#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:57:23 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247457.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_7247457
loop_
_publ_author_name
'Smernik, Josephine F.'
'Gimeno-Fonquernie, Pol'
'Albalad, Jorge'
'Jones, Tyla S.'
'Young, Rosemary J.'
'Champness, Neil R.'
'Doonan, Christian J.'
'Evans, Jack D.'
'Sumby, Christopher J.'
_publ_section_title
;
 Understanding the structural landscape of Mn-based MOFs formed with
 hinged pyrazole carboxylate linkers
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6539
_journal_page_last               6548
_journal_paper_doi               10.1039/D3CE00881A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C21 H20 Mn2 N9 O11, 0.5(C6 H14 N2 O2), H2 O'
_chemical_formula_sum            'C24 H29 Mn2 N10 O13'
_chemical_formula_weight         775.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1459(3)
_cell_length_b                   12.0673(2)
_cell_length_c                   12.5517(2)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3120
_cell_measurement_theta_min      3.9870
_cell_volume                     3354.33(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 111.00   0.50    1.97    --  106.92-124.00 120.00  152
  2  ω     38.00 104.00   0.50    1.97    --  106.92-125.00 -90.00  132
  3  ω    -16.00  26.00   0.50    0.49    --  -48.77  19.00-120.00   84
  4  ω    -16.00  26.00   0.50    0.49    --  -48.77  19.00-150.00   84
  5  ω    -79.00 -18.00   0.50    1.97    --  -90.00  89.00 -49.00  122
  6  ω    -86.00 -16.00   0.50    0.49    --  -48.77 125.00  90.00  140
  7  ω   -163.00 -79.00   0.50    1.97    --  -90.00 -34.00 -18.00  168
  8  ω   -121.00 -94.00   0.50    0.49    --  -48.77-125.00-180.00   54
  9  ω   -161.00-106.00   0.50    1.97    --  -90.00 -99.00 -90.00  110
 10  ω   -121.00 -58.00   0.50    0.49    --  -48.77-147.00 -44.00  126
 11  ω   -121.00 -94.00   0.50    0.49    --  -48.77-125.00 150.00   54
 12  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00 -90.00   64
 13  ω     37.00  63.00   0.50    1.97    --  106.92 -57.00-120.00   52
 14  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00  90.00   64
 15  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156239000
_diffrn_orient_matrix_UB_12      -0.0334751000
_diffrn_orient_matrix_UB_13      0.1193599000
_diffrn_orient_matrix_UB_21      -0.0259373000
_diffrn_orient_matrix_UB_22      -0.1059151000
_diffrn_orient_matrix_UB_23      -0.0436000000
_diffrn_orient_matrix_UB_31      0.0626415000
_diffrn_orient_matrix_UB_32      -0.0522485000
_diffrn_orient_matrix_UB_33      0.0118507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17426
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.640
_diffrn_reflns_theta_min         3.992
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+31.8420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3405
_reflns_number_total             3530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00881a2.cif
_cod_data_source_block           mn_l11_cube_auto_pl
_cod_depositor_comments
'Adding full bibliography for 7247455--7247462.cif.'
_cod_database_code               7247457
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Mn2C20H20O8N8
_chemical_oxdiff_usercomment     'big cube 2DMF 1.5H2O 6h 100C front of oven'
_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_max   0.662
_shelx_estimated_absorpt_t_min   0.589
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of O3
 At 1.5 times of:
  All C(H,H,H) groups, {H1A,H1B} of O1, All O(H) groups
2. Restrained distances
 N45-C47
 1.54 with sigma of 0.02
 N45-C46
 1.54 with sigma of 0.02
3. Restrained planarity
 C47, C46, N45, C44, O43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C46 \\sim N45 \\sim C44 \\sim O43: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O39 \\sim C40 \\sim N41 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(N45) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C47, C46, N45, C44, O43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O39, C40, N41, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H38(0.5) H41B(0.5) H41C(0.5) H44(0.5) O1(0.5)
 H1A(0.5) H1B(0.5) N45(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) H42B(0.5) H42C(0.5)
7.a Riding coordinates:
 C9(H9), C10(H10)
7.b Free rotating group:
 O1(H1A,H1B)
7.c Rotating group:
 O38(H38)
7.d Secondary CH2 refined with riding coordinates:
 O3(H3A,H3B)
7.e Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C42(H42A,H42B,
 H42C)
7.f Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C40(H40), C44(H44), C14(H14)
;
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.809
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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 0.12603(5) 0.250000 0.71101(10) 0.0174(3) Uani 1 2 d S T P . .
Mn2 Mn 0.21805(5) 0.250000 0.96019(10) 0.0167(3) Uani 1 2 d S T P . .
O3 O 0.1250(2) 0.250000 0.9031(4) 0.0197(11) Uani 1 2 d S T P . .
H3A H 0.103592 0.316518 0.929694 0.024 Uiso 0.5 1 calc R U P . .
H3B H 0.103592 0.183482 0.929694 0.024 Uiso 0.5 1 calc R U P . .
O27 O 0.0544(2) 0.0893(5) 0.8986(4) 0.0508(14) Uani 1 1 d . . . . .
O28 O 0.0598(3) 0.1284(6) 0.7192(4) 0.082(3) Uani 1 1 d . . . . .
O30 O 0.2414(2) 0.1163(4) 0.8625(4) 0.0381(11) Uani 1 1 d . . . . .
O31 O 0.1941(3) 0.1327(5) 0.6988(4) 0.0633(19) Uani 1 1 d . . . . .
O38 O 0.1252(3) 0.250000 0.5297(5) 0.0330(14) Uani 1 2 d S T P . .
H38 H 0.108033 0.318554 0.494967 0.049 Uiso 0.5 1 d R U P A 1
O39 O 0.3099(3) 0.250000 1.0229(6) 0.052(2) Uani 1 2 d S TU P . .
N1 N -0.2015(2) -0.3689(4) 0.8964(4) 0.0270(11) Uani 1 1 d . . . . .
N5 N -0.1851(2) -0.3472(4) 0.7898(4) 0.0281(11) Uani 1 1 d . . . . .
N11 N -0.0596(3) -0.1522(6) 0.7794(5) 0.0426(15) Uani 1 1 d . . . . .
N41 N 0.4085(5) 0.250000 1.0012(12) 0.108(6) Uani 1 2 d S TU P . .
C41 C 0.4618(7) 0.250000 0.9390(19) 0.158(11) Uani 1 2 d S TU P . .
H41A H 0.497131 0.250000 0.986011 0.238 Uiso 0.5 1 calc R U P B -1
H41B H 0.462580 0.183691 0.893946 0.238 Uiso 0.5 1 calc R U P B -1
H41C H 0.462581 0.316309 0.893946 0.238 Uiso 0.5 1 calc R U P B -1
C6 C -0.2048(3) -0.4217(5) 0.7190(5) 0.0334(15) Uani 1 1 d . . . . .
H6 H -0.198108 -0.423442 0.644243 0.040 Uiso 1 1 calc R U . . .
C7 C -0.2367(3) -0.4947(5) 0.7797(5) 0.0306(14) Uani 1 1 d . . . . .
C8 C -0.2342(3) -0.4569(5) 0.8884(5) 0.0339(15) Uani 1 1 d . . . . .
H8 H -0.254006 -0.492016 0.946383 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1523(4) -0.250000 0.7611(8) 0.0286(19) Uani 1 2 d S T P . .
H9 H -0.146265 -0.250000 0.682083 0.034 Uiso 1 2 d R U P . .
C10 C -0.0914(4) -0.250000 0.8144(8) 0.034(2) Uani 1 2 d S T P . .
H10 H -0.095948 -0.250000 0.893622 0.041 Uiso 1 2 d R U P . .
C12 C -0.0262(3) -0.0877(5) 0.8422(6) 0.0337(14) Uani 1 1 d . . . . .
H12 H -0.021430 -0.091222 0.917328 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0005(4) -0.0150(8) 0.7715(6) 0.062(3) Uani 1 1 d . . . . .
C26 C 0.0412(4) 0.0747(7) 0.7993(6) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.2305(3) 0.0891(5) 0.7636(5) 0.0351(16) Uani 1 1 d . . . . .
C40 C 0.3576(5) 0.250000 0.9724(11) 0.059(3) Uani 1 2 d S TU P . .
H40 H 0.352635 0.250000 0.897202 0.071 Uiso 1 2 calc R U P . .
O43 O 0.2402(4) 0.250000 0.4520(7) 0.061(2) Uani 1 2 d S TU P . .
C44 C 0.2833(8) 0.250000 0.5121(16) 0.136(9) Uani 1 2 d S TU P . .
H44 H 0.275467 0.272081 0.583467 0.163 Uiso 0.5 1 calc R U P . .
O1 O 0.1217(8) 0.4872(16) 0.5136(15) 0.097(6) Uani 0.5 1 d G . P . .
H1A H 0.103336 0.465617 0.571352 0.146 Uiso 0.5 1 d G U P . .
H1B H 0.151396 0.440734 0.506119 0.146 Uiso 0.5 1 d G U P . .
N45 N 0.3414(10) 0.222(2) 0.489(2) 0.237(13) Uani 0.5 1 d D U P . .
C46 C 0.3502(15) 0.164(4) 0.380(3) 0.25(2) Uani 0.5 1 d D U P . .
H46A H 0.349360 0.083046 0.390566 0.381 Uiso 0.5 1 calc R U P . .
H46B H 0.317626 0.185292 0.331759 0.381 Uiso 0.5 1 calc R U P . .
H46C H 0.389162 0.185292 0.349805 0.381 Uiso 0.5 1 calc R U P . .
C47 C 0.3892(15) 0.250000 0.578(3) 0.36(2) Uani 1 2 d DS TU P . .
H47A H 0.405260 0.180997 0.607814 0.545 Uiso 0.5 1 calc R U P . .
H47B H 0.422214 0.293188 0.546763 0.545 Uiso 0.5 1 calc R U P . .
H47C H 0.369853 0.293188 0.634634 0.545 Uiso 0.5 1 calc R U P . .
N15 N -0.0584(5) -0.1264(8) 0.6714(7) 0.093(4) Uani 1 1 d . . . . .
C14 C -0.0229(7) -0.0419(12) 0.6679(8) 0.127(7) Uani 1 1 d . . . . .
H14 H -0.012948 -0.002568 0.604750 0.152 Uiso 1 1 calc R U . . .
C42 C 0.4104(14) 0.250000 1.113(2) 0.30(2) Uani 1 2 d S TU P . .
H42A H 0.452575 0.250000 1.136440 0.451 Uiso 0.5 1 calc R U P C -1
H42B H 0.390021 0.316309 1.139752 0.451 Uiso 0.5 1 calc R U P C -1
H42C H 0.390021 0.183691 1.139752 0.451 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O28 Mn1 O3 86.79(18) 8_565 . ?
O28 Mn1 O3 86.79(18) . . ?
O28 Mn1 O28 89.9(5) . 8_565 ?
O28 Mn1 O38 92.5(2) . . ?
O28 Mn1 O38 92.5(2) 8_565 . ?
O31 Mn1 O3 94.64(17) 8_565 . ?
O31 Mn1 O3 94.64(17) . . ?
O31 Mn1 O28 177.7(3) . 8_565 ?
O31 Mn1 O28 92.0(3) . . ?
O31 Mn1 O28 177.7(3) 8_565 . ?
O31 Mn1 O28 92.0(3) 8_565 8_565 ?
O31 Mn1 O31 86.1(4) . 8_565 ?
O31 Mn1 O38 86.09(19) . . ?
O31 Mn1 O38 86.09(19) 8_565 . ?
O38 Mn1 O3 179.0(2) . . ?
O3 Mn2 N1 96.02(18) . 4_557 ?
O3 Mn2 N1 96.02(18) . 5_557 ?
O30 Mn2 O3 92.34(17) 8_565 . ?
O30 Mn2 O3 92.34(17) . . ?
O30 Mn2 O30 101.0(3) 8_565 . ?
O30 Mn2 O39 88.92(19) 8_565 . ?
O30 Mn2 O39 88.92(19) . . ?
O30 Mn2 N1 165.14(18) . 5_557 ?
O30 Mn2 N1 90.93(17) . 4_557 ?
O30 Mn2 N1 90.93(17) 8_565 5_557 ?
O30 Mn2 N1 165.14(18) 8_565 4_557 ?
O39 Mn2 O3 178.0(2) . . ?
O39 Mn2 N1 82.4(2) . 4_557 ?
O39 Mn2 N1 82.4(2) . 5_557 ?
N1 Mn2 N1 76.0(2) 5_557 4_557 ?
Mn1 O3 H3A 110.0 . . ?
Mn1 O3 H3B 110.0 . . ?
Mn2 O3 Mn1 108.6(2) . . ?
Mn2 O3 H3A 110.0 . . ?
Mn2 O3 H3B 110.0 . . ?
H3A O3 H3B 108.3 . . ?
C26 O28 Mn1 129.2(5) . . ?
C29 O30 Mn2 134.8(4) . . ?
C29 O31 Mn1 134.6(4) . . ?
Mn1 O38 H38 115.8 . . ?
C40 O39 Mn2 127.9(8) . . ?
N5 N1 Mn2 131.1(3) . 5_557 ?
C8 N1 Mn2 118.6(4) . 5_557 ?
C8 N1 N5 102.9(5) . . ?
N1 N5 C9 121.6(5) . . ?
C6 N5 N1 114.9(5) . . ?
C6 N5 C9 123.5(6) . . ?
C12 N11 C10 124.7(7) . . ?
C12 N11 N15 115.8(6) . . ?
N15 N11 C10 119.3(6) . . ?
C40 N41 C41 128.7(17) . . ?
C40 N41 C42 109.5(17) . . ?
C42 N41 C41 121.8(19) . . ?
N41 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
N41 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C6 H6 128.3 . . ?
N5 C6 C7 103.4(5) . . ?
C7 C6 H6 128.3 . . ?
C6 C7 C8 107.8(5) . . ?
C6 C7 C29 123.7(6) . 3_446 ?
C8 C7 C29 128.4(5) . 3_446 ?
N1 C8 C7 110.9(5) . . ?
N1 C8 H8 124.5 . . ?
C7 C8 H8 124.5 . . ?
N5 C9 N5 110.6(7) 8 . ?
N5 C9 H9 108.6 . . ?
N5 C9 H9 108.6 8 . ?
N5 C9 C10 110.2(5) . . ?
N5 C9 C10 110.2(5) 8 . ?
C10 C9 H9 108.8 . . ?
N11 C10 N11 109.8(8) 8 . ?
N11 C10 C9 107.6(6) 8 . ?
N11 C10 C9 107.6(6) . . ?
N11 C10 H10 110.6 8 . ?
N11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
N11 C12 H12 128.6 . . ?
N11 C12 C13 102.8(6) . . ?
C13 C12 H12 128.6 . . ?
C12 C13 C26 125.5(7) . . ?
C12 C13 C14 107.4(7) . . ?
C14 C13 C26 127.1(7) . . ?
O27 C26 C13 118.2(6) . . ?
O28 C26 O27 128.5(7) . . ?
O28 C26 C13 113.3(7) . . ?
O30 C29 C7 117.4(5) . 3_546 ?
O31 C29 O30 128.8(5) . . ?
O31 C29 C7 113.8(6) . 3_546 ?
O39 C40 H40 114.4 . . ?
N41 C40 O39 131.3(15) . . ?
N41 C40 H40 114.4 . . ?
O43 C44 H44 116.2(9) . 8_565 ?
O43 C44 H44 116.2 . . ?
O43 C44 N45 128(2) . . ?
H44 C44 H44 32.6 . 8_565 ?
N45 C44 H44 107.6(13) . 8_565 ?
N45 C44 H44 116.2 . . ?
H1A O1 H1B 104.5 . . ?
C44 N45 C46 94(2) . 8_565 ?
C44 N45 C46 115(2) . . ?
C44 N45 C47 116(3) . . ?
N45 N45 C44 75.7(10) 8_565 . ?
N45 N45 C46 117.1(15) 8_565 . ?
N45 N45 C46 45.0(19) 8_565 8_565 ?
N45 N45 C47 77.6(9) 8_565 . ?
C46 N45 C46 72(3) . 8_565 ?
C46 N45 C47 130(3) . . ?
C47 N45 C46 106(2) . 8_565 ?
N45 C46 H46A 109.5 . . ?
N45 C46 H46B 109.5 . . ?
N45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N45 C47 H47A 109.5 . . ?
N45 C47 H47A 134.2(9) . 8_565 ?
N45 C47 H47B 109.5 . . ?
N45 C47 H47B 96.1(17) . 8_565 ?
N45 C47 H47C 96.1(13) . 8_565 ?
N45 C47 H47C 109.5 . . ?
H47A C47 H47A 116.4 . 8_565 ?
H47A C47 H47B 55.2 . 8_565 ?
H47A C47 H47B 109.5 8_565 8_565 ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 8_565 8_565 ?
H47A C47 H47C 55.2 . 8_565 ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47A 55.2 . 8_565 ?
H47B C47 H47B 64.3 . 8_565 ?
H47B C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 8_565 8_565 ?
H47B C47 H47C 154.0 . 8_565 ?
H47C C47 H47A 55.2 . 8_565 ?
H47C C47 H47B 154.0 . 8_565 ?
H47C C47 H47C 64.3 . 8_565 ?
C14 N15 N11 102.8(7) . . ?
C13 C14 H14 124.4 . . ?
N15 C14 C13 111.1(9) . . ?
N15 C14 H14 124.4 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 O3 2.411(6) . ?
Mn1 O28 2.077(5) . ?
Mn1 O28 2.077(5) 8_565 ?
Mn1 O31 2.074(5) . ?
Mn1 O31 2.074(5) 8_565 ?
Mn1 O38 2.276(6) . ?
Mn2 O3 2.182(5) . ?
Mn2 O30 2.091(4) 8_565 ?
Mn2 O30 2.091(4) . ?
Mn2 O39 2.180(7) . ?
Mn2 N1 2.331(5) 5_557 ?
Mn2 N1 2.331(5) 4_557 ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
O27 C26 1.292(9) . ?
O28 C26 1.266(9) . ?
O30 C29 1.306(8) . ?
O31 C29 1.260(8) . ?
O38 H38 1.0098 . ?
O39 C40 1.232(13) . ?
N1 N5 1.412(7) . ?
N1 C8 1.289(7) . ?
N5 C6 1.338(7) . ?
N5 C9 1.426(7) . ?
N11 C10 1.442(8) . ?
N11 C12 1.331(9) . ?
N11 N15 1.392(10) . ?
N41 C41 1.415(19) . ?
N41 C40 1.186(16) . ?
N41 C42 1.40(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.362(8) . ?
C7 C8 1.439(8) . ?
C7 C29 1.457(7) 3_446 ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.505(13) . ?
C10 H10 0.9999 . ?
C12 H12 0.9500 . ?
C12 C13 1.372(10) . ?
C13 C26 1.465(10) . ?
C13 C14 1.428(13) . ?
C40 H40 0.9500 . ?
O43 C44 1.216(19) . ?
C44 H44 0.9500 8_565 ?
C44 H44 0.9500 . ?
C44 N45 1.36(3) . ?
O1 H1A 0.8707 . ?
O1 H1B 0.8695 . ?
N45 N45 0.67(5) 8_565 ?
N45 C46 1.95(4) 8_565 ?
N45 C46 1.552(19) . ?
N45 C47 1.573(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 8_565 ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 8_565 ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47C 0.9800 8_565 ?
N15 C14 1.288(12) . ?
C14 H14 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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 O28 C26 O27 7.6(17) . . . . ?
Mn1 O28 C26 C13 -172.3(7) . . . . ?
Mn1 O31 C29 O30 -9.4(14) . . . . ?
Mn1 O31 C29 C7 169.3(6) . . . 3_546 ?
Mn2 O30 C29 O31 -10.5(13) . . . . ?
Mn2 O30 C29 C7 170.9(5) . . . 3_546 ?
Mn2 O39 C40 N41 180.000(4) . . . . ?
Mn2 N1 N5 C6 -151.3(5) 5_557 . . . ?
Mn2 N1 N5 C9 26.3(8) 5_557 . . . ?
Mn2 N1 C8 C7 156.1(5) 5_557 . . . ?
N1 N5 C6 C7 1.5(8) . . . . ?
N1 N5 C9 N5 -59.8(10) . . . 8 ?
N1 N5 C9 C10 62.2(8) . . . . ?
N5 N1 C8 C7 2.7(7) . . . . ?
N5 C6 C7 C8 0.2(8) . . . . ?
N5 C6 C7 C29 177.2(7) . . . 3_446 ?
N5 C9 C10 N11 -178.0(6) 8 . . 8 ?
N5 C9 C10 N11 178.0(6) . . . . ?
N5 C9 C10 N11 59.8(9) . . . 8 ?
N5 C9 C10 N11 -59.8(9) 8 . . . ?
N11 C12 C13 C26 -179.7(10) . . . . ?
N11 C12 C13 C14 1.4(12) . . . . ?
N11 N15 C14 C13 1.3(17) . . . . ?
C41 N41 C40 O39 180.000(3) . . . . ?
C6 N5 C9 N5 117.5(7) . . . 8 ?
C6 N5 C9 C10 -120.5(8) . . . . ?
C6 C7 C8 N1 -2.0(9) . . . . ?
C8 N1 N5 C6 -2.8(8) . . . . ?
C8 N1 N5 C9 174.8(6) . . . . ?
C9 N5 C6 C7 -176.0(6) . . . . ?
C10 N11 C12 C13 173.5(8) . . . . ?
C10 N11 N15 C14 -174.9(11) . . . . ?
C12 N11 C10 N11 -104.6(8) . . . 8 ?
C12 N11 C10 C9 138.6(8) . . . . ?
C12 N11 N15 C14 -0.3(14) . . . . ?
C12 C13 C26 O27 -1.6(16) . . . . ?
C12 C13 C26 O28 178.3(10) . . . . ?
C12 C13 C14 N15 -1.8(18) . . . . ?
C26 C13 C14 N15 179.4(12) . . . . ?
C29 C7 C8 N1 -178.8(7) 3_446 . . . ?
O43 C44 N45 N45 101.4(10) . . . 8_565 ?
O43 C44 N45 C46 60(3) . . . 8_565 ?
O43 C44 N45 C46 -12.2(16) . . . . ?
O43 C44 N45 C47 169.8(9) . . . . ?
N15 N11 C10 N11 69.5(11) . . . 8 ?
N15 N11 C10 C9 -47.3(10) . . . . ?
N15 N11 C12 C13 -0.7(11) . . . . ?
C14 C13 C26 O27 177.0(13) . . . . ?
C14 C13 C26 O28 -3.1(18) . . . . ?
C42 N41 C40 O39 0.000(5) . . . . ?
