#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323608.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_4323608
loop_
_publ_author_name
'Ferida S. McQuillan'
'Hongli Chen'
'Thomas A. Hamor'
'Christopher J. Jones'
'Keith Paxton'
_publ_section_title
;
 Hydrogen Bonding of CHCl3 to Coordinated Nitric Oxide in a Binuclear
 Metallomacrocycle and the Crystal Structures of
 anti-[Mo(NO){HB(3,5-Me2C3HN2)3}(2,7-O2C10H6)]2.2CHCl3.CH2Cl2,
 syn-[Mo(NO){HB(3,5-Me2C3HN2)3}(2,7-O2C10H6)]2.0.67CHCl3.2.7H2O, and
 syn-[Mo(NO){HB(3,5-Me2C3HN2)3}(2,7-O2C10H6)]2.3(CH3)2CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4458
_journal_page_last               4464
_journal_paper_doi               10.1021/ic9706820
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C53 H60 B2 Cl8 Mo2 N14 O6'
_chemical_formula_weight         1486.25
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                94.700(10)
_cell_angle_beta                 102.30(2)
_cell_angle_gamma                110.31(2)
_cell_formula_units_Z            1
_cell_length_a                   11.535(2)
_cell_length_b                   14.032(3)
_cell_length_c                   11.247(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1643.7(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5017
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.764
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             754
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1782
_refine_ls_wR_factor_obs         0.1588
_reflns_number_observed          3353
_reflns_number_total             5017
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706820_1.cif
_cod_data_source_block           structure_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0740P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1643.8(6)
_cod_database_code               4323608
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.14770(6) 0.31522(5) 0.09601(6) 0.0320(2) Uani 1 d . .
Cl1 Cl 0.4338(5) 0.2202(4) -0.2785(5) 0.181(3) Uani 1 d . .
Cl2 Cl 0.2677(4) 0.2082(3) -0.5082(3) 0.1153(13) Uani 1 d . .
Cl3 Cl 0.3864(3) 0.3963(3) -0.3355(4) 0.129(2) Uani 1 d . .
Cl4 Cl 0.5860(15) 0.0111(15) 0.6250(13) 0.263(10) Uani 0.50 d P .
Cl5 Cl 0.5834(23) 0.0823(14) 0.4580(25) 0.362(13) Uani 0.50 d P .
O1 O 0.1814(6) 0.2645(6) -0.1511(5) 0.070(2) Uani 1 d . .
O2 O 0.3189(4) 0.3443(4) 0.1933(5) 0.0398(13) Uani 1 d . .
O3 O 0.1517(4) 0.4543(4) 0.0741(5) 0.0362(12) Uani 1 d . .
N1 N 0.1684(6) 0.2837(5) -0.0500(6) 0.046(2) Uani 1 d . .
N2 N 0.1147(5) 0.3555(5) 0.2799(6) 0.0379(15) Uani 1 d . .
N3 N 0.0206(5) 0.2852(5) 0.3202(6) 0.0379(15) Uani 1 d . .
N4 N -0.0628(5) 0.2467(5) 0.0352(5) 0.0324(14) Uani 1 d . .
N5 N -0.1314(5) 0.1997(5) 0.1121(5) 0.0354(15) Uani 1 d . .
N6 N 0.1049(6) 0.1581(5) 0.1381(6) 0.042(2) Uani 1 d . .
N7 N 0.0215(6) 0.1227(5) 0.2107(6) 0.046(2) Uani 1 d . .
C1 C 0.2809(8) 0.5309(7) 0.3594(8) 0.061(3) Uani 1 d . .
H1A H 0.2990(8) 0.5209(7) 0.2809(8) 0.091 Uiso 1 calc R .
H1B H 0.3549(8) 0.5400(7) 0.4243(8) 0.091 Uiso 1 calc R .
H1C H 0.2595(8) 0.5910(7) 0.3670(8) 0.091 Uiso 1 calc R .
C2 C 0.1721(7) 0.4398(6) 0.3684(8) 0.046(2) Uani 1 d . .
C3 C 0.1169(8) 0.4241(7) 0.4667(7) 0.048(2) Uani 1 d . .
H3 H 0.1393(8) 0.4699(7) 0.5398(7) 0.058 Uiso 1 calc R .
C4 C 0.0209(7) 0.3258(7) 0.4339(7) 0.045(2) Uani 1 d . .
C5 C -0.0679(9) 0.2680(8) 0.5053(8) 0.070(3) Uani 1 d . .
H5A H -0.1232(9) 0.2018(8) 0.4572(8) 0.106 Uiso 1 calc R .
H5B H -0.1185(9) 0.3063(8) 0.5236(8) 0.106 Uiso 1 calc R .
H5C H -0.0191(9) 0.2589(8) 0.5810(8) 0.106 Uiso 1 calc R .
C6 C -0.1142(8) 0.2828(8) -0.1806(7) 0.060(3) Uani 1 d . .
H6A H -0.0229(8) 0.3131(8) -0.1657(7) 0.090 Uiso 1 calc R .
H6B H -0.1499(8) 0.3340(8) -0.1990(7) 0.090 Uiso 1 calc R .
H6C H -0.1484(8) 0.2270(8) -0.2493(7) 0.090 Uiso 1 calc R .
C7 C -0.1481(7) 0.2425(6) -0.0673(7) 0.041(2) Uani 1 d . .
C8 C -0.2741(8) 0.1933(7) -0.0574(7) 0.050(2) Uani 1 d . .
H8 H -0.3504(8) 0.1808(7) -0.1160(7) 0.060 Uiso 1 calc R .
C9 C -0.2585(6) 0.1689(6) 0.0557(7) 0.042(2) Uani 1 d . .
C10 C -0.3567(7) 0.1145(8) 0.1209(8) 0.063(3) Uani 1 d . .
H10A H -0.3145(7) 0.1087(8) 0.2018(8) 0.095 Uiso 1 calc R .
H10B H -0.4084(7) 0.0468(8) 0.0746(8) 0.095 Uiso 1 calc R .
H10C H -0.4100(7) 0.1530(8) 0.1281(8) 0.095 Uiso 1 calc R .
C11 C 0.2503(9) 0.0961(8) 0.0476(10) 0.069(3) Uani 1 d . .
H11A H 0.2690(9) 0.1595(8) 0.0155(10) 0.103 Uiso 1 calc R .
H11B H 0.2151(9) 0.0390(8) -0.0195(10) 0.103 Uiso 1 calc R .
H11C H 0.3276(9) 0.0948(8) 0.0989(10) 0.103 Uiso 1 calc R .
C12 C 0.1565(7) 0.0884(7) 0.1219(9) 0.051(2) Uani 1 d . .
C13 C 0.1070(9) 0.0071(7) 0.1827(8) 0.057(2) Uani 1 d . .
H13 H 0.1260(9) -0.0520(7) 0.1848(8) 0.068 Uiso 1 calc R .
C14 C 0.0247(8) 0.0321(6) 0.2390(8) 0.049(2) Uani 1 d . .
C15 C -0.0565(10) -0.0283(8) 0.3185(8) 0.074(3) Uani 1 d . .
H15A H -0.1045(10) 0.0095(8) 0.3447(8) 0.112 Uiso 1 calc R .
H15B H -0.0019(10) -0.0383(8) 0.3895(8) 0.112 Uiso 1 calc R .
H15C H -0.1144(10) -0.0941(8) 0.2712(8) 0.112 Uiso 1 calc R .
C16 C 0.4361(6) 0.3522(6) 0.1822(7) 0.035(2) Uani 1 d . .
C17 C 0.4797(6) 0.3817(6) 0.0819(6) 0.034(2) Uani 1 d . .
H17 H 0.4238(6) 0.3853(6) 0.0110(6) 0.040 Uiso 1 calc R .
C18 C 0.6141(6) 0.4073(6) 0.0869(7) 0.034(2) Uani 1 d . .
C19 C 0.6938(6) 0.3910(5) 0.1918(6) 0.031(2) Uani 1 d . .
C20 C 0.6392(7) 0.3517(6) 0.2851(7) 0.039(2) Uani 1 d . .
H20 H 0.6900(7) 0.3366(6) 0.3512(7) 0.047 Uiso 1 calc R .
C21 C 0.5169(7) 0.3343(6) 0.2846(7) 0.041(2) Uani 1 d . .
H21 H 0.4856(7) 0.3108(6) 0.3507(7) 0.050 Uiso 1 calc R .
C22 C 0.6635(7) 0.4536(6) -0.0080(7) 0.036(2) Uani 1 d . .
H22 H 0.6091(7) 0.4601(6) -0.0782(7) 0.044 Uiso 1 calc R .
C23 C 0.7934(6) 0.4887(6) 0.0054(6) 0.034(2) Uani 1 d . .
C24 C 0.8743(7) 0.4672(6) 0.1040(6) 0.036(2) Uani 1 d . .
H24 H 0.9606(7) 0.4848(6) 0.1075(6) 0.043 Uiso 1 calc R .
C25 C 0.8252(7) 0.4203(6) 0.1948(7) 0.040(2) Uani 1 d . .
H25 H 0.8796(7) 0.4074(6) 0.2597(7) 0.048 Uiso 1 calc R .
C26 C 0.3260(9) 0.2649(9) -0.3572(10) 0.079(3) Uani 1 d . .
H26 H 0.2533(9) 0.2448(9) -0.3202(10) 0.095 Uiso 1 calc R .
C27 C 0.6422 0.0675 0.5312 0.037(8) Uiso 0.25 d P .
C28 C 0.4834 0.0288 0.5091 0.036(7) Uiso 0.25 d P .
B1 B -0.0610(8) 0.1829(7) 0.2381(9) 0.040(2) Uani 1 d . .
H1 H -0.1242(8) 0.1423(7) 0.2788(9) 0.048 Uiso 1 calc R .
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'
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'
B B 0.0013 0.0007 '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'
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
N1 Mo1 O2 98.6(3) . . ?
N1 Mo1 O3 95.3(3) . . ?
O2 Mo1 O3 102.1(2) . . ?
N1 Mo1 N6 94.3(3) . . ?
O2 Mo1 N6 85.6(2) . . ?
O3 Mo1 N6 166.5(2) . . ?
N1 Mo1 N4 94.4(3) . . ?
O2 Mo1 N4 159.3(2) . . ?
O3 Mo1 N4 92.5(2) . . ?
N6 Mo1 N4 77.4(2) . . ?
N1 Mo1 N2 178.1(3) . . ?
O2 Mo1 N2 83.2(2) . . ?
O3 Mo1 N2 84.0(2) . . ?
N6 Mo1 N2 86.1(2) . . ?
N4 Mo1 N2 83.9(2) . . ?
C27 Cl4 C28 62.1(7) . 2_656 ?
C27 Cl4 C28 63.8(7) . . ?
C28 Cl4 C28 37.6(3) 2_656 . ?
C27 Cl4 Cl5 107.3(10) . 2_656 ?
C28 Cl4 Cl5 46.8(6) 2_656 2_656 ?
C28 Cl4 Cl5 52.5(7) . 2_656 ?
C27 Cl4 Cl5 24.1(7) . . ?
C28 Cl4 Cl5 46.5(7) 2_656 . ?
C28 Cl4 Cl5 39.7(6) . . ?
Cl5 Cl4 Cl5 86.5(7) 2_656 . ?
C27 Cl5 C28 85.3(11) . . ?
C27 Cl5 C28 68.3(9) . 2_656 ?
C28 Cl5 C28 39.6(3) . 2_656 ?
C27 Cl5 Cl4 124.0(12) . 2_656 ?
C28 Cl5 Cl4 51.3(8) . 2_656 ?
C28 Cl5 Cl4 55.7(7) 2_656 2_656 ?
C27 Cl5 Cl4 36.2(7) . . ?
C28 Cl5 Cl4 49.1(7) . . ?
C28 Cl5 Cl4 43.2(6) 2_656 . ?
Cl4 Cl5 Cl4 93.5(7) 2_656 . ?
C16 O2 Mo1 141.6(5) . . ?
C23 O3 Mo1 125.8(5) 2_665 . ?
O1 N1 Mo1 178.0(7) . . ?
C2 N2 N3 107.6(6) . . ?
C2 N2 Mo1 132.6(5) . . ?
N3 N2 Mo1 119.8(5) . . ?
C4 N3 N2 109.0(6) . . ?
C4 N3 B1 131.8(7) . . ?
N2 N3 B1 119.2(6) . . ?
C7 N4 N5 105.9(6) . . ?
C7 N4 Mo1 133.7(5) . . ?
N5 N4 Mo1 120.4(4) . . ?
N4 N5 C9 109.1(6) . . ?
N4 N5 B1 119.7(5) . . ?
C9 N5 B1 131.1(7) . . ?
C12 N6 N7 107.2(7) . . ?
C12 N6 Mo1 132.9(6) . . ?
N7 N6 Mo1 119.3(5) . . ?
C14 N7 N6 108.6(7) . . ?
C14 N7 B1 131.5(7) . . ?
N6 N7 B1 119.7(6) . . ?
N2 C2 C3 109.4(7) . . ?
N2 C2 C1 123.2(8) . . ?
C3 C2 C1 127.3(8) . . ?
C2 C3 C4 106.2(7) . . ?
N3 C4 C3 107.7(7) . . ?
N3 C4 C5 122.6(8) . . ?
C3 C4 C5 129.6(8) . . ?
N4 C7 C8 111.3(7) . . ?
N4 C7 C6 124.3(7) . . ?
C8 C7 C6 124.4(7) . . ?
C9 C8 C7 103.8(7) . . ?
C8 C9 N5 110.0(7) . . ?
C8 C9 C10 129.8(7) . . ?
N5 C9 C10 120.3(7) . . ?
N6 C12 C13 109.6(9) . . ?
N6 C12 C11 124.6(9) . . ?
C13 C12 C11 125.8(9) . . ?
C14 C13 C12 105.9(8) . . ?
N7 C14 C13 108.6(8) . . ?
N7 C14 C15 122.3(9) . . ?
C13 C14 C15 129.1(9) . . ?
O2 C16 C17 123.0(6) . . ?
O2 C16 C21 116.3(7) . . ?
C17 C16 C21 120.5(6) . . ?
C16 C17 C18 119.5(6) . . ?
C22 C18 C19 122.0(6) . . ?
C22 C18 C17 119.4(6) . . ?
C19 C18 C17 118.5(6) . . ?
C20 C19 C25 125.0(6) . . ?
C20 C19 C18 118.3(6) . . ?
C25 C19 C18 116.6(6) . . ?
C21 C20 C19 123.3(7) . . ?
C20 C21 C16 119.4(7) . . ?
C23 C22 C18 118.7(6) . . ?
O3 C23 C22 121.4(6) 2_665 . ?
O3 C23 C24 117.9(6) 2_665 . ?
C22 C23 C24 120.6(7) . . ?
C25 C24 C23 119.9(7) . . ?
C24 C25 C19 121.7(6) . . ?
Cl1 C26 Cl2 112.4(7) . . ?
Cl1 C26 Cl3 110.9(5) . . ?
Cl2 C26 Cl3 113.7(7) . . ?
Cl5 C27 Cl4 119.7(8) . . ?
Cl5 C27 C28 73.3(9) . 2_656 ?
Cl4 C27 C28 59.3(5) . 2_656 ?
Cl5 C27 C28 56.8(7) . . ?
Cl4 C27 C28 63.0(4) . . ?
C28 C27 C28 37.061(12) 2_656 . ?
C28 C28 Cl5 80.1(9) 2_656 . ?
C28 C28 Cl4 79.5(5) 2_656 2_656 ?
Cl5 C28 Cl4 82.0(11) . 2_656 ?
C28 C28 C27 78.26(2) 2_656 2_656 ?
Cl5 C28 C27 137.7(11) . 2_656 ?
Cl4 C28 C27 58.6(9) 2_656 2_656 ?
C28 C28 Cl5 60.3(8) 2_656 2_656 ?
Cl5 C28 Cl5 140.4(3) . 2_656 ?
Cl4 C28 Cl5 90.3(10) 2_656 2_656 ?
C27 C28 Cl5 38.4(11) 2_656 2_656 ?
C28 C28 Cl4 62.9(4) 2_656 . ?
Cl5 C28 Cl4 91.2(11) . . ?
Cl4 C28 Cl4 142.4(3) 2_656 . ?
C27 C28 Cl4 110.2(8) 2_656 . ?
Cl5 C28 Cl4 71.8(10) 2_656 . ?
C28 C28 C27 64.68(2) 2_656 . ?
Cl5 C28 C27 38.0(12) . . ?
Cl4 C28 C27 111.6(7) 2_656 . ?
C27 C28 C27 142.939(13) 2_656 . ?
Cl5 C28 C27 114.7(10) 2_656 . ?
Cl4 C28 C27 53.2(8) . . ?
N3 B1 N7 110.8(6) . . ?
N3 B1 N5 110.3(6) . . ?
N7 B1 N5 107.3(7) . . ?
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 N1 1.752(7) . ?
Mo1 O2 1.926(5) . ?
Mo1 O3 1.973(5) . ?
Mo1 N6 2.200(7) . ?
Mo1 N4 2.202(5) . ?
Mo1 N2 2.244(6) . ?
Cl1 C26 1.699(11) . ?
Cl2 C26 1.701(10) . ?
Cl3 C26 1.705(12) . ?
Cl4 C27 1.49(2) . ?
Cl4 C28 1.505(11) 2_656 ?
Cl4 C28 1.662(11) . ?
Cl4 Cl5 1.91(2) 2_656 ?
Cl4 Cl5 2.20(2) . ?
Cl5 C27 1.03(3) . ?
Cl5 C28 1.406(12) . ?
Cl5 C28 1.595(15) 2_656 ?
Cl5 Cl4 1.91(2) 2_656 ?
O1 N1 1.200(8) . ?
O2 C16 1.352(8) . ?
O3 C23 1.359(9) 2_665 ?
N2 C2 1.345(10) . ?
N2 N3 1.376(8) . ?
N3 C4 1.356(10) . ?
N3 B1 1.508(11) . ?
N4 C7 1.329(9) . ?
N4 N5 1.354(8) . ?
N5 C9 1.363(8) . ?
N5 B1 1.555(10) . ?
N6 C12 1.329(10) . ?
N6 N7 1.381(9) . ?
N7 C14 1.347(10) . ?
N7 B1 1.535(11) . ?
C1 C2 1.477(11) . ?
C2 C3 1.386(11) . ?
C3 C4 1.396(11) . ?
C4 C5 1.494(12) . ?
C6 C7 1.508(11) . ?
C7 C8 1.410(11) . ?
C8 C9 1.337(11) . ?
C9 C10 1.499(12) . ?
C11 C12 1.483(13) . ?
C12 C13 1.392(13) . ?
C13 C14 1.369(13) . ?
C14 C15 1.525(13) . ?
C16 C17 1.367(10) . ?
C16 C21 1.419(10) . ?
C17 C18 1.452(9) . ?
C18 C22 1.415(10) . ?
C18 C19 1.420(9) . ?
C19 C20 1.391(10) . ?
C19 C25 1.418(9) . ?
C20 C21 1.344(10) . ?
C22 C23 1.375(9) . ?
C23 O3 1.359(9) 2_665 ?
C23 C24 1.414(9) . ?
C24 C25 1.377(10) . ?
C27 C28 1.5464(5) 2_656 ?
C27 C28 1.6749(4) . ?
C28 C28 1.0310(2) 2_656 ?
C28 Cl4 1.505(11) 2_656 ?
C28 C27 1.5463(5) 2_656 ?
C28 Cl5 1.595(15) 2_656 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 Cl4 Cl5 C27 0.000(13) . . . . ?
C28 Cl4 Cl5 C27 -122.6(18) 2_656 . . . ?
C28 Cl4 Cl5 C27 -178.1(21) . . . . ?
Cl5 Cl4 Cl5 C27 -149.9(21) 2_656 . . . ?
C27 Cl4 Cl5 C28 178.1(21) . . . . ?
C28 Cl4 Cl5 C28 55.4(6) 2_656 . . . ?
C28 Cl4 Cl5 C28 0.000(7) . . . . ?
Cl5 Cl4 Cl5 C28 28.1(3) 2_656 . . . ?
C27 Cl4 Cl5 C28 122.6(18) . . . 2_656 ?
C28 Cl4 Cl5 C28 0.000(2) 2_656 . . 2_656 ?
C28 Cl4 Cl5 C28 -55.4(6) . . . 2_656 ?
Cl5 Cl4 Cl5 C28 -27.3(3) 2_656 . . 2_656 ?
C27 Cl4 Cl5 Cl4 149.9(21) . . . 2_656 ?
C28 Cl4 Cl5 Cl4 27.3(3) 2_656 . . 2_656 ?
C28 Cl4 Cl5 Cl4 -28.1(3) . . . 2_656 ?
Cl5 Cl4 Cl5 Cl4 0.002(2) 2_656 . . 2_656 ?
N1 Mo1 O2 C16 4.8(8) . . . . ?
O3 Mo1 O2 C16 -92.6(8) . . . . ?
N6 Mo1 O2 C16 98.5(8) . . . . ?
N4 Mo1 O2 C16 133.2(8) . . . . ?
N2 Mo1 O2 C16 -174.9(8) . . . . ?
N1 Mo1 O3 C23 -23.1(5) . . . 2_665 ?
O2 Mo1 O3 C23 76.9(5) . . . 2_665 ?
N6 Mo1 O3 C23 -158.6(8) . . . 2_665 ?
N4 Mo1 O3 C23 -117.7(5) . . . 2_665 ?
N2 Mo1 O3 C23 158.7(5) . . . 2_665 ?
O2 Mo1 N1 O1 -122.2(178) . . . . ?
O3 Mo1 N1 O1 -19.0(178) . . . . ?
N6 Mo1 N1 O1 151.6(178) . . . . ?
N4 Mo1 N1 O1 73.9(178) . . . . ?
N2 Mo1 N1 O1 48.7(232) . . . . ?
N1 Mo1 N2 C2 -114.9(82) . . . . ?
O2 Mo1 N2 C2 56.1(7) . . . . ?
O3 Mo1 N2 C2 -47.0(7) . . . . ?
N6 Mo1 N2 C2 142.1(8) . . . . ?
N4 Mo1 N2 C2 -140.2(8) . . . . ?
N1 Mo1 N2 N3 66.2(85) . . . . ?
O2 Mo1 N2 N3 -122.8(5) . . . . ?
O3 Mo1 N2 N3 134.1(5) . . . . ?
N6 Mo1 N2 N3 -36.8(5) . . . . ?
N4 Mo1 N2 N3 40.9(5) . . . . ?
C2 N2 N3 C4 -0.6(9) . . . . ?
Mo1 N2 N3 C4 178.6(5) . . . . ?
C2 N2 N3 B1 179.4(7) . . . . ?
Mo1 N2 N3 B1 -1.5(8) . . . . ?
N1 Mo1 N4 C7 -37.8(7) . . . . ?
O2 Mo1 N4 C7 -166.9(7) . . . . ?
O3 Mo1 N4 C7 57.7(7) . . . . ?
N6 Mo1 N4 C7 -131.3(7) . . . . ?
N2 Mo1 N4 C7 141.3(7) . . . . ?
N1 Mo1 N4 N5 145.0(6) . . . . ?
O2 Mo1 N4 N5 15.9(10) . . . . ?
O3 Mo1 N4 N5 -119.5(5) . . . . ?
N6 Mo1 N4 N5 51.5(5) . . . . ?
N2 Mo1 N4 N5 -35.8(5) . . . . ?
C7 N4 N5 C9 -1.1(8) . . . . ?
Mo1 N4 N5 C9 176.8(5) . . . . ?
C7 N4 N5 B1 175.1(7) . . . . ?
Mo1 N4 N5 B1 -7.0(9) . . . . ?
N1 Mo1 N6 C12 42.9(8) . . . . ?
O2 Mo1 N6 C12 -55.4(8) . . . . ?
O3 Mo1 N6 C12 178.5(8) . . . . ?
N4 Mo1 N6 C12 136.5(8) . . . . ?
N2 Mo1 N6 C12 -138.9(8) . . . . ?
N1 Mo1 N6 N7 -147.9(5) . . . . ?
O2 Mo1 N6 N7 113.7(5) . . . . ?
O3 Mo1 N6 N7 -12.3(13) . . . . ?
N4 Mo1 N6 N7 -54.4(5) . . . . ?
N2 Mo1 N6 N7 30.2(5) . . . . ?
C12 N6 N7 C14 0.7(9) . . . . ?
Mo1 N6 N7 C14 -171.0(5) . . . . ?
C12 N6 N7 B1 -175.5(7) . . . . ?
Mo1 N6 N7 B1 12.8(9) . . . . ?
N3 N2 C2 C3 0.7(9) . . . . ?
Mo1 N2 C2 C3 -178.3(5) . . . . ?
N3 N2 C2 C1 178.2(8) . . . . ?
Mo1 N2 C2 C1 -0.8(13) . . . . ?
N2 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C4 -178.0(9) . . . . ?
N2 N3 C4 C3 0.2(9) . . . . ?
B1 N3 C4 C3 -179.7(7) . . . . ?
N2 N3 C4 C5 -178.6(8) . . . . ?
B1 N3 C4 C5 1.5(13) . . . . ?
C2 C3 C4 N3 0.2(9) . . . . ?
C2 C3 C4 C5 178.9(9) . . . . ?
N5 N4 C7 C8 0.7(9) . . . . ?
Mo1 N4 C7 C8 -176.8(5) . . . . ?
N5 N4 C7 C6 -177.9(8) . . . . ?
Mo1 N4 C7 C6 4.6(12) . . . . ?
N4 C7 C8 C9 0.0(9) . . . . ?
C6 C7 C8 C9 178.6(8) . . . . ?
C7 C8 C9 N5 -0.6(9) . . . . ?
C7 C8 C9 C10 -179.5(9) . . . . ?
N4 N5 C9 C8 1.1(9) . . . . ?
B1 N5 C9 C8 -174.5(8) . . . . ?
N4 N5 C9 C10 -179.9(7) . . . . ?
B1 N5 C9 C10 4.5(13) . . . . ?
N7 N6 C12 C13 0.3(9) . . . . ?
Mo1 N6 C12 C13 170.5(5) . . . . ?
N7 N6 C12 C11 179.1(8) . . . . ?
Mo1 N6 C12 C11 -10.8(14) . . . . ?
N6 C12 C13 C14 -1.2(10) . . . . ?
C11 C12 C13 C14 180.0(9) . . . . ?
N6 N7 C14 C13 -1.5(9) . . . . ?
B1 N7 C14 C13 174.1(8) . . . . ?
N6 N7 C14 C15 -180.0(7) . . . . ?
B1 N7 C14 C15 -4.4(14) . . . . ?
C12 C13 C14 N7 1.7(10) . . . . ?
C12 C13 C14 C15 -180.0(8) . . . . ?
Mo1 O2 C16 C17 29.3(12) . . . . ?
Mo1 O2 C16 C21 -154.5(6) . . . . ?
O2 C16 C17 C18 168.3(7) . . . . ?
C21 C16 C17 C18 -7.8(11) . . . . ?
C16 C17 C18 C22 -169.8(7) . . . . ?
C16 C17 C18 C19 6.2(11) . . . . ?
C22 C18 C19 C20 175.6(7) . . . . ?
C17 C18 C19 C20 -0.3(10) . . . . ?
C22 C18 C19 C25 -2.1(11) . . . . ?
C17 C18 C19 C25 -178.0(7) . . . . ?
C25 C19 C20 C21 173.2(8) . . . . ?
C18 C19 C20 C21 -4.3(12) . . . . ?
C19 C20 C21 C16 2.8(12) . . . . ?
O2 C16 C21 C20 -172.9(7) . . . . ?
C17 C16 C21 C20 3.4(11) . . . . ?
C19 C18 C22 C23 -3.6(11) . . . . ?
C17 C18 C22 C23 172.2(7) . . . . ?
C18 C22 C23 O3 -171.2(7) . . . 2_665 ?
C18 C22 C23 C24 8.1(11) . . . . ?
O3 C23 C24 C25 172.5(7) 2_665 . . . ?
C22 C23 C24 C25 -6.9(11) . . . . ?
C23 C24 C25 C19 0.9(12) . . . . ?
C20 C19 C25 C24 -174.1(8) . . . . ?
C18 C19 C25 C24 3.5(11) . . . . ?
C28 Cl5 C27 Cl4 -1.5(16) . . . . ?
C28 Cl5 C27 Cl4 -38.4(11) 2_656 . . . ?
Cl4 Cl5 C27 Cl4 -37.1(24) 2_656 . . . ?
Cl4 Cl5 C27 Cl4 0.000(7) . . . . ?
C28 Cl5 C27 C28 36.9(5) . . . 2_656 ?
C28 Cl5 C27 C28 0.000(1) 2_656 . . 2_656 ?
Cl4 Cl5 C27 C28 1.3(13) 2_656 . . 2_656 ?
Cl4 Cl5 C27 C28 38.4(11) . . . 2_656 ?
C28 Cl5 C27 C28 0.000(5) . . . . ?
C28 Cl5 C27 C28 -36.9(5) 2_656 . . . ?
Cl4 Cl5 C27 C28 -35.6(10) 2_656 . . . ?
Cl4 Cl5 C27 C28 1.5(16) . . . . ?
C28 Cl4 C27 Cl5 43.7(15) 2_656 . . . ?
C28 Cl4 C27 Cl5 1.4(15) . . . . ?
Cl5 Cl4 C27 Cl5 31.6(22) 2_656 . . . ?
Cl5 Cl4 C27 Cl5 0.000(8) . . . . ?
C28 Cl4 C27 C28 0.0 2_656 . . 2_656 ?
C28 Cl4 C27 C28 -42.4(2) . . . 2_656 ?
Cl5 Cl4 C27 C28 -12.2(8) 2_656 . . 2_656 ?
Cl5 Cl4 C27 C28 -43.7(15) . . . 2_656 ?
C28 Cl4 C27 C28 42.4(2) 2_656 . . . ?
C28 Cl4 C27 C28 0.000(3) . . . . ?
Cl5 Cl4 C27 C28 30.2(8) 2_656 . . . ?
Cl5 Cl4 C27 C28 -1.4(15) . . . . ?
C27 Cl5 C28 C28 -61.1(11) . . . 2_656 ?
C28 Cl5 C28 C28 0.000(6) 2_656 . . 2_656 ?
Cl4 Cl5 C28 C28 80.6(5) 2_656 . . 2_656 ?
Cl4 Cl5 C28 C28 -62.3(5) . . . 2_656 ?
C27 Cl5 C28 Cl4 -141.8(13) . . . 2_656 ?
C28 Cl5 C28 Cl4 -80.6(5) 2_656 . . 2_656 ?
Cl4 Cl5 C28 Cl4 0.000(3) 2_656 . . 2_656 ?
Cl4 Cl5 C28 Cl4 -142.9(3) . . . 2_656 ?
C27 Cl5 C28 C27 -121.3(14) . . . 2_656 ?
C28 Cl5 C28 C27 -60.1(13) 2_656 . . 2_656 ?
Cl4 Cl5 C28 C27 20.5(15) 2_656 . . 2_656 ?
Cl4 Cl5 C28 C27 -122.4(14) . . . 2_656 ?
C27 Cl5 C28 Cl5 -61.1(11) . . . 2_656 ?
C28 Cl5 C28 Cl5 0.0 2_656 . . 2_656 ?
Cl4 Cl5 C28 Cl5 80.6(5) 2_656 . . 2_656 ?
Cl4 Cl5 C28 Cl5 -62.3(5) . . . 2_656 ?
C27 Cl5 C28 Cl4 1.1(12) . . . . ?
C28 Cl5 C28 Cl4 62.3(5) 2_656 . . . ?
Cl4 Cl5 C28 Cl4 142.9(3) 2_656 . . . ?
Cl4 Cl5 C28 Cl4 0.000(6) . . . . ?
C27 Cl5 C28 C27 0.000(8) . . . . ?
C28 Cl5 C28 C27 61.1(11) 2_656 . . . ?
Cl4 Cl5 C28 C27 141.8(13) 2_656 . . . ?
Cl4 Cl5 C28 C27 -1.1(12) . . . . ?
C27 Cl4 C28 C28 77.4(4) . . . 2_656 ?
C28 Cl4 C28 C28 0.000(5) 2_656 . . 2_656 ?
Cl5 Cl4 C28 C28 -65.3(8) 2_656 . . 2_656 ?
Cl5 Cl4 C28 C28 78.3(9) . . . 2_656 ?
C27 Cl4 C28 Cl5 -0.9(9) . . . . ?
C28 Cl4 C28 Cl5 -78.3(9) 2_656 . . . ?
Cl5 Cl4 C28 Cl5 -143.6(4) 2_656 . . . ?
Cl5 Cl4 C28 Cl5 0.000(5) . . . . ?
C27 Cl4 C28 Cl4 77.4(4) . . . 2_656 ?
C28 Cl4 C28 Cl4 0.003(2) 2_656 . . 2_656 ?
Cl5 Cl4 C28 Cl4 -65.3(8) 2_656 . . 2_656 ?
Cl5 Cl4 C28 Cl4 78.3(9) . . . 2_656 ?
C27 Cl4 C28 C27 141.9(3) . . . 2_656 ?
C28 Cl4 C28 C27 64.4(6) 2_656 . . 2_656 ?
Cl5 Cl4 C28 C27 -0.9(9) 2_656 . . 2_656 ?
Cl5 Cl4 C28 C27 142.7(9) . . . 2_656 ?
C27 Cl4 C28 Cl5 142.7(9) . . . 2_656 ?
C28 Cl4 C28 Cl5 65.3(8) 2_656 . . 2_656 ?
Cl5 Cl4 C28 Cl5 0.000(2) 2_656 . . 2_656 ?
Cl5 Cl4 C28 Cl5 143.6(4) . . . 2_656 ?
C27 Cl4 C28 C27 0.000(3) . . . . ?
C28 Cl4 C28 C27 -77.4(4) 2_656 . . . ?
Cl5 Cl4 C28 C27 -142.7(9) 2_656 . . . ?
Cl5 Cl4 C28 C27 0.9(9) . . . . ?
Cl5 C27 C28 C28 107.4(15) . . . 2_656 ?
Cl4 C27 C28 C28 -74.1(6) . . . 2_656 ?
C28 C27 C28 C28 0.0 2_656 . . 2_656 ?
Cl5 C27 C28 Cl5 0.000(8) . . . . ?
Cl4 C27 C28 Cl5 178.6(15) . . . . ?
C28 C27 C28 Cl5 -107.4(15) 2_656 . . . ?
Cl5 C27 C28 Cl4 41.2(15) . . . 2_656 ?
Cl4 C27 C28 Cl4 -140.2(5) . . . 2_656 ?
C28 C27 C28 Cl4 -66.1(8) 2_656 . . 2_656 ?
Cl5 C27 C28 C27 107.4(15) . . . 2_656 ?
Cl4 C27 C28 C27 -74.1(6) . . . 2_656 ?
C28 C27 C28 C27 0.0 2_656 . . 2_656 ?
Cl5 C27 C28 Cl5 142.1(9) . . . 2_656 ?
Cl4 C27 C28 Cl5 -39.3(11) . . . 2_656 ?
C28 C27 C28 Cl5 34.7(10) 2_656 . . 2_656 ?
Cl5 C27 C28 Cl4 -178.6(15) . . . . ?
Cl4 C27 C28 Cl4 0.000(3) . . . . ?
C28 C27 C28 Cl4 74.1(6) 2_656 . . . ?
C4 N3 B1 N7 -119.8(9) . . . . ?
N2 N3 B1 N7 60.2(9) . . . . ?
C4 N3 B1 N5 121.5(9) . . . . ?
N2 N3 B1 N5 -58.4(8) . . . . ?
C14 N7 B1 N3 116.5(9) . . . . ?
N6 N7 B1 N3 -68.3(9) . . . . ?
C14 N7 B1 N5 -123.0(9) . . . . ?
N6 N7 B1 N5 52.1(9) . . . . ?
N4 N5 B1 N3 64.9(9) . . . . ?
C9 N5 B1 N3 -119.9(8) . . . . ?
N4 N5 B1 N7 -55.9(9) . . . . ?
C9 N5 B1 N7 119.3(8) . . . . ?
