#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/06/4320695.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_4320695
loop_
_publ_author_name
'Shaowu Du'
'Jason A. Kautz'
'Thomas D. McGrath'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry and Biochemistry
 Baylor University
 PO Box 97348
 Waco
 TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '254 710 4427'
_publ_section_title
;
 Synthesis and Reactivity of the Monocarbon Molybdenacarborane Anion
 [1,2-μ-NHBut-2,2,2-(CO)3-closo-2,1-MoCB10H10]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6563
_journal_page_last               6571
_journal_paper_doi               10.1021/ic010508i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
[N(PPh~3~)~2~][2,2'-\m-Au-{1,2-\m-NHBu^t^-2,2,2-(CO)~3~-closo-2,1-
MoCB~10~H~10~}~2~]
;
_chemical_formula_sum            'C53 H72 Au B20 Cl2 Mo2 N3 O6 P2'
_chemical_formula_weight         1585.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.51(2)
_cell_angle_beta                 100.115(14)
_cell_angle_gamma                97.51(2)
_cell_formula_units_Z            2
_cell_length_a                   12.427(2)
_cell_length_b                   17.498(5)
_cell_length_c                   18.785(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      17
_cell_volume                     3460.0(15)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-5/3θ
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12736
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   'Semi-empirical, SHELXTL vs 5.03'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.492
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+2.0911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                9183
_reflns_number_total             12111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010508i_1.cif
_cod_data_source_block           10b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' 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_cell_volume        3459.8(13)
_cod_database_code               4320695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.45543(3) 0.30123(3) 0.55037(2) 0.04494(11) Uani 1 1 d . . .
C1 C 0.3503(4) 0.3820(3) 0.5247(3) 0.0450(11) Uani 1 1 d . . .
B2 B 0.2732(5) 0.3190(4) 0.5558(4) 0.0516(15) Uani 1 1 d . . .
H2 H 0.2147 0.2530 0.5166 0.062 Uiso 1 1 calc R . .
B3 B 0.3567(5) 0.3501(4) 0.6581(4) 0.0567(16) Uani 1 1 d . . .
H3 H 0.3545 0.3067 0.6857 0.068 Uiso 1 1 calc R . .
B4 B 0.4845(5) 0.4345(4) 0.6818(3) 0.0497(14) Uani 1 1 d . . .
H4 H 0.5641 0.4436 0.7245 0.060 Uiso 1 1 calc R . .
B5 B 0.4765(5) 0.4526(4) 0.5950(3) 0.0480(14) Uani 1 1 d . . .
H5 H 0.5534 0.4753 0.5817 0.058 Uiso 1 1 calc R . .
B6 B 0.2345(5) 0.4126(4) 0.5550(4) 0.0560(16) Uani 1 1 d . . .
H6 H 0.1553 0.4053 0.5129 0.067 Uiso 1 1 calc R . .
B7 B 0.2403(5) 0.3976(4) 0.6418(4) 0.0573(16) Uani 1 1 d . . .
H7 H 0.1627 0.3817 0.6580 0.069 Uiso 1 1 calc R . .
B8 B 0.3676(5) 0.4675(4) 0.7196(4) 0.0569(16) Uani 1 1 d . . .
H8 H 0.3741 0.4970 0.7866 0.068 Uiso 1 1 calc R . .
B9 B 0.4386(5) 0.5269(4) 0.6813(4) 0.0543(16) Uani 1 1 d . . .
H9 H 0.4905 0.5950 0.7231 0.065 Uiso 1 1 calc R . .
B10 B 0.3578(5) 0.4942(4) 0.5783(4) 0.0518(15) Uani 1 1 d . . .
H10 H 0.3576 0.5384 0.5517 0.062 Uiso 1 1 calc R . .
B11 B 0.2900(5) 0.5035(5) 0.6571(4) 0.0619(18) Uani 1 1 d . . .
H11 H 0.2451 0.5560 0.6832 0.074 Uiso 1 1 calc R . .
C2 C 0.5316(5) 0.2711(4) 0.6359(4) 0.0685(16) Uani 1 1 d . . .
O2 O 0.5763(4) 0.2546(3) 0.6831(3) 0.0993(16) Uani 1 1 d . . .
C3 C 0.3663(5) 0.1719(4) 0.4938(3) 0.0604(14) Uani 1 1 d . . .
O3 O 0.3094(4) 0.1039(3) 0.4699(3) 0.0856(13) Uani 1 1 d . . .
C4 C 0.6196(5) 0.3419(4) 0.5523(3) 0.0581(14) Uani 1 1 d . . .
O4 O 0.7093(3) 0.3751(3) 0.5638(3) 0.0868(14) Uani 1 1 d . . .
N1 N 0.3786(3) 0.3326(3) 0.4480(2) 0.0435(10) Uani 1 1 d . . .
H1 H 0.427(4) 0.365(3) 0.441(3) 0.052 Uiso 1 1 d . . .
C5 C 0.3000(4) 0.2815(3) 0.3602(3) 0.0529(13) Uani 1 1 d . . .
C6 C 0.2570(5) 0.3486(4) 0.3400(3) 0.0665(16) Uani 1 1 d . . .
H6A H 0.2106 0.3761 0.3756 0.100 Uiso 1 1 calc R . .
H6B H 0.2135 0.3190 0.2829 0.100 Uiso 1 1 calc R . .
H6C H 0.3198 0.3932 0.3488 0.100 Uiso 1 1 calc R . .
C7 C 0.3734(5) 0.2369(4) 0.3053(3) 0.0793(19) Uani 1 1 d . . .
H7A H 0.4352 0.2811 0.3122 0.119 Uiso 1 1 calc R . .
H7B H 0.3297 0.2047 0.2481 0.119 Uiso 1 1 calc R . .
H7C H 0.4019 0.1967 0.3206 0.119 Uiso 1 1 calc R . .
C8 C 0.2008(5) 0.2142(4) 0.3514(4) 0.081(2) Uani 1 1 d . . .
H8A H 0.1559 0.2446 0.3870 0.122 Uiso 1 1 calc R . .
H8B H 0.2281 0.1738 0.3670 0.122 Uiso 1 1 calc R . .
H8C H 0.1558 0.1818 0.2946 0.122 Uiso 1 1 calc R . .
Au Au 0.550080(18) 0.174337(15) 0.449193(13) 0.05752(9) Uani 1 1 d . . .
Mo2 Mo 0.65741(3) 0.06694(3) 0.34100(2) 0.03976(11) Uani 1 1 d . . .
C11 C 0.8240(4) 0.0381(3) 0.3563(3) 0.0527(13) Uani 1 1 d . . .
B12 B 0.7225(5) -0.0596(4) 0.3188(4) 0.0583(16) Uani 1 1 d . . .
H12 H 0.6857 -0.0862 0.3543 0.070 Uiso 1 1 calc R . .
B13 B 0.6398(5) -0.0773(4) 0.2226(4) 0.0493(14) Uani 1 1 d . . .
H13 H 0.5507 -0.1138 0.1947 0.059 Uiso 1 1 calc R . .
B14 B 0.6988(5) 0.0156(4) 0.2083(4) 0.0499(14) Uani 1 1 d . . .
H14 H 0.6470 0.0380 0.1714 0.060 Uiso 1 1 calc R . .
B15 B 0.8159(5) 0.0877(4) 0.2951(4) 0.0519(15) Uani 1 1 d . . .
H15 H 0.8409 0.1585 0.3143 0.062 Uiso 1 1 calc R . .
B16 B 0.8643(6) -0.0599(5) 0.3158(5) 0.074(2) Uani 1 1 d . . .
H16 H 0.9180 -0.0822 0.3519 0.089 Uiso 1 1 calc R . .
B17 B 0.7503(6) -0.1329(4) 0.2279(5) 0.0669(19) Uani 1 1 d . . .
H17 H 0.7307 -0.2048 0.2050 0.080 Uiso 1 1 calc R . .
B18 B 0.7340(6) -0.0895(4) 0.1600(5) 0.0657(18) Uani 1 1 d . . .
H18 H 0.7022 -0.1335 0.0922 0.079 Uiso 1 1 calc R . .
B19 B 0.8419(6) 0.0102(5) 0.2045(4) 0.0648(18) Uani 1 1 d . . .
H19 H 0.8814 0.0307 0.1661 0.078 Uiso 1 1 calc R . .
B20 B 0.9214(6) 0.0301(5) 0.3018(5) 0.072(2) Uani 1 1 d . . .
H20 H 1.0111 0.0649 0.3290 0.086 Uiso 1 1 calc R . .
B21 B 0.8711(6) -0.0803(5) 0.2158(5) 0.074(2) Uani 1 1 d . . .
H21 H 0.9290 -0.1179 0.1846 0.089 Uiso 1 1 calc R . .
C12 C 0.5107(4) 0.0425(3) 0.2583(3) 0.0472(12) Uani 1 1 d . . .
O12 O 0.4304(3) 0.0297(2) 0.2110(2) 0.0650(10) Uani 1 1 d . . .
C13 C 0.6715(4) 0.1917(4) 0.3574(3) 0.0527(13) Uani 1 1 d . . .
O13 O 0.6820(4) 0.2570(3) 0.3570(3) 0.0739(11) Uani 1 1 d . . .
C14 C 0.5584(5) 0.0137(4) 0.3916(3) 0.0595(14) Uani 1 1 d . . .
O14 O 0.5074(4) -0.0267(3) 0.4121(3) 0.0838(13) Uani 1 1 d . . .
N11 N 0.8186(4) 0.0942(4) 0.4392(3) 0.0775(15) Uani 1 1 d . . .
H11A H 0.7800 0.0600 0.4600 0.093 Uiso 1 1 d . . .
C15 C 0.9001(6) 0.1665(5) 0.5136(4) 0.102(3) Uani 1 1 d . . .
C16 C 1.0094(6) 0.1422(5) 0.5311(5) 0.116(3) Uani 1 1 d . . .
H16A H 1.0349 0.1182 0.4815 0.174 Uiso 1 1 calc R . .
H16B H 0.9982 0.0986 0.5484 0.174 Uiso 1 1 calc R . .
H16C H 1.0648 0.1942 0.5746 0.174 Uiso 1 1 calc R . .
C17 C 0.8494(8) 0.2043(7) 0.5825(4) 0.142(4) Uani 1 1 d . . .
H17A H 0.7804 0.2172 0.5642 0.213 Uiso 1 1 calc R . .
H17B H 0.9004 0.2581 0.6273 0.213 Uiso 1 1 calc R . .
H17C H 0.8338 0.1626 0.6013 0.213 Uiso 1 1 calc R . .
C18 C 0.9314(7) 0.2456(5) 0.4927(5) 0.122(3) Uani 1 1 d . . .
H18A H 0.9658 0.2254 0.4474 0.182 Uiso 1 1 calc R . .
H18B H 0.9829 0.2962 0.5409 0.182 Uiso 1 1 calc R . .
H18C H 0.8640 0.2620 0.4773 0.182 Uiso 1 1 calc R . .
N21 N 0.1413(3) 0.6615(3) 0.9453(3) 0.0590(12) Uani 1 1 d . . .
P1 P 0.03585(10) 0.59877(8) 0.87262(7) 0.0391(3) Uani 1 1 d . . .
C21 C -0.0894(4) 0.6289(3) 0.9014(3) 0.0401(11) Uani 1 1 d . . .
C22 C -0.0878(4) 0.6764(3) 0.9846(3) 0.0565(14) Uani 1 1 d . . .
H22 H -0.0223 0.6908 1.0255 0.068 Uiso 1 1 calc R . .
C23 C -0.1814(5) 0.7025(4) 1.0075(4) 0.0678(16) Uani 1 1 d . . .
H23 H -0.1796 0.7335 1.0636 0.081 Uiso 1 1 calc R . .
C24 C -0.2779(5) 0.6828(3) 0.9474(4) 0.0622(15) Uani 1 1 d . . .
H24 H -0.3408 0.7019 0.9629 0.075 Uiso 1 1 calc R . .
C25 C -0.2815(4) 0.6353(4) 0.8650(4) 0.0588(14) Uani 1 1 d . . .
H25 H -0.3476 0.6209 0.8246 0.071 Uiso 1 1 calc R . .
C26 C -0.1885(4) 0.6090(3) 0.8418(3) 0.0527(13) Uani 1 1 d . . .
H26 H -0.1916 0.5773 0.7856 0.063 Uiso 1 1 calc R . .
C31 C 0.0339(4) 0.6042(3) 0.7793(3) 0.0480(12) Uani 1 1 d . . .
C32 C -0.0073(5) 0.5311(4) 0.7009(3) 0.0636(15) Uani 1 1 d . . .
H32 H -0.0344 0.4755 0.6944 0.076 Uiso 1 1 calc R . .
C33 C -0.0082(6) 0.5409(6) 0.6317(4) 0.092(2) Uani 1 1 d . . .
H33 H -0.0363 0.4917 0.5786 0.110 Uiso 1 1 calc R . .
C34 C 0.0322(7) 0.6226(9) 0.6415(6) 0.113(4) Uani 1 1 d . . .
H34 H 0.0313 0.6287 0.5948 0.136 Uiso 1 1 calc R . .
C35 C 0.0721(6) 0.6926(7) 0.7163(6) 0.108(3) Uani 1 1 d . . .
H35 H 0.1001 0.7475 0.7217 0.130 Uiso 1 1 calc R . .
C36 C 0.0735(5) 0.6862(4) 0.7875(4) 0.0739(18) Uani 1 1 d . . .
H36 H 0.1007 0.7365 0.8400 0.089 Uiso 1 1 calc R . .
C41 C 0.0274(4) 0.4851(3) 0.8457(3) 0.0410(11) Uani 1 1 d . . .
C42 C -0.0660(5) 0.4316(4) 0.8437(4) 0.0687(16) Uani 1 1 d . . .
H42 H -0.1283 0.4540 0.8559 0.082 Uiso 1 1 calc R . .
C43 C -0.0677(7) 0.3451(4) 0.8238(5) 0.090(2) Uani 1 1 d . . .
H43 H -0.1313 0.3090 0.8221 0.108 Uiso 1 1 calc R . .
C44 C 0.0250(7) 0.3120(4) 0.8066(4) 0.084(2) Uani 1 1 d . . .
H44 H 0.0245 0.2540 0.7945 0.101 Uiso 1 1 calc R . .
C45 C 0.1164(6) 0.3635(4) 0.8073(4) 0.0741(17) Uani 1 1 d . . .
H45 H 0.1781 0.3406 0.7943 0.089 Uiso 1 1 calc R . .
C46 C 0.1180(5) 0.4496(4) 0.8271(3) 0.0585(14) Uani 1 1 d . . .
H46 H 0.1817 0.4848 0.8281 0.070 Uiso 1 1 calc R . .
P2 P 0.25977(10) 0.71726(8) 1.00679(8) 0.0398(3) Uani 1 1 d . . .
C51 C 0.3362(4) 0.6526(3) 1.0369(3) 0.0439(11) Uani 1 1 d . . .
C52 C 0.2766(5) 0.5813(4) 1.0391(4) 0.0626(15) Uani 1 1 d . . .
H52 H 0.1983 0.5647 1.0208 0.075 Uiso 1 1 calc R . .
C53 C 0.3345(7) 0.5354(4) 1.0687(5) 0.084(2) Uani 1 1 d . . .
H53 H 0.2943 0.4878 1.0705 0.101 Uiso 1 1 calc R . .
C54 C 0.4492(7) 0.5578(5) 1.0953(4) 0.085(2) Uani 1 1 d . . .
H54 H 0.4871 0.5261 1.1150 0.103 Uiso 1 1 calc R . .
C55 C 0.5075(5) 0.6275(5) 1.0926(4) 0.084(2) Uani 1 1 d . . .
H55 H 0.5858 0.6434 1.1109 0.101 Uiso 1 1 calc R . .
C56 C 0.4525(5) 0.6746(4) 1.0631(4) 0.0649(16) Uani 1 1 d . . .
H56 H 0.4937 0.7213 1.0608 0.078 Uiso 1 1 calc R . .
C61 C 0.2426(4) 0.8054(3) 1.1005(3) 0.0421(11) Uani 1 1 d . . .
C62 C 0.2918(4) 0.8183(3) 1.1786(3) 0.0528(13) Uani 1 1 d . . .
H62 H 0.3401 0.7839 1.1842 0.063 Uiso 1 1 calc R . .
C63 C 0.2687(5) 0.8832(4) 1.2488(4) 0.0700(17) Uani 1 1 d . . .
H63 H 0.3005 0.8909 1.3010 0.084 Uiso 1 1 calc R . .
C64 C 0.2003(5) 0.9350(4) 1.2415(4) 0.0766(19) Uani 1 1 d . . .
H64 H 0.1863 0.9785 1.2889 0.092 Uiso 1 1 calc R . .
C65 C 0.1516(5) 0.9239(4) 1.1647(4) 0.0748(18) Uani 1 1 d . . .
H65 H 0.1054 0.9600 1.1601 0.090 Uiso 1 1 calc R . .
C66 C 0.1720(4) 0.8582(4) 1.0940(4) 0.0599(14) Uani 1 1 d . . .
H66 H 0.1379 0.8496 1.0418 0.072 Uiso 1 1 calc R . .
C71 C 0.3458(4) 0.7654(3) 0.9639(3) 0.0407(11) Uani 1 1 d . . .
C72 C 0.3460(5) 0.7164(3) 0.8813(3) 0.0598(14) Uani 1 1 d . . .
H72 H 0.3012 0.6588 0.8487 0.072 Uiso 1 1 calc R . .
C73 C 0.4119(5) 0.7520(4) 0.8468(4) 0.0687(16) Uani 1 1 d . . .
H73 H 0.4092 0.7195 0.7907 0.082 Uiso 1 1 calc R . .
C74 C 0.4807(5) 0.8352(4) 0.8955(4) 0.0713(17) Uani 1 1 d . . .
H74 H 0.5254 0.8591 0.8723 0.086 Uiso 1 1 calc R . .
C75 C 0.4850(6) 0.8843(4) 0.9787(4) 0.0741(18) Uani 1 1 d . . .
H75 H 0.5344 0.9401 1.0119 0.089 Uiso 1 1 calc R . .
C76 C 0.4155(5) 0.8503(3) 1.0124(3) 0.0598(15) Uani 1 1 d . . .
H76 H 0.4156 0.8843 1.0678 0.072 Uiso 1 1 calc R . .
C81 C 0.1556(10) 1.0960(6) 1.0253(6) 0.154(4) Uani 1 1 d . . .
H81A H 0.1059 1.0652 0.9693 0.185 Uiso 1 1 calc R . .
H81B H 0.2093 1.1449 1.0303 0.185 Uiso 1 1 calc R . .
Cl81 Cl 0.0774(3) 1.1386(2) 1.09383(17) 0.1562(11) Uani 1 1 d . . .
Cl82 Cl 0.2270(2) 1.0251(2) 1.0380(2) 0.1665(13) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 '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'
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
C2 Mo1 C3 82.4(2) . . y
C2 Mo1 C4 82.2(2) . . y
C3 Mo1 C4 125.2(2) . . y
C2 Mo1 C1 146.8(2) . . y
C3 Mo1 C1 110.4(2) . . y
C4 Mo1 C1 110.9(2) . . y
C2 Mo1 N1 175.84(19) . . y
C3 Mo1 N1 97.73(18) . . y
C4 Mo1 N1 94.39(19) . . y
C1 Mo1 N1 36.88(15) . . y
C2 Mo1 B2 113.9(2) . . y
C3 Mo1 B2 78.8(2) . . y
C4 Mo1 B2 154.0(2) . . y
C1 Mo1 B2 44.7(2) . . y
N1 Mo1 B2 70.16(18) . . y
C2 Mo1 B5 116.0(2) . . y
C3 Mo1 B5 154.6(2) . . y
C4 Mo1 B5 76.8(2) . . y
C1 Mo1 B5 44.67(18) . . y
N1 Mo1 B5 65.27(17) . . y
B2 Mo1 B5 77.6(2) . . y
C2 Mo1 B4 76.1(2) . . y
C3 Mo1 B4 136.6(2) . . y
C4 Mo1 B4 88.9(2) . . y
C1 Mo1 B4 73.91(19) . . y
N1 Mo1 B4 106.28(18) . . y
B2 Mo1 B4 76.2(2) . . ?
B5 Mo1 B4 44.2(2) . . ?
C2 Mo1 B3 74.5(2) . . y
C3 Mo1 B3 93.1(2) . . y
C4 Mo1 B3 131.8(2) . . y
C1 Mo1 B3 74.3(2) . . ?
N1 Mo1 B3 109.58(19) . . y
B2 Mo1 B3 44.4(2) . . ?
B5 Mo1 B3 76.6(2) . . ?
B4 Mo1 B3 45.0(2) . . ?
C2 Mo1 Au 82.19(16) . . y
C3 Mo1 Au 63.03(16) . . y
C4 Mo1 Au 62.91(15) . . y
C1 Mo1 Au 130.97(12) . . y
N1 Mo1 Au 94.15(10) . . y
B2 Mo1 Au 136.58(15) . . y
B5 Mo1 Au 133.35(15) . . y
B4 Mo1 Au 146.58(14) . . y
B3 Mo1 Au 148.79(17) . . y
N1 C1 B6 137.4(4) . . ?
N1 C1 B10 128.1(4) . . ?
B6 C1 B10 63.0(3) . . ?
N1 C1 B2 115.4(4) . . ?
B6 C1 B2 62.2(3) . . ?
B10 C1 B2 115.1(4) . . ?
N1 C1 B5 104.8(4) . . ?
B6 C1 B5 114.0(4) . . ?
B10 C1 B5 61.7(3) . . ?
B2 C1 B5 116.0(4) . . ?
N1 C1 Mo1 76.2(3) . . y
B6 C1 Mo1 131.5(4) . . ?
B10 C1 Mo1 131.4(3) . . ?
B2 C1 Mo1 72.0(3) . . ?
B5 C1 Mo1 72.0(3) . . ?
C1 B2 B7 103.5(4) . . ?
C1 B2 B6 58.1(3) . . ?
B7 B2 B6 60.3(4) . . ?
C1 B2 B3 104.7(4) . . ?
B7 B2 B3 61.5(3) . . ?
B6 B2 B3 110.3(4) . . ?
C1 B2 Mo1 63.3(2) . . ?
B7 B2 Mo1 124.5(4) . . ?
B6 B2 Mo1 119.3(4) . . ?
B3 B2 Mo1 70.3(3) . . ?
B2 B3 B8 104.6(5) . . ?
B2 B3 B7 57.3(3) . . ?
B8 B3 B7 59.0(3) . . ?
B2 B3 B4 106.6(4) . . ?
B8 B3 B4 58.1(3) . . ?
B7 B3 B4 105.0(5) . . ?
B2 B3 Mo1 65.3(3) . . ?
B8 B3 Mo1 118.2(4) . . ?
B7 B3 Mo1 116.5(4) . . ?
B4 B3 Mo1 67.1(2) . . ?
B8 B4 B5 105.2(4) . . ?
B8 B4 B9 58.7(4) . . ?
B5 B4 B9 58.2(3) . . ?
B8 B4 B3 59.6(3) . . ?
B5 B4 B3 108.4(4) . . ?
B9 B4 B3 107.1(4) . . ?
B8 B4 Mo1 120.2(3) . . ?
B5 B4 Mo1 65.8(2) . . ?
B9 B4 Mo1 118.4(3) . . ?
B3 B4 Mo1 67.9(3) . . ?
C1 B5 B9 104.7(4) . . ?
C1 B5 B10 59.0(3) . . ?
B9 B5 B10 61.5(3) . . ?
C1 B5 B4 104.2(4) . . ?
B9 B5 B4 60.9(3) . . ?
B10 B5 B4 110.8(4) . . ?
C1 B5 Mo1 63.3(2) . . ?
B9 B5 Mo1 124.6(4) . . ?
B10 B5 Mo1 120.4(3) . . ?
B4 B5 Mo1 70.0(3) . . ?
C1 B6 B7 103.6(4) . . ?
C1 B6 B11 104.0(4) . . ?
B7 B6 B11 59.4(4) . . ?
C1 B6 B2 59.7(3) . . ?
B7 B6 B2 58.7(4) . . ?
B11 B6 B2 107.2(5) . . ?
C1 B6 B10 59.2(3) . . ?
B7 B6 B10 108.1(4) . . ?
B11 B6 B10 60.2(4) . . ?
B2 B6 B10 109.9(4) . . ?
B2 B7 B11 109.9(5) . . ?
B2 B7 B6 61.0(3) . . ?
B11 B7 B6 60.5(4) . . ?
B2 B7 B8 108.8(4) . . ?
B11 B7 B8 60.4(4) . . ?
B6 B7 B8 108.6(5) . . ?
B2 B7 B3 61.2(3) . . ?
B11 B7 B3 110.4(4) . . ?
B6 B7 B3 110.7(4) . . ?
B8 B7 B3 60.4(3) . . ?
B9 B8 B11 60.2(4) . . ?
B9 B8 B4 61.1(3) . . ?
B11 B8 B4 109.5(4) . . ?
B9 B8 B7 107.6(4) . . ?
B11 B8 B7 58.8(4) . . ?
B4 B8 B7 109.6(4) . . ?
B9 B8 B3 111.1(4) . . ?
B11 B8 B3 109.2(4) . . ?
B4 B8 B3 62.3(3) . . ?
B7 B8 B3 60.6(3) . . ?
B5 B9 B8 108.6(4) . . ?
B5 B9 B11 108.2(4) . . ?
B8 B9 B11 60.7(4) . . ?
B5 B9 B4 60.9(3) . . ?
B8 B9 B4 60.2(3) . . ?
B11 B9 B4 109.3(5) . . ?
B5 B9 B10 60.1(3) . . ?
B8 B9 B10 109.1(4) . . ?
B11 B9 B10 60.1(3) . . ?
B4 B9 B10 109.7(4) . . ?
C1 B10 B5 59.3(3) . . ?
C1 B10 B11 102.3(4) . . ?
B5 B10 B11 106.1(4) . . ?
C1 B10 B6 57.9(3) . . ?
B5 B10 B6 107.9(4) . . ?
B11 B10 B6 59.2(3) . . ?
C1 B10 B9 102.6(4) . . ?
B5 B10 B9 58.4(3) . . ?
B11 B10 B9 59.2(3) . . ?
B6 B10 B9 106.5(4) . . ?
B7 B11 B6 60.1(4) . . ?
B7 B11 B9 108.3(5) . . ?
B6 B11 B9 108.8(4) . . ?
B7 B11 B8 60.7(4) . . ?
B6 B11 B8 108.6(5) . . ?
B9 B11 B8 59.1(4) . . ?
B7 B11 B10 109.0(4) . . ?
B6 B11 B10 60.5(3) . . ?
B9 B11 B10 60.7(3) . . ?
B8 B11 B10 108.3(4) . . ?
O2 C2 Mo1 178.5(6) . . y
O3 C3 Mo1 171.2(5) . . y
O3 C3 Au 116.6(4) . . y
Mo1 C3 Au 71.76(18) . . y
O4 C4 Mo1 169.7(5) . . y
O4 C4 Au 118.3(4) . . y
Mo1 C4 Au 71.57(17) . . y
C1 N1 C5 127.8(4) . . y
C1 N1 Mo1 66.9(2) . . y
C5 N1 Mo1 137.2(3) . . y
C7 C5 C8 111.5(5) . . ?
C7 C5 C6 111.0(5) . . ?
C8 C5 C6 109.5(5) . . ?
C7 C5 N1 104.6(4) . . ?
C8 C5 N1 112.5(4) . . ?
C6 C5 N1 107.7(4) . . ?
C14 Au C3 101.05(19) . . y
C14 Au C4 154.51(18) . . y
C3 Au C4 90.35(19) . . y
C14 Au C13 90.46(18) . . y
C3 Au C13 152.62(18) . . y
C4 Au C13 89.54(18) . . y
C14 Au Mo1 143.49(13) . . y
C3 Au Mo1 45.22(14) . . y
C4 Au Mo1 45.53(13) . . y
C13 Au Mo1 125.85(13) . . y
C14 Au Mo2 45.63(13) . . y
C3 Au Mo2 141.94(14) . . y
C4 Au Mo2 127.67(13) . . y
C13 Au Mo2 44.95(13) . . y
Mo1 Au Mo2 170.796(16) . . y
C12 Mo2 C13 82.0(2) . . y
C12 Mo2 C14 85.0(2) . . y
C13 Mo2 C14 124.6(2) . . y
C12 Mo2 C11 145.27(19) . . y
C13 Mo2 C11 110.5(2) . . y
C14 Mo2 C11 110.4(2) . . y
C12 Mo2 N11 177.07(19) . . y
C13 Mo2 N11 98.8(2) . . y
C14 Mo2 N11 92.2(2) . . y
C11 Mo2 N11 36.94(18) . . y
C12 Mo2 B15 113.1(2) . . ?
C13 Mo2 B15 77.4(2) . . ?
C14 Mo2 B15 154.5(2) . . ?
C11 Mo2 B15 44.7(2) . . ?
N11 Mo2 B15 69.8(2) . . ?
C12 Mo2 B12 114.2(2) . . ?
C13 Mo2 B12 154.4(2) . . ?
C14 Mo2 B12 78.2(2) . . ?
C11 Mo2 B12 45.0(2) . . ?
N11 Mo2 B12 66.0(2) . . ?
B15 Mo2 B12 78.0(2) . . ?
C12 Mo2 B14 74.1(2) . . ?
C13 Mo2 B14 90.8(2) . . ?
C14 Mo2 B14 136.0(2) . . ?
C11 Mo2 B14 73.5(2) . . ?
N11 Mo2 B14 108.7(2) . . ?
B15 Mo2 B14 44.0(2) . . ?
B12 Mo2 B14 76.0(2) . . ?
C12 Mo2 B13 74.7(2) . . ?
C13 Mo2 B13 134.0(2) . . ?
C14 Mo2 B13 92.5(2) . . ?
C11 Mo2 B13 73.8(2) . . ?
N11 Mo2 B13 106.4(2) . . ?
B15 Mo2 B13 76.3(2) . . ?
B12 Mo2 B13 43.8(2) . . ?
B14 Mo2 B13 45.0(2) . . ?
C12 Mo2 Au 80.88(13) . . y
C13 Mo2 Au 63.15(14) . . y
C14 Mo2 Au 61.67(16) . . y
C11 Mo2 Au 133.83(14) . . y
N11 Mo2 Au 96.98(13) . . y
B15 Mo2 Au 136.12(15) . . y
B12 Mo2 Au 136.09(17) . . y
B14 Mo2 Au 146.22(15) . . y
B13 Mo2 Au 145.94(14) . . y
N11 C11 B20 136.2(5) . . ?
N11 C11 B16 129.3(5) . . ?
B20 C11 B16 63.4(4) . . ?
N11 C11 B15 114.0(4) . . ?
B20 C11 B15 62.5(4) . . ?
B16 C11 B15 115.3(5) . . ?
N11 C11 B12 105.4(4) . . ?
B20 C11 B12 115.0(5) . . ?
B16 C11 B12 61.9(4) . . ?
B15 C11 B12 116.0(4) . . ?
N11 C11 Mo2 75.5(3) . . y
B20 C11 Mo2 132.1(4) . . ?
B16 C11 Mo2 131.4(4) . . ?
B15 C11 Mo2 71.9(3) . . ?
B12 C11 Mo2 71.9(3) . . ?
B17 B12 C11 104.0(4) . . ?
B17 B12 B16 60.6(4) . . ?
C11 B12 B16 58.3(4) . . ?
B17 B12 B13 61.7(4) . . ?
C11 B12 B13 104.3(4) . . ?
B16 B12 B13 110.4(5) . . ?
B17 B12 Mo2 125.5(4) . . ?
C11 B12 Mo2 63.2(3) . . ?
B16 B12 Mo2 119.6(4) . . ?
B13 B12 Mo2 70.6(3) . . ?
B18 B13 B12 105.1(5) . . ?
B18 B13 B17 59.1(4) . . ?
B12 B13 B17 57.7(4) . . ?
B18 B13 B14 59.4(3) . . ?
B12 B13 B14 107.3(4) . . ?
B17 B13 B14 106.6(4) . . ?
B18 B13 Mo2 119.4(4) . . ?
B12 B13 Mo2 65.6(3) . . ?
B17 B13 Mo2 117.6(4) . . ?
B14 B13 Mo2 67.0(2) . . ?
B15 B14 B18 105.8(4) . . ?
B15 B14 B19 58.0(3) . . ?
B18 B14 B19 59.6(4) . . ?
B15 B14 B13 108.5(4) . . ?
B18 B14 B13 58.0(3) . . ?
B19 B14 B13 106.3(4) . . ?
B15 B14 Mo2 65.9(3) . . ?
B18 B14 Mo2 119.1(4) . . ?
B19 B14 Mo2 118.0(4) . . ?
B13 B14 Mo2 68.0(2) . . ?
C11 B15 B19 103.3(4) . . ?
C11 B15 B14 103.9(4) . . ?
B19 B15 B14 61.9(4) . . ?
C11 B15 B20 57.9(4) . . ?
B19 B15 B20 60.5(4) . . ?
B14 B15 B20 110.4(4) . . ?
C11 B15 Mo2 63.4(2) . . ?
B19 B15 Mo2 125.1(4) . . ?
B14 B15 Mo2 70.1(3) . . ?
B20 B15 Mo2 119.4(4) . . ?
C11 B16 B21 103.1(5) . . ?
C11 B16 B17 103.4(5) . . ?
B21 B16 B17 59.9(4) . . ?
C11 B16 B12 59.8(3) . . ?
B21 B16 B12 106.8(5) . . ?
B17 B16 B12 58.3(4) . . ?
C11 B16 B20 57.9(4) . . ?
B21 B16 B20 60.2(4) . . ?
B17 B16 B20 108.2(6) . . ?
B12 B16 B20 108.8(5) . . ?
B12 B17 B18 107.7(5) . . ?
B12 B17 B21 109.0(5) . . ?
B18 B17 B21 60.8(4) . . ?
B12 B17 B16 61.0(4) . . ?
B18 B17 B16 108.4(5) . . ?
B21 B17 B16 60.0(4) . . ?
B12 B17 B13 60.6(4) . . ?
B18 B17 B13 59.5(4) . . ?
B21 B17 B13 109.4(5) . . ?
B16 B17 B13 109.9(5) . . ?
B17 B18 B13 61.4(4) . . ?
B17 B18 B21 59.7(4) . . ?
B13 B18 B21 110.1(5) . . ?
B17 B18 B19 107.9(5) . . ?
B13 B18 B19 110.8(4) . . ?
B21 B18 B19 59.3(4) . . ?
B17 B18 B14 110.9(5) . . ?
B13 B18 B14 62.6(3) . . ?
B21 B18 B14 109.2(5) . . ?
B19 B18 B14 60.6(4) . . ?
B15 B19 B21 109.4(5) . . ?
B15 B19 B20 60.9(4) . . ?
B21 B19 B20 60.6(4) . . ?
B15 B19 B18 107.7(4) . . ?
B21 B19 B18 60.2(4) . . ?
B20 B19 B18 108.2(5) . . ?
B15 B19 B14 60.1(3) . . ?
B21 B19 B14 109.2(5) . . ?
B20 B19 B14 109.4(4) . . ?
B18 B19 B14 59.8(3) . . ?
C11 B20 B19 103.2(4) . . ?
C11 B20 B15 59.6(3) . . ?
B19 B20 B15 58.6(4) . . ?
C11 B20 B21 102.9(5) . . ?
B19 B20 B21 59.6(4) . . ?
B15 B20 B21 106.8(5) . . ?
C11 B20 B16 58.7(4) . . ?
B19 B20 B16 107.2(5) . . ?
B15 B20 B16 109.0(5) . . ?
B21 B20 B16 59.2(4) . . ?
B17 B21 B16 60.1(4) . . ?
B17 B21 B19 108.6(5) . . ?
B16 B21 B19 108.6(5) . . ?
B17 B21 B18 59.5(4) . . ?
B16 B21 B18 107.5(5) . . ?
B19 B21 B18 60.5(4) . . ?
B17 B21 B20 108.7(5) . . ?
B16 B21 B20 60.7(4) . . ?
B19 B21 B20 59.8(4) . . ?
B18 B21 B20 107.9(5) . . ?
O12 C12 Mo2 178.0(5) . . y
O13 C13 Mo2 171.5(5) . . y
O13 C13 Au 115.9(4) . . y
Mo2 C13 Au 71.91(17) . . y
O14 C14 Mo2 170.1(5) . . y
O14 C14 Au 117.2(4) . . y
Mo2 C14 Au 72.70(18) . . y
C11 N11 C15 133.5(6) . . y
C11 N11 Mo2 67.6(3) . . y
C15 N11 Mo2 141.4(5) . . y
C17 C15 N11 111.2(7) . . ?
C17 C15 C16 116.8(7) . . ?
N11 C15 C16 112.0(6) . . ?
C17 C15 C18 104.6(7) . . ?
N11 C15 C18 106.2(6) . . ?
C16 C15 C18 105.0(7) . . ?
P1 N21 P2 169.7(4) . . ?
N21 P1 C41 111.2(2) . . ?
N21 P1 C31 113.2(2) . . ?
C41 P1 C31 106.7(2) . . ?
N21 P1 C21 109.9(2) . . ?
C41 P1 C21 109.2(2) . . ?
C31 P1 C21 106.4(2) . . ?
C22 C21 C26 118.0(5) . . ?
C22 C21 P1 120.3(4) . . ?
C26 C21 P1 121.6(4) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 119.8(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 120.3(5) . . ?
C25 C26 C21 120.8(5) . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 P1 122.9(4) . . ?
C36 C31 P1 117.9(5) . . ?
C31 C32 C33 119.5(6) . . ?
C34 C33 C32 120.1(8) . . ?
C35 C34 C33 120.6(7) . . ?
C34 C35 C36 121.3(8) . . ?
C31 C36 C35 119.2(7) . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 P1 122.6(4) . . ?
C46 C41 P1 119.3(4) . . ?
C41 C42 C43 120.4(6) . . ?
C44 C43 C42 119.9(6) . . ?
C45 C44 C43 120.1(6) . . ?
C44 C45 C46 119.9(6) . . ?
C45 C46 C41 121.5(6) . . ?
N21 P2 C51 112.3(2) . . ?
N21 P2 C71 112.5(2) . . ?
C51 P2 C71 107.4(2) . . ?
N21 P2 C61 109.3(2) . . ?
C51 P2 C61 106.8(2) . . ?
C71 P2 C61 108.3(2) . . ?
C56 C51 C52 118.9(5) . . ?
C56 C51 P2 122.2(4) . . ?
C52 C51 P2 118.7(4) . . ?
C53 C52 C51 119.3(6) . . ?
C54 C53 C52 121.6(6) . . ?
C55 C54 C53 119.0(6) . . ?
C54 C55 C56 121.0(6) . . ?
C55 C56 C51 120.2(5) . . ?
C62 C61 C66 119.0(5) . . ?
C62 C61 P2 122.1(4) . . ?
C66 C61 P2 118.8(4) . . ?
C61 C62 C63 119.8(5) . . ?
C64 C63 C62 120.6(6) . . ?
C63 C64 C65 120.5(6) . . ?
C64 C65 C66 119.5(6) . . ?
C61 C66 C65 120.6(6) . . ?
C72 C71 C76 118.9(4) . . ?
C72 C71 P2 119.7(4) . . ?
C76 C71 P2 121.4(4) . . ?
C73 C72 C71 120.8(5) . . ?
C74 C73 C72 119.6(5) . . ?
C73 C74 C75 120.8(5) . . ?
C74 C75 C76 119.6(5) . . ?
C75 C76 C71 120.2(5) . . ?
Cl82 C81 Cl81 115.2(5) . . ?
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 C2 2.033(7) . y
Mo1 C3 2.046(6) . y
Mo1 C4 2.059(6) . y
Mo1 C1 2.198(5) . y
Mo1 N1 2.319(4) . y
Mo1 B2 2.339(6) . y
Mo1 B5 2.340(6) . y
Mo1 B4 2.411(5) . y
Mo1 B3 2.424(6) . y
Mo1 Au 2.7377(9) . y
C1 N1 1.433(6) . y
C1 B6 1.699(7) . ?
C1 B10 1.723(8) . ?
C1 B2 1.729(8) . ?
C1 B5 1.729(7) . ?
B2 B7 1.731(8) . ?
B2 B6 1.772(9) . ?
B2 B3 1.804(8) . ?
B3 B8 1.804(9) . ?
B3 B7 1.808(9) . ?
B3 B4 1.852(9) . ?
B4 B8 1.775(8) . ?
B4 B5 1.788(8) . ?
B4 B9 1.789(9) . ?
B5 B9 1.738(8) . ?
B5 B10 1.770(8) . ?
B6 B7 1.759(9) . ?
B6 B11 1.764(8) . ?
B6 B10 1.787(9) . ?
B7 B11 1.745(10) . ?
B7 B8 1.780(8) . ?
B8 B9 1.747(9) . ?
B8 B11 1.774(9) . ?
B9 B11 1.766(9) . ?
B9 B10 1.794(8) . ?
B10 B11 1.782(9) . ?
C2 O2 1.134(7) . y
C3 O3 1.138(6) . y
C3 Au 2.569(6) . y
C4 O4 1.121(6) . y
C4 Au 2.569(6) . y
N1 C5 1.523(6) . y
C5 C7 1.508(7) . ?
C5 C8 1.517(7) . ?
C5 C6 1.520(7) . ?
Au C14 2.528(6) . y
Au C13 2.574(5) . y
Au Mo2 2.7422(8) . y
Mo2 C12 2.026(5) . y
Mo2 C13 2.038(6) . y
Mo2 C14 2.053(6) . y
Mo2 C11 2.195(5) . y
Mo2 N11 2.298(5) . y
Mo2 B15 2.335(6) . y
Mo2 B12 2.338(6) . y
Mo2 B14 2.405(5) . y
Mo2 B13 2.422(5) . y
C11 N11 1.427(7) . y
C11 B20 1.696(8) . ?
C11 B16 1.711(9) . ?
C11 B15 1.727(8) . ?
C11 B12 1.739(8) . ?
B12 B17 1.725(10) . ?
B12 B16 1.773(9) . ?
B12 B13 1.779(9) . ?
B13 B18 1.764(8) . ?
B13 B17 1.798(8) . ?
B13 B14 1.848(8) . ?
B14 B15 1.775(9) . ?
B14 B18 1.791(8) . ?
B14 B19 1.805(9) . ?
B15 B19 1.735(9) . ?
B15 B20 1.777(9) . ?
B16 B21 1.764(11) . ?
B16 B17 1.766(10) . ?
B16 B20 1.791(10) . ?
B17 B18 1.758(11) . ?
B17 B21 1.763(10) . ?
B18 B21 1.781(10) . ?
B18 B19 1.786(10) . ?
B19 B21 1.766(10) . ?
B19 B20 1.769(11) . ?
B20 B21 1.782(10) . ?
C12 O12 1.133(6) . y
C13 O13 1.136(6) . y
C14 O14 1.126(6) . y
N11 C15 1.454(8) . y
C15 C17 1.453(11) . ?
C15 C16 1.502(10) . ?
C15 C18 1.624(11) . ?
N21 P1 1.549(4) . ?
N21 P2 1.561(4) . ?
P1 C41 1.795(5) . ?
P1 C31 1.795(5) . ?
P1 C21 1.800(5) . ?
C21 C22 1.385(6) . ?
C21 C26 1.390(6) . ?
C22 C23 1.371(7) . ?
C23 C24 1.374(8) . ?
C24 C25 1.365(8) . ?
C25 C26 1.367(7) . ?
C31 C32 1.375(7) . ?
C31 C36 1.382(7) . ?
C32 C33 1.385(8) . ?
C33 C34 1.367(12) . ?
C34 C35 1.314(12) . ?
C35 C36 1.391(9) . ?
C41 C42 1.376(7) . ?
C41 C46 1.377(7) . ?
C42 C43 1.379(8) . ?
C43 C44 1.378(10) . ?
C44 C45 1.349(9) . ?
C45 C46 1.371(8) . ?
P2 C51 1.784(5) . ?
P2 C71 1.788(5) . ?
P2 C61 1.798(5) . ?
C51 C56 1.382(7) . ?
C51 C52 1.388(7) . ?
C52 C53 1.377(8) . ?
C53 C54 1.364(9) . ?
C54 C55 1.361(9) . ?
C55 C56 1.374(8) . ?
C61 C62 1.384(7) . ?
C61 C66 1.385(7) . ?
C62 C63 1.395(7) . ?
C63 C64 1.356(9) . ?
C64 C65 1.373(9) . ?
C65 C66 1.391(8) . ?
C71 C72 1.384(6) . ?
C71 C76 1.386(6) . ?
C72 C73 1.379(7) . ?
C73 C74 1.362(8) . ?
C74 C75 1.379(8) . ?
C75 C76 1.382(7) . ?
C81 Cl82 1.693(10) . ?
C81 Cl81 1.702(9) . ?
