#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349379.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_4349379
loop_
_publ_author_name
'Lysenko, Andrey B.'
'Senchyk, Ganna A.'
'Domasevitch, Konstantin V.'
'Kobalz, Merten'
'Krautscheid, Harald'
'Cichos, Jakub'
'Karbowiak, Miroslaw'
'Neves, Patrícia'
'Valente, Anabela A.'
'Gonçalves, Isabel S'
_publ_section_title
;
 Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of
 Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4380
_journal_page_last               4394
_journal_paper_doi               10.1021/acs.inorgchem.6b02986
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C32 H38 Mo8 N20 O33, 2(H2 O)'
_chemical_formula_sum            'C32 H42 Mo8 N20 O35'
_chemical_formula_weight         2034.38
_chemical_name_systematic
;
bis-[3-(4-imidazolium)-2-(1,2,4-triazol-4-yl)-propionato-N,N,O,O]-
bis-[3-(4-imidazolium)-2-(1,2,4-triazol-4-yl)-propionate-N,N]-
pentacosaoxido-octamolybdenum(VI) Dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.188(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3760(9)
_cell_length_b                   9.1515(4)
_cell_length_c                   21.3642(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.66
_cell_volume                     2736.6(3)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe Image plate diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23148
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                5487
_reflns_number_total             6547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02986_si_002.cif
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349379
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.483876(13) 0.13409(2) 0.429886(9) 0.01055(5) Uani 1 1 d .
Mo2 Mo 0.312770(13) 0.42688(2) 0.376660(9) 0.00978(5) Uani 1 1 d .
Mo3 Mo 0.078433(13) 0.55032(2) 0.369402(8) 0.00867(5) Uani 1 1 d .
Mo4 Mo 0.090140(12) 0.42924(2) 0.549130(8) 0.00797(5) Uani 1 1 d .
O1 O 0.41579(11) 0.29359(19) 0.38163(8) 0.0132(3) Uani 1 1 d .
O2 O 0.48207(13) 0.0176(2) 0.36710(8) 0.0209(4) Uani 1 1 d .
O3 O 0.59526(12) 0.2110(2) 0.44436(9) 0.0203(4) Uani 1 1 d .
O4 O 0.5000 0.0000 0.5000 0.0149(5) Uani 1 2 d S
O5 O 0.25841(12) 0.3927(2) 0.29554(8) 0.0155(3) Uani 1 1 d .
O6 O 0.37143(12) 0.5873(2) 0.37384(9) 0.0213(4) Uani 1 1 d .
O7 O 0.20846(11) 0.4891(2) 0.40804(8) 0.0139(3) Uani 1 1 d .
O8 O 0.09579(12) 0.6674(2) 0.31066(8) 0.0164(3) Uani 1 1 d .
O9 O 0.04483(12) 0.3929(2) 0.32721(8) 0.0179(4) Uani 1 1 d .
O10 O -0.04842(11) 0.62266(18) 0.37255(7) 0.0112(3) Uani 1 1 d .
O11 O 0.05009(11) 0.46991(18) 0.45994(7) 0.0101(3) Uani 1 1 d .
O12 O 0.16049(11) 0.57707(19) 0.57679(8) 0.0149(3) Uani 1 1 d .
O13 O 0.17291(11) 0.29149(19) 0.55392(8) 0.0148(3) Uani 1 1 d .
O14 O 0.13104(11) -0.25481(19) 0.43432(8) 0.0142(3) Uani 1 1 d .
O15 O 0.01356(11) -0.22400(18) 0.48687(7) 0.0112(3) Uani 1 1 d .
O16 O 0.35086(18) 0.1589(3) 0.66586(11) 0.0382(5) Uani 1 1 d .
O17 O 0.3470(2) 0.3149(3) 0.74494(11) 0.0520(8) Uani 1 1 d .
H17A H 0.3180 0.2462 0.7594 0.078 Uiso 1 1 d R
N1 N 0.31885(13) 0.0798(2) 0.42326(10) 0.0132(4) Uani 1 1 d .
N2 N 0.25583(13) 0.1954(2) 0.40944(9) 0.0115(4) Uani 1 1 d .
N3 N 0.19222(13) 0.0263(2) 0.45854(9) 0.0108(4) Uani 1 1 d .
N4 N 0.09448(18) 0.0761(3) 0.63737(10) 0.0232(5) Uani 1 1 d .
H4 H 0.1136 0.1627 0.6291 0.035 Uiso 1 1 calc R
N5 N 0.02288(16) -0.0938(3) 0.67607(10) 0.0221(5) Uani 1 1 d .
H5 H -0.0130 -0.1393 0.6975 0.033 Uiso 1 1 calc R
N6 N 0.43701(13) 0.2876(2) 0.50818(9) 0.0135(4) Uani 1 1 d .
N7 N 0.37567(13) 0.4019(2) 0.48564(10) 0.0150(4) Uani 1 1 d .
N8 N 0.39023(16) 0.3857(3) 0.58844(10) 0.0205(5) Uani 1 1 d .
N9 N 0.3114(2) 0.6145(3) 0.75198(14) 0.0376(6) Uani 1 1 d .
H9 H 0.3018 0.5276 0.7658 0.056 Uiso 1 1 calc R
N10 N 0.30079(18) 0.8445(3) 0.73640(13) 0.0333(6) Uani 1 1 d .
H10 H 0.2836 0.9354 0.7378 0.050 Uiso 1 1 calc R
C1 C 0.27896(16) -0.0202(3) 0.45239(11) 0.0140(5) Uani 1 1 d .
H1 H 0.3065 -0.1107 0.4669 0.017 Uiso 1 1 calc R
C2 C 0.18092(16) 0.1606(3) 0.43182(10) 0.0117(4) Uani 1 1 d .
H2 H 0.1272 0.2206 0.4295 0.014 Uiso 1 1 calc R
C3 C 0.12984(15) -0.0392(3) 0.49709(10) 0.0105(4) Uani 1 1 d .
H3 H 0.0763 0.0290 0.4967 0.013 Uiso 1 1 calc R
C4 C 0.08761(15) -0.1862(3) 0.46970(10) 0.0100(4) Uani 1 1 d .
C5 C 0.18635(16) -0.0576(3) 0.56762(11) 0.0149(5) Uani 1 1 d .
H5A H 0.2203 -0.1513 0.5722 0.018 Uiso 1 1 calc R
H5B H 0.2340 0.0204 0.5783 0.018 Uiso 1 1 calc R
C6 C 0.12177(17) -0.0526(3) 0.61362(11) 0.0143(5) Uani 1 1 d .
C7 C 0.07616(19) -0.1594(3) 0.63830(12) 0.0198(5) Uani 1 1 d .
H7 H 0.0802 -0.2603 0.6310 0.024 Uiso 1 1 calc R
C8 C 0.0346(2) 0.0487(3) 0.67482(12) 0.0252(6) Uani 1 1 d .
H8 H 0.0057 0.1184 0.6966 0.030 Uiso 1 1 calc R
C9 C 0.44466(18) 0.2800(3) 0.57003(12) 0.0175(5) Uani 1 1 d .
H9A H 0.4821 0.2118 0.5977 0.021 Uiso 1 1 calc R
C10 C 0.34881(17) 0.4583(3) 0.53422(12) 0.0182(5) Uani 1 1 d .
H10A H 0.3068 0.5378 0.5321 0.022 Uiso 1 1 calc R
C11 C 0.3641(2) 0.4187(3) 0.64928(13) 0.0233(6) Uani 1 1 d .
H11 H 0.2995 0.4627 0.6381 0.028 Uiso 1 1 calc R
C12 C 0.35597(19) 0.2801(3) 0.68699(13) 0.0223(5) Uani 1 1 d .
C13 C 0.43204(18) 0.5362(3) 0.68977(12) 0.0206(5) Uani 1 1 d .
H13A H 0.4758 0.4890 0.7260 0.025 Uiso 1 1 calc R
H13B H 0.4702 0.5834 0.6629 0.025 Uiso 1 1 calc R
C14 C 0.37342(18) 0.6472(3) 0.71396(12) 0.0214(5) Uani 1 1 d .
C15 C 0.3665(2) 0.7931(3) 0.70416(13) 0.0266(6) Uani 1 1 d .
H15 H 0.4003 0.8489 0.6798 0.032 Uiso 1 1 calc R
C16 C 0.2682(2) 0.7354(4) 0.76457(19) 0.0433(9) Uani 1 1 d .
H16 H 0.2221 0.7416 0.7894 0.052 Uiso 1 1 calc R
O1W O 0.13664(16) 0.1200(3) 0.26242(10) 0.0397(6) Uani 1 1 d .
H1W H 0.1684 0.1979 0.2733 0.060 Uiso 1 1 d R
H2W H 0.1149 0.1181 0.2219 0.060 Uiso 1 1 d 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'
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'
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
O2 Mo1 O3 104.15(9) . .
O2 Mo1 O4 101.08(6) . .
O3 Mo1 O4 100.45(6) . .
O2 Mo1 O1 97.94(8) . .
O3 Mo1 O1 97.22(8) . .
O4 Mo1 O1 149.90(4) . .
O2 Mo1 N6 163.23(8) . .
O3 Mo1 N6 91.91(8) . .
O4 Mo1 N6 80.33(5) . .
O1 Mo1 N6 74.89(7) . .
O2 Mo1 N1 89.23(8) . .
O3 Mo1 N1 165.67(8) . .
O4 Mo1 N1 81.62(5) . .
O1 Mo1 N1 75.50(7) . .
N6 Mo1 N1 74.37(7) . .
O6 Mo2 O5 103.34(9) . .
O6 Mo2 O7 101.24(8) . .
O5 Mo2 O7 101.27(7) . .
O6 Mo2 O1 99.75(8) . .
O5 Mo2 O1 96.10(7) . .
O7 Mo2 O1 148.73(7) . .
O6 Mo2 N7 92.18(8) . .
O5 Mo2 N7 163.69(8) . .
O7 Mo2 N7 80.20(7) . .
O1 Mo2 N7 76.08(7) . .
O6 Mo2 N2 164.70(8) . .
O5 Mo2 N2 91.49(7) . .
O7 Mo2 N2 79.13(7) . .
O1 Mo2 N2 74.59(7) . .
N7 Mo2 N2 72.73(7) . .
O9 Mo3 O8 102.25(8) . .
O9 Mo3 O7 96.29(8) . .
O8 Mo3 O7 101.82(8) . .
O9 Mo3 O10 98.62(8) . .
O8 Mo3 O10 96.10(7) . .
O7 Mo3 O10 153.65(6) . .
O9 Mo3 O11 95.46(7) . .
O8 Mo3 O11 160.83(7) . .
O7 Mo3 O11 83.28(6) . .
O10 Mo3 O11 73.79(6) . .
O9 Mo3 O14 174.03(8) . 1_565
O8 Mo3 O14 82.68(7) . 1_565
O7 Mo3 O14 79.27(7) . 1_565
O10 Mo3 O14 84.08(6) . 1_565
O11 Mo3 O14 80.12(6) . 1_565
O12 Mo4 O13 102.26(8) . .
O12 Mo4 O11 102.22(8) . .
O13 Mo4 O11 104.52(7) . .
O12 Mo4 O10 99.71(7) . 3_566
O13 Mo4 O10 96.54(7) . 3_566
O11 Mo4 O10 145.37(6) . 3_566
O12 Mo4 O11 99.05(7) . 3_566
O13 Mo4 O11 157.86(7) . 3_566
O11 Mo4 O11 76.45(6) . 3_566
O10 Mo4 O11 73.87(6) 3_566 3_566
O12 Mo4 O15 177.51(6) . 3_556
O13 Mo4 O15 79.47(7) . 3_556
O11 Mo4 O15 78.97(6) . 3_556
O10 Mo4 O15 78.25(6) 3_566 3_556
O11 Mo4 O15 79.05(6) 3_566 3_556
Mo2 O1 Mo1 144.26(8) . .
Mo1 O4 Mo1 180.0 . 3_656
Mo2 O7 Mo3 135.12(9) . .
Mo3 O10 Mo4 114.62(8) . 3_566
Mo4 O11 Mo4 103.55(6) . 3_566
Mo4 O11 Mo3 151.26(8) . .
Mo4 O11 Mo3 97.66(6) 3_566 .
C4 O14 Mo3 128.11(14) . 1_545
C4 O15 Mo4 128.84(15) . 3_556
C12 O17 H17A 109.1 . .
C1 N1 N2 107.44(18) . .
C1 N1 Mo1 130.67(16) . .
N2 N1 Mo1 116.50(14) . .
C2 N2 N1 106.81(19) . .
C2 N2 Mo2 132.37(16) . .
N1 N2 Mo2 118.81(13) . .
C2 N3 C1 105.67(19) . .
C2 N3 C3 125.19(19) . .
C1 N3 C3 128.1(2) . .
C8 N4 C6 109.8(2) . .
C8 N4 H4 125.1 . .
C6 N4 H4 125.1 . .
C8 N5 C7 109.3(2) . .
C8 N5 H5 125.3 . .
C7 N5 H5 125.3 . .
C9 N6 N7 107.04(19) . .
C9 N6 Mo1 134.85(17) . .
N7 N6 Mo1 117.33(14) . .
C10 N7 N6 107.8(2) . .
C10 N7 Mo2 130.47(17) . .
N6 N7 Mo2 119.90(14) . .
C10 N8 C9 105.8(2) . .
C10 N8 C11 120.5(2) . .
C9 N8 C11 133.3(2) . .
C16 N9 C14 109.6(3) . .
C16 N9 H9 125.2 . .
C14 N9 H9 125.2 . .
C16 N10 C15 109.2(3) . .
C16 N10 H10 125.4 . .
C15 N10 H10 125.4 . .
N1 C1 N3 109.9(2) . .
N1 C1 H1 125.1 . .
N3 C1 H1 125.1 . .
N2 C2 N3 110.2(2) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
N3 C3 C4 112.39(18) . .
N3 C3 C5 109.65(17) . .
C4 C3 C5 110.45(19) . .
N3 C3 H3 108.1 . .
C4 C3 H3 108.1 . .
C5 C3 H3 108.1 . .
O15 C4 O14 127.8(2) . .
O15 C4 C3 114.80(19) . .
O14 C4 C3 117.43(18) . .
C6 C5 C3 111.63(19) . .
C6 C5 H5A 109.3 . .
C3 C5 H5A 109.3 . .
C6 C5 H5B 109.3 . .
C3 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C7 C6 N4 105.8(2) . .
C7 C6 C5 131.5(2) . .
N4 C6 C5 122.7(2) . .
C6 C7 N5 107.4(2) . .
C6 C7 H7 126.3 . .
N5 C7 H7 126.3 . .
N5 C8 N4 107.7(2) . .
N5 C8 H8 126.2 . .
N4 C8 H8 126.2 . .
N6 C9 N8 109.6(2) . .
N6 C9 H9A 125.2 . .
N8 C9 H9A 125.2 . .
N7 C10 N8 109.7(2) . .
N7 C10 H10A 125.1 . .
N8 C10 H10A 125.1 . .
N8 C11 C12 111.4(2) . .
N8 C11 C13 112.1(2) . .
C12 C11 C13 113.1(2) . .
N8 C11 H11 106.6 . .
C12 C11 H11 106.6 . .
C13 C11 H11 106.6 . .
O16 C12 O17 124.8(3) . .
O16 C12 C11 125.4(2) . .
O17 C12 C11 109.5(2) . .
C14 C13 C11 109.2(2) . .
C14 C13 H13A 109.8 . .
C11 C13 H13A 109.8 . .
C14 C13 H13B 109.8 . .
C11 C13 H13B 109.8 . .
H13A C13 H13B 108.3 . .
C15 C14 N9 105.8(2) . .
C15 C14 C13 130.5(2) . .
N9 C14 C13 123.7(3) . .
C14 C15 N10 107.2(3) . .
C14 C15 H15 126.4 . .
N10 C15 H15 126.4 . .
N10 C16 N9 108.1(3) . .
N10 C16 H16 126.0 . .
N9 C16 H16 126.0 . .
H1W O1W H2W 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.7090(18) .
Mo1 O3 1.7113(17) .
Mo1 O4 1.9092(2) .
Mo1 O1 1.9213(16) .
Mo1 N6 2.3956(19) .
Mo1 N1 2.3963(19) .
Mo2 O6 1.7010(18) .
Mo2 O5 1.7590(16) .
Mo2 O7 1.8658(15) .
Mo2 O1 1.9029(16) .
Mo2 N7 2.309(2) .
Mo2 N2 2.431(2) .
Mo3 O9 1.7098(18) .
Mo3 O8 1.7113(16) .
Mo3 O7 1.9456(16) .
Mo3 O10 1.9555(15) .
Mo3 O11 2.1928(15) .
Mo3 O14 2.2798(17) 1_565
Mo4 O12 1.7116(17) .
Mo4 O13 1.7204(16) .
Mo4 O11 1.8975(15) .
Mo4 O10 1.9604(15) 3_566
Mo4 O11 2.1852(15) 3_566
Mo4 O15 2.4122(16) 3_556
O14 C4 1.253(3) .
O15 C4 1.251(3) .
O16 C12 1.194(4) .
O17 C12 1.313(3) .
O17 H17A 0.8500 .
N1 C1 1.310(3) .
N1 N2 1.380(3) .
N2 C2 1.313(3) .
N3 C2 1.350(3) .
N3 C1 1.352(3) .
N3 C3 1.476(3) .
N4 C8 1.326(4) .
N4 C6 1.375(3) .
N4 H4 0.8700 .
N5 C8 1.316(4) .
N5 C7 1.371(3) .
N5 H5 0.8700 .
N6 C9 1.303(3) .
N6 N7 1.382(3) .
N7 C10 1.295(3) .
N8 C10 1.350(3) .
N8 C9 1.358(3) .
N8 C11 1.464(3) .
N9 C16 1.326(4) .
N9 C14 1.370(3) .
N9 H9 0.8700 .
N10 C16 1.307(5) .
N10 C15 1.373(4) .
N10 H10 0.8700 .
C1 H1 0.9400 .
C2 H2 0.9400 .
C3 C4 1.535(3) .
C3 C5 1.549(3) .
C3 H3 0.9900 .
C5 C6 1.499(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C7 1.349(3) .
C7 H7 0.9400 .
C8 H8 0.9400 .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.521(4) .
C11 C13 1.573(4) .
C11 H11 0.9900 .
C13 C14 1.486(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 C15 1.351(4) .
C15 H15 0.9400 .
C16 H16 0.9400 .
O1W H1W 0.8501 .
O1W H2W 0.8501 .
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
_geom_hbond_publ_flag
O17 H17A O5 0.85 1.80 2.651(3) 176 4_566 yes
O1W H1W O5 0.85 2.19 3.038(3) 175 . yes
O1W H2W O10 0.85 2.03 2.873(3) 173 2_545 yes
N4 H4 O13 0.87 2.31 3.042(3) 142 . yes
N4 H4 O10 0.87 2.17 2.832(3) 132 3_566 yes
N5 H5 O1W 0.87 2.15 2.901(3) 145 3_556 yes
N9 H9 O17 0.87 2.13 2.800(4) 133 . yes
N10 H10 O5 0.87 2.08 2.846(3) 146 4_576 yes
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
O6 Mo2 O1 Mo1 126.36(17) . .
O5 Mo2 O1 Mo1 -128.93(17) . .
O7 Mo2 O1 Mo1 -5.2(3) . .
N7 Mo2 O1 Mo1 36.52(16) . .
N2 Mo2 O1 Mo1 -39.07(16) . .
O2 Mo1 O1 Mo2 129.98(17) . .
O3 Mo1 O1 Mo2 -124.57(17) . .
O4 Mo1 O1 Mo2 1.1(3) . .
N6 Mo1 O1 Mo2 -34.53(16) . .
N1 Mo1 O1 Mo2 42.85(16) . .
O6 Mo2 O7 Mo3 92.85(15) . .
O5 Mo2 O7 Mo3 -13.38(16) . .
O1 Mo2 O7 Mo3 -135.86(13) . .
N7 Mo2 O7 Mo3 -176.86(15) . .
N2 Mo2 O7 Mo3 -102.73(14) . .
O9 Mo3 O7 Mo2 58.10(15) . .
O8 Mo3 O7 Mo2 -45.85(15) . .
O10 Mo3 O7 Mo2 -177.69(11) . .
O11 Mo3 O7 Mo2 152.88(14) . .
O14 Mo3 O7 Mo2 -125.94(14) 1_565 .
O9 Mo3 O10 Mo4 95.02(10) . 3_566
O8 Mo3 O10 Mo4 -161.57(9) . 3_566
O7 Mo3 O10 Mo4 -28.7(2) . 3_566
O11 Mo3 O10 Mo4 1.80(8) . 3_566
O14 Mo3 O10 Mo4 -79.61(9) 1_565 3_566
O12 Mo4 O11 Mo4 -96.51(8) . 3_566
O13 Mo4 O11 Mo4 157.20(7) . 3_566
O10 Mo4 O11 Mo4 31.60(15) 3_566 3_566
O11 Mo4 O11 Mo4 0.0 3_566 3_566
O15 Mo4 O11 Mo4 81.25(7) 3_556 3_566
O12 Mo4 O11 Mo3 39.94(19) . .
O13 Mo4 O11 Mo3 -66.36(19) . .
O10 Mo4 O11 Mo3 168.04(14) 3_566 .
O11 Mo4 O11 Mo3 136.4(2) 3_566 .
O15 Mo4 O11 Mo3 -142.30(19) 3_556 .
Mo4 Mo4 O11 Mo3 136.4(2) 3_566 .
O9 Mo3 O11 Mo4 123.63(19) . .
O8 Mo3 O11 Mo4 -78.9(3) . .
O7 Mo3 O11 Mo4 27.92(18) . .
O10 Mo3 O11 Mo4 -138.96(19) . .
O14 Mo3 O11 Mo4 -52.31(18) 1_565 .
O9 Mo3 O11 Mo4 -98.89(8) . 3_566
O8 Mo3 O11 Mo4 58.6(2) . 3_566
O7 Mo3 O11 Mo4 165.39(8) . 3_566
O10 Mo3 O11 Mo4 -1.48(6) . 3_566
O14 Mo3 O11 Mo4 85.16(6) 1_565 3_566
O2 Mo1 N1 C1 91.2(2) . .
O3 Mo1 N1 C1 -109.6(4) . .
O4 Mo1 N1 C1 -10.1(2) . .
O1 Mo1 N1 C1 -170.4(2) . .
N6 Mo1 N1 C1 -92.3(2) . .
O2 Mo1 N1 N2 -118.32(16) . .
O3 Mo1 N1 N2 40.9(4) . .
O4 Mo1 N1 N2 140.36(15) . .
O1 Mo1 N1 N2 -19.92(14) . .
N6 Mo1 N1 N2 58.12(15) . .
C1 N1 N2 C2 0.9(3) . .
Mo1 N1 N2 C2 -156.03(15) . .
C1 N1 N2 Mo2 166.74(15) . .
Mo1 N1 N2 Mo2 9.81(19) . .
O6 Mo2 N2 C2 97.7(3) . .
O5 Mo2 N2 C2 -96.3(2) . .
O7 Mo2 N2 C2 4.9(2) . .
O1 Mo2 N2 C2 167.8(2) . .
N7 Mo2 N2 C2 87.9(2) . .
O6 Mo2 N2 N1 -63.8(3) . .
O5 Mo2 N2 N1 102.16(16) . .
O7 Mo2 N2 N1 -156.65(16) . .
O1 Mo2 N2 N1 6.24(15) . .
N7 Mo2 N2 N1 -73.64(15) . .
O2 Mo1 N6 C9 110.2(3) . .
O3 Mo1 N6 C9 -86.4(2) . .
O4 Mo1 N6 C9 13.8(2) . .
O1 Mo1 N6 C9 176.6(2) . .
N1 Mo1 N6 C9 97.8(2) . .
O2 Mo1 N6 N7 -58.2(3) . .
O3 Mo1 N6 N7 105.20(16) . .
O4 Mo1 N6 N7 -154.52(16) . .
O1 Mo1 N6 N7 8.23(15) . .
N1 Mo1 N6 N7 -70.60(16) . .
C9 N6 N7 C10 -0.1(3) . .
Mo1 N6 N7 C10 171.34(16) . .
C9 N6 N7 Mo2 -166.28(16) . .
Mo1 N6 N7 Mo2 5.1(2) . .
O6 Mo2 N7 C10 82.5(2) . .
O5 Mo2 N7 C10 -115.2(3) . .
O7 Mo2 N7 C10 -18.6(2) . .
O1 Mo2 N7 C10 -178.0(2) . .
N2 Mo2 N7 C10 -100.1(2) . .
O6 Mo2 N7 N6 -114.89(17) . .
O5 Mo2 N7 N6 47.4(3) . .
O7 Mo2 N7 N6 144.08(18) . .
O1 Mo2 N7 N6 -15.38(16) . .
N2 Mo2 N7 N6 62.52(16) . .
N2 N1 C1 N3 -0.4(3) . .
Mo1 N1 C1 N3 152.04(16) . .
C2 N3 C1 N1 -0.2(3) . .
C3 N3 C1 N1 -169.1(2) . .
N1 N2 C2 N3 -1.0(3) . .
Mo2 N2 C2 N3 -164.18(15) . .
C1 N3 C2 N2 0.8(3) . .
C3 N3 C2 N2 170.13(19) . .
C2 N3 C3 C4 123.6(2) . .
C1 N3 C3 C4 -69.5(3) . .
C2 N3 C3 C5 -113.1(2) . .
C1 N3 C3 C5 53.8(3) . .
Mo4 O15 C4 O14 -8.0(3) 3_556 .
Mo4 O15 C4 C3 173.37(13) 3_556 .
Mo3 O14 C4 O15 14.5(3) 1_545 .
Mo3 O14 C4 C3 -166.88(14) 1_545 .
N3 C3 C4 O15 -158.67(19) . .
C5 C3 C4 O15 78.5(2) . .
N3 C3 C4 O14 22.5(3) . .
C5 C3 C4 O14 -100.3(2) . .
N3 C3 C5 C6 152.4(2) . .
C4 C3 C5 C6 -83.2(2) . .
C8 N4 C6 C7 -0.1(3) . .
C8 N4 C6 C5 177.6(2) . .
C3 C5 C6 C7 91.7(3) . .
C3 C5 C6 N4 -85.3(3) . .
N4 C6 C7 N5 0.0(3) . .
C5 C6 C7 N5 -177.4(2) . .
C8 N5 C7 C6 0.2(3) . .
C7 N5 C8 N4 -0.3(3) . .
C6 N4 C8 N5 0.3(3) . .
N7 N6 C9 N8 0.0(3) . .
Mo1 N6 C9 N8 -169.18(17) . .
C10 N8 C9 N6 0.0(3) . .
C11 N8 C9 N6 172.6(3) . .
N6 N7 C10 N8 0.1(3) . .
Mo2 N7 C10 N8 164.34(17) . .
C9 N8 C10 N7 -0.1(3) . .
C11 N8 C10 N7 -173.8(2) . .
C10 N8 C11 C12 139.2(2) . .
C9 N8 C11 C12 -32.5(4) . .
C10 N8 C11 C13 -93.0(3) . .
C9 N8 C11 C13 95.3(3) . .
N8 C11 C12 O16 -15.0(4) . .
C13 C11 C12 O16 -142.3(3) . .
N8 C11 C12 O17 170.5(2) . .
C13 C11 C12 O17 43.2(3) . .
N8 C11 C13 C14 133.9(2) . .
C12 C11 C13 C14 -99.2(3) . .
C16 N9 C14 C15 0.2(4) . .
C16 N9 C14 C13 -178.7(3) . .
C11 C13 C14 C15 -120.3(3) . .
C11 C13 C14 N9 58.4(4) . .
N9 C14 C15 N10 0.0(3) . .
C13 C14 C15 N10 178.9(3) . .
C16 N10 C15 C14 -0.3(4) . .
C15 N10 C16 N9 0.5(4) . .
C14 N9 C16 N10 -0.4(4) . .
