#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:51:16 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041569.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_7041569
loop_
_publ_author_name
'Wang, Kai'
'Xia, Bin'
'Wang, Qing-Lun'
'Ma, Yue'
'Liao, Dai-Zheng'
'Tang, Jinkui'
_publ_section_title
;
 Slow magnetic relaxation based on the anisotropic Ising-type magnetic
 coupling between the Mo(III) and Mn(II) centers.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1042
_journal_page_last               1046
_journal_paper_doi               10.1039/c6dt03676g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C37 H43 Mn2 Mo N17 O8.5'
_chemical_formula_weight         1067.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.482(7)
_cell_length_b                   18.934(4)
_cell_length_c                   20.601(4)
_cell_measurement_reflns_used    35490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.84
_cell_volume                     11604(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34681
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ??block'
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1925P)²+77.4847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2859
_reflns_number_gt                4709
_reflns_number_total             5726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03676g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041569--7041571.cif.
;
_cod_original_cell_volume        11604(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C37 H43 Mn2 Mo N17 O8.50'
_cod_database_code               7041569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.17898(3) 0.94306(4) 0.23556(4) 0.0522(5) Uani 1 1 d .
Mn2 Mn 0.27344(6) 0.69820(8) 0.32140(8) 0.0667(6) Uani 1 1 d .
Mn1 Mn 0.09312(5) 0.89171(9) -0.04532(8) 0.0620(6) Uani 1 1 d .
C6 C 0.2315(4) 0.9234(5) 0.1939(5) 0.062(3) Uani 1 1 d .
N8 N 0.0193(3) 0.8795(5) -0.0684(4) 0.063(2) Uani 1 1 d .
C28 C 0.2155(8) 0.6788(11) 0.1635(12) 0.163(10) Uani 1 1 d .
H28A H 0.1993 0.7222 0.1627 0.196 Uiso 1 1 calc R
H28B H 0.1978 0.6517 0.1215 0.196 Uiso 1 1 calc R
N17 N 0.3392(4) 0.7654(5) 0.3657(6) 0.085(3) Uani 1 1 d .
N16 N 0.2849(4) 0.7427(5) 0.2246(5) 0.077(3) Uani 1 1 d .
N1 N 0.1121(3) 0.9039(5) 0.0709(6) 0.076(3) Uani 1 1 d .
N9 N 0.0552(4) 1.0006(5) -0.0701(6) 0.095(3) Uani 1 1 d .
C5 C 0.2109(3) 0.8452(6) 0.2783(5) 0.057(3) Uani 1 1 d .
N14 N 0.2210(5) 0.6331(7) 0.3549(8) 0.125(5) Uani 1 1 d D
N12 N 0.0767(3) 0.7768(5) -0.0386(5) 0.080(3) Uani 1 1 d .
C37 C 0.2824(6) 0.6704(9) 0.5424(9) 0.118(5) Uani 1 1 d .
H37 H 0.2681 0.6461 0.5666 0.141 Uiso 1 1 calc R
C11 C 0.0835(5) 1.0608(8) -0.0724(11) 0.126(6) Uani 1 1 d .
H11A H 0.0774 1.0720 -0.1213 0.151 Uiso 1 1 calc R
H11B H 0.0759 1.1018 -0.0512 0.151 Uiso 1 1 calc R
N10 N 0.1435(3) 0.9760(8) -0.0535(6) 0.103(4) Uani 1 1 d .
N6 N 0.2584(3) 0.9140(5) 0.1732(5) 0.079(3) Uani 1 1 d .
N5 N 0.2292(4) 0.7921(5) 0.3011(5) 0.088(3) Uani 1 1 d .
N13 N 0.2976(6) 0.7099(7) 0.4393(6) 0.120(5) Uani 1 1 d .
C36 C 0.3186(6) 0.7137(7) 0.5769(7) 0.088(4) Uani 1 1 d .
H36 H 0.3267 0.7165 0.6255 0.106 Uiso 1 1 calc R
C22 C -0.0543(4) 0.9293(7) -0.0935(7) 0.087(4) Uani 1 1 d .
H22 H -0.0731 0.9685 -0.1039 0.104 Uiso 1 1 calc R
C34 C 0.3297(7) 0.7463(9) 0.4737(7) 0.097(5) Uani 1 1 d U
C19 C 0.0038(4) 0.8164(7) -0.0621(7) 0.080(3) Uani 1 1 d .
C7 C 0.1323(5) 0.8906(8) 0.2663(7) 0.098(4) Uani 1 1 d .
C30 C 0.3332(5) 0.7486(7) 0.2444(7) 0.102(5) Uani 1 1 d .
H30A H 0.3391 0.7708 0.2066 0.122 Uiso 1 1 calc R
H30B H 0.3469 0.7022 0.2532 0.122 Uiso 1 1 calc R
C12 C 0.1309(5) 1.0445(8) -0.0345(9) 0.109(5) Uani 1 1 d .
H12A H 0.1383 1.0452 0.0161 0.131 Uiso 1 1 calc R
H12B H 0.1485 1.0811 -0.0443 0.131 Uiso 1 1 calc R
C1 C 0.1347(3) 0.9177(5) 0.1289(6) 0.055(2) Uani 1 1 d .
C9 C 0.0134(4) 1.0022(7) -0.0867(7) 0.084(4) Uani 1 1 d .
C4 C 0.2282(5) 0.9817(6) 0.3295(6) 0.074(3) Uani 1 1 d .
N11 N 0.1611(3) 0.8322(8) -0.0081(6) 0.100(4) Uani 1 1 d .
C15 C 0.1532(5) 0.7621(10) -0.0322(9) 0.120(5) Uani 1 1 d .
H15A H 0.1807 0.7353 -0.0092 0.144 Uiso 1 1 calc R
H15B H 0.1458 0.7616 -0.0827 0.144 Uiso 1 1 calc R
C16 C 0.1154(5) 0.7248(8) -0.0187(11) 0.134(6) Uani 1 1 d .
H16A H 0.1060 0.6825 -0.0474 0.161 Uiso 1 1 calc R
H16B H 0.1256 0.7116 0.0308 0.161 Uiso 1 1 calc R
C8 C -0.0074(3) 0.9359(6) -0.0823(6) 0.068(3) Uani 1 1 d .
C14 C 0.1944(4) 0.8722(11) -0.0238(7) 0.108(5) Uani 1 1 d .
H14A H 0.1907 0.8633 -0.0722 0.130 Uiso 1 1 calc R
H14B H 0.2244 0.8576 0.0077 0.130 Uiso 1 1 calc R
C13 C 0.1885(4) 0.9498(11) -0.0140(7) 0.120(7) Uani 1 1 d .
H13A H 0.1965 0.9588 0.0360 0.144 Uiso 1 1 calc R
H13B H 0.2091 0.9761 -0.0281 0.144 Uiso 1 1 calc R
C29 C 0.2602(7) 0.6960(8) 0.1629(7) 0.117(6) Uani 1 1 d .
H29A H 0.2772 0.6530 0.1662 0.140 Uiso 1 1 calc R
H29B H 0.2563 0.7198 0.1191 0.140 Uiso 1 1 calc R
C35 C 0.3445(7) 0.7525(9) 0.5539(11) 0.136(6) Uani 1 1 d .
H35 H 0.3686 0.7798 0.5831 0.164 Uiso 1 1 calc R
N3 N 0.1165(8) 1.0607(11) 0.2768(9) 0.227(12) Uani 1 1 d .
C27 C 0.1780(6) 0.6337(12) 0.2298(15) 0.167(9) Uani 1 1 d .
H27A H 0.1643 0.6797 0.2277 0.200 Uiso 1 1 calc R
H27B H 0.1574 0.6043 0.1923 0.200 Uiso 1 1 calc R
C3 C 0.1387(6) 1.0176(10) 0.2613(8) 0.133(7) Uani 1 1 d .
N15 N 0.2208(5) 0.6407(7) 0.2227(9) 0.125(5) Uani 1 1 d .
C18 C 0.0220(7) 0.6823(9) -0.0318(17) 0.221(14) Uani 1 1 d .
H18A H 0.0177 0.6531 -0.0721 0.331 Uiso 1 1 calc R
H18B H -0.0060 0.6868 -0.0265 0.331 Uiso 1 1 calc R
H18C H 0.0440 0.6610 0.0101 0.331 Uiso 1 1 calc R
C2 C 0.1834(3) 1.0442(6) 0.1889(5) 0.053(2) Uani 1 1 d .
C17 C 0.0388(5) 0.7579(7) -0.0429(9) 0.107(5) Uani 1 1 d .
C31 C 0.3524(5) 0.7934(7) 0.3113(9) 0.102(4) Uani 1 1 d .
H31A H 0.3849 0.7941 0.3288 0.123 Uiso 1 1 calc R
H31B H 0.3417 0.8416 0.3003 0.123 Uiso 1 1 calc R
C32 C 0.3547(5) 0.7870(7) 0.4319(10) 0.124(6) Uani 1 1 d .
N7 N 0.1042(4) 0.8569(9) 0.2778(9) 0.151(6) Uani 1 1 d .
C10 C -0.0157(5) 1.0688(7) -0.1097(10) 0.124(6) Uani 1 1 d .
H10A H -0.0282 1.0794 -0.0758 0.186 Uiso 1 1 calc R
H10B H -0.0396 1.0611 -0.1554 0.186 Uiso 1 1 calc R
H10C H 0.0025 1.1078 -0.1125 0.186 Uiso 1 1 calc R
C23 C 0.2680(5) 0.6650(7) 0.4679(6) 0.094(5) Uani 1 1 d U
C20 C -0.0420(4) 0.8065(7) -0.0717(9) 0.103(4) Uani 1 1 d .
H20 H -0.0525 0.7620 -0.0666 0.123 Uiso 1 1 calc R
C24 C 0.2335(5) 0.6311(8) 0.4140(9) 0.117(6) Uani 1 1 d .
C25 C 0.2054(8) 0.5797(11) 0.4468(14) 0.199(11) Uani 1 1 d U
H25A H 0.1737 0.5849 0.4192 0.299 Uiso 1 1 calc R
H25B H 0.2122 0.5930 0.4950 0.299 Uiso 1 1 calc R
H25C H 0.2139 0.5314 0.4454 0.299 Uiso 1 1 calc R
C26 C 0.1885(5) 0.6029(10) 0.2949(10) 0.121(5) Uani 1 1 d D
H26A H 0.1978 0.5547 0.2920 0.146 Uiso 1 1 calc R
H26B H 0.1610 0.6002 0.3026 0.146 Uiso 1 1 calc R
C21 C -0.0700(4) 0.8632(8) -0.0883(8) 0.099(4) Uani 1 1 d .
H21 H -0.1000 0.8571 -0.0962 0.119 Uiso 1 1 calc R
N2 N 0.1864(3) 1.0996(5) 0.1652(5) 0.064(2) Uani 1 1 d .
O1 O 0.0761(3) 0.8670(7) -0.1618(4) 0.127(4) Uani 1 1 d .
H1 H 0.0955 0.8837 -0.1732 0.190 Uiso 1 1 calc R
N4 N 0.2572(5) 1.0042(6) 0.3804(6) 0.108(4) Uani 1 1 d .
C33 C 0.3884(7) 0.8449(11) 0.4597(12) 0.199(12) Uani 1 1 d .
H33A H 0.3998 0.8571 0.4247 0.299 Uiso 1 1 calc R
H33B H 0.4127 0.8294 0.5022 0.299 Uiso 1 1 calc R
H33C H 0.3743 0.8855 0.4699 0.299 Uiso 1 1 calc R
O3 O 0.3256(3) 0.8840(5) 0.1230(5) 0.102(3) Uani 1 1 d .
O2 O 0.3265(4) 0.0684(6) 0.4983(5) 0.137(4) Uani 1 1 d .
O4 O 0.3258(6) 0.9677(8) 0.3267(8) 0.179(5) Uani 1 1 d .
O5 O 0.0782(5) 0.7676(11) 0.1350(10) 0.217(7) Uani 1 1 d .
O6 O 0.0392(7) 0.7831(14) 0.3002(14) 0.303(13) Uani 1 1 d .
O7 O 0.4248(6) 0.8783(14) 0.6904(15) 0.286(12) Uani 1 1 d .
O8 O 0.4125(6) 0.9007(16) 0.2055(15) 0.160(10) Uani 0.50 1 d P
O9 O 0.0473(7) 0.7333(14) 0.7727(16) 0.165(10) Uani 0.50 1 d P
O10 O 0.0182(7) 0.7292(16) 0.3981(16) 0.173(11) Uani 0.50 1 d P
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'
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
C4 Mo1 C7 105.2(5) . .
C4 Mo1 C3 81.6(6) . .
C7 Mo1 C3 69.6(6) . .
C4 Mo1 C5 81.8(4) . .
C7 Mo1 C5 75.8(4) . .
C3 Mo1 C5 135.8(4) . .
C4 Mo1 C1 168.3(4) . .
C7 Mo1 C1 86.3(5) . .
C3 Mo1 C1 100.2(5) . .
C5 Mo1 C1 104.1(4) . .
C4 Mo1 C2 86.5(4) . .
C7 Mo1 C2 136.9(4) . .
C3 Mo1 C2 71.5(5) . .
C5 Mo1 C2 147.2(3) . .
C1 Mo1 C2 83.1(3) . .
C4 Mo1 C6 89.8(4) . .
C7 Mo1 C6 142.2(5) . .
C3 Mo1 C6 148.0(6) . .
C5 Mo1 C6 72.2(3) . .
C1 Mo1 C6 82.5(4) . .
C2 Mo1 C6 77.3(3) . .
N5 Mn2 N2 175.5(4) . 4_545
N5 Mn2 N13 92.5(4) . .
N2 Mn2 N13 90.9(3) 4_545 .
N5 Mn2 N16 82.1(3) . .
N2 Mn2 N16 97.1(3) 4_545 .
N13 Mn2 N16 141.7(6) . .
N5 Mn2 N17 93.4(4) . .
N2 Mn2 N17 90.6(3) 4_545 .
N13 Mn2 N17 69.8(6) . .
N16 Mn2 N17 72.7(4) . .
N5 Mn2 N15 90.9(4) . .
N2 Mn2 N15 84.6(4) 4_545 .
N13 Mn2 N15 143.5(7) . .
N16 Mn2 N15 74.7(5) . .
N17 Mn2 N15 146.1(5) . .
N5 Mn2 N14 89.1(4) . .
N2 Mn2 N14 89.0(3) 4_545 .
N13 Mn2 N14 73.9(6) . .
N16 Mn2 N14 143.4(5) . .
N17 Mn2 N14 143.6(5) . .
N15 Mn2 N14 69.9(6) . .
N1 Mn1 N12 90.2(4) . .
N1 Mn1 N8 92.8(3) . .
N12 Mn1 N8 70.0(3) . .
N1 Mn1 O1 173.9(5) . .
N12 Mn1 O1 84.5(4) . .
N8 Mn1 O1 88.2(3) . .
N1 Mn1 N11 83.0(4) . .
N12 Mn1 N11 74.2(4) . .
N8 Mn1 N11 144.0(4) . .
O1 Mn1 N11 92.6(4) . .
N1 Mn1 N10 96.1(4) . .
N12 Mn1 N10 148.3(4) . .
N8 Mn1 N10 140.2(4) . .
O1 Mn1 N10 86.9(4) . .
N11 Mn1 N10 75.8(5) . .
N1 Mn1 N9 92.2(4) . .
N12 Mn1 N9 138.0(4) . .
N8 Mn1 N9 68.0(3) . .
O1 Mn1 N9 93.8(5) . .
N11 Mn1 N9 147.6(4) . .
N10 Mn1 N9 72.9(4) . .
N6 C6 Mo1 179.3(11) . .
C19 N8 C8 120.3(9) . .
C19 N8 Mn1 119.0(7) . .
C8 N8 Mn1 120.5(7) . .
N15 C28 C29 110.4(16) . .
C32 N17 C31 125.3(14) . .
C32 N17 Mn2 119.0(11) . .
C31 N17 Mn2 113.9(8) . .
C30 N16 C29 115.6(11) . .
C30 N16 Mn2 108.2(6) . .
C29 N16 Mn2 107.5(9) . .
C1 N1 Mn1 157.2(8) . .
C9 N9 C11 126.1(11) . .
C9 N9 Mn1 119.5(8) . .
C11 N9 Mn1 114.0(9) . .
N5 C5 Mo1 178.2(8) . .
C24 N14 C26 140.3(19) . .
C24 N14 Mn2 109.8(15) . .
C26 N14 Mn2 109.2(11) . .
C17 N12 C16 121.2(12) . .
C17 N12 Mn1 121.4(8) . .
C16 N12 Mn1 116.9(9) . .
C36 C37 C23 116.4(16) . .
C12 C11 N9 111.0(12) . .
C13 N10 C12 118.9(14) . .
C13 N10 Mn1 107.6(10) . .
C12 N10 Mn1 107.9(7) . .
C5 N5 Mn2 162.6(7) . .
C34 N13 C23 127.0(13) . .
C34 N13 Mn2 122.3(13) . .
C23 N13 Mn2 110.7(11) . .
C35 C36 C37 132.3(15) . .
C21 C22 C8 117.7(11) . .
N13 C34 C35 120.0(18) . .
N13 C34 C32 117.5(13) . .
C35 C34 C32 122.6(18) . .
N8 C19 C20 121.2(11) . .
N8 C19 C17 114.2(10) . .
C20 C19 C17 124.6(12) . .
N7 C7 Mo1 173.7(15) . .
N16 C30 C31 107.4(10) . .
C11 C12 N10 113.2(13) . .
N1 C1 Mo1 177.6(8) . .
N9 C9 C8 116.2(10) . .
N9 C9 C10 124.5(11) . .
C8 C9 C10 119.3(10) . .
N4 C4 Mo1 176.4(11) . .
C15 N11 C14 117.4(12) . .
C15 N11 Mn1 109.1(8) . .
C14 N11 Mn1 111.5(10) . .
N11 C15 C16 114.6(12) . .
N12 C16 C15 106.8(13) . .
N8 C8 C9 115.4(9) . .
N8 C8 C22 121.0(10) . .
C9 C8 C22 123.5(10) . .
N11 C14 C13 109.4(11) . .
N10 C13 C14 114.5(13) . .
N16 C29 C28 108.2(11) . .
C36 C35 C34 111.8(17) . .
C26 C27 N15 105.3(17) . .
N3 C3 Mo1 179(2) . .
C28 N15 C27 110.7(18) . .
C28 N15 Mn2 108.5(12) . .
C27 N15 Mn2 110.5(14) . .
N2 C2 Mo1 178.5(9) . .
N12 C17 C19 114.9(12) . .
N12 C17 C18 129.5(13) . .
C19 C17 C18 115.6(13) . .
N17 C31 C30 110.7(11) . .
N17 C32 C33 123(2) . .
N17 C32 C34 110.1(13) . .
C33 C32 C34 126.9(18) . .
C24 C23 C37 135.5(17) . .
C24 C23 N13 111.9(12) . .
C37 C23 N13 112.5(15) . .
C21 C20 C19 119.0(12) . .
N14 C24 C23 133(2) . .
N14 C24 C25 116.5(18) . .
C23 C24 C25 110.3(16) . .
C27 C26 N14 119.7(18) . .
C20 C21 C22 120.7(11) . .
C2 N2 Mn2 146.6(8) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C4 2.085(12) .
Mo1 C7 2.111(15) .
Mo1 C3 2.130(14) .
Mo1 C5 2.133(12) .
Mo1 C1 2.142(12) .
Mo1 C2 2.173(11) .
Mo1 C6 2.227(12) .
Mn2 N5 2.218(10) .
Mn2 N2 2.231(9) 4_545
Mn2 N13 2.243(12) .
Mn2 N16 2.327(9) .
Mn2 N17 2.334(11) .
Mn2 N15 2.335(14) .
Mn2 N14 2.417(15) .
Mn1 N1 2.232(10) .
Mn1 N12 2.257(10) .
Mn1 N8 2.261(8) .
Mn1 O1 2.284(8) .
Mn1 N11 2.319(10) .
Mn1 N10 2.341(11) .
Mn1 N9 2.350(11) .
C6 N6 1.130(12) .
N8 C19 1.323(14) .
N8 C8 1.333(13) .
C28 N15 1.37(3) .
C28 C29 1.50(3) .
N17 C32 1.314(18) .
N17 C31 1.452(17) .
N16 C30 1.459(17) .
N16 C29 1.491(17) .
N1 C1 1.154(12) .
N9 C9 1.263(13) .
N9 C11 1.474(16) .
C5 N5 1.167(12) .
N14 C24 1.118(18) .
N14 C26 1.386(10) .
N12 C17 1.252(16) .
N12 C16 1.517(16) .
C37 C36 1.38(2) .
C37 C23 1.417(19) .
C11 C12 1.45(2) .
N10 C13 1.444(18) .
N10 C12 1.461(18) .
N13 C34 1.21(2) .
N13 C23 1.57(2) .
C36 C35 1.34(2) .
C22 C21 1.371(17) .
C22 C8 1.453(16) .
C34 C35 1.53(2) .
C34 C32 1.60(3) .
C19 C20 1.434(16) .
C19 C17 1.520(18) .
C7 N7 1.213(17) .
C30 C31 1.52(2) .
C9 C8 1.445(16) .
C9 C10 1.532(17) .
C4 N4 1.174(14) .
N11 C15 1.40(2) .
N11 C14 1.459(19) .
C15 C16 1.54(2) .
C14 C13 1.50(2) .
N3 C3 1.216(17) .
C27 C26 1.38(2) .
C27 N15 1.46(2) .
C18 C17 1.58(2) .
C2 N2 1.178(12) .
C32 C33 1.49(2) .
C23 C24 1.38(2) .
C20 C21 1.357(17) .
C24 C25 1.65(3) .
N2 Mn2 2.231(9) 4
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.149 673.8 54.5
2 0.000 0.500 0.272 673.8 54.5
