#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:29:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178872 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110145.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_4110145
loop_
_publ_author_name
'Julie Milon'
'Marie-Christine Daniel'
'Abdellah Kaiba'
'Philippe Guionneau'
'Stéphane Brandès'
'Jean-Pascal Sutter'
_publ_section_title
;
 Nanoporous Magnets of Chiral and Racemic [{Mn(HL)}2Mn{Mo(CN)7}2] with
 Switchable Ordering Temperatures (TC= 85 K ←→ 106 K)
 Driven by H2O Sorption (L = N,N-Dimethylalaninol)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13872
_journal_page_last               13878
_journal_paper_doi               10.1021/ja073612t
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_sum            'C24 H36 Mn3 Mo2 N16 O6'
_chemical_formula_weight         1001.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.32(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.085(5)
_cell_length_b                   13.160(2)
_cell_length_c                   12.889(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3965.8(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11968
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0179P)²+10.3359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                6717
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073612tsi20070723_060623.cif
_cod_data_source_block           cmpd1S
_cod_original_cell_volume        3966(2)
_cod_database_code               4110145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.85890(2) 0.15238(3) 0.10188(4) 0.01677(14) Uani 1 1 d .
Mo2 Mo 0.85906(2) -0.24614(3) -0.40005(4) 0.01626(14) Uani 1 1 d .
Mn3 Mn 0.71186(4) -0.05578(9) 0.21791(8) 0.0216(3) Uani 1 1 d .
Mn4 Mn 1.0000 -0.01908(13) 0.5000 0.0192(4) Uani 1 2 d S
Mn5 Mn 1.0000 -0.07118(14) 0.0000 0.0205(4) Uani 1 2 d S
Mn6 Mn 0.71345(5) -0.03837(9) -0.28278(8) 0.0215(3) Uani 1 1 d .
N13 N 0.6753(3) 0.0704(6) 0.2658(5) 0.0378(16) Uani 1 1 d .
O1 O 0.6390(3) -0.1423(5) 0.2618(5) 0.0567(17) Uani 1 1 d D
N17 N 0.7667(3) -0.1318(6) -0.3306(5) 0.0391(17) Uani 1 1 d .
C7 C 0.6847(3) 0.1485(8) -0.4625(6) 0.0286(16) Uani 1 1 d .
C8 C 0.8348(3) 0.2719(7) 0.1866(5) 0.0273(18) Uani 1 1 d .
C12 C 0.9153(3) 0.0654(8) 0.0586(6) 0.0283(18) Uani 1 1 d .
C3 C 0.9163(3) 0.0982(6) 0.2703(6) 0.0282(18) Uani 1 1 d .
C14 C 0.6165(4) -0.2439(10) 0.2265(7) 0.059(2) Uani 1 1 d .
H14A H 0.6220 -0.2646 0.1599 0.071 Uiso 1 1 calc R
H14B H 0.5758 -0.2445 0.2046 0.071 Uiso 1 1 calc R
C19 C 0.6324(6) 0.1617(10) -0.2611(8) 0.091(4) Uani 1 1 d .
H19A H 0.6078 0.1662 -0.3435 0.109 Uiso 1 1 calc R
H19B H 0.6673 0.1983 -0.2456 0.109 Uiso 1 1 calc R
C1 C 0.8060(3) 0.0648(8) -0.0431(7) 0.031(2) Uani 1 1 d .
O2 O 0.6464(3) 0.0574(5) -0.2318(5) 0.0501(15) Uani 1 1 d D
N8 N 0.9617(3) -0.4134(8) -0.3661(7) 0.066(2) Uani 1 1 d .
N2 N 0.9485(3) 0.0696(6) 0.3621(5) 0.0346(16) Uani 1 1 d .
C2 C 0.8009(3) 0.0740(8) 0.1487(6) 0.0312(18) Uani 1 1 d .
C11 C 0.9272(3) -0.3509(8) -0.3785(6) 0.0363(17) Uani 1 1 d .
O6 O 0.6291(4) -0.0038(8) 0.0260(7) 0.136(4) Uani 1 1 d .
N3 N 0.9608(3) 0.3212(8) 0.1515(8) 0.070(2) Uani 1 1 d .
N14 N 0.6367(3) -0.2891(6) 0.4293(6) 0.051(2) Uani 1 1 d .
H14 H 0.6439 -0.2214 0.4418 0.062 Uiso 1 1 calc R
N4 N 0.7997(3) 0.3172(6) -0.1087(6) 0.048(2) Uani 1 1 d .
C4 C 0.9273(3) 0.2635(7) 0.1363(7) 0.0346(17) Uani 1 1 d .
N11 N 0.7739(3) -0.1109(7) 0.3768(6) 0.0415(19) Uani 1 1 d .
N1 N 0.7770(3) 0.0204(7) -0.1226(6) 0.044(2) Uani 1 1 d .
N10 N 0.9469(3) 0.0162(6) 0.0391(5) 0.0384(18) Uani 1 1 d .
N9 N 1.0494(3) -0.1580(6) 0.1448(5) 0.0328(16) Uani 1 1 d .
N5 N 0.9450(3) -0.1058(7) 0.5392(5) 0.047(2) Uani 1 1 d .
N6 N 0.7047(3) 0.0869(6) -0.3935(6) 0.0410(18) Uani 1 1 d .
C16 C 0.6305(4) -0.4258(6) 0.2865(8) 0.084(3) Uani 1 1 d .
H16A H 0.6507 -0.4714 0.3497 0.127 Uiso 1 1 calc R
H16B H 0.6399 -0.4407 0.2241 0.127 Uiso 1 1 calc R
H16C H 0.5901 -0.4340 0.2603 0.127 Uiso 1 1 calc R
N7 N 0.8217(3) 0.3396(6) 0.2262(5) 0.0299(14) Uani 1 1 d .
C15 C 0.6472(3) -0.3178(4) 0.3262(6) 0.0489(14) Uani 1 1 d .
C10 C 1.0814(3) -0.1898(6) 0.2306(5) 0.0234(17) Uani 1 1 d .
C5 C 0.8192(3) 0.2565(9) -0.0379(6) 0.0334(18) Uani 1 1 d .
C20 C 0.6037(3) 0.2132(5) -0.1992(5) 0.0569(16) Uani 1 1 d .
C56 C 0.5914(7) 0.3225(9) -0.2308(8) 0.156(7) Uani 1 1 d .
H56A H 0.5698 0.3502 -0.1936 0.234 Uiso 1 1 calc R
H56B H 0.5697 0.3286 -0.3132 0.234 Uiso 1 1 calc R
H56C H 0.6267 0.3591 -0.2060 0.234 Uiso 1 1 calc R
C6 C 0.9138(3) -0.1551(8) 0.5562(6) 0.0291(19) Uani 1 1 d .
O3 O 0.5469(3) 0.9465(5) 0.6508(6) 0.0689(17) Uani 1 1 d D
O4 O 0.9555(4) 0.4736(8) 0.8400(10) 0.147(5) Uani 1 1 d .
C18 C 0.6759(4) -0.3419(8) 0.5356(7) 0.087(3) Uani 1 1 d .
H18A H 0.7144 -0.3352 0.5452 0.130 Uiso 1 1 calc R
H18B H 0.6659 -0.4125 0.5300 0.130 Uiso 1 1 calc R
H18C H 0.6731 -0.3123 0.6009 0.130 Uiso 1 1 calc R
C17 C 0.5773(3) -0.3058(7) 0.4117(7) 0.073(2) Uani 1 1 d .
H17A H 0.5513 -0.2722 0.3420 0.109 Uiso 1 1 calc R
H17B H 0.5729 -0.2787 0.4763 0.109 Uiso 1 1 calc R
H17C H 0.5693 -0.3773 0.4051 0.109 Uiso 1 1 calc R
C21 C 0.8048(3) -0.1575(8) 0.4571(7) 0.0300(19) Uani 1 1 d .
N20 N 0.7690(3) 0.0319(7) 0.1748(6) 0.047(2) Uani 1 1 d .
C22 C 0.6630(3) 0.1338(6) 0.3110(5) 0.0230(16) Uani 1 1 d .
N18 N 0.6360(3) 0.1989(7) -0.0737(5) 0.052(2) Uani 1 1 d .
H18 H 0.6413 0.1307 -0.0620 0.062 Uiso 1 1 calc R
C24 C 0.6905(4) 0.2432(12) -0.0191(14) 0.203(9) Uani 1 1 d .
H24A H 0.7075 0.2275 0.0620 0.304 Uiso 1 1 calc R
H24B H 0.6871 0.3155 -0.0294 0.304 Uiso 1 1 calc R
H24C H 0.7140 0.2168 -0.0526 0.304 Uiso 1 1 calc R
C23 C 0.6028(6) 0.2321(9) -0.0093(9) 0.133(5) Uani 1 1 d .
H23A H 0.5655 0.2020 -0.0443 0.199 Uiso 1 1 calc R
H23B H 0.5993 0.3048 -0.0125 0.199 Uiso 1 1 calc R
H23C H 0.6226 0.2107 0.0700 0.199 Uiso 1 1 calc R
O5 O 0.6232(2) -0.0837(5) -0.4650(5) 0.0642(15) Uani 1 1 d D
C9 C 0.7984(3) -0.1719(8) -0.3540(6) 0.0270(16) Uiso 1 1 d .
H2O H 0.621(2) 0.027(5) -0.297(4) 0.08(3) Uiso 1 1 d D
H5A H 0.6266 -0.0206 -0.4896 0.049 Uiso 1 1 d .
H5B H 0.5958 -0.1219 -0.5203 0.050 Uiso 1 1 d D
H62 H 0.6382 -0.0234 -0.0299 0.030 Uiso 1 1 d .
H61 H 0.5896 0.0049 -0.0333 0.030 Uiso 1 1 d .
H41 H 0.9826 0.4162 0.8545 0.050 Uiso 1 1 d .
H1O H 0.6386 -0.1495 0.3304 0.050 Uiso 1 1 d D
H42 H 0.9610 0.5176 0.7737 0.050 Uiso 1 1 d .
H31 H 0.5521 0.9074 0.7131 0.050 Uiso 1 1 d D
H32 H 0.5648 1.0001 0.7005 0.050 Uiso 1 1 d D
H20 H 0.5603 0.1811 -0.2341 0.050 Uiso 1 1 d .
H15A H 0.6841 -0.3064 0.3210 0.050 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C1 Mo1 C12 74.3(3) . .
C1 Mo1 C2 73.6(3) . .
C12 Mo1 C2 118.4(4) . .
C1 Mo1 C5 73.7(3) . .
C12 Mo1 C5 104.9(3) . .
C2 Mo1 C5 114.3(3) . .
C1 Mo1 C3 127.3(3) . .
C12 Mo1 C3 80.4(3) . .
C2 Mo1 C3 79.4(3) . .
C5 Mo1 C3 158.6(3) . .
C1 Mo1 C8 128.6(3) . .
C12 Mo1 C8 156.3(3) . .
C2 Mo1 C8 78.9(3) . .
C5 Mo1 C8 79.5(3) . .
C3 Mo1 C8 87.7(3) . .
C1 Mo1 C4 134.3(3) . .
C12 Mo1 C4 79.4(3) . .
C2 Mo1 C4 151.9(3) . .
C5 Mo1 C4 77.8(3) . .
C3 Mo1 C4 82.9(3) . .
C8 Mo1 C4 78.8(3) . .
C21 Mo2 C6 74.1(3) 1_554 1_554
C21 Mo2 C7 74.3(3) 1_554 4_644
C6 Mo2 C7 108.7(3) 1_554 4_644
C21 Mo2 C9 72.5(3) 1_554 .
C6 Mo2 C9 118.7(4) 1_554 .
C7 Mo2 C9 109.5(3) 4_644 .
C21 Mo2 C11 131.2(3) 1_554 .
C6 Mo2 C11 77.5(3) 1_554 .
C7 Mo2 C11 78.5(3) 4_644 .
C9 Mo2 C11 156.0(3) . .
C21 Mo2 C10 126.4(3) 1_554 2_755
C6 Mo2 C10 79.0(3) 1_554 2_755
C7 Mo2 C10 159.2(3) 4_644 2_755
C9 Mo2 C10 81.6(3) . 2_755
C11 Mo2 C10 84.7(3) . 2_755
C21 Mo2 C22 129.1(3) 1_554 4_645
C6 Mo2 C22 156.5(3) 1_554 4_645
C7 Mo2 C22 78.3(3) 4_644 4_645
C9 Mo2 C22 77.6(3) . 4_645
C11 Mo2 C22 82.2(3) . 4_645
C10 Mo2 C22 87.5(3) 2_755 4_645
N11 Mn3 N4 101.3(3) . 4_645
N11 Mn3 N13 103.7(3) . .
N4 Mn3 N13 148.7(3) 4_645 .
N11 Mn3 N20 96.6(3) . .
N4 Mn3 N20 99.4(3) 4_645 .
N13 Mn3 N20 96.1(3) . .
N11 Mn3 O1 87.5(3) . .
N4 Mn3 O1 83.8(3) 4_645 .
N13 Mn3 O1 78.8(3) . .
N20 Mn3 O1 174.2(3) . .
N2 Mn4 N2 110.7(4) 2_756 .
N2 Mn4 N5 111.2(3) 2_756 .
N2 Mn4 N5 105.5(3) . .
N2 Mn4 N5 105.5(3) 2_756 2_756
N2 Mn4 N5 111.2(3) . 2_756
N5 Mn4 N5 112.9(5) . 2_756
N10 Mn5 N10 111.0(5) 2_755 .
N10 Mn5 N9 107.9(3) 2_755 2_755
N10 Mn5 N9 108.4(3) . 2_755
N10 Mn5 N9 108.4(3) 2_755 .
N10 Mn5 N9 107.9(3) . .
N9 Mn5 N9 113.3(4) 2_755 .
N6 Mn6 N7 151.6(3) . 4_645
N6 Mn6 N1 100.0(3) . .
N7 Mn6 N1 102.1(3) 4_645 .
N6 Mn6 N17 98.2(3) . .
N7 Mn6 N17 95.7(3) 4_645 .
N1 Mn6 N17 99.3(3) . .
N6 Mn6 O2 84.6(3) . .
N7 Mn6 O2 80.2(2) 4_645 .
N1 Mn6 O2 84.0(3) . .
N17 Mn6 O2 175.2(3) . .
C22 N13 Mn3 167.6(6) . .
C14 O1 Mn3 126.5(6) . .
C14 O1 H1O 91.7(6) . .
Mn3 O1 H1O 128.3(5) . .
C9 N17 Mn6 172.5(8) . .
N6 C7 Mo2 174.6(9) . 4_654
N7 C8 Mo1 175.7(6) . .
N10 C12 Mo1 177.4(7) . .
N2 C3 Mo1 178.7(7) . .
O1 C14 C15 109.6(6) . .
O1 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
O1 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
O2 C19 C20 115.4(8) . .
O2 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
O2 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
N1 C1 Mo1 178.0(9) . .
C19 O2 Mn6 123.3(6) . .
C19 O2 H2O 101(5) . .
Mn6 O2 H2O 81(5) . .
C3 N2 Mn4 164.0(7) . .
N20 C2 Mo1 179.3(8) . .
N8 C11 Mo2 175.1(9) . .
H62 O6 H61 88.2(7) . .
C18 N14 C17 108.8(7) . .
C18 N14 C15 112.1(7) . .
C17 N14 C15 114.3(6) . .
C18 N14 H14 107.1 . .
C17 N14 H14 107.1 . .
C15 N14 H14 107.1 . .
C5 N4 Mn3 163.5(8) . 4_655
N3 C4 Mo1 178.1(9) . .
C21 N11 Mn3 168.4(8) . .
C1 N1 Mn6 169.5(9) . .
C12 N10 Mn5 178.1(6) . .
C10 N9 Mn5 167.9(7) . .
C6 N5 Mn4 177.1(7) . .
C7 N6 Mn6 161.4(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C8 N7 Mn6 172.6(6) . 4_655
C16 C15 N14 113.1(6) . .
C16 C15 C14 110.5(7) . .
N14 C15 C14 110.3(6) . .
C16 C15 H15A 105.1(6) . .
N14 C15 H15A 124.8(6) . .
C14 C15 H15A 90.6(5) . .
N9 C10 Mo2 177.1(6) . 2_755
N4 C5 Mo1 175.9(9) . .
N18 C20 C19 110.9(6) . .
N18 C20 C56 112.0(7) . .
C19 C20 C56 113.2(8) . .
N18 C20 H20 112.6(6) . .
C19 C20 H20 106.2(7) . .
C56 C20 H20 101.6(8) . .
C20 C56 H56A 109.5 . .
C20 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C20 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N5 C6 Mo2 176.2(6) . 1_556
H31 O3 H32 89.3(5) . .
H41 O4 H42 102.8(10) . .
N14 C18 H18A 109.5 . .
N14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N14 C17 H17A 109.5 . .
N14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N11 C21 Mo2 178.1(9) . 1_556
C2 N20 Mn3 175.6(8) . .
N13 C22 Mo2 179.0(7) . 4_655
C24 N18 C20 117.2(10) . .
C24 N18 C23 107.8(10) . .
C20 N18 C23 112.4(7) . .
C24 N18 H18 106.2 . .
C20 N18 H18 106.2 . .
C23 N18 H18 106.2 . .
N18 C24 H24A 109.5 . .
N18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N18 C23 H23A 109.5 . .
N18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H5A O5 H5B 113.4(6) . .
N17 C9 Mo2 179.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.106(9) .
Mo1 C12 2.124(8) .
Mo1 C2 2.126(8) .
Mo1 C5 2.130(9) .
Mo1 C3 2.140(7) .
Mo1 C8 2.161(8) .
Mo1 C4 2.196(8) .
Mo2 C21 2.108(9) 1_554
Mo2 C6 2.122(8) 1_554
Mo2 C7 2.138(9) 4_644
Mo2 C9 2.156(8) .
Mo2 C11 2.167(9) .
Mo2 C10 2.174(6) 2_755
Mo2 C22 2.175(7) 4_645
Mn3 N11 2.098(7) .
Mn3 N4 2.119(8) 4_645
Mn3 N13 2.139(8) .
Mn3 N20 2.144(7) .
Mn3 O1 2.486(6) .
Mn4 N2 2.051(7) 2_756
Mn4 N2 2.051(7) .
Mn4 N5 2.063(8) .
Mn4 N5 2.063(8) 2_756
Mn5 N10 2.028(7) 2_755
Mn5 N10 2.028(7) .
Mn5 N9 2.078(7) 2_755
Mn5 N9 2.078(7) .
Mn6 N6 2.125(8) .
Mn6 N7 2.133(7) 4_645
Mn6 N1 2.138(7) .
Mn6 N17 2.140(7) .
Mn6 O2 2.470(6) .
N13 C22 1.141(10) .
O1 C14 1.450(14) .
O1 H1O 0.895(6) .
N17 C9 1.128(10) .
C7 N6 1.145(11) .
C7 Mo2 2.138(9) 4_654
C8 N7 1.150(10) .
C12 N10 1.160(10) .
C3 N2 1.170(9) .
C14 C15 1.525(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C19 O2 1.427(14) .
C19 C20 1.478(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C1 N1 1.130(11) .
O2 H2O 0.91(2) .
N8 C11 1.178(12) .
C2 N20 1.168(11) .
O6 H62 0.892(10) .
O6 H61 0.979(9) .
N3 C4 1.106(11) .
N14 C18 1.470(10) .
N14 C17 1.478(9) .
N14 C15 1.519(8) .
N14 H14 0.9100 .
N4 C5 1.149(11) .
N4 Mn3 2.119(8) 4_655
N11 C21 1.165(10) .
N9 C10 1.129(8) .
N5 C6 1.137(10) .
C16 C15 1.508(10) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N7 Mn6 2.133(7) 4_655
C15 H15A 1.004(6) .
C10 Mo2 2.174(6) 2_755
C20 N18 1.467(8) .
C20 C56 1.491(12) .
C20 H20 1.101(7) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C6 Mo2 2.122(8) 1_556
O3 H31 0.913(7) .
O3 H32 0.927(6) .
O4 H41 0.994(9) .
O4 H42 1.093(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C21 Mo2 2.108(9) 1_556
C22 Mo2 2.175(7) 4_655
N18 C24 1.402(12) .
N18 C23 1.504(11) .
N18 H18 0.9100 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O5 H5A 0.908(6) .
O5 H5B 0.905(5) .
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
N11 Mn3 N13 C22 3(3) . .
N4 Mn3 N13 C22 146(3) 4_645 .
N20 Mn3 N13 C22 -95(3) . .
O1 Mn3 N13 C22 88(3) . .
N11 Mn3 O1 C14 -93.0(7) . .
N4 Mn3 O1 C14 8.6(7) 4_645 .
N13 Mn3 O1 C14 162.4(7) . .
N20 Mn3 O1 C14 132(2) . .
N6 Mn6 N17 C9 49(5) . .
N7 Mn6 N17 C9 -155(5) 4_645 .
N1 Mn6 N17 C9 -52(5) . .
O2 Mn6 N17 C9 174(4) . .
C1 Mo1 C8 N7 -80(9) . .
C12 Mo1 C8 N7 83(9) . .
C2 Mo1 C8 N7 -138(9) . .
C5 Mo1 C8 N7 -21(9) . .
C3 Mo1 C8 N7 142(9) . .
C4 Mo1 C8 N7 59(9) . .
C1 Mo1 C12 N10 -118(17) . .
C2 Mo1 C12 N10 -57(17) . .
C5 Mo1 C12 N10 174(17) . .
C3 Mo1 C12 N10 15(17) . .
C8 Mo1 C12 N10 76(17) . .
C4 Mo1 C12 N10 100(17) . .
C1 Mo1 C3 N2 123(34) . .
C12 Mo1 C3 N2 61(34) . .
C2 Mo1 C3 N2 -178(100) . .
C5 Mo1 C3 N2 -45(34) . .
C8 Mo1 C3 N2 -98(34) . .
C4 Mo1 C3 N2 -19(34) . .
Mn3 O1 C14 C15 98.7(7) . .
C12 Mo1 C1 N1 -118(21) . .
C2 Mo1 C1 N1 116(21) . .
C5 Mo1 C1 N1 -7(21) . .
C3 Mo1 C1 N1 178(100) . .
C8 Mo1 C1 N1 55(21) . .
C4 Mo1 C1 N1 -60(21) . .
C20 C19 O2 Mn6 -165.1(6) . .
N6 Mn6 O2 C19 -13.3(8) . .
N7 Mn6 O2 C19 -169.2(8) 4_645 .
N1 Mn6 O2 C19 87.4(8) . .
N17 Mn6 O2 C19 -138(3) . .
Mo1 C3 N2 Mn4 -112(33) . .
N2 Mn4 N2 C3 171(2) 2_756 .
N5 Mn4 N2 C3 -69(2) . .
N5 Mn4 N2 C3 54(2) 2_756 .
C1 Mo1 C2 N20 -134(65) . .
C12 Mo1 C2 N20 165(65) . .
C5 Mo1 C2 N20 -70(65) . .
C3 Mo1 C2 N20 92(65) . .
C8 Mo1 C2 N20 3(65) . .
C4 Mo1 C2 N20 40(65) . .
C21 Mo2 C11 N8 -113(9) 1_554 .
C6 Mo2 C11 N8 -169(9) 1_554 .
C7 Mo2 C11 N8 -56(9) 4_644 .
C9 Mo2 C11 N8 56(9) . .
C10 Mo2 C11 N8 112(9) 2_755 .
C22 Mo2 C11 N8 23(9) 4_645 .
C1 Mo1 C4 N3 63(26) . .
C12 Mo1 C4 N3 119(26) . .
C2 Mo1 C4 N3 -108(26) . .
C5 Mo1 C4 N3 11(26) . .
C3 Mo1 C4 N3 -160(26) . .
C8 Mo1 C4 N3 -71(26) . .
N4 Mn3 N11 C21 -25(3) 4_645 .
N13 Mn3 N11 C21 136(3) . .
N20 Mn3 N11 C21 -126(3) . .
O1 Mn3 N11 C21 59(3) . .
Mo1 C1 N1 Mn6 -21(24) . .
N6 Mn6 N1 C1 42(4) . .
N7 Mn6 N1 C1 -120(4) 4_645 .
N17 Mn6 N1 C1 142(4) . .
O2 Mn6 N1 C1 -42(4) . .
Mo1 C12 N10 Mn5 131(18) . .
N10 Mn5 N10 C12 107(25) 2_755 .
N9 Mn5 N10 C12 -12(25) 2_755 .
N9 Mn5 N10 C12 -135(24) . .
N10 Mn5 N9 C10 43(3) 2_755 .
N10 Mn5 N9 C10 -77(3) . .
N9 Mn5 N9 C10 163(3) 2_755 .
N2 Mn4 N5 C6 178(100) 2_756 .
N2 Mn4 N5 C6 58(16) . .
N5 Mn4 N5 C6 -64(16) 2_756 .
Mo2 C7 N6 Mn6 -32(10) 4_654 .
N7 Mn6 N6 C7 6(3) 4_645 .
N1 Mn6 N6 C7 -134(2) . .
N17 Mn6 N6 C7 125(2) . .
O2 Mn6 N6 C7 -52(2) . .
Mo1 C8 N7 Mn6 78(11) . 4_655
C18 N14 C15 C16 69.4(9) . .
C17 N14 C15 C16 -55.0(9) . .
C18 N14 C15 C14 -166.2(7) . .
C17 N14 C15 C14 69.3(9) . .
O1 C14 C15 C16 -172.1(7) . .
O1 C14 C15 N14 62.0(8) . .
Mn5 N9 C10 Mo2 68(15) . 2_755
Mn3 N4 C5 Mo1 44(12) 4_655 .
C1 Mo1 C5 N4 -180(100) . .
C12 Mo1 C5 N4 -111(10) . .
C2 Mo1 C5 N4 117(10) . .
C3 Mo1 C5 N4 -10(11) . .
C8 Mo1 C5 N4 45(10) . .
C4 Mo1 C5 N4 -36(10) . .
O2 C19 C20 N18 51.7(12) . .
O2 C19 C20 C56 178.6(10) . .
Mn4 N5 C6 Mo2 160(8) . 1_556
Mn3 N11 C21 Mo2 -9(26) . 1_556
Mo1 C2 N20 Mn3 -178(100) . .
N11 Mn3 N20 C2 83(9) . .
N4 Mn3 N20 C2 -20(9) 4_645 .
N13 Mn3 N20 C2 -172(9) . .
O1 Mn3 N20 C2 -142(8) . .
Mn3 N13 C22 Mo2 5(46) . 4_655
C19 C20 N18 C24 65.5(12) . .
C56 C20 N18 C24 -62.0(12) . .
C19 C20 N18 C23 -168.8(10) . .
C56 C20 N18 C23 63.7(12) . .
Mn6 N17 C9 Mo2 -34(44) . .
C21 Mo2 C9 N17 -44(41) 1_554 .
C6 Mo2 C9 N17 16(41) 1_554 .
C7 Mo2 C9 N17 -109(41) 4_644 .
C11 Mo2 C9 N17 145(41) . .
C10 Mo2 C9 N17 89(41) 2_755 .
C22 Mo2 C9 N17 178(100) 4_645 .
