#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:11:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/82/7058216.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_7058216
loop_
_publ_author_name
'Qin, Yin'
'Li, Yilin'
'Guo, Kaimeng'
'Tang, Huabiao'
'Hou, Lifen'
'Li, Gang'
_publ_section_title
;
 Water-assisted proton conductivity of two highly stable imidazole
 multi-carboxylate-based MOFs
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4859
_journal_paper_doi               10.1039/C9NJ00400A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C17 H14 Mn N3 O8, 3(H2 O)'
_chemical_formula_sum            'C17 H20 Mn N3 O11'
_chemical_formula_weight         497.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-15 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.380(2)
_cell_angle_beta                 111.018(2)
_cell_angle_gamma                117.458(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2225(3)
_cell_length_b                   11.0737(3)
_cell_length_c                   11.3556(2)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8580
_cell_measurement_theta_min      4.6040
_cell_volume                     1036.54(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00   -5.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000 -180.0000 196

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   77.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 162

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00  105.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 174

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  105.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -60.0000 174

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   77.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 162

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00  109.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -120.0000 220

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  110.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   77.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -120.0000 162

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00  110.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega   -1.00  109.00   0.5000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  120.0000 220

#__ type_ start__ end____ width___ exp.time_
 11 omega   88.00  176.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 176

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   98.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 114

#__ type_ start__ end____ width___ exp.time_
 13 omega   51.00   99.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega   53.00   89.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  107.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   63.00  173.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 220

#__ type_ start__ end____ width___ exp.time_
 18 omega   47.00  109.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 124

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00  102.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 124

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 21 omega  111.00  137.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega  135.00  178.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   72.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   68.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   77.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 26 omega  100.00  126.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   72.00  125.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 28 omega   69.00  114.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0370003000
_diffrn_orient_matrix_UB_12      0.1296657000
_diffrn_orient_matrix_UB_13      -0.0585998000
_diffrn_orient_matrix_UB_21      -0.1736877000
_diffrn_orient_matrix_UB_22      -0.0291703000
_diffrn_orient_matrix_UB_23      -0.0350329000
_diffrn_orient_matrix_UB_31      0.0580716000
_diffrn_orient_matrix_UB_32      0.0909537000
_diffrn_orient_matrix_UB_33      0.1327656000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.623
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0448
_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)+(0.0748P)²+0.3179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3316
_reflns_number_total             3703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00400a1.cif
_cod_data_source_block           gkm8
_cod_depositor_comments
'Adding full bibliography for 7058215--7058216.cif.'
_cod_original_cell_volume        1036.55(6)
_cod_database_code               7058216
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C15H15O3N2Mn1
_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   0.761
_shelx_estimated_absorpt_t_min   0.687
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H) groups
2. Restrained distances
 O11-H11B
 0.9 with sigma of 0.02
3.a Riding coordinates:
 O7(H7A,H7B), O9(H9A,H9B,H10A,H10B), O10(H11A,H11B)
3.b Rotating group:
 O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 N2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.1873(3) 0.7983(3) -0.1192(3) 0.0294(6) Uani 1 1 d .
C2 C 0.2661(3) 0.9400(3) -0.0365(2) 0.0260(5) Uani 1 1 d .
C3 C 0.3650(3) 1.0699(3) -0.0487(3) 0.0287(5) Uani 1 1 d .
C4 C 0.4340(4) 1.1191(3) -0.1443(3) 0.0367(7) Uani 1 1 d .
C5 C 0.3294(3) 1.0890(3) 0.1291(3) 0.0264(5) Uani 1 1 d .
C6 C 0.3525(3) 1.1530(3) 0.2558(3) 0.0274(5) Uani 1 1 d .
C7 C 0.4040(4) 1.1005(3) 0.3621(3) 0.0378(7) Uani 1 1 d .
H7 H 0.4189 1.0248 0.3515 0.045 Uiso 1 1 calc R
C8 C 0.4333(5) 1.1609(4) 0.4842(3) 0.0479(8) Uani 1 1 d .
H8 H 0.4658 1.1244 0.5547 0.057 Uiso 1 1 calc R
C9 C 0.4143(5) 1.2750(4) 0.5013(3) 0.0468(8) Uani 1 1 d .
H9 H 0.4351 1.3160 0.5832 0.056 Uiso 1 1 calc R
C10 C 0.3641(4) 1.3275(3) 0.3956(3) 0.0384(7) Uani 1 1 d .
H10 H 0.3527 1.4049 0.4073 0.046 Uiso 1 1 calc R
C11 C 0.3304(3) 1.2667(3) 0.2719(3) 0.0295(6) Uani 1 1 d .
C12 C 0.2572(3) 1.3179(3) 0.1588(3) 0.0297(6) Uani 1 1 d .
C13 C -0.0037(4) 0.9430(3) 0.2324(3) 0.0335(6) Uani 1 1 d .
H13 H -0.0118 0.9769 0.1575 0.040 Uiso 1 1 calc R
C14 C -0.0103(4) 1.0111(3) 0.3321(3) 0.0337(6) Uani 1 1 d .
H14 H -0.0228 1.0889 0.3232 0.040 Uiso 1 1 calc R
C15 C 0.0016(4) 0.9635(3) 0.4449(3) 0.0350(6) Uani 1 1 d .
C16 C 0.0160(7) 0.8450(4) 0.4501(4) 0.0621(12) Uani 1 1 d .
H16 H 0.0205 0.8070 0.5226 0.074 Uiso 1 1 calc R
C17 C 0.0236(6) 0.7841(4) 0.3478(4) 0.0569(10) Uani 1 1 d .
H17 H 0.0360 0.7061 0.3543 0.068 Uiso 1 1 calc R
Mn1 Mn 0.04933(5) 0.74506(4) 0.08194(4) 0.02621(15) Uani 1 1 d .
N1 N 0.2441(3) 0.9530(2) 0.0751(2) 0.0260(5) Uani 1 1 d .
N2 N 0.4041(3) 1.1621(2) 0.0567(2) 0.0298(5) Uani 1 1 d .
H2 H 0.4657 1.2514 0.0741 0.036 Uiso 1 1 calc R
N3 N 0.0139(3) 0.8309(3) 0.2392(2) 0.0359(6) Uani 1 1 d .
O1 O 0.1059(3) 0.6966(2) -0.0809(2) 0.0345(4) Uani 1 1 d .
O2 O 0.2061(3) 0.7884(2) -0.2216(2) 0.0444(5) Uani 1 1 d .
O3 O 0.3957(3) 1.0254(3) -0.2408(2) 0.0463(6) Uani 1 1 d .
H3 H 0.333(5) 0.947(4) -0.239(4) 0.039(10) Uiso 1 1 d .
O4 O 0.5266(3) 1.2432(3) -0.1289(3) 0.0546(7) Uani 1 1 d .
O5 O 0.1325(3) 1.2264(2) 0.0645(2) 0.0350(5) Uani 1 1 d .
O6 O 0.3235(3) 1.4465(2) 0.1677(3) 0.0572(7) Uani 1 1 d .
O7 O 0.2240(3) 0.6951(3) 0.2109(2) 0.0453(6) Uani 1 1 d .
H7A H 0.1833 0.6625 0.2663 0.068 Uiso 1 1 d R
H7B H 0.3069 0.7323 0.2095 0.068 Uiso 1 1 d R
O8 O -0.1467(3) 0.5342(2) 0.0559(2) 0.0362(5) Uani 1 1 d .
H8A H -0.2113 0.5353 -0.0245 0.054 Uiso 1 1 d GR
H8B H -0.1093 0.4773 0.0680 0.054 Uiso 1 1 d GR
O9 O 0.7978(7) 0.4301(6) 0.3917(5) 0.1328(19) Uani 1 1 d .
H9A H 0.8665 0.3959 0.3831 0.199 Uiso 1 1 d R
H9B H 0.7069 0.4242 0.3171 0.199 Uiso 1 1 d R
H10A H 0.8338 0.4788 0.5649 0.199 Uiso 1 1 d R
H10B H 0.9647 0.5659 0.7082 0.199 Uiso 1 1 d R
O10 O 0.8718(5) 0.4917(4) 0.6495(3) 0.0902(11) Uani 1 1 d .
H11A H 0.4518 0.5042 0.8430 0.135 Uiso 1 1 d R
H11B H 0.3179 0.4981 0.8856 0.135 Uiso 1 1 d DR
O11 O 0.3964(4) 0.5425(3) 0.8484(4) 0.0802(10) Uani 1 1 d D
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
O1 C1 C2 117.0(2) . .
O1 C1 O2 124.6(3) . .
O2 C1 C2 118.5(3) . .
C3 C2 C1 131.3(2) . .
C3 C2 N1 109.4(2) . .
N1 C2 C1 119.2(2) . .
C2 C3 C4 133.4(3) . .
N2 C3 C2 105.9(2) . .
N2 C3 C4 120.6(3) . .
O3 C4 C3 117.7(3) . .
O4 C4 C3 119.9(3) . .
O4 C4 O3 122.4(3) . .
N1 C5 C6 125.6(2) . .
N1 C5 N2 110.6(2) . .
N2 C5 C6 123.6(2) . .
C7 C6 C5 118.0(2) . .
C7 C6 C11 119.9(3) . .
C11 C6 C5 122.0(2) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 120.0 . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.4(3) . .
C9 C8 H8 119.8 . .
C8 C9 H9 120.3 . .
C10 C9 C8 119.4(3) . .
C10 C9 H9 120.3 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.2(3) . .
C11 C10 H10 119.4 . .
C6 C11 C12 122.3(2) . .
C10 C11 C6 119.0(3) . .
C10 C11 C12 118.5(3) . .
O5 C12 C11 116.6(2) . .
O6 C12 C11 117.5(3) . .
O6 C12 O5 125.9(3) . .
C14 C13 H13 118.6 . .
N3 C13 H13 118.6 . .
N3 C13 C14 122.9(3) . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C14 C15 C15 121.3(3) . 2_576
C14 C15 C16 116.8(3) . .
C16 C15 C15 121.9(3) . 2_576
C15 C16 H16 120.1 . .
C17 C16 C15 119.8(3) . .
C17 C16 H16 120.1 . .
C16 C17 H17 118.3 . .
N3 C17 C16 123.5(3) . .
N3 C17 H17 118.3 . .
N3 Mn1 N1 96.14(9) . .
N3 Mn1 O1 170.04(9) . .
O1 Mn1 N1 74.38(8) . .
O5 Mn1 N1 89.19(8) 2_575 .
O5 Mn1 N3 91.55(9) 2_575 .
O5 Mn1 O1 85.37(8) 2_575 .
O5 Mn1 O7 172.90(8) 2_575 .
O5 Mn1 O8 86.54(8) 2_575 .
O7 Mn1 N1 93.47(9) . .
O7 Mn1 N3 94.71(9) . .
O7 Mn1 O1 89.00(8) . .
O7 Mn1 O8 89.86(9) . .
O8 Mn1 N1 170.77(8) . .
O8 Mn1 N3 92.16(9) . .
O8 Mn1 O1 97.09(8) . .
C2 N1 Mn1 110.34(17) . .
C5 N1 C2 105.8(2) . .
C5 N1 Mn1 142.77(19) . .
C3 N2 H2 125.9 . .
C5 N2 C3 108.2(2) . .
C5 N2 H2 125.9 . .
C13 N3 C17 117.0(3) . .
C13 N3 Mn1 119.3(2) . .
C17 N3 Mn1 123.4(2) . .
C1 O1 Mn1 116.92(17) . .
C4 O3 H3 111(3) . .
C12 O5 Mn1 127.17(18) . 2_575
Mn1 O7 H7A 102.4 . .
Mn1 O7 H7B 114.7 . .
H7A O7 H7B 137.9 . .
Mn1 O8 H8A 92.5 . .
Mn1 O8 H8B 109.6 . .
H8A O8 H8B 123.2 . .
H9A O9 H9B 122.7 . .
H10A O10 H10B 126.7 . .
H11A O11 H11B 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.488(4) .
C1 O1 1.253(4) .
C1 O2 1.254(3) .
C2 C3 1.371(4) .
C2 N1 1.380(3) .
C3 C4 1.481(4) .
C3 N2 1.363(4) .
C4 O3 1.302(4) .
C4 O4 1.219(4) .
C5 C6 1.477(4) .
C5 N1 1.329(4) .
C5 N2 1.352(3) .
C6 C7 1.391(4) .
C6 C11 1.396(4) .
C7 H7 0.9300 .
C7 C8 1.390(5) .
C8 H8 0.9300 .
C8 C9 1.383(5) .
C9 H9 0.9300 .
C9 C10 1.381(5) .
C10 H10 0.9300 .
C10 C11 1.392(4) .
C11 C12 1.506(4) .
C12 O5 1.256(4) .
C12 O6 1.245(4) .
C13 H13 0.9300 .
C13 C14 1.384(4) .
C13 N3 1.334(4) .
C14 H14 0.9300 .
C14 C15 1.383(4) .
C15 C15 1.492(5) 2_576
C15 C16 1.387(5) .
C16 H16 0.9300 .
C16 C17 1.373(5) .
C17 H17 0.9300 .
C17 N3 1.338(4) .
Mn1 N1 2.272(2) .
Mn1 N3 2.219(2) .
Mn1 O1 2.247(2) .
Mn1 O5 2.161(2) 2_575
Mn1 O7 2.171(2) .
Mn1 O8 2.187(2) .
N2 H2 0.8600 .
O3 H3 0.81(4) .
O5 Mn1 2.161(2) 2_575
O7 H7A 0.8716 .
O7 H7B 0.7586 .
O8 H8A 0.9193 .
O8 H8B 0.8669 .
O9 H9A 0.9688 .
O9 H9B 0.9809 .
O10 H10A 0.8769 .
O10 H10B 0.9060 .
O11 H11A 0.8661 .
O11 H11B 0.9764 .
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
N2 H2 O11 0.86 2.00 2.850(4) 167.3 2_676
O3 H3 O2 0.81(4) 1.70(4) 2.516(3) 175(4) .
O7 H7A O10 0.87 1.93 2.675(4) 142.5 2_666
O7 H7B O3 0.76 2.87 3.566(3) 154.0 2_675
O7 H7B O4 0.76 2.12 2.822(3) 153.0 2_675
O8 H8B O1 0.87 1.95 2.778(3) 159.6 2_565
O10 H10A O9 0.88 1.88 2.730(6) 161.9 .
O10 H10B O2 0.91 2.38 3.231(4) 155.7 1_656
O11 H11A O6 0.87 2.15 2.882(5) 141.4 2_676
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
C1 C2 C3 C4 -1.7(5) . .
C1 C2 C3 N2 -178.7(3) . .
C1 C2 N1 C5 179.0(2) . .
C1 C2 N1 Mn1 -10.0(3) . .
C2 C1 O1 Mn1 12.2(3) . .
C2 C3 C4 O3 1.3(5) . .
C2 C3 C4 O4 -176.6(3) . .
C2 C3 N2 C5 -0.4(3) . .
C3 C2 N1 C5 -0.2(3) . .
C3 C2 N1 Mn1 170.82(17) . .
C4 C3 N2 C5 -177.9(2) . .
C5 C6 C7 C8 177.6(3) . .
C5 C6 C11 C10 -176.0(3) . .
C5 C6 C11 C12 9.6(4) . .
C6 C5 N1 C2 -175.3(2) . .
C6 C5 N1 Mn1 18.7(5) . .
C6 C5 N2 C3 175.7(2) . .
C6 C7 C8 C9 -1.2(6) . .
C6 C11 C12 O5 45.1(4) . .
C6 C11 C12 O6 -135.9(3) . .
C7 C6 C11 C10 1.5(4) . .
C7 C6 C11 C12 -173.0(3) . .
C7 C8 C9 C10 0.7(6) . .
C8 C9 C10 C11 0.8(6) . .
C9 C10 C11 C6 -1.9(5) . .
C9 C10 C11 C12 172.8(3) . .
C10 C11 C12 O5 -129.3(3) . .
C10 C11 C12 O6 49.6(4) . .
C11 C6 C7 C8 0.0(5) . .
C11 C12 O5 Mn1 158.05(19) . 2_575
C13 C14 C15 C15 178.6(3) . 2_576
C13 C14 C15 C16 -1.5(5) . .
C14 C13 N3 C17 0.7(5) . .
C14 C13 N3 Mn1 -173.5(2) . .
C14 C15 C16 C17 2.3(6) . .
C15 C15 C16 C17 -177.9(4) 2_576 .
C15 C16 C17 N3 -1.6(8) . .
C16 C17 N3 C13 0.1(6) . .
C16 C17 N3 Mn1 174.0(4) . .
N1 C2 C3 C4 177.4(3) . .
N1 C2 C3 N2 0.4(3) . .
N1 C5 C6 C7 50.5(4) . .
N1 C5 C6 C11 -132.0(3) . .
N1 C5 N2 C3 0.3(3) . .
N2 C3 C4 O3 178.0(3) . .
N2 C3 C4 O4 0.0(4) . .
N2 C5 C6 C7 -124.1(3) . .
N2 C5 C6 C11 53.4(4) . .
N2 C5 N1 C2 0.0(3) . .
N2 C5 N1 Mn1 -166.1(2) . .
N3 C13 C14 C15 0.1(5) . .
O1 C1 C2 C3 177.9(3) . .
O1 C1 C2 N1 -1.1(4) . .
O2 C1 C2 C3 -2.2(4) . .
O2 C1 C2 N1 178.8(3) . .
O2 C1 O1 Mn1 -167.6(2) . .
O6 C12 O5 Mn1 -20.8(5) . 2_575
