#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/32/2223220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223220
loop_
_publ_author_name
'Monadi, Niaz'
'Sheikhshoaie, Iran'
'Rezaeifard, Abdoreza'
'Stoeckli-Evans, Helen'
_publ_section_title
;{1,1'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]di-2-naphtholato}dioxidomolybdenum(VI)
 dichloromethane 1.75-solvate
;
_journal_coeditor_code           WM2248
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1124
_journal_page_last               m1125
_journal_paper_doi               10.1107/S1600536809032759
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mo (C27 H24 N2 O2)O2], 1.75C H2 Cl2'
_chemical_formula_moiety         'C27 H24 Mo N2 O4, 1.75(C H2 Cl2)'
_chemical_formula_sum            'C28.75 H27.5 Cl3.5 Mo N2 O4'
_chemical_formula_weight         685.04
_chemical_name_systematic
;
{1,1'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]di-2-
naphtholato}dioxidomolybdenum(VI) dichloromethane 1.75-solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.861(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6049(18)
_cell_length_b                   10.7743(8)
_cell_length_c                   21.6474(14)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.00
_cell_volume                     5932.7(8)
_computing_cell_refinement       'CELL in IPDS-I (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS-I (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS-I (Stoe & Cie, 2000)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ rotation'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+13.6226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4789
_reflns_number_total             5537
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        5932.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.75 H27.50 Cl3.50 Mo N2 O4'
_cod_database_code               2223220
_cod_database_fobs_code          2223220
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mo Mo1 0.151950(10) 0.99201(2) 0.166050(10) 0.02030(10) Uani . . 1.000
O O1 0.11880(7) 0.83854(17) 0.10537(10) 0.0244(5) Uani . . 1.000
O O2 0.07965(7) 1.05359(17) 0.13420(10) 0.0243(5) Uani . . 1.000
O O3 0.17351(8) 1.04666(19) 0.10747(10) 0.0294(6) Uani . . 1.000
O O4 0.18137(8) 1.08694(18) 0.23387(10) 0.0292(6) Uani . . 1.000
N N1 0.21210(9) 0.8581(2) 0.20744(11) 0.0230(7) Uani . . 1.000
N N2 0.11991(9) 0.8840(2) 0.23353(11) 0.0226(6) Uani . . 1.000
C C1 0.14254(11) 0.7716(2) 0.07556(14) 0.0240(8) Uani . . 1.000
C C2 0.11155(12) 0.7170(3) 0.01261(15) 0.0320(9) Uani . . 1.000
C C3 0.13435(13) 0.6494(3) -0.02156(16) 0.0351(9) Uani . . 1.000
C C4 0.18908(13) 0.6260(3) 0.00395(15) 0.0297(9) Uani . . 1.000
C C5 0.21229(15) 0.5592(3) -0.03334(16) 0.0359(10) Uani . . 1.000
C C6 0.26506(15) 0.5380(3) -0.00885(17) 0.0378(10) Uani . . 1.000
C C7 0.29652(14) 0.5838(3) 0.05388(18) 0.0373(10) Uani . . 1.000
C C8 0.27554(13) 0.6506(3) 0.09176(16) 0.0312(9) Uani . . 1.000
C C9 0.22085(12) 0.6729(2) 0.06788(14) 0.0258(8) Uani . . 1.000
C C10 0.19693(11) 0.7471(2) 0.10402(14) 0.0240(8) Uani . . 1.000
C C11 0.22523(11) 0.7765(2) 0.17248(14) 0.0236(8) Uani . . 1.000
C C12 0.23835(11) 0.8489(3) 0.28089(14) 0.0259(8) Uani . . 1.000
C C13 0.20409(11) 0.7852(3) 0.31281(14) 0.0264(8) Uani . . 1.000
C C14 0.15487(11) 0.8626(3) 0.30383(14) 0.0265(8) Uani . . 1.000
C C15 0.07193(11) 0.8512(2) 0.21471(14) 0.0243(8) Uani . . 1.000
C C16 0.03019(11) 0.8852(3) 0.15189(14) 0.0237(8) Uani . . 1.000
C C17 -0.01851(11) 0.8180(3) 0.12751(14) 0.0258(8) Uani . . 1.000
C C18 -0.02482(13) 0.7013(3) 0.15323(16) 0.0317(9) Uani . . 1.000
C C19 -0.07116(14) 0.6372(3) 0.12614(18) 0.0396(11) Uani . . 1.000
C C20 -0.11356(13) 0.6855(3) 0.07190(19) 0.0412(11) Uani . . 1.000
C C21 -0.10943(12) 0.7981(3) 0.04577(16) 0.0347(9) Uani . . 1.000
C C22 -0.06213(11) 0.8663(3) 0.07250(15) 0.0277(8) Uani . . 1.000
C C23 -0.05656(12) 0.9810(3) 0.04395(16) 0.0311(9) Uani . . 1.000
C C24 -0.00985(11) 1.0411(3) 0.06555(15) 0.0276(8) Uani . . 1.000
C C25 0.03480(11) 0.9914(2) 0.11817(15) 0.0231(8) Uani . . 1.000
C C26 0.18840(13) 0.6549(3) 0.28459(17) 0.0347(9) Uani . . 1.000
C C27 0.23717(13) 0.7789(3) 0.38843(15) 0.0342(9) Uani . . 1.000
Cl Cl1A 0.11134(12) 0.36651(18) 0.28031(10) 0.1016(8) Uani . . 0.800
Cl Cl2 0.06716(6) 0.14580(16) 0.31642(8) 0.0913(6) Uani . . 1.000
C C28 0.0768(2) 0.2286(5) 0.2529(2) 0.0657(17) Uani . . 1.000
Cl Cl1B 0.0605(5) 0.3839(7) 0.2649(4) 0.102(4) Uani . . 0.200
Cl Cl3 0.02059(6) 0.4230(2) 0.09019(10) 0.0919(8) Uani . . 0.750
Cl Cl4 0.13068(6) 0.4167(3) 0.11352(11) 0.0993(8) Uani . . 0.750
C C29 0.0693(3) 0.3744(8) 0.0643(4) 0.088(3) Uani . . 0.750
H H2 0.07450 0.72800 -0.00560 0.0380 Uiso calc R 1.000
H H3 0.11280 0.61660 -0.06420 0.0420 Uiso calc R 1.000
H H5 0.19070 0.52830 -0.07640 0.0430 Uiso calc R 1.000
H H6 0.28020 0.49240 -0.03440 0.0450 Uiso calc R 1.000
H H7 0.33330 0.56880 0.07100 0.0450 Uiso calc R 1.000
H H8 0.29800 0.68190 0.13430 0.0370 Uiso calc R 1.000
H H11 0.25700 0.73220 0.19510 0.0280 Uiso calc R 1.000
H H12A 0.24750 0.93330 0.29990 0.0310 Uiso calc R 1.000
H H12B 0.27150 0.80150 0.29240 0.0310 Uiso calc R 1.000
H H14A 0.13480 0.81950 0.32670 0.0320 Uiso calc R 1.000
H H14B 0.16620 0.94380 0.32610 0.0320 Uiso calc R 1.000
H H15 0.06280 0.80030 0.24440 0.0290 Uiso calc R 1.000
H H18 0.00360 0.66670 0.19000 0.0380 Uiso calc R 1.000
H H19 -0.07450 0.55900 0.14440 0.0480 Uiso calc R 1.000
H H20 -0.14540 0.63980 0.05320 0.0490 Uiso calc R 1.000
H H21 -0.13860 0.83090 0.00930 0.0420 Uiso calc R 1.000
H H23 -0.08610 1.01640 0.00910 0.0370 Uiso calc R 1.000
H H24 -0.00690 1.11740 0.04530 0.0330 Uiso calc R 1.000
H H26A 0.22010 0.60530 0.29290 0.0520 Uiso calc R 1.000
H H26B 0.16780 0.65990 0.23620 0.0520 Uiso calc R 1.000
H H26C 0.16720 0.61560 0.30650 0.0520 Uiso calc R 1.000
H H27A 0.26850 0.72800 0.39650 0.0510 Uiso calc R 1.000
H H27B 0.24790 0.86290 0.40570 0.0510 Uiso calc R 1.000
H H27C 0.21620 0.74190 0.41130 0.0510 Uiso calc R 1.000
H H28A 0.09620 0.17560 0.23290 0.0790 Uiso calc . 0.800
H H28B 0.04210 0.24780 0.21730 0.0790 Uiso calc . 0.800
H H28C 0.11240 0.21750 0.25530 0.0790 Uiso . . 0.200
H H28D 0.05230 0.20120 0.20920 0.0790 Uiso . . 0.200
H H29A 0.06810 0.28270 0.06100 0.1060 Uiso calc . 0.750
H H29B 0.06140 0.40740 0.01870 0.1060 Uiso calc . 0.750
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'
Cl Cl 0.1484 0.1585 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O2 . . . 84.79(8) no
O1 Mo1 O3 . . . 90.00(9) no
O1 Mo1 O4 . . . 163.25(9) no
O1 Mo1 N1 . . . 78.85(8) no
O1 Mo1 N2 . . . 79.39(8) no
O2 Mo1 O3 . . . 102.96(10) no
O2 Mo1 O4 . . . 100.28(10) no
O2 Mo1 N1 . . . 154.77(9) no
O2 Mo1 N2 . . . 78.68(9) no
O3 Mo1 O4 . . . 104.21(10) no
O3 Mo1 N1 . . . 96.16(10) no
O3 Mo1 N2 . . . 169.12(9) no
O4 Mo1 N1 . . . 90.65(9) no
O4 Mo1 N2 . . . 85.92(9) no
N1 Mo1 N2 . . . 79.52(9) no
Mo1 O1 C1 . . . 124.64(18) no
Mo1 O2 C25 . . . 129.78(16) no
Mo1 N1 C11 . . . 124.36(19) no
Mo1 N1 C12 . . . 118.61(18) no
C11 N1 C12 . . . 116.8(2) no
Mo1 N2 C14 . . . 118.55(19) no
Mo1 N2 C15 . . . 123.10(18) no
C14 N2 C15 . . . 118.0(2) no
O1 C1 C2 . . . 118.2(3) no
O1 C1 C10 . . . 122.9(2) no
C2 C1 C10 . . . 118.9(3) no
C1 C2 C3 . . . 120.7(3) no
C2 C3 C4 . . . 122.3(3) no
C3 C4 C5 . . . 121.5(3) no
C3 C4 C9 . . . 118.7(3) no
C5 C4 C9 . . . 119.8(3) no
C4 C5 C6 . . . 121.3(3) no
C5 C6 C7 . . . 119.3(3) no
C6 C7 C8 . . . 121.4(4) no
C7 C8 C9 . . . 120.5(3) no
C4 C9 C8 . . . 117.8(3) no
C4 C9 C10 . . . 119.2(3) no
C8 C9 C10 . . . 122.9(3) no
C1 C10 C9 . . . 120.0(3) no
C1 C10 C11 . . . 118.5(3) no
C9 C10 C11 . . . 120.5(3) no
N1 C11 C10 . . . 126.5(3) no
N1 C12 C13 . . . 112.7(2) no
C12 C13 C14 . . . 111.7(3) no
C12 C13 C26 . . . 111.1(3) no
C12 C13 C27 . . . 106.6(3) no
C14 C13 C26 . . . 110.4(3) no
C14 C13 C27 . . . 106.8(2) no
C26 C13 C27 . . . 110.2(3) no
N2 C14 C13 . . . 114.1(2) no
N2 C15 C16 . . . 125.4(3) no
C15 C16 C17 . . . 120.5(3) no
C15 C16 C25 . . . 120.0(3) no
C17 C16 C25 . . . 119.1(3) no
C16 C17 C18 . . . 123.1(3) no
C16 C17 C22 . . . 119.4(3) no
C18 C17 C22 . . . 117.5(3) no
C17 C18 C19 . . . 121.2(3) no
C18 C19 C20 . . . 120.7(3) no
C19 C20 C21 . . . 120.2(3) no
C20 C21 C22 . . . 120.5(3) no
C17 C22 C21 . . . 120.0(3) no
C17 C22 C23 . . . 119.0(3) no
C21 C22 C23 . . . 121.0(3) no
C22 C23 C24 . . . 121.1(3) no
C23 C24 C25 . . . 120.7(3) no
O2 C25 C16 . . . 123.0(3) no
O2 C25 C24 . . . 116.7(2) no
C16 C25 C24 . . . 120.3(3) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
C5 C6 H6 . . . 120.00 no
C7 C6 H6 . . . 120.00 no
C6 C7 H7 . . . 119.00 no
C8 C7 H7 . . . 119.00 no
C7 C8 H8 . . . 120.00 no
C9 C8 H8 . . . 120.00 no
N1 C11 H11 . . . 117.00 no
C10 C11 H11 . . . 117.00 no
N1 C12 H12A . . . 109.00 no
N1 C12 H12B . . . 109.00 no
C13 C12 H12A . . . 109.00 no
C13 C12 H12B . . . 109.00 no
H12A C12 H12B . . . 108.00 no
N2 C14 H14A . . . 109.00 no
N2 C14 H14B . . . 109.00 no
C13 C14 H14A . . . 109.00 no
C13 C14 H14B . . . 109.00 no
H14A C14 H14B . . . 108.00 no
N2 C15 H15 . . . 117.00 no
C16 C15 H15 . . . 117.00 no
C17 C18 H18 . . . 119.00 no
C19 C18 H18 . . . 119.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C22 C23 H23 . . . 119.00 no
C24 C23 H23 . . . 119.00 no
C23 C24 H24 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C13 C26 H26A . . . 110.00 no
C13 C26 H26B . . . 110.00 no
C13 C26 H26C . . . 109.00 no
H26A C26 H26B . . . 109.00 no
H26A C26 H26C . . . 109.00 no
H26B C26 H26C . . . 109.00 no
C13 C27 H27A . . . 109.00 no
C13 C27 H27B . . . 109.00 no
C13 C27 H27C . . . 109.00 no
H27A C27 H27B . . . 109.00 no
H27A C27 H27C . . . 110.00 no
H27B C27 H27C . . . 109.00 no
Cl1A C28 Cl2 . . . 113.5(2) no
Cl1B C28 Cl2 . . . 104.0(4) no
Cl1A C28 H28A . . . 109.00 no
Cl1A C28 H28B . . . 109.00 no
Cl2 C28 H28A . . . 109.00 no
Cl2 C28 H28B . . . 109.00 no
Cl2 C28 H28C . . . 111.00 no
Cl2 C28 H28D . . . 111.00 no
Cl1B C28 H28C . . . 115.00 no
Cl1B C28 H28D . . . 108.00 no
H28A C28 H28B . . . 108.00 no
H28C C28 H28D . . . 109.00 no
Cl3 C29 Cl4 . . . 115.7(5) no
Cl3 C29 H29A . . . 109.00 no
Cl3 C29 H29B . . . 108.00 no
Cl4 C29 H29A . . . 108.00 no
Cl4 C29 H29B . . . 108.00 no
H29A C29 H29B . . . 107.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . . 2.0888(19) y
Mo1 O2 . . 1.957(2) y
Mo1 O3 . . 1.702(2) y
Mo1 O4 . . 1.713(2) y
Mo1 N1 . . 2.118(2) y
Mo1 N2 . . 2.297(2) y
Cl1A C28 . . 1.741(6) no
Cl1B C28 . . 1.778(10) no
Cl2 C28 . . 1.744(5) no
Cl3 C29 . . 1.727(9) no
Cl4 C29 . . 1.677(9) no
O1 C1 . . 1.302(3) no
O2 C25 . . 1.330(4) no
N1 C12 . . 1.472(4) no
N1 C11 . . 1.300(4) no
N2 C14 . . 1.470(4) no
N2 C15 . . 1.275(4) no
C1 C10 . . 1.409(4) no
C1 C2 . . 1.425(4) no
C2 C3 . . 1.355(5) no
C3 C4 . . 1.415(5) no
C4 C5 . . 1.408(5) no
C4 C9 . . 1.413(4) no
C5 C6 . . 1.362(6) no
C6 C7 . . 1.388(5) no
C7 C8 . . 1.377(5) no
C8 C9 . . 1.413(5) no
C9 C10 . . 1.445(4) no
C10 C11 . . 1.417(4) no
C12 C13 . . 1.533(4) no
C13 C26 . . 1.525(5) no
C13 C27 . . 1.535(4) no
C13 C14 . . 1.541(5) no
C15 C16 . . 1.447(4) no
C16 C25 . . 1.389(4) no
C16 C17 . . 1.435(5) no
C17 C18 . . 1.413(5) no
C17 C22 . . 1.423(4) no
C18 C19 . . 1.369(5) no
C19 C20 . . 1.397(5) no
C20 C21 . . 1.362(5) no
C21 C22 . . 1.412(5) no
C22 C23 . . 1.417(5) no
C23 C24 . . 1.354(5) no
C24 C25 . . 1.419(4) no
C2 H2 . . 0.9500 no
C3 H3 . . 0.9500 no
C5 H5 . . 0.9500 no
C6 H6 . . 0.9500 no
C7 H7 . . 0.9500 no
C8 H8 . . 0.9500 no
C11 H11 . . 0.9500 no
C12 H12A . . 0.9900 no
C12 H12B . . 0.9900 no
C14 H14B . . 0.9900 no
C14 H14A . . 0.9900 no
C15 H15 . . 0.9500 no
C18 H18 . . 0.9500 no
C19 H19 . . 0.9500 no
C20 H20 . . 0.9500 no
C21 H21 . . 0.9500 no
C23 H23 . . 0.9500 no
C24 H24 . . 0.9500 no
C26 H26C . . 0.9800 no
C26 H26B . . 0.9800 no
C26 H26A . . 0.9800 no
C27 H27A . . 0.9800 no
C27 H27B . . 0.9800 no
C27 H27C . . 0.9800 no
C28 H28A . . 0.9900 no
C28 H28D . . 0.9700 no
C28 H28B . . 0.9900 no
C28 H28C . . 0.9700 no
C29 H29A . . 0.9900 no
C29 H29B . . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O3 7_565 0.95 2.43 3.328(5) 159 yes
C11 H11 O4 6_545 0.95 2.38 3.297(3) 161 yes
C12 H12A O4 . 0.99 2.47 2.974(4) 111 yes
C27 H27A O3 6_545 0.98 2.55 3.490(4) 161 yes
C28 H28A O2 1_545 0.99 2.40 3.213(5) 139 yes
C28 H28A O4 1_545 0.99 2.53 3.429(6) 151 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Mo1 O1 C1 . . . . 149.5(2) no
O3 Mo1 O1 C1 . . . . 46.5(2) no
N1 Mo1 O1 C1 . . . . -49.8(2) no
N2 Mo1 O1 C1 . . . . -131.1(2) no
O1 Mo1 O2 C25 . . . . 33.1(2) no
O3 Mo1 O2 C25 . . . . 121.9(2) no
O4 Mo1 O2 C25 . . . . -130.7(2) no
N1 Mo1 O2 C25 . . . . -16.4(4) no
N2 Mo1 O2 C25 . . . . -47.1(2) no
O1 Mo1 N1 C11 . . . . 37.9(2) no
O1 Mo1 N1 C12 . . . . -137.0(2) no
O2 Mo1 N1 C11 . . . . 88.4(3) no
O2 Mo1 N1 C12 . . . . -86.5(3) no
O3 Mo1 N1 C11 . . . . -50.9(2) no
O3 Mo1 N1 C12 . . . . 134.2(2) no
O4 Mo1 N1 C11 . . . . -155.3(2) no
O4 Mo1 N1 C12 . . . . 29.9(2) no
N2 Mo1 N1 C11 . . . . 119.0(2) no
N2 Mo1 N1 C12 . . . . -55.9(2) no
O1 Mo1 N2 C14 . . . . 131.0(2) no
O1 Mo1 N2 C15 . . . . -55.5(2) no
O2 Mo1 N2 C14 . . . . -142.3(2) no
O2 Mo1 N2 C15 . . . . 31.3(2) no
O4 Mo1 N2 C14 . . . . -40.9(2) no
O4 Mo1 N2 C15 . . . . 132.6(2) no
N1 Mo1 N2 C14 . . . . 50.5(2) no
N1 Mo1 N2 C15 . . . . -136.0(2) no
Mo1 O1 C1 C2 . . . . -147.8(2) no
Mo1 O1 C1 C10 . . . . 34.8(3) no
Mo1 O2 C25 C16 . . . . 35.8(4) no
Mo1 O2 C25 C24 . . . . -146.5(2) no
Mo1 N1 C11 C10 . . . . -11.9(4) no
C12 N1 C11 C10 . . . . 163.0(3) no
Mo1 N1 C12 C13 . . . . 75.1(3) no
C11 N1 C12 C13 . . . . -100.2(3) no
Mo1 N2 C14 C13 . . . . -61.8(3) no
C15 N2 C14 C13 . . . . 124.3(3) no
Mo1 N2 C15 C16 . . . . -5.7(4) no
C14 N2 C15 C16 . . . . 167.9(3) no
O1 C1 C2 C3 . . . . 178.1(3) no
C10 C1 C2 C3 . . . . -4.4(4) no
O1 C1 C10 C9 . . . . -179.4(2) no
O1 C1 C10 C11 . . . . 12.0(4) no
C2 C1 C10 C9 . . . . 3.1(4) no
C2 C1 C10 C11 . . . . -165.4(2) no
C1 C2 C3 C4 . . . . 2.2(5) no
C2 C3 C4 C5 . . . . -177.8(3) no
C2 C3 C4 C9 . . . . 1.2(5) no
C3 C4 C5 C6 . . . . 179.3(3) no
C9 C4 C5 C6 . . . . 0.4(5) no
C3 C4 C9 C8 . . . . -178.7(3) no
C3 C4 C9 C10 . . . . -2.4(4) no
C5 C4 C9 C8 . . . . 0.3(4) no
C5 C4 C9 C10 . . . . 176.6(3) no
C4 C5 C6 C7 . . . . -0.4(5) no
C5 C6 C7 C8 . . . . -0.3(5) no
C6 C7 C8 C9 . . . . 0.9(5) no
C7 C8 C9 C4 . . . . -0.9(4) no
C7 C8 C9 C10 . . . . -177.1(3) no
C4 C9 C10 C1 . . . . 0.2(4) no
C4 C9 C10 C11 . . . . 168.5(3) no
C8 C9 C10 C1 . . . . 176.3(3) no
C8 C9 C10 C11 . . . . -15.4(4) no
C1 C10 C11 N1 . . . . -23.9(4) no
C9 C10 C11 N1 . . . . 167.7(3) no
N1 C12 C13 C14 . . . . -65.6(3) no
N1 C12 C13 C26 . . . . 58.2(3) no
N1 C12 C13 C27 . . . . 178.2(2) no
C12 C13 C14 N2 . . . . 60.7(3) no
C26 C13 C14 N2 . . . . -63.5(3) no
C27 C13 C14 N2 . . . . 176.8(3) no
N2 C15 C16 C17 . . . . 163.0(3) no
N2 C15 C16 C25 . . . . -23.8(4) no
C15 C16 C17 C18 . . . . -14.9(5) no
C15 C16 C17 C22 . . . . 168.7(3) no
C25 C16 C17 C18 . . . . 171.9(3) no
C25 C16 C17 C22 . . . . -4.6(4) no
C15 C16 C25 O2 . . . . 12.1(4) no
C15 C16 C25 C24 . . . . -165.6(3) no
C17 C16 C25 O2 . . . . -174.6(3) no
C17 C16 C25 C24 . . . . 7.7(4) no
C16 C17 C18 C19 . . . . -176.5(3) no
C22 C17 C18 C19 . . . . 0.1(5) no
C16 C17 C22 C21 . . . . 176.7(3) no
C16 C17 C22 C23 . . . . -1.1(5) no
C18 C17 C22 C21 . . . . 0.1(5) no
C18 C17 C22 C23 . . . . -177.8(3) no
C17 C18 C19 C20 . . . . 0.3(6) no
C18 C19 C20 C21 . . . . -0.8(6) no
C19 C20 C21 C22 . . . . 0.9(5) no
C20 C21 C22 C17 . . . . -0.6(5) no
C20 C21 C22 C23 . . . . 177.3(3) no
C17 C22 C23 C24 . . . . 3.9(5) no
C21 C22 C23 C24 . . . . -174.0(3) no
C22 C23 C24 C25 . . . . -0.8(5) no
C23 C24 C25 O2 . . . . 177.1(3) no
C23 C24 C25 C16 . . . . -5.1(5) no
