#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:35:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179068 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303090.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_4303090
loop_
_publ_author_name
'Treffly B. Ditri'
'Brian J. Fox'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
Effective Control of Ligation and Geometric Isomerism: Direct Comparison of
Steric Properties Associated with Bis-mesityl and
Bis-diisopropylphenyl m-Terphenyl Isocyanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8362
_journal_page_last               8375
_journal_paper_doi               10.1021/ic9010828
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C66 H74 Mo N2 O4'
_chemical_formula_weight         1055.21
_chemical_name_common            Mo(CO)4(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                 108.3150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0662(17)
_cell_length_b                   23.9799(17)
_cell_length_c                   21.1907(15)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.24
_cell_volume                     11609.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            101417
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         13455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+8.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                8421
_reflns_number_total             13455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010828_si_002_08.cif
_cod_data_source_block           jfig163
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303090
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
Mo1 Mo 1.0000 0.561369(12) 0.7500 0.01364(8) Uani 1 2 d S . .
O1 O 1.12222(8) 0.56294(8) 0.86629(9) 0.0320(4) Uani 1 1 d . . .
N1 N 1.0000 0.42561(11) 0.7500 0.0156(6) Uani 1 2 d S . .
C1 C 1.0000 0.47433(14) 0.7500 0.0150(7) Uani 1 2 d S . .
Mo2 Mo 0.5000 0.563584(12) 0.7500 0.01383(8) Uani 1 2 d S . .
O2 O 1.05809(8) 0.55598(8) 0.63412(9) 0.0271(4) Uani 1 1 d . . .
N2 N 1.0000 0.69751(11) 0.7500 0.0184(7) Uani 1 2 d S . .
C2 C 1.0000 0.64861(15) 0.7500 0.0177(8) Uani 1 2 d S . .
N3 N 0.36336(8) 0.56592(8) 0.74436(9) 0.0163(4) Uani 1 1 d . . .
C3 C 1.03770(11) 0.55890(10) 0.67608(12) 0.0191(5) Uani 1 1 d . . .
C4 C 1.07892(11) 0.56227(10) 0.82395(12) 0.0201(5) Uani 1 1 d . . .
C5 C 0.41217(10) 0.56482(10) 0.74608(11) 0.0147(5) Uani 1 1 d . . .
O6 O 0.47638(8) 0.47218(7) 0.63574(9) 0.0279(4) Uani 1 1 d . . .
C6 C 0.52069(11) 0.62106(11) 0.82607(13) 0.0199(6) Uani 1 1 d . . .
C7 C 0.48421(10) 0.50467(10) 0.67705(13) 0.0178(5) Uani 1 1 d . . .
O8 O 0.53373(9) 0.65084(8) 0.87051(9) 0.0322(5) Uani 1 1 d . . .
C12 C 1.06192(11) 0.39119(10) 0.63320(12) 0.0179(5) Uani 1 1 d . . .
C16 C 0.93962(11) 0.75138(10) 0.62941(12) 0.0180(5) Uani 1 1 d . . .
C18 C 0.33156(11) 0.43533(10) 0.80892(12) 0.0206(5) Uani 1 1 d . . .
H18 H 0.3012 0.4554 0.7727 0.025 Uiso 1 1 calc R . .
C20 C 1.0000 0.25317(14) 0.7500 0.0203(8) Uani 1 2 d S . .
H20 H 1.0000 0.2136 0.7500 0.024 Uiso 1 2 calc SR . .
C21 C 0.23430(10) 0.55624(10) 0.79936(12) 0.0178(5) Uani 1 1 d . . .
H21 H 0.2240 0.5462 0.8376 0.021 Uiso 1 1 calc R . .
C23 C 0.27897(10) 0.60078(10) 0.62476(12) 0.0172(5) Uani 1 1 d . . .
C25 C 0.88111(11) 0.73602(10) 0.61623(12) 0.0218(6) Uani 1 1 d . . .
C27 C 0.35716(11) 0.47623(10) 0.86550(12) 0.0186(5) Uani 1 1 d . . .
C29 C 0.40626(11) 0.54930(11) 0.97049(13) 0.0252(6) Uani 1 1 d . . .
H29 H 0.4235 0.5738 1.0065 0.030 Uiso 1 1 calc R . .
C31 C 0.30526(10) 0.56822(10) 0.74365(12) 0.0155(5) Uani 1 1 d . . .
C33 C 0.33892(10) 0.53237(10) 0.86161(12) 0.0172(5) Uani 1 1 d . . .
C35 C 1.00336(10) 0.33958(10) 0.69333(12) 0.0160(5) Uani 1 1 d . . .
C37 C 0.97071(11) 0.84148(10) 0.69262(13) 0.0205(6) Uani 1 1 d . . .
H37 H 0.9506 0.8618 0.6537 0.025 Uiso 1 1 calc R . .
C39 C 1.0000 0.86982(15) 0.7500 0.0205(8) Uani 1 2 d S . .
H39 H 1.0000 0.9094 0.7500 0.025 Uiso 1 2 calc SR . .
C40 C 0.29214(10) 0.55235(9) 0.80087(12) 0.0162(5) Uani 1 1 d . . .
C42 C 0.20502(11) 0.58899(10) 0.68624(12) 0.0187(5) Uani 1 1 d . . .
H42 H 0.1750 0.6010 0.6477 0.022 Uiso 1 1 calc R . .
C44 C 1.14735(11) 0.43672(11) 0.71881(13) 0.0265(6) Uani 1 1 d . . .
H44A H 1.1603 0.4557 0.6849 0.040 Uiso 1 1 calc R . .
H44B H 1.1812 0.4292 0.7579 0.040 Uiso 1 1 calc R . .
H44C H 1.1196 0.4606 0.7315 0.040 Uiso 1 1 calc R . .
C46 C 1.00703(11) 0.37144(9) 0.63393(11) 0.0151(5) Uani 1 1 d . . .
C48 C 1.06430(11) 0.42066(10) 0.57734(12) 0.0212(6) Uani 1 1 d . . .
H48 H 1.1009 0.4343 0.5758 0.025 Uiso 1 1 calc R . .
C50 C 0.95596(11) 0.38149(10) 0.58069(12) 0.0190(5) Uani 1 1 d . . .
C52 C 0.28171(11) 0.55858(11) 0.58012(12) 0.0216(6) Uani 1 1 d . . .
C54 C 0.36377(11) 0.56953(11) 0.91405(12) 0.0218(6) Uani 1 1 d . . .
C56 C 1.01456(12) 0.43034(10) 0.52436(12) 0.0231(6) Uani 1 1 d . . .
H56 H 1.0172 0.4501 0.4865 0.028 Uiso 1 1 calc R . .
C58 C 1.0000 0.75571(14) 0.7500 0.0168(8) Uani 1 2 d S . .
C59 C 0.29305(11) 0.65606(10) 0.61479(12) 0.0199(6) Uani 1 1 d . . .
C61 C 1.00339(11) 0.28174(10) 0.69474(12) 0.0194(6) Uani 1 1 d . . .
H61 H 1.0058 0.2615 0.6572 0.023 Uiso 1 1 calc R . .
C63 C 0.26249(10) 0.58604(10) 0.68548(12) 0.0155(5) Uani 1 1 d . . .
C65 C 0.97108(12) 0.73611(10) 0.58602(13) 0.0236(6) Uani 1 1 d . . .
C67 C 0.39951(11) 0.45846(11) 0.92293(13) 0.0228(6) Uani 1 1 d . . .
H67 H 0.4121 0.4207 0.9264 0.027 Uiso 1 1 calc R . .
C69 C 1.11747(11) 0.38150(10) 0.69066(12) 0.0199(6) Uani 1 1 d . . .
H69 H 1.1064 0.3622 0.7268 0.024 Uiso 1 1 calc R . .
C71 C 0.34676(12) 0.63112(11) 0.90906(13) 0.0277(6) Uani 1 1 d . . .
H71 H 0.3097 0.6352 0.8711 0.033 Uiso 1 1 calc R . .
C73 C 0.96084(12) 0.41131(10) 0.52630(13) 0.0225(6) Uani 1 1 d . . .
H73 H 0.9267 0.4187 0.4899 0.027 Uiso 1 1 calc R . .
C75 C 0.85458(12) 0.70353(11) 0.56021(13) 0.0280(6) Uani 1 1 d . . .
H75 H 0.8149 0.6924 0.5508 0.034 Uiso 1 1 calc R . .
C77 C 0.31046(12) 0.66831(11) 0.55955(13) 0.0261(6) Uani 1 1 d . . .
H77 H 0.3205 0.7055 0.5522 0.031 Uiso 1 1 calc R . .
C79 C 0.97013(11) 0.78367(10) 0.69096(12) 0.0178(5) Uani 1 1 d . . .
C81 C 0.42364(12) 0.49426(11) 0.97491(13) 0.0258(6) Uani 1 1 d . . .
H81 H 0.4523 0.4811 1.0140 0.031 Uiso 1 1 calc R . .
C83 C 0.89628(11) 0.36280(11) 0.58342(13) 0.0251(6) Uani 1 1 d . . .
H83 H 0.9030 0.3319 0.6166 0.030 Uiso 1 1 calc R . .
C85 C 0.29887(12) 0.57294(11) 0.52520(13) 0.0287(7) Uani 1 1 d . . .
H85 H 0.3006 0.5450 0.4941 0.034 Uiso 1 1 calc R . .
C87 C 0.29144(12) 0.70224(11) 0.66332(14) 0.0271(6) Uani 1 1 d . . .
H87 H 0.2751 0.6863 0.6974 0.033 Uiso 1 1 calc R . .
C89 C 0.94278(13) 0.70359(11) 0.53075(14) 0.0309(7) Uani 1 1 d . . .
H89 H 0.9633 0.6924 0.5012 0.037 Uiso 1 1 calc R . .
C90 C 1.0000 0.36751(13) 0.7500 0.0135(7) Uani 1 2 d S . .
C91 C 0.19127(11) 0.57452(10) 0.74305(12) 0.0197(6) Uani 1 1 d . . .
H91 H 0.1519 0.5772 0.7432 0.024 Uiso 1 1 calc R . .
C93 C 1.07434(13) 0.70134(12) 0.62036(15) 0.0369(7) Uani 1 1 d . . .
H93A H 1.0692 0.6851 0.6606 0.055 Uiso 1 1 calc R . .
H93B H 1.1152 0.7126 0.6294 0.055 Uiso 1 1 calc R . .
H93C H 1.0640 0.6736 0.5846 0.055 Uiso 1 1 calc R . .
C95 C 0.26785(13) 0.49792(11) 0.59068(14) 0.0291(7) Uani 1 1 d . . .
H95 H 0.2560 0.4961 0.6318 0.035 Uiso 1 1 calc R . .
C97 C 0.88539(13) 0.68742(11) 0.51848(13) 0.0304(6) Uani 1 1 d . . .
H97 H 0.8669 0.6649 0.4808 0.037 Uiso 1 1 calc R . .
C99 C 0.85619(12) 0.34056(13) 0.51787(15) 0.0366(7) Uani 1 1 d . . .
H99A H 0.8199 0.3269 0.5240 0.055 Uiso 1 1 calc R . .
H99B H 0.8757 0.3100 0.5026 0.055 Uiso 1 1 calc R . .
H99C H 0.8471 0.3705 0.4847 0.055 Uiso 1 1 calc R . .
C101 C 0.37885(13) 0.41407(12) 0.78047(14) 0.0309(7) Uani 1 1 d . . .
H10A H 0.3962 0.4457 0.7641 0.046 Uiso 1 1 calc R . .
H10B H 0.3613 0.3883 0.7438 0.046 Uiso 1 1 calc R . .
H10C H 0.4093 0.3947 0.8154 0.046 Uiso 1 1 calc R . .
C103 C 0.31327(12) 0.62699(12) 0.51546(13) 0.0302(7) Uani 1 1 d . . .
H103 H 0.3253 0.6360 0.4780 0.036 Uiso 1 1 calc R . .
C105 C 1.15983(12) 0.34391(11) 0.67023(13) 0.0296(7) Uani 1 1 d . . .
H10D H 1.1400 0.3092 0.6516 0.044 Uiso 1 1 calc R . .
H10E H 1.1935 0.3355 0.7092 0.044 Uiso 1 1 calc R . .
H10F H 1.1732 0.3629 0.6367 0.044 Uiso 1 1 calc R . .
C107 C 1.03473(12) 0.75216(11) 0.59944(14) 0.0291(7) Uani 1 1 d . . .
H107 H 1.0454 0.7790 0.6375 0.035 Uiso 1 1 calc R . .
C109 C 0.84579(12) 0.75292(11) 0.66166(14) 0.0282(6) Uani 1 1 d . . .
H109 H 0.8718 0.7759 0.6986 0.034 Uiso 1 1 calc R . .
C111 C 0.30214(12) 0.38574(12) 0.83110(14) 0.0317(7) Uani 1 1 d . . .
H11A H 0.3315 0.3648 0.8656 0.047 Uiso 1 1 calc R . .
H11B H 0.2844 0.3614 0.7930 0.047 Uiso 1 1 calc R . .
H11C H 0.2717 0.3994 0.8490 0.047 Uiso 1 1 calc R . .
C113 C 0.79363(14) 0.78872(13) 0.62464(16) 0.0447(9) Uani 1 1 d . . .
H11D H 0.7672 0.7671 0.5883 0.067 Uiso 1 1 calc R . .
H11E H 0.8073 0.8217 0.6065 0.067 Uiso 1 1 calc R . .
H11F H 0.7727 0.8005 0.6553 0.067 Uiso 1 1 calc R . .
C116 C 0.25209(14) 0.75030(12) 0.62863(16) 0.0428(8) Uani 1 1 d . . .
H11G H 0.2690 0.7684 0.5974 0.064 Uiso 1 1 calc R . .
H11H H 0.2489 0.7775 0.6618 0.064 Uiso 1 1 calc R . .
H11I H 0.2131 0.7359 0.6044 0.064 Uiso 1 1 calc R . .
C118 C 0.33534(16) 0.65330(13) 0.97090(16) 0.0464(9) Uani 1 1 d . . .
H11J H 0.3050 0.6307 0.9804 0.070 Uiso 1 1 calc R . .
H11K H 0.3222 0.6921 0.9636 0.070 Uiso 1 1 calc R . .
H11L H 0.3715 0.6514 1.0086 0.070 Uiso 1 1 calc R . .
C120 C 0.35333(13) 0.72344(12) 0.69925(15) 0.0395(8) Uani 1 1 d . . .
H12A H 0.3776 0.6925 0.7229 0.059 Uiso 1 1 calc R . .
H12B H 0.3516 0.7525 0.7311 0.059 Uiso 1 1 calc R . .
H12C H 0.3704 0.7389 0.6667 0.059 Uiso 1 1 calc R . .
C122 C 1.04502(14) 0.78150(13) 0.53983(16) 0.0434(8) Uani 1 1 d . . .
H12D H 1.0343 0.7564 0.5014 0.065 Uiso 1 1 calc R . .
H12E H 1.0864 0.7916 0.5508 0.065 Uiso 1 1 calc R . .
H12F H 1.0210 0.8153 0.5291 0.065 Uiso 1 1 calc R . .
C124 C 0.86592(13) 0.41023(14) 0.60819(16) 0.0464(9) Uani 1 1 d . . .
H12G H 0.8589 0.4414 0.5768 0.070 Uiso 1 1 calc R . .
H12H H 0.8909 0.4226 0.6520 0.070 Uiso 1 1 calc R . .
H12I H 0.8285 0.3969 0.6116 0.070 Uiso 1 1 calc R . .
C127 C 0.82616(14) 0.70208(13) 0.69260(15) 0.0415(8) Uani 1 1 d . . .
H12J H 0.7999 0.6792 0.6574 0.062 Uiso 1 1 calc R . .
H12K H 0.8056 0.7144 0.7233 0.062 Uiso 1 1 calc R . .
H12L H 0.8605 0.6800 0.7169 0.062 Uiso 1 1 calc R . .
C129 C 0.39377(16) 0.66627(13) 0.89319(18) 0.0513(9) Uani 1 1 d . . .
H12M H 0.4308 0.6627 0.9294 0.077 Uiso 1 1 calc R . .
H12N H 0.3816 0.7055 0.8884 0.077 Uiso 1 1 calc R . .
H12O H 0.3990 0.6531 0.8516 0.077 Uiso 1 1 calc R . .
C131 C 0.32175(15) 0.46146(12) 0.60177(17) 0.0462(9) Uani 1 1 d . . .
H13A H 0.3128 0.4234 0.6122 0.069 Uiso 1 1 calc R . .
H13B H 0.3539 0.4764 0.6388 0.069 Uiso 1 1 calc R . .
H13C H 0.3334 0.4611 0.5614 0.069 Uiso 1 1 calc R . .
C132 C 0.21730(15) 0.47533(14) 0.53334(17) 0.0524(9) Uani 1 1 d . . .
H13D H 0.2272 0.4778 0.4920 0.079 Uiso 1 1 calc R . .
H13E H 0.1820 0.4973 0.5291 0.079 Uiso 1 1 calc R . .
H13F H 0.2102 0.4363 0.5420 0.079 Uiso 1 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'
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
C3 Mo1 C3 176.67(14) . 2_756 ?
C3 Mo1 C4 86.68(9) . 2_756 ?
C3 Mo1 C4 93.36(10) 2_756 2_756 ?
C3 Mo1 C4 93.35(10) . . ?
C3 Mo1 C4 86.68(9) 2_756 . ?
C4 Mo1 C4 178.79(14) 2_756 . ?
C3 Mo1 C1 88.34(7) . . ?
C3 Mo1 C1 88.33(7) 2_756 . ?
C4 Mo1 C1 90.60(7) 2_756 . ?
C4 Mo1 C1 90.61(7) . . ?
C3 Mo1 C2 91.66(7) . . ?
C3 Mo1 C2 91.67(7) 2_756 . ?
C4 Mo1 C2 89.40(7) 2_756 . ?
C4 Mo1 C2 89.39(7) . . ?
C1 Mo1 C2 180.000(2) . . ?
C1 N1 C90 180.000(2) . . ?
N1 C1 Mo1 180.0 . . ?
C7 Mo2 C7 92.32(13) . 2_656 ?
C7 Mo2 C6 85.91(9) . 2_656 ?
C7 Mo2 C6 176.67(10) 2_656 2_656 ?
C7 Mo2 C6 176.67(10) . . ?
C7 Mo2 C6 85.91(9) 2_656 . ?
C6 Mo2 C6 95.99(14) 2_656 . ?
C7 Mo2 C5 89.15(9) . 2_656 ?
C7 Mo2 C5 91.97(9) 2_656 2_656 ?
C6 Mo2 C5 90.83(9) 2_656 2_656 ?
C6 Mo2 C5 88.09(9) . 2_656 ?
C7 Mo2 C5 91.98(9) . . ?
C7 Mo2 C5 89.15(9) 2_656 . ?
C6 Mo2 C5 88.09(9) 2_656 . ?
C6 Mo2 C5 90.82(9) . . ?
C5 Mo2 C5 178.37(13) 2_656 . ?
C2 N2 C58 180.000(2) . . ?
N2 C2 Mo1 180.000(2) . . ?
C5 N3 C31 178.5(3) . . ?
O2 C3 Mo1 178.0(2) . . ?
O1 C4 Mo1 178.3(2) . . ?
N3 C5 Mo2 179.3(2) . . ?
O8 C6 Mo2 176.4(2) . . ?
O6 C7 Mo2 178.4(2) . . ?
C48 C12 C46 117.9(2) . . ?
C48 C12 C69 119.9(2) . . ?
C46 C12 C69 122.2(2) . . ?
C25 C16 C65 121.0(2) . . ?
C25 C16 C79 119.9(2) . . ?
C65 C16 C79 119.1(2) . . ?
C27 C18 C111 111.8(2) . . ?
C27 C18 C101 110.9(2) . . ?
C111 C18 C101 109.5(2) . . ?
C61 C20 C61 120.5(3) . 2_756 ?
C91 C21 C40 121.1(2) . . ?
C59 C23 C52 121.1(2) . . ?
C59 C23 C63 119.6(2) . . ?
C52 C23 C63 119.3(2) . . ?
C75 C25 C16 118.7(2) . . ?
C75 C25 C109 119.2(2) . . ?
C16 C25 C109 122.1(2) . . ?
C67 C27 C33 118.3(2) . . ?
C67 C27 C18 119.8(2) . . ?
C33 C27 C18 121.9(2) . . ?
C81 C29 C54 121.1(2) . . ?
N3 C31 C40 118.6(2) . . ?
N3 C31 C63 118.6(2) . . ?
C40 C31 C63 122.8(2) . . ?
C54 C33 C27 120.8(2) . . ?
C54 C33 C40 119.7(2) . . ?
C27 C33 C40 119.4(2) . . ?
C61 C35 C90 117.4(2) . . ?
C61 C35 C46 121.9(2) . . ?
C90 C35 C46 120.7(2) . . ?
C39 C37 C79 120.9(3) . . ?
C37 C39 C37 120.9(3) . 2_756 ?
C21 C40 C31 117.4(2) . . ?
C21 C40 C33 121.3(2) . . ?
C31 C40 C33 121.2(2) . . ?
C91 C42 C63 120.4(2) . . ?
C50 C46 C12 121.4(2) . . ?
C50 C46 C35 119.7(2) . . ?
C12 C46 C35 118.9(2) . . ?
C56 C48 C12 121.3(2) . . ?
C73 C50 C46 118.2(2) . . ?
C73 C50 C83 120.6(2) . . ?
C46 C50 C83 121.1(2) . . ?
C85 C52 C23 118.3(2) . . ?
C85 C52 C95 119.6(2) . . ?
C23 C52 C95 122.1(2) . . ?
C29 C54 C33 118.3(2) . . ?
C29 C54 C71 120.3(2) . . ?
C33 C54 C71 121.4(2) . . ?
C48 C56 C73 120.0(2) . . ?
N2 C58 C79 118.56(16) . 2_756 ?
N2 C58 C79 118.57(16) . . ?
C79 C58 C79 122.9(3) 2_756 . ?
C77 C59 C23 118.5(2) . . ?
C77 C59 C87 119.6(2) . . ?
C23 C59 C87 121.9(2) . . ?
C20 C61 C35 121.0(2) . . ?
C42 C63 C31 117.6(2) . . ?
C42 C63 C23 122.0(2) . . ?
C31 C63 C23 120.4(2) . . ?
C89 C65 C16 118.2(2) . . ?
C89 C65 C107 119.8(2) . . ?
C16 C65 C107 121.9(2) . . ?
C81 C67 C27 121.4(2) . . ?
C12 C69 C105 111.3(2) . . ?
C12 C69 C44 111.5(2) . . ?
C105 C69 C44 110.3(2) . . ?
C118 C71 C54 113.4(2) . . ?
C118 C71 C129 110.1(2) . . ?
C54 C71 C129 110.3(2) . . ?
C56 C73 C50 121.1(2) . . ?
C97 C75 C25 120.6(3) . . ?
C103 C77 C59 120.7(3) . . ?
C37 C79 C58 117.2(2) . . ?
C37 C79 C16 122.5(2) . . ?
C58 C79 C16 120.3(2) . . ?
C67 C81 C29 120.1(2) . . ?
C99 C83 C50 113.9(2) . . ?
C99 C83 C124 109.9(2) . . ?
C50 C83 C124 110.6(2) . . ?
C103 C85 C52 120.9(3) . . ?
C59 C87 C116 111.6(2) . . ?
C59 C87 C120 110.5(2) . . ?
C116 C87 C120 110.4(2) . . ?
C97 C89 C65 120.8(3) . . ?
N1 C90 C35 118.60(15) . . ?
N1 C90 C35 118.61(15) . 2_756 ?
C35 C90 C35 122.8(3) . 2_756 ?
C21 C91 C42 120.6(2) . . ?
C131 C95 C132 110.3(2) . . ?
C131 C95 C52 110.9(2) . . ?
C132 C95 C52 112.3(2) . . ?
C75 C97 C89 120.7(3) . . ?
C85 C103 C77 120.5(2) . . ?
C65 C107 C93 110.7(2) . . ?
C65 C107 C122 112.2(2) . . ?
C93 C107 C122 111.0(2) . . ?
C113 C109 C25 111.0(2) . . ?
C113 C109 C127 110.8(2) . . ?
C25 C109 C127 111.6(2) . . ?
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 C3 2.043(3) . ?
Mo1 C3 2.043(3) 2_756 ?
Mo1 C4 2.048(3) 2_756 ?
Mo1 C4 2.048(3) . ?
Mo1 C1 2.087(3) . ?
Mo1 C2 2.092(4) . ?
O1 C4 1.142(3) . ?
N1 C1 1.168(4) . ?
N1 C90 1.393(4) . ?
Mo2 C7 2.040(3) . ?
Mo2 C7 2.040(3) 2_656 ?
Mo2 C6 2.059(3) 2_656 ?
Mo2 C6 2.059(3) . ?
Mo2 C5 2.089(2) 2_656 ?
Mo2 C5 2.089(2) . ?
O2 C3 1.145(3) . ?
N2 C2 1.173(4) . ?
N2 C58 1.396(4) . ?
N3 C5 1.164(3) . ?
N3 C31 1.395(3) . ?
O6 C7 1.143(3) . ?
C6 O8 1.144(3) . ?
C12 C48 1.395(3) . ?
C12 C46 1.408(3) . ?
C12 C69 1.517(3) . ?
C16 C25 1.396(3) . ?
C16 C65 1.411(3) . ?
C16 C79 1.496(3) . ?
C18 C27 1.521(3) . ?
C18 C111 1.531(3) . ?
C18 C101 1.533(3) . ?
C20 C61 1.381(3) . ?
C20 C61 1.381(3) 2_756 ?
C21 C91 1.383(3) . ?
C21 C40 1.385(3) . ?
C23 C59 1.401(3) . ?
C23 C52 1.401(3) . ?
C23 C63 1.503(3) . ?
C25 C75 1.396(4) . ?
C25 C109 1.526(3) . ?
C27 C67 1.386(3) . ?
C27 C33 1.410(3) . ?
C29 C81 1.379(4) . ?
C29 C54 1.394(4) . ?
C31 C40 1.398(3) . ?
C31 C63 1.402(3) . ?
C33 C54 1.403(3) . ?
C33 C40 1.498(3) . ?
C35 C61 1.387(3) . ?
C35 C90 1.400(3) . ?
C35 C46 1.499(3) . ?
C37 C39 1.378(3) . ?
C37 C79 1.387(3) . ?
C39 C37 1.378(3) 2_756 ?
C42 C91 1.389(3) . ?
C42 C63 1.390(3) . ?
C44 C69 1.535(3) . ?
C46 C50 1.404(3) . ?
C48 C56 1.379(4) . ?
C50 C73 1.392(3) . ?
C50 C83 1.523(3) . ?
C52 C85 1.395(3) . ?
C52 C95 1.525(4) . ?
C54 C71 1.527(4) . ?
C56 C73 1.384(4) . ?
C58 C79 1.402(3) 2_756 ?
C58 C79 1.402(3) . ?
C59 C77 1.393(3) . ?
C59 C87 1.520(4) . ?
C65 C89 1.394(4) . ?
C65 C107 1.517(4) . ?
C67 C81 1.373(4) . ?
C69 C105 1.522(3) . ?
C71 C118 1.517(4) . ?
C71 C129 1.531(4) . ?
C75 C97 1.376(4) . ?
C77 C103 1.378(4) . ?
C83 C99 1.517(4) . ?
C83 C124 1.531(4) . ?
C85 C103 1.374(4) . ?
C87 C116 1.526(4) . ?
C87 C120 1.531(4) . ?
C89 C97 1.379(4) . ?
C90 C35 1.400(3) 2_756 ?
C93 C107 1.525(4) . ?
C95 C131 1.520(4) . ?
C95 C132 1.523(4) . ?
C107 C122 1.532(4) . ?
C109 C113 1.520(4) . ?
C109 C127 1.528(4) . ?
