#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:59:24 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227436.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7227436
loop_
_publ_author_name
'Ako, Ayuk M.'
'Hawes, Chris S.'
'Twamley, Brendan'
'Schmitt, Wolfgang'
_publ_section_title
;
 Facile adaptation of 1D Mn(ii) chain motifs to form 3D azo-pyridine-based
 coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              994
_journal_paper_doi               10.1039/C6CE02493A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C25 H23 Mn N4 O7, C2 H3 N'
_chemical_formula_sum            'C27 H26 Mn N5 O7'
_chemical_formula_weight         587.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-18 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3654(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4938(4)
_cell_length_b                   8.7231(3)
_cell_length_c                   22.5819(6)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.27
_cell_measurement_theta_min      2.33
_cell_volume                     2646.42(14)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            205219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.325
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+1.1963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9793
_reflns_number_total             11063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02493a2.cif
_cod_data_source_block           tcd290
_cod_depositor_comments
'Adding full bibliography for 7227436--7227438.cif.'
_cod_database_code               7227436
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.936
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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_4
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) . .
