) -0.0455(4) 0.0220(16) Uani 1 1 d . . . . .
H32 H 0.6785 0.4578 -0.0755 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3060(7) 0.9252(6) 0.8397(4) 0.0289(18) Uani 1 1 d . . . . .
C2 C 0.5098(6) 0.6086(6) 0.2685(4) 0.0265(18) Uani 1 1 d . . . . .
C12 C 0.3331(7) 0.8133(7) 0.5793(4) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.3887 0.8334 0.6059 0.043 Uiso 1 1 calc R U . . .
C26 C 1.0959(6) -0.2777(6) 0.0700(4) 0.0267(17) Uani 1 1 d . . . . .
H26 H 1.0501 -0.2917 0.0355 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1608(6) 0.1549(6) 0.0363(4) 0.0247(17) Uani 1 1 d . . . . .
H16 H 1.1327 0.1889 -0.0049 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4666(5) 0.3149(5) 0.0423(4) 0.0216(16) Uani 1 1 d . . . . .
H31 H 0.4102 0.2761 0.0719 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4494(6) 0.3424(6) -0.0293(4) 0.0233(16) Uani 1 1 d . . . . .
C18 C 1.2431(6) 0.0540(6) 0.1573(4) 0.0241(18) Uani 1 1 d . . . . .
H18 H 1.2715 0.0189 0.1981 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5936(6) 0.5267(6) 0.2335(4) 0.0223(17) Uani 1 1 d . . . . .
C10 C 0.1679(7) 0.7213(7) 0.5742(4) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.1103 0.6782 0.5973 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3912(6) 0.5931(6) 0.3031(4) 0.0303(19) Uani 1 1 d . . . . .
H7 H 0.3638 0.5295 0.3034 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1667(6) 0.7556(7) 0.5040(4) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.1094 0.7363 0.4783 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2509(7) 0.7081(7) 0.6888(4) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.3352(7) 0.8501(7) 0.5076(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.3918 0.8942 0.4847 0.047 Uiso 1 1 calc R U . . .
C24 C 1.2263(7) -0.2363(6) 0.1726(4) 0.0306(19) Uani 1 1 d . . . . .
H24 H 1.2707 -0.2216 0.2076 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3140(7) 0.6697(7) 0.3367(4) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.2337 0.6591 0.3589 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5473(7) 0.7033(6) 0.2696(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.6264 0.7155 0.2460 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1792(6) -0.2087(6) 0.0529(4) 0.0271(18) Uani 1 1 d . . . . .
H23 H 1.1914 -0.1750 0.0066 0.033 Uiso 1 1 calc R U . . .
C25 C 1.1433(7) -0.3039(6) 0.1892(4) 0.0296(19) Uani 1 1 d . . . . .
H25 H 1.1295 -0.3355 0.2361 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2450(6) -0.1896(6) 0.1046(5) 0.0278(18) Uani 1 1 d . . . . .
C5 C 0.3550(8) 0.7610(7) 0.3373(4) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.3459(6) 0.3085(7) -0.0579(4) 0.031(2) Uani 1 1 d . . . . .
H34A H 0.3443 0.3383 -0.1067 0.046 Uiso 1 1 calc R U . . .
H34B H 0.2685 0.3298 -0.0278 0.046 Uiso 1 1 calc R U . . .
H34C H 0.3575 0.2352 -0.0578 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4723(7) 0.7792(7) 0.3041(4) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.4996 0.8425 0.3052 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7320(8) 0.5808(7) 0.8020(5) 0.039(2) Uani 1 1 d . . . . .
H37A H 0.7950 0.5230 0.7970 0.059 Uiso 1 1 calc R U . . .
H37B H 0.6512 0.5578 0.8091 0.059 Uiso 1 1 calc R U . . .
H37C H 0.7398 0.6159 0.8431 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4284(8) 0.9571(8) 0.8041(6) 0.056(3) Uani 1 1 d . . . . .
H40A H 0.4904 0.8984 0.8018 0.083 Uiso 1 1 calc R U . . .
H40B H 0.4517 1.0065 0.8318 0.083 Uiso 1 1 calc R U . . .
H40C H 0.4220 0.9869 0.7558 0.083 Uiso 1 1 calc R U . . .
C42 C 0.0905(7) 0.9717(7) 0.8822(5) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.0920 0.8986 0.8865 0.067 Uiso 1 1 calc R U . . .
H42B H 0.0323 1.0017 0.8509 0.067 Uiso 1 1 calc R U . . .
H42C H 0.0656 0.9971 0.9294 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2218(8) 1.1043(7) 0.8330(5) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.2958 1.1214 0.8473 0.062 Uiso 1 1 calc R U . . .
H41B H 0.1503 1.1445 0.8574 0.062 Uiso 1 1 calc R U . . .
H41C H 0.2261 1.1183 0.7814 0.062 Uiso 1 1 calc R U . . .
O18 O 0.3144(8) 0.0615(9) 0.6616(5) 0.098(3) Uani 1 1 d . . . . .
N2 N 0.7482(8) 0.6552(13) 0.7316(8) 0.142(8) Uani 1 1 d D . . . .
N4 N 0.2263(9) 0.0839(9) 0.5629(5) 0.079(3) Uani 1 1 d . . . . .
C38 C 0.8651(8) 0.6531(12) 0.6832(5) 0.072(4) Uani 1 1 d . . . . .
H38A H 0.9148 0.6994 0.6977 0.109 Uiso 1 1 calc R U . . .
H38B H 0.8502 0.6735 0.6345 0.109 Uiso 1 1 calc R U . . .
H38C H 0.9084 0.5850 0.6851 0.109 Uiso 1 1 calc R U . . .
O17 O 0.9249(10) 0.6541(9) 0.4914(5) 0.109(4) Uani 1 1 d . . . . .
N3 N 0.7853(10) 0.5779(10) 0.4522(6) 0.086(4) Uani 1 1 d . . . . .
C35 C 0.6534(9) 0.7225(12) 0.7412(7) 0.111(7) Uani 1 1 d D . . . .
C36 C 0.6715(14) 0.8029(9) 0.6674(6) 0.087(5) Uani 1 1 d . . . . .
H36A H 0.5913 0.8330 0.6568 0.130 Uiso 1 1 calc R U . . .
H36B H 0.7156 0.7666 0.6270 0.130 Uiso 1 1 calc R U . . .
H36C H 0.7180 0.8559 0.6756 0.130 Uiso 1 1 calc R U . . .
C46 C 0.1203(10) -0.0048(10) 0.6701(6) 0.070(3) Uani 1 1 d . . . . .
H46A H 0.1428 -0.0404 0.7141 0.105 Uiso 1 1 calc R U . . .
H46B H 0.0995 -0.0527 0.6403 0.105 Uiso 1 1 calc R U . . .
H46C H 0.0497 0.0454 0.6819 0.105 Uiso 1 1 calc R U . . .
C45 C 0.2295(12) 0.0481(10) 0.6291(7) 0.074(3) Uani 1 1 d . . . . .
C44 C 0.1251(10) 0.0811(12) 0.5242(6) 0.085(4) Uani 1 1 d . . . . .
H44A H 0.1535 0.0414 0.4831 0.127 Uiso 1 1 calc R U . . .
H44B H 0.0947 0.1495 0.5078 0.127 Uiso 1 1 calc R U . . .
H44C H 0.0593 0.0504 0.5559 0.127 Uiso 1 1 calc R U . . .
C49 C 0.8697(14) 0.6370(12) 0.4410(7) 0.082(4) Uani 1 1 d . . . . .
C43 C 0.3298(11) 0.1316(12) 0.5230(7) 0.089(5) Uani 1 1 d . . . . .
H43A H 0.3064 0.2042 0.5167 0.133 Uiso 1 1 calc R U . . .
H43B H 0.3536 0.1047 0.4763 0.133 Uiso 1 1 calc R U . . .
H43C H 0.3987 0.1180 0.5494 0.133 Uiso 1 1 calc R U . . .
C50 C 0.9003(15) 0.6899(12) 0.3672(7) 0.097(5) Uani 1 1 d . . . . .
H50A H 0.8331 0.7417 0.3585 0.145 Uiso 1 1 calc R U . . .
H50B H 0.9124 0.6411 0.3313 0.145 Uiso 1 1 calc R U . . .
H50C H 0.9752 0.7211 0.3644 0.145 Uiso 1 1 calc R U . . .
C47 C 0.7155(15) 0.5625(12) 0.3977(8) 0.105(6) Uani 1 1 d . . . . .
H47A H 0.6306 0.5916 0.4109 0.157 Uiso 1 1 calc R U . . .
H47B H 0.7184 0.4905 0.3934 0.157 Uiso 1 1 calc R U . . .
H47C H 0.7504 0.5950 0.3520 0.157 Uiso 1 1 calc R U . . .
C48 C 0.758(2) 0.5316(15) 0.5258(9) 0.144(10) Uani 1 1 d . . . . .
H48A H 0.8318 0.4911 0.5387 0.216 Uiso 1 1 calc R U . . .
H48B H 0.6934 0.4887 0.5288 0.216 Uiso 1 1 calc R U . . .
H48C H 0.7314 0.5843 0.5587 0.216 Uiso 1 1 calc R U . . .
C21 C 1.0576(6) 0.3019(6) 0.1059(4) 0.0221(17) Uani 1 1 d . . . . .
O6 O 0.5493(6) 0.4471(5) 0.2274(3) 0.0331(18) 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
Mn3 O14 2.139(6) . ?
Mn3 O14 2.139(6) 2_765 ?
Mn3 O7 2.148(6) . ?
Mn3 O7 2.148(6) 2_765 ?
Mn3 O11 2.198(7) 2_755 ?
Mn3 O11 2.198(7) 1_565 ?
Mn2 O8 2.144(6) . ?
Mn2 O13 2.222(6) . ?
Mn2 O11 2.343(6) 1_565 ?
Mn2 O12 2.278(6) 1_565 ?
Mn2 O5 2.113(7) . ?
Mn2 O2 2.122(7) 2_666 ?
Mn1 O13 2.238(6) 2_666 ?
Mn1 O15 2.194(8) . ?
Mn1 O16 2.144(7) . ?
Mn1 O1 2.121(7) . ?
Mn1 N5 2.307(8) 2_666 ?
Mn1 O6 2.160(9) 2_666 ?
S2 O10 1.437(7) . ?
S2 O9 1.447(6) . ?
S2 C20 1.760(9) . ?
S2 C22 1.782(8) . ?
S1 O3 1.442(8) . ?
S1 O4 1.446(8) . ?
S1 C8 1.796(9) . ?
S1 C5 1.767(10) . ?
O14 C29 1.261(8) . ?
O8 C21 1.256(9) . ?
O13 Mn1 2.238(6) 2_666 ?
O13 C29 1.270(8) . ?
O7 C21 1.256(8) . ?
O15 C39 1.238(10) . ?
O11 Mn3 2.198(7) 1_545 ?
O11 Mn2 2.343(6) 1_545 ?
O11 C28 1.278(9) . ?
O12 Mn2 2.278(6) 1_545 ?
O12 C28 1.274(9) . ?
O16 C35 1.125(11) . ?
O5 C1 1.257(8) . ?
O2 Mn2 2.122(7) 2_666 ?
O2 C14 1.245(10) . ?
O1 C14 1.281(11) . ?
N5 Mn1 2.307(8) 2_666 ?
N5 C30 1.370(9) . ?
N5 C31 1.328(9) . ?
N1 C32 1.354(9) . ?
N1 C33 1.326(9) . ?
N6 C39 1.347(11) . ?
N6 C42 1.456(10) . ?
N6 C41 1.463(11) . ?
C30 C29 1.513(9) . ?
C30 C32 1.356(11) . ?
C15 C17 1.387(10) . ?
C15 C16 1.426(12) . ?
C15 C21 1.515(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(11) . ?
C28 C27 1.510(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(10) . ?
C19 C16 1.357(11) . ?
C27 C26 1.406(10) . ?
C27 C25 1.374(11) . ?
C11 C12 1.378(11) . ?
C11 C10 1.375(12) . ?
C11 C14 1.525(11) . ?
C20 C18 1.411(12) . ?
C8 C9 1.382(12) . ?
C8 C13 1.393(13) . ?
C32 H32 0.9500 . ?
C39 C40 1.521(11) . ?
C2 C1 1.485(11) . ?
C2 C7 1.413(10) . ?
C2 C3 1.403(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(12) . ?
C26 H26 0.9500 . ?
C26 C23 1.384(10) . ?
C16 H16 0.9500 . ?
C31 H31 0.9500 . ?
C31 C33 1.419(11) . ?
C33 C34 1.508(10) . ?
C18 H18 0.9500 . ?
C1 O6 1.268(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(12) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.368(11) . ?
C24 C22 1.381(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(11) . ?
C25 H25 0.9500 . ?
C5 C4 1.401(12) . ?
C34 H34A 0.9804 . ?
C34 H34B 0.9804 . ?
C34 H34C 0.9804 . ?
C4 H4 0.9500 . ?
C37 H37A 0.9802 . ?
C37 H37B 0.9802 . ?
C37 H37C 0.9802 . ?
C37 N2 1.595(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9802 . ?
C41 H41B 0.9803 . ?
C41 H41C 0.9802 . ?
O18 C45 1.265(14) . ?
N2 C38 1.468(14) . ?
N2 C35 1.300(15) . ?
N4 C45 1.313(15) . ?
N4 C44 1.463(15) . ?
N4 C43 1.464(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9801 . ?
O17 C49 1.286(15) . ?
N3 C49 1.296(16) . ?
N3 C47 1.452(15) . ?
N3 C48 1.480(18) . ?
C35 C36 1.693(18) . ?
C36 H36A 0.9802 . ?
C36 H36B 0.9801 . ?
C36 H36C 0.9801 . ?
C46 H46A 0.9801 . ?
C46 H46B 0.9801 . ?
C46 H46C 0.9801 . ?
C46 C45 1.555(17) . ?
C44 H44A 0.9813 . ?
C44 H44B 0.9813 . ?
C44 H44C 0.9812 . ?
C49 C50 1.521(18) . ?
C43 H43A 0.9807 . ?
C43 H43B 0.9804 . ?
C43 H43C 0.9806 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9806 . ?
C48 H48B 0.9808 . ?
C48 H48C 0.9809 . ?
O6 Mn1 2.160(9) 2_666 ?

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
O14 Mn3 O14 180.0 . 2_765 ?
O14 Mn3 O7 91.42(19) 2_765 2_765 ?
O14 Mn3 O7 88.58(19) 2_765 . ?
O14 Mn3 O7 88.58(19) . 2_765 ?
O14 Mn3 O7 91.42(19) . . ?
O14 Mn3 O11 87.37(18) 2_765 2_755 ?
O14 Mn3 O11 92.63(18) 2_765 1_565 ?
O14 Mn3 O11 87.37(18) . 1_565 ?
O14 Mn3 O11 92.63(18) . 2_755 ?
O7 Mn3 O7 180.0 2_765 . ?
O7 Mn3 O11 89.1(2) . 2_755 ?
O7 Mn3 O11 90.9(2) 2_765 2_755 ?
O7 Mn3 O11 90.9(2) . 1_565 ?
O7 Mn3 O11 89.1(2) 2_765 1_565 ?
O11 Mn3 O11 180.0(2) 2_755 1_565 ?
O8 Mn2 O13 92.1(2) . . ?
O8 Mn2 O11 92.4(2) . 1_565 ?
O8 Mn2 O12 93.7(3) . 1_565 ?
O13 Mn2 O11 96.0(2) . 1_565 ?
O13 Mn2 O12 152.94(18) . 1_565 ?
O12 Mn2 O11 57.3(2) 1_565 1_565 ?
O5 Mn2 O8 175.25(19) . . ?
O5 Mn2 O13 85.6(3) . . ?
O5 Mn2 O11 92.0(2) . 1_565 ?
O5 Mn2 O12 90.2(3) . 1_565 ?
O2 Mn2 O8 87.1(2) 2_666 . ?
O2 Mn2 O13 105.3(3) 2_666 . ?
O2 Mn2 O11 158.6(2) 2_666 1_565 ?
O2 Mn2 O12 101.4(3) 2_666 1_565 ?
O2 Mn2 O5 89.5(2) 2_666 . ?
O13 Mn1 N5 73.0(2) 2_666 2_666 ?
O15 Mn1 O13 88.4(2) . 2_666 ?
O15 Mn1 N5 86.1(2) . 2_666 ?
O16 Mn1 O13 156.32(19) . 2_666 ?
O16 Mn1 O15 101.9(2) . . ?
O16 Mn1 N5 86.3(2) . 2_666 ?
O1 Mn1 O13 105.0(2) . 2_666 ?
O1 Mn1 O15 84.4(3) . . ?
O1 Mn1 O16 97.2(2) . . ?
O1 Mn1 N5 170.4(2) . 2_666 ?
O1 Mn1 O6 88.1(3) . 2_666 ?
O6 Mn1 O13 86.4(3) 2_666 2_666 ?
O6 Mn1 O15 169.5(2) 2_666 . ?
O6 Mn1 O16 86.2(3) 2_666 . ?
O6 Mn1 N5 101.0(3) 2_666 2_666 ?
O10 S2 O9 120.9(4) . . ?
O10 S2 C20 106.7(3) . . ?
O10 S2 C22 108.3(4) . . ?
O9 S2 C20 108.8(4) . . ?
O9 S2 C22 107.5(4) . . ?
C20 S2 C22 103.2(4) . . ?
O3 S1 O4 119.8(5) . . ?
O3 S1 C8 108.3(4) . . ?
O3 S1 C5 107.3(5) . . ?
O4 S1 C8 108.2(4) . . ?
O4 S1 C5 109.5(4) . . ?
C5 S1 C8 102.4(4) . . ?
C29 O14 Mn3 134.4(4) . . ?
C21 O8 Mn2 124.4(4) . . ?
Mn2 O13 Mn1 106.5(3) . 2_666 ?
C29 O13 Mn2 127.9(4) . . ?
C29 O13 Mn1 118.9(4) . 2_666 ?
C21 O7 Mn3 144.0(5) . . ?
C39 O15 Mn1 133.8(6) . . ?
Mn3 O11 Mn2 110.1(3) 1_545 1_545 ?
C28 O11 Mn3 143.5(4) . 1_545 ?
C28 O11 Mn2 89.4(4) . 1_545 ?
C28 O12 Mn2 92.5(4) . 1_545 ?
C35 O16 Mn1 145.9(7) . . ?
C1 O5 Mn2 129.4(5) . . ?
C14 O2 Mn2 136.5(6) . 2_666 ?
C14 O1 Mn1 130.7(6) . . ?
C30 N5 Mn1 113.9(5) . 2_666 ?
C31 N5 Mn1 131.2(4) . 2_666 ?
C31 N5 C30 114.9(6) . . ?
C33 N1 C32 116.3(6) . . ?
C39 N6 C42 120.2(7) . . ?
C39 N6 C41 123.2(6) . . ?
C42 N6 C41 116.5(7) . . ?
N5 C30 C29 116.0(6) . . ?
C32 C30 N5 122.1(6) . . ?
C32 C30 C29 121.8(6) . . ?
C17 C15 C16 118.4(7) . . ?
C17 C15 C21 122.4(7) . . ?
C16 C15 C21 119.2(6) . . ?
C15 C17 H17 119.6 . . ?
C15 C17 C18 121.6(7) . . ?
C18 C17 H17 118.8 . . ?
O11 C28 O12 120.7(6) . . ?
O11 C28 C27 120.6(6) . . ?
O12 C28 C27 118.6(6) . . ?
C20 C19 H19 119.1 . . ?
C16 C19 H19 119.7 . . ?
C16 C19 C20 121.2(8) . . ?
O14 C29 O13 126.9(6) . . ?
O14 C29 C30 115.5(6) . . ?
O13 C29 C30 117.6(5) . . ?
C26 C27 C28 119.2(7) . . ?
C25 C27 C28 120.6(6) . . ?
C25 C27 C26 120.0(7) . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 C14 120.3(7) . . ?
C10 C11 C14 119.4(7) . . ?
C19 C20 S2 119.4(6) . . ?
C19 C20 C18 120.7(7) . . ?
C18 C20 S2 119.9(5) . . ?
C9 C8 S1 119.1(7) . . ?
C9 C8 C13 122.6(8) . . ?
C13 C8 S1 118.3(6) . . ?
N1 C32 C30 122.9(6) . . ?
N1 C32 H32 118.4 . . ?
C30 C32 H32 118.6 . . ?
O15 C39 N6 121.2(7) . . ?
O15 C39 C40 121.2(8) . . ?
N6 C39 C40 117.6(7) . . ?
C7 C2 C1 121.1(7) . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 C7 117.9(8) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 120.7(8) . . ?
C13 C12 H12 119.9 . . ?
C27 C26 H26 119.8 . . ?
C23 C26 C27 119.5(7) . . ?
C23 C26 H26 120.8 . . ?
C15 C16 H16 120.2 . . ?
C19 C16 C15 120.0(7) . . ?
C19 C16 H16 119.8 . . ?
N5 C31 H31 118.4 . . ?
N5 C31 C33 123.0(6) . . ?
C33 C31 H31 118.6 . . ?
N1 C33 C31 120.7(6) . . ?
N1 C33 C34 118.6(6) . . ?
C31 C33 C34 120.6(6) . . ?
C17 C18 C20 118.0(6) . . ?
C17 C18 H18 121.0 . . ?
C20 C18 H18 121.0 . . ?
O5 C1 C2 116.0(7) . . ?
O6 C1 O5 126.6(7) . . ?
O6 C1 C2 117.3(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.5 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 120.8(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C9 C10 118.6(8) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
O2 C14 O1 126.5(8) . . ?
O2 C14 C11 117.3(7) . . ?
O1 C14 C11 116.2(7) . . ?
C8 C13 C12 117.0(7) . . ?
C8 C13 H13 121.7 . . ?
C12 C13 H13 121.3 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C22 119.4(7) . . ?
C22 C24 H24 120.9 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.4(7) . . ?
C5 C6 H6 120.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 118.9 . . ?
C26 C23 H23 120.2 . . ?
C26 C23 C22 119.0(7) . . ?
C22 C23 H23 120.8 . . ?
C27 C25 H25 119.6 . . ?
C24 C25 C27 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C24 C22 S2 119.3(6) . . ?
C24 C22 C23 121.2(7) . . ?
C23 C22 S2 119.5(6) . . ?
C6 C5 S1 119.2(6) . . ?
C4 C5 S1 119.2(8) . . ?
C4 C5 C6 121.6(9) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.4 . . ?
H34A C34 H34B 109.4 . . ?
H34A C34 H34C 109.4 . . ?
H34B C34 H34C 109.4 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.9 . . ?
H37A C37 H37B 109.4 . . ?
H37A C37 H37C 109.4 . . ?
H37B C37 H37C 109.5 . . ?
N2 C37 H37A 110.4 . . ?
N2 C37 H37B 110.3 . . ?
N2 C37 H37C 107.8 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 108.6 . . ?
C39 C40 H40C 110.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C42 H42A 110.1 . . ?
N6 C42 H42B 110.3 . . ?
N6 C42 H42C 108.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.4 . . ?
H42B C42 H42C 109.5 . . ?
N6 C41 H41A 109.1 . . ?
N6 C41 H41B 110.0 . . ?
N6 C41 H41C 109.4 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.4 . . ?
C38 N2 C37 121.1(11) . . ?
C35 N2 C37 103.8(11) . . ?
C35 N2 C38 132.8(17) . . ?
C45 N4 C44 125.0(11) . . ?
C45 N4 C43 119.3(11) . . ?
C43 N4 C44 115.7(10) . . ?
N2 C38 H38A 107.6 . . ?
N2 C38 H38B 108.6 . . ?
N2 C38 H38C 112.2 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.4 . . ?
C49 N3 C47 122.7(12) . . ?
C49 N3 C48 115.7(12) . . ?
C47 N3 C48 121.5(14) . . ?
O16 C35 N2 133.1(16) . . ?
O16 C35 C36 122.7(14) . . ?
N2 C35 C36 104.1(12) . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 108.5 . . ?
C35 C36 H36C 109.6 . . ?
H36A C36 H36B 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.4 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 110.5 . . ?
C45 C46 H46C 108.0 . . ?
O18 C45 N4 121.8(13) . . ?
O18 C45 C46 119.3(11) . . ?
N4 C45 C46 118.7(11) . . ?
N4 C44 H44A 110.0 . . ?
N4 C44 H44B 109.9 . . ?
N4 C44 H44C 108.9 . . ?
H44A C44 H44B 109.3 . . ?
H44A C44 H44C 109.3 . . ?
H44B C44 H44C 109.4 . . ?
O17 C49 C50 119.6(14) . . ?
N3 C49 O17 121.4(13) . . ?
N3 C49 C50 119.0(12) . . ?
N4 C43 H43A 111.9 . . ?
N4 C43 H43B 106.5 . . ?
N4 C43 H43C 110.1 . . ?
H43A C43 H43B 109.2 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 110.2 . . ?
C49 C50 H50C 109.9 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C47 H47A 110.6 . . ?
N3 C47 H47B 108.3 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 H48A 107.0 . . ?
N3 C48 H48B 110.1 . . ?
N3 C48 H48C 111.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.2 . . ?
H48B C48 H48C 109.4 . . ?
O8 C21 O7 126.3(7) . . ?
O8 C21 C15 116.5(6) . . ?
O7 C21 C15 117.2(6) . . ?
C1 O6 Mn1 137.3(6) . 2_666 ?

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
Mn3 O14 C29 O13 22.1(11) . . . . ?
Mn3 O14 C29 C30 -156.5(5) . . . . ?
Mn3 O7 C21 O8 16.1(11) . . . . ?
Mn3 O7 C21 C15 -163.1(5) . . . . ?
Mn3 O11 C28 O12 -125.7(7) 1_545 . . . ?
Mn3 O11 C28 C27 54.4(12) 1_545 . . . ?
Mn2 O8 C21 O7 22.0(9) . . . . ?
Mn2 O8 C21 C15 -158.8(4) . . . . ?
Mn2 O13 C29 O14 25.2(10) . . . . ?
Mn2 O13 C29 C30 -156.3(5) . . . . ?
Mn2 O11 C28 O12 -1.3(7) 1_545 . . . ?
Mn2 O11 C28 C27 178.8(6) 1_545 . . . ?
Mn2 O12 C28 O11 1.4(7) 1_545 . . . ?
Mn2 O12 C28 C27 -178.7(6) 1_545 . . . ?
Mn2 O5 C1 C2 160.8(5) . . . . ?
Mn2 O5 C1 O6 -19.1(11) . . . . ?
Mn2 O2 C14 O1 2.6(15) 2_666 . . . ?
Mn2 O2 C14 C11 -177.6(5) 2_666 . . . ?
Mn1 O13 C29 O14 172.3(6) 2_666 . . . ?
Mn1 O13 C29 C30 -9.1(8) 2_666 . . . ?
Mn1 O15 C39 N6 153.9(6) . . . . ?
Mn1 O15 C39 C40 -27.0(11) . . . . ?
Mn1 O16 C35 N2 -88(2) . . . . ?
Mn1 O16 C35 C36 87.0(19) . . . . ?
Mn1 O1 C14 O2 18.7(14) . . . . ?
Mn1 O1 C14 C11 -161.1(5) . . . . ?
Mn1 N5 C30 C29 1.5(8) 2_666 . . . ?
Mn1 N5 C30 C32 178.0(6) 2_666 . . . ?
Mn1 N5 C31 C33 -178.6(5) 2_666 . . . ?
S2 C20 C18 C17 -178.8(5) . . . . ?
S1 C8 C9 C10 176.6(6) . . . . ?
S1 C8 C13 C12 -176.7(6) . . . . ?
S1 C5 C4 C3 -177.6(6) . . . . ?
O11 C28 C27 C26 5.7(11) . . . . ?
O11 C28 C27 C25 -169.9(7) . . . . ?
O12 C28 C27 C26 -174.2(6) . . . . ?
O12 C28 C27 C25 10.2(11) . . . . ?
O5 C1 O6 Mn1 -2.7(12) . . . 2_666 ?
O10 S2 C20 C19 22.4(6) . . . . ?
O10 S2 C20 C18 -159.5(5) . . . . ?
O10 S2 C22 C24 148.4(6) . . . . ?
O10 S2 C22 C23 -30.5(8) . . . . ?
O9 S2 C20 C19 154.3(5) . . . . ?
O9 S2 C20 C18 -27.5(6) . . . . ?
O9 S2 C22 C24 16.1(8) . . . . ?
O9 S2 C22 C23 -162.7(6) . . . . ?
N5 C30 C29 O14 -176.4(6) . . . . ?
N5 C30 C29 O13 4.9(9) . . . . ?
N5 C30 C32 N1 0.7(12) . . . . ?
N5 C31 C33 N1 1.4(11) . . . . ?
N5 C31 C33 C34 178.5(7) . . . . ?
O3 S1 C8 C9 26.4(8) . . . . ?
O3 S1 C8 C13 -156.1(7) . . . . ?
O3 S1 C5 C6 -40.6(8) . . . . ?
O3 S1 C5 C4 137.5(7) . . . . ?
O4 S1 C8 C9 157.7(7) . . . . ?
O4 S1 C8 C13 -24.8(9) . . . . ?
O4 S1 C5 C6 -172.1(7) . . . . ?
O4 S1 C5 C4 6.0(8) . . . . ?
C30 N5 C31 C33 -1.0(10) . . . . ?
C15 C17 C18 C20 -0.7(9) . . . . ?
C17 C15 C16 C19 -1.0(9) . . . . ?
C17 C15 C21 O8 -14.4(9) . . . . ?
C17 C15 C21 O7 164.9(6) . . . . ?
C28 C27 C26 C23 -173.6(7) . . . . ?
C28 C27 C25 C24 173.2(8) . . . . ?
C19 C20 C18 C17 -0.6(9) . . . . ?
C29 C30 C32 N1 177.0(7) . . . . ?
C27 C26 C23 C22 -0.1(11) . . . . ?
C11 C12 C13 C8 0.8(13) . . . . ?
C11 C10 C9 C8 -0.6(13) . . . . ?
C20 S2 C22 C24 -98.8(7) . . . . ?
C20 S2 C22 C23 82.4(7) . . . . ?
C20 C19 C16 C15 -0.3(10) . . . . ?
C8 S1 C5 C6 73.3(8) . . . . ?
C8 S1 C5 C4 -108.7(7) . . . . ?
C32 N1 C33 C31 -0.7(10) . . . . ?
C32 N1 C33 C34 -177.8(7) . . . . ?
C32 C30 C29 O14 7.1(10) . . . . ?
C32 C30 C29 O13 -171.6(7) . . . . ?
C2 C1 O6 Mn1 177.4(5) . . . 2_666 ?
C2 C7 C6 C5 -1.4(12) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C12 C11 C10 C9 2.0(13) . . . . ?
C12 C11 C14 O2 -171.7(8) . . . . ?
C12 C11 C14 O1 8.2(12) . . . . ?
C26 C27 C25 C24 -2.4(13) . . . . ?
C26 C23 C22 S2 177.3(6) . . . . ?
C26 C23 C22 C24 -1.5(12) . . . . ?
C16 C15 C17 C18 1.5(9) . . . . ?
C16 C15 C21 O8 165.7(6) . . . . ?
C16 C15 C21 O7 -15.0(8) . . . . ?
C16 C19 C20 S2 179.3(5) . . . . ?
C16 C19 C20 C18 1.1(10) . . . . ?
C31 N5 C30 C29 -176.5(6) . . . . ?
C31 N5 C30 C32 0.0(10) . . . . ?
C33 N1 C32 C30 -0.3(11) . . . . ?
C1 C2 C7 C6 179.0(7) . . . . ?
C1 C2 C3 C4 -177.6(7) . . . . ?
C10 C11 C12 C13 -2.1(13) . . . . ?
C10 C11 C14 O2 9.6(12) . . . . ?
C10 C11 C14 O1 -170.5(8) . . . . ?
C7 C2 C1 O5 -170.4(6) . . . . ?
C7 C2 C1 O6 9.5(10) . . . . ?
C7 C2 C3 C4 0.9(11) . . . . ?
C7 C6 C5 S1 179.0(6) . . . . ?
C7 C6 C5 C4 0.9(12) . . . . ?
C9 C8 C13 C12 0.6(14) . . . . ?
C14 C11 C12 C13 179.2(8) . . . . ?
C14 C11 C10 C9 -179.3(7) . . . . ?
C13 C8 C9 C10 -0.7(13) . . . . ?
C6 C5 C4 C3 0.4(12) . . . . ?
C3 C2 C1 O5 7.9(10) . . . . ?
C3 C2 C1 O6 -172.1(7) . . . . ?
C3 C2 C7 C6 0.5(11) . . . . ?
C25 C27 C26 C23 2.0(12) . . . . ?
C25 C24 C22 S2 -177.6(7) . . . . ?
C25 C24 C22 C23 1.1(13) . . . . ?
C22 S2 C20 C19 -91.7(6) . . . . ?
C22 S2 C20 C18 86.5(6) . . . . ?
C22 C24 C25 C27 0.8(13) . . . . ?
C5 S1 C8 C9 -86.7(8) . . . . ?
C5 S1 C8 C13 90.7(8) . . . . ?
C37 N2 C35 O16 -5.4(17) . . . . ?
C37 N2 C35 C36 178.9(8) . . . . ?
C42 N6 C39 O15 -4.5(11) . . . . ?
C42 N6 C39 C40 176.3(8) . . . . ?
C41 N6 C39 O15 179.3(8) . . . . ?
C41 N6 C39 C40 0.1(12) . . . . ?
C38 N2 C35 O16 -168.1(12) . . . . ?
C38 N2 C35 C36 16.2(16) . . . . ?
C44 N4 C45 O18 -173.1(13) . . . . ?
C44 N4 C45 C46 2.1(19) . . . . ?
C43 N4 C45 O18 6.4(19) . . . . ?
C43 N4 C45 C46 -178.5(11) . . . . ?
C47 N3 C49 O17 175.6(15) . . . . ?
C47 N3 C49 C50 -2(2) . . . . ?
C48 N3 C49 O17 0(3) . . . . ?
C48 N3 C49 C50 -178.2(14) . . . . ?
C21 C15 C17 C18 -178.4(6) . . . . ?
C21 C15 C16 C19 178.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
