#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/83/4318348.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_4318348
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Chun Y. Liu'
'Carlos A. Murillo'
'Arthur J. Schultz'
'Xiaoping Wang'
_publ_section_title
;
 How to Make a Major Shift in a Redox Potential: Ligand Control of the
 Oxidation State of Dimolybdenum Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4232
_journal_page_last               4238
_journal_paper_doi               10.1021/ic025632w
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        synthesis
_chemical_formula_structural     (TBA)2[Mo2(Mo(CO)4(PhPO2)2)2]
_chemical_formula_sum            'C64 H92 Mo4 N2 O16 P4'
_chemical_formula_weight         1653.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     x-ray
_atom_sites_solution_secondary   difmap
_audit_creation_method           manaul
_cell_angle_alpha                90.0
_cell_angle_beta                 98.78(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.952(2)
_cell_length_b                   15.706(2)
_cell_length_c                   17.948(3)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    20(1)
_cell_measurement_theta_max      'not applicable to TOF Laue technique'
_cell_measurement_theta_min      'not applicable to TOF Laue technique'
_cell_volume                     3608.3(9)
_computing_cell_refinement       'LATCON (Argonne Programs)'
_computing_data_collection       'IPNS data aquisition software'
_computing_data_reduction        'ANVRED (Argonne Programs)'
_computing_molecular_graphics    'ORTEP (Burnett & Johnson 1996)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele 2000)'
_diffrn_ambient_temperature      20
_diffrn_measurement_device       'IPNS Single Crystal Diffractometer'
_diffrn_measurement_method       'time of flight'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'pulsed neutron'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  'not applicable to TOF Laue technique'
_diffrn_reflns_av_sigmaI/netI    'not applicable to TOF Laue technique'
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5261
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 'not applicable to TOF Laue technique'
_diffrn_standards_interval_time  'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '1.306+0.885(\l) cm^-1^'
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED program'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          1.7
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.2
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       3.4(1)E-06
_refine_ls_extinction_method     'secondary Type I'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         5261
_refine_ls_R_factor_obs          0.109
_refine_ls_shift/esd_max         .01
_refine_ls_shift/esd_mean        .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(sigma(Fo^2)+(0.002Fo^2)²⁾2
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.070
_reflns_number_gt                5261
_reflns_number_total             5261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025632w_s3.cif
_cod_data_source_block           neutron20k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4318348
_diffrn_reflns_d_min             0.60
_diffrn_reflns_d_max             3.5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
MO1 .55998(32) .01113(26) .04854(23) 1.0 Uiso .0037(8) 4
MO2 .39783(34) -.23048(27) .10151(24) 1.0 Uiso .0077(9) 4
O1 .4334(4) -.4292(4) .09481(30) 1.0 Uiso .0105(12) 4
O2 .5703(4) -.20129(35) .24632(30) 1.0 Uiso .0116(12) 4
O3 .2166(4) -.2754(4) .19306(31) 1.0 Uiso .0135(13) 4
O4 .2389(4) -.2429(4) -.05372(31) 1.0 Uiso .0135(12) 4
O5 .6085(4) -.11048(33) .05937(27) 1.0 Uiso .0063(11) 4
O6 .4670(4) -.01580(31) .12586(27) 1.0 Uiso .0033(10) 4
O7 .4720(4) -.13572(31) -.05572(27) 1.0 Uiso .0045(10) 4
O8 .3307(4) -.04194(32) .01218(27) 1.0 Uiso .0052(10) 4
P1 .5288(4) -.1821(4) .02002(31) 1.0 Uiso .0044(12) 4
P2 .3639(4) -.0731(4) .09716(30) 1.0 Uiso .0040(12) 4
N1 .38498(25) -.19287(20) -.28542(18) 1.0 Uiso .0065(7) 4
C1B .37064(34) -.24444(30) -.35788(24) 1.0 Uiso .0038(9) 4
H1BA .3062(8) -.2896(6) -.3542(6) 1.0 Uani .02408 4
H1BB .3379(8) -.2011(6) -.4039(6) 1.0 Uani .02356 4
C1D .27742(34) -.16023(29) -.27603(24) 1.0 Uiso .0031(9) 4
H1DB .2278(7) -.2159(6) -.2729(6) 1.0 Uani .02294 4
H1DA .2479(7) -.1268(6) -.3281(5) 1.0 Uani .01488 4
C1C .4297(4) -.24764(30) -.21775(25) 1.0 Uiso .0053(9) 4
H1CA .5073(7) -.2686(7) -.2310(5) 1.0 Uani .02168 4
H1CB .4484(8) -.2045(7) -.1683(5) 1.0 Uani .02149 4
C1A .46088(35) -.11874(28) -.28809(25) 1.0 Uiso .0040(9) 4
H1AA .5372(7) -.1481(6) -.2944(5) 1.0 Uani .01849 4
H1AB .4726(8) -.0876(7) -.2311(6) 1.0 Uani .02712 4
C1 .4227(4) -.35628(30) .09698(25) 1.0 Uiso .0091(10) 4
C2B .4666(4) -.28860(33) -.37666(26) 1.0 Uiso .0084(10) 4
H2BA .4957(8) -.3389(6) -.3345(5) 1.0 Uani .02023 4
H2BB .5310(10) -.2459(7) -.3737(6) 1.0 Uani .0387 4
C2C .3636(4) -.32225(30) -.20005(26) 1.0 Uiso .0068(10) 4
H2CA .3459(8) -.3648(8) -.2489(6) 1.0 Uani .03755 4
H2CB .2847(8) -.3012(6) -.1879(5) 1.0 Uani .02215 4
C2D .27116(34) -.10099(29) -.20890(24) 1.0 Uiso .0030(9) 4
H2DB .3077(8) -.1314(7) -.1570(6) 1.0 Uani .02499 4
H2DA .3125(8) -.0390(6) -.2169(6) 1.0 Uani .0246 4
C2A .4304(4) -.05581(30) -.35164(26) 1.0 Uiso .0076(10) 4
H2AA .4270(8) -.0848(7) -.4090(6) 1.0 Uani .02702 4
H2AB .3516(8) -.0287(6) -.3506(5) 1.0 Uani .0186 4
C2 .50649(34) -.21338(29) .19379(24) 1.0 Uiso .0066(9) 4
C3B .4433(4) -.33026(32) -.45569(25) 1.0 Uiso .0061(10) 4
H3BA .3742(9) -.3736(7) -.4574(6) 1.0 Uani .03159 4
H3BB .4188(8) -.2804(7) -.4984(6) 1.0 Uani .03046 4
C3C .4232(4) -.37155(32) -.13365(29) 1.0 Uiso .0110(11) 4
H3CA .4933(8) -.3999(7) -.1524(6) 1.0 Uani .02918 4
H3CB .4447(8) -.3290(7) -.0861(6) 1.0 Uani .03297 4
C3D .15821(35) -.08067(30) -.20283(25) 1.0 Uiso .0047(9) 4
H3DB .1188(8) -.1404(7) -.1913(6) 1.0 Uani .03141 4
H3DA .1163(8) -.0593(6) -.2593(6) 1.0 Uani .02814 4
C3 .28260(34) -.25798(29) .16049(24) 1.0 Uiso .0075(9) 4
C3A .5054(4) .01981(32) -.34522(28) 1.0 Uiso .0094(10) 4
H3AA .5842(9) -.0050(8) -.3469(6) 1.0 Uani .0372 4
H3AB .5092(9) .0484(7) -.2878(6) 1.0 Uani .03563 4
C4B .5368(4) -.38070(33) -.47292(28) 1.0 Uiso .0100(10) 4
H4BA .5211(8) -.4117(6) -.5282(6) 1.0 Uani .02844 4
H4BB .5583(10) -.4316(8) -.4304(6) 1.0 Uani .04113 4
H4BC .6049(8) -.3365(7) -.4719(8) 1.0 Uani .04334 4
C4C .3560(4) -.44299(33) -.10558(29) 1.0 Uiso .0098(10) 4
H4CB .3253(12) -.4871(7) -.1504(7) 1.0 Uani .04819 4
H4CC .2870(8) -.4156(7) -.0855(6) 1.0 Uani .0276 4
H4CA .4000(9) -.4774(7) -.0581(6) 1.0 Uani .03359 4
C4D .1485(4) -.01263(32) -.14239(26) 1.0 Uiso .0050(9) 4
H4DA .0680(8) .0046(7) -.1416(6) 1.0 Uani .03123 4
H4DC .1817(8) -.0373(7) -.0859(6) 1.0 Uani .03166 4
H4DB .1934(9) .0436(7) -.1507(6) 1.0 Uani .03479 4
C4 .29562(34) -.23809(28) .00360(24) 1.0 Uiso .0070(9) 4
C4A .4718(5) .0892(4) -.40474(31) 1.0 Uiso .0155(12) 4
H4AC .4683(10) .0642(8) -.4625(7) 1.0 Uani .04584 4
H4AB .3958(9) .1124(8) -.3990(7) 1.0 Uani .04084 4
H4AA .5262(9) .1419(7) -.3987(8) 1.0 Uani .04647 4
C5 .61696(34) -.25620(29) -.01845(24) 1.0 Uiso .0081(10) 4
C6 .64412(35) -.33496(27) .01548(24) 1.0 Uiso .0045(9) 4
H6A .6081(7) -.3540(6) .0648(5) 1.0 Uani .01462 4
C7 .71262(33) -.39004(29) -.01472(23) 1.0 Uiso .0052(9) 4
H7A .7283(7) -.4528(6) .0085(5) 1.0 Uani .01378 4
C8 .7526(4) -.36618(30) -.07870(26) 1.0 Uiso .0103(10) 4
H8A .8049(9) -.4075(7) -.1032(6) 1.0 Uani .03076 4
C9 .7270(4) -.28697(30) -.11380(26) 1.0 Uiso .0073(9) 4
H9A .7567(8) -.2693(6) -.1649(6) 1.0 Uani .02379 4
C10 .65856(33) -.23218(28) -.08285(24) 1.0 Uiso .0048(9) 4
H10A .6371(8) -.1696(6) -.1097(5) 1.0 Uani .02212 4
C11 .26605(33) -.02270(27) .14674(24) 1.0 Uiso .0048(9) 4
C12 .21448(33) .04996(28) .11597(24) 1.0 Uiso .0038(9) 4
H12A .2276(8) .0743(7) .0607(6) 1.0 Uani .02627 4
C13 .14318(34) .09276(29) .15406(23) 1.0 Uiso .0058(9) 4
H13A .1021(8) .1501(7) .1302(6) 1.0 Uani .02701 4
C14 .1240(4) .06118(29) .22337(25) 1.0 Uiso .0086(10) 4
H14A .0676(9) .0951(7) .2529(6) 1.0 Uani .02898 4
C15 .17276(34) -.01170(30) .25480(26) 1.0 Uiso .0072(9) 4
H15A .1571(7) -.0339(6) .3092(5) 1.0 Uani .0206 4
C16 .2459(4) -.05330(30) .21632(25) 1.0 Uiso .0081(10) 4
H16A .2838(8) -.1113(6) .2392(5) 1.0 Uani .02243 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C GSAS
H H GSAS
N N GSAS
O O GSAS
P P GSAS
Mo Mo GSAS
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
_geom_angle_publ_flag
O8 Mo1 O5 92.7(3) 3_655 . y
O8 Mo1 O6 170.2(3) 3_655 . y
O5 Mo1 O6 86.8(3) . . y
O8 Mo1 O7 88.2(3) 3_655 3_655 y
O5 Mo1 O7 169.6(3) . 3_655 y
O6 Mo1 O7 90.6(3) . 3_655 y
O8 Mo1 Mo1 94.7(3) 3_655 3_655 y
O5 Mo1 Mo1 95.7(3) . 3_655 y
O6 Mo1 Mo1 95.1(3) . 3_655 y
O7 Mo1 Mo1 94.5(3) 3_655 3_655 y
C1 Mo2 C3 86.9(3) . . y
C1 Mo2 C2 93.9(3) . . y
C3 Mo2 C2 94.4(3) . . y
C1 Mo2 C4 89.7(3) . . y
C3 Mo2 C4 90.3(3) . . y
C2 Mo2 C4 174.2(3) . . y
C1 Mo2 P2 175.9(3) . . y
C3 Mo2 P2 95.0(3) . . y
C2 Mo2 P2 89.5(2) . . y
C4 Mo2 P2 86.7(2) . . y
C1 Mo2 P1 98.5(3) . . y
C3 Mo2 P1 173.2(3) . . y
C2 Mo2 P1 89.4(2) . . y
C4 Mo2 P1 85.6(2) . . y
P2 Mo2 P1 79.4(2) . . y
O5 P1 O7 103.4(4) . . y
O5 P1 C5 102.3(4) . . y
O7 P1 C5 101.5(4) . . y
O5 P1 Mo2 113.5(3) . . y
O7 P1 Mo2 111.3(3) . . y
C5 P1 Mo2 123.4(4) . . y
MO2 P2 O6 113.8(3) . . y
MO2 P2 O8 110.6(3) . . y
MO2 P2 C11 122.7(3) . . y
O6 P2 O8 102.8(4) . . y
O6 P2 C11 101.6(4) . . y
O8 P2 C11 103.0(4) . . y
P1 O5 Mo1 116.8(3) . . y
P2 O6 Mo1 116.5(3) . . y
P1 O7 Mo1 117.2(4) . 3_655 y
P2 O8 Mo1 118.68(7) . 3_655 y
O1 C1 Mo2 177.6(5) . . y
O2 C2 Mo2 178.0(5) . . y
O3 C3 Mo2 178.3(5) . . y
O4 C4 Mo2 178.3(5) . . y
P1 C5 C6 121.7(4) . . ?
P1 C5 C10 118.6(4) . . ?
C6 C5 C10 119.6(4) . . ?
C5 C6 H6A 118.7(6) . . ?
C5 C6 C7 120.5(4) . . ?
H6A C6 C7 120.8(6) . . ?
C6 C7 H7A 120.4(6) . . ?
C6 C7 C8 119.5(4) . . ?
H7A C7 C8 119.8(6) . . ?
C7 C8 H8A 120.9(7) . . ?
C7 C8 C9 121.2(5) . . ?
H8A C8 C9 117.9(7) . . ?
C8 C9 H9A 120.9(6) . . ?
C8 C9 C10 118.8(4) . . ?
H9A C9 C10 120.2(6) . . ?
C5 C10 C9 120.4(4) . . ?
C5 C10 H10A 119.6(6) . . ?
C9 C10 H10A 120.0(6) . . ?
C12 C11 C16 119.5(4) . . ?
P2 C11 C12 119.1(4) . . ?
P2 C11 C16 121.4(4) . . ?
C11 C12 H12A 120.7(6) . . ?
C11 C12 C13 120.7(4) . . ?
H12A C12 C13 118.5(6) . . ?
C12 C13 H13A 121.3(7) . . ?
C12 C13 C14 119.0(4) . . ?
H13A C13 C14 119.8(7) . . ?
C13 C14 H14A 118.6(7) . . ?
C13 C14 C15 121.6(4) . . ?
H14A C14 C15 119.8(7) . . ?
C14 C15 H15A 119.7(6) . . ?
C14 C15 C16 118.7(4) . . ?
H15A C15 C16 121.5(6) . . ?
C11 C16 C15 120.5(4) . . ?
C11 C16 H16A 119.4(7) . . ?
C15 C16 H16A 120.1(7) . . ?
C1B N1 C1D 106.3(3) . . ?
C1B N1 C1C 111.2(3) . . ?
C1B N1 C1A 112.0(3) . . ?
C1D N1 C1C 110.2(3) . . ?
C1D N1 C1A 110.6(3) . . ?
C1C N1 C1A 106.6(3) . . ?
N1 C1B H1BA 106.6(6) . . ?
N1 C1B H1BB 107.1(6) . . ?
N1 C1B C2B 116.1(3) . . ?
H1BA C1B H1BB 103.5(8) . . ?
H1BA C1B C2B 112.0(7) . . ?
H1BB C1B C2B 110.7(6) . . ?
N1 C1D H1DB 107.0(6) . . ?
N1 C1D H1DA 106.0(6) . . ?
N1 C1D C2D 116.8(3) . . ?
H1DB C1D H1DA 107.3(8) . . ?
H1DB C1D C2D 110.1(7) . . ?
H1DA C1D C2D 109.1(6) . . ?
N1 C1C H1CA 103.9(6) . . ?
N1 C1C H1CB 107.5(6) . . ?
N1 C1C C2C 116.4(3) . . ?
H1CA C1C H1CB 104.8(8) . . ?
H1CA C1C C2C 111.9(6) . . ?
H1CB C1C C2C 111.5(6) . . ?
N1 C1A H1AA 105.8(6) . . ?
N1 C1A H1AB 107.6(6) . . ?
N1 C1A C2A 115.15(33) . . ?
H1AA C1A H1AB 105.9(8) . . ?
H1AA C1A C2A 109.1(6) . . ?
H1AB C1A C2A 112.6(6) . . ?
C1A C2A H2AA 113.3(7) . . ?
C1A C2A H2AB 111.9(6) . . ?
C1A C2A C3A 111.1(4) . . ?
H2AA C2A H2AB 105.4(8) . . ?
H2AA C2A C3A 108.6(7) . . ?
H2AB C2A C3A 106.1(6) . . ?
C1B C2B H2BA 112.2(7) . . ?
C1B C2B H2BB 111.5(8) . . ?
C1B C2B C3B 110.3(4) . . ?
H2BA C2B H2BB 103.3(9) . . ?
H2BA C2B C3B 108.6(6) . . ?
H2BB C2B C3B 110.7(7) . . ?
C1C C2C H2CA 111.1(8) . . ?
C1C C2C H2CB 111.9(6) . . ?
C1C C2C C3C 108.8(4) . . ?
H2CA C2C H2CB 104.4(9) . . ?
H2CA C2C C3C 109.4(8) . . ?
H2CB C2C C3C 111.3(6) . . ?
C1D C2D H2DB 109.7(6) . . ?
C1D C2D H2DA 109.8(6) . . ?
C1D C2D C3D 110.6(4) . . ?
H2DB C2D H2DA 109.5(8) . . ?
H2DB C2D C3D 109.2(7) . . ?
H2DA C2D C3D 108.0(6) . . ?
C2A C3A H3AA 107.8(7) . . ?
C2A C3A H3AB 108.6(8) . . ?
C2A C3A C4A 112.8(4) . . ?
H3AA C3A H3AB 105.0(9) . . ?
H3AA C3A C4A 113.5(7) . . ?
H3AB C3A C4A 108.8(7) . . ?
C2B C3B H3BA 108.9(7) . . ?
C2B C3B H3BB 109.3(7) . . ?
C2B C3B C4B 110.9(4) . . ?
H3BA C3B H3BB 105.5(8) . . ?
H3BA C3B C4B 109.6(7) . . ?
H3BB C3B C4B 112.4(7) . . ?
C2C C3C H3CA 107.8(6) . . ?
C2C C3C H3CB 109.9(7) . . ?
C2C C3C C4C 112.3(4) . . ?
H3CA C3C H3CB 111.2(9) . . ?
H3CA C3C C4C 109.5(7) . . ?
H3CB C3C C4C 106.2(7) . . ?
C2D C3D H3DB 108.3(7) . . ?
C2D C3D H3DA 109.6(6) . . ?
C2D C3D C4D 112.3(4) . . ?
H3DB C3D H3DA 104.5(8) . . ?
H3DB C3D C4D 111.6(7) . . ?
H3DA C3D C4D 110.3(7) . . ?
C3A C4A H4AC 111.5(8) . . ?
C3A C4A H4AB 110.0(7) . . ?
C3A C4A H4AA 111.1(8) . . ?
H4AC C4A H4AB 107.8(10) . . ?
H4AC C4A H4AA 107.5(12) . . ?
H4AB C4A H4AA 109.0(10) . . ?
C3B C4B H4BA 111.9(7) . . ?
C3B C4B H4BB 111.1(8) . . ?
C3B C4B H4BC 108.9(7) . . ?
H4BA C4B H4BB 107.1(9) . . ?
H4BA C4B H4BC 109.1(10) . . ?
H4BB C4B H4BC 108.7(11) . . ?
C3C C4C H4CB 112.3(8) . . ?
C3C C4C H4CC 110.3(7) . . ?
C3C C4C H4CA 111.1(7) . . ?
H4CB C4C H4CC 105.5(11) . . ?
H4CB C4C H4CA 110.5(10) . . ?
H4CC C4C H4CA 106.9(9) . . ?
C3D C4D H4DA 111.5(7) . . ?
C3D C4D H4DC 109.8(7) . . ?
C3D C4D H4DB 111.5(7) . . ?
H4DA C4D H4DC 108.4(9) . . ?
H4DA C4D H4DB 109.7(9) . . ?
H4DC C4D H4DB 105.8(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.974(7) 3_655 y
Mo1 O5 2.011(7) . y
Mo1 O6 2.016(7) . y
Mo1 O7 2.008(7) 3_655 y
Mo1 Mo1 2.178(8) 3_655 y
Mo2 C1 2.006(6) . y
Mo2 C3 2.004(6) . y
Mo2 C2 2.021(6) . y
Mo2 C4 2.036(6) . y
Mo2 P2 2.509(7) . y
Mo2 P1 2.520(7) . y
P1 O5 1.615(7) . y
P1 O7 1.617(7) . y
P1 C5 1.837(7) . y
P2 O8 1.597(7) . y
P2 O6 1.628(7) . y
P2 C11 1.835(7) . y
O1 C1 1.155(7) . y
O2 C2 1.170(6) . y
O3 C3 1.140(7) . y
O4 C4 1.172(6) . y
O7 Mo1 2.008(7) 3_655 y
O8 Mo1 1.974(7) 3_655 y
C5 C6 1.400(6) . ?
C5 C10 1.396(3) . ?
C6 C7 1.406(6) . ?
C7 C8 1.382(7) . ?
C8 C9 1.411(6) . ?
C9 C10 1.409(6) . ?
C11 C12 1.393(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.415(7) . ?
N1 C1D 1.518(6) . ?
N1 C1A 1.529(5) . ?
N1 C1C 1.528(5) . ?
N1 C1B 1.519(5) . ?
C1B C2B 1.506(7) . ?
C1D C2D 1.534(6) . ?
C1C C2C 1.513(7) . ?
C1A C2A 1.515(6) . ?
C2D C3D 1.518(6) . ?
C2C C3C 1.528(7) . ?
C2B C3B 1.549(7) . ?
C2A C3A 1.528(7) . ?
C3D C4D 1.541(7) . ?
C3A C4A 1.542(7) . ?
C3C C4C 1.550(7) . ?
C3B C4B 1.518(7) . ?
C1B H1BA 1.105(12) . .
C1B H1BB 1.104(12) . .
C1D H1DB 1.091(12) . .
C1D H1DA 1.089(10) . .
C1C H1CA 1.118(11) . .
C1C H1CB 1.113(11) . .
C1A H1AA 1.112(12) . .
C1A H1AB 1.124(13) . .
C2B H2BA 1.120(11) . .
C2B H2BB 1.065(16) . .
C2C H2CA 1.098(12) . .
C2C H2CB 1.126(12) . .
C2D H2DB 1.089(12) . .
C2D H2DA 1.132(13) . .
C2A H2AA 1.121(13) . .
C2A H2AB 1.109(12) . .
C3B H3BA 1.121(14) . .
C3B H3BB 1.108(13) . .
C3C H3CA 1.109(13) . .
C3C H3CB 1.087(14) . .
C3D H3DB 1.103(13) . .
C3D H3DA 1.125(12) . .
C3A H3AA 1.097(15) . .
C3A H3AB 1.119(14) . .
C4B H4BA 1.096(13) . .
C4B H4BB 1.111(13) . .
C4B H4BC 1.120(13) . .
C4C H4CB 1.090(15) . .
C4C H4CC 1.101(13) . .
C4C H4CA 1.092(12) . .
C4D H4DA 1.079(12) . .
C4D H4DC 1.109(13) . .
C4D H4DB 1.080(14) . .
C4A H4AC 1.103(15) . .
C4A H4AB 1.069(15) . .
C4A H4AA 1.082(15) . .
C6 H6A 1.103(11) . .
C7 H7A 1.077(11) . .
C8 H8A 1.079(14) . .
C9 H9A 1.084(13) . .
C10 H10A 1.110(11) . .
C12 H12A 1.100(12) . .
C13 H13A 1.099(12) . .
C14 H14A 1.103(14) . .
C15 H15A 1.085(12) . .
C16 H16A 1.086(12) . .
