# 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. 
# 
#######################################################################

data_tcd290
_database_code_depnum_ccdc_archive 'CCDC 1504855'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2017-01-16 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         'C25 H23 Mn N4 O7, C2 H3 N'
_chemical_formula_sum            'C27 H26 Mn N5 O7'
_chemical_formula_weight         587.47

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                   13.4938(4)
_cell_length_b                   8.7231(3)
_cell_length_c                   22.5819(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.3654(11)
_cell_angle_gamma                90
_cell_volume                     2646.42(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      34.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            205219
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         34.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11063
_reflns_number_gt                9793
_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       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_refine_special_details          
;
One terminal carboxylate was disordered at 89:11% occupancy.
Restraints (SADI, DFIX) were used in the disorder model.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1.1963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11063
_refine_ls_number_parameters     401
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.077
_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
C2 C -0.01783(7) 0.59639(11) 0.29104(5) 0.01887(17) Uani 1 1 d . . . . .
H2 H -0.0543 0.6694 0.2666 0.023 Uiso 1 1 calc R U . . .
C3 C 0.08485(7) 0.59166(12) 0.29026(5) 0.01988(17) Uani 1 1 d . . . . .
H3 H 0.1182 0.6596 0.2659 0.024 Uiso 1 1 calc R U . . .
C4 C 0.13745(7) 0.48387(11) 0.32637(4) 0.01667(15) Uani 1 1 d . . . . .
C5 C 0.08678(7) 0.38939(12) 0.36279(5) 0.01928(17) Uani 1 1 d . . . . .
H5 H 0.1216 0.3181 0.3888 0.023 Uiso 1 1 calc R U . . .
C6 C -0.01594(7) 0.40173(12) 0.36020(4) 0.01829(16) Uani 1 1 d . . . . .
H6 H -0.0510 0.3361 0.3845 0.022 Uiso 1 1 calc R U . . .
C9 C 0.38822(7) 0.49008(11) 0.29133(4) 0.01586(15) Uani 1 1 d . . . . .
C10 C 0.43942(7) 0.54205(12) 0.24445(4) 0.01763(16) Uani 1 1 d . . . . .
H10 H 0.4047 0.5859 0.2100 0.021 Uiso 1 1 calc R U . . .
C11 C 0.54241(7) 0.52824(11) 0.24925(4) 0.01634(15) Uani 1 1 d . . . . .
H11 H 0.5776 0.5635 0.2174 0.020 Uiso 1 1 calc R U . . .
C13 C 0.54340(7) 0.41177(12) 0.34101(4) 0.01790(16) Uani 1 1 d . . . . .
H13 H 0.5796 0.3644 0.3742 0.021 Uiso 1 1 calc R U . . .
C14 C 0.44088(7) 0.42065(12) 0.34009(4) 0.01851(17) Uani 1 1 d . . . . .
H14 H 0.4074 0.3805 0.3718 0.022 Uiso 1 1 calc R U . . .
C15 C 0.76926(6) 0.35949(9) 0.18594(4) 0.01074(13) Uani 1 1 d . . . . .
C16 C 0.79965(7) 0.38094(10) 0.12332(4) 0.01369(14) Uani 1 1 d . . . . .
H16A H 0.7890 0.2837 0.1010 0.016 Uiso 1 1 calc R U . . .
H16B H 0.7569 0.4603 0.1026 0.016 Uiso 1 1 calc R U . . .
C17 C 0.90768(7) 0.42831(10) 0.12349(4) 0.01352(14) Uani 1 1 d . . . . .
C18 C 0.93803(8) 0.53297(12) 0.08222(4) 0.01884(16) Uani 1 1 d . . . . .
H18 H 0.8898 0.5806 0.0549 0.023 Uiso 1 1 calc R U . . .
C19 C 1.03830(8) 0.56827(13) 0.08072(5) 0.02170(18) Uani 1 1 d . . . . .
H19 H 1.0576 0.6394 0.0521 0.026 Uiso 1 1 calc R U . . .
C20 C 1.11096(7) 0.50128(11) 0.12042(4) 0.01813(16) Uani 1 1 d . . . . .
C21 C 1.08071(7) 0.39692(12) 0.16166(5) 0.02072(17) Uani 1 1 d . . . . .
H21 H 1.1289 0.3495 0.1891 0.025 Uiso 1 1 calc R U . . .
C22 C 0.98045(7) 0.36146(12) 0.16305(5) 0.01988(17) Uani 1 1 d . . . . .
H22 H 0.9612 0.2901 0.1916 0.024 Uiso 1 1 calc R U . . .
C23 C 1.21978(8) 0.54021(14) 0.11805(5) 0.0232(2) Uani 1 1 d D . . . .
H23A H 1.2292 0.6523 0.1227 0.028 Uiso 0.8940(19) 1 calc R U P A 1
H23B H 1.2598 0.4890 0.1513 0.028 Uiso 0.8940(19) 1 calc R U P A 1
H23C H 1.2545 0.5449 0.1586 0.028 Uiso 0.1060(19) 1 calc R U P A 2
H23D H 1.2273 0.6402 0.0982 0.028 Uiso 0.1060(19) 1 calc R U P A 2
C24 C 1.25533(8) 0.48928(14) 0.05978(5) 0.0179(2) Uani 0.8940(19) 1 d D . P A 1
C25 C 0.75460(6) 0.43378(10) 0.45364(4) 0.01348(14) Uani 1 1 d . . . . .
C26 C 0.71780(8) 0.50661(11) 0.50921(4) 0.01755(16) Uani 1 1 d . . . . .
H26A H 0.7452 0.4498 0.5450 0.021 Uiso 1 1 calc R U . . .
H26B H 0.7413 0.6140 0.5130 0.021 Uiso 1 1 calc R U . . .
C27 C 0.60526(7) 0.50295(10) 0.50493(4) 0.01592(15) Uani 1 1 d . . . . .
C28 C 0.54951(8) 0.62107(11) 0.47661(4) 0.01918(17) Uani 1 1 d . . . . .
H28 H 0.5829 0.7048 0.4603 0.023 Uiso 1 1 calc R U . . .
C29 C 0.44597(8) 0.61880(11) 0.47173(4) 0.01953(17) Uani 1 1 d . . . . .
H29 H 0.4098 0.7008 0.4523 0.023 Uiso 1 1 calc R U . . .
C2S C 0.51693(10) 0.41491(16) 0.07590(6) 0.0316(2) Uani 1 1 d . . . . .
C3S C 0.53815(12) 0.27540(17) 0.04400(7) 0.0395(3) Uani 1 1 d . . . . .
H3S1 H 0.4755 0.2259 0.0293 0.059 Uiso 1 1 calc R U . . .
H3S2 H 0.5772 0.2054 0.0709 0.059 Uiso 1 1 calc R U . . .
H3S3 H 0.5760 0.3011 0.0104 0.059 Uiso 1 1 calc R U . . .
Mn1 Mn 0.76268(2) 0.48804(2) 0.31346(2) 0.00943(3) Uani 1 1 d . . . . .
N1 N -0.06798(6) 0.50252(9) 0.32474(4) 0.01529(13) Uani 1 1 d . . . . .
N7 N 0.24253(6) 0.46082(11) 0.32931(4) 0.01947(15) Uani 1 1 d . . . . .
N8 N 0.28271(6) 0.51459(11) 0.28620(4) 0.01947(15) Uani 1 1 d . . . . .
N12 N 0.59431(6) 0.46695(9) 0.29721(3) 0.01440(13) Uani 1 1 d . . . . .
N1S N 0.49956(12) 0.52460(17) 0.10038(6) 0.0463(3) Uani 1 1 d . . . . .
O1 O 0.77262(5) 0.47789(7) 0.21897(3) 0.01334(11) Uani 1 1 d . . . . .
O2 O 0.74330(5) 0.23084(7) 0.20314(3) 0.01560(12) Uani 1 1 d . . . . .
O3 O 1.26899(7) 0.57585(11) 0.01955(4) 0.0272(2) Uani 0.8940(19) 1 d . . P A 1
O4 O 1.26557(7) 0.33858(10) 0.05726(4) 0.02241(19) Uani 0.8940(19) 1 d D . P A
1
H4 H 1.2727(14) 0.313(2) 0.0210(5) 0.034 Uiso 0.8940(19) 1 d D U P A 1
O5 O 0.75523(5) 0.51772(8) 0.40846(3) 0.01534(12) Uani 1 1 d . . . . .
O6 O 0.77905(6) 0.29361(8) 0.45515(3) 0.02040(14) Uani 1 1 d . . . . .
O7 O 0.77487(6) 0.24761(8) 0.33636(3) 0.01759(13) Uani 1 1 d . . . . .
H7A H 0.7727(13) 0.233(2) 0.3738(9) 0.041(5) Uiso 1 1 d . . . . .
H7B H 0.7573(13) 0.167(2) 0.3184(8) 0.041(5) Uiso 1 1 d . . . . .
C24B C 1.2614(7) 0.4109(12) 0.0824(5) 0.026(2) Uani 0.1060(19) 1 d D . P A 2
O3B O 1.2961(7) 0.2983(12) 0.1073(4) 0.037(2) Uani 0.1060(19) 1 d . . P A 2
O4B O 1.2519(7) 0.4306(11) 0.0237(4) 0.033(2) Uani 0.1060(19) 1 d D . P A 2
H4B H 1.2762 0.3114 0.0212 0.050 Uiso 0.1060(19) 1 d DR U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 N1 1.3431(12) . ?
C2 C3 1.3879(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.3944(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3888(13) . ?
C4 N7 1.4274(12) . ?
C5 C6 1.3860(13) . ?
C5 H5 0.9500 . ?
C6 N1 1.3424(12) . ?
C6 H6 0.9500 . ?
C9 C14 1.3920(13) . ?
C9 C10 1.3929(13) . ?
C9 N8 1.4336(12) . ?
C10 C11 1.3891(13) . ?
C10 H10 0.9500 . ?
C11 N12 1.3444(12) . ?
C11 H11 0.9500 . ?
C13 N12 1.3449(12) . ?
C13 C14 1.3838(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O2 1.2483(10) . ?
C15 O1 1.2723(10) . ?
C15 C16 1.5203(11) . ?
C16 C17 1.5148(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.3923(13) . ?
C17 C18 1.3931(12) . ?
C18 C19 1.3912(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.3935(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.3905(14) . ?
C20 C23 1.5130(14) . ?
C21 C22 1.3910(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.5090(15) . ?
C23 C24B 1.523(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24 O3 1.2086(15) . ?
C24 O4 1.3236(15) . ?
C25 O5 1.2565(11) . ?
C25 O6 1.2661(11) . ?
C25 C26 1.5302(12) . ?
C26 C27 1.5128(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.3952(13) . ?
C27 C29 1.3970(13) 3_666 ?
C28 C29 1.3913(14) . ?
C28 H28 0.9500 . ?
C29 C27 1.3970(13) 3_666 ?
C29 H29 0.9500 . ?
C2S N1S 1.140(2) . ?
C2S C3S 1.456(2) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
Mn1 O2 2.1510(7) 2_655 ?
Mn1 O1 2.1521(6) . ?
Mn1 O7 2.1627(7) . ?
Mn1 O5 2.1726(7) . ?
Mn1 N12 2.2746(8) . ?
Mn1 N1 2.2788(8) 1_655 ?
N1 Mn1 2.2788(8) 1_455 ?
N7 N8 1.2492(12) . ?
O2 Mn1 2.1511(7) 2_645 ?
O4 H4 0.863(9) . ?
O7 H7A 0.859(19) . ?
O7 H7B 0.84(2) . ?
C24B O3B 1.206(15) . ?
C24B O4B 1.329(15) . ?
O4B H4B 1.0931 . ?

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
N1 C2 C3 123.07(9) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 117.83(9) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 119.64(8) . . ?
C5 C4 N7 115.52(9) . . ?
C3 C4 N7 124.84(9) . . ?
C6 C5 C4 118.34(9) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 122.78(9) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C14 C9 C10 119.33(8) . . ?
C14 C9 N8 123.95(8) . . ?
C10 C9 N8 116.71(8) . . ?
C11 C10 C9 118.44(9) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N12 C11 C10 122.64(8) . . ?
N12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N12 C13 C14 123.20(9) . . ?
N12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C9 118.16(8) . . ?
C13 C14 H14 120.9 . . ?
C9 C14 H14 120.9 . . ?
O2 C15 O1 122.89(8) . . ?
O2 C15 C16 120.52(7) . . ?
O1 C15 C16 116.58(7) . . ?
C17 C16 C15 111.99(7) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C22 C17 C18 118.02(9) . . ?
C22 C17 C16 120.54(8) . . ?
C18 C17 C16 121.34(8) . . ?
C19 C18 C17 120.58(9) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.26(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.19(9) . . ?
C21 C20 C23 121.15(10) . . ?
C19 C20 C23 120.66(9) . . ?
C20 C21 C22 120.51(10) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 121.43(9) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C20 110.70(8) . . ?
C20 C23 C24B 105.0(4) . . ?
C24 C23 H23A 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C20 C23 H23C 110.7 . . ?
C24B C23 H23C 110.7 . . ?
C20 C23 H23D 110.7 . . ?
C24B C23 H23D 110.7 . . ?
H23C C23 H23D 108.8 . . ?
O3 C24 O4 124.37(11) . . ?
O3 C24 C23 123.69(11) . . ?
O4 C24 C23 111.89(10) . . ?
O5 C25 O6 124.27(8) . . ?
O5 C25 C26 116.83(8) . . ?
O6 C25 C26 118.86(8) . . ?
C27 C26 C25 109.85(8) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C29 118.01(9) . 3_666 ?
C28 C27 C26 120.58(8) . . ?
C29 C27 C26 121.41(9) 3_666 . ?
C29 C28 C27 121.35(9) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C27 120.64(9) . 3_666 ?
C28 C29 H29 119.7 . . ?
C27 C29 H29 119.7 3_666 . ?
N1S C2S C3S 179.25(17) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2 Mn1 O1 82.68(2) 2_655 . ?
O2 Mn1 O7 175.76(3) 2_655 . ?
O1 Mn1 O7 100.77(3) . . ?
O2 Mn1 O5 92.88(3) 2_655 . ?
O1 Mn1 O5 175.42(2) . . ?
O7 Mn1 O5 83.62(3) . . ?
O2 Mn1 N12 91.77(3) 2_655 . ?
O1 Mn1 N12 89.47(3) . . ?
O7 Mn1 N12 90.72(3) . . ?
O5 Mn1 N12 91.79(3) . . ?
O2 Mn1 N1 89.19(3) 2_655 1_655 ?
O1 Mn1 N1 87.61(3) . 1_655 ?
O7 Mn1 N1 88.50(3) . 1_655 ?
O5 Mn1 N1 91.23(3) . 1_655 ?
N12 Mn1 N1 176.78(3) . 1_655 ?
C6 N1 C2 118.29(8) . . ?
C6 N1 Mn1 119.57(6) . 1_455 ?
C2 N1 Mn1 121.57(6) . 1_455 ?
N8 N7 C4 114.36(9) . . ?
N7 N8 C9 112.41(8) . . ?
C11 N12 C13 118.12(8) . . ?
C11 N12 Mn1 122.34(6) . . ?
C13 N12 Mn1 118.78(6) . . ?
C15 O1 Mn1 127.77(5) . . ?
C15 O2 Mn1 146.93(6) . 2_645 ?
C24 O4 H4 108.7(13) . . ?
C25 O5 Mn1 137.46(6) . . ?
Mn1 O7 H7A 111.8(13) . . ?
Mn1 O7 H7B 133.7(13) . . ?
H7A O7 H7B 108.4(17) . . ?
O3B C24B O4B 124.6(9) . . ?
O3B C24B C23 120.2(9) . . ?
O4B C24B C23 115.2(9) . . ?
C24B O4B H4B 85.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 0.00(16) . . . . ?
C2 C3 C4 C5 -1.99(15) . . . . ?
C2 C3 C4 N7 177.90(10) . . . . ?
C3 C4 C5 C6 2.50(15) . . . . ?
N7 C4 C5 C6 -177.40(9) . . . . ?
C4 C5 C6 N1 -1.07(16) . . . . ?
C14 C9 C10 C11 -2.63(15) . . . . ?
N8 C9 C10 C11 176.43(9) . . . . ?
C9 C10 C11 N12 -0.03(15) . . . . ?
N12 C13 C14 C9 0.05(16) . . . . ?
C10 C9 C14 C13 2.62(15) . . . . ?
N8 C9 C14 C13 -176.37(9) . . . . ?
O2 C15 C16 C17 -116.17(9) . . . . ?
O1 C15 C16 C17 63.35(10) . . . . ?
C15 C16 C17 C22 40.94(11) . . . . ?
C15 C16 C17 C18 -142.67(9) . . . . ?
C22 C17 C18 C19 0.34(14) . . . . ?
C16 C17 C18 C19 -176.14(9) . . . . ?
C17 C18 C19 C20 -0.41(16) . . . . ?
C18 C19 C20 C21 0.34(15) . . . . ?
C18 C19 C20 C23 179.69(9) . . . . ?
C19 C20 C21 C22 -0.21(15) . . . . ?
C23 C20 C21 C22 -179.56(9) . . . . ?
C20 C21 C22 C17 0.16(16) . . . . ?
C18 C17 C22 C21 -0.22(15) . . . . ?
C16 C17 C22 C21 176.29(9) . . . . ?
C21 C20 C23 C24 115.57(11) . . . . ?
C19 C20 C23 C24 -63.76(13) . . . . ?
C21 C20 C23 C24B 81.7(5) . . . . ?
C19 C20 C23 C24B -97.6(5) . . . . ?
C20 C23 C24 O3 103.94(13) . . . . ?
C20 C23 C24 O4 -73.42(13) . . . . ?
O5 C25 C26 C27 82.48(10) . . . . ?
O6 C25 C26 C27 -95.22(10) . . . . ?
C25 C26 C27 C28 -87.20(10) . . . . ?
C25 C26 C27 C29 91.91(10) . . . 3_666 ?
C29 C27 C28 C29 0.20(16) 3_666 . . . ?
C26 C27 C28 C29 179.34(9) . . . . ?
C27 C28 C29 C27 -0.21(16) . . . 3_666 ?
C5 C6 N1 C2 -0.89(15) . . . . ?
C5 C6 N1 Mn1 170.66(8) . . . 1_455 ?
C3 C2 N1 C6 1.44(15) . . . . ?
C3 C2 N1 Mn1 -169.94(8) . . . 1_455 ?
C5 C4 N7 N8 161.67(10) . . . . ?
C3 C4 N7 N8 -18.22(15) . . . . ?
C4 N7 N8 C9 179.44(8) . . . . ?
C14 C9 N8 N7 -2.84(14) . . . . ?
C10 C9 N8 N7 178.15(9) . . . . ?
C10 C11 N12 C13 2.64(14) . . . . ?
C10 C11 N12 Mn1 -167.26(7) . . . . ?
C14 C13 N12 C11 -2.66(15) . . . . ?
C14 C13 N12 Mn1 167.61(8) . . . . ?
O2 C15 O1 Mn1 11.98(12) . . . . ?
C16 C15 O1 Mn1 -167.53(6) . . . . ?
O1 C15 O2 Mn1 -166.23(8) . . . 2_645 ?
C16 C15 O2 Mn1 13.27(16) . . . 2_645 ?
O6 C25 O5 Mn1 15.10(15) . . . . ?
C26 C25 O5 Mn1 -162.46(7) . . . . ?
C20 C23 C24B O3B -90.5(9) . . . . ?
C20 C23 C24B O4B 86.8(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16A O5 0.99 2.40 3.3171(11) 154 2_645
C26 H26A O4 0.99 2.54 3.2449(13) 128 4_566
C3S H3S3 O3 0.98 2.50 3.3488(18) 145 3_765
O4 H4 O6 0.863(9) 1.762(11) 2.5997(11) 163.0(19) 4_665
O7 H7A O6 0.859(19) 1.906(19) 2.7077(10) 154.8(18) .
O7 H7B O1 0.84(2) 1.88(2) 2.7125(9) 175.4(18) 2_645
O4B H4B O6 1.09 1.75 2.542(8) 125 4_665

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_tcd255
_database_code_depnum_ccdc_archive 'CCDC 1504853'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2017-01-16 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         'C10 H12 Mn N6 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C14 H18 Mn N8 O8'
_chemical_formula_weight         481.30

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

_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                   7.4909(2)
_cell_length_b                   11.8073(4)
_cell_length_c                   24.3162(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2150.70(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9045
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      29.14

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            84852
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5827
_reflns_number_gt                5451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+3.9596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.39(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5827
_refine_ls_number_parameters     294
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.21310(7) 1.00041(6) 0.06681(5) 0.01048(12) Uani 1 1 d . . . . .
O1 O 0.3686(4) 1.1238(2) 0.11068(13) 0.0156(6) Uani 1 1 d D . . . .
H1A H 0.324(5) 1.1944(19) 0.111(2) 0.023 Uiso 1 1 d D U . . .
H1B H 0.488(2) 1.129(4) 0.113(2) 0.023 Uiso 1 1 d D U . . .
O2 O 0.0569(4) 0.8769(2) 0.02295(13) 0.0147(5) Uani 1 1 d D . . . .
H2A H -0.0629(19) 0.875(4) 0.024(2) 0.022 Uiso 1 1 d D U . . .
H2B H 0.096(6) 0.807(2) 0.016(2) 0.022 Uiso 1 1 d D U . . .
O3 O -0.0036(4) 1.1150(2) 0.09225(14) 0.0174(6) Uani 1 1 d . . . . .
O4 O -0.1884(4) 0.9841(3) 0.12000(15) 0.0214(7) Uani 1 1 d . . . . .
O5 O -0.2684(4) 1.1610(3) 0.11961(15) 0.0172(7) Uani 1 1 d . . . . .
O6 O 0.4303(4) 0.8854(2) 0.04049(13) 0.0167(6) Uani 1 1 d . . . . .
O7 O 0.6198(5) 1.0154(2) 0.01405(15) 0.0235(7) Uani 1 1 d . . . . .
O8 O 0.6951(4) 0.8380(3) 0.01408(15) 0.0170(7) Uani 1 1 d . . . . .
N1 N 0.2124(4) 0.8978(3) 0.14587(17) 0.0145(8) Uani 1 1 d . . . . .
N2 N -0.1558(5) 1.0847(3) 0.11081(14) 0.0132(6) Uani 1 1 d . . . . .
N3 N 0.5827(5) 0.9153(3) 0.02304(14) 0.0133(6) Uani 1 1 d . . . . .
N7 N 0.2335(6) 0.7200(4) 0.29577(17) 0.0218(9) Uani 1 1 d . . . . .
N8 N 0.2454(6) 0.7794(4) 0.33775(17) 0.0230(9) Uani 1 1 d . . . . .
N12 N 0.2775(5) 0.6035(4) 0.48827(16) 0.0160(8) Uani 1 1 d . . . . .
C2 C 0.1784(6) 0.9517(4) 0.19306(18) 0.0169(8) Uani 1 1 d . . . . .
H2 H 0.1502 1.0301 0.1914 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1818(7) 0.9005(4) 0.24411(18) 0.0187(8) Uani 1 1 d . . . . .
H3 H 0.1575 0.9419 0.2768 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2228(6) 0.7847(4) 0.24554(19) 0.0158(9) Uani 1 1 d . . . . .
C5 C 0.2534(7) 0.7274(4) 0.1972(2) 0.0191(9) Uani 1 1 d . . . . .
H5 H 0.2773 0.6484 0.1975 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2489(6) 0.7870(4) 0.14796(19) 0.0178(8) Uani 1 1 d . . . . .
H6 H 0.2726 0.7477 0.1147 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2542(7) 0.7142(4) 0.3874(2) 0.0200(9) Uani 1 1 d . . . . .
C10 C 0.2879(7) 0.7751(4) 0.43530(19) 0.0217(10) Uani 1 1 d . . . . .
H10 H 0.3020 0.8550 0.4342 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3004(6) 0.7163(4) 0.4850(2) 0.0181(9) Uani 1 1 d . . . . .
H11 H 0.3260 0.7575 0.5176 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2418(7) 0.5468(4) 0.44132(19) 0.0197(8) Uani 1 1 d . . . . .
H13 H 0.2243 0.4672 0.4434 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2294(7) 0.5985(4) 0.39031(18) 0.0221(9) Uani 1 1 d . . . . .
H14 H 0.2045 0.5555 0.3582 0.027 Uiso 1 1 calc R U . . .
N31 N 0.9135(9) 0.1244(6) 0.2611(3) 0.0575(16) Uani 1 1 d . . . . .
C29 C 0.5782(9) 0.0917(7) 0.2467(3) 0.0488(16) Uani 1 1 d . . . . .
H29A H 0.5252 0.0642 0.2811 0.059 Uiso 1 1 d R U . . .
H29B H 0.5618 0.0348 0.2178 0.059 Uiso 1 1 d R U . . .
H29C H 0.5200 0.1625 0.2358 0.059 Uiso 1 1 d R U . . .
C30 C 0.7638(9) 0.1103(6) 0.2548(3) 0.0421(15) Uani 1 1 d . . . . .
N34 N 0.0919(10) 0.3203(6) 0.3814(3) 0.0676(19) Uani 1 1 d . . . . .
C32 C 0.1454(13) 0.1020(7) 0.3861(3) 0.0565(19) Uani 1 1 d . . . . .
H32A H 0.2735 0.0864 0.3832 0.085 Uiso 1 1 calc R U . . .
H32B H 0.0827 0.0656 0.3555 0.085 Uiso 1 1 calc R U . . .
H32C H 0.1000 0.0720 0.4210 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1157(10) 0.2236(6) 0.3840(3) 0.0495(16) 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 2.149(3) . ?
Mn1 O2 2.152(3) . ?
Mn1 O3 2.202(3) . ?
Mn1 O6 2.214(3) . ?
Mn1 N12 2.266(4) 3_554 ?
Mn1 N1 2.272(4) . ?
O1 H1A 0.897(14) . ?
O1 H1B 0.896(14) . ?
O2 H2A 0.898(14) . ?
O2 H2B 0.895(14) . ?
O3 N2 1.277(4) . ?
O4 N2 1.233(4) . ?
O5 N2 1.252(4) . ?
O6 N3 1.268(4) . ?
O7 N3 1.234(4) . ?
O8 N3 1.261(4) . ?
N1 C2 1.337(6) . ?
N1 C6 1.338(6) . ?
N7 N8 1.242(4) . ?
N7 C4 1.443(6) . ?
N8 C9 1.434(6) . ?
N12 C11 1.346(6) . ?
N12 C13 1.350(6) . ?
N12 Mn1 2.266(4) 3_545 ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C9 C14 1.380(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N31 C30 1.144(9) . ?
C29 C30 1.421(9) . ?
C29 H29A 0.9812 . ?
C29 H29B 0.9799 . ?
C29 H29C 0.9794 . ?
N34 C33 1.157(10) . ?
C32 C33 1.454(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 179.91(15) . . ?
O1 Mn1 O3 81.01(12) . . ?
O2 Mn1 O3 98.91(12) . . ?
O1 Mn1 O6 99.26(12) . . ?
O2 Mn1 O6 80.82(11) . . ?
O3 Mn1 O6 179.51(15) . . ?
O1 Mn1 N12 92.16(14) . 3_554 ?
O2 Mn1 N12 87.89(14) . 3_554 ?
O3 Mn1 N12 85.98(13) . 3_554 ?
O6 Mn1 N12 93.60(13) . 3_554 ?
O1 Mn1 N1 86.72(13) . . ?
O2 Mn1 N1 93.24(13) . . ?
O3 Mn1 N1 95.06(13) . . ?
O6 Mn1 N1 85.37(12) . . ?
N12 Mn1 N1 178.33(13) 3_554 . ?
Mn1 O1 H1A 116(3) . . ?
Mn1 O1 H1B 129(3) . . ?
H1A O1 H1B 108(2) . . ?
Mn1 O2 H2A 123(3) . . ?
Mn1 O2 H2B 123(3) . . ?
H2A O2 H2B 108(2) . . ?
N2 O3 Mn1 125.8(2) . . ?
N3 O6 Mn1 126.0(2) . . ?
C2 N1 C6 118.2(4) . . ?
C2 N1 Mn1 118.2(3) . . ?
C6 N1 Mn1 123.6(3) . . ?
O4 N2 O5 121.9(4) . . ?
O4 N2 O3 120.7(3) . . ?
O5 N2 O3 117.4(3) . . ?
O7 N3 O8 120.8(3) . . ?
O7 N3 O6 121.9(3) . . ?
O8 N3 O6 117.2(3) . . ?
N8 N7 C4 113.6(4) . . ?
N7 N8 C9 113.1(4) . . ?
C11 N12 C13 117.7(4) . . ?
C11 N12 Mn1 125.3(3) . 3_545 ?
C13 N12 Mn1 116.9(3) . 3_545 ?
N1 C2 C3 124.0(4) . . ?
N1 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
C2 C3 C4 117.0(4) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 N7 117.0(4) . . ?
C3 C4 N7 123.3(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C14 C9 C10 119.5(4) . . ?
C14 C9 N8 124.7(5) . . ?
C10 C9 N8 115.8(4) . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N12 C11 C10 122.3(5) . . ?
N12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N12 C13 C14 123.5(4) . . ?
N12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C9 C14 C13 118.2(4) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 110.0 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.6 . . ?
N31 C30 C29 179.4(9) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N34 C33 C32 178.8(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 O3 N2 O4 5.7(5) . . . . ?
Mn1 O3 N2 O5 -175.0(3) . . . . ?
Mn1 O6 N3 O7 -7.0(6) . . . . ?
Mn1 O6 N3 O8 174.4(3) . . . . ?
C4 N7 N8 C9 179.4(5) . . . . ?
C6 N1 C2 C3 1.2(7) . . . . ?
Mn1 N1 C2 C3 -177.0(4) . . . . ?
N1 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C2 C3 C4 N7 179.2(5) . . . . ?
N8 N7 C4 C5 164.4(4) . . . . ?
N8 N7 C4 C3 -16.1(6) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
N7 C4 C5 C6 -178.4(5) . . . . ?
C2 N1 C6 C5 -0.4(7) . . . . ?
Mn1 N1 C6 C5 177.7(4) . . . . ?
C4 C5 C6 N1 -1.3(7) . . . . ?
N7 N8 C9 C14 -7.9(8) . . . . ?
N7 N8 C9 C10 173.0(4) . . . . ?
C14 C9 C10 C11 1.8(8) . . . . ?
N8 C9 C10 C11 -179.2(5) . . . . ?
C13 N12 C11 C10 0.2(7) . . . . ?
Mn1 N12 C11 C10 -178.1(3) 3_545 . . . ?
C9 C10 C11 N12 -1.4(7) . . . . ?
C11 N12 C13 C14 0.6(7) . . . . ?
Mn1 N12 C13 C14 179.1(4) 3_545 . . . ?
C10 C9 C14 C13 -1.0(8) . . . . ?
N8 C9 C14 C13 -180.0(5) . . . . ?
N12 C13 C14 C9 -0.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O5 0.897(14) 1.855(16) 2.749(4) 174(6) 4_575
O1 H1A N2 0.897(14) 2.61(2) 3.447(4) 155(4) 4_575
O1 H1B O5 0.896(14) 1.872(17) 2.763(4) 172(4) 1_655
O2 H2A O8 0.898(14) 1.88(2) 2.757(4) 165(4) 1_455
O2 H2B O8 0.895(14) 1.862(16) 2.749(4) 171(5) 4_465
O2 H2B N3 0.895(14) 2.63(3) 3.456(4) 155(4) 4_465
C5 H5 O4 0.95 2.46 3.154(6) 130 4_565
C10 H10 O7 0.95 2.54 3.204(6) 127 2_675
C13 H13 N34 0.95 2.50 3.247(8) 135 .
C32 H32A N34 0.98 2.63 3.470(13) 144 4

_refine_diff_density_max         1.588
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_tcd283
_database_code_depnum_ccdc_archive 'CCDC 1504854'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2017-01-16 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         'C24 H16 Ag2 Mn N12'
_chemical_formula_sum            'C24 H16 Ag2 Mn N12'
_chemical_formula_weight         743.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   9.1567(4)
_cell_length_b                   10.5450(5)
_cell_length_c                   14.0966(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.5786(7)
_cell_angle_gamma                90
_cell_volume                     1349.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.74

_exptl_crystal_description       lozenge
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.936
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            21852
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3498
_reflns_number_gt                3361
_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       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_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)+(0.0155P)²+0.8005P] 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         3498
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0135
_refine_ls_wR_factor_ref         0.0344
_refine_ls_wR_factor_gt          0.0340
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Ag1 Ag -0.21161(2) 0.67382(2) 0.31768(2) 0.01402(3) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.5000 0.0000 0.01082(5) Uani 1 2 d S . P . .
N1 N 0.21087(11) 0.46254(10) 0.10471(7) 0.01566(19) Uani 1 1 d . . . . .
C2 C 0.34182(14) 0.50483(13) 0.08479(9) 0.0190(2) Uani 1 1 d . . . . .
H2 H 0.3459 0.5460 0.0252 0.023 Uiso 1 1 calc R U . . .
C3 C 0.47139(14) 0.49122(13) 0.14714(9) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.5624 0.5210 0.1303 0.023 Uiso 1 1 calc R U . . .
C4 C 0.46467(13) 0.43294(11) 0.23479(9) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.33020(14) 0.38755(12) 0.25658(9) 0.0175(2) Uani 1 1 d . . . . .
H5 H 0.3231 0.3463 0.3157 0.021 Uiso 1 1 calc R U . . .
C6 C 0.20677(14) 0.40443(13) 0.18918(9) 0.0180(2) Uani 1 1 d . . . . .
H6 H 0.1148 0.3733 0.2035 0.022 Uiso 1 1 calc R U . . .
N7 N 0.60120(12) 0.41699(10) 0.29602(8) 0.0171(2) Uani 1 1 d . . . . .
N8 N 0.58586(11) 0.41181(10) 0.38285(8) 0.0163(2) Uani 1 1 d . . . . .
C9 C 0.72259(13) 0.38966(11) 0.44288(9) 0.0150(2) Uani 1 1 d . . . . .
C10 C 0.85400(14) 0.35705(12) 0.40865(9) 0.0177(2) Uani 1 1 d . . . . .
H10 H 0.8592 0.3504 0.3420 0.021 Uiso 1 1 calc R U . . .
C11 C 0.97638(14) 0.33484(12) 0.47535(9) 0.0186(2) Uani 1 1 d . . . . .
H11 H 1.0658 0.3115 0.4526 0.022 Uiso 1 1 calc R U . . .
N12 N 0.97591(12) 0.34437(10) 0.57028(8) 0.0183(2) Uani 1 1 d . . . . .
C13 C 0.84901(14) 0.37719(13) 0.60142(9) 0.0192(2) Uani 1 1 d . . . . .
H13 H 0.8477 0.3853 0.6684 0.023 Uiso 1 1 calc R U . . .
C14 C 0.71923(14) 0.39997(12) 0.54067(9) 0.0184(2) Uani 1 1 d . . . . .
H14 H 0.6310 0.4219 0.5654 0.022 Uiso 1 1 calc R U . . .
N15 N -0.09743(12) 0.57880(10) 0.12182(8) 0.0170(2) Uani 1 1 d . . . . .
C16 C -0.13899(13) 0.61011(11) 0.19169(9) 0.0153(2) Uani 1 1 d . . . . .
C17 C -0.34359(13) 0.75456(12) 0.41146(9) 0.0156(2) Uani 1 1 d . . . . .
N18 N -0.40764(12) 0.81417(10) 0.46027(8) 0.0177(2) 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
Ag1 C17 2.0868(12) . ?
Ag1 C16 2.0879(12) . ?
Ag1 N12 2.5080(11) 3_666 ?
Mn1 N15 2.1998(10) . ?
Mn1 N15 2.1998(10) 3_565 ?
Mn1 N18 2.2347(11) 4_675 ?
Mn1 N18 2.2347(11) 2_445 ?
Mn1 N1 2.3046(10) . ?
Mn1 N1 2.3046(10) 3_565 ?
N1 C2 1.3432(16) . ?
N1 C6 1.3441(16) . ?
C2 C3 1.3877(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3887(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3925(17) . ?
C4 N7 1.4323(15) . ?
C5 C6 1.3888(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N7 N8 1.2515(15) . ?
N8 C9 1.4348(15) . ?
C9 C14 1.3872(17) . ?
C9 C10 1.3971(17) . ?
C10 C11 1.3845(18) . ?
C10 H10 0.9500 . ?
C11 N12 1.3426(17) . ?
C11 H11 0.9500 . ?
N12 C13 1.3406(17) . ?
N12 Ag1 2.5080(11) 3_666 ?
C13 C14 1.3909(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N15 C16 1.1502(16) . ?
C17 N18 1.1484(16) . ?
N18 Mn1 2.2346(11) 2_455 ?

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
C17 Ag1 C16 161.12(5) . . ?
C17 Ag1 N12 98.88(4) . 3_666 ?
C16 Ag1 N12 99.61(4) . 3_666 ?
N15 Mn1 N15 180.0 . 3_565 ?
N15 Mn1 N18 94.03(4) . 4_675 ?
N15 Mn1 N18 85.97(4) 3_565 4_675 ?
N15 Mn1 N18 85.97(4) . 2_445 ?
N15 Mn1 N18 94.03(4) 3_565 2_445 ?
N18 Mn1 N18 180.00(5) 4_675 2_445 ?
N15 Mn1 N1 87.51(4) . . ?
N15 Mn1 N1 92.49(4) 3_565 . ?
N18 Mn1 N1 89.89(4) 4_675 . ?
N18 Mn1 N1 90.11(4) 2_445 . ?
N15 Mn1 N1 92.49(4) . 3_565 ?
N15 Mn1 N1 87.51(4) 3_565 3_565 ?
N18 Mn1 N1 90.11(4) 4_675 3_565 ?
N18 Mn1 N1 89.89(4) 2_445 3_565 ?
N1 Mn1 N1 180.0 . 3_565 ?
C2 N1 C6 117.81(11) . . ?
C2 N1 Mn1 120.32(8) . . ?
C6 N1 Mn1 121.78(8) . . ?
N1 C2 C3 123.06(12) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 118.35(12) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.51(11) . . ?
C3 C4 N7 116.78(11) . . ?
C5 C4 N7 123.61(11) . . ?
C6 C5 C4 117.94(11) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N1 C6 C5 123.32(11) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N8 N7 C4 113.13(10) . . ?
N7 N8 C9 112.47(10) . . ?
C14 C9 C10 119.70(11) . . ?
C14 C9 N8 116.19(11) . . ?
C10 C9 N8 124.10(11) . . ?
C11 C10 C9 117.64(12) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N12 C11 C10 123.75(12) . . ?
N12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C13 N12 C11 117.55(11) . . ?
C13 N12 Ag1 121.65(8) . 3_666 ?
C11 N12 Ag1 120.42(8) . 3_666 ?
N12 C13 C14 123.37(12) . . ?
N12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C9 C14 C13 117.98(12) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 N15 Mn1 172.30(10) . . ?
N15 C16 Ag1 177.85(11) . . ?
N18 C17 Ag1 170.77(11) . . ?
C17 N18 Mn1 150.48(10) . 2_455 ?

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
C6 N1 C2 C3 0.0(2) . . . . ?
Mn1 N1 C2 C3 176.49(10) . . . . ?
N1 C2 C3 C4 -1.1(2) . . . . ?
C2 C3 C4 C5 1.50(19) . . . . ?
C2 C3 C4 N7 178.11(12) . . . . ?
C3 C4 C5 C6 -0.87(19) . . . . ?
N7 C4 C5 C6 -177.24(12) . . . . ?
C2 N1 C6 C5 0.73(19) . . . . ?
Mn1 N1 C6 C5 -175.75(10) . . . . ?
C4 C5 C6 N1 -0.3(2) . . . . ?
C3 C4 N7 N8 153.77(12) . . . . ?
C5 C4 N7 N8 -29.78(17) . . . . ?
C4 N7 N8 C9 177.16(10) . . . . ?
N7 N8 C9 C14 171.40(11) . . . . ?
N7 N8 C9 C10 -9.75(17) . . . . ?
C14 C9 C10 C11 0.71(18) . . . . ?
N8 C9 C10 C11 -178.10(11) . . . . ?
C9 C10 C11 N12 -0.8(2) . . . . ?
C10 C11 N12 C13 0.08(19) . . . . ?
C10 C11 N12 Ag1 -172.92(10) . . . 3_666 ?
C11 N12 C13 C14 0.8(2) . . . . ?
Ag1 N12 C13 C14 173.71(10) 3_666 . . . ?
C10 C9 C14 C13 0.09(19) . . . . ?
N8 C9 C14 C13 178.99(11) . . . . ?
N12 C13 C14 C9 -0.9(2) . . . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053

