#------------------------------------------------------------------------------
#$Date: 2023-05-10 11:55:13 +0300 (Wed, 10 May 2023) $
#$Revision: 283655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107172.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_8107172
loop_
_publ_author_name
'Tai, Xi-Shi'
'Wang, Li-Hua'
_publ_section_title
;
 The crystal structure of (2,2′-bipyridine-κ2 N,N′)-
 bis(6-phenylpyridine-2-carboxylate-κ2 N,O)manganese(II)] monohydrate,
 C34H26N4O5Mn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              627
_journal_page_last               630
_journal_paper_doi               10.1515/ncrs-2022-0125
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C34 H24 Mn N4 O4, H2 O'
_chemical_formula_sum            'C34 H26 Mn N4 O5'
_chemical_formula_weight         625.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 107.246(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4330(18)
_cell_length_b                   10.4120(6)
_cell_length_c                   20.0207(12)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.5610
_cell_measurement_theta_min      2.8860
_cell_volume                     5859.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  21.00   1.00    4.00    --  -11.27 -19.00  60.00   56
  2  ω    -19.00  30.00   1.00    4.00    --  -11.27 -99.00 -30.00   49
  3  ω     10.00  39.00   1.00    4.00    --   11.90 -99.00 -60.00   29
  4  ω     38.00  98.00   1.00    4.00    --   11.90-178.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029917500
_diffrn_orient_matrix_UB_12      -0.0444981500
_diffrn_orient_matrix_UB_13      0.0277927000
_diffrn_orient_matrix_UB_21      -0.0125721000
_diffrn_orient_matrix_UB_22      -0.0470034000
_diffrn_orient_matrix_UB_23      -0.0240722000
_diffrn_orient_matrix_UB_31      0.0216698000
_diffrn_orient_matrix_UB_32      -0.0211265000
_diffrn_orient_matrix_UB_33      -0.0050260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12338
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+3.1341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0125_suppl.cif
_cod_data_source_block           f07
_cod_database_code               8107172
_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.
;
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mn1 Mn 0.37807(2) 0.43142(3) 0.30545(2) 0.02237(11) Uani 1 1 d . . . . .
O1 O 0.38599(5) 0.50595(16) 0.40672(7) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.35953(5) 0.49287(18) 0.50022(7) 0.0430(4) Uani 1 1 d . . . . .
O3 O 0.36618(5) 0.59596(15) 0.24053(8) 0.0314(4) Uani 1 1 d . . . . .
O4 O 0.39641(5) 0.77791(15) 0.21317(8) 0.0336(4) Uani 1 1 d . . . . .
N1 N 0.37197(6) 0.29853(17) 0.21492(8) 0.0251(4) Uani 1 1 d . . . . .
N2 N 0.38528(6) 0.22550(18) 0.34772(9) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.45280(5) 0.52288(17) 0.32239(8) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.30241(6) 0.41577(16) 0.32208(8) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.39946(7) 0.6769(2) 0.24683(10) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.44662(7) 0.6454(2) 0.30033(10) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.48084(8) 0.7391(2) 0.32451(12) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.475718 0.822610 0.307502 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52276(8) 0.7062(2) 0.37439(12) 0.0381(6) Uani 1 1 d . . . . .
H4 H 0.545919 0.768056 0.392630 0.046 Uiso 1 1 calc R U . . .
C5 C 0.52983(8) 0.5810(2) 0.39674(12) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.557993 0.557168 0.430013 0.040 Uiso 1 1 calc R U . . .
C6 C 0.49473(7) 0.4905(2) 0.36937(10) 0.0248(5) Uani 1 1 d . . . . .
C7 C 0.50193(7) 0.3533(2) 0.38936(11) 0.0276(5) Uani 1 1 d . . . . .
C8 C 0.48914(8) 0.2586(2) 0.33824(12) 0.0337(6) Uani 1 1 d . . . . .
H8 H 0.475584 0.281799 0.291707 0.040 Uiso 1 1 calc R U . . .
C9 C 0.49642(9) 0.1301(3) 0.35600(15) 0.0462(7) Uani 1 1 d . . . . .
H9 H 0.488297 0.067377 0.321406 0.055 Uiso 1 1 calc R U . . .
C10 C 0.51578(9) 0.0952(3) 0.42528(17) 0.0545(8) Uani 1 1 d . . . . .
H10 H 0.520107 0.008912 0.437489 0.065 Uiso 1 1 calc R U . . .
C11 C 0.52868(9) 0.1887(3) 0.47630(15) 0.0516(7) Uani 1 1 d . . . . .
H11 H 0.541602 0.164937 0.522864 0.062 Uiso 1 1 calc R U . . .
C12 C 0.52259(8) 0.3171(3) 0.45888(12) 0.0394(6) Uani 1 1 d . . . . .
H12 H 0.532254 0.379437 0.493458 0.047 Uiso 1 1 calc R U . . .
C13 C 0.37552(7) 0.1310(2) 0.29929(10) 0.0259(5) Uani 1 1 d . . . . .
C14 C 0.36972(8) 0.0049(2) 0.31701(13) 0.0391(6) Uani 1 1 d . . . . .
H14 H 0.363330 -0.059004 0.283042 0.047 Uiso 1 1 calc R U . . .
C15 C 0.37350(9) -0.0251(3) 0.38575(13) 0.0467(7) Uani 1 1 d . . . . .
H15 H 0.368877 -0.108934 0.398367 0.056 Uiso 1 1 calc R U . . .
C16 C 0.38415(9) 0.0702(3) 0.43487(13) 0.0449(7) Uani 1 1 d . . . . .
H16 H 0.387340 0.052048 0.481513 0.054 Uiso 1 1 calc R U . . .
C17 C 0.39004(8) 0.1932(2) 0.41427(11) 0.0340(6) Uani 1 1 d . . . . .
H17 H 0.397723 0.257301 0.448127 0.041 Uiso 1 1 calc R U . . .
C18 C 0.37255(7) 0.1708(2) 0.22656(10) 0.0249(5) Uani 1 1 d . . . . .
C19 C 0.37129(8) 0.0829(2) 0.17441(12) 0.0379(6) Uani 1 1 d . . . . .
H19 H 0.371897 -0.004749 0.183533 0.045 Uiso 1 1 calc R U . . .
C20 C 0.36910(9) 0.1271(3) 0.10853(12) 0.0447(7) Uani 1 1 d . . . . .
H20 H 0.367814 0.069118 0.072657 0.054 Uiso 1 1 calc R U . . .
C21 C 0.36884(9) 0.2566(3) 0.09614(12) 0.0408(6) Uani 1 1 d . . . . .
H21 H 0.367896 0.287914 0.052247 0.049 Uiso 1 1 calc R U . . .
C22 C 0.37002(7) 0.3393(2) 0.15052(10) 0.0310(5) Uani 1 1 d . . . . .
H22 H 0.369428 0.427189 0.142162 0.037 Uiso 1 1 calc R U . . .
C23 C 0.35482(8) 0.4804(2) 0.43699(11) 0.0291(5) Uani 1 1 d . . . . .
C24 C 0.30783(7) 0.4261(2) 0.39139(10) 0.0244(5) Uani 1 1 d . . . . .
C25 C 0.27337(8) 0.3874(2) 0.42120(11) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.277907 0.397960 0.468863 0.040 Uiso 1 1 calc R U . . .
C26 C 0.23224(8) 0.3328(3) 0.37925(12) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.208790 0.304268 0.398257 0.046 Uiso 1 1 calc R U . . .
C27 C 0.22632(7) 0.3211(2) 0.30880(12) 0.0330(6) Uani 1 1 d . . . . .
H27 H 0.198808 0.283708 0.279840 0.040 Uiso 1 1 calc R U . . .
C28 C 0.26136(7) 0.3651(2) 0.28072(10) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.25381(7) 0.3635(2) 0.20402(10) 0.0255(5) Uani 1 1 d . . . . .
C30 C 0.26418(8) 0.4722(2) 0.17105(11) 0.0316(5) Uani 1 1 d . . . . .
H30 H 0.277834 0.543242 0.197668 0.038 Uiso 1 1 calc R U . . .
C31 C 0.25442(8) 0.4762(3) 0.09889(12) 0.0405(6) Uani 1 1 d . . . . .
H31 H 0.261174 0.549901 0.077342 0.049 Uiso 1 1 calc R U . . .
C32 C 0.23470(9) 0.3708(3) 0.05920(12) 0.0429(6) Uani 1 1 d . . . . .
H32 H 0.228332 0.372987 0.010853 0.051 Uiso 1 1 calc R U . . .
C33 C 0.22454(9) 0.2632(3) 0.09106(13) 0.0465(7) Uani 1 1 d . . . . .
H33 H 0.211272 0.192088 0.064192 0.056 Uiso 1 1 calc R U . . .
C34 C 0.23381(8) 0.2589(2) 0.16303(12) 0.0394(6) Uani 1 1 d . . . . .
H34 H 0.226542 0.185130 0.184017 0.047 Uiso 1 1 calc R U . . .
O5 O 0.36059(7) 0.7588(2) 0.06569(9) 0.0549(5) Uani 1 1 d G . . . .
H5A H 0.358793 0.681576 0.051234 0.082 Uiso 1 1 d G U . . .
H5B H 0.371939 0.759905 0.110035 0.082 Uiso 1 1 d G U . . .
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'
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
O1 Mn1 N1 163.42(7) . .
O1 Mn1 N2 91.00(6) . .
O1 Mn1 N3 83.09(6) . .
O1 Mn1 N4 74.34(5) . .
O3 Mn1 O1 104.04(6) . .
O3 Mn1 N1 92.52(6) . .
O3 Mn1 N2 164.73(6) . .
O3 Mn1 N3 74.65(6) . .
O3 Mn1 N4 98.74(6) . .
N1 Mn1 N2 72.42(6) . .
N1 Mn1 N3 102.46(6) . .
N1 Mn1 N4 102.66(6) . .
N2 Mn1 N3 110.43(6) . .
N2 Mn1 N4 82.58(6) . .
N3 Mn1 N4 154.27(6) . .
C23 O1 Mn1 119.39(13) . .
C1 O3 Mn1 119.60(13) . .
C18 N1 Mn1 118.30(13) . .
C22 N1 Mn1 123.46(15) . .
C22 N1 C18 118.17(18) . .
C13 N2 Mn1 116.08(13) . .
C17 N2 Mn1 124.93(15) . .
C17 N2 C13 117.9(2) . .
C2 N3 Mn1 108.08(12) . .
C2 N3 C6 118.11(18) . .
C6 N3 Mn1 128.80(14) . .
C24 N4 Mn1 108.11(12) . .
C28 N4 Mn1 130.63(13) . .
C28 N4 C24 118.11(16) . .
O3 C1 C2 116.42(19) . .
O4 C1 O3 125.5(2) . .
O4 C1 C2 118.12(19) . .
N3 C2 C1 116.29(18) . .
N3 C2 C3 122.7(2) . .
C3 C2 C1 121.0(2) . .
C2 C3 H3 120.6 . .
C4 C3 C2 118.7(2) . .
C4 C3 H3 120.6 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(2) . .
C5 C4 H4 120.4 . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.6(2) . .
C6 C5 H5 120.2 . .
N3 C6 C5 121.6(2) . .
N3 C6 C7 117.12(19) . .
C5 C6 C7 121.2(2) . .
C8 C7 C6 119.93(19) . .
C8 C7 C12 119.0(2) . .
C12 C7 C6 121.0(2) . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.6(2) . .
C9 C8 H8 119.7 . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.7 . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C7 C12 H12 120.0 . .
C11 C12 C7 120.0(3) . .
C11 C12 H12 120.0 . .
N2 C13 C14 121.5(2) . .
N2 C13 C18 115.9(2) . .
C14 C13 C18 122.5(2) . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.3(2) . .
C15 C14 H14 120.3 . .
C14 C15 H15 120.5 . .
C16 C15 C14 119.0(2) . .
C16 C15 H15 120.5 . .
C15 C16 H16 120.5 . .
C15 C16 C17 119.0(2) . .
C17 C16 H16 120.5 . .
N2 C17 C16 123.2(2) . .
N2 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
N1 C18 C13 115.88(18) . .
N1 C18 C19 121.77(19) . .
C19 C18 C13 122.3(2) . .
C18 C19 H19 120.5 . .
C20 C19 C18 119.0(2) . .
C20 C19 H19 120.5 . .
C19 C20 H20 120.1 . .
C21 C20 C19 119.8(2) . .
C21 C20 H20 120.1 . .
C20 C21 H21 120.9 . .
C20 C21 C22 118.2(2) . .
C22 C21 H21 120.9 . .
N1 C22 C21 123.0(2) . .
N1 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
O1 C23 C24 116.64(17) . .
O2 C23 O1 126.1(2) . .
O2 C23 C24 117.28(18) . .
N4 C24 C23 117.04(17) . .
N4 C24 C25 122.78(19) . .
C25 C24 C23 120.16(19) . .
C24 C25 H25 120.6 . .
C26 C25 C24 118.9(2) . .
C26 C25 H25 120.6 . .
C25 C26 H26 120.5 . .
C27 C26 C25 119.0(2) . .
C27 C26 H26 120.5 . .
C26 C27 H27 119.9 . .
C26 C27 C28 120.1(2) . .
C28 C27 H27 119.9 . .
N4 C28 C27 121.05(19) . .
N4 C28 C29 118.03(17) . .
C27 C28 C29 120.85(18) . .
C30 C29 C28 119.73(19) . .
C34 C29 C28 121.9(2) . .
C34 C29 C30 118.3(2) . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.8(2) . .
C31 C30 H30 119.6 . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.9(2) . .
C32 C31 H31 120.1 . .
C31 C32 H32 120.1 . .
C33 C32 C31 119.8(2) . .
C33 C32 H32 120.1 . .
C32 C33 H33 119.7 . .
C32 C33 C34 120.6(2) . .
C34 C33 H33 119.7 . .
C29 C34 H34 119.7 . .
C33 C34 C29 120.6(2) . .
C33 C34 H34 119.7 . .
H5A O5 H5B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1182(14) .
Mn1 O3 2.1160(15) .
Mn1 N1 2.2448(17) .
Mn1 N2 2.2916(18) .
Mn1 N3 2.3276(16) .
Mn1 N4 2.3530(16) .
O1 C23 1.268(2) .
O2 C23 1.239(2) .
O3 C1 1.269(3) .
O4 C1 1.238(3) .
N1 C18 1.350(3) .
N1 C22 1.342(2) .
N2 C13 1.351(3) .
N2 C17 1.341(3) .
N3 C2 1.345(3) .
N3 C6 1.354(3) .
N4 C24 1.353(2) .
N4 C28 1.353(3) .
C1 C2 1.516(3) .
C2 C3 1.382(3) .
C3 H3 0.9300 .
C3 C4 1.381(3) .
C4 H4 0.9300 .
C4 C5 1.374(3) .
C5 H5 0.9300 .
C5 C6 1.386(3) .
C6 C7 1.481(3) .
C7 C8 1.390(3) .
C7 C12 1.396(3) .
C8 H8 0.9300 .
C8 C9 1.385(3) .
C9 H9 0.9300 .
C9 C10 1.383(4) .
C10 H10 0.9300 .
C10 C11 1.380(4) .
C11 H11 0.9300 .
C11 C12 1.379(4) .
C12 H12 0.9300 .
C13 C14 1.384(3) .
C13 C18 1.491(3) .
C14 H14 0.9300 .
C14 C15 1.383(3) .
C15 H15 0.9300 .
C15 C16 1.367(4) .
C16 H16 0.9300 .
C16 C17 1.372(3) .
C17 H17 0.9300 .
C18 C19 1.380(3) .
C19 H19 0.9300 .
C19 C20 1.380(3) .
C20 H20 0.9300 .
C20 C21 1.371(4) .
C21 H21 0.9300 .
C21 C22 1.380(3) .
C22 H22 0.9300 .
C23 C24 1.522(3) .
C24 C25 1.381(3) .
C25 H25 0.9300 .
C25 C26 1.375(3) .
C26 H26 0.9300 .
C26 C27 1.374(3) .
C27 H27 0.9300 .
C27 C28 1.390(3) .
C28 C29 1.485(3) .
C29 C30 1.389(3) .
C29 C34 1.386(3) .
C30 H30 0.9300 .
C30 C31 1.388(3) .
C31 H31 0.9300 .
C31 C32 1.378(4) .
C32 H32 0.9300 .
C32 C33 1.366(4) .
C33 H33 0.9300 .
C33 C34 1.385(3) .
C34 H34 0.9300 .
O5 H5A 0.8510 .
O5 H5B 0.8508 .
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
Mn1 O1 C23 O2 163.36(19) . . . .
Mn1 O1 C23 C24 -14.9(3) . . . .
Mn1 O3 C1 O4 -178.11(16) . . . .
Mn1 O3 C1 C2 1.9(2) . . . .
Mn1 N1 C18 C13 2.1(2) . . . .
Mn1 N1 C18 C19 -176.81(16) . . . .
Mn1 N1 C22 C21 176.41(17) . . . .
Mn1 N2 C13 C14 -167.53(17) . . . .
Mn1 N2 C13 C18 13.8(2) . . . .
Mn1 N2 C17 C16 165.64(18) . . . .
Mn1 N3 C2 C1 -23.81(19) . . . .
Mn1 N3 C2 C3 156.05(16) . . . .
Mn1 N3 C6 C5 -149.01(16) . . . .
Mn1 N3 C6 C7 32.1(2) . . . .
Mn1 N4 C24 C23 16.5(2) . . . .
Mn1 N4 C24 C25 -162.09(18) . . . .
Mn1 N4 C28 C27 155.33(16) . . . .
Mn1 N4 C28 C29 -27.6(3) . . . .
O1 C23 C24 N4 -3.2(3) . . . .
O1 C23 C24 C25 175.4(2) . . . .
O2 C23 C24 N4 178.4(2) . . . .
O2 C23 C24 C25 -3.0(3) . . . .
O3 C1 C2 N3 16.8(3) . . . .
O3 C1 C2 C3 -163.07(19) . . . .
O4 C1 C2 N3 -163.21(18) . . . .
O4 C1 C2 C3 16.9(3) . . . .
N1 C18 C19 C20 -0.4(3) . . . .
N2 C13 C14 C15 0.6(3) . . . .
N2 C13 C18 N1 -10.7(3) . . . .
N2 C13 C18 C19 168.3(2) . . . .
N3 C2 C3 C4 -1.3(3) . . . .
N3 C6 C7 C8 44.1(3) . . . .
N3 C6 C7 C12 -137.6(2) . . . .
N4 C24 C25 C26 1.7(3) . . . .
N4 C28 C29 C30 -45.0(3) . . . .
N4 C28 C29 C34 139.1(2) . . . .
C1 C2 C3 C4 178.55(19) . . . .
C2 N3 C6 C5 2.8(3) . . . .
C2 N3 C6 C7 -176.09(17) . . . .
C2 C3 C4 C5 2.1(3) . . . .
C3 C4 C5 C6 -0.5(3) . . . .
C4 C5 C6 N3 -2.0(3) . . . .
C4 C5 C6 C7 176.9(2) . . . .
C5 C6 C7 C8 -134.8(2) . . . .
C5 C6 C7 C12 43.5(3) . . . .
C6 N3 C2 C1 179.01(16) . . . .
C6 N3 C2 C3 -1.1(3) . . . .
C6 C7 C8 C9 178.9(2) . . . .
C6 C7 C12 C11 179.6(2) . . . .
C7 C8 C9 C10 1.2(4) . . . .
C8 C7 C12 C11 -2.0(3) . . . .
C8 C9 C10 C11 -1.3(4) . . . .
C9 C10 C11 C12 -0.2(4) . . . .
C10 C11 C12 C7 1.9(4) . . . .
C12 C7 C8 C9 0.5(3) . . . .
C13 N2 C17 C16 -1.9(3) . . . .
C13 C14 C15 C16 -1.7(4) . . . .
C13 C18 C19 C20 -179.2(2) . . . .
C14 C13 C18 N1 170.6(2) . . . .
C14 C13 C18 C19 -10.4(3) . . . .
C14 C15 C16 C17 1.0(4) . . . .
C15 C16 C17 N2 0.9(4) . . . .
C17 N2 C13 C14 1.1(3) . . . .
C17 N2 C13 C18 -177.55(17) . . . .
C18 N1 C22 C21 -0.4(3) . . . .
C18 C13 C14 C15 179.3(2) . . . .
C18 C19 C20 C21 0.8(4) . . . .
C19 C20 C21 C22 -1.0(4) . . . .
C20 C21 C22 N1 0.8(4) . . . .
C22 N1 C18 C13 179.06(17) . . . .
C22 N1 C18 C19 0.1(3) . . . .
C23 C24 C25 C26 -176.8(2) . . . .
C24 N4 C28 C27 -2.0(3) . . . .
C24 N4 C28 C29 175.11(18) . . . .
C24 C25 C26 C27 -1.4(4) . . . .
C25 C26 C27 C28 -0.6(3) . . . .
C26 C27 C28 N4 2.3(3) . . . .
C26 C27 C28 C29 -174.7(2) . . . .
C27 C28 C29 C30 132.1(2) . . . .
C27 C28 C29 C34 -43.8(3) . . . .
C28 N4 C24 C23 178.52(19) . . . .
C28 N4 C24 C25 0.0(3) . . . .
C28 C29 C30 C31 -175.60(19) . . . .
C28 C29 C34 C33 176.1(2) . . . .
C29 C30 C31 C32 -0.8(3) . . . .
C30 C29 C34 C33 0.1(3) . . . .
C30 C31 C32 C33 0.5(4) . . . .
C31 C32 C33 C34 0.1(4) . . . .
C32 C33 C34 C29 -0.4(4) . . . .
C34 C29 C30 C31 0.5(3) . . . .
