#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323609.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_4323609
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            'C50.67 H62.08 B2 Cl2 Mo2 N14 O8.71'
_chemical_formula_weight         1290.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.770(7)
_cell_length_b                   26.600(10)
_cell_length_c                   11.334(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7060(4)
_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    0.1006
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9035
_diffrn_reflns_theta_max         23.55
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2647
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1634P)²+4.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2439
_refine_ls_wR_factor_obs         0.2334
_reflns_number_observed          7598
_reflns_number_total             9035
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706820_2.cif
_cod_data_source_block           structure_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1634P)^2^+4.2400P] 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^)+( 0.1634P)^2^+4.2400P] 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        7060.4(42)
_cod_database_code               4323609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Mo1A Mo 0.89089(3) -0.09384(2) 0.19884(5) 0.0493(2) Uani 1 d . .
O1A O 0.9541(3) -0.1794(2) 0.3250(5) 0.088(2) Uani 1 d . .
O2A O 0.8843(2) -0.1160(2) 0.0324(4) 0.0549(11) Uani 1 d . .
O3A O 0.8165(2) -0.1140(2) 0.2312(4) 0.0607(12) Uani 1 d . .
N1A N 0.9278(3) -0.1451(2) 0.2713(5) 0.062(2) Uani 1 d . .
N2A N 0.8445(2) -0.0268(2) 0.1148(5) 0.0513(13) Uani 1 d . .
N3A N 0.8658(2) 0.0206(2) 0.1398(5) 0.0522(13) Uani 1 d . .
N4A N 0.9045(2) -0.0467(2) 0.3594(5) 0.0531(13) Uani 1 d . .
N5A N 0.9145(2) 0.0041(2) 0.3497(5) 0.0538(14) Uani 1 d . .
N6A N 0.9688(2) -0.0539(2) 0.1791(5) 0.0552(14) Uani 1 d . .
N7A N 0.9697(2) -0.0012(2) 0.1821(5) 0.0524(13) Uani 1 d . .
C1A C 0.7582(3) -0.0647(3) -0.0117(8) 0.077(2) Uani 1 d . .
H1A H 0.7753(3) -0.0953(3) 0.0220(8) 0.116 Uiso 1 calc R .
H1B H 0.7535(3) -0.0663(3) -0.0974(8) 0.116 Uiso 1 calc R .
H1C H 0.7216(3) -0.0604(3) 0.0119(8) 0.116 Uiso 1 calc R .
C2A C 0.7959(3) -0.0211(3) 0.0328(6) 0.059(2) Uani 1 d . .
C3A C 0.7877(3) 0.0296(3) 0.0071(7) 0.064(2) Uani 1 d . .
H3A H 0.7579(3) 0.0436(3) -0.0467(7) 0.077 Uiso 1 calc R .
C4A C 0.8313(3) 0.0550(3) 0.0750(7) 0.064(2) Uani 1 d . .
C5A C 0.8426(4) 0.1102(3) 0.0852(9) 0.092(3) Uani 1 d . .
H5A H 0.8772(4) 0.1161(3) 0.1411(9) 0.138 Uiso 1 calc R .
H5B H 0.8113(4) 0.1266(3) 0.1129(9) 0.138 Uiso 1 calc R .
H5C H 0.8466(4) 0.1234(3) 0.0083(9) 0.138 Uiso 1 calc R .
C6A C 0.8953(4) -0.1081(3) 0.5214(7) 0.074(2) Uani 1 d . .
H6A H 0.8895(4) -0.1314(3) 0.4557(7) 0.110 Uiso 1 calc R .
H6B H 0.8619(4) -0.1075(3) 0.5588(7) 0.110 Uiso 1 calc R .
H6C H 0.9277(4) -0.1184(3) 0.5789(7) 0.110 Uiso 1 calc R .
C7A C 0.9055(3) -0.0571(3) 0.4764(6) 0.058(2) Uani 1 d . .
C8A C 0.9159(3) -0.0118(3) 0.5411(7) 0.064(2) Uani 1 d . .
H8A H 0.9180(3) -0.0076(3) 0.6232(7) 0.076 Uiso 1 calc R .
C9A C 0.9222(3) 0.0244(3) 0.4596(6) 0.058(2) Uani 1 d . .
C10A C 0.9341(4) 0.0803(3) 0.4828(8) 0.081(2) Uani 1 d . .
H10A H 0.9364(4) 0.0969(3) 0.4086(8) 0.122 Uiso 1 calc R .
H10B H 0.9696(4) 0.0843(3) 0.5369(8) 0.122 Uiso 1 calc R .
H10C H 0.9038(4) 0.0949(3) 0.5176(8) 0.122 Uiso 1 calc R .
C11A C 1.0336(3) -0.1225(3) 0.1401(8) 0.080(2) Uani 1 d . .
H11A H 1.0025(3) -0.1430(3) 0.1566(8) 0.120 Uiso 1 calc R .
H11B H 1.0674(3) -0.1301(3) 0.1968(8) 0.120 Uiso 1 calc R .
H11C H 1.0403(3) -0.1293(3) 0.0606(8) 0.120 Uiso 1 calc R .
C12A C 1.0189(3) -0.0689(3) 0.1500(6) 0.059(2) Uani 1 d . .
C13A C 1.0504(3) -0.0264(3) 0.1340(6) 0.065(2) Uani 1 d . .
H13A H 1.0866(3) -0.0261(3) 0.1132(6) 0.078 Uiso 1 calc R .
C14A C 1.0191(3) 0.0151(3) 0.1541(6) 0.059(2) Uani 1 d . .
C15A C 1.0338(4) 0.0692(3) 0.1523(7) 0.080(2) Uani 1 d . .
H15A H 1.0024(4) 0.0889(3) 0.1701(7) 0.120 Uiso 1 calc R .
H15B H 1.0413(4) 0.0781(3) 0.0744(7) 0.120 Uiso 1 calc R .
H15C H 1.0671(4) 0.0757(3) 0.2112(7) 0.120 Uiso 1 calc R .
C16A C 0.8854(3) -0.1596(2) -0.0286(6) 0.051(2) Uani 1 d . .
C17A C 0.9066(3) -0.2040(2) 0.0244(6) 0.051(2) Uani 1 d . .
H17A H 0.9281(3) -0.2035(2) 0.1011(6) 0.062 Uiso 1 calc R .
C18A C 0.8961(4) -0.2500 -0.0364(9) 0.050(2) Uani 1 d S .
C19A C 0.8660(5) -0.2500 -0.1588(9) 0.059(2) Uani 1 d S .
C20A C 0.8505(3) -0.2029(3) -0.2126(7) 0.065(2) Uani 1 d . .
H20A H 0.8337(3) -0.2018(3) -0.2929(7) 0.078 Uiso 1 calc R .
C21A C 0.8594(3) -0.1594(2) -0.1504(6) 0.059(2) Uani 1 d . .
H21A H 0.8482(3) -0.1291(2) -0.1882(6) 0.071 Uiso 1 calc R .
C22A C 0.7989(3) -0.1587(2) 0.2704(7) 0.058(2) Uani 1 d . .
C23A C 0.8119(3) -0.2032(2) 0.2226(7) 0.059(2) Uani 1 d . .
H23A H 0.8318(3) -0.2030(2) 0.1586(7) 0.070 Uiso 1 calc R .
C24A C 0.7961(4) -0.2500 0.2678(9) 0.058(2) Uani 1 d S .
C25A C 0.7618(5) -0.2500 0.3587(10) 0.064(3) Uani 1 d S .
C26A C 0.7473(4) -0.2029(3) 0.4033(8) 0.078(3) Uani 1 d . .
H26A H 0.7257(4) -0.2021(3) 0.4645(8) 0.093 Uiso 1 calc R .
C27A C 0.7638(3) -0.1589(3) 0.3598(8) 0.071(2) Uani 1 d . .
H27A H 0.7520(3) -0.1286(3) 0.3886(8) 0.085 Uiso 1 calc R .
B1A B 0.9224(4) 0.0268(3) 0.2290(7) 0.055(2) Uani 1 d . .
H1A H 0.9321(4) 0.0625(3) 0.2390(7) 0.067 Uiso 1 calc R .
Mo1B Mo 0.64775(3) 0.09176(2) 0.66148(6) 0.0567(3) Uani 1 d . .
O1B O 0.5621(2) 0.1733(2) 0.6505(6) 0.089(2) Uani 1 d . .
O2B O 0.6902(2) 0.1155(2) 0.5385(5) 0.0634(13) Uani 1 d . .
O3B O 0.6974(2) 0.1141(2) 0.8088(5) 0.0641(13) Uani 1 d . .
N1B N 0.5975(2) 0.1412(2) 0.6540(6) 0.068(2) Uani 1 d . .
N2B N 0.7096(2) 0.0277(2) 0.6734(6) 0.060(2) Uani 1 d . .
N3B N 0.6900(2) -0.0213(2) 0.6620(6) 0.062(2) Uani 1 d . .
N4B N 0.6017(2) 0.0436(2) 0.7707(6) 0.066(2) Uani 1 d . .
N5B N 0.6061(2) -0.0080(2) 0.7618(6) 0.067(2) Uani 1 d . .
N6B N 0.5956(2) 0.0459(2) 0.5263(6) 0.066(2) Uani 1 d . .
N7B N 0.5936(2) -0.0065(2) 0.5398(6) 0.065(2) Uani 1 d . .
C1B C 0.8035(3) 0.0721(3) 0.6949(8) 0.078(2) Uani 1 d . .
H1D H 0.7798(3) 0.1012(3) 0.6967(8) 0.118 Uiso 1 calc R .
H1E H 0.8238(3) 0.0747(3) 0.6288(8) 0.118 Uiso 1 calc R .
H1F H 0.8304(3) 0.0701(3) 0.7684(8) 0.118 Uiso 1 calc R .
C2B C 0.7667(3) 0.0252(3) 0.6805(7) 0.061(2) Uani 1 d . .
C3B C 0.7837(3) -0.0247(3) 0.6739(8) 0.068(2) Uani 1 d . .
H3B H 0.8207(3) -0.0365(3) 0.6776(8) 0.082 Uiso 1 calc R .
C4B C 0.7338(3) -0.0533(3) 0.6604(7) 0.066(2) Uani 1 d . .
C5B C 0.7257(4) -0.1084(3) 0.6486(8) 0.077(2) Uani 1 d . .
H5D H 0.6858(4) -0.1162(3) 0.6407(8) 0.115 Uiso 1 calc R .
H5E H 0.7462(4) -0.1248(3) 0.7185(8) 0.115 Uiso 1 calc R .
H5F H 0.7398(4) -0.1200(3) 0.5789(8) 0.115 Uiso 1 calc R .
C6B C 0.5645(4) 0.1041(3) 0.9076(9) 0.086(3) Uani 1 d . .
H6D H 0.5756(4) 0.1282(3) 0.8529(9) 0.129 Uiso 1 calc R .
H6E H 0.5849(4) 0.1106(3) 0.9868(9) 0.129 Uiso 1 calc R .
H6F H 0.5242(4) 0.1067(3) 0.9073(9) 0.129 Uiso 1 calc R .
C7B C 0.5779(3) 0.0538(3) 0.8708(8) 0.078(2) Uani 1 d . .
C8B C 0.5690(4) 0.0080(4) 0.9245(9) 0.083(2) Uani 1 d . .
H8B H 0.5535(4) 0.0035(4) 0.9937(9) 0.100 Uiso 1 calc R .
C9B C 0.5873(3) -0.0293(3) 0.8561(8) 0.075(2) Uani 1 d . .
C10B C 0.5877(4) -0.0864(3) 0.8711(10) 0.097(3) Uani 1 d . .
H10D H 0.6034(4) -0.1017(3) 0.8074(10) 0.146 Uiso 1 calc R .
H10E H 0.5493(4) -0.0982(3) 0.8688(10) 0.146 Uiso 1 calc R .
H10F H 0.6104(4) -0.0953(3) 0.9466(10) 0.146 Uiso 1 calc R .
C11B C 0.5599(4) 0.1091(3) 0.3704(9) 0.086(3) Uani 1 d . .
H11D H 0.5799(4) 0.1319(3) 0.4286(9) 0.130 Uiso 1 calc R .
H11E H 0.5203(4) 0.1181(3) 0.3534(9) 0.130 Uiso 1 calc R .
H11F H 0.5758(4) 0.1110(3) 0.2981(9) 0.130 Uiso 1 calc R .
C12B C 0.5658(3) 0.0575(3) 0.4179(8) 0.072(2) Uani 1 d . .
C13B C 0.5432(4) 0.0124(3) 0.3623(9) 0.084(3) Uani 1 d . .
H13B H 0.5202(4) 0.0094(3) 0.2876(9) 0.101 Uiso 1 calc R .
C14B C 0.5622(3) -0.0266(3) 0.4410(8) 0.070(2) Uani 1 d . .
C15B C 0.5534(4) -0.0821(3) 0.4241(10) 0.095(3) Uani 1 d . .
H15D H 0.5718(4) -0.0994(3) 0.4946(10) 0.142 Uiso 1 calc R .
H15E H 0.5696(4) -0.0930(3) 0.3564(10) 0.142 Uiso 1 calc R .
H15F H 0.5133(4) -0.0894(3) 0.4104(10) 0.142 Uiso 1 calc R .
C16B C 0.7002(3) 0.1591(2) 0.4868(6) 0.056(2) Uani 1 d . .
C17B C 0.6729(3) 0.2031(2) 0.5005(7) 0.060(2) Uani 1 d . .
H17B H 0.6397(3) 0.2025(2) 0.5337(7) 0.072 Uiso 1 calc R .
C18B C 0.6937(4) 0.2500 0.4654(9) 0.060(3) Uani 1 d S .
C19B C 0.7431(5) 0.2500 0.4043(9) 0.067(3) Uani 1 d S .
C20B C 0.7652(4) 0.2021(3) 0.3816(8) 0.077(2) Uani 1 d . .
H20B H 0.7949(4) 0.2006(3) 0.3378(8) 0.092 Uiso 1 calc R .
C21B C 0.7458(4) 0.1594(3) 0.4195(7) 0.071(2) Uani 1 d . .
H21B H 0.7621(4) 0.1291(3) 0.4020(7) 0.085 Uiso 1 calc R .
C22B C 0.6985(3) 0.1590(3) 0.8672(7) 0.062(2) Uani 1 d . .
C23B C 0.7017(3) 0.2035(2) 0.8090(7) 0.061(2) Uani 1 d . .
H23B H 0.7034(3) 0.2033(2) 0.7276(7) 0.073 Uiso 1 calc R .
C24B C 0.7023(4) 0.2500 0.8695(9) 0.059(2) Uani 1 d S .
C25B C 0.7008(5) 0.2500 0.9942(9) 0.065(3) Uani 1 d S .
C26B C 0.6992(4) 0.2029(3) 1.0519(8) 0.079(2) Uani 1 d . .
H26B H 0.6985(4) 0.2022(3) 1.1337(8) 0.095 Uiso 1 calc R .
C27B C 0.6987(3) 0.1587(3) 0.9912(7) 0.071(2) Uani 1 d . .
H27B H 0.6984(3) 0.1283(3) 1.0318(7) 0.085 Uiso 1 calc R .
B1B B 0.6252(4) -0.0311(3) 0.6518(9) 0.065(2) Uani 1 d . .
H1B H 0.6177(4) -0.0673(3) 0.6494(9) 0.077 Uiso 1 calc R .
C28 C 0.2964 0.5140 0.6693 0.101(5) Uani 0.67 d P .
H28 H 0.3095 0.5228 0.5944 0.121 Uiso 0.67 d P .
Cl1 Cl 0.3259 0.5562 0.7867 0.0941(11) Uani 0.67 d P .
Cl2 Cl 0.2244 0.5157 0.6513 0.1160(15) Uani 0.67 d P .
Cl3 Cl 0.3265 0.4530 0.7263 0.187(3) Uani 0.67 d P .
O1W O 0.1630(6) 0.6977(5) 0.3016(13) 0.106(4) Uiso 0.50 d P .
O2W O 0.0648(14) 0.7500 0.1712(32) 0.086(9) Uiso 0.25 d SP .
O3W O 0.0250(9) 0.6977(8) 0.7558(21) 0.175(8) Uiso 0.50 d P .
O4W O -0.0327(13) 0.7500 0.5921(29) 0.176(11) Uiso 0.50 d SP .
O5W O 0.2917(12) 0.3008(11) 0.0511(27) 0.111(9) Uiso 0.25 d P .
O6W O 0.3042(17) 0.2500 0.2528(39) 0.112(12) Uiso 0.25 d SP .
O7W O 0.2624(7) 0.4939(6) 0.6060(16) 0.074(4) Uiso 0.33 d P .
O8W O 0.1250(12) 0.6990(10) 0.3707(28) 0.107(8) Uiso 0.25 d P .
O9W O 0.0756(14) 0.7500 0.3256(32) 0.089(10) Uiso 0.25 d SP .
O10W O 0.4627(18) 0.7500 0.0887(40) 0.113(12) Uiso 0.25 d SP .
O11W O 0.1236(21) 0.7500 0.1192(46) 0.136(16) Uiso 0.25 d SP .
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'
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'
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'
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'
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
N1A Mo1A O3A 95.5(2) . . ?
N1A Mo1A O2A 99.7(2) . . ?
O3A Mo1A O2A 100.0(2) . . ?
N1A Mo1A N6A 93.5(2) . . ?
O3A Mo1A N6A 166.2(2) . . ?
O2A Mo1A N6A 88.7(2) . . ?
N1A Mo1A N4A 93.8(2) . . ?
O3A Mo1A N4A 90.7(2) . . ?
O2A Mo1A N4A 161.8(2) . . ?
N6A Mo1A N4A 78.4(2) . . ?
N1A Mo1A N2A 177.3(2) . . ?
O3A Mo1A N2A 84.4(2) . . ?
O2A Mo1A N2A 82.9(2) . . ?
N6A Mo1A N2A 86.1(2) . . ?
N4A Mo1A N2A 83.6(2) . . ?
C16A O2A Mo1A 138.2(4) . . ?
C22A O3A Mo1A 130.1(4) . . ?
O1A N1A Mo1A 177.5(6) . . ?
C2A N2A N3A 106.1(5) . . ?
C2A N2A Mo1A 133.0(4) . . ?
N3A N2A Mo1A 120.8(4) . . ?
C4A N3A N2A 110.0(6) . . ?
C4A N3A B1A 131.1(6) . . ?
N2A N3A B1A 118.8(5) . . ?
C7A N4A N5A 107.7(5) . . ?
C7A N4A Mo1A 132.4(5) . . ?
N5A N4A Mo1A 119.9(4) . . ?
C9A N5A N4A 108.6(5) . . ?
C9A N5A B1A 130.6(6) . . ?
N4A N5A B1A 120.3(5) . . ?
C12A N6A N7A 106.9(5) . . ?
C12A N6A Mo1A 133.0(5) . . ?
N7A N6A Mo1A 119.7(4) . . ?
C14A N7A N6A 109.2(6) . . ?
C14A N7A B1A 130.9(6) . . ?
N6A N7A B1A 119.3(5) . . ?
N2A C2A C3A 108.9(6) . . ?
N2A C2A C1A 122.1(6) . . ?
C3A C2A C1A 128.8(7) . . ?
C4A C3A C2A 107.4(6) . . ?
N3A C4A C3A 107.5(6) . . ?
N3A C4A C5A 122.5(7) . . ?
C3A C4A C5A 129.9(7) . . ?
N4A C7A C8A 108.0(6) . . ?
N4A C7A C6A 123.2(6) . . ?
C8A C7A C6A 128.8(7) . . ?
C9A C8A C7A 106.4(6) . . ?
N5A C9A C8A 109.3(6) . . ?
N5A C9A C10A 122.9(7) . . ?
C8A C9A C10A 127.7(7) . . ?
N6A C12A C13A 108.1(7) . . ?
N6A C12A C11A 122.2(6) . . ?
C13A C12A C11A 129.6(7) . . ?
C14A C13A C12A 108.3(6) . . ?
N7A C14A C13A 107.5(6) . . ?
N7A C14A C15A 122.5(7) . . ?
C13A C14A C15A 130.0(7) . . ?
O2A C16A C17A 123.3(6) . . ?
O2A C16A C21A 116.9(6) . . ?
C17A C16A C21A 119.6(6) . . ?
C16A C17A C18A 120.8(7) . . ?
C17A C18A C17A 121.1(9) . 4 ?
C17A C18A C19A 119.1(5) . . ?
C17A C18A C19A 119.1(5) 4 . ?
C20A C19A C20A 124.7(10) 4 . ?
C20A C19A C18A 117.6(5) 4 . ?
C20A C19A C18A 117.6(5) . . ?
C21A C20A C19A 121.8(7) . . ?
C20A C21A C16A 120.6(6) . . ?
C23A C22A O3A 121.8(6) . . ?
C23A C22A C27A 119.0(6) . . ?
O3A C22A C27A 119.2(6) . . ?
C22A C23A C24A 121.8(6) . . ?
C25A C24A C23A 118.8(4) . 4 ?
C25A C24A C23A 118.8(4) . . ?
C23A C24A C23A 122.3(8) 4 . ?
C26A C25A C26A 124.5(9) . 4 ?
C26A C25A C24A 117.7(4) . . ?
C26A C25A C24A 117.7(4) 4 . ?
C27A C26A C25A 122.1(7) . . ?
C26A C27A C22A 120.3(6) . . ?
N7A B1A N5A 109.2(6) . . ?
N7A B1A N3A 109.4(6) . . ?
N5A B1A N3A 108.4(6) . . ?
N1B Mo1B O2B 98.8(3) . . ?
N1B Mo1B O3B 96.8(3) . . ?
O2B Mo1B O3B 101.5(2) . . ?
N1B Mo1B N6B 94.8(3) . . ?
O2B Mo1B N6B 88.8(2) . . ?
O3B Mo1B N6B 163.1(2) . . ?
N1B Mo1B N4B 93.6(3) . . ?
O2B Mo1B N4B 162.6(2) . . ?
O3B Mo1B N4B 89.0(2) . . ?
N6B Mo1B N4B 78.0(3) . . ?
N1B Mo1B N2B 178.2(3) . . ?
O2B Mo1B N2B 82.8(2) . . ?
O3B Mo1B N2B 83.5(2) . . ?
N6B Mo1B N2B 84.5(2) . . ?
N4B Mo1B N2B 84.7(2) . . ?
C16B O2B Mo1B 137.8(4) . . ?
C22B O3B Mo1B 129.6(4) . . ?
O1B N1B Mo1B 177.5(6) . . ?
C2B N2B N3B 106.1(5) . . ?
C2B N2B Mo1B 133.3(4) . . ?
N3B N2B Mo1B 120.3(4) . . ?
C4B N3B N2B 110.4(6) . . ?
C4B N3B B1B 130.9(6) . . ?
N2B N3B B1B 118.7(5) . . ?
C7B N4B N5B 107.7(6) . . ?
C7B N4B Mo1B 131.4(5) . . ?
N5B N4B Mo1B 119.1(5) . . ?
C9B N5B N4B 108.6(6) . . ?
C9B N5B B1B 131.4(7) . . ?
N4B N5B B1B 119.8(6) . . ?
C12B N6B N7B 107.7(6) . . ?
C12B N6B Mo1B 131.6(5) . . ?
N7B N6B Mo1B 120.4(5) . . ?
C14B N7B N6B 109.1(6) . . ?
C14B N7B B1B 130.8(6) . . ?
N6B N7B B1B 120.0(6) . . ?
N2B C2B C3B 110.0(6) . . ?
N2B C2B C1B 121.5(6) . . ?
C3B C2B C1B 128.5(6) . . ?
C2B C3B C4B 106.2(6) . . ?
N3B C4B C3B 107.3(6) . . ?
N3B C4B C5B 122.5(7) . . ?
C3B C4B C5B 130.2(7) . . ?
N4B C7B C8B 107.5(8) . . ?
N4B C7B C6B 124.0(8) . . ?
C8B C7B C6B 128.5(8) . . ?
C9B C8B C7B 107.4(8) . . ?
N5B C9B C8B 108.8(7) . . ?
N5B C9B C10B 120.6(8) . . ?
C8B C9B C10B 130.6(8) . . ?
N6B C12B C13B 108.3(8) . . ?
N6B C12B C11B 123.3(7) . . ?
C13B C12B C11B 128.5(9) . . ?
C14B C13B C12B 106.8(8) . . ?
N7B C14B C13B 108.1(7) . . ?
N7B C14B C15B 122.9(8) . . ?
C13B C14B C15B 129.0(8) . . ?
O2B C16B C17B 124.9(6) . . ?
O2B C16B C21B 116.4(6) . . ?
C17B C16B C21B 118.6(6) . . ?
C16B C17B C18B 121.8(7) . . ?
C17B C18B C17B 122.4(9) . 4_565 ?
C17B C18B C19B 118.6(5) . . ?
C17B C18B C19B 118.6(5) 4_565 . ?
C20B C19B C20B 127.9(9) 4_565 . ?
C20B C19B C18B 116.0(5) 4_565 . ?
C20B C19B C18B 116.0(5) . . ?
C21B C20B C19B 123.5(7) . . ?
C20B C21B C16B 121.0(7) . . ?
O3B C22B C23B 121.6(7) . . ?
O3B C22B C27B 118.5(6) . . ?
C23B C22B C27B 119.9(7) . . ?
C22B C23B C24B 121.5(8) . . ?
C23B C24B C23B 122.1(10) . 4_565 ?
C23B C24B C25B 118.9(5) . . ?
C23B C24B C25B 118.9(5) 4_565 . ?
C26B C25B C26B 124.4(10) 4_565 . ?
C26B C25B C24B 117.8(5) 4_565 . ?
C26B C25B C24B 117.8(5) . . ?
C27B C26B C25B 122.0(8) . . ?
C26B C27B C22B 119.9(7) . . ?
N7B B1B N5B 109.8(6) . . ?
N7B B1B N3B 109.6(6) . . ?
N5B B1B N3B 107.6(6) . . ?
O7W C28 Cl2 48.0(9) . . ?
O7W C28 Cl1 157.3(9) . . ?
Cl2 C28 Cl1 109.40(2) . . ?
O7W C28 Cl3 89.9(9) . . ?
Cl2 C28 Cl3 112.874(10) . . ?
Cl1 C28 Cl3 102.29(2) . . ?
O7W Cl2 C28 41.5(8) . . ?
O11W O2W O9W 112.7(29) . . ?
C28 O7W Cl2 90.5(12) . . ?
O1W O8W O9W 109.6(22) . . ?
O2W O9W O8W 105.2(18) . . ?
O2W O9W O8W 105.2(18) . 4_575 ?
O8W O9W O8W 97.1(24) . 4_575 ?
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
Mo1A N1A 1.749(6) . ?
Mo1A O3A 1.942(5) . ?
Mo1A O2A 1.956(5) . ?
Mo1A N6A 2.179(5) . ?
Mo1A N4A 2.188(5) . ?
Mo1A N2A 2.223(5) . ?
O1A N1A 1.208(7) . ?
O2A C16A 1.353(7) . ?
O3A C22A 1.360(7) . ?
N2A C2A 1.362(9) . ?
N2A N3A 1.370(7) . ?
N3A C4A 1.357(9) . ?
N3A B1A 1.546(10) . ?
N4A C7A 1.351(8) . ?
N4A N5A 1.379(7) . ?
N5A C9A 1.342(9) . ?
N5A B1A 1.536(9) . ?
N6A C12A 1.350(8) . ?
N6A N7A 1.402(7) . ?
N7A C14A 1.339(8) . ?
N7A B1A 1.520(10) . ?
C1A C2A 1.500(10) . ?
C2A C3A 1.385(10) . ?
C3A C4A 1.361(10) . ?
C4A C5A 1.492(10) . ?
C6A C7A 1.485(10) . ?
C7A C8A 1.408(10) . ?
C8A C9A 1.362(10) . ?
C9A C10A 1.528(10) . ?
C11A C12A 1.477(11) . ?
C12A C13A 1.384(10) . ?
C13A C14A 1.374(10) . ?
C14A C15A 1.480(10) . ?
C16A C17A 1.382(9) . ?
C16A C21A 1.414(10) . ?
C17A C18A 1.405(8) . ?
C18A C17A 1.405(8) 4 ?
C18A C19A 1.448(13) . ?
C19A C20A 1.415(8) 4 ?
C19A C20A 1.415(8) . ?
C20A C21A 1.353(10) . ?
C22A C23A 1.358(9) . ?
C22A C27A 1.419(9) . ?
C23A C24A 1.422(8) . ?
C24A C25A 1.419(13) . ?
C24A C23A 1.422(8) 4 ?
C25A C26A 1.416(8) . ?
C25A C26A 1.416(8) 4 ?
C26A C27A 1.354(10) . ?
Mo1B N1B 1.768(6) . ?
Mo1B O2B 1.960(5) . ?
Mo1B O3B 1.964(5) . ?
Mo1B N6B 2.173(6) . ?
Mo1B N4B 2.200(6) . ?
Mo1B N2B 2.239(5) . ?
O1B N1B 1.195(7) . ?
O2B C16B 1.340(8) . ?
O3B C22B 1.363(8) . ?
N2B C2B 1.348(8) . ?
N2B N3B 1.383(7) . ?
N3B C4B 1.348(9) . ?
N3B B1B 1.546(10) . ?
N4B C7B 1.379(10) . ?
N4B N5B 1.380(8) . ?
N5B C9B 1.352(10) . ?
N5B B1B 1.527(11) . ?
N6B C12B 1.345(10) . ?
N6B N7B 1.405(8) . ?
N7B C14B 1.345(10) . ?
N7B B1B 1.508(11) . ?
C1B C2B 1.517(9) . ?
C2B C3B 1.391(9) . ?
C3B C4B 1.395(10) . ?
C4B C5B 1.482(10) . ?
C6B C7B 1.452(11) . ?
C7B C8B 1.395(12) . ?
C8B C9B 1.374(12) . ?
C9B C10B 1.530(11) . ?
C11B C12B 1.475(11) . ?
C12B C13B 1.416(11) . ?
C13B C14B 1.392(12) . ?
C14B C15B 1.498(11) . ?
C16B C17B 1.359(9) . ?
C16B C21B 1.429(10) . ?
C17B C18B 1.424(8) . ?
C18B C17B 1.424(8) 4_565 ?
C18B C19B 1.462(14) . ?
C19B C20B 1.419(8) 4_565 ?
C19B C20B 1.419(8) . ?
C20B C21B 1.325(10) . ?
C22B C23B 1.364(10) . ?
C22B C27B 1.406(11) . ?
C23B C24B 1.412(8) . ?
C24B C23B 1.412(8) 4_565 ?
C24B C25B 1.420(15) . ?
C25B C26B 1.416(9) 4_565 ?
C25B C26B 1.416(9) . ?
C26B C27B 1.362(11) . ?
C28 O7W 1.12(2) . ?
C28 Cl2 1.6910(5) . ?
C28 Cl1 1.7891(5) . ?
C28 Cl3 1.8459(6) . ?
Cl2 O7W 1.26(2) . ?
O1W O8W 1.29(3) . ?
O2W O11W 1.61(6) . ?
O2W O9W 1.72(5) . ?
O8W O9W 1.81(3) . ?
O9W O8W 1.81(4) 4_575 ?
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
N1A Mo1A O2A C16A 22.6(7) . . . . ?
O3A Mo1A O2A C16A -74.8(6) . . . . ?
N6A Mo1A O2A C16A 115.9(6) . . . . ?
N4A Mo1A O2A C16A 160.0(6) . . . . ?
N2A Mo1A O2A C16A -157.8(6) . . . . ?
N1A Mo1A O3A C22A -13.8(6) . . . . ?
O2A Mo1A O3A C22A 87.1(6) . . . . ?
N6A Mo1A O3A C22A -144.5(8) . . . . ?
N4A Mo1A O3A C22A -107.6(6) . . . . ?
N2A Mo1A O3A C22A 168.9(6) . . . . ?
O3A Mo1A N1A O1A -104.5(135) . . . . ?
O2A Mo1A N1A O1A 154.3(135) . . . . ?
N6A Mo1A N1A O1A 65.1(135) . . . . ?
N4A Mo1A N1A O1A -13.5(136) . . . . ?
N2A Mo1A N1A O1A -17.4(174) . . . . ?
N1A Mo1A N2A C2A -137.3(49) . . . . ?
O3A Mo1A N2A C2A -50.0(6) . . . . ?
O2A Mo1A N2A C2A 50.8(6) . . . . ?
N6A Mo1A N2A C2A 140.0(6) . . . . ?
N4A Mo1A N2A C2A -141.3(6) . . . . ?
N1A Mo1A N2A N3A 45.5(52) . . . . ?
O3A Mo1A N2A N3A 132.8(5) . . . . ?
O2A Mo1A N2A N3A -126.3(5) . . . . ?
N6A Mo1A N2A N3A -37.2(5) . . . . ?
N4A Mo1A N2A N3A 41.5(5) . . . . ?
C2A N2A N3A C4A 0.0(7) . . . . ?
Mo1A N2A N3A C4A 177.8(4) . . . . ?
C2A N2A N3A B1A -178.7(6) . . . . ?
Mo1A N2A N3A B1A -0.8(7) . . . . ?
N1A Mo1A N4A C7A -37.1(6) . . . . ?
O3A Mo1A N4A C7A 58.4(6) . . . . ?
O2A Mo1A N4A C7A -175.2(6) . . . . ?
N6A Mo1A N4A C7A -129.9(6) . . . . ?
N2A Mo1A N4A C7A 142.7(6) . . . . ?
N1A Mo1A N4A N5A 142.8(5) . . . . ?
O3A Mo1A N4A N5A -121.7(5) . . . . ?
O2A Mo1A N4A N5A 4.7(9) . . . . ?
N6A Mo1A N4A N5A 50.0(5) . . . . ?
N2A Mo1A N4A N5A -37.4(5) . . . . ?
C7A N4A N5A C9A 0.7(7) . . . . ?
Mo1A N4A N5A C9A -179.3(4) . . . . ?
C7A N4A N5A B1A 173.5(6) . . . . ?
Mo1A N4A N5A B1A -6.4(8) . . . . ?
N1A Mo1A N6A C12A 41.0(7) . . . . ?
O3A Mo1A N6A C12A 171.9(8) . . . . ?
O2A Mo1A N6A C12A -58.6(6) . . . . ?
N4A Mo1A N6A C12A 134.1(7) . . . . ?
N2A Mo1A N6A C12A -141.6(6) . . . . ?
N1A Mo1A N6A N7A -147.7(5) . . . . ?
O3A Mo1A N6A N7A -16.9(12) . . . . ?
O2A Mo1A N6A N7A 112.6(4) . . . . ?
N4A Mo1A N6A N7A -54.6(4) . . . . ?
N2A Mo1A N6A N7A 29.6(4) . . . . ?
C12A N6A N7A C14A 0.7(7) . . . . ?
Mo1A N6A N7A C14A -172.7(4) . . . . ?
C12A N6A N7A B1A -171.7(6) . . . . ?
Mo1A N6A N7A B1A 15.0(7) . . . . ?
N3A N2A C2A C3A 0.4(8) . . . . ?
Mo1A N2A C2A C3A -177.0(5) . . . . ?
N3A N2A C2A C1A -176.2(6) . . . . ?
Mo1A N2A C2A C1A 6.3(11) . . . . ?
N2A C2A C3A C4A -0.7(9) . . . . ?
C1A C2A C3A C4A 175.7(7) . . . . ?
N2A N3A C4A C3A -0.4(8) . . . . ?
B1A N3A C4A C3A 178.0(7) . . . . ?
N2A N3A C4A C5A 178.4(7) . . . . ?
B1A N3A C4A C5A -3.2(12) . . . . ?
C2A C3A C4A N3A 0.7(9) . . . . ?
C2A C3A C4A C5A -178.1(8) . . . . ?
N5A N4A C7A C8A 0.5(8) . . . . ?
Mo1A N4A C7A C8A -179.6(5) . . . . ?
N5A N4A C7A C6A 178.8(6) . . . . ?
Mo1A N4A C7A C6A -1.3(10) . . . . ?
N4A C7A C8A C9A -1.4(8) . . . . ?
C6A C7A C8A C9A -179.6(7) . . . . ?
N4A N5A C9A C8A -1.6(8) . . . . ?
B1A N5A C9A C8A -173.5(7) . . . . ?
N4A N5A C9A C10A -179.9(7) . . . . ?
B1A N5A C9A C10A 8.2(12) . . . . ?
C7A C8A C9A N5A 1.8(8) . . . . ?
C7A C8A C9A C10A -180.0(8) . . . . ?
N7A N6A C12A C13A -0.5(7) . . . . ?
Mo1A N6A C12A C13A 171.5(5) . . . . ?
N7A N6A C12A C11A 179.1(7) . . . . ?
Mo1A N6A C12A C11A -8.8(11) . . . . ?
N6A C12A C13A C14A 0.2(8) . . . . ?
C11A C12A C13A C14A -179.4(8) . . . . ?
N6A N7A C14A C13A -0.5(8) . . . . ?
B1A N7A C14A C13A 170.7(7) . . . . ?
N6A N7A C14A C15A -178.5(6) . . . . ?
B1A N7A C14A C15A -7.3(11) . . . . ?
C12A C13A C14A N7A 0.2(8) . . . . ?
C12A C13A C14A C15A 177.9(7) . . . . ?
Mo1A O2A C16A C17A -16.6(10) . . . . ?
Mo1A O2A C16A C21A 158.4(5) . . . . ?
O2A C16A C17A C18A 166.6(7) . . . . ?
C21A C16A C17A C18A -8.3(10) . . . . ?
C16A C17A C18A C17A -166.3(5) . . . 4 ?
C16A C17A C18A C19A 4.2(12) . . . . ?
C17A C18A C19A C20A -173.0(8) . . . 4 ?
C17A C18A C19A C20A -2.4(13) 4 . . 4 ?
C17A C18A C19A C20A 2.4(13) . . . . ?
C17A C18A C19A C20A 173.0(8) 4 . . . ?
C20A C19A C20A C21A 170.2(6) 4 . . . ?
C18A C19A C20A C21A -4.8(14) . . . . ?
C19A C20A C21A C16A 0.8(12) . . . . ?
O2A C16A C21A C20A -169.4(7) . . . . ?
C17A C16A C21A C20A 5.9(10) . . . . ?
Mo1A O3A C22A C23A -46.1(10) . . . . ?
Mo1A O3A C22A C27A 136.9(6) . . . . ?
O3A C22A C23A C24A 176.7(8) . . . . ?
C27A C22A C23A C24A -6.3(12) . . . . ?
C22A C23A C24A C25A 5.1(14) . . . . ?
C22A C23A C24A C23A -176.7(6) . . . 4 ?
C23A C24A C25A C26A 179.1(9) 4 . . . ?
C23A C24A C25A C26A -2.6(16) . . . . ?
C23A C24A C25A C26A 2.6(16) 4 . . 4 ?
C23A C24A C25A C26A -179.1(9) . . . 4 ?
C26A C25A C26A C27A 178.0(7) 4 . . . ?
C24A C25A C26A C27A 1.7(17) . . . . ?
C25A C26A C27A C22A -2.9(15) . . . . ?
C23A C22A C27A C26A 5.2(13) . . . . ?
O3A C22A C27A C26A -177.7(8) . . . . ?
C14A N7A B1A N5A -121.1(7) . . . . ?
N6A N7A B1A N5A 49.4(8) . . . . ?
C14A N7A B1A N3A 120.4(7) . . . . ?
N6A N7A B1A N3A -69.1(7) . . . . ?
C9A N5A B1A N7A 116.3(8) . . . . ?
N4A N5A B1A N7A -54.8(8) . . . . ?
C9A N5A B1A N3A -124.6(7) . . . . ?
N4A N5A B1A N3A 64.3(8) . . . . ?
C4A N3A B1A N7A -118.4(7) . . . . ?
N2A N3A B1A N7A 59.9(7) . . . . ?
C4A N3A B1A N5A 122.6(7) . . . . ?
N2A N3A B1A N5A -59.1(8) . . . . ?
N1B Mo1B O2B C16B 23.3(7) . . . . ?
O3B Mo1B O2B C16B -75.5(7) . . . . ?
N6B Mo1B O2B C16B 118.0(7) . . . . ?
N4B Mo1B O2B C16B 158.3(7) . . . . ?
N2B Mo1B O2B C16B -157.4(7) . . . . ?
N1B Mo1B O3B C22B -13.0(6) . . . . ?
O2B Mo1B O3B C22B 87.5(6) . . . . ?
N6B Mo1B O3B C22B -145.9(7) . . . . ?
N4B Mo1B O3B C22B -106.5(6) . . . . ?
N2B Mo1B O3B C22B 168.8(6) . . . . ?
O2B Mo1B N1B O1B 153.5(148) . . . . ?
O3B Mo1B N1B O1B -103.7(148) . . . . ?
N6B Mo1B N1B O1B 64.0(148) . . . . ?
N4B Mo1B N1B O1B -14.2(148) . . . . ?
N2B Mo1B N1B O1B -4.0(218) . . . . ?
N1B Mo1B N2B C2B -155.3(85) . . . . ?
O2B Mo1B N2B C2B 47.1(7) . . . . ?
O3B Mo1B N2B C2B -55.4(7) . . . . ?
N6B Mo1B N2B C2B 136.6(7) . . . . ?
N4B Mo1B N2B C2B -145.0(7) . . . . ?
N1B Mo1B N2B N3B 31.5(90) . . . . ?
O2B Mo1B N2B N3B -126.2(6) . . . . ?
O3B Mo1B N2B N3B 131.3(6) . . . . ?
N6B Mo1B N2B N3B -36.7(6) . . . . ?
N4B Mo1B N2B N3B 41.7(5) . . . . ?
C2B N2B N3B C4B -0.8(9) . . . . ?
Mo1B N2B N3B C4B 174.1(5) . . . . ?
C2B N2B N3B B1B 179.9(7) . . . . ?
Mo1B N2B N3B B1B -5.1(9) . . . . ?
N1B Mo1B N4B C7B -46.2(7) . . . . ?
O2B Mo1B N4B C7B 178.3(7) . . . . ?
O3B Mo1B N4B C7B 50.6(7) . . . . ?
N6B Mo1B N4B C7B -140.3(7) . . . . ?
N2B Mo1B N4B C7B 134.1(7) . . . . ?
N1B Mo1B N4B N5B 151.1(5) . . . . ?
O2B Mo1B N4B N5B 15.6(11) . . . . ?
O3B Mo1B N4B N5B -112.2(5) . . . . ?
N6B Mo1B N4B N5B 56.9(5) . . . . ?
N2B Mo1B N4B N5B -28.6(5) . . . . ?
C7B N4B N5B C9B -2.0(8) . . . . ?
Mo1B N4B N5B C9B 164.5(5) . . . . ?
C7B N4B N5B B1B 173.5(7) . . . . ?
Mo1B N4B N5B B1B -20.0(8) . . . . ?
N1B Mo1B N6B C12B 46.2(7) . . . . ?
O2B Mo1B N6B C12B -52.6(7) . . . . ?
O3B Mo1B N6B C12B 179.3(7) . . . . ?
N4B Mo1B N6B C12B 138.8(7) . . . . ?
N2B Mo1B N6B C12B -135.5(7) . . . . ?
N1B Mo1B N6B N7B -140.7(5) . . . . ?
O2B Mo1B N6B N7B 120.5(5) . . . . ?
O3B Mo1B N6B N7B -7.6(11) . . . . ?
N4B Mo1B N6B N7B -48.1(5) . . . . ?
N2B Mo1B N6B N7B 37.6(5) . . . . ?
C12B N6B N7B C14B -0.7(8) . . . . ?
Mo1B N6B N7B C14B -175.3(5) . . . . ?
C12B N6B N7B B1B 178.0(6) . . . . ?
Mo1B N6B N7B B1B 3.4(8) . . . . ?
N3B N2B C2B C3B 0.0(9) . . . . ?
Mo1B N2B C2B C3B -174.0(6) . . . . ?
N3B N2B C2B C1B -179.5(7) . . . . ?
Mo1B N2B C2B C1B 6.6(12) . . . . ?
N2B C2B C3B C4B 0.8(10) . . . . ?
C1B C2B C3B C4B -179.8(8) . . . . ?
N2B N3B C4B C3B 1.4(9) . . . . ?
B1B N3B C4B C3B -179.5(8) . . . . ?
N2B N3B C4B C5B -179.8(7) . . . . ?
B1B N3B C4B C5B -0.7(14) . . . . ?
C2B C3B C4B N3B -1.3(10) . . . . ?
C2B C3B C4B C5B 179.9(9) . . . . ?
N5B N4B C7B C8B 1.3(9) . . . . ?
Mo1B N4B C7B C8B -162.9(6) . . . . ?
N5B N4B C7B C6B -177.6(8) . . . . ?
Mo1B N4B C7B C6B 18.2(12) . . . . ?
N4B C7B C8B C9B -0.2(10) . . . . ?
C6B C7B C8B C9B 178.7(9) . . . . ?
N4B N5B C9B C8B 1.9(9) . . . . ?
B1B N5B C9B C8B -172.9(8) . . . . ?
N4B N5B C9B C10B -179.4(7) . . . . ?
B1B N5B C9B C10B 5.9(13) . . . . ?
C7B C8B C9B N5B -1.0(10) . . . . ?
C7B C8B C9B C10B -179.6(9) . . . . ?
N7B N6B C12B C13B 1.4(8) . . . . ?
Mo1B N6B C12B C13B 175.2(5) . . . . ?
N7B N6B C12B C11B -177.9(7) . . . . ?
Mo1B N6B C12B C11B -4.2(12) . . . . ?
N6B C12B C13B C14B -1.5(9) . . . . ?
C11B C12B C13B C14B 177.8(8) . . . . ?
N6B N7B C14B C13B -0.2(9) . . . . ?
B1B N7B C14B C13B -178.7(7) . . . . ?
N6B N7B C14B C15B 177.5(7) . . . . ?
B1B N7B C14B C15B -1.0(13) . . . . ?
C12B C13B C14B N7B 1.1(9) . . . . ?
C12B C13B C14B C15B -176.5(8) . . . . ?
Mo1B O2B C16B C17B -10.1(12) . . . . ?
Mo1B O2B C16B C21B 165.4(5) . . . . ?
O2B C16B C17B C18B 165.9(7) . . . . ?
C21B C16B C17B C18B -9.5(12) . . . . ?
C16B C17B C18B C17B -167.0(6) . . . 4_565 ?
C16B C17B C18B C19B 5.0(13) . . . . ?
C17B C18B C19B C20B -174.3(9) . . . 4_565 ?
C17B C18B C19B C20B -2.0(14) 4_565 . . 4_565 ?
C17B C18B C19B C20B 2.0(14) . . . . ?
C17B C18B C19B C20B 174.3(9) 4_565 . . . ?
C20B C19B C20B C21B 171.2(8) 4_565 . . . ?
C18B C19B C20B C21B -4.6(16) . . . . ?
C19B C20B C21B C16B 0.2(15) . . . . ?
O2B C16B C21B C20B -168.9(8) . . . . ?
C17B C16B C21B C20B 6.9(12) . . . . ?
Mo1B O3B C22B C23B -51.7(9) . . . . ?
Mo1B O3B C22B C27B 130.8(6) . . . . ?
O3B C22B C23B C24B 179.4(7) . . . . ?
C27B C22B C23B C24B -3.1(12) . . . . ?
C22B C23B C24B C23B -175.7(6) . . . 4_565 ?
C22B C23B C24B C25B 1.3(14) . . . . ?
C23B C24B C25B C26B -177.6(8) . . . 4_565 ?
C23B C24B C25B C26B -0.5(15) 4_565 . . 4_565 ?
C23B C24B C25B C26B 0.5(15) . . . . ?
C23B C24B C25B C26B 177.6(8) 4_565 . . . ?
C26B C25B C26B C27B 177.5(7) 4_565 . . . ?
C24B C25B C26B C27B -0.5(15) . . . . ?
C25B C26B C27B C22B -1.3(14) . . . . ?
O3B C22B C27B C26B -179.3(7) . . . . ?
C23B C22B C27B C26B 3.1(12) . . . . ?
C14B N7B B1B N5B -126.0(8) . . . . ?
N6B N7B B1B N5B 55.6(8) . . . . ?
C14B N7B B1B N3B 116.0(8) . . . . ?
N6B N7B B1B N3B -62.4(8) . . . . ?
C9B N5B B1B N7B 128.5(8) . . . . ?
N4B N5B B1B N7B -45.8(9) . . . . ?
C9B N5B B1B N3B -112.3(9) . . . . ?
N4B N5B B1B N3B 73.5(8) . . . . ?
C4B N3B B1B N7B -116.4(9) . . . . ?
N2B N3B B1B N7B 62.6(9) . . . . ?
C4B N3B B1B N5B 124.3(8) . . . . ?
N2B N3B B1B N5B -56.7(9) . . . . ?
O7W C28 Cl2 O7W 0.000(3) . . . . ?
Cl1 C28 Cl2 O7W 179.4(12) . . . . ?
Cl3 C28 Cl2 O7W -67.4(12) . . . . ?
Cl2 C28 O7W Cl2 0.000(3) . . . . ?
Cl1 C28 O7W Cl2 -1.4(28) . . . . ?
Cl3 C28 O7W Cl2 121.7(8) . . . . ?
C28 Cl2 O7W C28 0.000(3) . . . . ?
O11W O2W O9W O8W -51.0(14) . . . . ?
O11W O2W O9W O8W 51.0(14) . . . 4_575 ?
O1W O8W O9W O2W 39.1(26) . . . . ?
O1W O8W O9W O8W -68.8(29) . . . 4_575 ?
