#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228320.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_2228320
loop_
_publ_author_name
'Golobič, Amalija'
'Čeh, Boris'
_publ_section_title
;
 μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1H-pyrazol-1-yl)acetato-κ³N²,O,N^2'^]chloridooxidomolybdenum(V)}
 monohydrate
;
_journal_coeditor_code           GK2307
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1648
_journal_page_last               m1649
_journal_paper_doi               10.1107/S1600536810045393
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo2 (C12 H15 N4 O2)2 Cl2 O3], H2 O'
_chemical_formula_moiety         'C24 H30 Cl2 Mo2 N8 O7, H2 O'
_chemical_formula_sum            'C24 H32 Cl2 Mo2 N8 O8'
_chemical_formula_weight         823.36
_chemical_name_systematic
;
μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1H-pyrazol-1-yl)acetato-\
κ³N²,O,N^2'^]chloridooxidomolybdenum(V)} monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.68690(10)
_cell_length_b                   20.6499(2)
_cell_length_c                   21.0082(2)
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     6371.43(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'XTAL3.6 (Hall et al., 1999)'
_computing_structure_refinement  'XTAL3.6 (Hall et al., 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91066
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .969
_refine_diff_density_min         -1.504
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.416
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
A REGINA (Wang et al., 1985) weighting scheme using the normal equation of
the second order was applied for
individual reflections so that w= A(0,0) + A(1,0)V(F) + A(0,1)V(S)
+ A(2,0)V(F)² + A(0,2)V(S)² + A(1,1)V(F)V(S), where V(F)=
Fobs/Fobs(max), Fobs(max)=  496.47 and V(S)=(sinθ/λ)/ ((sinθ/λ)(max)),
(sinθ/λ)(max)=.6495.
The parameters were:
A(0,0)  =         110.7607, A(1,0)  =         .7072179
A(0,1)  =        -502.5041, A(2,0)  =        -.0004053
A(1,1)  =        -1.637116, A(0,2)  =         576.1985
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .028
_reflns_number_gt                5534
_reflns_number_total             7300
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            gk2307.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_database_code               2228320
_cod_database_fobs_code          2228320
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,+y,1/2-z
1/2-x,1/2+y,+z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 .356763(18) .580454(15) .363344(13) .03224(16) Uani ? ? 1.00000 ? ?
Mo2 .127609(18) .634123(13) .418255(13) .03082(15) Uani ? ? 1.00000 ? ?
Cl1 .33672(7) .63258(6) .26439(5) .0575(6) Uani ? ? 1.00000 ? ?
Cl2 .13854(8) .72985(5) .35598(5) .0518(5) Uani ? ? 1.00000 ? ?
O1 .42851(19) .63004(14) .40162(14) .0469(14) Uani ? ? 1.00000 ? ?
O2 .05836(19) .58758(15) .37453(13) .0459(14) Uani ? ? 1.00000 ? ?
O3 .24283(17) .60782(13) .39192(12) .0376(12) Uani ? ? 1.00000 ? ?
O1a .29066(17) .49772(14) .32167(12) .0403(14) Uani ? ? 1.00000 ? ?
O1c .19247(17) .68744(13) .49357(13) .0389(13) Uani ? ? 1.00000 ? ?
O1w .1181(6) .7030(5) .7123(3) .120(5) Uani ? ? 1.00000 ? ?
O2a .2706(3) .3928(2) .3027(2) .072(2) Uani ? ? 1.00000 ? ?
O2c .2051(4) .7262(3) .5911(2) .102(3) Uani ? ? 1.00000 ? ?
N1a .4782(2) .45992(18) .32861(16) .0426(17) Uani ? ? 1.00000 ? ?
N1b .3950(2) .44470(16) .42532(16) .0381(15) Uani ? ? 1.00000 ? ?
N1c .0069(2) .67646(15) .53542(15) .0364(15) Uani ? ? 1.00000 ? ?
N1d .1010(2) .58456(17) .55781(15) .0363(15) Uani ? ? 1.00000 ? ?
N2a .4745(2) .52597(18) .32370(15) .0404(17) Uani ? ? 1.00000 ? ?
N2b .3723(2) .50768(15) .43911(14) .0348(14) Uani ? ? 1.00000 ? ?
N2c .0083(2) .67518(16) .47019(15) .0374(15) Uani ? ? 1.00000 ? ?
N2d .1203(2) .56463(15) .49686(15) .0343(14) Uani ? ? 1.00000 ? ?
C1 .4037(2) .4250(2) .35926(19) .0400(17) Uani ? ? 1.00000 ? ?
C2 .3131(3) .4384(2) .32399(19) .042(2) Uani ? ? 1.00000 ? ?
C3 .0850(2) .6528(2) .57055(17) .0363(17) Uani ? ? 1.00000 ? ?
C4 .1695(3) .6934(2) .5519(2) .043(2) Uani ? ? 1.00000 ? ?
C1a .5527(3) .5441(3) .2959(2) .050(2) Uani ? ? 1.00000 ? ?
C1b .3692(2) .5115(2) .50244(17) .0373(18) Uani ? ? 1.00000 ? ?
C1c -.0725(3) .69854(18) .4513(2) .042(2) Uani ? ? 1.00000 ? ?
C1d .1307(2) .50069(18) .5001(2) .0386(18) Uani ? ? 1.00000 ? ?
C2a .6050(3) .4893(3) .2824(2) .054(2) Uani ? ? 1.00000 ? ?
C2b .3862(3) .4508(2) .5289(2) .047(2) Uani ? ? 1.00000 ? ?
C2c -.1235(3) .7160(2) .5045(2) .046(2) Uani ? ? 1.00000 ? ?
C2d .1215(3) .4801(2) .5624(2) .049(2) Uani ? ? 1.00000 ? ?
C3a .5574(3) .4366(3) .30345(19) .051(2) Uani ? ? 1.00000 ? ?
C3b .4029(3) .4091(2) .4791(2) .043(2) Uani ? ? 1.00000 ? ?
C3c -.0725(3) .70158(18) .5574(2) .041(2) Uani ? ? 1.00000 ? ?
C3d .1028(3) .5335(2) .5988(2) .046(2) Uani ? ? 1.00000 ? ?
C4a .5761(3) .6135(3) .2839(3) .064(3) Uani ? ? 1.00000 ? ?
C4b .3479(3) .5733(2) .53618(17) .0436(19) Uani ? ? 1.00000 ? ?
C4c -.0982(3) .7015(2) .3832(2) .054(2) Uani ? ? 1.00000 ? ?
C4d .1487(3) .46071(19) .4415(2) .048(2) Uani ? ? 1.00000 ? ?
C5a .5788(4) .3660(3) .3004(3) .066(3) Uani ? ? 1.00000 ? ?
C5b .4230(4) .3388(2) .4802(3) .059(3) Uani ? ? 1.00000 ? ?
C5c -.0935(3) .7086(2) .6267(2) .056(2) Uani ? ? 1.00000 ? ?
C5d .0856(4) .5399(3) .6682(2) .066(3) Uani ? ? 1.00000 ? ?
H1 .41320 .37560 .36130 .05100 Uiso ? ? 1.00000 ? ?
H3 .07365 .65819 .61512 .04400 Uiso ? ? 1.00000 ? ?
H2a .66284 .48881 .26212 .06900 Uiso ? ? 1.00000 ? ?
H2b .37560 .44131 .57470 .06000 Uiso ? ? 1.00000 ? ?
H2c -.18830 .72980 .50800 .05800 Uiso ? ? 1.00000 ? ?
H2d .12743 .43666 .57739 .04800 Uiso ? ? 1.00000 ? ?
H41a .52780 .63990 .29460 .09700 Uiso ? ? 1.00000 ? ?
H41b .40378 .59663 .54040 .03500 Uiso ? ? 1.00000 ? ?
H41c -.16109 .69029 .37845 .08300 Uiso ? ? 1.00000 ? ?
H41d .09551 .46090 .41535 .07400 Uiso ? ? 1.00000 ? ?
H42a .62821 .62497 .30871 .09700 Uiso ? ? 1.00000 ? ?
H42b .30666 .60026 .51266 .03500 Uiso ? ? 1.00000 ? ?
H42c -.08793 .74444 .36759 .08300 Uiso ? ? 1.00000 ? ?
H42d .19870 .47863 .41782 .07400 Uiso ? ? 1.00000 ? ?
H43a .58964 .61895 .23938 .09700 Uiso ? ? 1.00000 ? ?
H43b .32447 .56634 .57824 .03500 Uiso ? ? 1.00000 ? ?
H43c -.06118 .67138 .35975 .08300 Uiso ? ? 1.00000 ? ?
H43d .16272 .41687 .45318 .07400 Uiso ? ? 1.00000 ? ?
H51a .61091 .35634 .26196 .10200 Uiso ? ? 1.00000 ? ?
H51b .47000 .33311 .45370 .09200 Uiso ? ? 1.00000 ? ?
H51c -.15547 .72295 .63045 .08700 Uiso ? ? 1.00000 ? ?
H51d .02901 .56177 .67437 .08600 Uiso ? ? 1.00000 ? ?
H52a .61542 .35504 .33685 .10200 Uiso ? ? 1.00000 ? ?
H52b .43847 .32526 .52219 .09200 Uiso ? ? 1.00000 ? ?
H52c -.08809 .66839 .64895 .08700 Uiso ? ? 1.00000 ? ?
H52d .08187 .49797 .68766 .08600 Uiso ? ? 1.00000 ? ?
H53a .52271 .34224 .30207 .10200 Uiso ? ? 1.00000 ? ?
H53b .37110 .31483 .46523 .09200 Uiso ? ? 1.00000 ? ?
H53c -.05527 .74058 .64650 .08700 Uiso ? ? 1.00000 ? ?
H53d .13301 .56460 .68810 .08600 Uiso ? ? 1.00000 ? ?
H1w .17930 .69550 .69110 .13000 Uiso ? ? 1.00000 ? ?
H2w .14750 .72429 .75000 .13000 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Mo ? -1.825 .688 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
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
Cl1 Mo1 O1 . . . 102.86(10) n
Cl1 Mo1 O1a . . . 86.99(8) n
Cl1 Mo1 O3 . . . 91.92(8) n
Cl1 Mo1 N2a . . . 89.88(9) n
Cl1 Mo1 N2b . . . 164.08(9) n
O1 Mo1 O1a . . . 164.75(12) n
O1 Mo1 O3 . . . 102.98(13) n
O1 Mo1 N2a . . . 89.99(13) n
O1 Mo1 N2b . . . 90.29(13) n
O1a Mo1 O3 . . . 88.09(11) n
O1a Mo1 N2a . . . 78.28(11) n
O1a Mo1 N2b . . . 78.40(11) n
O3 Mo1 N2a . . . 166.14(12) n
O3 Mo1 N2b . . . 93.85(11) no
N2a Mo1 N2b . . . 81.07(12) no
Cl2 Mo2 O1c . . . 87.09(8) no
Cl2 Mo2 O2 . . . 102.51(10) no
Cl2 Mo2 O3 . . . 91.01(9) no
Cl2 Mo2 N2c . . . 90.35(9) no
Cl2 Mo2 N2d . . . 164.48(9) no
O1c Mo2 O2 . . . 165.25(12) no
O1c Mo2 O3 . . . 88.02(10) no
O1c Mo2 N2c . . . 78.09(10) no
O1c Mo2 N2d . . . 78.60(11) no
O2 Mo2 O3 . . . 102.81(13) no
O2 Mo2 N2c . . . 90.54(13) no
O2 Mo2 N2d . . . 90.45(13) no
O3 Mo2 N2c . . . 165.95(11) no
O3 Mo2 N2d . . . 94.44(11) no
N2c Mo2 N2d . . . 80.90(11) no
Mo1 O1a C2 . . . 129.3(3) no
Mo2 O1c C4 . . . 129.7(3) no
Mo1 O3 Mo2 . . . 178.31(16) no
H1w O1w H2w . . . 91.84 no
N2a N1a C3a . . . 110.9(4) no
C1 N1a C3a . . . 129.4(4) no
N2a N1a C1 . . . 119.7(3) no
N2b N1b C3b . . . 111.1(3) no
C1 N1b C3b . . . 129.7(3) no
N2b N1b C1 . . . 119.2(3) no
N2c N1c C3 . . . 119.4(3) no
C3 N1c C3c . . . 129.5(3) no
N2c N1c C3c . . . 111.1(3) no
N2d N1d C3 . . . 119.7(3) no
C3 N1d C3d . . . 129.6(3) no
N2d N1d C3d . . . 110.7(3) no
Mo1 N2a N1a . . . 120.4(2) no
Mo1 N2a C1a . . . 133.4(3) no
N1a N2a C1a . . . 106.1(4) no
Mo1 N2b N1b . . . 121.3(2) no
Mo1 N2b C1b . . . 132.7(3) no
N1b N2b C1b . . . 106.0(3) no
Mo2 N2c C1c . . . 133.4(3) no
N1c N2c C1c . . . 106.0(3) no
Mo2 N2c N1c . . . 120.5(2) no
Mo2 N2d N1d . . . 121.1(2) no
N1d N2d C1d . . . 105.9(3) no
Mo2 N2d C1d . . . 133.1(3) no
N1a C1 N1b . . . 110.4(3) no
N1b C1 C2 . . . 109.4(3) no
N1a C1 C2 . . . 110.2(3) no
N2a C1a C2a . . . 109.5(5) no
N2a C1a C4a . . . 122.5(5) no
C2a C1a C4a . . . 128.0(4) no
N2b C1b C2b . . . 109.8(3) no
N2b C1b C4b . . . 122.1(3) no
C2b C1b C4b . . . 128.1(3) no
N2c C1c C4c . . . 121.8(4) no
C2c C1c C4c . . . 128.9(4) no
N2c C1c C2c . . . 109.4(4) no
N2d C1d C2d . . . 110.0(4) no
N2d C1d C4d . . . 121.5(4) no
C2d C1d C4d . . . 128.5(4) no
O1a C2 O2a . . . 126.9(4) no
O1a C2 C1 . . . 114.5(3) no
O2a C2 C1 . . . 118.6(4) no
C1a C2a C3a . . . 107.3(4) no
C1b C2b C3b . . . 106.9(4) no
C1c C2c C3c . . . 107.5(4) no
C1d C2d C3d . . . 107.5(4) no
N1c C3 N1d . . . 111.2(3) no
N1c C3 C4 . . . 108.9(3) no
N1d C3 C4 . . . 110.4(3) no
N1a C3a C5a . . . 122.7(5) no
C2a C3a C5a . . . 131.0(5) no
N1a C3a C2a . . . 106.3(5) no
N1b C3b C2b . . . 106.2(4) no
C2b C3b C5b . . . 129.5(4) no
N1b C3b C5b . . . 124.2(4) no
N1c C3c C2c . . . 106.0(4) no
C2c C3c C5c . . . 130.9(4) no
N1c C3c C5c . . . 123.1(4) no
N1d C3d C2d . . . 105.9(4) no
N1d C3d C5d . . . 123.3(4) no
C2d C3d C5d . . . 130.8(4) no
O1c C4 O2c . . . 127.2(5) no
O1c C4 C3 . . . 113.7(3) no
O2c C4 C3 . . . 119.1(4) no
N1b C1 H1 . . . 104.45 no
C2 C1 H1 . . . 108.26 no
N1a C1 H1 . . . 113.94 no
C3a C2a H2a . . . 126.42 no
C1a C2a H2a . . . 126.24 no
C1b C2b H2b . . . 122.36 no
C3b C2b H2b . . . 129.79 no
C1c C2c H2c . . . 130.32 no
C3c C2c H2c . . . 121.57 no
C3d C2d H2d . . . 126.20 no
C1d C2d H2d . . . 126.32 no
N1c C3 H3 . . . 108.73 no
N1d C3 H3 . . . 108.72 no
C4 C3 H3 . . . 108.91 no
C1a C4a H41a . . . 110.40 no
C1a C4a H42a . . . 109.25 no
H41a C4a H42a . . . 109.66 no
H41a C4a H43a . . . 109.05 no
H42a C4a H43a . . . 109.60 no
C1a C4a H43a . . . 108.86 no
C1b C4b H41b . . . 107.16 no
C1b C4b H43b . . . 112.61 no
H41b C4b H42b . . . 107.30 no
C1b C4b H42b . . . 112.56 no
H42b C4b H43b . . . 109.56 no
H41b C4b H43b . . . 107.35 no
C1c C4c H41c . . . 109.67 no
C1c C4c H42c . . . 109.21 no
H41c C4c H42c . . . 109.89 no
H41c C4c H43c . . . 109.61 no
C1c C4c H43c . . . 108.91 no
H42c C4c H43c . . . 109.54 no
C1d C4d H42d . . . 110.26 no
C1d C4d H43d . . . 110.22 no
H41d C4d H42d . . . 109.01 no
H41d C4d H43d . . . 109.04 no
H42d C4d H43d . . . 109.35 no
C1d C4d H41d . . . 108.93 no
C3a C5a H51a . . . 110.11 no
C3a C5a H52a . . . 108.24 no
H51a C5a H52a . . . 110.31 no
H51a C5a H53a . . . 110.34 no
H52a C5a H53a . . . 109.29 no
C3a C5a H53a . . . 108.49 no
C3b C5b H52b . . . 110.45 no
C3b C5b H53b . . . 109.95 no
C3b C5b H51b . . . 105.83 no
H51b C5b H53b . . . 109.91 no
H52b C5b H53b . . . 109.92 no
H51b C5b H52b . . . 110.71 no
C3c C5c H51c . . . 107.77 no
C3c C5c H52c . . . 112.00 no
H51c C5c H52c . . . 107.85 no
H51c C5c H53c . . . 107.82 no
C3c C5c H53c . . . 111.55 no
H52c C5c H53c . . . 109.66 no
C3d C5d H52d . . . 110.35 no
C3d C5d H53d . . . 110.59 no
C3d C5d H51d . . . 108.87 no
H51d C5d H53d . . . 108.74 no
H52d C5d H53d . . . 109.62 no
H51d C5d H52d . . . 108.63 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 Cl1 . . 2.3594(11) yes
Mo1 O1 . . 1.675(3) yes
Mo1 O1a . . 2.151(3) yes
Mo1 O3 . . 1.865(3) yes
Mo1 N2a . . 2.225(3) yes
Mo1 N2b . . 2.201(3) yes
Mo2 Cl2 . . 2.3759(11) yes
Mo2 O1c . . 2.150(3) yes
Mo2 O2 . . 1.674(3) yes
Mo2 O3 . . 1.861(3) yes
Mo2 N2c . . 2.232(3) yes
Mo2 N2d . . 2.190(3) yes
O1a C2 . . 1.270(5) n
O1c C4 . . 1.277(5) n
O2a C2 . . 1.215(6) no
O2c C4 . . 1.188(7) no
O1w H1w . . 1.0150 no
O1w H2w . . 1.0035 no
N1a N2a . . 1.369(5) no
N1a C3a . . 1.365(6) no
N1a C1 . . 1.460(5) no
N1b C3b . . 1.353(5) no
N1b N2b . . 1.374(5) no
N1b C1 . . 1.452(5) no
N1c C3 . . 1.449(4) no
N1c N2c . . 1.371(4) no
N1c C3c . . 1.357(5) no
N1d C3 . . 1.454(5) no
N1d N2d . . 1.375(4) no
N1d C3d . . 1.362(5) no
N2a C1a . . 1.342(5) no
N2b C1b . . 1.334(5) no
N2c C1c . . 1.341(5) no
N2d C1d . . 1.331(5) no
C1 C2 . . 1.548(5) no
C1a C2a . . 1.397(8) no
C1a C4a . . 1.495(9) no
C1b C2b . . 1.394(6) no
C1b C4b . . 1.493(6) no
C1c C4c . . 1.481(6) no
C1c C2c . . 1.393(6) no
C1d C2d . . 1.383(6) no
C1d C4d . . 1.506(6) no
C2a C3a . . 1.367(8) no
C2b C3b . . 1.377(6) no
C2c C3c . . 1.373(6) no
C2d C3d . . 1.370(6) no
C3 C4 . . 1.548(5) no
C3a C5a . . 1.493(9) no
C3b C5b . . 1.482(6) no
C3c C5c . . 1.495(6) no
C3d C5d . . 1.486(6) no
C1 H1 . . 1.0305 no
C2a H2a . . 0.9504 no
C2b H2b . . 0.9942 no
C2c H2c . . 0.9962 no
C2d H2d . . 0.9547 no
C3 H3 . . 0.9575 no
C4a H42a . . 0.9558 no
C4a H41a . . 0.9225 no
C4a H43a . . 0.9628 no
C4b H42b . . 0.9597 no
C4b H43b . . 0.9591 no
C4b H41b . . 0.9558 no
C4c H43c . . 0.9619 no
C4c H41c . . 0.9574 no
C4c H42c . . 0.9574 no
C4d H43d . . 0.9603 no
C4d H42d . . 0.9611 no
C4d H41d . . 0.9550 no
C5a H52a . . 0.9627 no
C5a H51a . . 0.9562 no
C5a H53a . . 0.9595 no
C5b H52b . . 0.9529 no
C5b H51b . . 0.8946 no
C5b H53b . . 0.9617 no
C5c H52c . . 0.9562 no
C5c H53c . . 0.9615 no
C5c H51c . . 0.9604 no
C5d H53d . . 0.9590 no
C5d H51d . . 0.9547 no
C5d H52d . . 0.9591 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
O1w H1w O2c . 1.02 2.23 2.889(8) 121 y
O1w H2w Cl2 8_565 1.00 2.42 3.335(7) 151 y
