#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323610.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_4323610
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            'C59 H74 B2 Mo2 N14 O9'
_chemical_formula_weight         1336.82
_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                100.060(10)
_cell_angle_beta                 94.93(2)
_cell_angle_gamma                114.130(10)
_cell_formula_units_Z            2
_cell_length_a                   16.929(3)
_cell_length_b                   17.465(4)
_cell_length_c                   12.739(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3332.2(12)
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12334
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.438
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1384
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_obs          0.0809
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2120
_refine_ls_wR_factor_obs         0.1837
_reflns_number_observed          5197
_reflns_number_total             7549
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706820_3.cif
_cod_data_source_block           structure_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0896P)^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^)+( 0.0896P)^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        3332.2(11)
_cod_database_code               4323610
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 0.48028(7) 0.23132(7) 0.03092(8) 0.0384(3) Uani 1 d . .
O1 O 0.3824(6) 0.1626(6) 0.2015(7) 0.065(3) Uani 1 d . .
O2 O 0.3808(5) 0.2113(5) -0.0765(6) 0.045(2) Uani 1 d . .
O3 O 0.5211(5) 0.3520(5) 0.1010(6) 0.044(2) Uani 1 d . .
N1 N 0.4222(6) 0.1902(6) 0.1314(7) 0.040(2) Uani 1 d . .
N2 N 0.5564(6) 0.2882(6) -0.0919(7) 0.043(2) Uani 1 d . .
N3 N 0.6191(6) 0.2625(7) -0.1277(9) 0.053(3) Uani 1 d . .
N4 N 0.6035(6) 0.2361(6) 0.1040(8) 0.044(2) Uani 1 d . .
N5 N 0.6604(6) 0.2222(7) 0.0392(9) 0.052(3) Uani 1 d . .
N6 N 0.4750(6) 0.1103(6) -0.0547(7) 0.045(3) Uani 1 d . .
N7 N 0.5435(7) 0.1108(7) -0.1055(8) 0.050(3) Uani 1 d . .
B1 B 0.6311(10) 0.1916(10) -0.0843(13) 0.050(4) Uani 1 d . .
H1 H 0.6751(10) 0.1778(10) -0.1178(13) 0.060 Uiso 1 calc R .
C1 C 0.5009(9) 0.3958(9) -0.1228(11) 0.062(4) Uani 1 d . .
H1A H 0.4627(9) 0.3724(9) -0.0736(11) 0.094 Uiso 1 calc R .
H1B H 0.4662(9) 0.3882(9) -0.1909(11) 0.094 Uiso 1 calc R .
H1C H 0.5369(9) 0.4561(9) -0.0931(11) 0.094 Uiso 1 calc R .
C2 C 0.5584(8) 0.3497(8) -0.1400(12) 0.055(4) Uani 1 d . .
C3 C 0.6217(9) 0.3648(10) -0.2050(12) 0.066(4) Uani 1 d . .
H3 H 0.6371(9) 0.4054(10) -0.2473(12) 0.079 Uiso 1 calc R .
C4 C 0.6566(10) 0.3095(10) -0.1952(13) 0.073(5) Uani 1 d . .
C5 C 0.7286(12) 0.2970(13) -0.2500(16) 0.123(8) Uani 1 d . .
H5A H 0.7394(12) 0.2522(13) -0.2266(16) 0.184 Uiso 1 calc R .
H5B H 0.7815(12) 0.3498(13) -0.2306(16) 0.184 Uiso 1 calc R .
H5C H 0.7101(12) 0.2810(13) -0.3271(16) 0.184 Uiso 1 calc R .
C6 C 0.6031(9) 0.2773(9) 0.3023(9) 0.060(4) Uani 1 d . .
H6A H 0.5450(9) 0.2700(9) 0.2765(9) 0.090 Uiso 1 calc R .
H6B H 0.6380(9) 0.3356(9) 0.3424(9) 0.090 Uiso 1 calc R .
H6C H 0.5999(9) 0.2386(9) 0.3485(9) 0.090 Uiso 1 calc R .
C7 C 0.6438(8) 0.2584(8) 0.2097(11) 0.052(3) Uani 1 d . .
C8 C 0.7265(9) 0.2605(8) 0.2084(11) 0.058(4) Uani 1 d . .
H8 H 0.7689(9) 0.2750(8) 0.2691(11) 0.070 Uiso 1 calc R .
C9 C 0.7353(9) 0.2378(9) 0.1041(12) 0.056(4) Uani 1 d . .
C10 C 0.8120(8) 0.2327(10) 0.0601(12) 0.074(5) Uani 1 d . .
H10A H 0.7976(8) 0.2146(10) -0.0174(12) 0.111 Uiso 1 calc R .
H10B H 0.8266(8) 0.1918(10) 0.0886(12) 0.111 Uiso 1 calc R .
H10C H 0.8614(8) 0.2883(10) 0.0808(12) 0.111 Uiso 1 calc R .
C11 C 0.3276(8) 0.0055(9) -0.0411(10) 0.063(4) Uani 1 d . .
H11A H 0.3302(8) 0.0543(9) 0.0100(10) 0.094 Uiso 1 calc R .
H11B H 0.3175(8) -0.0413(9) -0.0062(10) 0.094 Uiso 1 calc R .
H11C H 0.2805(8) -0.0117(9) -0.1006(10) 0.094 Uiso 1 calc R .
C12 C 0.4111(8) 0.0289(8) -0.0813(10) 0.048(3) Uani 1 d . .
C13 C 0.4353(9) -0.0201(8) -0.1536(10) 0.056(4) Uani 1 d . .
H13 H 0.4014(9) -0.0777(8) -0.1880(10) 0.067 Uiso 1 calc R .
C14 C 0.5209(9) 0.0315(9) -0.1676(11) 0.057(4) Uani 1 d . .
C15 C 0.5769(10) 0.0096(10) -0.2369(12) 0.080(5) Uani 1 d . .
H15A H 0.6320(10) 0.0591(10) -0.2282(12) 0.120 Uiso 1 calc R .
H15B H 0.5482(10) -0.0083(10) -0.3111(12) 0.120 Uiso 1 calc R .
H15C H 0.5870(10) -0.0365(10) -0.2167(12) 0.120 Uiso 1 calc R .
C16 C 0.2939(7) 0.1935(8) -0.0857(10) 0.042(3) Uani 1 d . .
C17 C 0.2501(7) 0.1865(8) 0.0012(10) 0.044(3) Uani 1 d . .
H17 H 0.2746(7) 0.1802(8) 0.0655(10) 0.053 Uiso 1 calc R .
C18 C 0.1669(8) 0.1890(7) -0.0093(9) 0.039(3) Uani 1 d . .
C19 C 0.1251(7) 0.1877(8) -0.1107(9) 0.042(3) Uani 1 d . .
C20 C 0.1697(8) 0.1858(8) -0.2021(9) 0.047(3) Uani 1 d . .
H20 H 0.1426(8) 0.1820(8) -0.2707(9) 0.056 Uiso 1 calc R .
C21 C 0.2512(8) 0.1897(8) -0.1869(9) 0.045(3) Uani 1 d . .
H21 H 0.2801(8) 0.1898(8) -0.2458(9) 0.054 Uiso 1 calc R .
C22 C 0.4916(7) 0.3920(7) 0.1761(9) 0.038(3) Uani 1 d . .
C23 C 0.4051(8) 0.3715(7) 0.1755(9) 0.043(3) Uani 1 d . .
H23 H 0.3643(8) 0.3280(7) 0.1192(9) 0.052 Uiso 1 calc R .
C24 C 0.3741(7) 0.4119(8) 0.2547(9) 0.042(3) Uani 1 d . .
C25 C 0.4354(8) 0.4796(8) 0.3438(8) 0.040(3) Uani 1 d . .
C26 C 0.5250(8) 0.5033(8) 0.3395(10) 0.049(3) Uani 1 d . .
H26 H 0.5669(8) 0.5505(8) 0.3909(10) 0.059 Uiso 1 calc R .
C27 C 0.5525(8) 0.4602(8) 0.2635(9) 0.044(3) Uani 1 d . .
H27 H 0.6122(8) 0.4751(8) 0.2681(9) 0.053 Uiso 1 calc R .
Mo1' Mo 0.06766(7) 0.28450(7) 0.32196(8) 0.0400(3) Uani 1 d . .
O1' O 0.1666(7) 0.1785(7) 0.3390(7) 0.075(3) Uani 1 d . .
O2' O 0.0312(5) 0.2531(5) 0.1655(6) 0.043(2) Uani 1 d . .
O3' O 0.1661(5) 0.3968(5) 0.3413(6) 0.049(2) Uani 1 d . .
N1' N 0.1274(7) 0.2238(7) 0.3307(8) 0.050(3) Uani 1 d . .
N2' N -0.0092(6) 0.3622(6) 0.3204(7) 0.042(3) Uani 1 d . .
N3' N -0.0627(6) 0.3620(7) 0.3978(7) 0.043(3) Uani 1 d . .
N4' N 0.0721(6) 0.3093(6) 0.4976(7) 0.040(2) Uani 1 d . .
N5' N 0.0001(6) 0.3088(6) 0.5398(7) 0.041(2) Uani 1 d . .
N6' N -0.0579(7) 0.1839(6) 0.3327(8) 0.046(3) Uani 1 d . .
N7' N -0.1168(6) 0.2022(7) 0.3899(8) 0.048(3) Uani 1 d . .
B1' B -0.0846(9) 0.2931(9) 0.4641(11) 0.043(4) Uani 1 d . .
H1' H -0.1294(9) 0.2950(9) 0.5070(11) 0.052 Uiso 1 calc R .
C1' C 0.0447(9) 0.4424(9) 0.1778(10) 0.062(4) Uani 1 d . .
H1'1 H 0.0745(9) 0.4060(9) 0.1668(10) 0.093 Uiso 1 calc R .
H1'2 H 0.0870(9) 0.5017(9) 0.1962(10) 0.093 Uiso 1 calc R .
H1'3 H 0.0051(9) 0.4317(9) 0.1126(10) 0.093 Uiso 1 calc R .
C2' C -0.0062(8) 0.4232(8) 0.2682(10) 0.048(3) Uani 1 d . .
C3' C -0.0581(8) 0.4615(8) 0.3094(10) 0.047(3) Uani 1 d . .
H3' H -0.0691(8) 0.5042(8) 0.2858(10) 0.056 Uiso 1 calc R .
C4' C -0.0896(7) 0.4240(8) 0.3916(10) 0.044(3) Uani 1 d . .
C5' C -0.1487(8) 0.4415(8) 0.4643(10) 0.056(4) Uani 1 d . .
H5'1 H -0.1596(8) 0.4048(8) 0.5146(10) 0.084 Uiso 1 calc R .
H5'2 H -0.2034(8) 0.4301(8) 0.4212(10) 0.084 Uiso 1 calc R .
H5'3 H -0.1208(8) 0.5007(8) 0.5033(10) 0.084 Uiso 1 calc R .
C6' C 0.2198(8) 0.3233(10) 0.5680(10) 0.064(4) Uani 1 d . .
H6'1 H 0.2242(8) 0.3161(10) 0.4926(10) 0.096 Uiso 1 calc R .
H6'2 H 0.2269(8) 0.2781(10) 0.5949(10) 0.096 Uiso 1 calc R .
H6'3 H 0.2648(8) 0.3781(10) 0.6076(10) 0.096 Uiso 1 calc R .
C7' C 0.1316(8) 0.3195(8) 0.5818(10) 0.044(3) Uani 1 d . .
C8' C 0.0987(8) 0.3270(8) 0.6766(10) 0.048(3) Uani 1 d . .
H8' H 0.1275(8) 0.3365(8) 0.7465(10) 0.058 Uiso 1 calc R .
C9' C 0.0144(8) 0.3175(8) 0.6464(10) 0.046(3) Uani 1 d . .
C10' C -0.0522(8) 0.3182(8) 0.7165(10) 0.054(3) Uani 1 d . .
H10D H -0.1051(8) 0.3100(8) 0.6722(10) 0.081 Uiso 1 calc R .
H10E H -0.0291(8) 0.3726(8) 0.7682(10) 0.081 Uiso 1 calc R .
H10F H -0.0650(8) 0.2725(8) 0.7540(10) 0.081 Uiso 1 calc R .
C11' C -0.0631(10) 0.0543(9) 0.2042(12) 0.075(5) Uani 1 d . .
H11D H -0.0041(10) 0.0931(9) 0.2010(12) 0.112 Uiso 1 calc R .
H11E H -0.0983(10) 0.0344(9) 0.1332(12) 0.112 Uiso 1 calc R .
H11F H -0.0626(10) 0.0060(9) 0.2298(12) 0.112 Uiso 1 calc R .
C12' C -0.1015(9) 0.1009(9) 0.2809(10) 0.054(4) Uani 1 d . .
C13' C -0.1876(9) 0.0649(9) 0.3068(11) 0.068(4) Uani 1 d . .
H13' H -0.2305(9) 0.0084(9) 0.2825(11) 0.082 Uiso 1 calc R .
C14' C -0.1932(8) 0.1316(9) 0.3756(10) 0.052(3) Uani 1 d . .
C15' C -0.2680(8) 0.1322(9) 0.4312(11) 0.071(4) Uani 1 d . .
H15D H -0.2518(8) 0.1890(9) 0.4743(11) 0.107 Uiso 1 calc R .
H15E H -0.2810(8) 0.0920(9) 0.4770(11) 0.107 Uiso 1 calc R .
H15F H -0.3191(8) 0.1161(9) 0.3778(11) 0.107 Uiso 1 calc R .
C16' C 0.0595(7) 0.2225(7) 0.0777(9) 0.040(3) Uani 1 d . .
C17' C 0.1292(7) 0.2009(7) 0.0835(8) 0.036(3) Uani 1 d . .
H17' H 0.1516(7) 0.1942(7) 0.1487(8) 0.043 Uiso 1 calc R .
C20' C 0.0467(8) 0.1988(8) -0.1169(10) 0.048(3) Uani 1 d . .
H20' H 0.0165(8) 0.1946(8) -0.1839(10) 0.057 Uiso 1 calc R .
C21' C 0.0155(8) 0.2157(8) -0.0256(10) 0.050(3) Uani 1 d . .
H21' H -0.0360(8) 0.2230(8) -0.0308(10) 0.060 Uiso 1 calc R .
C22' C 0.2541(8) 0.4241(7) 0.3380(9) 0.039(3) Uani 1 d . .
C23' C 0.2812(7) 0.3860(7) 0.2567(9) 0.041(3) Uani 1 d . .
H23' H 0.2397(7) 0.3425(7) 0.2010(9) 0.049 Uiso 1 calc R .
C26' C 0.4035(8) 0.5199(8) 0.4221(9) 0.047(3) Uani 1 d . .
H26' H 0.4429(8) 0.5669(8) 0.4758(9) 0.057 Uiso 1 calc R .
C27' C 0.3151(8) 0.4917(8) 0.4216(9) 0.049(3) Uani 1 d . .
H27' H 0.2954(8) 0.5176(8) 0.4770(9) 0.059 Uiso 1 calc R .
O4 O 0.1288(18) 0.4678(16) -0.0504(18) 0.243(11) Uiso 1 d . .
C29 C 0.2035(21) 0.4871(19) -0.0468(21) 0.155(10) Uiso 1 d . .
C28 C 0.2534(15) 0.5448(15) -0.1085(17) 0.143(8) Uiso 1 d . .
H28A H 0.2231(15) 0.5776(15) -0.1280(17) 0.215 Uiso 1 calc R .
H28B H 0.2606(15) 0.5123(15) -0.1730(17) 0.215 Uiso 1 calc R .
H28C H 0.3101(15) 0.5832(15) -0.0661(17) 0.215 Uiso 1 calc R .
C30 C 0.2474(17) 0.4351(18) -0.0147(20) 0.184(11) Uiso 1 d . .
H30A H 0.2121(17) 0.3972(18) 0.0265(20) 0.276 Uiso 1 calc R .
H30B H 0.3040(17) 0.4725(18) 0.0286(20) 0.276 Uiso 1 calc R .
H30C H 0.2545(17) 0.4016(18) -0.0783(20) 0.276 Uiso 1 calc R .
O5 O 0.1861(12) -0.1116(13) 0.2291(14) 0.170(7) Uiso 1 d . .
C31 C 0.1664(12) -0.0027(12) 0.1631(14) 0.111(6) Uiso 1 d . .
H31A H 0.1341(12) -0.0479(12) 0.0999(14) 0.166 Uiso 1 calc R .
H31B H 0.2189(12) 0.0385(12) 0.1458(14) 0.166 Uiso 1 calc R .
H31C H 0.1307(12) 0.0254(12) 0.1873(14) 0.166 Uiso 1 calc R .
C32 C 0.1889(15) -0.0376(17) 0.2452(19) 0.128(8) Uiso 1 d . .
C33 C 0.2397(17) 0.0191(17) 0.3528(19) 0.181(11) Uiso 1 d . .
H33A H 0.2494(17) -0.0152(17) 0.3991(19) 0.272 Uiso 1 calc R .
H33B H 0.2071(17) 0.0480(17) 0.3850(19) 0.272 Uiso 1 calc R .
H33C H 0.2952(17) 0.0611(17) 0.3435(19) 0.272 Uiso 1 calc R .
O6 O 0.5059(22) 0.1689(21) 0.5259(24) 0.148(11) Uiso 0.50 d P .
C34 C 0.4223(23) 0.2298(24) 0.5351(27) 0.098(11) Uiso 0.50 d P .
H34A H 0.4490(23) 0.2513(24) 0.4765(27) 0.147 Uiso 0.50 calc PR .
H34B H 0.4378(23) 0.2770(24) 0.5966(27) 0.147 Uiso 0.50 calc PR .
H34C H 0.3595(23) 0.2016(24) 0.5133(27) 0.147 Uiso 0.50 calc PR .
C35 C 0.4505(27) 0.1742(26) 0.5615(30) 0.097(12) Uiso 0.50 d P .
C36 C 0.4252(17) 0.1343(17) 0.6390(19) 0.053(7) Uiso 0.50 d P .
H36A H 0.4535(17) 0.0971(17) 0.6444(19) 0.080 Uiso 0.50 calc PR .
H36B H 0.3626(17) 0.1006(17) 0.6231(19) 0.080 Uiso 0.50 calc PR .
H36C H 0.4408(17) 0.1760(17) 0.7064(19) 0.080 Uiso 0.50 calc PR .
O7 O 1.1275(23) 0.0721(22) 0.5361(24) 0.148(11) Uiso 0.50 d P .
C38 C 1.0408(36) 0.0346(36) 0.5025(42) 0.146(18) Uiso 0.50 d P .
C37 C 0.9774(26) 0.0613(25) 0.5368(27) 0.228(14) Uiso 1 d . .
H37A H 0.9162 0.0310 0.5030 0.342 Uiso 1 d . .
H37B H 0.9937 0.1229 0.5192 0.342 Uiso 1 d . .
H37C H 0.9804 0.0754 0.6144 0.342 Uiso 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'
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'
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 O3 96.1(4) . . ?
N1 Mo1 O2 98.5(4) . . ?
O3 Mo1 O2 102.3(3) . . ?
N1 Mo1 N6 96.2(4) . . ?
O3 Mo1 N6 162.8(3) . . ?
O2 Mo1 N6 87.6(4) . . ?
N1 Mo1 N4 94.9(4) . . ?
O3 Mo1 N4 89.2(3) . . ?
O2 Mo1 N4 161.2(3) . . ?
N6 Mo1 N4 77.8(4) . . ?
N1 Mo1 N2 177.8(4) . . ?
O3 Mo1 N2 81.8(3) . . ?
O2 Mo1 N2 82.6(3) . . ?
N6 Mo1 N2 85.7(3) . . ?
N4 Mo1 N2 84.5(4) . . ?
C16 O2 Mo1 140.7(7) . . ?
C22 O3 Mo1 132.0(7) . . ?
O1 N1 Mo1 179.4(8) . . ?
C2 N2 N3 106.8(9) . . ?
C2 N2 Mo1 132.1(8) . . ?
N3 N2 Mo1 121.0(7) . . ?
C4 N3 N2 107.8(11) . . ?
C4 N3 B1 134.1(11) . . ?
N2 N3 B1 118.1(10) . . ?
C7 N4 N5 107.9(10) . . ?
C7 N4 Mo1 131.6(8) . . ?
N5 N4 Mo1 120.2(8) . . ?
C9 N5 N4 108.3(10) . . ?
C9 N5 B1 131.9(11) . . ?
N4 N5 B1 119.8(10) . . ?
C12 N6 N7 107.5(10) . . ?
C12 N6 Mo1 132.8(8) . . ?
N7 N6 Mo1 119.3(7) . . ?
C14 N7 N6 109.5(10) . . ?
C14 N7 B1 129.1(11) . . ?
N6 N7 B1 121.4(10) . . ?
N3 B1 N7 110.6(11) . . ?
N3 B1 N5 108.8(11) . . ?
N7 B1 N5 106.8(11) . . ?
N2 C2 C3 109.2(12) . . ?
N2 C2 C1 124.0(11) . . ?
C3 C2 C1 126.8(12) . . ?
C4 C3 C2 106.3(12) . . ?
N3 C4 C3 109.9(11) . . ?
N3 C4 C5 121.1(14) . . ?
C3 C4 C5 129.0(13) . . ?
N4 C7 C8 106.7(12) . . ?
N4 C7 C6 123.7(11) . . ?
C8 C7 C6 129.5(13) . . ?
C9 C8 C7 108.8(12) . . ?
N5 C9 C8 108.3(12) . . ?
N5 C9 C10 122.2(13) . . ?
C8 C9 C10 129.5(14) . . ?
N6 C12 C13 109.0(11) . . ?
N6 C12 C11 121.9(11) . . ?
C13 C12 C11 129.0(12) . . ?
C12 C13 C14 107.8(12) . . ?
N7 C14 C13 106.1(11) . . ?
N7 C14 C15 124.2(13) . . ?
C13 C14 C15 129.7(13) . . ?
O2 C16 C17 122.8(11) . . ?
O2 C16 C21 116.8(10) . . ?
C17 C16 C21 120.1(11) . . ?
C16 C17 C18 118.8(11) . . ?
C19 C18 C17' 119.1(11) . . ?
C19 C18 C17 120.4(10) . . ?
C17' C18 C17 120.2(11) . . ?
C18 C19 C20' 119.2(10) . . ?
C18 C19 C20 118.3(10) . . ?
C20' C19 C20 122.0(11) . . ?
C21 C20 C19 119.3(11) . . ?
C20 C21 C16 122.4(11) . . ?
O3 C22 C23 123.5(11) . . ?
O3 C22 C27 120.0(10) . . ?
C23 C22 C27 116.5(11) . . ?
C22 C23 C24 123.6(11) . . ?
C23 C24 C25 119.8(11) . . ?
C23 C24 C23' 123.1(11) . . ?
C25 C24 C23' 116.9(10) . . ?
C26' C25 C26 125.0(11) . . ?
C26' C25 C24 119.2(11) . . ?
C26 C25 C24 115.6(10) . . ?
C27 C26 C25 122.6(12) . . ?
C26 C27 C22 121.6(11) . . ?
N1' Mo1' O3' 98.2(4) . . ?
N1' Mo1' O2' 98.2(4) . . ?
O3' Mo1' O2' 101.0(3) . . ?
N1' Mo1' N6' 96.0(4) . . ?
O3' Mo1' N6' 161.6(3) . . ?
O2' Mo1' N6' 88.3(3) . . ?
N1' Mo1' N4' 91.1(4) . . ?
O3' Mo1' N4' 89.2(3) . . ?
O2' Mo1' N4' 165.1(3) . . ?
N6' Mo1' N4' 79.1(4) . . ?
N1' Mo1' N2' 176.8(4) . . ?
O3' Mo1' N2' 82.2(3) . . ?
O2' Mo1' N2' 84.8(3) . . ?
N6' Mo1' N2' 82.9(4) . . ?
N4' Mo1' N2' 85.8(3) . . ?
C16' O2' Mo1' 136.6(7) . . ?
C22' O3' Mo1' 134.1(7) . . ?
O1' N1' Mo1' 177.1(10) . . ?
C2' N2' N3' 107.1(9) . . ?
C2' N2' Mo1' 132.6(8) . . ?
N3' N2' Mo1' 119.5(7) . . ?
C4' N3' N2' 107.9(9) . . ?
C4' N3' B1' 133.0(10) . . ?
N2' N3' B1' 118.9(9) . . ?
C7' N4' N5' 106.1(9) . . ?
C7' N4' Mo1' 133.3(8) . . ?
N5' N4' Mo1' 120.3(7) . . ?
C9' N5' N4' 110.2(9) . . ?
C9' N5' B1' 129.2(10) . . ?
N4' N5' B1' 120.5(9) . . ?
C12' N6' N7' 105.3(10) . . ?
C12' N6' Mo1' 132.3(8) . . ?
N7' N6' Mo1' 121.7(7) . . ?
C14' N7' N6' 110.8(10) . . ?
C14' N7' B1' 130.6(10) . . ?
N6' N7' B1' 118.3(9) . . ?
N3' B1' N7' 111.1(10) . . ?
N3' B1' N5' 109.4(10) . . ?
N7' B1' N5' 106.0(10) . . ?
N2' C2' C3' 109.3(11) . . ?
N2' C2' C1' 122.9(11) . . ?
C3' C2' C1' 127.7(12) . . ?
C4' C3' C2' 106.3(11) . . ?
N3' C4' C3' 109.2(10) . . ?
N3' C4' C5' 122.0(11) . . ?
C3' C4' C5' 128.7(12) . . ?
N4' C7' C8' 109.9(11) . . ?
N4' C7' C6' 122.0(11) . . ?
C8' C7' C6' 128.1(12) . . ?
C9' C8' C7' 105.9(11) . . ?
N5' C9' C8' 107.9(10) . . ?
N5' C9' C10' 123.4(11) . . ?
C8' C9' C10' 128.7(11) . . ?
N6' C12' C13' 110.4(11) . . ?
N6' C12' C11' 123.4(12) . . ?
C13' C12' C11' 126.2(13) . . ?
C14' C13' C12' 105.0(12) . . ?
N7' C14' C13' 108.4(11) . . ?
N7' C14' C15' 122.1(12) . . ?
C13' C14' C15' 129.4(12) . . ?
O2' C16' C17' 124.3(11) . . ?
O2' C16' C21' 117.0(10) . . ?
C17' C16' C21' 118.6(10) . . ?
C16' C17' C18 120.3(11) . . ?
C21' C20' C19 120.1(12) . . ?
C20' C21' C16' 121.6(11) . . ?
C23' C22' O3' 120.6(11) . . ?
C23' C22' C27' 120.8(11) . . ?
O3' C22' C27' 118.6(10) . . ?
C22' C23' C24 121.1(11) . . ?
C27' C26' C25 121.3(12) . . ?
C26' C27' C22' 120.4(11) . . ?
O4 C29 C28 121.0(33) . . ?
O4 C29 C30 123.8(32) . . ?
C28 C29 C30 111.7(27) . . ?
O5 C32 C31 123.6(23) . . ?
O5 C32 C33 114.2(24) . . ?
C31 C32 C33 120.5(24) . . ?
O6 C35 C36 117.6(43) . . ?
O6 C35 C34 118.4(41) . . ?
C36 C35 C34 123.2(38) . . ?
O7 C38 C38 148.6(75) . 2_756 ?
O7 C38 C37 128.9(55) . . ?
C38 C38 C37 67.1(43) 2_756 . ?
O7 C38 C37 101.7(51) . 2_756 ?
C38 C38 C37 56.6(39) 2_756 2_756 ?
C37 C38 C37 123.6(41) . 2_756 ?
C38 C37 C38 56.4(41) . 2_756 ?
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 1.756(9) . ?
Mo1 O3 1.940(8) . ?
Mo1 O2 1.945(8) . ?
Mo1 N6 2.165(10) . ?
Mo1 N4 2.173(10) . ?
Mo1 N2 2.222(9) . ?
O1 N1 1.213(10) . ?
O2 C16 1.363(12) . ?
O3 C22 1.337(12) . ?
N2 C2 1.316(15) . ?
N2 N3 1.391(12) . ?
N3 C4 1.315(15) . ?
N3 B1 1.52(2) . ?
N4 C7 1.369(15) . ?
N4 N5 1.387(12) . ?
N5 C9 1.35(2) . ?
N5 B1 1.54(2) . ?
N6 C12 1.348(15) . ?
N6 N7 1.373(12) . ?
N7 C14 1.35(2) . ?
N7 B1 1.53(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.34(2) . ?
C4 C5 1.53(2) . ?
C6 C7 1.47(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.49(2) . ?
C11 C12 1.47(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.47(2) . ?
C16 C17 1.380(15) . ?
C16 C21 1.40(2) . ?
C17 C18 1.423(15) . ?
C18 C19 1.41(2) . ?
C18 C17' 1.414(14) . ?
C19 C20' 1.42(2) . ?
C19 C20 1.445(15) . ?
C20 C21 1.35(2) . ?
C22 C23 1.356(15) . ?
C22 C27 1.43(2) . ?
C23 C24 1.392(14) . ?
C24 C25 1.45(2) . ?
C24 C23' 1.452(15) . ?
C25 C26' 1.394(15) . ?
C25 C26 1.41(2) . ?
C26 C27 1.35(2) . ?
Mo1' N1' 1.749(11) . ?
Mo1' O3' 1.943(8) . ?
Mo1' O2' 1.945(7) . ?
Mo1' N6' 2.169(10) . ?
Mo1' N4' 2.192(9) . ?
Mo1' N2' 2.232(10) . ?
O1' N1' 1.233(12) . ?
O2' C16' 1.364(12) . ?
O3' C22' 1.373(12) . ?
N2' C2' 1.338(15) . ?
N2' N3' 1.395(11) . ?
N3' C4' 1.345(14) . ?
N3' B1' 1.53(2) . ?
N4' C7' 1.340(14) . ?
N4' N5' 1.371(11) . ?
N5' C9' 1.329(14) . ?
N5' B1' 1.55(2) . ?
N6' C12' 1.34(2) . ?
N6' N7' 1.389(12) . ?
N7' C14' 1.343(15) . ?
N7' B1' 1.55(2) . ?
C1' C2' 1.50(2) . ?
C2' C3' 1.39(2) . ?
C3' C4' 1.36(2) . ?
C4' C5' 1.504(15) . ?
C6' C7' 1.49(2) . ?
C7' C8' 1.381(15) . ?
C8' C9' 1.38(2) . ?
C9' C10' 1.499(14) . ?
C11' C12' 1.52(2) . ?
C12' C13' 1.43(2) . ?
C13' C14' 1.37(2) . ?
C14' C15' 1.51(2) . ?
C16' C17' 1.378(14) . ?
C16' C21' 1.42(2) . ?
C20' C21' 1.353(15) . ?
C22' C23' 1.347(14) . ?
C22' C27' 1.40(2) . ?
C26' C27' 1.37(2) . ?
O4 C29 1.16(3) . ?
C29 C28 1.43(3) . ?
C29 C30 1.47(3) . ?
O5 C32 1.25(3) . ?
C31 C32 1.40(2) . ?
C32 C33 1.49(3) . ?
O6 C35 1.11(4) . ?
C34 C35 1.32(4) . ?
C35 C36 1.31(4) . ?
O7 C38 1.33(5) . ?
C38 C38 1.40(10) 2_756 ?
C38 C37 1.41(6) . ?
C38 C37 1.55(6) 2_756 ?
C37 C38 1.55(6) 2_756 ?
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
N1 Mo1 O2 C16 16.1(12) . . . . ?
O3 Mo1 O2 C16 -82.0(12) . . . . ?
N6 Mo1 O2 C16 112.1(12) . . . . ?
N4 Mo1 O2 C16 151.1(12) . . . . ?
N2 Mo1 O2 C16 -162.0(12) . . . . ?
N1 Mo1 O3 C22 -21.5(10) . . . . ?
O2 Mo1 O3 C22 78.6(10) . . . . ?
N6 Mo1 O3 C22 -157.2(11) . . . . ?
N4 Mo1 O3 C22 -116.4(10) . . . . ?
N2 Mo1 O3 C22 159.1(10) . . . . ?
O3 Mo1 N1 O1 -8.8(805) . . . . ?
O2 Mo1 N1 O1 -112.2(804) . . . . ?
N6 Mo1 N1 O1 159.2(1000) . . . . ?
N4 Mo1 N1 O1 81.0(804) . . . . ?
N2 Mo1 N1 O1 6.8(874) . . . . ?
N1 Mo1 N2 C2 -63.6(108) . . . . ?
O3 Mo1 N2 C2 -47.9(12) . . . . ?
O2 Mo1 N2 C2 55.7(12) . . . . ?
N6 Mo1 N2 C2 143.9(12) . . . . ?
N4 Mo1 N2 C2 -138.0(12) . . . . ?
N1 Mo1 N2 N3 112.6(102) . . . . ?
O3 Mo1 N2 N3 128.3(9) . . . . ?
O2 Mo1 N2 N3 -128.0(9) . . . . ?
N6 Mo1 N2 N3 -39.9(9) . . . . ?
N4 Mo1 N2 N3 38.3(9) . . . . ?
C2 N2 N3 C4 0.3(15) . . . . ?
Mo1 N2 N3 C4 -176.8(10) . . . . ?
C2 N2 N3 B1 179.8(12) . . . . ?
Mo1 N2 N3 B1 2.7(14) . . . . ?
N1 Mo1 N4 C7 -39.2(11) . . . . ?
O3 Mo1 N4 C7 56.9(11) . . . . ?
O2 Mo1 N4 C7 -174.6(10) . . . . ?
N6 Mo1 N4 C7 -134.5(11) . . . . ?
N2 Mo1 N4 C7 138.7(11) . . . . ?
N1 Mo1 N4 N5 147.3(8) . . . . ?
O3 Mo1 N4 N5 -116.7(8) . . . . ?
O2 Mo1 N4 N5 11.9(16) . . . . ?
N6 Mo1 N4 N5 52.0(8) . . . . ?
N2 Mo1 N4 N5 -34.8(8) . . . . ?
C7 N4 N5 C9 -1.4(13) . . . . ?
Mo1 N4 N5 C9 173.5(8) . . . . ?
C7 N4 N5 B1 176.9(11) . . . . ?
Mo1 N4 N5 B1 -8.2(14) . . . . ?
N1 Mo1 N6 C12 41.0(12) . . . . ?
O3 Mo1 N6 C12 176.6(11) . . . . ?
O2 Mo1 N6 C12 -57.3(11) . . . . ?
N4 Mo1 N6 C12 134.7(12) . . . . ?
N2 Mo1 N6 C12 -140.0(11) . . . . ?
N1 Mo1 N6 N7 -147.7(8) . . . . ?
O3 Mo1 N6 N7 -12.1(17) . . . . ?
O2 Mo1 N6 N7 114.0(8) . . . . ?
N4 Mo1 N6 N7 -54.0(8) . . . . ?
N2 Mo1 N6 N7 31.3(8) . . . . ?
C12 N6 N7 C14 3.1(14) . . . . ?
Mo1 N6 N7 C14 -170.2(9) . . . . ?
C12 N6 N7 B1 -174.2(11) . . . . ?
Mo1 N6 N7 B1 12.5(14) . . . . ?
C4 N3 B1 N7 -125.1(16) . . . . ?
N2 N3 B1 N7 55.6(15) . . . . ?
C4 N3 B1 N5 117.9(17) . . . . ?
N2 N3 B1 N5 -61.4(14) . . . . ?
C14 N7 B1 N3 116.3(15) . . . . ?
N6 N7 B1 N3 -67.0(15) . . . . ?
C14 N7 B1 N5 -125.4(14) . . . . ?
N6 N7 B1 N5 51.3(15) . . . . ?
C9 N5 B1 N3 -115.9(14) . . . . ?
N4 N5 B1 N3 66.2(14) . . . . ?
C9 N5 B1 N7 124.7(14) . . . . ?
N4 N5 B1 N7 -53.2(14) . . . . ?
N3 N2 C2 C3 -0.7(16) . . . . ?
Mo1 N2 C2 C3 176.0(9) . . . . ?
N3 N2 C2 C1 -179.6(12) . . . . ?
Mo1 N2 C2 C1 -3.0(21) . . . . ?
N2 C2 C3 C4 0.8(18) . . . . ?
C1 C2 C3 C4 179.7(15) . . . . ?
N2 N3 C4 C3 0.2(18) . . . . ?
B1 N3 C4 C3 -179.2(15) . . . . ?
N2 N3 C4 C5 -179.6(15) . . . . ?
B1 N3 C4 C5 1.0(27) . . . . ?
C2 C3 C4 N3 -0.6(19) . . . . ?
C2 C3 C4 C5 179.2(18) . . . . ?
N5 N4 C7 C8 1.8(14) . . . . ?
Mo1 N4 C7 C8 -172.4(8) . . . . ?
N5 N4 C7 C6 -179.4(12) . . . . ?
Mo1 N4 C7 C6 6.5(19) . . . . ?
N4 C7 C8 C9 -1.5(15) . . . . ?
C6 C7 C8 C9 179.8(13) . . . . ?
N4 N5 C9 C8 0.5(14) . . . . ?
B1 N5 C9 C8 -177.5(13) . . . . ?
N4 N5 C9 C10 -177.3(11) . . . . ?
B1 N5 C9 C10 4.7(22) . . . . ?
C7 C8 C9 N5 0.6(16) . . . . ?
C7 C8 C9 C10 178.2(13) . . . . ?
N7 N6 C12 C13 -4.5(14) . . . . ?
Mo1 N6 C12 C13 167.6(9) . . . . ?
N7 N6 C12 C11 -179.6(11) . . . . ?
Mo1 N6 C12 C11 -7.5(19) . . . . ?
N6 C12 C13 C14 4.1(16) . . . . ?
C11 C12 C13 C14 178.8(13) . . . . ?
N6 N7 C14 C13 -0.6(15) . . . . ?
B1 N7 C14 C13 176.4(12) . . . . ?
N6 N7 C14 C15 177.3(13) . . . . ?
B1 N7 C14 C15 -5.7(23) . . . . ?
C12 C13 C14 N7 -2.1(16) . . . . ?
C12 C13 C14 C15 -179.8(15) . . . . ?
Mo1 O2 C16 C17 1.8(19) . . . . ?
Mo1 O2 C16 C21 176.5(9) . . . . ?
O2 C16 C17 C18 164.7(11) . . . . ?
C21 C16 C17 C18 -9.8(18) . . . . ?
C16 C17 C18 C19 7.9(17) . . . . ?
C16 C17 C18 C17' -166.2(11) . . . . ?
C17' C18 C19 C20' 0.4(17) . . . . ?
C17 C18 C19 C20' -173.8(11) . . . . ?
C17' C18 C19 C20 172.7(11) . . . . ?
C17 C18 C19 C20 -1.5(17) . . . . ?
C18 C19 C20 C21 -3.2(18) . . . . ?
C20' C19 C20 C21 168.9(12) . . . . ?
C19 C20 C21 C16 1.5(20) . . . . ?
O2 C16 C21 C20 -169.6(11) . . . . ?
C17 C16 C21 C20 5.2(20) . . . . ?
Mo1 O3 C22 C23 -42.1(16) . . . . ?
Mo1 O3 C22 C27 137.5(9) . . . . ?
O3 C22 C23 C24 178.7(10) . . . . ?
C27 C22 C23 C24 -0.8(18) . . . . ?
C22 C23 C24 C25 -0.2(18) . . . . ?
C22 C23 C24 C23' -176.3(11) . . . . ?
C23 C24 C25 C26' 179.6(11) . . . . ?
C23' C24 C25 C26' -4.1(17) . . . . ?
C23 C24 C25 C26 3.7(17) . . . . ?
C23' C24 C25 C26 -180.0(11) . . . . ?
C26' C25 C26 C27 177.9(12) . . . . ?
C24 C25 C26 C27 -6.5(18) . . . . ?
C25 C26 C27 C22 5.8(19) . . . . ?
O3 C22 C27 C26 178.5(11) . . . . ?
C23 C22 C27 C26 -1.9(18) . . . . ?
N1' Mo1' O2' C16' -22.3(11) . . . . ?
O3' Mo1' O2' C16' 77.8(10) . . . . ?
N6' Mo1' O2' C16' -118.1(10) . . . . ?
N4' Mo1' O2' C16' -150.1(13) . . . . ?
N2' Mo1' O2' C16' 158.8(10) . . . . ?
N1' Mo1' O3' C22' 14.0(11) . . . . ?
O2' Mo1' O3' C22' -86.1(10) . . . . ?
N6' Mo1' O3' C22' 154.6(11) . . . . ?
N4' Mo1' O3' C22' 104.9(10) . . . . ?
N2' Mo1' O3' C22' -169.2(10) . . . . ?
O3' Mo1' N1' O1' 146.9(186) . . . . ?
O2' Mo1' N1' O1' -110.6(186) . . . . ?
N6' Mo1' N1' O1' -21.5(187) . . . . ?
N4' Mo1' N1' O1' 57.6(187) . . . . ?
N2' Mo1' N1' O1' 49.2(236) . . . . ?
N1' Mo1' N2' C2' 145.6(75) . . . . ?
O3' Mo1' N2' C2' 47.5(11) . . . . ?
O2' Mo1' N2' C2' -54.4(11) . . . . ?
N6' Mo1' N2' C2' -143.3(12) . . . . ?
N4' Mo1' N2' C2' 137.2(12) . . . . ?
N1' Mo1' N2' N3' -22.3(82) . . . . ?
O3' Mo1' N2' N3' -120.5(8) . . . . ?
O2' Mo1' N2' N3' 137.7(8) . . . . ?
N6' Mo1' N2' N3' 48.7(8) . . . . ?
N4' Mo1' N2' N3' -30.7(8) . . . . ?
C2' N2' N3' C4' -1.0(13) . . . . ?
Mo1' N2' N3' C4' 169.7(7) . . . . ?
C2' N2' N3' B1' 174.9(11) . . . . ?
Mo1' N2' N3' B1' -14.4(13) . . . . ?
N1' Mo1' N4' C7' 32.8(12) . . . . ?
O3' Mo1' N4' C7' -65.4(11) . . . . ?
O2' Mo1' N4' C7' 161.3(12) . . . . ?
N6' Mo1' N4' C7' 128.8(12) . . . . ?
N2' Mo1' N4' C7' -147.7(11) . . . . ?
N1' Mo1' N4' N5' -140.7(9) . . . . ?
O3' Mo1' N4' N5' 121.1(8) . . . . ?
O2' Mo1' N4' N5' -12.2(19) . . . . ?
N6' Mo1' N4' N5' -44.8(8) . . . . ?
N2' Mo1' N4' N5' 38.8(8) . . . . ?
C7' N4' N5' C9' -0.7(13) . . . . ?
Mo1' N4' N5' C9' 174.4(8) . . . . ?
C7' N4' N5' B1' -176.7(11) . . . . ?
Mo1' N4' N5' B1' -1.6(13) . . . . ?
N1' Mo1' N6' C12' -48.8(12) . . . . ?
O3' Mo1' N6' C12' 170.4(11) . . . . ?
O2' Mo1' N6' C12' 49.3(12) . . . . ?
N4' Mo1' N6' C12' -138.7(12) . . . . ?
N2' Mo1' N6' C12' 134.2(12) . . . . ?
N1' Mo1' N6' N7' 142.0(9) . . . . ?
O3' Mo1' N6' N7' 1.1(17) . . . . ?
O2' Mo1' N6' N7' -119.9(9) . . . . ?
N4' Mo1' N6' N7' 52.1(8) . . . . ?
N2' Mo1' N6' N7' -35.0(8) . . . . ?
C12' N6' N7' C14' 1.7(14) . . . . ?
Mo1' N6' N7' C14' 173.5(8) . . . . ?
C12' N6' N7' B1' 176.9(11) . . . . ?
Mo1' N6' N7' B1' -11.3(14) . . . . ?
C4' N3' B1' N7' 125.5(13) . . . . ?
N2' N3' B1' N7' -49.2(14) . . . . ?
C4' N3' B1' N5' -117.9(13) . . . . ?
N2' N3' B1' N5' 67.4(13) . . . . ?
C14' N7' B1' N3' -120.4(14) . . . . ?
N6' N7' B1' N3' 65.5(14) . . . . ?
C14' N7' B1' N5' 120.9(13) . . . . ?
N6' N7' B1' N5' -53.2(13) . . . . ?
C9' N5' B1' N3' 126.2(12) . . . . ?
N4' N5' B1' N3' -58.6(14) . . . . ?
C9' N5' B1' N7' -114.0(13) . . . . ?
N4' N5' B1' N7' 61.2(13) . . . . ?
N3' N2' C2' C3' -0.9(14) . . . . ?
Mo1' N2' C2' C3' -170.0(8) . . . . ?
N3' N2' C2' C1' -179.5(11) . . . . ?
Mo1' N2' C2' C1' 11.5(19) . . . . ?
N2' C2' C3' C4' 2.5(15) . . . . ?
C1' C2' C3' C4' -179.1(13) . . . . ?
N2' N3' C4' C3' 2.6(13) . . . . ?
B1' N3' C4' C3' -172.5(12) . . . . ?
N2' N3' C4' C5' -180.0(10) . . . . ?
B1' N3' C4' C5' 4.9(20) . . . . ?
C2' C3' C4' N3' -3.1(14) . . . . ?
C2' C3' C4' C5' 179.7(12) . . . . ?
N5' N4' C7' C8' -1.0(13) . . . . ?
Mo1' N4' C7' C8' -175.2(8) . . . . ?
N5' N4' C7' C6' -180.0(11) . . . . ?
Mo1' N4' C7' C6' 5.8(19) . . . . ?
N4' C7' C8' C9' 2.3(14) . . . . ?
C6' C7' C8' C9' -178.9(13) . . . . ?
N4' N5' C9' C8' 2.1(14) . . . . ?
B1' N5' C9' C8' 177.7(12) . . . . ?
N4' N5' C9' C10' -179.1(11) . . . . ?
B1' N5' C9' C10' -3.5(20) . . . . ?
C7' C8' C9' N5' -2.6(14) . . . . ?
C7' C8' C9' C10' 178.7(12) . . . . ?
N7' N6' C12' C13' -1.7(15) . . . . ?
Mo1' N6' C12' C13' -172.2(9) . . . . ?
N7' N6' C12' C11' 177.3(12) . . . . ?
Mo1' N6' C12' C11' 6.8(20) . . . . ?
N6' C12' C13' C14' 1.0(16) . . . . ?
C11' C12' C13' C14' -177.9(13) . . . . ?
N6' N7' C14' C13' -1.1(15) . . . . ?
B1' N7' C14' C13' -175.5(13) . . . . ?
N6' N7' C14' C15' 178.0(11) . . . . ?
B1' N7' C14' C15' 3.6(22) . . . . ?
C12' C13' C14' N7' 0.0(16) . . . . ?
C12' C13' C14' C15' -179.0(13) . . . . ?
Mo1' O2' C16' C17' 3.1(17) . . . . ?
Mo1' O2' C16' C21' -174.5(8) . . . . ?
O2' C16' C17' C18 -165.2(10) . . . . ?
C21' C16' C17' C18 12.4(17) . . . . ?
C19 C18 C17' C16' -8.6(17) . . . . ?
C17 C18 C17' C16' 165.6(11) . . . . ?
C18 C19 C20' C21' 3.9(19) . . . . ?
C20 C19 C20' C21' -168.1(12) . . . . ?
C19 C20' C21' C16' -0.1(20) . . . . ?
O2' C16' C21' C20' 169.7(11) . . . . ?
C17' C16' C21' C20' -8.0(19) . . . . ?
Mo1' O3' C22' C23' 46.5(16) . . . . ?
Mo1' O3' C22' C27' -132.9(10) . . . . ?
O3' C22' C23' C24 -177.4(10) . . . . ?
C27' C22' C23' C24 1.9(18) . . . . ?
C23 C24 C23' C22' 176.5(11) . . . . ?
C25 C24 C23' C22' 0.4(17) . . . . ?
C26 C25 C26' C27' -178.7(12) . . . . ?
C24 C25 C26' C27' 5.8(18) . . . . ?
C25 C26' C27' C22' -3.6(20) . . . . ?
C23' C22' C27' C26' -0.3(19) . . . . ?
O3' C22' C27' C26' 179.0(11) . . . . ?
O7 C38 C37 C38 -148.1(85) . . . 2_756 ?
C38 C38 C37 C38 0.000(2) 2_756 . . 2_756 ?
C37 C38 C37 C38 0.002(8) 2_756 . . 2_756 ?
