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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1470905'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 Mn3 N4 O18, C4 H10 N O, H2 O'
_chemical_formula_sum            'C56 H52 Mn3 N5 O20'
_chemical_formula_weight         1279.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   20.187(3)
_cell_length_b                   10.5943(15)
_cell_length_c                   24.296(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5196.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13946
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             3102
_exptl_transmission_factor_min   0.628
_exptl_transmission_factor_max   0.817
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51826
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             11563
_reflns_number_gt                10080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.934
_reflns_Friedel_fraction_full    0.946

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+1.4375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4185 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.018(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11563
_refine_ls_number_parameters     769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.37533(2) -0.02441(5) -0.34572(2) 0.02363(12) Uani 1 1 d . . . . .
Mn2 Mn -0.30106(2) -0.21999(5) -0.23452(2) 0.01808(11) Uani 1 1 d . . . . .
Mn3 Mn -0.16612(2) -0.25040(5) -0.13441(2) 0.01863(10) Uani 1 1 d . . . . .
O1 O -0.33158(13) -0.0187(2) -0.24905(11) 0.0307(6) Uani 1 1 d . . . . .
O1W O -0.38907(15) 0.0109(4) -0.43132(12) 0.0578(10) Uani 1 1 d . . . . .
H1WA H -0.3552 0.0505 -0.4441 0.087 Uiso 1 1 d R U . . .
H1WB H -0.4238 0.0566 -0.4362 0.087 Uiso 1 1 d R U . . .
O2 O -0.35182(14) 0.1491(2) -0.29967(11) 0.0339(6) Uani 1 1 d . . . . .
O2W O -0.27148(12) -0.0360(3) -0.36824(11) 0.0358(7) Uani 1 1 d . . . . .
H2WA H -0.2669 -0.0714 -0.4003 0.054 Uiso 1 1 d R U . . .
H2WB H -0.2500 -0.0805 -0.3442 0.054 Uiso 1 1 d R U . . .
O3 O -0.19511(13) 0.5713(2) -0.16564(12) 0.0345(6) Uani 1 1 d . . . . .
O4 O -0.27805(12) 0.5808(2) -0.22689(12) 0.0300(6) Uani 1 1 d . . . . .
O5 O -0.17808(13) -0.0467(2) -0.10770(10) 0.0283(6) Uani 1 1 d . . . . .
O6 O -0.40475(11) -0.2818(3) -0.23745(12) 0.0313(6) Uani 1 1 d . . . . .
O7 O -0.37274(11) -0.2213(2) -0.32018(11) 0.0268(6) Uani 1 1 d . . . . .
O8 O -0.65380(14) -0.3290(3) -0.21390(11) 0.0330(6) Uani 1 1 d . . . . .
O9 O -0.71745(11) -0.3190(3) -0.28768(11) 0.0301(6) Uani 1 1 d . . . . .
O10 O -0.66572(12) -0.3888(3) -0.46323(11) 0.0381(7) Uani 1 1 d . . . . .
O11 O -0.09978(13) -0.2892(3) -0.06473(13) 0.0424(8) Uani 1 1 d . . . . .
O12 O -0.05052(14) -0.2969(3) -0.14463(12) 0.0502(9) Uani 1 1 d . . . . .
O13 O 0.25134(12) -0.2247(3) -0.07720(11) 0.0323(6) Uani 1 1 d . . . . .
O14 O 0.20047(13) -0.3097(2) -0.14909(10) 0.0292(6) Uani 1 1 d . . . . .
O15 O 0.18873(14) -0.1655(3) 0.09473(12) 0.0452(8) Uani 1 1 d . . . . .
O16 O -0.47979(12) -0.0113(3) -0.34318(14) 0.0383(6) Uani 1 1 d . . . . .
N1 N -0.21565(15) 0.1450(3) -0.07699(12) 0.0249(7) Uani 1 1 d . . . . .
N2 N -0.55212(13) -0.3832(3) -0.44767(12) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.07825(13) -0.2128(3) 0.07526(12) 0.0250(6) Uani 1 1 d . . . . .
N4 N -0.58945(16) -0.0095(3) -0.33277(16) 0.0393(9) Uani 1 1 d . . . . .
C1 C -0.32754(17) 0.0989(3) -0.25700(15) 0.0243(8) Uani 1 1 d . . . . .
C2 C -0.24151(17) 0.5234(3) -0.19330(15) 0.0244(8) Uani 1 1 d . . . . .
C3 C -0.25221(15) 0.3832(3) -0.18541(15) 0.0214(7) Uani 1 1 d . . . . .
C4 C -0.28580(16) 0.3099(3) -0.22408(15) 0.0223(7) Uani 1 1 d . . . . .
H4 H -0.3032 0.3472 -0.2556 0.027 Uiso 1 1 calc R U . . .
C5 C -0.29328(17) 0.1802(3) -0.21537(14) 0.0228(7) Uani 1 1 d . . . . .
C6 C -0.26878(17) 0.1252(3) -0.16731(15) 0.0246(7) Uani 1 1 d . . . . .
H6 H -0.2741 0.0390 -0.1614 0.029 Uiso 1 1 calc R U . . .
C7 C -0.23648(16) 0.1986(3) -0.12822(15) 0.0240(7) Uani 1 1 d . . . . .
C8 C -0.22762(16) 0.3266(3) -0.13768(15) 0.0237(7) Uani 1 1 d . . . . .
H8 H -0.2050 0.3753 -0.1119 0.028 Uiso 1 1 calc R U . . .
C9 C -0.19266(17) 0.0256(3) -0.06948(15) 0.0231(7) Uani 1 1 d . . . . .
C10 C -0.2222(2) 0.2148(4) -0.02474(16) 0.0315(9) Uani 1 1 d . . . . .
H10A H -0.2670 0.2455 -0.0196 0.038 Uiso 1 1 calc R U . . .
H10B H -0.1916 0.2854 -0.0232 0.038 Uiso 1 1 calc R U . . .
C11 C -0.18805(19) 0.0053(4) -0.00932(15) 0.0274(8) Uani 1 1 d . . . . .
C12 C -0.20498(19) 0.1167(4) 0.01695(16) 0.0306(8) Uani 1 1 d . . . . .
C13 C -0.2039(2) 0.1254(4) 0.07398(17) 0.0415(10) Uani 1 1 d . . . . .
H13 H -0.2142 0.2008 0.0917 0.050 Uiso 1 1 calc R U . . .
C14 C -0.1870(2) 0.0189(5) 0.10367(19) 0.0488(12) Uani 1 1 d . . . . .
H14 H -0.1864 0.0223 0.1419 0.059 Uiso 1 1 calc R U . . .
C15 C -0.1709(2) -0.0939(4) 0.07690(18) 0.0451(11) Uani 1 1 d . . . . .
H15 H -0.1601 -0.1647 0.0977 0.054 Uiso 1 1 calc R U . . .
C16 C -0.1709(2) -0.1022(4) 0.01999(17) 0.0346(9) Uani 1 1 d . . . . .
H16 H -0.1598 -0.1770 0.0021 0.042 Uiso 1 1 calc R U . . .
C17 C -0.41595(16) -0.2684(3) -0.28777(16) 0.0226(8) Uani 1 1 d . . . . .
C18 C -0.66098(16) -0.3276(3) -0.26454(14) 0.0209(7) Uani 1 1 d . . . . .
C19 C -0.48230(16) -0.3060(3) -0.31084(14) 0.0199(7) Uani 1 1 d . . . . .
C20 C -0.53790(16) -0.3127(3) -0.27695(14) 0.0196(7) Uani 1 1 d . . . . .
H20 H -0.5337 -0.3040 -0.2390 0.024 Uiso 1 1 calc R U . . .
C21 C -0.59970(15) -0.3327(3) -0.30064(14) 0.0198(7) Uani 1 1 d . . . . .
C22 C -0.60546(16) -0.3532(3) -0.35709(14) 0.0212(7) Uani 1 1 d . . . . .
H22 H -0.6471 -0.3653 -0.3726 0.025 Uiso 1 1 calc R U . . .
C23 C -0.54913(16) -0.3557(3) -0.39071(14) 0.0202(7) Uani 1 1 d . . . . .
C24 C -0.48752(16) -0.3279(3) -0.36716(14) 0.0217(7) Uani 1 1 d . . . . .
H24 H -0.4499 -0.3241 -0.3892 0.026 Uiso 1 1 calc R U . . .
C25 C -0.49122(17) -0.4002(4) -0.48043(15) 0.0274(8) Uani 1 1 d . . . . .
H25A H -0.4643 -0.4682 -0.4659 0.033 Uiso 1 1 calc R U . . .
H25B H -0.4652 -0.3233 -0.4813 0.033 Uiso 1 1 calc R U . . .
C26 C -0.60814(17) -0.3985(4) -0.47940(14) 0.0238(7) Uani 1 1 d . . . . .
C27 C -0.58574(17) -0.4292(3) -0.53562(15) 0.0246(7) Uani 1 1 d . . . . .
C28 C -0.51730(17) -0.4321(3) -0.53645(15) 0.0249(8) Uani 1 1 d . . . . .
C29 C -0.4840(2) -0.4686(4) -0.58369(16) 0.0338(9) Uani 1 1 d . . . . .
H29 H -0.4380 -0.4718 -0.5848 0.041 Uiso 1 1 calc R U . . .
C30 C -0.5218(2) -0.5003(4) -0.62935(17) 0.0363(9) Uani 1 1 d . . . . .
H30 H -0.5005 -0.5282 -0.6610 0.044 Uiso 1 1 calc R U . . .
C31 C -0.5905(2) -0.4915(4) -0.62919(17) 0.0382(9) Uani 1 1 d . . . . .
H31 H -0.6143 -0.5089 -0.6611 0.046 Uiso 1 1 calc R U . . .
C32 C -0.6236(2) -0.4570(4) -0.58176(16) 0.0332(9) Uani 1 1 d . . . . .
H32 H -0.6696 -0.4526 -0.5808 0.040 Uiso 1 1 calc R U . . .
C33 C -0.04783(17) -0.2923(3) -0.09370(16) 0.0263(8) Uani 1 1 d . . . . .
C34 C 0.20020(17) -0.2674(3) -0.10029(15) 0.0219(7) Uani 1 1 d . . . . .
C35 C 0.13696(16) -0.2702(3) -0.06802(15) 0.0212(7) Uani 1 1 d . . . . .
C36 C 0.07651(17) -0.2896(3) -0.09515(15) 0.0231(7) Uani 1 1 d . . . . .
H36 H 0.0755 -0.3053 -0.1328 0.028 Uiso 1 1 calc R U . . .
C37 C 0.01847(16) -0.2851(3) -0.06511(14) 0.0222(7) Uani 1 1 d . . . . .
C38 C 0.01959(16) -0.2616(3) -0.00885(15) 0.0240(7) Uani 1 1 d . . . . .
H38 H -0.0198 -0.2601 0.0109 0.029 Uiso 1 1 calc R U . . .
C39 C 0.07964(17) -0.2404(3) 0.01813(15) 0.0218(7) Uani 1 1 d . . . . .
C40 C 0.13866(16) -0.2458(3) -0.01169(15) 0.0228(7) Uani 1 1 d . . . . .
H40 H 0.1790 -0.2333 0.0060 0.027 Uiso 1 1 calc R U . . .
C41 C 0.13134(18) -0.1810(4) 0.10905(16) 0.0290(8) Uani 1 1 d . . . . .
C42 C 0.01554(18) -0.2163(4) 0.10617(16) 0.0302(8) Uani 1 1 d . . . . .
H42A H -0.0053 -0.2986 0.1035 0.036 Uiso 1 1 calc R U . . .
H42B H -0.0151 -0.1525 0.0930 0.036 Uiso 1 1 calc R U . . .
C43 C 0.0371(2) -0.1893(4) 0.16388(16) 0.0326(9) Uani 1 1 d . . . . .
C44 C 0.1045(2) -0.1701(3) 0.16538(16) 0.0298(8) Uani 1 1 d . . . . .
C45 C 0.1379(3) -0.1448(4) 0.21392(17) 0.0422(11) Uani 1 1 d . . . . .
H45 H 0.1834 -0.1317 0.2144 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1005(3) -0.1400(4) 0.2619(2) 0.0533(12) Uani 1 1 d . . . . .
H46 H 0.1213 -0.1230 0.2953 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0332(3) -0.1599(4) 0.2608(2) 0.0591(14) Uani 1 1 d . . . . .
H47 H 0.0095 -0.1579 0.2936 0.071 Uiso 1 1 calc R U . . .
C48 C -0.0007(3) -0.1831(4) 0.21169(18) 0.0458(11) Uani 1 1 d . . . . .
H48 H -0.0464 -0.1938 0.2110 0.055 Uiso 1 1 calc R U . . .
C49 C -0.5290(2) -0.0067(3) -0.31186(18) 0.0333(9) Uani 1 1 d . . . . .
C50 C -0.5197(3) 0.0028(5) -0.25121(19) 0.0548(13) Uani 1 1 d . . . . .
H50A H -0.5390 -0.0696 -0.2337 0.082 Uiso 1 1 calc R U . . .
H50B H -0.5408 0.0780 -0.2379 0.082 Uiso 1 1 calc R U . . .
H50C H -0.4732 0.0060 -0.2429 0.082 Uiso 1 1 calc R U . . .
C51 C -0.6499(3) -0.0011(5) -0.2997(3) 0.0661(16) Uani 1 1 d . . . . .
H51A H -0.6397 -0.0188 -0.2619 0.099 Uiso 1 1 calc R U . . .
H51B H -0.6817 -0.0614 -0.3128 0.099 Uiso 1 1 calc R U . . .
H51C H -0.6681 0.0824 -0.3026 0.099 Uiso 1 1 calc R U . . .
C52 C -0.6006(2) -0.0251(5) -0.3918(2) 0.0467(11) Uani 1 1 d . . . . .
H52A H -0.5588 -0.0328 -0.4103 0.070 Uiso 1 1 calc R U . . .
H52B H -0.6240 0.0470 -0.4058 0.070 Uiso 1 1 calc R U . . .
H52C H -0.6265 -0.0998 -0.3981 0.070 Uiso 1 1 calc R U . . .
O3W O -0.28462(14) 0.0232(3) -0.50247(13) 0.0431(7) Uani 1 1 d G . . . .
H3WA H -0.2507 -0.0043 -0.4855 0.065 Uiso 1 1 d G U . . .
H3WB H -0.2754 0.0933 -0.5177 0.065 Uiso 1 1 d G U . . .
O17 O -0.00894(17) -0.5830(4) 0.00741(14) 0.0586(9) Uani 1 1 d . . . . .
H17 H -0.0477 -0.5813 0.0174 0.088 Uiso 1 1 calc R U . . .
N5 N 0.0463(3) -0.6051(4) -0.0704(2) 0.0698(14) Uani 1 1 d . . . . .
C53 C -0.0065(3) -0.5972(5) -0.0446(3) 0.0648(16) Uani 1 1 d . . . . .
C54 C -0.0698(2) -0.6104(6) -0.0798(3) 0.0648(16) Uani 1 1 d . . . . .
H54A H -0.0649 -0.5626 -0.1131 0.097 Uiso 1 1 calc R U . . .
H54B H -0.1071 -0.5791 -0.0594 0.097 Uiso 1 1 calc R U . . .
H54C H -0.0768 -0.6977 -0.0887 0.097 Uiso 1 1 calc R U . . .
C55 C 0.1102(2) -0.5909(5) -0.0348(2) 0.0571(14) Uani 1 1 d . . . . .
H55A H 0.1258 -0.5054 -0.0368 0.086 Uiso 1 1 calc R U . . .
H55B H 0.1438 -0.6469 -0.0483 0.086 Uiso 1 1 calc R U . . .
H55C H 0.1003 -0.6115 0.0028 0.086 Uiso 1 1 calc R U . . .
C56 C 0.0562(3) -0.6249(6) -0.1292(2) 0.0680(15) Uani 1 1 d . . . . .
H56A H 0.0141 -0.6259 -0.1475 0.102 Uiso 1 1 calc R U . . .
H56B H 0.0783 -0.7040 -0.1350 0.102 Uiso 1 1 calc R U . . .
H56C H 0.0828 -0.5577 -0.1438 0.102 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 O16 2.114(3) . ?
Mn1 O1W 2.131(3) . ?
Mn1 O2W 2.170(3) . ?
Mn1 O7 2.177(3) . ?
Mn1 O2 2.204(3) . ?
Mn1 O1 2.510(3) . ?
Mn2 O14 2.100(2) 4_445 ?
Mn2 O9 2.165(2) 4_545 ?
Mn2 O4 2.169(2) 1_545 ?
Mn2 O6 2.194(2) . ?
Mn2 O1 2.247(2) . ?
Mn3 O3 2.118(3) 1_545 ?
Mn3 O8 2.121(3) 4_545 ?
Mn3 O13 2.186(3) 4_445 ?
Mn3 O11 2.198(3) . ?
Mn3 O5 2.266(2) . ?
Mn3 O12 2.398(3) . ?
Mn3 C33 2.623(4) . ?
O1 C1 1.264(4) . ?
O1W H1WA 0.8594 . ?
O1W H1WB 0.8597 . ?
O2 C1 1.264(4) . ?
O2W H2WA 0.8684 . ?
O2W H2WB 0.8663 . ?
O3 C2 1.259(4) . ?
O3 Mn3 2.118(3) 1_565 ?
O4 C2 1.257(4) . ?
O4 Mn2 2.169(2) 1_565 ?
O5 C9 1.239(4) . ?
O6 C17 1.251(5) . ?
O7 C17 1.277(4) . ?
O8 C18 1.239(4) . ?
O8 Mn3 2.121(3) 4_445 ?
O9 C18 1.274(4) . ?
O9 Mn2 2.165(2) 4_445 ?
O10 C26 1.231(4) . ?
O11 C33 1.264(5) . ?
O12 C33 1.239(5) . ?
O13 C34 1.259(4) . ?
O13 Mn3 2.186(3) 4_545 ?
O14 C34 1.268(4) . ?
O14 Mn2 2.100(2) 4_545 ?
O15 C41 1.221(5) . ?
O16 C49 1.253(5) . ?
N1 C9 1.360(5) . ?
N1 C7 1.431(5) . ?
N1 C10 1.475(5) . ?
N2 C26 1.378(4) . ?
N2 C23 1.416(4) . ?
N2 C25 1.476(4) . ?
N3 C41 1.391(5) . ?
N3 C39 1.419(5) . ?
N3 C42 1.472(4) . ?
N4 C49 1.321(5) . ?
N4 C52 1.461(6) . ?
N4 C51 1.465(6) . ?
C1 C5 1.498(5) . ?
C2 C3 1.514(5) . ?
C3 C4 1.395(5) . ?
C3 C8 1.397(5) . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C6 C7 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C11 1.480(5) . ?
C10 C12 1.492(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.384(5) . ?
C11 C16 1.387(6) . ?
C12 C13 1.389(5) . ?
C13 C14 1.381(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C19 1.506(5) . ?
C18 C21 1.517(5) . ?
C19 C24 1.392(5) . ?
C19 C20 1.394(5) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(5) . ?
C22 C23 1.400(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(5) . ?
C24 H24 0.9300 . ?
C25 C28 1.498(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.475(5) . ?
C27 C28 1.382(5) . ?
C27 C32 1.389(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C37 1.510(5) . ?
C34 C35 1.499(5) . ?
C35 C40 1.393(5) . ?
C35 C36 1.402(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(5) . ?
C38 C39 1.396(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(5) . ?
C40 H40 0.9300 . ?
C41 C44 1.476(5) . ?
C42 C43 1.496(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.378(6) . ?
C43 C48 1.391(6) . ?
C44 C45 1.384(6) . ?
C45 C46 1.390(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.376(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.489(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8496 . ?
O17 C53 1.274(7) . ?
O17 H17 0.8200 . ?
N5 C53 1.238(7) . ?
N5 C56 1.459(7) . ?
N5 C55 1.560(7) . ?
C53 C54 1.543(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Mn1 O1W 83.52(12) . . ?
O16 Mn1 O2W 167.07(12) . . ?
O1W Mn1 O2W 83.66(11) . . ?
O16 Mn1 O7 94.52(10) . . ?
O1W Mn1 O7 116.71(13) . . ?
O2W Mn1 O7 89.69(10) . . ?
O16 Mn1 O2 98.34(11) . . ?
O1W Mn1 O2 112.15(13) . . ?
O2W Mn1 O2 88.11(11) . . ?
O7 Mn1 O2 130.49(10) . . ?
O16 Mn1 O1 108.79(11) . . ?
O1W Mn1 O1 162.69(11) . . ?
O2W Mn1 O1 84.11(10) . . ?
O7 Mn1 O1 75.39(9) . . ?
O2 Mn1 O1 55.18(9) . . ?
O14 Mn2 O9 123.34(10) 4_445 4_545 ?
O14 Mn2 O4 93.32(10) 4_445 1_545 ?
O9 Mn2 O4 94.00(10) 4_545 1_545 ?
O14 Mn2 O6 95.21(11) 4_445 . ?
O9 Mn2 O6 141.38(11) 4_545 . ?
O4 Mn2 O6 85.21(10) 1_545 . ?
O14 Mn2 O1 90.99(10) 4_445 . ?
O9 Mn2 O1 86.50(10) 4_545 . ?
O4 Mn2 O1 174.47(10) 1_545 . ?
O6 Mn2 O1 90.96(10) . . ?
O3 Mn3 O8 93.44(11) 1_545 4_545 ?
O3 Mn3 O13 84.81(11) 1_545 4_445 ?
O8 Mn3 O13 135.75(10) 4_545 4_445 ?
O3 Mn3 O11 106.11(12) 1_545 . ?
O8 Mn3 O11 134.76(11) 4_545 . ?
O13 Mn3 O11 87.25(10) 4_445 . ?
O3 Mn3 O5 157.27(10) 1_545 . ?
O8 Mn3 O5 84.01(10) 4_545 . ?
O13 Mn3 O5 81.47(10) 4_445 . ?
O11 Mn3 O5 91.28(11) . . ?
O3 Mn3 O12 92.79(11) 1_545 . ?
O8 Mn3 O12 82.70(10) 4_545 . ?
O13 Mn3 O12 141.52(10) 4_445 . ?
O11 Mn3 O12 56.51(10) . . ?
O5 Mn3 O12 109.20(11) . . ?
O3 Mn3 C33 103.62(11) 1_545 . ?
O8 Mn3 C33 107.68(11) 4_545 . ?
O13 Mn3 C33 115.71(11) 4_445 . ?
O11 Mn3 C33 28.70(11) . . ?
O5 Mn3 C33 98.64(11) . . ?
O12 Mn3 C33 28.13(11) . . ?
C1 O1 Mn2 160.4(2) . . ?
C1 O1 Mn1 84.5(2) . . ?
Mn2 O1 Mn1 102.75(9) . . ?
Mn1 O1W H1WA 109.6 . . ?
Mn1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 108.9 . . ?
C1 O2 Mn1 98.6(2) . . ?
Mn1 O2W H2WA 110.7 . . ?
Mn1 O2W H2WB 110.2 . . ?
H2WA O2W H2WB 108.3 . . ?
C2 O3 Mn3 139.1(2) . 1_565 ?
C2 O4 Mn2 130.7(2) . 1_565 ?
C9 O5 Mn3 145.9(2) . . ?
C17 O6 Mn2 99.8(2) . . ?
C17 O7 Mn1 122.3(2) . . ?
C18 O8 Mn3 152.3(3) . 4_445 ?
C18 O9 Mn2 116.6(2) . 4_445 ?
C33 O11 Mn3 94.7(2) . . ?
C33 O12 Mn3 86.1(2) . . ?
C34 O13 Mn3 107.4(2) . 4_545 ?
C34 O14 Mn2 150.7(2) . 4_545 ?
C49 O16 Mn1 144.3(3) . . ?
C9 N1 C7 125.9(3) . . ?
C9 N1 C10 112.4(3) . . ?
C7 N1 C10 121.6(3) . . ?
C26 N2 C23 127.3(3) . . ?
C26 N2 C25 111.6(3) . . ?
C23 N2 C25 121.1(3) . . ?
C41 N3 C39 127.7(3) . . ?
C41 N3 C42 111.6(3) . . ?
C39 N3 C42 120.7(3) . . ?
C49 N4 C52 121.5(4) . . ?
C49 N4 C51 123.8(4) . . ?
C52 N4 C51 114.6(4) . . ?
O1 C1 O2 121.0(3) . . ?
O1 C1 C5 119.6(3) . . ?
O2 C1 C5 119.4(3) . . ?
O4 C2 O3 126.0(3) . . ?
O4 C2 C3 118.2(3) . . ?
O3 C2 C3 115.7(3) . . ?
C4 C3 C8 119.5(3) . . ?
C4 C3 C2 122.0(3) . . ?
C8 C3 C2 118.4(3) . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C1 119.2(3) . . ?
C4 C5 C1 120.8(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 N1 119.6(3) . . ?
C6 C7 N1 120.6(3) . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
O5 C9 N1 123.8(3) . . ?
O5 C9 C11 129.4(3) . . ?
N1 C9 C11 106.8(3) . . ?
N1 C10 C12 102.4(3) . . ?
N1 C10 H10A 111.3 . . ?
C12 C10 H10A 111.3 . . ?
N1 C10 H10B 111.3 . . ?
C12 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C12 C11 C16 121.7(4) . . ?
C12 C11 C9 108.4(3) . . ?
C16 C11 C9 129.9(4) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 C10 109.8(3) . . ?
C13 C12 C10 129.4(4) . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 117.4(4) . . ?
C15 C16 H16 121.3 . . ?
C11 C16 H16 121.3 . . ?
O6 C17 O7 121.6(3) . . ?
O6 C17 C19 119.6(3) . . ?
O7 C17 C19 118.8(3) . . ?
O8 C18 O9 122.9(3) . . ?
O8 C18 C21 118.6(3) . . ?
O9 C18 C21 118.5(3) . . ?
C24 C19 C20 120.7(3) . . ?
C24 C19 C17 118.5(3) . . ?
C20 C19 C17 120.7(3) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 C18 119.1(3) . . ?
C22 C21 C18 120.4(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 N2 118.7(3) . . ?
C22 C23 N2 122.7(3) . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C25 C28 103.0(3) . . ?
N2 C25 H25A 111.2 . . ?
C28 C25 H25A 111.2 . . ?
N2 C25 H25B 111.2 . . ?
C28 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
O10 C26 N2 125.9(3) . . ?
O10 C26 C27 127.1(3) . . ?
N2 C26 C27 107.0(3) . . ?
C28 C27 C32 122.3(3) . . ?
C28 C27 C26 109.0(3) . . ?
C32 C27 C26 128.7(3) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 C25 109.5(3) . . ?
C29 C28 C25 130.2(3) . . ?
C28 C29 C30 117.6(4) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C31 122.0(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 117.6(4) . . ?
C31 C32 H32 121.2 . . ?
C27 C32 H32 121.2 . . ?
O12 C33 O11 121.4(3) . . ?
O12 C33 C37 120.0(3) . . ?
O11 C33 C37 118.6(3) . . ?
O12 C33 Mn3 65.8(2) . . ?
O11 C33 Mn3 56.62(19) . . ?
C37 C33 Mn3 166.4(3) . . ?
O13 C34 O14 122.7(3) . . ?
O13 C34 C35 118.2(3) . . ?
O14 C34 C35 119.1(3) . . ?
C40 C35 C36 120.7(3) . . ?
C40 C35 C34 119.3(3) . . ?
C36 C35 C34 119.9(3) . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 C33 120.5(3) . . ?
C38 C37 C33 118.4(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 N3 122.2(3) . . ?
C38 C39 N3 118.4(3) . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
O15 C41 N3 126.5(4) . . ?
O15 C41 C44 127.0(4) . . ?
N3 C41 C44 106.5(3) . . ?
N3 C42 C43 102.9(3) . . ?
N3 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
N3 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C48 120.9(4) . . ?
C44 C43 C42 109.9(3) . . ?
C48 C43 C42 129.2(4) . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 C41 109.0(3) . . ?
C45 C44 C41 128.8(4) . . ?
C44 C45 C46 117.3(5) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 121.9(5) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C47 116.9(5) . . ?
C43 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
O16 C49 N4 119.9(4) . . ?
O16 C49 C50 120.2(4) . . ?
N4 C49 C50 119.9(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
C53 O17 H17 109.5 . . ?
C53 N5 C56 128.5(6) . . ?
C53 N5 C55 115.2(5) . . ?
C56 N5 C55 116.3(5) . . ?
N5 C53 O17 122.8(6) . . ?
N5 C53 C54 115.3(6) . . ?
O17 C53 C54 121.9(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Mn2 O1 C1 O2 121.2(7) . . . . ?
Mn1 O1 C1 O2 8.4(3) . . . . ?
Mn2 O1 C1 C5 -58.6(9) . . . . ?
Mn1 O1 C1 C5 -171.4(3) . . . . ?
Mn1 O2 C1 O1 -9.6(4) . . . . ?
Mn1 O2 C1 C5 170.2(3) . . . . ?
Mn2 O4 C2 O3 -21.6(6) 1_565 . . . ?
Mn2 O4 C2 C3 159.8(2) 1_565 . . . ?
Mn3 O3 C2 O4 24.7(6) 1_565 . . . ?
Mn3 O3 C2 C3 -156.6(3) 1_565 . . . ?
O4 C2 C3 C4 19.4(5) . . . . ?
O3 C2 C3 C4 -159.4(3) . . . . ?
O4 C2 C3 C8 -160.5(3) . . . . ?
O3 C2 C3 C8 20.8(5) . . . . ?
C8 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C3 C4 C5 C1 -178.3(3) . . . . ?
O1 C1 C5 C6 -2.7(5) . . . . ?
O2 C1 C5 C6 177.6(3) . . . . ?
O1 C1 C5 C4 177.5(3) . . . . ?
O2 C1 C5 C4 -2.3(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C1 C5 C6 C7 179.7(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C6 C7 N1 175.2(3) . . . . ?
C9 N1 C7 C8 -148.1(3) . . . . ?
C10 N1 C7 C8 36.6(5) . . . . ?
C9 N1 C7 C6 35.4(5) . . . . ?
C10 N1 C7 C6 -139.8(4) . . . . ?
C6 C7 C8 C3 1.6(5) . . . . ?
N1 C7 C8 C3 -174.9(3) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
C2 C3 C8 C7 179.5(3) . . . . ?
Mn3 O5 C9 N1 -155.4(3) . . . . ?
Mn3 O5 C9 C11 26.1(7) . . . . ?
C7 N1 C9 O5 10.6(6) . . . . ?
C10 N1 C9 O5 -173.8(3) . . . . ?
C7 N1 C9 C11 -170.6(3) . . . . ?
C10 N1 C9 C11 5.0(4) . . . . ?
C9 N1 C10 C12 -4.5(4) . . . . ?
C7 N1 C10 C12 171.3(3) . . . . ?
O5 C9 C11 C12 175.3(4) . . . . ?
N1 C9 C11 C12 -3.4(4) . . . . ?
O5 C9 C11 C16 -5.2(7) . . . . ?
N1 C9 C11 C16 176.1(4) . . . . ?
C16 C11 C12 C13 1.5(6) . . . . ?
C9 C11 C12 C13 -178.9(4) . . . . ?
C16 C11 C12 C10 -179.0(4) . . . . ?
C9 C11 C12 C10 0.6(4) . . . . ?
N1 C10 C12 C11 2.2(4) . . . . ?
N1 C10 C12 C13 -178.4(4) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C10 C12 C13 C14 179.0(4) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C9 C11 C16 C15 -179.8(4) . . . . ?
Mn2 O6 C17 O7 -4.1(4) . . . . ?
Mn2 O6 C17 C19 177.2(3) . . . . ?
Mn1 O7 C17 O6 -98.9(4) . . . . ?
Mn1 O7 C17 C19 79.8(4) . . . . ?
Mn3 O8 C18 O9 -56.8(7) 4_445 . . . ?
Mn3 O8 C18 C21 121.4(5) 4_445 . . . ?
Mn2 O9 C18 O8 8.4(5) 4_445 . . . ?
Mn2 O9 C18 C21 -169.8(2) 4_445 . . . ?
O6 C17 C19 C24 -160.3(3) . . . . ?
O7 C17 C19 C24 21.0(5) . . . . ?
O6 C17 C19 C20 22.7(5) . . . . ?
O7 C17 C19 C20 -156.0(3) . . . . ?
C24 C19 C20 C21 -4.6(5) . . . . ?
C17 C19 C20 C21 172.3(3) . . . . ?
C19 C20 C21 C22 3.8(5) . . . . ?
C19 C20 C21 C18 -174.2(3) . . . . ?
O8 C18 C21 C20 -13.1(5) . . . . ?
O9 C18 C21 C20 165.3(3) . . . . ?
O8 C18 C21 C22 168.9(3) . . . . ?
O9 C18 C21 C22 -12.8(5) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C18 C21 C22 C23 178.9(3) . . . . ?
C21 C22 C23 C24 -4.7(5) . . . . ?
C21 C22 C23 N2 176.3(3) . . . . ?
C26 N2 C23 C24 -172.1(3) . . . . ?
C25 N2 C23 C24 8.5(5) . . . . ?
C26 N2 C23 C22 7.0(5) . . . . ?
C25 N2 C23 C22 -172.5(3) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
C17 C19 C24 C23 -176.2(3) . . . . ?
C22 C23 C24 C19 3.9(5) . . . . ?
N2 C23 C24 C19 -177.1(3) . . . . ?
C26 N2 C25 C28 -1.7(4) . . . . ?
C23 N2 C25 C28 177.9(3) . . . . ?
C23 N2 C26 O10 1.1(6) . . . . ?
C25 N2 C26 O10 -179.4(4) . . . . ?
C23 N2 C26 C27 -178.5(3) . . . . ?
C25 N2 C26 C27 1.0(4) . . . . ?
O10 C26 C27 C28 -179.4(4) . . . . ?
N2 C26 C27 C28 0.2(4) . . . . ?
O10 C26 C27 C32 -2.0(7) . . . . ?
N2 C26 C27 C32 177.7(4) . . . . ?
C32 C27 C28 C29 -2.7(6) . . . . ?
C26 C27 C28 C29 175.0(3) . . . . ?
C32 C27 C28 C25 -178.9(3) . . . . ?
C26 C27 C28 C25 -1.3(4) . . . . ?
N2 C25 C28 C27 1.8(4) . . . . ?
N2 C25 C28 C29 -174.0(4) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C25 C28 C29 C30 176.0(4) . . . . ?
C28 C29 C30 C31 2.5(6) . . . . ?
C29 C30 C31 C32 -3.6(6) . . . . ?
C30 C31 C32 C27 1.5(6) . . . . ?
C28 C27 C32 C31 1.6(6) . . . . ?
C26 C27 C32 C31 -175.6(4) . . . . ?
Mn3 O12 C33 O11 11.3(4) . . . . ?
Mn3 O12 C33 C37 -166.2(3) . . . . ?
Mn3 O11 C33 O12 -12.4(4) . . . . ?
Mn3 O11 C33 C37 165.2(3) . . . . ?
Mn3 O13 C34 O14 -3.1(4) 4_545 . . . ?
Mn3 O13 C34 C35 175.7(2) 4_545 . . . ?
Mn2 O14 C34 O13 -79.9(6) 4_545 . . . ?
Mn2 O14 C34 C35 101.3(5) 4_545 . . . ?
O13 C34 C35 C40 -10.5(5) . . . . ?
O14 C34 C35 C40 168.3(3) . . . . ?
O13 C34 C35 C36 165.7(3) . . . . ?
O14 C34 C35 C36 -15.5(5) . . . . ?
C40 C35 C36 C37 -0.4(5) . . . . ?
C34 C35 C36 C37 -176.5(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C35 C36 C37 C33 173.8(3) . . . . ?
O12 C33 C37 C36 -3.2(6) . . . . ?
O11 C33 C37 C36 179.3(3) . . . . ?
Mn3 C33 C37 C36 -115.2(11) . . . . ?
O12 C33 C37 C38 170.8(4) . . . . ?
O11 C33 C37 C38 -6.8(5) . . . . ?
Mn3 C33 C37 C38 58.7(12) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
C33 C37 C38 C39 -172.9(3) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C37 C38 C39 N3 178.0(3) . . . . ?
C41 N3 C39 C40 3.9(6) . . . . ?
C42 N3 C39 C40 -175.8(3) . . . . ?
C41 N3 C39 C38 -175.6(3) . . . . ?
C42 N3 C39 C38 4.7(5) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
C34 C35 C40 C39 176.0(3) . . . . ?
C38 C39 C40 C35 1.1(5) . . . . ?
N3 C39 C40 C35 -178.4(3) . . . . ?
C39 N3 C41 O15 3.7(7) . . . . ?
C42 N3 C41 O15 -176.7(4) . . . . ?
C39 N3 C41 C44 -176.3(3) . . . . ?
C42 N3 C41 C44 3.4(4) . . . . ?
C41 N3 C42 C43 -2.8(4) . . . . ?
C39 N3 C42 C43 176.9(3) . . . . ?
N3 C42 C43 C44 1.1(4) . . . . ?
N3 C42 C43 C48 -178.6(4) . . . . ?
C48 C43 C44 C45 0.5(6) . . . . ?
C42 C43 C44 C45 -179.1(4) . . . . ?
C48 C43 C44 C41 -179.4(4) . . . . ?
C42 C43 C44 C41 0.9(4) . . . . ?
O15 C41 C44 C43 177.4(4) . . . . ?
N3 C41 C44 C43 -2.6(4) . . . . ?
O15 C41 C44 C45 -2.5(7) . . . . ?
N3 C41 C44 C45 177.4(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C41 C44 C45 C46 -179.8(4) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C45 C46 C47 C48 -1.4(7) . . . . ?
C44 C43 C48 C47 -1.7(6) . . . . ?
C42 C43 C48 C47 177.9(4) . . . . ?
C46 C47 C48 C43 2.1(7) . . . . ?
Mn1 O16 C49 N4 -173.9(3) . . . . ?
Mn1 O16 C49 C50 6.5(7) . . . . ?
C52 N4 C49 O16 3.6(6) . . . . ?
C51 N4 C49 O16 -178.3(4) . . . . ?
C52 N4 C49 C50 -176.9(4) . . . . ?
C51 N4 C49 C50 1.3(6) . . . . ?
C56 N5 C53 O17 178.1(5) . . . . ?
C55 N5 C53 O17 -2.4(7) . . . . ?
C56 N5 C53 C54 0.2(8) . . . . ?
C55 N5 C53 C54 179.6(4) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1470906'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 Mn N3 O6, 2(O)'
_chemical_formula_sum            'C26 H21 Mn N3 O8'
_chemical_formula_weight         558.37

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8593(12)
_cell_length_b                   9.9579(15)
_cell_length_c                   14.811(3)
_cell_angle_alpha                103.450(7)
_cell_angle_beta                 97.543(5)
_cell_angle_gamma                90.896(7)
_cell_volume                     1258.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2982
_cell_measurement_theta_min      2.3217
_cell_measurement_theta_max      27.5632

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   0.698
_exptl_transmission_factor_max   0.933
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13173
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5710
_reflns_number_gt                4866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+1.4412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5710
_refine_ls_number_parameters     354
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.65441(5) 0.87700(4) 0.65433(3) 0.03337(17) Uani 1 1 d . . . . .
O1 O 0.5725(3) 1.0535(2) 0.74986(18) 0.0512(6) Uani 1 1 d . . . . .
O1W O 0.4531(3) 0.8189(3) 0.54723(17) 0.0447(5) Uani 1 1 d . . . . .
H1WA H 0.4361 0.7289 0.5309 0.067 Uiso 1 1 d R U . . .
H1WB H 0.4653 0.8472 0.4967 0.067 Uiso 1 1 d R U . . .
O2 O 0.6255(3) 1.1109(2) 0.62328(17) 0.0454(6) Uani 1 1 d . . . . .
O2W O 0.6815(6) 1.4384(4) 0.4786(3) 0.0997(13) Uani 1 1 d . . . . .
O3 O 0.6665(4) 1.6280(3) 0.6426(2) 0.0586(7) Uani 1 1 d . . . . .
O4 O 0.5576(4) 1.7666(3) 0.7478(2) 0.0633(8) Uani 1 1 d . . . . .
O5A O 0.3069(9) 1.7008(7) 0.9728(5) 0.067(2) Uani 0.450(9) 1 d . . P A 1
O5B O 0.3035(8) 1.2641(6) 0.9714(5) 0.074(2) Uani 0.550(9) 1 d . . P A 2
N1 N 0.8986(3) 0.9109(3) 0.7296(2) 0.0453(7) Uani 1 1 d . . . . .
N2 N 0.8142(3) 0.8378(3) 0.5450(2) 0.0457(7) Uani 1 1 d . . . . .
N3 N 0.3280(3) 1.4697(3) 0.9334(2) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.5803(3) 1.1409(3) 0.7020(2) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.5336(3) 1.2855(3) 0.7413(2) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.5775(4) 1.3939(3) 0.7045(2) 0.0347(6) Uani 1 1 d . . . . .
H3 H 0.6329 1.3777 0.6542 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5374(4) 1.5268(3) 0.7441(2) 0.0365(6) Uani 1 1 d . . . . .
C5 C 0.5901(4) 1.6476(3) 0.7088(2) 0.0440(7) Uani 1 1 d . . . . .
C6 C 0.4533(4) 1.5510(3) 0.8180(2) 0.0385(7) Uani 1 1 d . . . . .
H6 H 0.4255 1.6404 0.8428 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4093(3) 1.4433(3) 0.8562(2) 0.0341(6) Uani 1 1 d . . . . .
C8 C 0.4514(3) 1.3100(3) 0.8170(2) 0.0335(6) Uani 1 1 d . . . . .
H8 H 0.4242 1.2368 0.8417 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2801(5) 1.3660(6) 0.9765(3) 0.0640(12) Uani 1 1 d . . . . .
C10 C 0.2823(5) 1.6048(6) 0.9761(3) 0.0641(12) Uani 1 1 d . . . . .
C11 C 0.1948(5) 1.5786(8) 1.0493(3) 0.087(2) Uani 1 1 d . . . . .
C12 C 0.1193(6) 1.6706(11) 1.1120(4) 0.144(4) Uani 1 1 d . . . . .
H12 H 0.1209 1.7638 1.1113 0.173 Uiso 1 1 calc R U . . .
C13 C 0.0460(8) 1.6274(11) 1.1722(5) 0.132(3) Uani 1 1 d D U . . .
H13 H -0.0053 1.6896 1.2132 0.159 Uiso 1 1 calc R U . . .
C14 C 0.0448(7) 1.4890(11) 1.1749(4) 0.129(3) Uani 1 1 d D U . . .
H14 H -0.0065 1.4599 1.2184 0.155 Uiso 1 1 calc R U . . .
C15 C 0.1185(6) 1.3934(12) 1.1141(4) 0.138(4) Uani 1 1 d . . . . .
H15 H 0.1180 1.3004 1.1154 0.165 Uiso 1 1 calc R U . . .
C16 C 0.1936(5) 1.4438(9) 1.0507(3) 0.087(2) Uani 1 1 d . . . . .
C17 C 0.9364(5) 0.9459(5) 0.8230(3) 0.0640(11) Uani 1 1 d . . . . .
H17 H 0.8590 0.9628 0.8603 0.077 Uiso 1 1 calc R U . . .
C18 C 1.0864(6) 0.9579(6) 0.8662(3) 0.0790(15) Uani 1 1 d . . . . .
H18 H 1.1087 0.9841 0.9311 0.095 Uiso 1 1 calc R U . . .
C19 C 1.1997(6) 0.9308(6) 0.8124(4) 0.0804(15) Uani 1 1 d . . . . .
H19 H 1.3009 0.9364 0.8399 0.096 Uiso 1 1 calc R U . . .
C20 C 1.1633(5) 0.8952(6) 0.7166(4) 0.0774(15) Uani 1 1 d . . . . .
H20 H 1.2395 0.8760 0.6784 0.093 Uiso 1 1 calc R U . . .
C21 C 1.0117(4) 0.8880(5) 0.6775(3) 0.0535(9) Uani 1 1 d . . . . .
C22 C 0.9645(4) 0.8544(5) 0.5740(3) 0.0571(10) Uani 1 1 d . . . . .
C23 C 1.0688(5) 0.8410(7) 0.5102(4) 0.0895(19) Uani 1 1 d . . . . .
H23 H 1.1727 0.8538 0.5316 0.107 Uiso 1 1 calc R U . . .
C24 C 1.0177(6) 0.8088(8) 0.4149(4) 0.105(2) Uani 1 1 d . . . . .
H24 H 1.0859 0.8030 0.3716 0.126 Uiso 1 1 calc R U . . .
C25 C 0.8647(6) 0.7857(9) 0.3860(3) 0.103(2) Uani 1 1 d . . . . .
H25 H 0.8269 0.7577 0.3226 0.124 Uiso 1 1 calc R U . . .
C26 C 0.7672(4) 0.8047(6) 0.4530(3) 0.0652(12) Uani 1 1 d . . . . .
H26 H 0.6629 0.7937 0.4327 0.078 Uiso 1 1 calc R U . . .
O3W O 0.3675(7) 2.0059(9) 1.0530(3) 0.173(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.185(2) . ?
Mn1 O1W 2.198(2) . ?
Mn1 O4 2.203(3) 1_545 ?
Mn1 N2 2.259(3) . ?
Mn1 N1 2.282(3) . ?
Mn1 O3 2.450(3) 1_545 ?
Mn1 O2 2.488(2) . ?
O1 C1 1.250(4) . ?
O1W H1WA 0.8772 . ?
O1W H1WB 0.8774 . ?
O2 C1 1.255(4) . ?
O3 C5 1.245(5) . ?
O3 Mn1 2.450(3) 1_565 ?
O4 C5 1.248(4) . ?
O4 Mn1 2.203(3) 1_565 ?
O5A C10 0.990(8) . ?
O5B C9 1.026(7) . ?
N1 C21 1.333(5) . ?
N1 C17 1.341(5) . ?
N2 C26 1.332(5) . ?
N2 C22 1.340(5) . ?
N3 C7 1.407(4) . ?
N3 C9 1.421(6) . ?
N3 C10 1.436(5) . ?
C1 C2 1.509(4) . ?
C2 C3 1.389(4) . ?
C2 C8 1.392(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.383(5) . ?
C4 C5 1.508(4) . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(4) . ?
C8 H8 0.9300 . ?
C9 C16 1.496(7) . ?
C10 C11 1.480(8) . ?
C11 C16 1.347(10) . ?
C11 C12 1.391(7) . ?
C12 C13 1.313(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9300 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1W 100.86(10) . . ?
O1 Mn1 O4 81.06(10) . 1_545 ?
O1W Mn1 O4 91.71(11) . 1_545 ?
O1 Mn1 N2 138.13(11) . . ?
O1W Mn1 N2 92.01(10) . . ?
O4 Mn1 N2 138.67(11) 1_545 . ?
O1 Mn1 N1 93.67(11) . . ?
O1W Mn1 N1 163.45(10) . . ?
O4 Mn1 N1 98.39(12) 1_545 . ?
N2 Mn1 N1 71.76(11) . . ?
O1 Mn1 O3 136.21(10) . 1_545 ?
O1W Mn1 O3 84.74(10) . 1_545 ?
O4 Mn1 O3 55.24(10) 1_545 1_545 ?
N2 Mn1 O3 84.18(11) . 1_545 ?
N1 Mn1 O3 90.26(11) . 1_545 ?
O1 Mn1 O2 55.37(8) . . ?
O1W Mn1 O2 84.36(9) . . ?
O4 Mn1 O2 134.26(9) 1_545 . ?
N2 Mn1 O2 87.07(10) . . ?
N1 Mn1 O2 97.66(10) . . ?
O3 Mn1 O2 165.75(9) 1_545 . ?
C1 O1 Mn1 98.6(2) . . ?
Mn1 O1W H1WA 111.1 . . ?
Mn1 O1W H1WB 111.0 . . ?
H1WA O1W H1WB 107.9 . . ?
C1 O2 Mn1 84.34(18) . . ?
C5 O3 Mn1 86.1(2) . 1_565 ?
C5 O4 Mn1 97.6(2) . 1_565 ?
C21 N1 C17 117.6(3) . . ?
C21 N1 Mn1 117.9(2) . . ?
C17 N1 Mn1 124.4(3) . . ?
C26 N2 C22 118.0(3) . . ?
C26 N2 Mn1 123.6(2) . . ?
C22 N2 Mn1 118.3(2) . . ?
C7 N3 C9 123.9(3) . . ?
C7 N3 C10 123.3(3) . . ?
C9 N3 C10 112.8(4) . . ?
O1 C1 O2 121.7(3) . . ?
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 120.1(3) . . ?
C3 C2 C8 120.5(3) . . ?
C3 C2 C1 120.1(3) . . ?
C8 C2 C1 119.4(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C6 C4 C3 120.7(3) . . ?
C6 C4 C5 119.0(3) . . ?
C3 C4 C5 120.2(3) . . ?
O3 C5 O4 120.9(3) . . ?
O3 C5 C4 120.0(3) . . ?
O4 C5 C4 119.1(3) . . ?
C4 C6 C7 120.9(3) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 N3 120.5(3) . . ?
C8 C7 N3 121.3(3) . . ?
C2 C8 C7 120.7(3) . . ?
C2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O5B C9 N3 134.3(5) . . ?
O5B C9 C16 121.8(6) . . ?
N3 C9 C16 103.4(5) . . ?
O5A C10 N3 135.9(6) . . ?
O5A C10 C11 120.3(6) . . ?
N3 C10 C11 103.2(5) . . ?
C16 C11 C12 119.8(7) . . ?
C16 C11 C10 110.8(4) . . ?
C12 C11 C10 129.5(8) . . ?
C13 C12 C11 120.7(10) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 116.5(9) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C11 C16 C15 121.6(7) . . ?
C11 C16 C9 109.8(5) . . ?
C15 C16 C9 128.6(8) . . ?
N1 C17 C18 122.6(4) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N1 C21 C20 122.4(4) . . ?
N1 C21 C22 115.7(3) . . ?
C20 C21 C22 121.9(4) . . ?
N2 C22 C23 121.2(4) . . ?
N2 C22 C21 116.1(3) . . ?
C23 C22 C21 122.8(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N2 C26 C25 123.7(4) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?

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 O1 C1 O2 0.2(4) . . . . ?
Mn1 O1 C1 C2 -179.8(2) . . . . ?
Mn1 O2 C1 O1 -0.2(3) . . . . ?
Mn1 O2 C1 C2 179.8(3) . . . . ?
O1 C1 C2 C3 162.7(3) . . . . ?
O2 C1 C2 C3 -17.3(4) . . . . ?
O1 C1 C2 C8 -14.8(4) . . . . ?
O2 C1 C2 C8 165.2(3) . . . . ?
C8 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C6 -0.9(5) . . . . ?
C2 C3 C4 C5 176.9(3) . . . . ?
Mn1 O3 C5 O4 -4.3(4) 1_565 . . . ?
Mn1 O3 C5 C4 176.7(3) 1_565 . . . ?
Mn1 O4 C5 O3 4.8(4) 1_565 . . . ?
Mn1 O4 C5 C4 -176.1(3) 1_565 . . . ?
C6 C4 C5 O3 179.7(3) . . . . ?
C3 C4 C5 O3 1.8(5) . . . . ?
C6 C4 C5 O4 0.6(5) . . . . ?
C3 C4 C5 O4 -177.2(3) . . . . ?
C3 C4 C6 C7 1.4(5) . . . . ?
C5 C4 C6 C7 -176.5(3) . . . . ?
C4 C6 C7 C8 -0.6(5) . . . . ?
C4 C6 C7 N3 177.9(3) . . . . ?
C9 N3 C7 C6 -179.6(3) . . . . ?
C10 N3 C7 C6 1.5(5) . . . . ?
C9 N3 C7 C8 -1.1(5) . . . . ?
C10 N3 C7 C8 180.0(3) . . . . ?
C3 C2 C8 C7 1.1(5) . . . . ?
C1 C2 C8 C7 178.6(3) . . . . ?
C6 C7 C8 C2 -0.7(4) . . . . ?
N3 C7 C8 C2 -179.2(3) . . . . ?
C7 N3 C9 O5B 10.9(10) . . . . ?
C10 N3 C9 O5B -170.0(8) . . . . ?
C7 N3 C9 C16 -177.4(3) . . . . ?
C10 N3 C9 C16 1.6(4) . . . . ?
C7 N3 C10 O5A -12.6(11) . . . . ?
C9 N3 C10 O5A 168.3(9) . . . . ?
C7 N3 C10 C11 177.1(3) . . . . ?
C9 N3 C10 C11 -2.0(4) . . . . ?
O5A C10 C11 C16 -170.6(7) . . . . ?
N3 C10 C11 C16 1.6(5) . . . . ?
O5A C10 C11 C12 9.4(10) . . . . ?
N3 C10 C11 C12 -178.4(5) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
C12 C13 C14 C15 -0.8(11) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C12 C11 C16 C15 -0.2(8) . . . . ?
C10 C11 C16 C15 179.8(4) . . . . ?
C12 C11 C16 C9 179.3(4) . . . . ?
C10 C11 C16 C9 -0.7(6) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C14 C15 C16 C9 -179.0(5) . . . . ?
O5B C9 C16 C11 172.5(7) . . . . ?
N3 C9 C16 C11 -0.5(5) . . . . ?
O5B C9 C16 C15 -8.1(10) . . . . ?
N3 C9 C16 C15 178.9(5) . . . . ?
C21 N1 C17 C18 -0.4(7) . . . . ?
Mn1 N1 C17 C18 176.2(4) . . . . ?
N1 C17 C18 C19 -1.3(9) . . . . ?
C17 C18 C19 C20 1.4(9) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C17 N1 C21 C20 2.0(7) . . . . ?
Mn1 N1 C21 C20 -174.9(4) . . . . ?
C17 N1 C21 C22 -177.9(4) . . . . ?
Mn1 N1 C21 C22 5.2(5) . . . . ?
C19 C20 C21 N1 -1.9(9) . . . . ?
C19 C20 C21 C22 178.0(5) . . . . ?
C26 N2 C22 C23 1.7(7) . . . . ?
Mn1 N2 C22 C23 -175.6(4) . . . . ?
C26 N2 C22 C21 -178.6(4) . . . . ?
Mn1 N2 C22 C21 4.2(5) . . . . ?
N1 C21 C22 N2 -6.2(6) . . . . ?
C20 C21 C22 N2 173.9(5) . . . . ?
N1 C21 C22 C23 173.6(5) . . . . ?
C20 C21 C22 C23 -6.3(8) . . . . ?
N2 C22 C23 C24 -0.6(10) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C22 C23 C24 C25 -2.4(12) . . . . ?
C23 C24 C25 C26 4.3(12) . . . . ?
C22 N2 C26 C25 0.4(8) . . . . ?
Mn1 N2 C26 C25 177.5(5) . . . . ?
C24 C25 C26 N2 -3.5(11) . . . . ?

_refine_diff_density_max         1.513
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1470907'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H19 Mn N3 O6'
_chemical_formula_sum            'C28 H19 Mn N3 O6'
_chemical_formula_weight         548.40

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7524(5)
_cell_length_b                   14.4645(5)
_cell_length_c                   15.5968(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.955(3)
_cell_angle_gamma                90
_cell_volume                     2381.54(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      3.0070
_cell_measurement_theta_max      28.0590

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8665
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             4022
_reflns_number_gt                3167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+2.0089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4022
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.33341(5) 0.39133(3) 0.53059(3) 0.02607(17) Uani 1 1 d . . . . .
O1 O 0.4394(3) 0.2887(2) 0.60366(16) 0.0517(8) Uani 1 1 d . . . . .
O1W O 0.3623(2) 0.49933(16) 0.44580(14) 0.0355(6) Uani 1 1 d . . . . .
H1WA H 0.4253 0.4868 0.4187 0.053 Uiso 1 1 d R U . . .
H1WB H 0.3808 0.5516 0.4746 0.053 Uiso 1 1 d R U . . .
O2 O 0.5898(3) 0.31608(18) 0.52784(16) 0.0502(7) Uani 1 1 d . . . . .
O3 O 0.4956(3) 0.0414(2) 0.82727(16) 0.0574(8) Uani 1 1 d . . . . .
O4 O 0.6842(2) -0.02678(17) 0.86250(14) 0.0397(6) Uani 1 1 d . . . . .
O5 O 1.0310(3) 0.0068(2) 0.77026(16) 0.0551(8) Uani 1 1 d . . . . .
N1 N 0.2843(3) 0.3024(2) 0.40947(17) 0.0333(7) Uani 1 1 d . . . . .
N2 N 0.1219(3) 0.37152(18) 0.50589(16) 0.0276(7) Uani 1 1 d . . . . .
N3 N 0.9393(3) 0.0877(2) 0.64590(18) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.5457(4) 0.2725(2) 0.5842(2) 0.0374(9) Uani 1 1 d . . . . .
C2 C 0.6052(4) 0.0273(3) 0.8172(2) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.6525(3) 0.0778(2) 0.7445(2) 0.0293(8) Uani 1 1 d . . . . .
C4 C 0.5773(4) 0.1463(2) 0.6978(2) 0.0328(8) Uani 1 1 d . . . . .
H4 H 0.4973 0.1588 0.7093 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6234(3) 0.1960(2) 0.6335(2) 0.0295(8) Uani 1 1 d . . . . .
C6 C 0.7417(3) 0.1753(2) 0.6164(2) 0.0318(8) Uani 1 1 d . . . . .
H6 H 0.7713 0.2075 0.5728 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8174(3) 0.1074(2) 0.6628(2) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.7702(3) 0.0586(2) 0.7273(2) 0.0338(9) Uani 1 1 d . . . . .
H8 H 0.8193 0.0126 0.7589 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9787(4) 0.1224(3) 0.5670(2) 0.0472(11) Uani 1 1 d . . . . .
H9A H 0.9838 0.1893 0.5674 0.057 Uiso 1 1 calc R U . . .
H9B H 0.9206 0.1025 0.5148 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0350(4) 0.0389(3) 0.6988(2) 0.0380(9) Uani 1 1 d . . . . .
C11 C 1.1391(4) 0.0328(3) 0.6498(2) 0.0407(9) Uani 1 1 d . . . . .
C12 C 1.1068(4) 0.0797(3) 0.5719(3) 0.0449(10) Uani 1 1 d . . . . .
C13 C 1.1890(5) 0.0803(3) 0.5129(3) 0.0620(13) Uani 1 1 d . . . . .
H13 H 1.1679 0.1111 0.4598 0.074 Uiso 1 1 calc R U . . .
C14 C 1.3030(5) 0.0339(3) 0.5354(3) 0.0694(14) Uani 1 1 d . . . . .
H14 H 1.3593 0.0340 0.4969 0.083 Uiso 1 1 calc R U . . .
C15 C 1.3351(4) -0.0126(4) 0.6137(3) 0.0679(14) Uani 1 1 d . . . . .
H15 H 1.4121 -0.0436 0.6273 0.081 Uiso 1 1 calc R U . . .
C16 C 1.2533(4) -0.0131(3) 0.6721(3) 0.0565(12) Uani 1 1 d . . . . .
H16 H 1.2747 -0.0437 0.7253 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3643(4) 0.2679(3) 0.3630(2) 0.0474(11) Uani 1 1 d . . . . .
H17 H 0.4504 0.2791 0.3816 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3261(5) 0.2155(3) 0.2877(3) 0.0596(13) Uani 1 1 d . . . . .
H18 H 0.3854 0.1923 0.2569 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2009(5) 0.1989(3) 0.2599(2) 0.0554(12) Uani 1 1 d . . . . .
H19 H 0.1738 0.1645 0.2095 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1117(4) 0.2334(3) 0.3071(2) 0.0435(10) Uani 1 1 d . . . . .
C21 C 0.1586(4) 0.2858(2) 0.3819(2) 0.0330(9) Uani 1 1 d . . . . .
C22 C 0.0728(3) 0.3218(2) 0.43349(19) 0.0284(8) Uani 1 1 d . . . . .
C23 C -0.0580(4) 0.3055(2) 0.4086(2) 0.0361(9) Uani 1 1 d . . . . .
C24 C -0.1023(4) 0.2509(3) 0.3323(3) 0.0511(11) Uani 1 1 d . . . . .
H24 H -0.1885 0.2394 0.3153 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0207(5) 0.2159(3) 0.2849(3) 0.0550(12) Uani 1 1 d . . . . .
H25 H -0.0519 0.1795 0.2364 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1379(4) 0.3420(3) 0.4607(2) 0.0430(10) Uani 1 1 d . . . . .
H26 H -0.2248 0.3321 0.4461 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0884(4) 0.3924(3) 0.5332(2) 0.0390(9) Uani 1 1 d . . . . .
H27 H -0.1406 0.4170 0.5686 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0418(3) 0.4061(2) 0.5527(2) 0.0312(8) Uani 1 1 d . . . . .
H28 H 0.0748 0.4416 0.6015 0.037 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 O1 2.076(3) . ?
Mn1 O4 2.083(2) 2_656 ?
Mn1 O1W 2.108(2) . ?
Mn1 N2 2.251(3) . ?
Mn1 N1 2.263(3) . ?
O1 C1 1.259(4) . ?
O1W H1WA 0.8829 . ?
O1W H1WB 0.8823 . ?
O2 C1 1.247(4) . ?
O3 C2 1.235(4) . ?
O4 C2 1.267(4) . ?
O4 Mn1 2.083(2) 2_646 ?
O5 C10 1.216(4) . ?
N1 C17 1.323(5) . ?
N1 C21 1.360(4) . ?
N2 C28 1.329(4) . ?
N2 C22 1.358(4) . ?
N3 C10 1.384(4) . ?
N3 C7 1.415(4) . ?
N3 C9 1.464(4) . ?
C1 C5 1.506(5) . ?
C2 C3 1.516(5) . ?
C3 C8 1.371(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(5) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(5) . ?
C8 H8 0.9300 . ?
C9 C12 1.498(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.473(5) . ?
C11 C12 1.376(5) . ?
C11 C16 1.382(5) . ?
C12 C13 1.392(5) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.406(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(5) . ?
C20 C25 1.423(6) . ?
C21 C22 1.433(5) . ?
C22 C23 1.406(5) . ?
C23 C26 1.393(5) . ?
C23 C24 1.432(5) . ?
C24 C25 1.349(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.365(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 95.23(10) . 2_656 ?
O1 Mn1 O1W 138.04(11) . . ?
O4 Mn1 O1W 97.32(10) 2_656 . ?
O1 Mn1 N2 115.76(11) . . ?
O4 Mn1 N2 88.09(10) 2_656 . ?
O1W Mn1 N2 104.55(9) . . ?
O1 Mn1 N1 93.93(11) . . ?
O4 Mn1 N1 161.61(11) 2_656 . ?
O1W Mn1 N1 86.35(10) . . ?
N2 Mn1 N1 73.57(10) . . ?
C1 O1 Mn1 115.5(2) . . ?
Mn1 O1W H1WA 111.5 . . ?
Mn1 O1W H1WB 111.2 . . ?
H1WA O1W H1WB 107.4 . . ?
C2 O4 Mn1 130.1(2) . 2_646 ?
C17 N1 C21 118.1(3) . . ?
C17 N1 Mn1 126.8(3) . . ?
C21 N1 Mn1 115.1(2) . . ?
C28 N2 C22 117.8(3) . . ?
C28 N2 Mn1 126.7(2) . . ?
C22 N2 Mn1 115.5(2) . . ?
C10 N3 C7 127.0(3) . . ?
C10 N3 C9 112.0(3) . . ?
C7 N3 C9 121.0(3) . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C5 118.9(4) . . ?
O1 C1 C5 117.1(3) . . ?
O3 C2 O4 125.9(3) . . ?
O3 C2 C3 118.7(3) . . ?
O4 C2 C3 115.5(3) . . ?
C8 C3 C4 120.5(3) . . ?
C8 C3 C2 120.1(3) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C1 120.2(3) . . ?
C4 C5 C1 120.4(3) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 N3 121.1(3) . . ?
C8 C7 N3 120.5(3) . . ?
C3 C8 C7 120.8(3) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N3 C9 C12 103.1(3) . . ?
N3 C9 H9A 111.2 . . ?
C12 C9 H9A 111.2 . . ?
N3 C9 H9B 111.2 . . ?
C12 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O5 C10 N3 126.2(3) . . ?
O5 C10 C11 128.0(4) . . ?
N3 C10 C11 105.9(3) . . ?
C12 C11 C16 121.5(4) . . ?
C12 C11 C10 109.8(3) . . ?
C16 C11 C10 128.7(4) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C9 108.9(3) . . ?
C13 C12 C9 131.0(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 118.6(4) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
N1 C17 C18 123.3(4) . . ?
N1 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 117.0(4) . . ?
C21 C20 C25 118.9(4) . . ?
C19 C20 C25 124.0(4) . . ?
N1 C21 C20 122.5(3) . . ?
N1 C21 C22 117.8(3) . . ?
C20 C21 C22 119.7(3) . . ?
N2 C22 C23 121.9(3) . . ?
N2 C22 C21 118.0(3) . . ?
C23 C22 C21 120.1(3) . . ?
C26 C23 C22 118.1(3) . . ?
C26 C23 C24 123.3(4) . . ?
C22 C23 C24 118.6(4) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C27 C26 C23 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C23 C26 H26 120.0 . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N2 C28 C27 123.9(3) . . ?
N2 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?

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 O1 C1 O2 2.9(5) . . . . ?
Mn1 O1 C1 C5 -177.8(2) . . . . ?
Mn1 O4 C2 O3 -1.5(5) 2_646 . . . ?
Mn1 O4 C2 C3 178.8(2) 2_646 . . . ?
O3 C2 C3 C8 -175.1(3) . . . . ?
O4 C2 C3 C8 4.7(5) . . . . ?
O3 C2 C3 C4 7.4(5) . . . . ?
O4 C2 C3 C4 -172.8(3) . . . . ?
C8 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 177.0(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C3 C4 C5 C1 -178.0(3) . . . . ?
O2 C1 C5 C6 0.3(5) . . . . ?
O1 C1 C5 C6 -179.1(3) . . . . ?
O2 C1 C5 C4 179.4(3) . . . . ?
O1 C1 C5 C4 0.0(5) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C1 C5 C6 C7 177.7(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C5 C6 C7 N3 -178.9(3) . . . . ?
C10 N3 C7 C6 163.8(3) . . . . ?
C9 N3 C7 C6 -14.0(5) . . . . ?
C10 N3 C7 C8 -16.0(5) . . . . ?
C9 N3 C7 C8 166.1(3) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
C2 C3 C8 C7 -177.3(3) . . . . ?
C6 C7 C8 C3 -0.4(5) . . . . ?
N3 C7 C8 C3 179.5(3) . . . . ?
C10 N3 C9 C12 6.3(4) . . . . ?
C7 N3 C9 C12 -175.6(3) . . . . ?
C7 N3 C10 O5 -2.3(6) . . . . ?
C9 N3 C10 O5 175.8(4) . . . . ?
C7 N3 C10 C11 176.6(3) . . . . ?
C9 N3 C10 C11 -5.4(4) . . . . ?
O5 C10 C11 C12 -179.0(4) . . . . ?
N3 C10 C11 C12 2.1(4) . . . . ?
O5 C10 C11 C16 2.5(7) . . . . ?
N3 C10 C11 C16 -176.3(4) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C16 C11 C12 C9 -179.6(4) . . . . ?
C10 C11 C12 C9 1.8(5) . . . . ?
N3 C9 C12 C11 -4.7(4) . . . . ?
N3 C9 C12 C13 174.4(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C9 C12 C13 C14 -179.8(4) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C11 0.7(7) . . . . ?
C12 C11 C16 C15 -1.1(6) . . . . ?
C10 C11 C16 C15 177.3(4) . . . . ?
C21 N1 C17 C18 -0.1(6) . . . . ?
Mn1 N1 C17 C18 -178.3(3) . . . . ?
N1 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C18 C19 C20 C25 -177.1(4) . . . . ?
C17 N1 C21 C20 0.3(5) . . . . ?
Mn1 N1 C21 C20 178.8(3) . . . . ?
C17 N1 C21 C22 178.8(3) . . . . ?
Mn1 N1 C21 C22 -2.8(4) . . . . ?
C19 C20 C21 N1 -0.7(5) . . . . ?
C25 C20 C21 N1 177.3(3) . . . . ?
C19 C20 C21 C22 -179.1(3) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C28 N2 C22 C23 -1.0(5) . . . . ?
Mn1 N2 C22 C23 -178.6(2) . . . . ?
C28 N2 C22 C21 178.9(3) . . . . ?
Mn1 N2 C22 C21 1.3(4) . . . . ?
N1 C21 C22 N2 1.0(4) . . . . ?
C20 C21 C22 N2 179.5(3) . . . . ?
N1 C21 C22 C23 -179.1(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
N2 C22 C23 C26 0.0(5) . . . . ?
C21 C22 C23 C26 -179.9(3) . . . . ?
N2 C22 C23 C24 -178.8(3) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C26 C23 C24 C25 -179.0(4) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C20 -1.5(6) . . . . ?
C21 C20 C25 C24 2.2(6) . . . . ?
C19 C20 C25 C24 -179.9(4) . . . . ?
C22 C23 C26 C27 0.4(5) . . . . ?
C24 C23 C26 C27 179.1(3) . . . . ?
C23 C26 C27 C28 0.2(5) . . . . ?
C22 N2 C28 C27 1.7(5) . . . . ?
Mn1 N2 C28 C27 179.0(2) . . . . ?
C26 C27 C28 N2 -1.3(5) . . . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1470908'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H19 Mn N2 O7, H2 O'
_chemical_formula_sum            'C22 H21 Mn N2 O8'
_chemical_formula_weight         496.35

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.088(3)
_cell_length_b                   10.160(3)
_cell_length_c                   13.027(4)
_cell_angle_alpha                97.791(2)
_cell_angle_beta                 106.850(3)
_cell_angle_gamma                114.222(3)
_cell_volume                     1114.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3461
_cell_measurement_theta_min      2.3511
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13766
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5006
_reflns_number_gt                4633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.2605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5006
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.92622(2) 0.74984(2) 0.03078(2) 0.02814(9) Uani 1 1 d . . . . .
O1 O 1.07264(14) 0.83498(15) -0.06661(12) 0.0439(3) Uani 1 1 d . . . . .
O1W O 0.78753(14) 0.51782(13) -0.07294(11) 0.0422(3) Uani 1 1 d . . . . .
H1WA H 0.6883 0.4912 -0.0947 0.063 Uiso 1 1 d R U . . .
H1WB H 0.8063 0.4590 -0.0356 0.063 Uiso 1 1 d R U . . .
O2 O 1.17012(13) 0.72298(13) 0.04057(10) 0.0365(3) Uani 1 1 d . . . . .
O2W O 1.04179(14) 0.98142(13) 0.14281(10) 0.0392(3) Uani 1 1 d . . . . .
H2WA H 1.0587 0.9803 0.2115 0.059 Uiso 1 1 d R U . . .
H2WB H 0.9826 1.0231 0.1244 0.059 Uiso 1 1 d R U . . .
O3 O 1.68645(15) 0.74640(17) 0.04759(12) 0.0484(3) Uani 1 1 d . . . . .
O4 O 1.75365(13) 0.79403(14) -0.09342(11) 0.0398(3) Uani 1 1 d . . . . .
O5 O 1.13635(15) 0.9220(2) -0.38102(12) 0.0615(4) Uani 1 1 d . . . . .
N1 N 0.95864(15) 0.68170(15) 0.18906(10) 0.0320(3) Uani 1 1 d . . . . .
N2 N 1.40096(15) 0.99031(16) -0.30141(11) 0.0334(3) Uani 1 1 d . . . . .
C1 C 1.17362(16) 0.79172(16) -0.03227(12) 0.0285(3) Uani 1 1 d . . . . .
C2 C 1.66317(17) 0.78158(17) -0.04133(14) 0.0332(3) Uani 1 1 d . . . . .
C3 C 1.41654(16) 0.78600(16) -0.04085(12) 0.0280(3) Uani 1 1 d . . . . .
H3 H 1.4216 0.7431 0.0180 0.034 Uiso 1 1 calc R U . . .
C4 C 1.29628(16) 0.82215(15) -0.08216(12) 0.0265(3) Uani 1 1 d . . . . .
C5 C 1.28990(16) 0.88905(17) -0.16845(12) 0.0289(3) Uani 1 1 d . . . . .
H5 H 1.2104 0.9148 -0.1945 0.035 Uiso 1 1 calc R U . . .
C6 C 1.40210(16) 0.91764(17) -0.21606(12) 0.0285(3) Uani 1 1 d . . . . .
C7 C 1.52074(17) 0.87843(17) -0.17602(12) 0.0303(3) Uani 1 1 d . . . . .
H7 H 1.5949 0.8953 -0.2084 0.036 Uiso 1 1 calc R U . . .
C8 C 1.52893(16) 0.81436(16) -0.08801(12) 0.0283(3) Uani 1 1 d . . . . .
C9 C 1.27078(19) 0.9904(2) -0.37466(13) 0.0377(3) Uani 1 1 d . . . . .
C10 C 1.54666(19) 1.0850(2) -0.31528(14) 0.0417(4) Uani 1 1 d . . . . .
H10A H 1.5936 1.0255 -0.3376 0.050 Uiso 1 1 calc R U . . .
H10B H 1.6226 1.1650 -0.2467 0.050 Uiso 1 1 calc R U . . .
C11 C 1.4898(2) 1.1475(2) -0.40709(14) 0.0416(4) Uani 1 1 d . . . . .
C12 C 1.3289(2) 1.0892(2) -0.44236(13) 0.0376(3) Uani 1 1 d . . . . .
C13 C 1.2452(2) 1.1256(2) -0.52824(15) 0.0491(4) Uani 1 1 d . . . . .
H13 H 1.1364 1.0844 -0.5524 0.059 Uiso 1 1 calc R U . . .
C14 C 1.3287(3) 1.2253(3) -0.57689(17) 0.0599(5) Uani 1 1 d . . . . .
H14 H 1.2757 1.2523 -0.6343 0.072 Uiso 1 1 calc R U . . .
C15 C 1.4897(3) 1.2847(3) -0.5408(2) 0.0681(6) Uani 1 1 d . . . . .
H15 H 1.5439 1.3520 -0.5740 0.082 Uiso 1 1 calc R U . . .
C16 C 1.5729(3) 1.2461(3) -0.45573(19) 0.0628(6) Uani 1 1 d . . . . .
H16 H 1.6814 1.2856 -0.4324 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9245(2) 0.7388(2) 0.26986(14) 0.0433(4) Uani 1 1 d . . . . .
H17 H 0.9067 0.8212 0.2661 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9144(3) 0.6814(3) 0.35889(16) 0.0541(5) Uani 1 1 d . . . . .
H18 H 0.8906 0.7253 0.4136 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9396(2) 0.5583(2) 0.36680(15) 0.0465(4) Uani 1 1 d . . . . .
C20 C 0.9827(2) 0.5039(2) 0.28606(14) 0.0431(4) Uani 1 1 d . . . . .
H20 H 1.0065 0.4250 0.2901 0.052 Uiso 1 1 calc R U . . .
C21 C 0.9904(2) 0.56738(18) 0.19935(13) 0.0377(3) Uani 1 1 d . . . . .
H21 H 1.0190 0.5289 0.1455 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9221(3) 0.4856(3) 0.45938(18) 0.0635(6) Uani 1 1 d . . . . .
H22A H 0.8724 0.5250 0.4992 0.076 Uiso 1 1 calc R U . . .
H22B H 0.8543 0.3776 0.4267 0.076 Uiso 1 1 calc R U . . .
O3W O 0.4698(2) 0.3880(3) -0.17785(19) 0.0942(7) Uani 1 1 d G . . . .
H3WA H 0.4230 0.3765 -0.1324 0.141 Uiso 1 1 d G U . . .
H3WB H 0.4323 0.4255 -0.2257 0.141 Uiso 1 1 d G 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 O1W 2.1619(13) . ?
Mn1 O2W 2.2038(13) . ?
Mn1 O1 2.2079(12) . ?
Mn1 N1 2.2404(13) . ?
Mn1 O4 2.2485(12) 1_455 ?
Mn1 O3 2.4779(15) 1_455 ?
O1 C1 1.2600(19) . ?
O1W H1WA 0.8649 . ?
O1W H1WB 0.8646 . ?
O2 C1 1.2522(18) . ?
O2W H2WA 0.8636 . ?
O2W H2WB 0.8634 . ?
O3 C2 1.244(2) . ?
O3 Mn1 2.4779(15) 1_655 ?
O4 C2 1.2638(19) . ?
O4 Mn1 2.2484(13) 1_655 ?
O5 C9 1.214(2) . ?
N1 C17 1.331(2) . ?
N1 C21 1.339(2) . ?
N2 C9 1.382(2) . ?
N2 C6 1.4155(19) . ?
N2 C10 1.469(2) . ?
C1 C4 1.5020(19) . ?
C2 C8 1.504(2) . ?
C3 C8 1.389(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(2) . ?
C5 C6 1.391(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(2) . ?
C7 C8 1.392(2) . ?
C7 H7 0.9300 . ?
C9 C12 1.478(2) . ?
C10 C11 1.507(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.378(3) . ?
C11 C12 1.379(2) . ?
C12 C13 1.387(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 C22 1.513(2) . ?
C20 C21 1.380(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C22 1.499(4) 2_766 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8501 . ?

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
O1W Mn1 O2W 172.65(5) . . ?
O1W Mn1 O1 97.82(5) . . ?
O2W Mn1 O1 88.78(5) . . ?
O1W Mn1 N1 92.33(5) . . ?
O2W Mn1 N1 85.10(5) . . ?
O1 Mn1 N1 135.89(5) . . ?
O1W Mn1 O4 85.70(5) . 1_455 ?
O2W Mn1 O4 91.83(5) . 1_455 ?
O1 Mn1 O4 83.82(5) . 1_455 ?
N1 Mn1 O4 139.92(5) . 1_455 ?
O1W Mn1 O3 89.82(5) . 1_455 ?
O2W Mn1 O3 83.11(5) . 1_455 ?
O1 Mn1 O3 137.23(4) . 1_455 ?
N1 Mn1 O3 85.27(5) . 1_455 ?
O4 Mn1 O3 54.73(4) 1_455 1_455 ?
C1 O1 Mn1 100.71(9) . . ?
Mn1 O1W H1WA 110.4 . . ?
Mn1 O1W H1WB 110.2 . . ?
H1WA O1W H1WB 108.6 . . ?
Mn1 O2W H2WA 110.3 . . ?
Mn1 O2W H2WB 110.0 . . ?
H2WA O2W H2WB 108.6 . . ?
C2 O3 Mn1 87.02(9) . 1_655 ?
C2 O4 Mn1 97.23(10) . 1_655 ?
C17 N1 C21 117.13(13) . . ?
C17 N1 Mn1 120.72(11) . . ?
C21 N1 Mn1 121.45(10) . . ?
C9 N2 C6 125.78(13) . . ?
C9 N2 C10 112.50(13) . . ?
C6 N2 C10 121.59(12) . . ?
O2 C1 O1 120.64(13) . . ?
O2 C1 C4 120.89(13) . . ?
O1 C1 C4 118.46(13) . . ?
O3 C2 O4 120.93(14) . . ?
O3 C2 C8 120.79(14) . . ?
O4 C2 C8 118.27(14) . . ?
C8 C3 C4 119.56(13) . . ?
C8 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.48(13) . . ?
C5 C4 C1 119.33(13) . . ?
C3 C4 C1 120.18(13) . . ?
C4 C5 C6 120.20(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.20(13) . . ?
C5 C6 N2 121.13(13) . . ?
C7 C6 N2 119.63(13) . . ?
C8 C7 C6 120.53(13) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C3 C8 C7 119.99(13) . . ?
C3 C8 C2 120.18(13) . . ?
C7 C8 C2 119.78(13) . . ?
O5 C9 N2 126.10(16) . . ?
O5 C9 C12 127.72(15) . . ?
N2 C9 C12 106.18(14) . . ?
N2 C10 C11 102.48(13) . . ?
N2 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
N2 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C16 C11 C12 120.60(17) . . ?
C16 C11 C10 129.94(18) . . ?
C12 C11 C10 109.46(14) . . ?
C11 C12 C13 121.58(17) . . ?
C11 C12 C9 109.35(14) . . ?
C13 C12 C9 129.06(17) . . ?
C14 C13 C12 117.88(19) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C15 C14 C13 120.48(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.0(2) . . ?
C11 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N1 C17 C18 122.98(17) . . ?
N1 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 119.97(17) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 116.96(15) . . ?
C20 C19 C22 120.70(19) . . ?
C18 C19 C22 122.34(19) . . ?
C21 C20 C19 119.63(16) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N1 C21 C20 123.17(15) . . ?
N1 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C22 C22 C19 111.8(2) 2_766 . ?
C22 C22 H22A 109.3 2_766 . ?
C19 C22 H22A 109.3 . . ?
C22 C22 H22B 109.3 2_766 . ?
C19 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
H3WA O3W H3WB 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 O1 C1 O2 -1.33(17) . . . . ?
Mn1 O1 C1 C4 177.62(11) . . . . ?
Mn1 O3 C2 O4 2.82(16) 1_655 . . . ?
Mn1 O3 C2 C8 -175.57(13) 1_655 . . . ?
Mn1 O4 C2 O3 -3.13(18) 1_655 . . . ?
Mn1 O4 C2 C8 175.30(11) 1_655 . . . ?
C8 C3 C4 C5 -1.3(2) . . . . ?
C8 C3 C4 C1 179.81(13) . . . . ?
O2 C1 C4 C5 175.42(14) . . . . ?
O1 C1 C4 C5 -3.5(2) . . . . ?
O2 C1 C4 C3 -5.7(2) . . . . ?
O1 C1 C4 C3 175.34(14) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C1 C4 C5 C6 -179.76(13) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C4 C5 C6 N2 -177.84(13) . . . . ?
C9 N2 C6 C5 -25.5(2) . . . . ?
C10 N2 C6 C5 150.00(16) . . . . ?
C9 N2 C6 C7 156.68(16) . . . . ?
C10 N2 C6 C7 -27.8(2) . . . . ?
C5 C6 C7 C8 -1.3(2) . . . . ?
N2 C6 C7 C8 176.51(14) . . . . ?
C4 C3 C8 C7 0.0(2) . . . . ?
C4 C3 C8 C2 177.59(13) . . . . ?
C6 C7 C8 C3 1.4(2) . . . . ?
C6 C7 C8 C2 -176.27(13) . . . . ?
O3 C2 C8 C3 -8.8(2) . . . . ?
O4 C2 C8 C3 172.80(14) . . . . ?
O3 C2 C8 C7 168.87(15) . . . . ?
O4 C2 C8 C7 -9.6(2) . . . . ?
C6 N2 C9 O5 -4.1(3) . . . . ?
C10 N2 C9 O5 180.00(19) . . . . ?
C6 N2 C9 C12 176.03(14) . . . . ?
C10 N2 C9 C12 0.15(19) . . . . ?
C9 N2 C10 C11 0.95(19) . . . . ?
C6 N2 C10 C11 -175.13(14) . . . . ?
N2 C10 C11 C16 178.9(2) . . . . ?
N2 C10 C11 C12 -1.8(2) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 C13 -178.59(17) . . . . ?
C16 C11 C12 C9 -178.60(19) . . . . ?
C10 C11 C12 C9 2.0(2) . . . . ?
O5 C9 C12 C11 178.8(2) . . . . ?
N2 C9 C12 C11 -1.3(2) . . . . ?
O5 C9 C12 C13 -0.6(3) . . . . ?
N2 C9 C12 C13 179.28(18) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C9 C12 C13 C14 178.20(19) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C10 C11 C16 C15 179.4(2) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C21 N1 C17 C18 -2.8(3) . . . . ?
Mn1 N1 C17 C18 167.71(16) . . . . ?
N1 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 3.5(3) . . . . ?
C17 C18 C19 C22 -176.9(2) . . . . ?
C18 C19 C20 C21 -3.5(3) . . . . ?
C22 C19 C20 C21 176.84(18) . . . . ?
C17 N1 C21 C20 2.8(3) . . . . ?
Mn1 N1 C21 C20 -167.70(13) . . . . ?
C19 C20 C21 N1 0.4(3) . . . . ?
C20 C19 C22 C22 69.7(4) . . . 2_766 ?
C18 C19 C22 C22 -109.9(3) . . . 2_766 ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1470909'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 Mn N2 O5'
_chemical_formula_sum            'C21 H13 Mn N2 O5'
_chemical_formula_weight         428.27

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7818(7)
_cell_length_b                   12.9471(6)
_cell_length_c                   13.4939(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.008(4)
_cell_angle_gamma                90
_cell_volume                     1650.65(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3777
_cell_measurement_theta_min      2.1556
_cell_measurement_theta_max      27.5050

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             987
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.3000
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12176
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3766
_reflns_number_gt                2988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3766
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.57736(3) 0.92697(2) 0.60767(2) 0.01925(10) Uani 1 1 d . . . . .
O1 O 0.83050(17) 0.90999(12) 0.65029(14) 0.0344(4) Uani 1 1 d . . . . .
O2 O 0.72113(15) 1.05786(12) 0.64911(12) 0.0257(3) Uani 1 1 d . . . . .
O3 O 1.33042(18) 0.91325(12) 0.61204(14) 0.0341(4) Uani 1 1 d . . . . .
O4 O 1.41091(15) 1.05536(12) 0.55934(11) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.91059(16) 1.37151(12) 0.72788(12) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.55728(19) 0.76445(14) 0.56211(14) 0.0232(4) Uani 1 1 d . . . . .
N2 N 1.08230(18) 1.33652(13) 0.64014(14) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.8317(2) 1.00617(17) 0.64899(15) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.9617(2) 1.06394(16) 0.64183(15) 0.0200(4) Uani 1 1 d . . . . .
C3 C 1.0782(2) 1.01046(16) 0.62654(15) 0.0198(4) Uani 1 1 d . . . . .
H3 H 1.0792 0.9386 0.6270 0.024 Uiso 1 1 calc R U . . .
C4 C 1.3171(2) 1.00683(17) 0.59181(15) 0.0208(4) Uani 1 1 d . . . . .
C5 C 1.1930(2) 1.06540(16) 0.61060(15) 0.0191(4) Uani 1 1 d . . . . .
C6 C 1.1936(2) 1.17256(16) 0.61400(15) 0.0200(4) Uani 1 1 d . . . . .
H6 H 1.2702 1.2089 0.6026 0.024 Uiso 1 1 calc R U . . .
C7 C 1.0794(2) 1.22646(16) 0.63448(15) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.9623(2) 1.17116(16) 0.64503(15) 0.0213(4) Uani 1 1 d . . . . .
H8 H 0.8836 1.2063 0.6543 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0000(2) 1.39929(16) 0.68273(15) 0.0206(4) Uani 1 1 d . . . . .
C10 C 1.1831(3) 1.39666(18) 0.5994(2) 0.0309(5) Uani 1 1 d . . . . .
H10A H 1.1721 1.3820 0.5273 0.037 Uiso 1 1 calc R U . . .
H10B H 1.2799 1.3821 0.6370 0.037 Uiso 1 1 calc R U . . .
C11 C 1.1440(2) 1.50609(17) 0.61505(18) 0.0277(5) Uani 1 1 d . . . . .
C12 C 1.0372(2) 1.50668(16) 0.66495(15) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.9805(2) 1.59762(17) 0.69091(17) 0.0259(5) Uani 1 1 d . . . . .
H13 H 0.9091 1.5968 0.7250 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0336(3) 1.69021(18) 0.66439(19) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.9967 1.7526 0.6799 0.039 Uiso 1 1 calc R U . . .
C15 C 1.1419(3) 1.69001(19) 0.6146(2) 0.0398(6) Uani 1 1 d . . . . .
H15 H 1.1769 1.7525 0.5977 0.048 Uiso 1 1 calc R U . . .
C16 C 1.1981(3) 1.5988(2) 0.5901(2) 0.0427(7) Uani 1 1 d . . . . .
H16 H 1.2710 1.5994 0.5574 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6282(2) 0.69137(17) 0.62299(17) 0.0276(5) Uani 1 1 d . . . . .
H17 H 0.6932 0.7111 0.6833 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6100(2) 0.58709(17) 0.60111(16) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.6617 0.5384 0.6463 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5141(2) 0.55573(15) 0.51116(15) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.4459(2) 0.63301(17) 0.44480(17) 0.0272(5) Uani 1 1 d . . . . .
H20 H 0.3856 0.6157 0.3816 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4681(2) 0.73531(17) 0.47308(17) 0.0285(5) Uani 1 1 d . . . . .
H21 H 0.4194 0.7859 0.4289 0.034 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 O2 2.1805(15) . ?
Mn1 N1 2.1867(18) . ?
Mn1 O4 2.2974(15) 3_776 ?
Mn1 O4 2.2999(15) 1_455 ?
Mn1 O5 2.3061(15) 2_646 ?
Mn1 O1 2.4027(16) . ?
Mn1 O3 2.4379(17) 1_455 ?
Mn1 C1 2.614(2) . ?
O1 C1 1.245(3) . ?
O2 C1 1.272(2) . ?
O3 C4 1.241(3) . ?
O3 Mn1 2.4380(17) 1_655 ?
O4 C4 1.279(3) . ?
O4 Mn1 2.2973(15) 3_776 ?
O4 Mn1 2.2999(15) 1_655 ?
O5 C9 1.242(2) . ?
O5 Mn1 2.3062(15) 2_656 ?
N1 C17 1.325(3) . ?
N1 C21 1.343(3) . ?
N2 C9 1.371(3) . ?
N2 C7 1.427(3) . ?
N2 C10 1.470(3) . ?
C1 C2 1.500(3) . ?
C2 C8 1.389(3) . ?
C2 C3 1.394(3) . ?
C3 C5 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.507(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.404(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9300 . ?
C9 C12 1.473(3) . ?
C10 C11 1.497(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.381(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(3) . ?
C19 C19 1.485(4) 3_666 ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

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 N1 145.58(6) . . ?
O2 Mn1 O4 88.94(6) . 3_776 ?
N1 Mn1 O4 81.01(6) . 3_776 ?
O2 Mn1 O4 82.72(6) . 1_455 ?
N1 Mn1 O4 127.61(6) . 1_455 ?
O4 Mn1 O4 82.03(6) 3_776 1_455 ?
O2 Mn1 O5 97.26(6) . 2_646 ?
N1 Mn1 O5 87.10(6) . 2_646 ?
O4 Mn1 O5 166.36(5) 3_776 2_646 ?
O4 Mn1 O5 110.73(5) 1_455 2_646 ?
O2 Mn1 O1 56.87(5) . . ?
N1 Mn1 O1 89.50(6) . . ?
O4 Mn1 O1 86.20(6) 3_776 . ?
O4 Mn1 O1 138.08(5) 1_455 . ?
O5 Mn1 O1 87.05(6) 2_646 . ?
O2 Mn1 O3 128.88(6) . 1_455 ?
N1 Mn1 O3 85.37(6) . 1_455 ?
O4 Mn1 O3 109.42(6) 3_776 1_455 ?
O4 Mn1 O3 55.00(5) 1_455 1_455 ?
O5 Mn1 O3 76.00(6) 2_646 1_455 ?
O1 Mn1 O3 162.50(6) . 1_455 ?
O2 Mn1 C1 29.01(6) . . ?
N1 Mn1 C1 116.66(7) . . ?
O4 Mn1 C1 83.32(6) 3_776 . ?
O4 Mn1 C1 109.98(6) 1_455 . ?
O5 Mn1 C1 96.21(6) 2_646 . ?
O1 Mn1 C1 28.35(6) . . ?
O3 Mn1 C1 156.58(6) 1_455 . ?
C1 O1 Mn1 85.29(12) . . ?
C1 O2 Mn1 94.75(13) . . ?
C4 O3 Mn1 88.37(13) . 1_655 ?
C4 O4 Mn1 127.39(13) . 3_776 ?
C4 O4 Mn1 93.77(12) . 1_655 ?
Mn1 O4 Mn1 97.97(5) 3_776 1_655 ?
C9 O5 Mn1 121.00(14) . 2_656 ?
C17 N1 C21 117.93(19) . . ?
C17 N1 Mn1 121.22(14) . . ?
C21 N1 Mn1 120.80(14) . . ?
C9 N2 C7 127.50(17) . . ?
C9 N2 C10 111.49(17) . . ?
C7 N2 C10 121.00(17) . . ?
O1 C1 O2 121.00(19) . . ?
O1 C1 C2 120.70(19) . . ?
O2 C1 C2 118.22(19) . . ?
O1 C1 Mn1 66.37(11) . . ?
O2 C1 Mn1 56.24(10) . . ?
C2 C1 Mn1 163.30(14) . . ?
C8 C2 C3 120.26(19) . . ?
C8 C2 C1 119.57(18) . . ?
C3 C2 C1 120.08(19) . . ?
C5 C3 C2 119.49(19) . . ?
C5 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O3 C4 O4 120.73(19) . . ?
O3 C4 C5 119.81(19) . . ?
O4 C4 C5 119.39(19) . . ?
C6 C5 C3 120.15(18) . . ?
C6 C5 C4 120.77(18) . . ?
C3 C5 C4 119.07(19) . . ?
C5 C6 C7 120.41(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 118.91(19) . . ?
C8 C7 N2 120.99(18) . . ?
C6 C7 N2 120.05(18) . . ?
C2 C8 C7 120.60(19) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
O5 C9 N2 126.8(2) . . ?
O5 C9 C12 126.07(19) . . ?
N2 C9 C12 107.13(17) . . ?
N2 C10 C11 103.19(17) . . ?
N2 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
N2 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C16 119.8(2) . . ?
C12 C11 C10 109.08(19) . . ?
C16 C11 C10 131.1(2) . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 C9 108.92(19) . . ?
C13 C12 C9 129.0(2) . . ?
C12 C13 C14 117.9(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
N1 C17 C18 123.2(2) . . ?
N1 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 117.05(19) . . ?
C18 C19 C19 120.6(2) . 3_666 ?
C20 C19 C19 122.3(2) . 3_666 ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N1 C21 C20 122.4(2) . . ?
N1 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?

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 O1 C1 O2 13.90(19) . . . . ?
Mn1 O1 C1 C2 -162.96(17) . . . . ?
Mn1 O2 C1 O1 -15.3(2) . . . . ?
Mn1 O2 C1 C2 161.58(15) . . . . ?
O1 C1 C2 C8 -177.2(2) . . . . ?
O2 C1 C2 C8 5.9(3) . . . . ?
Mn1 C1 C2 C8 71.9(6) . . . . ?
O1 C1 C2 C3 6.2(3) . . . . ?
O2 C1 C2 C3 -170.73(18) . . . . ?
Mn1 C1 C2 C3 -104.7(5) . . . . ?
C8 C2 C3 C5 -2.4(3) . . . . ?
C1 C2 C3 C5 174.13(18) . . . . ?
Mn1 O3 C4 O4 14.32(19) 1_655 . . . ?
Mn1 O3 C4 C5 -162.58(16) 1_655 . . . ?
Mn1 O4 C4 O3 87.8(2) 3_776 . . . ?
Mn1 O4 C4 O3 -15.2(2) 1_655 . . . ?
Mn1 O4 C4 C5 -95.3(2) 3_776 . . . ?
Mn1 O4 C4 C5 161.69(15) 1_655 . . . ?
C2 C3 C5 C6 2.5(3) . . . . ?
C2 C3 C5 C4 -178.65(18) . . . . ?
O3 C4 C5 C6 163.4(2) . . . . ?
O4 C4 C5 C6 -13.5(3) . . . . ?
O3 C4 C5 C3 -15.4(3) . . . . ?
O4 C4 C5 C3 167.69(18) . . . . ?
C3 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 C7 -178.16(18) . . . . ?
C5 C6 C7 C8 -3.9(3) . . . . ?
C5 C6 C7 N2 178.58(18) . . . . ?
C9 N2 C7 C8 19.7(3) . . . . ?
C10 N2 C7 C8 -161.5(2) . . . . ?
C9 N2 C7 C6 -162.82(19) . . . . ?
C10 N2 C7 C6 16.0(3) . . . . ?
C3 C2 C8 C7 -0.9(3) . . . . ?
C1 C2 C8 C7 -177.46(18) . . . . ?
C6 C7 C8 C2 4.0(3) . . . . ?
N2 C7 C8 C2 -178.48(18) . . . . ?
Mn1 O5 C9 N2 124.66(19) 2_656 . . . ?
Mn1 O5 C9 C12 -55.4(3) 2_656 . . . ?
C7 N2 C9 O5 2.8(3) . . . . ?
C10 N2 C9 O5 -176.0(2) . . . . ?
C7 N2 C9 C12 -177.13(18) . . . . ?
C10 N2 C9 C12 4.0(2) . . . . ?
C9 N2 C10 C11 -4.4(2) . . . . ?
C7 N2 C10 C11 176.63(18) . . . . ?
N2 C10 C11 C12 3.1(3) . . . . ?
N2 C10 C11 C16 -178.3(3) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C13 179.2(2) . . . . ?
C16 C11 C12 C9 -179.7(2) . . . . ?
C10 C11 C12 C9 -0.9(3) . . . . ?
O5 C9 C12 C11 178.2(2) . . . . ?
N2 C9 C12 C11 -1.9(2) . . . . ?
O5 C9 C12 C13 -2.0(4) . . . . ?
N2 C9 C12 C13 178.0(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C9 C12 C13 C14 -179.3(2) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C10 C11 C16 C15 -179.4(3) . . . . ?
C21 N1 C17 C18 -2.8(3) . . . . ?
Mn1 N1 C17 C18 174.56(18) . . . . ?
N1 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 3.2(3) . . . . ?
C17 C18 C19 C19 -176.1(2) . . . 3_666 ?
C18 C19 C20 C21 -4.3(3) . . . . ?
C19 C19 C20 C21 175.0(2) 3_666 . . . ?
C17 N1 C21 C20 1.6(3) . . . . ?
Mn1 N1 C21 C20 -175.80(18) . . . . ?
C19 C20 C21 N1 2.0(4) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.061

