#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:57:23 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247462.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_7247462
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         'C26 H36 Mn2 N8 O12'
_chemical_formula_sum            'C26 H36 Mn2 N8 O12'
_chemical_formula_weight         762.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-04
_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                 101.7980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.13640(10)
_cell_length_b                   16.5273(3)
_cell_length_c                   21.5295(3)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8210
_cell_measurement_theta_min      3.8140
_cell_volume                     3182.28(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  63.00   0.75   40.00    --   18.87 -19.00  30.00  156
  2  ω    -25.00  21.50   0.75   40.00    --  -19.50 -99.00 -60.00   62
  3  ω    -95.00 -35.00   0.75   40.00    --  -19.50-178.00-180.00   80
  4  ω    -50.00  50.50   0.75   40.00    --  -19.50  77.00  90.00  134
  5  ω    -41.00 -15.50   0.75   40.00    --  -19.50  57.00-150.00   34
  6  ω    -90.00  10.50   0.75   40.00    --  -19.50 -77.00  90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28904
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+3.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6122
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00881a2.cif
_cod_data_source_block           jsx02
_cod_depositor_comments
'Adding full bibliography for 7247455--7247462.cif.'
_cod_database_code               7247462
_shelx_shelxl_version_number     2018/3
_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   0.895
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H,H) groups, All Mn(H,H,H,H)
  groups
2. Restrained distances
 O64-H64B
 -0.95 with sigma of 0.02
 O61-H61B
 -0.95 with sigma of 0.02
 O62-H62B
 -0.95 with sigma of 0.02
 O63-H63B
 -0.95 with sigma of 0.02
 O64-H64A
 -0.95 with sigma of 0.02
 O61-H61A
 -0.95 with sigma of 0.02
 O62-H62A
 -0.95 with sigma of 0.02
 O63-H63A
 -0.95 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C31(H31A,H31B)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.11963(3) 0.75223(2) 0.39987(2) 0.01356(7) Uani 1 1 d . . . . .
C1 C -0.0437(2) 0.68845(12) 0.06304(9) 0.0185(4) Uani 1 1 d . . . . .
H1A H 0.026613 0.732731 0.058824 0.022 Uiso 1 1 calc R U . . .
H1B H -0.121165 0.686560 0.023512 0.022 Uiso 1 1 calc R U . . .
Mn2 Mn -0.33408(3) 0.75002(2) 0.38934(2) 0.01402(7) Uani 1 1 d . . . . .
H61A H -0.516(2) 0.6674(13) 0.3066(9) 0.021 Uiso 1 1 d D U . . .
H62A H -0.5331(19) 0.7751(14) 0.4757(11) 0.021 Uiso 1 1 d D U . . .
H63A H 0.268(3) 0.7250(11) 0.5122(11) 0.021 Uiso 1 1 d D U . . .
H64A H 0.345(2) 0.6414(14) 0.3812(10) 0.021 Uiso 1 1 d D U . . .
N11 N -0.11403(18) 0.70548(10) 0.11611(7) 0.0165(3) Uani 1 1 d . . . . .
N12 N -0.26695(18) 0.70795(11) 0.10588(8) 0.0201(4) Uani 1 1 d . . . . .
C13 C -0.2973(2) 0.71560(13) 0.16336(9) 0.0195(4) Uani 1 1 d . . . . .
C14 C -0.1638(2) 0.71778(12) 0.21065(9) 0.0161(4) Uani 1 1 d . . . . .
C15 C -0.0484(2) 0.71120(12) 0.17814(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C -0.4566(2) 0.71840(18) 0.17051(11) 0.0352(6) Uani 1 1 d . . . . .
H16A H -0.522271 0.723126 0.128559 0.053 Uiso 1 1 calc R U . . .
H16B H -0.471298 0.765216 0.196487 0.053 Uiso 1 1 calc R U . . .
H16C H -0.480538 0.668696 0.191162 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1177(2) 0.71064(16) 0.19971(11) 0.0303(5) Uani 1 1 d . . . . .
H17A H 0.153887 0.654673 0.202342 0.045 Uiso 1 1 calc R U . . .
H17B H 0.144847 0.736118 0.241585 0.045 Uiso 1 1 calc R U . . .
H17C H 0.163320 0.740747 0.169338 0.045 Uiso 1 1 calc R U . . .
C18 C -0.1475(2) 0.72446(12) 0.28038(9) 0.0164(4) Uani 1 1 d . . . . .
O19 O -0.26379(17) 0.72844(10) 0.30212(7) 0.0276(4) Uani 1 1 d . . . . .
O20 O -0.01663(16) 0.72333(10) 0.31288(7) 0.0264(3) Uani 1 1 d . . . . .
N21 N 0.03697(18) 0.61211(10) 0.07096(7) 0.0162(3) Uani 1 1 d . . . . .
N22 N 0.18647(18) 0.61272(10) 0.06973(8) 0.0178(3) Uani 1 1 d . . . . .
C23 C 0.2295(2) 0.53578(12) 0.07617(9) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.1069(2) 0.48533(12) 0.08149(8) 0.0149(4) Uani 1 1 d . . . . .
C25 C -0.0150(2) 0.53703(12) 0.07804(8) 0.0154(4) Uani 1 1 d . . . . .
C26 C 0.3893(2) 0.51532(13) 0.07699(11) 0.0235(4) Uani 1 1 d . . . . .
H26A H 0.437029 0.560579 0.059421 0.035 Uiso 1 1 calc R U . . .
H26B H 0.393952 0.466767 0.051338 0.035 Uiso 1 1 calc R U . . .
H26C H 0.441642 0.505195 0.120764 0.035 Uiso 1 1 calc R U . . .
C27 C -0.1742(2) 0.52185(14) 0.08182(10) 0.0230(4) Uani 1 1 d . . . . .
H27A H -0.189572 0.536984 0.124027 0.034 Uiso 1 1 calc R U . . .
H27B H -0.197321 0.464332 0.074320 0.034 Uiso 1 1 calc R U . . .
H27C H -0.240078 0.554278 0.049582 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1047(2) 0.39588(12) 0.08484(9) 0.0164(4) Uani 1 1 d . . . . .
O29 O 0.22641(17) 0.36028(9) 0.08679(8) 0.0316(4) Uani 1 1 d . . . . .
O30 O -0.01809(16) 0.36160(9) 0.08236(8) 0.0272(3) Uani 1 1 d . . . . .
C31 C -0.8878(2) 1.04055(12) 0.16110(9) 0.0184(4) Uani 1 1 d . . . . .
H31A H -0.833883 1.079886 0.139295 0.022 Uiso 1 1 calc R U . . .
H31B H -0.953707 1.071400 0.183723 0.022 Uiso 1 1 calc R U . . .
N41 N -0.97923(18) 0.98836(10) 0.11391(7) 0.0166(3) Uani 1 1 d . . . . .
N42 N -1.13089(18) 0.98719(10) 0.11138(8) 0.0181(3) Uani 1 1 d . . . . .
C43 C -1.1855(2) 0.93725(12) 0.06395(9) 0.0168(4) Uani 1 1 d . . . . .
C44 C -1.0696(2) 0.90617(12) 0.03567(9) 0.0157(4) Uani 1 1 d . . . . .
C45 C -0.9383(2) 0.94039(12) 0.06950(9) 0.0157(4) Uani 1 1 d . . . . .
C46 C -1.3502(2) 0.92127(14) 0.04847(11) 0.0256(5) Uani 1 1 d . . . . .
H46A H -1.400128 0.956128 0.074563 0.038 Uiso 1 1 calc R U . . .
H46B H -1.368913 0.864432 0.057218 0.038 Uiso 1 1 calc R U . . .
H46C H -1.389380 0.932796 0.003492 0.038 Uiso 1 1 calc R U . . .
C47 C -0.7787(2) 0.93269(14) 0.06352(10) 0.0221(4) Uani 1 1 d . . . . .
H47A H -0.728413 0.985000 0.072669 0.033 Uiso 1 1 calc R U . . .
H47B H -0.774624 0.915894 0.020260 0.033 Uiso 1 1 calc R U . . .
H47C H -0.728541 0.892142 0.093730 0.033 Uiso 1 1 calc R U . . .
C48 C -1.0850(2) 0.85303(11) -0.02125(9) 0.0156(4) Uani 1 1 d . . . . .
O49 O -0.96854(16) 0.82681(9) -0.03565(7) 0.0227(3) Uani 1 1 d . . . . .
O50 O -1.21604(16) 0.83900(9) -0.05077(7) 0.0239(3) Uani 1 1 d . . . . .
N51 N -0.78013(17) 0.99524(10) 0.20691(7) 0.0167(3) Uani 1 1 d . . . . .
N52 N -0.63199(18) 0.99933(10) 0.20404(8) 0.0188(4) Uani 1 1 d . . . . .
C53 C -0.5647(2) 0.94549(12) 0.24609(9) 0.0174(4) Uani 1 1 d . . . . .
C54 C -0.6698(2) 0.90644(12) 0.27657(9) 0.0154(4) Uani 1 1 d . . . . .
C55 C -0.8071(2) 0.94074(12) 0.24998(9) 0.0155(4) Uani 1 1 d . . . . .
C56 C -0.9609(2) 0.92607(14) 0.26066(10) 0.0238(5) Uani 1 1 d . . . . .
H56A H -1.010274 0.978013 0.264253 0.036 Uiso 1 1 calc R U . . .
H56B H -0.955326 0.895100 0.299892 0.036 Uiso 1 1 calc R U . . .
H56C H -1.018415 0.895449 0.224860 0.036 Uiso 1 1 calc R U . . .
C57 C -0.3987(2) 0.93498(14) 0.25540(10) 0.0256(5) Uani 1 1 d . . . . .
H57A H -0.359799 0.971026 0.226449 0.038 Uiso 1 1 calc R U . . .
H57B H -0.375932 0.878735 0.246518 0.038 Uiso 1 1 calc R U . . .
H57C H -0.351878 0.948319 0.299320 0.038 Uiso 1 1 calc R U . . .
C58 C -0.6405(2) 0.84071(12) 0.32472(9) 0.0160(4) Uani 1 1 d . . . . .
O59 O -0.73704(17) 0.82520(10) 0.35575(8) 0.0323(4) Uani 1 1 d . . . . .
O60 O -0.51919(17) 0.80415(10) 0.32905(8) 0.0322(4) Uani 1 1 d . . . . .
O61 O -0.49251(17) 0.63733(10) 0.34242(8) 0.0261(3) Uani 1 1 d D . . . .
H61B H -0.445(3) 0.5887(18) 0.3328(13) 0.039 Uiso 1 1 d D U . . .
H62B H -0.379(3) 0.7828(17) 0.5142(9) 0.039 Uiso 1 1 d D U . . .
H63B H 0.254(3) 0.8137(14) 0.5199(11) 0.039 Uiso 1 1 d D U . . .
O62 O -0.43425(18) 0.77815(13) 0.47317(8) 0.0381(4) Uani 1 1 d D . . . .
O63 O 0.28303(16) 0.77174(9) 0.49581(7) 0.0225(3) Uani 1 1 d D . . . .
O64 O 0.26273(17) 0.64472(10) 0.39793(8) 0.0284(4) Uani 1 1 d D . . . .
H64B H 0.215(3) 0.5949(12) 0.3899(13) 0.043 Uiso 1 1 d D 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'
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
_geom_angle_publ_flag
O20 Mn1 O30 98.98(6) . 2 ?
O20 Mn1 O49 101.82(6) . 4_676 ?
O20 Mn1 O59 92.16(6) . 1_655 ?
O20 Mn1 O63 174.11(6) . . ?
O20 Mn1 O64 92.62(6) . . ?
O30 Mn1 O49 99.51(6) 2 4_676 ?
O30 Mn1 O59 85.94(6) 2 1_655 ?
O30 Mn1 O63 86.89(6) 2 . ?
O30 Mn1 O64 168.20(6) 2 . ?
O49 Mn1 O63 76.66(6) 4_676 . ?
O49 Mn1 O64 80.05(6) 4_676 . ?
O59 Mn1 O49 163.92(6) 1_655 4_676 ?
O59 Mn1 O63 88.63(6) 1_655 . ?
O59 Mn1 O64 91.53(6) 1_655 . ?
O64 Mn1 O63 81.52(6) . . ?
H1A C1 H1B 107.9 . . ?
N11 C1 H1A 109.2 . . ?
N11 C1 H1B 109.2 . . ?
N11 C1 N21 111.85(15) . . ?
N21 C1 H1A 109.2 . . ?
N21 C1 H1B 109.2 . . ?
O19 Mn2 O61 76.63(6) . . ?
O19 Mn2 O62 172.87(6) . . ?
O29 Mn2 O19 98.70(7) 2 . ?
O29 Mn2 O50 107.66(6) 2 4_676 ?
O29 Mn2 O60 93.41(7) 2 . ?
O29 Mn2 O61 167.61(6) 2 . ?
O29 Mn2 O62 82.50(7) 2 . ?
O50 Mn2 O19 102.34(6) 4_676 . ?
O50 Mn2 O60 156.99(6) 4_676 . ?
O50 Mn2 O61 84.64(6) 4_676 . ?
O50 Mn2 O62 83.89(6) 4_676 . ?
O60 Mn2 O19 82.94(6) . . ?
O60 Mn2 O61 74.72(6) . . ?
O60 Mn2 O62 89.97(6) . . ?
O62 Mn2 O61 100.75(6) . . ?
N12 N11 C1 118.78(15) . . ?
C15 N11 C1 127.94(17) . . ?
C15 N11 N12 112.87(16) . . ?
C13 N12 N11 104.69(15) . . ?
N12 C13 C14 110.96(17) . . ?
N12 C13 C16 119.47(18) . . ?
C14 C13 C16 129.54(18) . . ?
C13 C14 C18 128.45(18) . . ?
C15 C14 C13 105.48(16) . . ?
C15 C14 C18 126.07(17) . . ?
N11 C15 C14 106.01(16) . . ?
N11 C15 C17 121.60(18) . . ?
C14 C15 C17 132.38(18) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O19 C18 C14 117.84(17) . . ?
O19 C18 O20 125.36(18) . . ?
O20 C18 C14 116.77(17) . . ?
C18 O19 Mn2 140.47(13) . . ?
C18 O20 Mn1 145.49(14) . . ?
N22 N21 C1 118.31(16) . . ?
C25 N21 C1 129.07(17) . . ?
C25 N21 N22 112.59(16) . . ?
C23 N22 N21 105.38(16) . . ?
N22 C23 C24 110.41(17) . . ?
N22 C23 C26 118.98(18) . . ?
C24 C23 C26 130.60(18) . . ?
C23 C24 C28 127.53(18) . . ?
C25 C24 C23 105.71(17) . . ?
C25 C24 C28 126.60(17) . . ?
N21 C25 C24 105.91(16) . . ?
N21 C25 C27 122.00(17) . . ?
C24 C25 C27 132.08(18) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C28 C24 116.76(18) . . ?
O30 C28 C24 118.18(18) . . ?
O30 C28 O29 124.95(19) . . ?
C28 O29 Mn2 142.25(14) . 2_545 ?
C28 O30 Mn1 143.97(14) . 2_545 ?
H31A C31 H31B 107.9 . . ?
N41 C31 H31A 109.1 . . ?
N41 C31 H31B 109.1 . . ?
N51 C31 H31A 109.1 . . ?
N51 C31 H31B 109.1 . . ?
N51 C31 N41 112.37(16) . . ?
N42 N41 C31 117.70(16) . . ?
C45 N41 C31 129.60(17) . . ?
C45 N41 N42 112.68(15) . . ?
C43 N42 N41 104.84(15) . . ?
N42 C43 C44 111.00(17) . . ?
N42 C43 C46 118.90(17) . . ?
C44 C43 C46 130.10(18) . . ?
C43 C44 C48 127.70(17) . . ?
C45 C44 C43 105.50(17) . . ?
C45 C44 C48 126.66(18) . . ?
N41 C45 C44 105.99(17) . . ?
N41 C45 C47 121.74(17) . . ?
C44 C45 C47 132.27(18) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O49 C48 C44 117.87(17) . . ?
O49 C48 O50 125.72(19) . . ?
O50 C48 C44 116.41(17) . . ?
C48 O49 Mn1 144.47(13) . 4_475 ?
C48 O50 Mn2 139.05(13) . 4_475 ?
N52 N51 C31 118.88(16) . . ?
C55 N51 C31 128.11(17) . . ?
C55 N51 N52 112.63(15) . . ?
C53 N52 N51 105.09(15) . . ?
N52 C53 C54 110.90(17) . . ?
N52 C53 C57 118.93(17) . . ?
C54 C53 C57 130.17(18) . . ?
C53 C54 C58 127.62(17) . . ?
C55 C54 C53 105.21(17) . . ?
C55 C54 C58 127.13(17) . . ?
N51 C55 C54 106.17(17) . . ?
N51 C55 C56 121.66(17) . . ?
C54 C55 C56 132.16(18) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O59 C58 C54 118.75(17) . . ?
O59 C58 O60 125.39(19) . . ?
O60 C58 C54 115.83(17) . . ?
C58 O59 Mn1 157.64(15) . 1_455 ?
C58 O60 Mn2 147.02(14) . . ?
Mn2 O61 H61A 87.1(15) . . ?
Mn2 O61 H61B 118.3(16) . . ?
H61A O61 H61B 108(2) . . ?
Mn2 O62 H62A 127.5(14) . . ?
Mn2 O62 H62B 123.9(17) . . ?
H62A O62 H62B 107(2) . . ?
Mn1 O63 H63A 96.4(16) . . ?
Mn1 O63 H63B 113.1(16) . . ?
H63A O63 H63B 110(2) . . ?
Mn1 O64 H64A 127.0(15) . . ?
Mn1 O64 H64B 117.2(17) . . ?
H64A O64 H64B 106(2) . . ?
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 O20 2.0813(14) . ?
Mn1 O30 2.1023(15) 2 ?
Mn1 O49 2.1772(14) 4_676 ?
Mn1 O59 2.1401(15) 1_655 ?
Mn1 O63 2.3105(15) . ?
Mn1 O64 2.2115(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.448(2) . ?
C1 N21 1.453(2) . ?
Mn2 O19 2.1353(15) . ?
Mn2 O29 2.0847(15) 2 ?
Mn2 O50 2.1028(14) 4_676 ?
Mn2 O60 2.1090(15) . ?
Mn2 O61 2.4468(16) . ?
Mn2 O62 2.2330(17) . ?
N11 N12 1.370(2) . ?
N11 C15 1.351(2) . ?
N12 C13 1.329(3) . ?
C13 C14 1.420(3) . ?
C13 C16 1.495(3) . ?
C14 C15 1.384(3) . ?
C14 C18 1.482(3) . ?
C15 C17 1.494(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O19 1.247(2) . ?
C18 O20 1.256(2) . ?
N21 N22 1.372(2) . ?
N21 C25 1.348(3) . ?
N22 C23 1.330(3) . ?
C23 C24 1.420(3) . ?
C23 C26 1.495(3) . ?
C24 C25 1.394(3) . ?
C24 C28 1.480(3) . ?
C25 C27 1.494(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O29 1.251(2) . ?
C28 O30 1.248(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N41 1.459(2) . ?
C31 N51 1.450(2) . ?
N41 N42 1.376(2) . ?
N41 C45 1.352(2) . ?
N42 C43 1.328(2) . ?
C43 C44 1.421(3) . ?
C43 C46 1.497(3) . ?
C44 C45 1.390(3) . ?
C44 C48 1.491(3) . ?
C45 C47 1.495(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O49 1.246(2) . ?
C48 O50 1.257(2) . ?
N51 N52 1.369(2) . ?
N51 C55 1.351(2) . ?
N52 C53 1.327(3) . ?
C53 C54 1.423(3) . ?
C53 C57 1.499(3) . ?
C54 C55 1.390(3) . ?
C54 C58 1.488(3) . ?
C55 C56 1.489(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O59 1.237(2) . ?
C58 O60 1.249(2) . ?
O61 H61A 0.906(16) . ?
O61 H61B 0.96(3) . ?
O62 H62A 0.918(16) . ?
O62 H62B 0.925(17) . ?
O63 H63A 0.872(16) . ?
O63 H63B 0.936(17) . ?
O64 H64A 0.898(16) . ?
O64 H64B 0.931(17) . ?
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
C1 N11 N12 C13 173.35(17) . . . . ?
C1 N11 C15 C14 -172.47(19) . . . . ?
C1 N11 C15 C17 8.2(3) . . . . ?
C1 N21 N22 C23 -178.31(16) . . . . ?
C1 N21 C25 C24 177.97(17) . . . . ?
C1 N21 C25 C27 -3.0(3) . . . . ?
N11 C1 N21 N22 -122.70(18) . . . . ?
N11 C1 N21 C25 59.3(3) . . . . ?
N11 N12 C13 C14 -0.2(2) . . . . ?
N11 N12 C13 C16 -178.6(2) . . . . ?
N12 N11 C15 C14 0.0(2) . . . . ?
N12 N11 C15 C17 -179.33(19) . . . . ?
N12 C13 C14 C15 0.2(2) . . . . ?
N12 C13 C14 C18 -179.0(2) . . . . ?
C13 C14 C15 N11 -0.1(2) . . . . ?
C13 C14 C15 C17 179.1(2) . . . . ?
C13 C14 C18 O19 0.4(3) . . . . ?
C13 C14 C18 O20 178.4(2) . . . . ?
C14 C18 O19 Mn2 -171.77(16) . . . . ?
C14 C18 O20 Mn1 159.95(18) . . . . ?
C15 N11 N12 C13 0.1(2) . . . . ?
C15 C14 C18 O19 -178.7(2) . . . . ?
C15 C14 C18 O20 -0.6(3) . . . . ?
C16 C13 C14 C15 178.4(2) . . . . ?
C16 C13 C14 C18 -0.8(4) . . . . ?
C18 C14 C15 N11 179.11(19) . . . . ?
C18 C14 C15 C17 -1.6(4) . . . . ?
O19 C18 O20 Mn1 -22.2(4) . . . . ?
O20 C18 O19 Mn2 10.4(4) . . . . ?
N21 C1 N11 N12 -114.83(19) . . . . ?
N21 C1 N11 C15 57.3(3) . . . . ?
N21 N22 C23 C24 0.1(2) . . . . ?
N21 N22 C23 C26 -179.75(16) . . . . ?
N22 N21 C25 C24 -0.2(2) . . . . ?
N22 N21 C25 C27 178.88(16) . . . . ?
N22 C23 C24 C25 -0.2(2) . . . . ?
N22 C23 C24 C28 175.38(17) . . . . ?
C23 C24 C25 N21 0.2(2) . . . . ?
C23 C24 C25 C27 -178.7(2) . . . . ?
C23 C24 C28 O29 4.3(3) . . . . ?
C23 C24 C28 O30 -172.19(18) . . . . ?
C24 C28 O29 Mn2 161.50(17) . . . 2_545 ?
C24 C28 O30 Mn1 -163.24(16) . . . 2_545 ?
C25 N21 N22 C23 0.0(2) . . . . ?
C25 C24 C28 O29 179.02(18) . . . . ?
C25 C24 C28 O30 2.5(3) . . . . ?
C26 C23 C24 C25 179.63(19) . . . . ?
C26 C23 C24 C28 -4.8(3) . . . . ?
C28 C24 C25 N21 -175.42(17) . . . . ?
C28 C24 C25 C27 5.7(3) . . . . ?
O29 C28 O30 Mn1 20.5(4) . . . 2_545 ?
O30 C28 O29 Mn2 -22.2(4) . . . 2_545 ?
C31 N41 N42 C43 178.38(16) . . . . ?
C31 N41 C45 C44 -177.96(18) . . . . ?
C31 N41 C45 C47 1.5(3) . . . . ?
C31 N51 N52 C53 -173.02(17) . . . . ?
C31 N51 C55 C54 172.20(18) . . . . ?
C31 N51 C55 C56 -6.9(3) . . . . ?
N41 C31 N51 N52 107.60(19) . . . . ?
N41 C31 N51 C55 -64.8(3) . . . . ?
N41 N42 C43 C44 -0.1(2) . . . . ?
N41 N42 C43 C46 179.36(17) . . . . ?
N42 N41 C45 C44 0.4(2) . . . . ?
N42 N41 C45 C47 179.81(17) . . . . ?
N42 C43 C44 C45 0.3(2) . . . . ?
N42 C43 C44 C48 -175.52(18) . . . . ?
C43 C44 C45 N41 -0.4(2) . . . . ?
C43 C44 C45 C47 -179.8(2) . . . . ?
C43 C44 C48 O49 -174.28(19) . . . . ?
C43 C44 C48 O50 6.0(3) . . . . ?
C44 C48 O49 Mn1 175.41(15) . . . 4_475 ?
C44 C48 O50 Mn2 -154.73(15) . . . 4_475 ?
C45 N41 N42 C43 -0.1(2) . . . . ?
C45 C44 C48 O49 10.7(3) . . . . ?
C45 C44 C48 O50 -168.96(19) . . . . ?
C46 C43 C44 C45 -179.1(2) . . . . ?
C46 C43 C44 C48 5.1(3) . . . . ?
C48 C44 C45 N41 175.51(17) . . . . ?
C48 C44 C45 C47 -3.9(3) . . . . ?
O49 C48 O50 Mn2 25.6(3) . . . 4_475 ?
O50 C48 O49 Mn1 -5.0(4) . . . 4_475 ?
N51 C31 N41 N42 117.68(18) . . . . ?
N51 C31 N41 C45 -64.1(3) . . . . ?
N51 N52 C53 C54 -0.2(2) . . . . ?
N51 N52 C53 C57 -179.49(17) . . . . ?
N52 N51 C55 C54 -0.6(2) . . . . ?
N52 N51 C55 C56 -179.64(18) . . . . ?
N52 C53 C54 C55 -0.1(2) . . . . ?
N52 C53 C54 C58 177.69(18) . . . . ?
C53 C54 C55 N51 0.4(2) . . . . ?
C53 C54 C55 C56 179.3(2) . . . . ?
C53 C54 C58 O59 165.3(2) . . . . ?
C53 C54 C58 O60 -16.4(3) . . . . ?
C54 C58 O59 Mn1 135.2(3) . . . 1_455 ?
C54 C58 O60 Mn2 140.9(2) . . . . ?
C55 N51 N52 C53 0.5(2) . . . . ?
C55 C54 C58 O59 -17.4(3) . . . . ?
C55 C54 C58 O60 160.9(2) . . . . ?
C57 C53 C54 C55 179.1(2) . . . . ?
C57 C53 C54 C58 -3.1(3) . . . . ?
C58 C54 C55 N51 -177.42(18) . . . . ?
C58 C54 C55 C56 1.5(4) . . . . ?
O59 C58 O60 Mn2 -40.9(4) . . . . ?
O60 C58 O59 Mn1 -42.9(5) . . . 1_455 ?
