#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326569.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_4326569
loop_
_publ_author_name
'Treffly B. Ditri'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Oxidative Decarbonylation of m-Terphenyl Isocyanide Complexes of
 Molybdenum and Tungsten: Precursors to Low-Coordinate Isocyanide
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10448
_journal_page_last               10459
_journal_paper_doi               10.1021/ic2015868
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C64 H74 I1.95 Mo N2 O2'
_chemical_formula_weight         1247.16
_chemical_name_common            MoI2(CO)2(CNArDipp2)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.3913(6)
_cell_length_b                   24.3951(6)
_cell_length_c                   21.1052(5)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.14
_cell_measurement_theta_min      3.62
_cell_volume                     11944.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker Smart 6K CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35041
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         70.87
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    10.044
_exptl_absorpt_correction_T_max  0.4651
_exptl_absorpt_correction_T_min  0.2268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             5069
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1047P)²+52.4385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                9426
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2015868_si_001_04.cif
_cod_data_source_block           MoI2(CO)2(CNArDipp2)2
_cod_database_code               4326569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
I1 I 0.903783(16) 0.062366(16) 0.14366(2) 0.04074(14) Uani 0.9063(17) 1 d P A 1
Mo1 Mo 1.0000 0.06170(2) 0.2500 0.03343(17) Uani 0.9063(17) 2 d SP . 1
O1 O 1.06368(18) 0.05780(18) 0.1397(2) 0.0546(10) Uani 1 1 d . B 1
N1 N 1.0000 0.1974(2) 0.2500 0.0385(12) Uani 0.50 1 d P C 1
N2 N 1.0000 -0.0732(2) 0.2500 0.0323(11) Uani 0.50 1 d P D 1
C1 C 1.0000 0.1499(3) 0.2500 0.0422(15) Uani 0.50 1 d P C 1
C2 C 1.0000 -0.0258(3) 0.2500 0.0367(14) Uani 0.50 1 d P D 1
C3 C 1.0420(2) 0.0598(2) 0.1781(3) 0.0399(11) Uani 1 1 d . B 1
C4 C 1.0000 0.2550(3) 0.2500 0.0405(14) Uani 1 2 d S . 1
C5 C 0.9685(2) 0.2821(2) 0.1912(2) 0.0401(10) Uani 1 1 d . E 1
C6 C 0.9696(2) 0.3393(2) 0.1927(3) 0.0464(11) Uani 1 1 d . E 1
H6 H 0.9492 0.3592 0.1539 0.056 Uiso 1 1 calc R E 1
C7 C 1.0000 0.3679(3) 0.2500 0.0497(17) Uani 1 2 d S . 1
H7 H 1.0000 0.4068 0.2500 0.060 Uiso 1 2 calc SR . 1
C8 C 0.9368(2) 0.2514(2) 0.1302(2) 0.0426(11) Uani 1 1 d . E 1
C9 C 0.8790(3) 0.2387(2) 0.1187(2) 0.0473(12) Uani 1 1 d . E 1
C10 C 0.8506(3) 0.2077(3) 0.0616(3) 0.0560(14) Uani 1 1 d . E 1
H10 H 0.8113 0.1980 0.0529 0.067 Uiso 1 1 calc R E 1
C11 C 0.8796(3) 0.1913(3) 0.0185(3) 0.0620(16) Uani 1 1 d . E 1
H11A H 0.8600 0.1703 -0.0197 0.074 Uiso 1 1 calc R E 1
C12 C 0.9368(3) 0.2049(3) 0.0295(3) 0.0595(15) Uani 1 1 d . E 1
H12A H 0.9559 0.1936 -0.0012 0.071 Uiso 1 1 calc R E 1
C13 C 0.9664(3) 0.2351(2) 0.0855(3) 0.0529(13) Uani 1 1 d . E 1
C14 C 0.8452(3) 0.2559(2) 0.1649(3) 0.0526(13) Uani 1 1 d . E 1
H14 H 0.8725 0.2763 0.2027 0.063 Uiso 1 1 calc R E 1
C15 C 0.7971(3) 0.2957(3) 0.1302(4) 0.078(2) Uani 1 1 d . E 1
H15A H 0.8139 0.3291 0.1181 0.117 Uiso 1 1 calc R E 1
H15B H 0.7750 0.3050 0.1604 0.117 Uiso 1 1 calc R E 1
H15C H 0.7716 0.2785 0.0899 0.117 Uiso 1 1 calc R E 1
C16 C 0.8240(3) 0.2064(3) 0.1949(4) 0.0718(18) Uani 1 1 d . E 1
H16D H 0.7991 0.1838 0.1591 0.108 Uiso 1 1 calc R E 1
H16E H 0.8021 0.2189 0.2241 0.108 Uiso 1 1 calc R E 1
H16F H 0.8571 0.1846 0.2208 0.108 Uiso 1 1 calc R E 1
C17 C 1.0297(3) 0.2496(3) 0.0973(3) 0.0619(15) Uani 1 1 d . E 1
H17 H 1.0408 0.2763 0.1351 0.074 Uiso 1 1 calc R E 1
C18 C 1.0406(4) 0.2776(4) 0.0372(5) 0.093(3) Uani 1 1 d . E 1
H18A H 1.0820 0.2846 0.0470 0.140 Uiso 1 1 calc R E 1
H18B H 1.0196 0.3124 0.0280 0.140 Uiso 1 1 calc R E 1
H18C H 1.0273 0.2536 -0.0019 0.140 Uiso 1 1 calc R E 1
C19 C 1.0689(3) 0.1991(3) 0.1189(3) 0.0699(18) Uani 1 1 d . E 1
H19D H 1.0646 0.1841 0.1603 0.105 Uiso 1 1 calc R E 1
H19E H 1.1091 0.2098 0.1264 0.105 Uiso 1 1 calc R E 1
H19F H 1.0579 0.1711 0.0839 0.105 Uiso 1 1 calc R E 1
C20 C 1.0000 -0.1305(3) 0.2500 0.0338(13) Uani 1 2 d S . 1
C21 C 1.00286(18) -0.15787(19) 0.1928(2) 0.0326(9) Uani 1 1 d . F 1
C22 C 1.0031(2) -0.2155(2) 0.1943(2) 0.0391(10) Uani 1 1 d . F 1
H22 H 1.0055 -0.2355 0.1567 0.047 Uiso 1 1 calc R F 1
C23 C 1.0000 -0.2430(3) 0.2500 0.0419(15) Uani 1 2 d S . 1
H23A H 1.0000 -0.2819 0.2500 0.050 Uiso 1 2 calc SR . 1
C24 C 1.0055(2) -0.12714(19) 0.1325(2) 0.0351(9) Uani 1 1 d . F 1
C25 C 0.9546(2) -0.1191(2) 0.0789(2) 0.0394(10) Uani 1 1 d . F 1
C26 C 0.9585(2) -0.0901(2) 0.0240(2) 0.0452(11) Uani 1 1 d . F 1
H26 H 0.9247 -0.0842 -0.0126 0.054 Uiso 1 1 calc R F 1
C27 C 1.0107(3) -0.0696(2) 0.0214(3) 0.0484(12) Uani 1 1 d . F 1
H27A H 1.0124 -0.0499 -0.0168 0.058 Uiso 1 1 calc R F 1
C28 C 1.0605(2) -0.0778(2) 0.0741(3) 0.0478(12) Uani 1 1 d . F 1
H28 H 1.0962 -0.0640 0.0716 0.057 Uiso 1 1 calc R F 1
C29 C 1.0587(2) -0.1061(2) 0.1309(2) 0.0391(10) Uani 1 1 d . F 1
C30 C 0.8968(2) -0.1413(2) 0.0820(2) 0.0445(11) Uani 1 1 d . F 1
H30A H 0.9055 -0.1742 0.1117 0.053 Uiso 1 1 calc R F 1
C31 C 0.8663(3) -0.1004(3) 0.1135(3) 0.0614(16) Uani 1 1 d . F 1
H31D H 0.8590 -0.0665 0.0871 0.092 Uiso 1 1 calc R F 1
H31E H 0.8905 -0.0922 0.1590 0.092 Uiso 1 1 calc R F 1
H31F H 0.8295 -0.1159 0.1147 0.092 Uiso 1 1 calc R F 1
C32 C 0.8564(3) -0.1602(3) 0.0151(3) 0.0583(14) Uani 1 1 d . F 1
H32D H 0.8483 -0.1294 -0.0163 0.087 Uiso 1 1 calc R F 1
H32E H 0.8203 -0.1734 0.0208 0.087 Uiso 1 1 calc R F 1
H32F H 0.8747 -0.1899 -0.0024 0.087 Uiso 1 1 calc R F 1
C33 C 1.1143(2) -0.1152(2) 0.1879(2) 0.0425(11) Uani 1 1 d . F 1
H33 H 1.1038 -0.1340 0.2247 0.051 Uiso 1 1 calc R F 1
C34 C 1.1436(3) -0.0608(2) 0.2155(3) 0.0531(13) Uani 1 1 d . F 1
H34A H 1.1517 -0.0402 0.1796 0.080 Uiso 1 1 calc R F 1
H34B H 1.1797 -0.0682 0.2508 0.080 Uiso 1 1 calc R F 1
H34C H 1.1180 -0.0393 0.2337 0.080 Uiso 1 1 calc R F 1
C35 C 1.1558(3) -0.1528(3) 0.1666(3) 0.0570(14) Uani 1 1 d . F 1
H35A H 1.1366 -0.1877 0.1506 0.086 Uiso 1 1 calc R F 1
H35B H 1.1901 -0.1595 0.2048 0.086 Uiso 1 1 calc R F 1
H35C H 1.1671 -0.1352 0.1309 0.086 Uiso 1 1 calc R F 1
I1' I 0.47172(4) 0.13150(4) 0.13490(5) 0.0407(2) Uani 0.4064(7) 1 d P G 1
Mo1' Mo 0.5000 0.06732(3) 0.2500 0.03948(19) Uani 0.8128(13) 2 d SP . .
O1' O 0.4793(4) -0.0305(4) 0.1414(4) 0.0526(2) Uani 0.50 1 d P G 1
N1' N 0.36353(17) 0.07029(18) 0.24346(19) 0.0384(9) Uani 1 1 d . G 1
C1' C 0.4115(2) 0.0688(2) 0.2452(3) 0.0489(13) Uani 1 1 d . G 1
C2' C 0.4864(6) 0.0162(8) 0.1856(8) 0.0526(2) Uani 0.50 1 d P G 1
C3' C 0.30602(19) 0.0719(2) 0.2429(2) 0.0342(9) Uani 1 1 d . G 1
C4' C 0.2933(2) 0.0549(2) 0.3002(2) 0.0366(10) Uani 1 1 d . G 1
C5' C 0.2360(2) 0.0583(2) 0.2988(2) 0.0400(10) Uani 1 1 d . G 1
H5' H 0.2257 0.0469 0.3366 0.048 Uiso 1 1 calc R G 1
C6' C 0.1940(2) 0.0779(2) 0.2437(2) 0.0413(10) Uani 1 1 d . G 1
H6' H 0.1554 0.0810 0.2448 0.050 Uiso 1 1 calc R G 1
C7' C 0.2070(2) 0.0930(2) 0.1868(2) 0.0389(10) Uani 1 1 d . G 1
H7' H 0.1772 0.1052 0.1487 0.047 Uiso 1 1 calc R G 1
C8' C 0.26394(19) 0.09047(19) 0.1854(2) 0.0343(9) Uani 1 1 d . G 1
C9' C 0.3391(2) 0.0341(2) 0.3598(2) 0.0419(11) Uani 1 1 d . G 1
C10' C 0.3649(3) 0.0706(3) 0.4128(3) 0.0546(14) Uani 1 1 d . G 1
C11' C 0.4070(3) 0.0482(3) 0.4682(3) 0.0661(18) Uani 1 1 d . G 1
H11 H 0.4249 0.0712 0.5051 0.079 Uiso 1 1 calc R G 1
C12' C 0.4231(3) -0.0054(3) 0.4705(3) 0.0645(17) Uani 1 1 d . G 1
H12 H 0.4522 -0.0189 0.5084 0.077 Uiso 1 1 calc R G 1
C13' C 0.3975(2) -0.0400(3) 0.4187(3) 0.0547(14) Uani 1 1 d . G 1
H13 H 0.4088 -0.0774 0.4215 0.066 Uiso 1 1 calc R G 1
C14' C 0.3554(2) -0.0215(2) 0.3620(2) 0.0431(11) Uani 1 1 d . G 1
C15' C 0.3469(4) 0.1299(3) 0.4104(3) 0.076(2) Uani 1 1 d . G 1
H15 H 0.3092 0.1327 0.3742 0.091 Uiso 1 1 calc R G 1
C16' C 0.3364(6) 0.1507(4) 0.4731(5) 0.118(4) Uani 1 1 d . G 1
H16A H 0.3038 0.1309 0.4803 0.178 Uiso 1 1 calc R G 1
H16B H 0.3276 0.1900 0.4685 0.178 Uiso 1 1 calc R G 1
H16C H 0.3710 0.1447 0.5112 0.178 Uiso 1 1 calc R G 1
C17' C 0.3879(9) 0.1667(5) 0.3906(7) 0.165(7) Uani 1 1 d . G 1
H17A H 0.3758 0.2049 0.3916 0.247 Uiso 1 1 calc R G 1
H17B H 0.3879 0.1573 0.3454 0.247 Uiso 1 1 calc R G 1
H17C H 0.4268 0.1619 0.4218 0.247 Uiso 1 1 calc R G 1
C18' C 0.3280(3) -0.0612(2) 0.3056(3) 0.0490(12) Uani 1 1 d . G 1
H18 H 0.2979 -0.0409 0.2704 0.059 Uiso 1 1 calc R G 1
C19' C 0.2988(3) -0.1093(3) 0.3286(3) 0.0639(16) Uani 1 1 d . G 1
H19A H 0.3273 -0.1292 0.3642 0.096 Uiso 1 1 calc R G 1
H19B H 0.2822 -0.1341 0.2910 0.096 Uiso 1 1 calc R G 1
H19C H 0.2682 -0.0955 0.3453 0.096 Uiso 1 1 calc R G 1
C20' C 0.3731(4) -0.0827(3) 0.2742(4) 0.075(2) Uani 1 1 d . G 1
H20A H 0.3910 -0.0516 0.2585 0.113 Uiso 1 1 calc R G 1
H20B H 0.3543 -0.1067 0.2365 0.113 Uiso 1 1 calc R G 1
H20C H 0.4028 -0.1033 0.3076 0.113 Uiso 1 1 calc R G 1
C21' C 0.27962(19) 0.1065(2) 0.1245(2) 0.0363(10) Uani 1 1 d . G 1
C22' C 0.2810(2) 0.0661(2) 0.0774(2) 0.0426(11) Uani 1 1 d . G 1
C23' C 0.2968(3) 0.0812(3) 0.0224(3) 0.0524(13) Uani 1 1 d . G 1
H23 H 0.2983 0.0543 -0.0096 0.063 Uiso 1 1 calc R G 1
C24' C 0.3104(3) 0.1348(3) 0.0136(3) 0.0620(16) Uani 1 1 d . G 1
H24 H 0.3211 0.1445 -0.0245 0.074 Uiso 1 1 calc R G 1
C25' C 0.3087(3) 0.1745(3) 0.0589(3) 0.0553(14) Uani 1 1 d . G 1
H25 H 0.3181 0.2113 0.0519 0.066 Uiso 1 1 calc R G 1
C26' C 0.2930(2) 0.1609(2) 0.1155(2) 0.0441(11) Uani 1 1 d . G 1
C27' C 0.2660(3) 0.0068(2) 0.0861(3) 0.0530(13) Uani 1 1 d . G 1
H27 H 0.2602 0.0038 0.1309 0.064 Uiso 1 1 calc R G 1
C28' C 0.2115(4) -0.0110(5) 0.0361(7) 0.133(5) Uani 1 1 d . G 1
H28A H 0.2189 -0.0199 -0.0059 0.199 Uiso 1 1 calc R G 1
H28B H 0.1830 0.0186 0.0285 0.199 Uiso 1 1 calc R G 1
H28C H 0.1966 -0.0436 0.0525 0.199 Uiso 1 1 calc R G 1
C29' C 0.3137(5) -0.0318(4) 0.0858(8) 0.140(5) Uani 1 1 d . G 1
H29A H 0.3503 -0.0178 0.1155 0.209 Uiso 1 1 calc R G 1
H29B H 0.3162 -0.0348 0.0404 0.209 Uiso 1 1 calc R G 1
H29C H 0.3059 -0.0680 0.1012 0.209 Uiso 1 1 calc R G 1
C30' C 0.2920(3) 0.2051(2) 0.1658(3) 0.0501(12) Uani 1 1 d . G 1
H30 H 0.2796 0.1873 0.2018 0.060 Uiso 1 1 calc R G 1
C31' C 0.2481(4) 0.2494(3) 0.1346(4) 0.079(2) Uani 1 1 d . G 1
H31A H 0.2568 0.2651 0.0960 0.119 Uiso 1 1 calc R G 1
H31B H 0.2499 0.2783 0.1674 0.119 Uiso 1 1 calc R G 1
H31C H 0.2094 0.2334 0.1202 0.119 Uiso 1 1 calc R G 1
C32' C 0.3531(3) 0.2278(3) 0.1980(4) 0.0704(18) Uani 1 1 d . G 1
H32A H 0.3794 0.1976 0.2177 0.106 Uiso 1 1 calc R G 1
H32B H 0.3526 0.2541 0.2329 0.106 Uiso 1 1 calc R G 1
H32C H 0.3663 0.2461 0.1641 0.106 Uiso 1 1 calc R G 1
I1B I 0.9102(4) 0.0678(4) 0.1206(5) 0.04074(14) Uani 0.0469(8) 1 d P A 2
Mo1B Mo 1.0164(4) 0.0635(3) 0.2101(4) 0.03343(17) Uani 0.0469(8) 1 d P . 2
I1B' I 0.44932(18) 0.11859(15) 0.1055(2) 0.0407(2) Uani 0.0936(7) 1 d P G 3
Mo1C Mo 0.48485(17) 0.0409(2) 0.1989(2) 0.03948(19) Uani 0.0936(7) 1 d P . 3
I1C' I 0.47716(3) -0.00188(4) 0.15446(5) 0.0526(2) Uani 0.50 1 d P G 2
O1B' O 0.4714(5) 0.1507(4) 0.1407(5) 0.0407(2) Uani 0.50 1 d P G 2
C2B' C 0.4805(4) 0.1277(4) 0.1814(5) 0.0407(2) Uani 0.50 1 d P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C3 Mo1 C3 177.4(3) 2_755 .
C3 Mo1 C2 88.70(13) 2_755 .
C3 Mo1 C2 88.70(13) . .
C3 Mo1 C1 91.30(13) 2_755 .
C3 Mo1 C1 91.30(13) . .
C2 Mo1 C1 180.000(1) . .
C3 Mo1 I1 96.29(14) 2_755 .
C3 Mo1 I1 83.73(14) . .
C2 Mo1 I1 90.346(14) . .
C1 Mo1 I1 89.654(14) . .
C3 Mo1 I1 83.73(14) 2_755 2_755
C3 Mo1 I1 96.29(14) . 2_755
C2 Mo1 I1 90.346(14) . 2_755
C1 Mo1 I1 89.654(14) . 2_755
I1 Mo1 I1 179.31(3) . 2_755
C1 N1 C4 180.000(1) . .
C2 N2 C20 180.000(1) . .
N1 C1 Mo1 180.0 . .
N2 C2 Mo1 180.0 . .
O1 C3 Mo1 178.6(5) . .
N1 C4 C5 118.1(3) . 2_755
N1 C4 C5 118.1(3) . .
C5 C4 C5 123.8(6) 2_755 .
C6 C5 C4 116.7(5) . .
C6 C5 C8 121.7(5) . .
C4 C5 C8 121.6(5) . .
C7 C6 C5 121.4(5) . .
C6 C7 C6 120.0(7) 2_755 .
C9 C8 C13 121.5(5) . .
C9 C8 C5 119.4(5) . .
C13 C8 C5 119.1(5) . .
C8 C9 C10 118.1(5) . .
C8 C9 C14 123.4(5) . .
C10 C9 C14 118.5(5) . .
C11 C10 C9 120.3(6) . .
C10 C11 C12 121.2(6) . .
C11 C12 C13 120.3(6) . .
C12 C13 C8 118.6(6) . .
C12 C13 C17 119.7(5) . .
C8 C13 C17 121.7(5) . .
C9 C14 C15 111.0(5) . .
C9 C14 C16 111.6(5) . .
C15 C14 C16 113.2(6) . .
C13 C17 C18 113.1(6) . .
C13 C17 C19 111.5(6) . .
C18 C17 C19 110.4(6) . .
N2 C20 C21 118.5(3) . 2_755
N2 C20 C21 118.5(3) . .
C21 C20 C21 123.1(6) 2_755 .
C20 C21 C22 117.3(4) . .
C20 C21 C24 121.5(4) . .
C22 C21 C24 121.3(4) . .
C23 C22 C21 120.4(5) . .
C22 C23 C22 121.6(7) 2_755 .
C29 C24 C25 121.4(4) . .
C29 C24 C21 119.1(4) . .
C25 C24 C21 119.4(4) . .
C26 C25 C24 118.0(5) . .
C26 C25 C30 121.2(4) . .
C24 C25 C30 120.8(4) . .
C25 C26 C27 121.3(5) . .
C28 C27 C26 120.3(5) . .
C27 C28 C29 120.6(5) . .
C28 C29 C24 118.4(4) . .
C28 C29 C33 119.6(5) . .
C24 C29 C33 122.0(4) . .
C31 C30 C32 109.9(5) . .
C31 C30 C25 111.6(5) . .
C32 C30 C25 114.1(4) . .
C29 C33 C35 111.3(4) . .
C29 C33 C34 111.6(4) . .
C35 C33 C34 110.9(5) . .
Mo1C Mo1' Mo1C 115.7(5) 2_655 .
Mo1C Mo1' C2' 103.8(5) 2_655 .
Mo1C Mo1' C2' 12.6(5) . .
Mo1C Mo1' C2' 12.6(5) 2_655 2_655
Mo1C Mo1' C2' 103.8(5) . 2_655
C2' Mo1' C2' 92.2(9) . 2_655
Mo1C Mo1' C2B' 79.0(4) 2_655 2_655
Mo1C Mo1' C2B' 165.2(4) . 2_655
C2' Mo1' C2B' 175.3(5) . 2_655
C2' Mo1' C2B' 90.9(5) 2_655 2_655
Mo1C Mo1' C2B' 165.2(4) 2_655 .
Mo1C Mo1' C2B' 79.0(4) . .
C2' Mo1' C2B' 90.9(5) . .
C2' Mo1' C2B' 175.3(5) 2_655 .
C2B' Mo1' C2B' 86.2(6) 2_655 .
Mo1C Mo1' C1' 86.6(2) 2_655 2_655
Mo1C Mo1' C1' 94.4(3) . 2_655
C2' Mo1' C1' 89.7(4) . 2_655
C2' Mo1' C1' 91.6(4) 2_655 2_655
C2B' Mo1' C1' 86.7(3) 2_655 2_655
C2B' Mo1' C1' 91.9(3) . 2_655
Mo1C Mo1' C1' 94.4(3) 2_655 .
Mo1C Mo1' C1' 86.6(2) . .
C2' Mo1' C1' 91.6(4) . .
C2' Mo1' C1' 89.7(4) 2_655 .
C2B' Mo1' C1' 91.9(3) 2_655 .
C2B' Mo1' C1' 86.7(3) . .
C1' Mo1' C1' 178.0(3) 2_655 .
Mo1C Mo1' I1C' 9.7(2) 2_655 2_655
Mo1C Mo1' I1C' 106.4(2) . 2_655
C2' Mo1' I1C' 94.8(4) . 2_655
C2' Mo1' I1C' 2.9(4) 2_655 2_655
C2B' Mo1' I1C' 88.3(3) 2_655 2_655
C2B' Mo1' I1C' 174.0(3) . 2_655
C1' Mo1' I1C' 90.19(15) 2_655 2_655
C1' Mo1' I1C' 91.10(16) . 2_655
Mo1C Mo1' I1C' 106.4(2) 2_655 .
Mo1C Mo1' I1C' 9.7(2) . .
C2' Mo1' I1C' 2.9(4) . .
C2' Mo1' I1C' 94.8(4) 2_655 .
C2B' Mo1' I1C' 174.0(3) 2_655 .
C2B' Mo1' I1C' 88.3(3) . .
C1' Mo1' I1C' 91.10(16) 2_655 .
C1' Mo1' I1C' 90.19(15) . .
I1C' Mo1' I1C' 97.33(4) 2_655 .
Mo1C Mo1' I1' 66.3(2) 2_655 2_655
Mo1C Mo1' I1' 176.5(2) . 2_655
C2' Mo1' I1' 170.1(4) . 2_655
C2' Mo1' I1' 78.0(4) 2_655 2_655
C2B' Mo1' I1' 12.9(3) 2_655 2_655
C2B' Mo1' I1' 99.0(3) . 2_655
C1' Mo1' I1' 88.57(16) 2_655 2_655
C1' Mo1' I1' 90.34(15) . 2_655
I1C' Mo1' I1' 75.45(3) 2_655 2_655
I1C' Mo1' I1' 172.77(3) . 2_655
Mo1C Mo1' I1' 176.5(2) 2_655 .
Mo1C Mo1' I1' 66.3(2) . .
C2' Mo1' I1' 78.0(4) . .
C2' Mo1' I1' 170.1(4) 2_655 .
C2B' Mo1' I1' 99.0(3) 2_655 .
C2B' Mo1' I1' 12.9(3) . .
C1' Mo1' I1' 90.34(15) 2_655 .
C1' Mo1' I1' 88.57(16) . .
I1C' Mo1' I1' 172.77(3) 2_655 .
I1C' Mo1' I1' 75.45(3) . .
I1' Mo1' I1' 111.77(4) 2_655 .
C1' N1' C3' 178.6(5) . .
N1' C1' Mo1' 178.9(5) . .
O1' C2' Mo1' 171.7(10) . .
N1' C3' C4' 118.3(4) . .
N1' C3' C8' 118.7(4) . .
C4' C3' C8' 123.0(4) . .
C5' C4' C3' 116.9(4) . .
C5' C4' C9' 121.7(4) . .
C3' C4' C9' 121.4(4) . .
C6' C5' C4' 121.4(4) . .
C5' C6' C7' 121.0(4) . .
C6' C7' C8' 120.1(4) . .
C7' C8' C3' 117.5(4) . .
C7' C8' C21' 121.6(4) . .
C3' C8' C21' 120.9(4) . .
C14' C9' C10' 121.8(5) . .
C14' C9' C4' 119.1(4) . .
C10' C9' C4' 119.1(5) . .
C11' C10' C9' 116.4(6) . .
C11' C10' C15' 122.1(6) . .
C9' C10' C15' 121.5(5) . .
C12' C11' C10' 122.1(6) . .
C11' C12' C13' 120.5(5) . .
C12' C13' C14' 121.3(6) . .
C13' C14' C9' 117.9(5) . .
C13' C14' C18' 119.6(5) . .
C9' C14' C18' 122.4(4) . .
C17' C15' C10' 111.9(9) . .
C17' C15' C16' 110.5(8) . .
C10' C15' C16' 114.8(7) . .
C14' C18' C19' 112.0(5) . .
C14' C18' C20' 110.8(5) . .
C19' C18' C20' 110.0(5) . .
C26' C21' C22' 120.9(4) . .
C26' C21' C8' 119.8(4) . .
C22' C21' C8' 119.3(4) . .
C23' C22' C21' 118.7(5) . .
C23' C22' C27' 119.8(5) . .
C21' C22' C27' 121.5(5) . .
C24' C23' C22' 120.6(5) . .
C25' C24' C23' 121.2(5) . .
C24' C25' C26' 120.2(6) . .
C21' C26' C25' 118.5(5) . .
C21' C26' C30' 121.7(4) . .
C25' C26' C30' 119.7(5) . .
C28' C27' C29' 109.8(9) . .
C28' C27' C22' 112.9(6) . .
C29' C27' C22' 112.4(6) . .
C26' C30' C31' 111.3(5) . .
C26' C30' C32' 110.1(5) . .
C31' C30' C32' 113.0(6) . .
Mo1B Mo1B I1B 92.3(5) 2_755 .
Mo1C I1B' Mo1' 21.92(12) . .
Mo1' Mo1C Mo1C 32.1(2) . 2_655
Mo1' Mo1C I1B' 102.6(3) . .
Mo1C Mo1C I1B' 134.62(16) 2_655 .
O1B' C2B' Mo1' 167.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Mo1 2.7003(4) .
Mo1 C3 2.077(5) 2_755
Mo1 C3 2.077(5) .
Mo1 C2 2.135(7) .
Mo1 C1 2.152(7) .
Mo1 I1 2.7003(4) 2_755
O1 C3 1.098(7) .
N1 C1 1.159(10) .
N1 C4 1.404(9) .
N2 C2 1.156(9) .
N2 C20 1.399(9) .
C4 C5 1.407(6) 2_755
C4 C5 1.407(6) .
C5 C6 1.395(7) .
C5 C8 1.485(7) .
C6 C7 1.394(7) .
C7 C6 1.394(7) 2_755
C8 C9 1.390(8) .
C8 C13 1.409(8) .
C9 C10 1.411(8) .
C9 C14 1.517(8) .
C10 C11 1.373(10) .
C11 C12 1.380(10) .
C12 C13 1.390(9) .
C13 C17 1.526(9) .
C14 C15 1.523(9) .
C14 C16 1.528(9) .
C17 C18 1.537(10) .
C17 C19 1.541(10) .
C20 C21 1.399(5) 2_755
C20 C21 1.399(5) .
C21 C22 1.405(7) .
C21 C24 1.496(6) .
C22 C23 1.376(6) .
C23 C22 1.376(6) 2_755
C24 C29 1.406(7) .
C24 C25 1.413(6) .
C25 C26 1.386(7) .
C25 C30 1.529(7) .
C26 C27 1.387(8) .
C27 C28 1.386(8) .
C28 C29 1.395(7) .
C29 C33 1.525(6) .
C30 C31 1.517(8) .
C30 C32 1.523(7) .
C33 C35 1.532(8) .
C33 C34 1.534(7) .
I1' Mo1' 2.7917(10) .
Mo1' Mo1C 1.213(5) 2_655
Mo1' Mo1C 1.213(5) .
Mo1' C2' 1.80(2) .
Mo1' C2' 1.80(2) 2_655
Mo1' C2B' 2.016(11) 2_655
Mo1' C2B' 2.016(11) .
Mo1' C1' 2.131(6) 2_655
Mo1' C1' 2.131(6) .
Mo1' I1C' 2.5557(12) 2_655
Mo1' I1C' 2.5557(12) .
Mo1' I1' 2.7916(10) 2_655
O1' C2' 1.45(2) .
N1' C1' 1.159(7) .
N1' C3' 1.400(6) .
C3' C4' 1.401(7) .
C3' C8' 1.401(6) .
C4' C5' 1.390(7) .
C4' C9' 1.490(7) .
C5' C6' 1.376(7) .
C6' C7' 1.383(7) .
C7' C8' 1.400(7) .
C8' C21' 1.502(6) .
C9' C14' 1.408(8) .
C9' C10' 1.416(8) .
C10' C11' 1.408(9) .
C10' C15' 1.508(10) .
C11' C12' 1.361(11) .
C12' C13' 1.370(10) .
C13' C14' 1.390(7) .
C14' C18' 1.521(8) .
C15' C17' 1.497(16) .
C15' C16' 1.512(11) .
C18' C19' 1.527(8) .
C18' C20' 1.540(9) .
C21' C26' 1.394(8) .
C21' C22' 1.407(7) .
C22' C23' 1.381(8) .
C22' C27' 1.516(8) .
C23' C24' 1.376(10) .
C24' C25' 1.369(9) .
C25' C26' 1.401(8) .
C26' C30' 1.517(8) .
C27' C28' 1.485(10) .
C27' C29' 1.501(11) .
C30' C31' 1.521(9) .
C30' C32' 1.537(9) .
I1B Mo1B 2.697(11) .
Mo1B Mo1B 2.076(19) 2_755
I1B' Mo1C 2.678(6) .
Mo1C Mo1C 2.055(9) 2_655
O1B' C2B' 0.992(15) .
