#------------------------------------------------------------------------------
#$Date: 2021-04-09 12:54:07 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561631.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_1561631
loop_
_publ_author_name
'Li, Na'
'Huang, Rudan'
_publ_section_title
;
 Six new inorganic--organic hybrids based on rigid triangular ligands:
 Syntheses, structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              320
_journal_page_last               328
_journal_paper_doi               10.1016/j.jssc.2015.11.009
_journal_volume                  233
_journal_year                    2016
_chemical_formula_sum            'C40 H28 Mn Mo4 N8 O13'
_chemical_formula_weight         1267.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.883(2)
_cell_angle_beta                 102.6850(10)
_cell_angle_gamma                93.4780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0268(8)
_cell_length_b                   15.4589(12)
_cell_length_c                   16.1191(14)
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.676
_cell_measurement_theta_min      2.921
_cell_volume                     1942.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9548
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_correction_T_min  0.7549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                4049
_reflns_number_total             6644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-233-320.cif
_cod_data_source_block           131202c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561631
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.4711(2) 0.49825(13) 0.24526(12) 0.0191(4) Uani 1 1 d . . .
Mo1 Mo 1.10666(11) 0.45430(7) 0.32069(7) 0.0158(3) Uani 1 1 d . . .
Mo2 Mo 0.81250(11) 0.57252(8) 0.45824(7) 0.0182(3) Uani 1 1 d . . .
Mo3 Mo 0.84949(11) 0.55065(8) 0.17688(7) 0.0156(3) Uani 1 1 d . . .
Mo4 Mo 0.86647(11) 0.56249(8) -0.01685(7) 0.0176(3) Uani 1 1 d . . .
N1 N 1.7366(12) 1.0661(8) 0.7513(8) 0.030(3) Uani 1 1 d . . .
N2 N 0.4483(11) 0.6507(7) 0.2878(7) 0.023(2) Uani 1 1 d . . .
N3 N 1.2379(11) 0.6194(7) 0.4346(7) 0.023(2) Uani 1 1 d . . .
N4 N 2.1606(13) 0.9793(11) 0.9500(9) 0.044(3) Uani 1 1 d . . .
N5 N 0.7261(12) 0.0748(8) 0.2522(8) 0.031(3) Uani 1 1 d . . .
N6 N 0.5096(11) 0.3463(8) 0.2020(7) 0.026(2) Uani 1 1 d . . .
N7 N 0.7328(11) 0.3828(7) 0.0612(7) 0.019(2) Uani 1 1 d . . .
N8 N 1.1581(13) -0.0105(10) 0.4538(8) 0.042(3) Uani 1 1 d . . .
O1 O 0.9401(9) 0.5057(6) 0.3985(6) 0.026(2) Uani 1 1 d . . .
O2 O 0.9885(9) 0.4972(6) 0.2389(5) 0.0224(19) Uani 1 1 d . . .
O3 O 1.0261(10) 0.3367(6) 0.2600(6) 0.030(2) Uani 1 1 d . . .
O4 O 1.1990(9) 0.4454(6) 0.4402(5) 0.0232(19) Uani 1 1 d . . .
O5 O 1.2761(8) 0.4575(6) 0.2892(5) 0.0224(19) Uani 1 1 d . . .
O6 O 0.6275(9) 0.5351(6) 0.3810(5) 0.028(2) Uani 1 1 d . . .
O7 O 0.8669(11) 0.6900(7) 0.4922(7) 0.044(3) Uani 1 1 d . . .
O8 O 0.6882(8) 0.5380(6) 0.2148(5) 0.0227(19) Uani 1 1 d . . .
O9 O 0.7475(8) 0.5651(6) 0.0656(5) 0.0193(18) Uani 1 1 d . . .
O10 O 1.0007(8) 0.5178(6) 0.0808(5) 0.0204(18) Uani 1 1 d . . .
O11 O 0.9276(9) 0.6681(6) 0.2458(6) 0.027(2) Uani 1 1 d . . .
O12 O 0.9485(10) 0.6769(6) 0.0249(7) 0.037(2) Uani 1 1 d . . .
O13 O 0.7149(10) 0.5389(6) -0.1136(5) 0.032(2) Uani 1 1 d . . .
C1 C 1.6096(14) 1.0670(9) 0.6871(9) 0.026(3) Uani 1 1 d . . .
C2 C 1.5102(14) 0.9812(9) 0.6217(9) 0.025(3) Uani 1 1 d . . .
H2 H 1.4254 0.9814 0.5770 0.030 Uiso 1 1 calc R . .
C3 C 1.5376(14) 0.8950(10) 0.6231(9) 0.031(3) Uani 1 1 d . . .
C4 C 1.6660(13) 0.8960(9) 0.6866(8) 0.020(3) Uani 1 1 d . . .
H4 H 1.6868 0.8378 0.6865 0.024 Uiso 1 1 calc R . .
C5 C 1.7628(13) 0.9797(9) 0.7491(9) 0.023(3) Uani 1 1 d . . .
C6 C 0.3101(14) 0.6709(9) 0.2593(9) 0.029(3) Uani 1 1 d . . .
H6 H 0.2238 0.6218 0.2331 0.035 Uiso 1 1 calc R . .
C7 C 0.2911(15) 0.7613(9) 0.2673(9) 0.030(3) Uani 1 1 d . . .
H7 H 0.1924 0.7706 0.2450 0.036 Uiso 1 1 calc R . .
C8 C 0.4104(14) 0.8382(9) 0.3067(8) 0.024(3) Uani 1 1 d . . .
C9 C 0.5530(16) 0.8171(10) 0.3394(9) 0.032(3) Uani 1 1 d . . .
H9 H 0.6397 0.8663 0.3700 0.039 Uiso 1 1 calc R . .
C10 C 0.5671(15) 0.7247(9) 0.3270(9) 0.027(3) Uani 1 1 d . . .
H10 H 0.6651 0.7130 0.3471 0.033 Uiso 1 1 calc R . .
C11 C 1.1924(15) 0.7036(10) 0.4483(8) 0.028(3) Uani 1 1 d . . .
H11 H 1.0927 0.7019 0.4157 0.034 Uiso 1 1 calc R . .
C12 C 1.2866(14) 0.7941(10) 0.5090(9) 0.028(3) Uani 1 1 d . . .
H12 H 1.2491 0.8509 0.5160 0.034 Uiso 1 1 calc R . .
C13 C 1.4334(14) 0.8001(9) 0.5581(9) 0.026(3) Uani 1 1 d . . .
C14 C 1.4822(15) 0.7122(10) 0.5454(10) 0.036(4) Uani 1 1 d . . .
H14 H 1.5813 0.7122 0.5775 0.044 Uiso 1 1 calc R . .
C15 C 1.3828(14) 0.6266(10) 0.4853(9) 0.029(3) Uani 1 1 d . . .
H15 H 1.4170 0.5690 0.4787 0.034 Uiso 1 1 calc R . .
C16 C 2.0656(16) 0.8994(12) 0.8862(10) 0.041(4) Uani 1 1 d . . .
H16 H 2.0862 0.8414 0.8865 0.049 Uiso 1 1 calc R . .
C17 C 1.9377(14) 0.8935(10) 0.8183(9) 0.030(3) Uani 1 1 d . . .
H17 H 1.8773 0.8332 0.7734 0.036 Uiso 1 1 calc R . .
C18 C 1.8997(14) 0.9797(10) 0.8178(9) 0.030(3) Uani 1 1 d . . .
C19 C 1.9988(15) 1.0650(11) 0.8845(10) 0.037(4) Uani 1 1 d . . .
H19 H 1.9815 1.1245 0.8867 0.044 Uiso 1 1 calc R . .
C20 C 2.1252(16) 1.0603(12) 0.9486(10) 0.042(4) Uani 1 1 d . . .
H20 H 2.1900 1.1188 0.9939 0.050 Uiso 1 1 calc R . .
C21 C 0.5990(14) 0.0715(9) 0.1864(9) 0.028(3) Uani 1 1 d . . .
C22 C 0.5051(14) -0.0162(9) 0.1221(9) 0.028(3) Uani 1 1 d . . .
H22 H 0.4186 -0.0194 0.0764 0.033 Uiso 1 1 calc R . .
C23 C 0.5417(14) -0.0994(9) 0.1267(9) 0.024(3) Uani 1 1 d . . .
C24 C 0.6670(13) -0.0956(9) 0.1917(8) 0.020(3) Uani 1 1 d . . .
H24 H 0.6899 -0.1528 0.1933 0.024 Uiso 1 1 calc R . .
C25 C 0.7604(14) -0.0093(9) 0.2550(9) 0.026(3) Uani 1 1 d . . .
C26 C 0.3967(14) 0.2678(9) 0.1647(9) 0.026(3) Uani 1 1 d . . .
H26 H 0.2965 0.2748 0.1421 0.031 Uiso 1 1 calc R . .
C27 C 0.4190(14) 0.1799(10) 0.1581(9) 0.031(3) Uani 1 1 d . . .
H27 H 0.3360 0.1286 0.1320 0.037 Uiso 1 1 calc R . .
C28 C 0.5692(14) 0.1667(9) 0.1910(9) 0.028(3) Uani 1 1 d . . .
C29 C 0.6833(14) 0.2460(9) 0.2285(9) 0.029(3) Uani 1 1 d . . .
H29 H 0.7846 0.2416 0.2526 0.035 Uiso 1 1 calc R . .
C30 C 0.6500(14) 0.3309(9) 0.2309(9) 0.028(3) Uani 1 1 d . . .
H30 H 0.7318 0.3825 0.2547 0.033 Uiso 1 1 calc R . .
C31 C 0.7887(14) 0.3021(9) 0.0490(8) 0.025(3) Uani 1 1 d . . .
H31 H 0.8906 0.3081 0.0816 0.030 Uiso 1 1 calc R . .
C32 C 0.7024(14) 0.2089(9) -0.0103(9) 0.024(3) Uani 1 1 d . . .
H32 H 0.7460 0.1545 -0.0150 0.029 Uiso 1 1 calc R . .
C33 C 0.5533(13) 0.1968(9) -0.0619(8) 0.022(3) Uani 1 1 d . . .
C34 C 0.4936(15) 0.2811(10) -0.0512(10) 0.033(3) Uani 1 1 d . . .
H34 H 0.3936 0.2770 -0.0852 0.040 Uiso 1 1 calc R . .
C35 C 0.5852(14) 0.3695(10) 0.0103(9) 0.029(3) Uani 1 1 d . . .
H35 H 0.5431 0.4250 0.0178 0.035 Uiso 1 1 calc R . .
C36 C 1.1257(16) 0.0706(11) 0.4521(9) 0.038(4) Uani 1 1 d . . .
H36 H 1.1914 0.1289 0.4971 0.046 Uiso 1 1 calc R . .
C37 C 1.0008(14) 0.0750(10) 0.3881(9) 0.029(3) Uani 1 1 d . . .
H37 H 0.9857 0.1344 0.3892 0.035 Uiso 1 1 calc R . .
C38 C 0.8999(14) -0.0085(9) 0.3233(9) 0.024(3) Uani 1 1 d . . .
C39 C 0.9350(15) -0.0942(10) 0.3248(10) 0.032(3) Uani 1 1 d . . .
H39 H 0.8720 -0.1539 0.2811 0.038 Uiso 1 1 calc R . .
C40 C 1.0610(16) -0.0900(11) 0.3899(10) 0.038(4) Uani 1 1 d . . .
H40 H 1.0807 -0.1485 0.3895 0.046 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O6 Mn1 N2 92.2(3) . .
O6 Mn1 O5 91.6(3) . 1_455
N2 Mn1 O5 97.6(3) . 1_455
O6 Mn1 N6 86.6(3) . .
N2 Mn1 N6 176.3(4) . .
O5 Mn1 N6 85.9(3) 1_455 .
O6 Mn1 O13 172.7(3) . 2_665
N2 Mn1 O13 86.7(3) . 2_665
O5 Mn1 O13 81.4(3) 1_455 2_665
N6 Mn1 O13 95.0(3) . 2_665
O6 Mn1 O8 82.0(3) . .
N2 Mn1 O8 84.8(3) . .
O5 Mn1 O8 173.2(3) 1_455 .
N6 Mn1 O8 91.6(3) . .
O13 Mn1 O8 105.1(3) 2_665 .
O3 Mo1 O5 103.5(4) . .
O3 Mo1 O2 97.9(4) . .
O5 Mo1 O2 98.7(3) . .
O3 Mo1 O4 93.4(4) . .
O5 Mo1 O4 95.5(3) . .
O2 Mo1 O4 159.2(3) . .
O3 Mo1 O1 98.0(4) . .
O5 Mo1 O1 158.0(3) . .
O2 Mo1 O1 82.3(3) . .
O4 Mo1 O1 79.0(3) . .
O3 Mo1 N3 169.2(4) . .
O5 Mo1 N3 78.8(3) . .
O2 Mo1 N3 92.1(3) . .
O4 Mo1 N3 75.8(3) . .
O1 Mo1 N3 79.2(3) . .
O7 Mo2 O6 108.0(4) . .
O7 Mo2 O1 109.2(4) . .
O6 Mo2 O1 109.8(4) . .
O7 Mo2 O4 110.3(4) . 2_766
O6 Mo2 O4 106.8(4) . 2_766
O1 Mo2 O4 112.5(3) . 2_766
O11 Mo3 O8 103.3(4) . .
O11 Mo3 O2 98.5(4) . .
O8 Mo3 O2 101.6(3) . .
O11 Mo3 O9 95.8(4) . .
O8 Mo3 O9 97.8(3) . .
O2 Mo3 O9 152.5(3) . .
O11 Mo3 O10 96.7(4) . .
O8 Mo3 O10 158.3(3) . .
O2 Mo3 O10 83.4(3) . .
O9 Mo3 O10 71.7(3) . .
O11 Mo3 N7 173.7(3) . .
O8 Mo3 N7 79.9(3) . .
O2 Mo3 N7 86.1(3) . .
O9 Mo3 N7 78.2(3) . .
O10 Mo3 N7 79.4(3) . .
O12 Mo4 O13 106.0(4) . .
O12 Mo4 O9 105.2(4) . .
O13 Mo4 O9 96.6(4) . .
O12 Mo4 O10 107.1(4) . 2_765
O13 Mo4 O10 99.9(3) . 2_765
O9 Mo4 O10 137.7(3) . 2_765
O12 Mo4 O10 103.2(4) . .
O13 Mo4 O10 150.8(4) . .
O9 Mo4 O10 74.1(3) . .
O10 Mo4 O10 72.6(3) 2_765 .
C5 N1 C1 119.0(11) . .
C10 N2 C6 116.0(10) . .
C10 N2 Mn1 124.3(8) . .
C6 N2 Mn1 118.8(8) . .
C11 N3 C15 115.7(11) . .
C11 N3 Mo1 129.1(8) . .
C15 N3 Mo1 115.0(8) . .
C16 N4 C20 115.3(13) . .
C21 N5 C25 120.3(11) . .
C30 N6 C26 114.8(10) . .
C30 N6 Mn1 119.0(8) . .
C26 N6 Mn1 124.8(8) . .
C31 N7 C35 115.8(11) . .
C31 N7 Mo3 128.3(8) . .
C35 N7 Mo3 115.5(8) . .
C40 N8 C36 115.3(12) . .
Mo2 O1 Mo1 166.3(5) . .
Mo1 O2 Mo3 168.3(5) . .
Mo2 O4 Mo1 153.1(5) 2_766 .
Mo1 O5 Mn1 163.4(5) . 1_655
Mo2 O6 Mn1 151.3(5) . .
Mo3 O8 Mn1 171.2(5) . .
Mo4 O9 Mo3 116.5(4) . .
Mo4 O10 Mo4 107.4(3) 2_765 .
Mo4 O10 Mo3 150.3(4) 2_765 .
Mo4 O10 Mo3 96.3(3) . .
Mo4 O13 Mn1 175.8(5) . 2_665
N1 C1 C2 120.2(11) . .
N1 C1 C8 116.0(11) . 2_776
C2 C1 C8 123.9(11) . 2_776
C1 C2 C3 119.4(11) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 119.2(12) . .
C4 C3 C13 117.8(11) . .
C2 C3 C13 123.0(11) . .
C5 C4 C3 120.9(11) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 N1 121.3(11) . .
C4 C5 C18 120.2(11) . .
N1 C5 C18 118.5(11) . .
N2 C6 C7 122.4(12) . .
N2 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C8 C7 C6 123.0(12) . .
C8 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
C7 C8 C9 114.0(11) . .
C7 C8 C1 122.9(11) . 2_776
C9 C8 C1 123.2(12) . 2_776
C10 C9 C8 120.9(13) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
N2 C10 C9 123.7(12) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C12 123.2(11) . .
N3 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C13 C12 C11 120.4(12) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 117.0(12) . .
C12 C13 C3 122.0(11) . .
C14 C13 C3 120.9(11) . .
C15 C14 C13 119.1(12) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 124.6(12) . .
N3 C15 H15 117.7 . .
C14 C15 H15 117.7 . .
N4 C16 C17 125.6(14) . .
N4 C16 H16 117.2 . .
C17 C16 H16 117.2 . .
C16 C17 C18 118.8(13) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 116.5(12) . .
C19 C18 C5 121.4(12) . .
C17 C18 C5 122.1(12) . .
C18 C19 C20 118.7(14) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
N4 C20 C19 125.1(14) . .
N4 C20 H20 117.5 . .
C19 C20 H20 117.5 . .
N5 C21 C22 120.1(11) . .
N5 C21 C28 116.3(11) . .
C22 C21 C28 123.7(11) . .
C21 C22 C23 118.5(12) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C24 C23 C22 121.2(12) . .
C24 C23 C33 116.3(11) . 2_655
C22 C23 C33 122.5(11) . 2_655
C23 C24 C25 120.6(11) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 N5 119.4(11) . .
C24 C25 C38 119.0(11) . .
N5 C25 C38 121.6(11) . .
C27 C26 N6 124.5(12) . .
C27 C26 H26 117.7 . .
N6 C26 H26 117.7 . .
C26 C27 C28 119.1(12) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 116.4(11) . .
C29 C28 C21 122.6(11) . .
C27 C28 C21 121.0(12) . .
C30 C29 C28 120.2(12) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
N6 C30 C29 124.9(12) . .
N6 C30 H30 117.6 . .
C29 C30 H30 117.6 . .
N7 C31 C32 123.1(11) . .
N7 C31 H31 118.4 . .
C32 C31 H31 118.4 . .
C33 C32 C31 120.3(11) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C32 C33 C34 117.3(12) . .
C32 C33 C23 122.2(11) . 2_655
C34 C33 C23 120.5(11) . 2_655
C35 C34 C33 118.5(11) . .
C35 C34 H34 120.8 . .
C33 C34 H34 120.8 . .
N7 C35 C34 125.0(11) . .
N7 C35 H35 117.5 . .
C34 C35 H35 117.5 . .
N8 C36 C37 124.3(14) . .
N8 C36 H36 117.8 . .
C37 C36 H36 117.8 . .
C38 C37 C36 119.3(12) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C37 C38 C39 116.2(12) . .
C37 C38 C25 122.5(11) . .
C39 C38 C25 121.3(12) . .
C40 C39 C38 119.4(13) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
N8 C40 C39 125.5(14) . .
N8 C40 H40 117.3 . .
C39 C40 H40 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.137(8) .
Mn1 N2 2.185(10) .
Mn1 O5 2.191(8) 1_455
Mn1 N6 2.214(10) .
Mn1 O13 2.216(8) 2_665
Mn1 O8 2.236(7) .
Mo1 O3 1.663(9) .
Mo1 O5 1.718(7) .
Mo1 O2 1.883(7) .
Mo1 O4 1.991(7) .
Mo1 O1 2.138(8) .
Mo1 N3 2.424(10) .
Mo2 O7 1.658(10) .
Mo2 O6 1.736(8) .
Mo2 O1 1.755(8) .
Mo2 O4 1.799(7) 2_766
Mo3 O11 1.663(8) .
Mo3 O8 1.729(7) .
Mo3 O2 1.885(7) .
Mo3 O9 1.940(7) .
Mo3 O10 2.201(7) .
Mo3 N7 2.428(9) .
Mo4 O12 1.647(9) .
Mo4 O13 1.715(7) .
Mo4 O9 1.872(7) .
Mo4 O10 1.910(7) 2_765
Mo4 O10 2.153(7) .
N1 C5 1.358(15) .
N1 C1 1.371(15) .
N2 C10 1.335(15) .
N2 C6 1.336(14) .
N3 C11 1.328(15) .
N3 C15 1.351(15) .
N4 C16 1.302(18) .
N4 C20 1.319(19) .
N5 C21 1.362(15) .
N5 C25 1.372(15) .
N6 C30 1.325(15) .
N6 C26 1.347(15) .
N7 C31 1.325(14) .
N7 C35 1.353(14) .
N8 C40 1.306(17) .
N8 C36 1.315(18) .
O4 Mo2 1.799(7) 2_766
O5 Mn1 2.191(8) 1_655
O10 Mo4 1.910(7) 2_765
O13 Mn1 2.216(8) 2_665
C1 C2 1.376(16) .
C1 C8 1.450(17) 2_776
C2 C3 1.379(17) .
C2 H2 0.9300 .
C3 C4 1.361(16) .
C3 C13 1.481(17) .
C4 C5 1.338(16) .
C4 H4 0.9300 .
C5 C18 1.467(16) .
C6 C7 1.371(17) .
C6 H6 0.9300 .
C7 C8 1.364(17) .
C7 H7 0.9300 .
C8 C9 1.395(17) .
C8 C1 1.450(17) 2_776
C9 C10 1.371(17) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.391(17) .
C11 H11 0.9300 .
C12 C13 1.362(16) .
C12 H12 0.9300 .
C13 C14 1.396(17) .
C14 C15 1.360(17) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.372(17) .
C16 H16 0.9300 .
C17 C18 1.400(17) .
C17 H17 0.9300 .
C18 C19 1.374(18) .
C19 C20 1.390(18) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.371(16) .
C21 C28 1.486(17) .
C22 C23 1.376(16) .
C22 H22 0.9300 .
C23 C24 1.341(15) .
C23 C33 1.472(16) 2_655
C24 C25 1.353(16) .
C24 H24 0.9300 .
C25 C38 1.475(16) .
C26 C27 1.347(17) .
C26 H26 0.9300 .
C27 C28 1.405(17) .
C27 H27 0.9300 .
C28 C29 1.361(17) .
C29 C30 1.351(16) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.389(16) .
C31 H31 0.9300 .
C32 C33 1.372(16) .
C32 H32 0.9300 .
C33 C34 1.396(16) .
C33 C23 1.472(16) 2_655
C34 C35 1.362(16) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.379(17) .
C36 H36 0.9300 .
C37 C38 1.360(17) .
C37 H37 0.9300 .
C38 C39 1.390(17) .
C39 C40 1.344(17) .
C39 H39 0.9300 .
C40 H40 0.9300 .
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
O6 Mn1 N2 C10 50.0(10) . . . .
O5 Mn1 N2 C10 141.8(9) 1_455 . . .
N6 Mn1 N2 C10 -20(6) . . . .
O13 Mn1 N2 C10 -137.3(10) 2_665 . . .
O8 Mn1 N2 C10 -31.8(10) . . . .
O6 Mn1 N2 C6 -141.7(9) . . . .
O5 Mn1 N2 C6 -49.9(9) 1_455 . . .
N6 Mn1 N2 C6 148(5) . . . .
O13 Mn1 N2 C6 31.0(9) 2_665 . . .
O8 Mn1 N2 C6 136.5(9) . . . .
O3 Mo1 N3 C11 -134.6(19) . . . .
O5 Mo1 N3 C11 121.6(10) . . . .
O2 Mo1 N3 C11 23.1(10) . . . .
O4 Mo1 N3 C11 -139.8(10) . . . .
O1 Mo1 N3 C11 -58.6(10) . . . .
O3 Mo1 N3 C15 52(2) . . . .
O5 Mo1 N3 C15 -52.2(8) . . . .
O2 Mo1 N3 C15 -150.7(8) . . . .
O4 Mo1 N3 C15 46.4(8) . . . .
O1 Mo1 N3 C15 127.6(8) . . . .
O6 Mn1 N6 C30 -38.7(9) . . . .
N2 Mn1 N6 C30 31(6) . . . .
O5 Mn1 N6 C30 -130.6(9) 1_455 . . .
O13 Mn1 N6 C30 148.4(9) 2_665 . . .
O8 Mn1 N6 C30 43.1(9) . . . .
O6 Mn1 N6 C26 126.9(10) . . . .
N2 Mn1 N6 C26 -163(5) . . . .
O5 Mn1 N6 C26 35.1(9) 1_455 . . .
O13 Mn1 N6 C26 -45.9(10) 2_665 . . .
O8 Mn1 N6 C26 -151.2(10) . . . .
O11 Mo3 N7 C31 123(3) . . . .
O8 Mo3 N7 C31 -116.1(10) . . . .
O2 Mo3 N7 C31 -13.6(10) . . . .
O9 Mo3 N7 C31 143.6(10) . . . .
O10 Mo3 N7 C31 70.3(10) . . . .
O11 Mo3 N7 C35 -65(3) . . . .
O8 Mo3 N7 C35 55.8(8) . . . .
O2 Mo3 N7 C35 158.3(9) . . . .
O9 Mo3 N7 C35 -44.4(8) . . . .
O10 Mo3 N7 C35 -117.7(8) . . . .
O7 Mo2 O1 Mo1 -22(2) . . . .
O6 Mo2 O1 Mo1 96.3(19) . . . .
O4 Mo2 O1 Mo1 -144.9(18) 2_766 . . .
O3 Mo1 O1 Mo2 -143.8(18) . . . .
O5 Mo1 O1 Mo2 47(2) . . . .
O2 Mo1 O1 Mo2 -46.8(19) . . . .
O4 Mo1 O1 Mo2 124.2(19) . . . .
N3 Mo1 O1 Mo2 46.8(18) . . . .
O3 Mo1 O2 Mo3 105(2) . . . .
O5 Mo1 O2 Mo3 -150(2) . . . .
O4 Mo1 O2 Mo3 -18(3) . . . .
O1 Mo1 O2 Mo3 8(2) . . . .
N3 Mo1 O2 Mo3 -71(2) . . . .
O11 Mo3 O2 Mo1 73(2) . . . .
O8 Mo3 O2 Mo1 -33(2) . . . .
O9 Mo3 O2 Mo1 -167(2) . . . .
O10 Mo3 O2 Mo1 169(2) . . . .
N7 Mo3 O2 Mo1 -112(2) . . . .
O3 Mo1 O4 Mo2 -66.6(10) . . . 2_766
O5 Mo1 O4 Mo2 -170.6(10) . . . 2_766
O2 Mo1 O4 Mo2 56.6(16) . . . 2_766
O1 Mo1 O4 Mo2 30.9(10) . . . 2_766
N3 Mo1 O4 Mo2 112.4(10) . . . 2_766
O3 Mo1 O5 Mn1 135.6(15) . . . 1_655
O2 Mo1 O5 Mn1 35.2(16) . . . 1_655
O4 Mo1 O5 Mn1 -129.5(15) . . . 1_655
O1 Mo1 O5 Mn1 -56(2) . . . 1_655
N3 Mo1 O5 Mn1 -55.2(15) . . . 1_655
O7 Mo2 O6 Mn1 72.5(11) . . . .
O1 Mo2 O6 Mn1 -46.5(11) . . . .
O4 Mo2 O6 Mn1 -168.8(10) 2_766 . . .
N2 Mn1 O6 Mo2 -86.3(10) . . . .
O5 Mn1 O6 Mo2 176.0(10) 1_455 . . .
N6 Mn1 O6 Mo2 90.3(11) . . . .
O13 Mn1 O6 Mo2 -167(2) 2_665 . . .
O8 Mn1 O6 Mo2 -1.8(10) . . . .
O11 Mo3 O8 Mn1 174(3) . . . .
O2 Mo3 O8 Mn1 -84(3) . . . .
O9 Mo3 O8 Mn1 76(3) . . . .
O10 Mo3 O8 Mn1 17(4) . . . .
N7 Mo3 O8 Mn1 0(3) . . . .
O6 Mn1 O8 Mo3 121(3) . . . .
N2 Mn1 O8 Mo3 -146(3) . . . .
O5 Mn1 O8 Mo3 103(4) 1_455 . . .
N6 Mn1 O8 Mo3 35(3) . . . .
O13 Mn1 O8 Mo3 -60(3) 2_665 . . .
O12 Mo4 O9 Mo3 -89.3(5) . . . .
O13 Mo4 O9 Mo3 162.1(5) . . . .
O10 Mo4 O9 Mo3 49.5(7) 2_765 . . .
O10 Mo4 O9 Mo3 10.4(4) . . . .
O11 Mo3 O9 Mo4 84.8(5) . . . .
O8 Mo3 O9 Mo4 -170.8(4) . . . .
O2 Mo3 O9 Mo4 -36.2(10) . . . .
O10 Mo3 O9 Mo4 -10.3(4) . . . .
N7 Mo3 O9 Mo4 -92.9(4) . . . .
O12 Mo4 O10 Mo4 -104.0(4) . . . 2_765
O13 Mo4 O10 Mo4 79.0(8) . . . 2_765
O9 Mo4 O10 Mo4 153.6(4) . . . 2_765
O10 Mo4 O10 Mo4 0.0 2_765 . . 2_765
O12 Mo4 O10 Mo3 94.1(4) . . . .
O13 Mo4 O10 Mo3 -82.8(7) . . . .
O9 Mo4 O10 Mo3 -8.2(3) . . . .
O10 Mo4 O10 Mo3 -161.9(5) 2_765 . . .
O11 Mo3 O10 Mo4 130.9(8) . . . 2_765
O8 Mo3 O10 Mo4 -71.6(12) . . . 2_765
O2 Mo3 O10 Mo4 33.1(8) . . . 2_765
O9 Mo3 O10 Mo4 -135.1(9) . . . 2_765
N7 Mo3 O10 Mo4 -54.2(8) . . . 2_765
O11 Mo3 O10 Mo4 -85.9(4) . . . .
O8 Mo3 O10 Mo4 71.6(9) . . . .
O2 Mo3 O10 Mo4 176.3(4) . . . .
O9 Mo3 O10 Mo4 8.0(3) . . . .
N7 Mo3 O10 Mo4 89.0(3) . . . .
O12 Mo4 O13 Mn1 108(8) . . . 2_665
O9 Mo4 O13 Mn1 -144(8) . . . 2_665
O10 Mo4 O13 Mn1 -3(8) 2_765 . . 2_665
O10 Mo4 O13 Mn1 -75(8) . . . 2_665
C5 N1 C1 C2 0.2(17) . . . .
C5 N1 C1 C8 -179.6(11) . . . 2_776
N1 C1 C2 C3 1.7(18) . . . .
C8 C1 C2 C3 -178.5(12) 2_776 . . .
C1 C2 C3 C4 -2.8(19) . . . .
C1 C2 C3 C13 177.5(11) . . . .
C2 C3 C4 C5 2.0(19) . . . .
C13 C3 C4 C5 -178.2(11) . . . .
C3 C4 C5 N1 -0.1(18) . . . .
C3 C4 C5 C18 179.2(12) . . . .
C1 N1 C5 C4 -1.0(18) . . . .
C1 N1 C5 C18 179.6(11) . . . .
C10 N2 C6 C7 1.6(18) . . . .
Mn1 N2 C6 C7 -167.7(10) . . . .
N2 C6 C7 C8 -1(2) . . . .
C6 C7 C8 C9 -1.0(19) . . . .
C6 C7 C8 C1 178.5(12) . . . 2_776
C7 C8 C9 C10 3.1(18) . . . .
C1 C8 C9 C10 -176.4(12) 2_776 . . .
C6 N2 C10 C9 0.6(18) . . . .
Mn1 N2 C10 C9 169.2(10) . . . .
C8 C9 C10 N2 -3(2) . . . .
C15 N3 C11 C12 1.3(17) . . . .
Mo1 N3 C11 C12 -172.5(9) . . . .
N3 C11 C12 C13 0.0(19) . . . .
C11 C12 C13 C14 -0.8(19) . . . .
C11 C12 C13 C3 179.7(11) . . . .
C4 C3 C13 C12 164.1(12) . . . .
C2 C3 C13 C12 -16(2) . . . .
C4 C3 C13 C14 -15.4(18) . . . .
C2 C3 C13 C14 164.4(13) . . . .
C12 C13 C14 C15 0.2(19) . . . .
C3 C13 C14 C15 179.7(12) . . . .
C11 N3 C15 C14 -1.9(18) . . . .
Mo1 N3 C15 C14 172.8(10) . . . .
C13 C14 C15 N3 1(2) . . . .
C20 N4 C16 C17 2(2) . . . .
N4 C16 C17 C18 -2(2) . . . .
C16 C17 C18 C19 2.4(19) . . . .
C16 C17 C18 C5 -178.5(12) . . . .
C4 C5 C18 C19 -178.2(12) . . . .
N1 C5 C18 C19 1.1(18) . . . .
C4 C5 C18 C17 2.7(19) . . . .
N1 C5 C18 C17 -178.0(12) . . . .
C17 C18 C19 C20 -1.8(19) . . . .
C5 C18 C19 C20 179.1(13) . . . .
C16 N4 C20 C19 -1(2) . . . .
C18 C19 C20 N4 1(2) . . . .
C25 N5 C21 C22 -0.4(18) . . . .
C25 N5 C21 C28 178.3(11) . . . .
N5 C21 C22 C23 0.7(19) . . . .
C28 C21 C22 C23 -177.9(12) . . . .
C21 C22 C23 C24 -0.7(19) . . . .
C21 C22 C23 C33 178.9(11) . . . 2_655
C22 C23 C24 C25 0.4(19) . . . .
C33 C23 C24 C25 -179.3(11) 2_655 . . .
C23 C24 C25 N5 0.0(18) . . . .
C23 C24 C25 C38 -178.1(12) . . . .
C21 N5 C25 C24 0.0(18) . . . .
C21 N5 C25 C38 178.0(12) . . . .
C30 N6 C26 C27 1.5(18) . . . .
Mn1 N6 C26 C27 -164.7(10) . . . .
N6 C26 C27 C28 0(2) . . . .
C26 C27 C28 C29 0.3(19) . . . .
C26 C27 C28 C21 179.1(12) . . . .
N5 C21 C28 C29 25.3(18) . . . .
C22 C21 C28 C29 -156.1(13) . . . .
N5 C21 C28 C27 -153.4(12) . . . .
C22 C21 C28 C27 25.2(19) . . . .
C27 C28 C29 C30 -1.3(19) . . . .
C21 C28 C29 C30 180.0(12) . . . .
C26 N6 C30 C29 -2.6(18) . . . .
Mn1 N6 C30 C29 164.5(10) . . . .
C28 C29 C30 N6 3(2) . . . .
C35 N7 C31 C32 -1.4(17) . . . .
Mo3 N7 C31 C32 170.5(8) . . . .
N7 C31 C32 C33 1.9(18) . . . .
C31 C32 C33 C34 -0.6(18) . . . .
C31 C32 C33 C23 179.1(11) . . . 2_655
C32 C33 C34 C35 -0.9(18) . . . .
C23 C33 C34 C35 179.3(11) 2_655 . . .
C31 N7 C35 C34 -0.3(18) . . . .
Mo3 N7 C35 C34 -173.3(10) . . . .
C33 C34 C35 N7 1(2) . . . .
C40 N8 C36 C37 -1(2) . . . .
N8 C36 C37 C38 2(2) . . . .
C36 C37 C38 C39 -2.3(18) . . . .
C36 C37 C38 C25 177.6(12) . . . .
C24 C25 C38 C37 178.9(11) . . . .
N5 C25 C38 C37 0.9(19) . . . .
C24 C25 C38 C39 -1.1(18) . . . .
N5 C25 C38 C39 -179.1(12) . . . .
C37 C38 C39 C40 1.7(19) . . . .
C25 C38 C39 C40 -178.2(12) . . . .
C36 N8 C40 C39 0(2) . . . .
C38 C39 C40 N8 -1(2) . . . .
