#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010246.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_7010246
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 An investigation of 1,4,7-tri(4-alkynyl)-1,4,7-triazacyclononanes:
 ligand synthesis and metal co-ordination chemistry †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4607
_journal_paper_doi               10.1039/b007324p
_journal_year                    2000
_chemical_formula_sum            'C45 H51 Mo N3 O4'
_chemical_formula_weight         793.86
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   25.283(5)
_cell_length_b                   14.986(3)
_cell_length_c                   21.337(4)
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     8084(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .05
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46794
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .37
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Sheldrick, 1996
;
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.099
_refine_diff_density_min         -.705
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.02(5)
_refine_ls_goodness_of_fit_all   1.485
_refine_ls_goodness_of_fit_ref   1.548
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .05
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_ref         .045
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         10.646
_reflns_Friedel_coverage         .968
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5249
_reflns_number_total             5249
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b007324p.txt
_cod_data_source_block           dbmol
_cod_original_sg_symbol_Hall     i_2_-2c
_cod_original_sg_symbol_H-M      I_b_a_2
_cod_original_formula_sum        'C45 H51 Mo1 N3 O4'
_cod_database_code               7010246
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,+z
-x,+y,1/2+z
+x,-y,1/2+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,+z
1/2+x,1/2-y,+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
Mo .747549(13) -.020570(19) .00000 .02169(14) Uani ? ? 1.00000 ? ?
N1 .79254(19) -.1351(3) -.0526(2) .027(2) Uani ? ? 1.00000 ? ?
C11 .8366(2) -.1061(4) -.0936(3) .030(3) Uani ? ? 1.00000 ? ?
C12 .8849(2) -.0705(4) -.0586(3) .038(3) Uani ? ? 1.00000 ? ?
C13 .9283(2) -.0418(5) -.1049(4) .051(4) Uani ? ? 1.00000 ? ?
C14 .9161(2) .0407(5) -.1394(3) .045(4) Uani ? ? 1.00000 ? ?
C15 .9068(3) .1084(5) -.1670(3) .047(4) Uani ? ? 1.00000 ? ?
C151 .8955(3) .1876(5) -.2024(4) .041(4) Uani ? ? 1.00000 ? ?
C152 .8443(4) .2118(6) -.2181(4) .044(4) Uani ? ? 1.00000 ? ?
C153 .8351(4) .2854(6) -.2559(4) .050(5) Uani ? ? 1.00000 ? ?
C154 .8765(4) .3356(7) -.2773(4) .057(6) Uani ? ? 1.00000 ? ?
C155 .9272(3) .3153(6) -.2608(4) .056(5) Uani ? ? 1.00000 ? ?
C156 .9370(3) .2415(5) -.2240(4) .049(4) Uani ? ? 1.00000 ? ?
C2 .8113(2) -.2056(3) -.0079(3) .030(3) Uani ? ? 1.00000 ? ?
C3 .8134(2) -.1704(4) .0586(3) .032(3) Uani ? ? 1.00000 ? ?
N4 .76193(18) -.1279(3) .0781(2) .027(2) Uani ? ? 1.00000 ? ?
C41 .7710(2) -.0905(4) .1425(2) .031(3) Uani ? ? 1.00000 ? ?
C42 .7229(2) -.0466(4) .1715(3) .036(3) Uani ? ? 1.00000 ? ?
C43 .7368(3) -.0088(5) .2372(2) .040(4) Uani ? ? 1.00000 ? ?
C44 .7753(3) .0646(4) .2339(3) .038(3) Uani ? ? 1.00000 ? ?
C45 .8056(3) .1250(4) .2308(3) .040(3) Uani ? ? 1.00000 ? ?
C451 .8419(3) .1985(6) .2306(4) .038(4) Uani ? ? 1.00000 ? ?
C452 .8344(4) .2707(5) .2706(4) .041(4) Uani ? ? 1.00000 ? ?
C453 .8706(4) .3399(6) .2742(4) .044(4) Uani ? ? 1.00000 ? ?
C454 .9145(3) .3398(6) .2366(4) .058(5) Uani ? ? 1.00000 ? ?
C455 .9215(4) .2732(8) .1933(5) .091(7) Uani ? ? 1.00000 ? ?
C456 .8857(4) .2039(7) .1903(5) .080(7) Uani ? ? 1.00000 ? ?
C5 .7190(3) -.1967(4) .0795(3) .030(3) Uani ? ? 1.00000 ? ?
C6 .6700(2) -.1642(4) .0465(3) .030(3) Uani ? ? 1.00000 ? ?
N7 .68099(17) -.1283(3) -.0184(2) .026(2) Uani ? ? 1.00000 ? ?
C71 .6303(2) -.0913(4) -.0424(3) .033(3) Uani ? ? 1.00000 ? ?
C72 .6309(2) -.0544(4) -.1088(3) .035(3) Uani ? ? 1.00000 ? ?
C73 .5768(2) -.0184(5) -.1263(3) .041(3) Uani ? ? 1.00000 ? ?
C74 .5620(2) .0612(4) -.0906(3) .042(3) Uani ? ? 1.00000 ? ?
C75 .5491(2) .1250(5) -.0611(3) .044(4) Uani ? ? 1.00000 ? ?
C751 .5305(3) .2004(5) -.0238(4) .047(4) Uani ? ? 1.00000 ? ?
C752 .5518(3) .2192(5) .0359(4) .049(4) Uani ? ? 1.00000 ? ?
C753 .5313(3) .2878(5) .0709(4) .061(5) Uani ? ? 1.00000 ? ?
C754 .4910(4) .3395(6) .0482(5) .074(6) Uani ? ? 1.00000 ? ?
C755 .4698(3) .3238(5) -.0100(5) .064(5) Uani ? ? 1.00000 ? ?
C756 .4895(3) .2544(5) -.0464(4) .056(4) Uani ? ? 1.00000 ? ?
C8 .7012(3) -.2009(4) -.0600(3) .030(3) Uani ? ? 1.00000 ? ?
C9 .7505(2) -.1724(4) -.0949(2) .027(2) Uani ? ? 1.00000 ? ?
C01 .6993(2) .0612(3) .0395(2) .027(3) Uani ? ? 1.00000 ? ?
O01 .66872(16) .1107(2) .06264(18) .036(2) Uani ? ? 1.00000 ? ?
C02 .7438(2) .0573(3) -.0724(2) .028(2) Uani ? ? 1.00000 ? ?
O02 .74312(17) .1059(2) -.11507(17) .037(2) Uani ? ? 1.00000 ? ?
C03 .8034(2) .0577(3) .0281(2) .028(3) Uani ? ? 1.00000 ? ?
O03 .83631(17) .1074(3) .0458(2) .044(2) Uani ? ? 1.00000 ? ?
O10 .50000 .00000 .1857(3) .058(4) Uani ? ? 1.00000 ? ?
C10 .50000 .00000 .1293(5) .043(5) Uani ? ? 1.00000 ? ?
C101 .5479(3) -.0272(6) .0928(4) .065(5) Uani ? ? 1.00000 ? ?
O20 .9999(6) -.0814(11) .1837(12) .131(14) Uani ? ? .50000 ? ?
C20 .9693(7) -.0212(11) .1932(9) .069(10) Uani ? ? .50000 ? ?
C201 .9149(6) -.0299(10) .1769(9) .064(10) Uani ? ? .50000 ? ?
C202 .9854(9) .0556(13) .2328(10) .078(13) Uani ? ? .50000 ? ?
H11a .84719 -.15460 -.11912 .03800 Uiso ? ? 1.00000 ? ?
H11b .82406 -.05873 -.12002 .03800 Uiso ? ? 1.00000 ? ?
H12a .87566 -.02159 -.03360 .04900 Uiso ? ? 1.00000 ? ?
H12b .89874 -.11750 -.03257 .04900 Uiso ? ? 1.00000 ? ?
H13a .96119 -.03329 -.08340 .06300 Uiso ? ? 1.00000 ? ?
H13b .93402 -.08891 -.13559 .06300 Uiso ? ? 1.00000 ? ?
H152 .81567 .17800 -.20264 .05900 Uiso ? ? 1.00000 ? ?
H153 .79896 .30130 -.26734 .06900 Uiso ? ? 1.00000 ? ?
H154 .87062 .38843 -.30441 .07600 Uiso ? ? 1.00000 ? ?
H155 .95663 .35015 -.27663 .07400 Uiso ? ? 1.00000 ? ?
H156 .97278 .22721 -.21215 .06400 Uiso ? ? 1.00000 ? ?
H2a .78797 -.25564 -.00992 .03900 Uiso ? ? 1.00000 ? ?
H2b .84605 -.22575 -.02041 .03900 Uiso ? ? 1.00000 ? ?
H3a .82149 -.21779 .08664 .04300 Uiso ? ? 1.00000 ? ?
H3b .84091 -.12645 .06133 .04300 Uiso ? ? 1.00000 ? ?
H41a .78264 -.13746 .16900 .04200 Uiso ? ? 1.00000 ? ?
H41b .79887 -.04694 .13944 .04200 Uiso ? ? 1.00000 ? ?
H42a .71076 .00178 .14515 .04800 Uiso ? ? 1.00000 ? ?
H42b .69456 -.08872 .17477 .04800 Uiso ? ? 1.00000 ? ?
H43a .70389 .01415 .25598 .05700 Uiso ? ? 1.00000 ? ?
H43b .74884 -.05566 .26270 .05700 Uiso ? ? 1.00000 ? ?
H452 .80346 .27291 .29485 .05000 Uiso ? ? 1.00000 ? ?
H453 .86576 .38733 .30205 .05500 Uiso ? ? 1.00000 ? ?
H454 .94091 .38624 .24098 .07500 Uiso ? ? 1.00000 ? ?
H455 .95188 .27565 .16442 .10900 Uiso ? ? 1.00000 ? ?
H456 .89295 .15413 .16197 .09800 Uiso ? ? 1.00000 ? ?
H5a .73028 -.24957 .05796 .03700 Uiso ? ? 1.00000 ? ?
H5b .70974 -.21045 .12072 .03700 Uiso ? ? 1.00000 ? ?
H6a .64532 -.21234 .04222 .04200 Uiso ? ? 1.00000 ? ?
H6b .65417 -.11817 .07054 .04200 Uiso ? ? 1.00000 ? ?
H71a .60445 -.13811 -.04088 .04400 Uiso ? ? 1.00000 ? ?
H71b .61936 -.04456 -.01525 .04400 Uiso ? ? 1.00000 ? ?
H72a .65663 -.00853 -.11204 .04600 Uiso ? ? 1.00000 ? ?
H72b .64026 -.10146 -.13754 .04600 Uiso ? ? 1.00000 ? ?
H73a .57678 -.00286 -.17021 .04800 Uiso ? ? 1.00000 ? ?
H73b .55084 -.06283 -.11954 .04800 Uiso ? ? 1.00000 ? ?
H752 .58038 .18387 .05097 .06300 Uiso ? ? 1.00000 ? ?
H753 .54533 .29944 .11129 .07600 Uiso ? ? 1.00000 ? ?
H754 .47827 .38737 .07428 .09600 Uiso ? ? 1.00000 ? ?
H755 .44162 .35977 -.02522 .08200 Uiso ? ? 1.00000 ? ?
H756 .47546 .24391 -.08828 .07300 Uiso ? ? 1.00000 ? ?
H8a .70905 -.25236 -.03480 .04000 Uiso ? ? 1.00000 ? ?
H8b .67406 -.21786 -.08939 .04000 Uiso ? ? 1.00000 ? ?
H9a .74059 -.12880 -.12535 .03800 Uiso ? ? 1.00000 ? ?
H9b .76443 -.22342 -.11687 .03800 Uiso ? ? 1.00000 ? ?
H101a .55675 .01342 .05780 .10300 Uiso ? ? 1.00000 ? ?
H101b .54742 -.08579 .07535 .10300 Uiso ? ? 1.00000 ? ?
H101c .57864 -.02065 .11716 .10300 Uiso ? ? 1.00000 ? ?
H201a .90269 -.08815 .18315 .10000 Uiso ? ? .50000 ? ?
H201b .89420 .01178 .19926 .10000 Uiso ? ? .50000 ? ?
H201c .90928 -.01520 .13237 .10000 Uiso ? ? .50000 ? ?
H202a .96193 .10367 .23057 .11200 Uiso ? ? .50000 ? ?
H202b 1.02108 .07921 .22173 .11200 Uiso ? ? .50000 ? ?
H202c .98826 .03318 .27520 .11200 Uiso ? ? .50000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 360 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 408 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Mo ? 0 8 -1.825 .688 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 24 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 32 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
N1 Mo N4 . . . 76.26(15) ?
N1 Mo N7 . . . 76.49(15) ?
N1 Mo C01 . . . 169.6(2) ?
N1 Mo C02 . . . 94.74(18) ?
N1 Mo C03 . . . 103.8(2) ?
N4 Mo N7 . . . 76.11(15) ?
N4 Mo C01 . . . 102.97(19) ?
N4 Mo C02 . . . 170.75(19) ?
N4 Mo C03 . . . 94.7(2) ?
N7 Mo C01 . . . 93.18(18) ?
N7 Mo C02 . . . 104.12(18) ?
N7 Mo C03 . . . 170.57(19) ?
C01 Mo C02 . . . 86.3(2) ?
C01 Mo C03 . . . 86.6(2) ?
C02 Mo C03 . . . 85.3(2) ?
Mo N1 C11 . . . 115.7(3) ?
Mo N1 C2 . . . 111.4(3) ?
Mo N1 C9 . . . 102.5(3) ?
C11 N1 C2 . . . 110.1(4) ?
C11 N1 C9 . . . 106.6(4) ?
C2 N1 C9 . . . 110.1(4) ?
N1 C11 C12 . . . 114.4(5) ?
N1 C11 H11a . . . 109.2(5) ?
N1 C11 H11b . . . 108.3(5) ?
C12 C11 H11a . . . 108.9(5) ?
C12 C11 H11b . . . 106.9(5) ?
H11a C11 H11b . . . 108.9(5) ?
C11 C12 C13 . . . 110.8(5) ?
C11 C12 H12a . . . 110.7(5) ?
C11 C12 H12b . . . 108.4(5) ?
C13 C12 H12a . . . 109.0(5) ?
C13 C12 H12b . . . 108.3(5) ?
H12a C12 H12b . . . 109.6(6) ?
C12 C13 C14 . . . 113.9(5) ?
C12 C13 H13a . . . 110.5(7) ?
C12 C13 H13b . . . 109.6(6) ?
C14 C13 H13a . . . 108.1(6) ?
C14 C13 H13b . . . 107.7(7) ?
H13a C13 H13b . . . 106.9(6) ?
C13 C14 C15 . . . 179.0(7) ?
C14 C15 C151 . . . 177.8(8) ?
C15 C151 C152 . . . 122.0(7) ?
C15 C151 C156 . . . 120.0(7) ?
C152 C151 C156 . . . 117.9(7) ?
C151 C152 C153 . . . 120.4(8) ?
C151 C152 H152 . . . 119.4(8) ?
C153 C152 H152 . . . 120.2(9) ?
C152 C153 C154 . . . 120.3(9) ?
C152 C153 H153 . . . 119.8(9) ?
C154 C153 H153 . . . 119.9(9) ?
C153 C154 C155 . . . 120.7(9) ?
C153 C154 H154 . . . 121.3(10) ?
C155 C154 H154 . . . 118.0(10) ?
C154 C155 C156 . . . 119.7(8) ?
C154 C155 H155 . . . 120.8(9) ?
C156 C155 H155 . . . 119.4(8) ?
C151 C156 C155 . . . 121.0(7) ?
C151 C156 H156 . . . 119.2(7) ?
C155 C156 H156 . . . 119.8(7) ?
N1 C2 C3 . . . 111.1(4) ?
N1 C2 H2a . . . 109.3(5) ?
N1 C2 H2b . . . 109.4(5) ?
C3 C2 H2a . . . 109.8(6) ?
C3 C2 H2b . . . 109.5(5) ?
H2a C2 H2b . . . 107.7(5) ?
C2 C3 N4 . . . 112.0(5) ?
C2 C3 H3a . . . 109.7(5) ?
C2 C3 H3b . . . 108.8(5) ?
N4 C3 H3a . . . 109.1(5) ?
N4 C3 H3b . . . 108.6(5) ?
H3a C3 H3b . . . 108.6(6) ?
Mo N4 C3 . . . 103.2(3) ?
Mo N4 C41 . . . 114.7(3) ?
Mo N4 C5 . . . 112.0(3) ?
C3 N4 C41 . . . 106.2(4) ?
C3 N4 C5 . . . 109.9(4) ?
C41 N4 C5 . . . 110.4(4) ?
N4 C41 C42 . . . 114.5(5) ?
N4 C41 H41a . . . 108.4(5) ?
N4 C41 H41b . . . 107.6(5) ?
C42 C41 H41a . . . 109.1(5) ?
C42 C41 H41b . . . 108.7(5) ?
H41a C41 H41b . . . 108.4(5) ?
C41 C42 C43 . . . 110.3(5) ?
C41 C42 H42a . . . 110.1(5) ?
C41 C42 H42b . . . 110.2(5) ?
C43 C42 H42a . . . 108.8(5) ?
C43 C42 H42b . . . 110.2(5) ?
H42a C42 H42b . . . 107.3(6) ?
C42 C43 C44 . . . 112.4(5) ?
C42 C43 H43a . . . 107.7(5) ?
C42 C43 H43b . . . 108.9(6) ?
C44 C43 H43a . . . 108.5(6) ?
C44 C43 H43b . . . 111.9(6) ?
H43a C43 H43b . . . 107.3(5) ?
C43 C44 C45 . . . 178.7(6) ?
C44 C45 C451 . . . 176.9(7) ?
C45 C451 C452 . . . 120.6(7) ?
C45 C451 C456 . . . 123.4(8) ?
C452 C451 C456 . . . 116.0(8) ?
C451 C452 C453 . . . 121.8(8) ?
C451 C452 H452 . . . 118.6(8) ?
C453 C452 H452 . . . 119.6(8) ?
C452 C453 C454 . . . 120.1(8) ?
C452 C453 H453 . . . 121.2(9) ?
C454 C453 H453 . . . 118.7(9) ?
C453 C454 C455 . . . 120.0(8) ?
C453 C454 H454 . . . 120.1(8) ?
C455 C454 H454 . . . 119.9(8) ?
C454 C455 C456 . . . 119.7(9) ?
C454 C455 H455 . . . 119.7(10) ?
C456 C455 H455 . . . 120.7(11) ?
C451 C456 C455 . . . 122.1(10) ?
C451 C456 H456 . . . 118.8(10) ?
C455 C456 H456 . . . 118.8(10) ?
N4 C5 C6 . . . 111.4(4) ?
N4 C5 H5a . . . 110.2(5) ?
N4 C5 H5b . . . 110.7(5) ?
C6 C5 H5a . . . 106.8(5) ?
C6 C5 H5b . . . 107.7(6) ?
H5a C5 H5b . . . 110.1(6) ?
C5 C6 N7 . . . 113.1(5) ?
C5 C6 H6a . . . 109.7(5) ?
C5 C6 H6b . . . 109.3(5) ?
N7 C6 H6a . . . 107.5(5) ?
N7 C6 H6b . . . 108.3(5) ?
H6a C6 H6b . . . 108.9(6) ?
Mo N7 C6 . . . 102.8(3) ?
Mo N7 C71 . . . 114.6(3) ?
Mo N7 C8 . . . 110.6(3) ?
C6 N7 C71 . . . 106.8(4) ?
C6 N7 C8 . . . 110.4(4) ?
C71 N7 C8 . . . 111.2(4) ?
N7 C71 C72 . . . 116.5(4) ?
N7 C71 H71a . . . 107.7(5) ?
N7 C71 H71b . . . 108.4(5) ?
C72 C71 H71a . . . 107.7(5) ?
C72 C71 H71b . . . 107.6(5) ?
H71a C71 H71b . . . 108.8(5) ?
C71 C72 C73 . . . 110.5(5) ?
C71 C72 H72a . . . 109.8(5) ?
C71 C72 H72b . . . 109.2(5) ?
C73 C72 H72a . . . 110.0(5) ?
C73 C72 H72b . . . 109.0(5) ?
H72a C72 H72b . . . 108.3(5) ?
C72 C73 C74 . . . 113.1(5) ?
C72 C73 H73a . . . 109.1(5) ?
C72 C73 H73b . . . 109.7(6) ?
C74 C73 H73a . . . 108.0(6) ?
C74 C73 H73b . . . 108.4(5) ?
H73a C73 H73b . . . 108.5(6) ?
C73 C74 C75 . . . 178.8(7) ?
C74 C75 C751 . . . 176.5(7) ?
C75 C751 C752 . . . 121.5(6) ?
C75 C751 C756 . . . 119.9(7) ?
C752 C751 C756 . . . 118.5(7) ?
C751 C752 C753 . . . 119.8(7) ?
C751 C752 H752 . . . 118.9(7) ?
C753 C752 H752 . . . 121.3(8) ?
C752 C753 C754 . . . 120.9(8) ?
C752 C753 H753 . . . 119.4(8) ?
C754 C753 H753 . . . 119.7(8) ?
C753 C754 C755 . . . 120.9(8) ?
C753 C754 H754 . . . 117.8(9) ?
C755 C754 H754 . . . 121.3(9) ?
C754 C755 C756 . . . 119.7(7) ?
C754 C755 H755 . . . 120.3(9) ?
C756 C755 H755 . . . 120.1(10) ?
C751 C756 C755 . . . 120.3(8) ?
C751 C756 H756 . . . 119.4(7) ?
C755 C756 H756 . . . 120.3(7) ?
N7 C8 C9 . . . 111.6(5) ?
N7 C8 H8a . . . 108.8(5) ?
N7 C8 H8b . . . 109.6(5) ?
C9 C8 H8a . . . 109.4(6) ?
C9 C8 H8b . . . 109.9(5) ?
H8a C8 H8b . . . 107.4(6) ?
N1 C9 C8 . . . 113.0(4) ?
N1 C9 H9a . . . 109.8(5) ?
N1 C9 H9b . . . 109.1(5) ?
C8 C9 H9a . . . 108.2(5) ?
C8 C9 H9b . . . 108.5(5) ?
H9a C9 H9b . . . 108.0(5) ?
Mo C01 O01 . . . 178.4(5) ?
Mo C02 O02 . . . 177.5(4) ?
Mo C03 O03 . . . 177.9(5) ?
O10 C10 C101 . . . 121.3(5) ?
O10 C10 C101 . . '2 655' 121.3(5) ?
C101 C10 C101 . . '2 655' 117.3(8) ?
C10 C101 H101a . . . 114.0(7) ?
C10 C101 H101b . . . 116.3(7) ?
C10 C101 H101c . . . 110.7(8) ?
H101a C101 H101b . . . 106.0(8) ?
H101a C101 H101c . . . 99.6(8) ?
H101b C101 H101c . . . 108.9(8) ?
C20 O20 C20 . . '2 755' 66.8(13) ?
C20 O20 C202 . . '2 755' 78.9(18) ?
C20 O20 H202a . . '2 755' 119(2) ?
C20 O20 H202b . . '2 755' 58.9(13) ?
C20 O20 C202 '2 755' . '2 755' 57.6(14) ?
C20 O20 H202a '2 755' . '2 755' 79.7(10) ?
C20 O20 H202b '2 755' . '2 755' 96.8(15) ?
C202 O20 H202a '2 755' . '2 755' 40.6(12) ?
C202 O20 H202b '2 755' . '2 755' 54.3(16) ?
H202a O20 H202b '2 755' . '2 755' 78.0(15) ?
O20 C20 C201 . . . 120.6(16) ?
O20 C20 C202 . . . 119.9(18) ?
O20 C20 O20 . . '2 755' 110.8(15) ?
O20 C20 C20 . . '2 755' 71.8(13) ?
O20 C20 C202 . . '2 755' 49.7(15) ?
O20 C20 H202b . . '2 755' 49.7(13) ?
C201 C20 C202 . . . 118.5(16) ?
C201 C20 O20 . . '2 755' 119.2(13) ?
C201 C20 C20 . . '2 755' 158.2(15) ?
C201 C20 C202 . . '2 755' 146.6(16) ?
C201 C20 H202b . . '2 755' 106.2(14) ?
C202 C20 O20 . . '2 755' 42.0(12) ?
C202 C20 C20 . . '2 755' 56.8(12) ?
C202 C20 C202 . . '2 755' 74.8(14) ?
C202 C20 H202b . . '2 755' 103.8(15) ?
O20 C20 C20 '2 755' . '2 755' 41.3(8) ?
O20 C20 C202 '2 755' . '2 755' 91.6(13) ?
O20 C20 H202b '2 755' . '2 755' 132.2(15) ?
C20 C20 C202 '2 755' . '2 755' 55.2(11) ?
C20 C20 H202b '2 755' . '2 755' 95.4(13) ?
C202 C20 H202b '2 755' . '2 755' 41.1(10) ?
C20 C201 H201a . . . 111.7(15) ?
C20 C201 H201b . . . 110.5(16) ?
C20 C201 H201c . . . 110.7(16) ?
H201a C201 H201b . . . 111.2(17) ?
H201a C201 H201c . . . 107.4(17) ?
H201b C201 H201c . . . 105.0(15) ?
C20 C202 H202a . . . 113.1(19) ?
C20 C202 H202b . . . 112.9(18) ?
C20 C202 H202c . . . 106.4(17) ?
C20 C202 O20 . . '2 755' 80.4(16) ?
C20 C202 C20 . . '2 755' 68.0(13) ?
C20 C202 C202 . . '2 755' 53.3(11) ?
H202a C202 H202b . . . 106.9(19) ?
H202a C202 H202c . . . 111(2) ?
H202a C202 O20 . . '2 755' 84.4(17) ?
H202a C202 C20 . . '2 755' 136(2) ?
H202a C202 C202 . . '2 755' 164(2) ?
H202b C202 H202c . . . 106(2) ?
H202b C202 O20 . . '2 755' 52.2(13) ?
H202b C202 C20 . . '2 755' 45.9(11) ?
H202b C202 C202 . . '2 755' 87.7(15) ?
H202c C202 O20 . . '2 755' 157(2) ?
H202c C202 C20 . . '2 755' 110.3(18) ?
H202c C202 C202 . . '2 755' 69.6(13) ?
O20 C202 C20 '2 755' . '2 755' 51.4(13) ?
O20 C202 C202 '2 755' . '2 755' 99.9(16) ?
C20 C202 C202 '2 755' . '2 755' 51.9(11) ?
C202 H202a O20 . . '2 755' 55.0(15) ?
C202 H202b O20 . . '2 755' 73.5(16) ?
C202 H202b C20 . . '2 755' 93.0(15) ?
O20 H202b C20 '2 755' . '2 755' 71.4(14) ?
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
Mo N1 . . 2.344(5) ?
Mo N4 . . 2.344(4) ?
Mo N7 . . 2.364(4) ?
Mo C01 . . 1.924(5) ?
Mo C02 . . 1.938(5) ?
Mo C03 . . 1.930(5) ?
N1 C11 . . 1.482(7) ?
N1 C2 . . 1.500(7) ?
N1 C9 . . 1.504(7) ?
C11 C12 . . 1.528(8) ?
C11 H11a . . .946(5) ?
C11 H11b . . .961(5) ?
C12 C13 . . 1.539(9) ?
C12 H12a . . .935(6) ?
C12 H12b . . .964(6) ?
C13 C14 . . 1.473(10) ?
C13 H13a . . .957(7) ?
C13 H13b . . .974(8) ?
C14 C15 . . 1.196(10) ?
C15 C151 . . 1.435(11) ?
C151 C152 . . 1.385(12) ?
C151 C156 . . 1.403(11) ?
C152 C153 . . 1.386(13) ?
C152 H152 . . .943(9) ?
C153 C154 . . 1.367(14) ?
C153 H153 . . .976(10) ?
C154 C155 . . 1.363(14) ?
C154 H154 . . .991(10) ?
C155 C156 . . 1.380(11) ?
C155 H155 . . .970(8) ?
C156 H156 . . .964(8) ?
C2 C3 . . 1.515(9) ?
C2 H2a . . .954(5) ?
C2 H2b . . .967(5) ?
C3 N4 . . 1.508(8) ?
C3 H3a . . .951(6) ?
C3 H3b . . .959(6) ?
N4 C41 . . 1.502(7) ?
N4 C5 . . 1.497(8) ?
C41 C42 . . 1.513(8) ?
C41 H41a . . .949(5) ?
C41 H41b . . .964(6) ?
C42 C43 . . 1.551(8) ?
C42 H42a . . .969(6) ?
C42 H42b . . .958(6) ?
C43 C44 . . 1.471(9) ?
C43 H43a . . .987(6) ?
C43 H43b . . .939(6) ?
C44 C45 . . 1.187(9) ?
C45 C451 . . 1.434(11) ?
C451 C452 . . 1.390(11) ?
C451 C456 . . 1.405(14) ?
C452 C453 . . 1.385(12) ?
C452 H452 . . .940(9) ?
C453 C454 . . 1.368(12) ?
C453 H453 . . .935(8) ?
C454 C455 . . 1.372(14) ?
C454 H454 . . .969(8) ?
C455 C456 . . 1.378(15) ?
C455 H455 . . .986(10) ?
C456 H456 . . .977(11) ?
C5 C6 . . 1.506(8) ?
C5 H5a . . .959(6) ?
C5 H5b . . .934(6) ?
C6 N7 . . 1.512(7) ?
C6 H6a . . .959(6) ?
C6 H6b . . .948(5) ?
N7 C71 . . 1.488(7) ?
N7 C8 . . 1.495(7) ?
C71 C72 . . 1.521(8) ?
C71 H71a . . .958(6) ?
C71 H71b . . .950(6) ?
C72 C73 . . 1.516(8) ?
C72 H72a . . .949(6) ?
C72 H72b . . .965(6) ?
C73 C74 . . 1.464(9) ?
C73 H73a . . .965(6) ?
C73 H73b . . .947(6) ?
C74 C75 . . 1.189(10) ?
C75 C751 . . 1.461(10) ?
C751 C752 . . 1.412(11) ?
C751 C756 . . 1.401(10) ?
C752 C753 . . 1.371(11) ?
C752 H752 . . .953(7) ?
C753 C754 . . 1.368(12) ?
C753 H753 . . .949(8) ?
C754 C755 . . 1.372(14) ?
C754 H754 . . .964(9) ?
C755 C756 . . 1.389(12) ?
C755 H755 . . .951(8) ?
C756 H756 . . .974(9) ?
C8 C9 . . 1.512(8) ?
C8 H8a . . .961(6) ?
C8 H8b . . .964(6) ?
C9 H9a . . .954(5) ?
C9 H9b . . .964(5) ?
C01 O01 . . 1.180(6) ?
C02 O02 . . 1.167(6) ?
C03 O03 . . 1.180(7) ?
O10 C10 . . 1.203(12) ?
C10 C101 . . 1.497(10) ?
C10 C101 . '2 655' 1.497(10) ?
C101 H101a . . .989(9) ?
C101 H101b . . .954(8) ?
C101 H101c . . .939(9) ?
O20 C20 . . 1.21(2) ?
O20 C20 . '2 755' 1.74(2) ?
O20 C202 . '2 755' 1.18(3) ?
O20 H202a . '2 755' 1.43(2) ?
O20 H202b . '2 755' .97(2) ?
C20 C201 . . 1.42(2) ?
C20 C202 . . 1.49(3) ?
C20 C20 . '2 755' 1.68(2) ?
C20 C202 . '2 755' 1.51(3) ?
C20 H202b . '2 755' 1.090(17) ?
C201 H201a . . .935(15) ?
C201 H201b . . .945(16) ?
C201 H201c . . .985(19) ?
C202 H202a . . .93(2) ?
C202 H202b . . 1.00(2) ?
C202 H202c . . .97(2) ?
C202 C202 . '2 755' 1.82(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo C11 3.272(5) . . ?
Mo C12 3.765(6) . . ?
Mo C2 3.212(5) . . ?
Mo C3 3.063(6) . . ?
Mo C41 3.270(5) . . ?
Mo C42 3.733(5) . . ?
Mo C5 3.219(6) . . ?
Mo C6 3.076(6) . . ?
Mo C71 3.276(6) . . ?
Mo C72 3.787(6) . . ?
Mo C8 3.212(6) . . ?
Mo C9 3.047(5) . . ?
Mo O01 3.103(4) . . ?
Mo O02 3.104(4) . . ?
Mo O03 3.110(4) . . ?
Mo H11b 3.2599(5) . . ?
Mo H12a 3.3175(7) . . ?
Mo H3b 3.1308(5) . . ?
Mo H41b 3.2698(5) . . ?
Mo H42a 3.2510(6) . . ?
Mo H6b 3.1589(5) . . ?
Mo H71b 3.2771(7) . . ?
Mo H72a 3.3214(5) . . ?
Mo H9a 3.1329(5) . . ?
N1 C12 2.530(7) . . ?
N1 C3 2.487(7) . . ?
N1 N4 2.895(6) . . ?
N1 N7 2.915(6) . . ?
N1 C8 2.516(8) . . ?
N1 H11a 2.003(5) . . ?
N1 H11b 2.004(4) . . ?
N1 H2a 2.027(4) . . ?
N1 H2b 2.037(5) . . ?
N1 H9a 2.036(5) . . ?
N1 H9b 2.035(4) . . ?
C11 C13 2.524(8) . . ?
C11 C2 2.445(8) . . ?
C11 C9 2.394(8) . . ?
C11 H12a 2.055(5) . . ?
C11 H12b 2.048(5) . . ?
C11 H13b 2.634(5) . . ?
C11 H2b 2.390(5) . . ?
C11 H9a 2.543(5) . . ?
C11 H9b 2.581(5) . . ?
C12 C14 2.524(9) . . ?
C12 C2 2.956(8) . . ?
C12 H11a 2.041(6) . . ?
C12 H11b 2.028(6) . . ?
C12 H13a 2.077(6) . . ?
C12 H13b 2.078(6) . . ?
C12 H2b 2.654(6) . . ?
C13 C15 2.668(10) . . ?
C13 H11a 2.676(6) . . ?
C13 H11b 2.668(6) . . ?
C13 H12a 2.044(8) . . ?
C13 H12b 2.056(8) . . ?
C14 C151 2.630(11) . . ?
C14 H12a 2.648(7) . . ?
C14 H13a 1.990(7) . . ?
C14 H13b 1.997(7) . . ?
C15 C152 2.467(11) . . ?
C15 C156 2.458(10) . . ?
C15 H152 2.641(7) . . ?
C15 H156 2.624(7) . . ?
C151 C153 2.405(12) . . ?
C151 C154 2.777(13) . . ?
C151 C155 2.421(12) . . ?
C151 H152 2.023(8) . . ?
C151 H156 2.053(8) . . ?
C152 C154 2.387(13) . . ?
C152 C155 2.762(12) . . ?
C152 C156 2.388(12) . . ?
C152 H153 2.053(9) . . ?
C153 C155 2.373(13) . . ?
C153 C156 2.744(12) . . ?
C153 H152 2.030(9) . . ?
C153 H154 2.064(9) . . ?
C154 C156 2.372(13) . . ?
C154 H153 2.038(11) . . ?
C154 H155 2.038(11) . . ?
C155 H154 2.027(8) . . ?
C155 H156 2.038(8) . . ?
C156 H155 2.039(8) . . ?
C2 N4 2.505(7) . . ?
C2 C5 2.989(9) . . ?
C2 C8 2.998(8) . . ?
C2 C9 2.462(8) . . ?
C2 H11a 2.653(7) . . ?
C2 H12b 2.629(5) . . ?
C2 H3a 2.042(7) . . ?
C2 H3b 2.038(6) . . ?
C2 H5a 2.569(6) . . ?
C2 H9b 2.623(7) . . ?
C3 C41 2.406(8) . . ?
C3 C5 2.460(9) . . ?
C3 H2a 2.046(6) . . ?
C3 H2b 2.052(6) . . ?
C3 H41a 2.530(6) . . ?
C3 H41b 2.556(6) . . ?
C3 H5a 2.414(6) . . ?
N4 C42 2.536(7) . . ?
N4 C6 2.480(7) . . ?
N4 N7 2.902(6) . . ?
N4 H3a 2.028(5) . . ?
N4 H3b 2.029(5) . . ?
N4 H41a 2.015(4) . . ?
N4 H41b 2.015(4) . . ?
N4 H5a 2.037(4) . . ?
N4 H5b 2.025(4) . . ?
C41 C43 2.514(8) . . ?
C41 C5 2.463(8) . . ?
C41 H3a 2.586(5) . . ?
C41 H3b 2.533(5) . . ?
C41 H42a 2.058(6) . . ?
C41 H42b 2.051(6) . . ?
C41 H43b 2.676(5) . . ?
C41 H5b 2.417(6) . . ?
C42 C44 2.511(8) . . ?
C42 C5 2.987(8) . . ?
C42 H41a 2.033(6) . . ?
C42 H41b 2.038(6) . . ?
C42 H43a 2.076(6) . . ?
C42 H43b 2.057(5) . . ?
C43 C45 2.658(9) . . ?
C43 H41a 2.678(6) . . ?
C43 H41b 2.671(6) . . ?
C43 H42a 2.077(5) . . ?
C43 H42b 2.085(6) . . ?
C44 C451 2.620(11) . . ?
C44 H41b 2.685(6) . . ?
C44 H42a 2.672(6) . . ?
C44 H43a 2.014(6) . . ?
C44 H43b 2.019(6) . . ?
C45 C452 2.454(10) . . ?
C45 C456 2.500(12) . . ?
C45 H452 2.605(6) . . ?
C45 H456 2.687(6) . . ?
C451 C453 2.425(12) . . ?
C451 C454 2.805(12) . . ?
C451 C455 2.436(13) . . ?
C451 H452 2.017(8) . . ?
C451 H456 2.062(8) . . ?
C452 C454 2.386(12) . . ?
C452 C455 2.750(14) . . ?
C452 C456 2.370(14) . . ?
C452 H453 2.033(8) . . ?
C453 C455 2.373(14) . . ?
C453 C456 2.739(14) . . ?
C453 H452 2.021(9) . . ?
C453 H454 2.035(9) . . ?
C454 C456 2.378(14) . . ?
C454 H453 1.993(8) . . ?
C454 H455 2.048(8) . . ?
C455 H454 2.036(11) . . ?
C455 H456 2.037(11) . . ?
C456 H455 2.063(11) . . ?
C456 H202a 2.590(11) . . ?
C5 N7 2.517(7) . . ?
C5 H3a 2.614(7) . . ?
C5 H41a 2.650(6) . . ?
C5 H42b 2.672(6) . . ?
C5 H6a 2.040(6) . . ?
C5 H6b 2.028(6) . . ?
C5 H8a 2.589(6) . . ?
C6 C71 2.408(8) . . ?
C6 C8 2.468(8) . . ?
C6 H5a 2.005(6) . . ?
C6 H5b 1.999(6) . . ?
C6 H71a 2.525(6) . . ?
C6 H71b 2.567(5) . . ?
C6 H8a 2.394(6) . . ?
N7 C72 2.559(7) . . ?
N7 C9 2.488(7) . . ?
N7 H6a 2.018(4) . . ?
N7 H6b 2.021(4) . . ?
N7 H71a 1.999(4) . . ?
N7 H71b 2.001(4) . . ?
N7 H8a 2.021(4) . . ?
N7 H8b 2.032(4) . . ?
C71 C73 2.496(8) . . ?
C71 C8 2.461(8) . . ?
C71 H6a 2.587(6) . . ?
C71 H6b 2.516(6) . . ?
C71 H72a 2.048(6) . . ?
C71 H72b 2.052(6) . . ?
C71 H73b 2.632(6) . . ?
C71 H8b 2.414(6) . . ?
C72 C74 2.487(9) . . ?
C72 H71a 2.029(6) . . ?
C72 H71b 2.022(6) . . ?
C72 H73a 2.046(6) . . ?
C72 H73b 2.040(6) . . ?
C73 C75 2.653(10) . . ?
C73 H71a 2.652(7) . . ?
C73 H71b 2.632(6) . . ?
C73 H72a 2.046(6) . . ?
C73 H72b 2.044(6) . . ?
C74 C751 2.649(10) . . ?
C74 H71b 2.683(6) . . ?
C74 H72a 2.651(6) . . ?
C74 H73a 1.987(7) . . ?
C74 H73b 1.979(7) . . ?
C75 C752 2.507(10) . . ?
C75 C756 2.477(10) . . ?
C75 H752 2.669(7) . . ?
C75 H756 2.642(6) . . ?
C751 C753 2.407(11) . . ?
C751 C754 2.775(12) . . ?
C751 C755 2.419(10) . . ?
C751 H752 2.050(7) . . ?
C751 H756 2.061(7) . . ?
C752 C754 2.382(12) . . ?
C752 C755 2.776(11) . . ?
C752 C756 2.418(11) . . ?
C752 H753 2.015(8) . . ?
C753 C755 2.383(12) . . ?
C753 C756 2.762(12) . . ?
C753 H752 2.036(8) . . ?
C753 H754 2.007(8) . . ?
C754 C756 2.388(13) . . ?
C754 H753 2.015(10) . . ?
C754 H755 2.026(10) . . ?
C755 H754 2.046(10) . . ?
C755 H756 2.060(10) . . ?
C756 H755 2.040(7) . . ?
C8 H2a 2.574(6) . . ?
C8 H6a 2.605(6) . . ?
C8 H71a 2.653(6) . . ?
C8 H9a 2.025(6) . . ?
C8 H9b 2.035(6) . . ?
C9 H11a 2.514(6) . . ?
C9 H11b 2.579(6) . . ?
C9 H2a 2.397(5) . . ?
C9 H8a 2.044(5) . . ?
C9 H8b 2.052(6) . . ?
C01 C02 2.640(7) . . ?
C01 C03 2.644(7) . . ?
C01 H42a 2.442(5) . . ?
O01 H3a 2.632(4) . '7 655' ?
O01 H42a 2.626(4) . . ?
O01 H752 2.500(4) . . ?
C02 C03 2.620(7) . . ?
C02 H72a 2.559(5) . . ?
O02 H9b 2.565(4) . '7 655' ?
C03 H12a 2.547(5) . . ?
O10 C101 2.359(11) . '2 655' ?
O10 C101 2.359(11) . . ?
O10 H155 2.625(2) . '6 655' ?
O10 H155 2.625(2) . '5 445' ?
O10 H454 2.555(3) . '8 455' ?
O10 H454 2.555(3) . '7 645' ?
O10 H101c 2.487(4) . . ?
O10 H101c 2.487(4) . '2 655' ?
C10 H101a 2.104(7) . '2 655' ?
C10 H101a 2.104(7) . . ?
C10 H101b 2.101(5) . '2 655' ?
C10 H101b 2.101(5) . . ?
C10 H101c 2.0288(13) . . ?
C10 H101c 2.0288(13) . '2 655' ?
C101 C101 2.558(12) . '2 655' ?
O20 O20 2.44(2) . '2 755' ?
O20 C201 2.29(2) . . ?
O20 C201 2.73(2) . '2 755' ?
O20 C202 2.33(3) . . ?
O20 H753 2.62(2) . '7 645' ?
O20 H754 2.44(2) . '7 645' ?
O20 H201a 2.459(14) . . ?
O20 H202b 2.595(18) . . ?
O20 H202c 2.10(2) . '2 755' ?
O20 H202c 2.62(2) . . ?
C20 H201a 1.971(17) . . ?
C20 H201b 1.965(17) . . ?
C20 H201c 1.998(18) . . ?
C20 H202a 2.278(17) . '2 755' ?
C20 H202a 2.042(16) . . ?
C20 H202b 2.086(17) . . ?
C20 H202c 2.061(18) . '2 755' ?
C20 H202c 1.989(18) . . ?
C201 C202 2.81(3) . '2 755' ?
C201 C202 2.50(3) . . ?
C201 H202a 2.595(16) . . ?
C201 H202b 2.020(17) . '2 755' ?
C202 H201b 2.50(2) . . ?
C202 H202b 2.04(2) . '2 755' ?
C202 H202c 1.74(2) . '2 755' ?
H11a H11b 1.5513(3) . . ?
H11a H12b 2.3277(3) . . ?
H11a H2b 2.3609(4) . . ?
H11a H9b 2.3333(4) . . ?
H11b H12a 2.3263(3) . . ?
H11b H9a 2.3599(4) . . ?
H12a H12b 1.5514(3) . . ?
H12b H13a 2.2939(3) . . ?
H12b H2b 2.1151(3) . . ?
H13a H13a 2.2015(4) . '2 755' ?
H13a H13b 1.55135(18) . . ?
H152 H153 2.3449(3) . . ?
H153 H154 2.3692(3) . . ?
H154 H155 2.3258(4) . . ?
H155 H156 2.3354(3) . . ?
H2a H2b 1.5515(3) . . ?
H2a H3a 2.2989(4) . . ?
H2a H5a 2.0575(3) . . ?
H2a H8a 2.0653(4) . . ?
H2b H3a 2.3700(4) . . ?
H2b H3b 2.2963(3) . . ?
H3a H3b 1.5513(2) . . ?
H3a H41a 2.3457(3) . . ?
H3b H41b 2.3081(3) . . ?
H41a H41b 1.5512(2) . . ?
H41a H42b 2.3469(4) . . ?
H41a H5b 2.3780(3) . . ?
H41b H42a 2.3474(4) . . ?
H42a H42b 1.5513(2) . . ?
H42a H43a 2.3784(4) . . ?
H42b H43a 2.3312(3) . . ?
H42b H43b 2.3767(3) . . ?
H42b H5b 2.1921(3) . . ?
H43a H43b 1.5513(2) . . ?
H452 H453 2.3334(3) . . ?
H452 H9b 2.2521(3) . 4 ?
H453 H454 2.3040(3) . . ?
H453 H73a 2.3363(3) . '6 655' ?
H454 H455 2.3435(3) . . ?
H455 H456 2.3535(3) . . ?
H456 H201b 2.2770(4) . . ?
H456 H202a 2.3991(3) . . ?
H5a H5b 1.5513(2) . . ?
H5a H6a 2.2446(4) . . ?
H5a H8a 2.0511(4) . . ?
H5b H6a 2.3365(3) . . ?
H5b H6b 2.2434(3) . . ?
H6a H6b 1.5514(3) . . ?
H6a H71a 2.3343(3) . . ?
H6a H8a 2.3784(3) . . ?
H6b H71b 2.3113(3) . . ?
H71a H71b 1.5513(3) . . ?
H71a H72b 2.3184(4) . . ?
H71a H8b 2.3658(3) . . ?
H71b H72a 2.3334(4) . . ?
H71b H101a 2.3854(3) . . ?
H72a H72b 1.5514(3) . . ?
H72a H73a 2.3714(4) . . ?
H72b H73a 2.2902(3) . . ?
H72b H73b 2.3651(4) . . ?
H72b H8b 2.1974(3) . . ?
H73a H73b 1.55135(18) . . ?
H752 H753 2.3327(3) . . ?
H753 H754 2.2879(3) . . ?
H754 H755 2.3531(4) . . ?
H755 H756 2.3573(3) . . ?
H8a H8b 1.5513(2) . . ?
H8a H9b 2.2836(3) . . ?
H8b H9a 2.2802(3) . . ?
H8b H9b 2.3603(4) . . ?
H9a H9b 1.5514(3) . . ?
H101a H101b 1.5512(3) . . ?
H101a H101c 1.4735(2) . . ?
H101b H101c 1.54008(18) . . ?
H201a H201b 1.5514(3) . . ?
H201a H201c 1.5482(2) . . ?
H201a H202b 2.1000(4) . '2 755' ?
H201b H201c 1.5316(3) . . ?
H201b H202a 2.2967(3) . . ?
H202a H202b 1.5513(3) . . ?
H202a H202c 1.57031(19) . . ?
H202b H202c 1.57035(19) . . ?
H202b H202c 2.0480(3) . '2 755' ?
H202c H202c 1.15818(18) . '2 755' ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
