# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2004
 
data_pm10 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C22 H32 Cl2 Mo N2 O2' 
_chemical_formula_weight          523.34 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pna2(1) 
  
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' 
  
_cell_length_a                    15.5279(11) 
_cell_length_b                    14.2292(10) 
_cell_length_c                    21.8110(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4819.1(6) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.443 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2160 
_exptl_absorpt_coefficient_mu     0.786 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10837 
_diffrn_reflns_av_R_equivalents   0.0348 
_diffrn_reflns_av_sigmaI/netI     0.0414 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.62 
_diffrn_reflns_theta_max          23.28 
_reflns_number_total              5116 
_reflns_number_observed           4618 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+4.6209P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.46(4) 
_refine_ls_number_reflns          5116 
_refine_ls_number_parameters      539 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0366 
_refine_ls_R_factor_obs           0.0292 
_refine_ls_wR_factor_all          0.0639 
_refine_ls_wR_factor_obs          0.0606 
_refine_ls_goodness_of_fit_all    1.032 
_refine_ls_goodness_of_fit_obs    1.037 
_refine_ls_restrained_S_all       1.032 
_refine_ls_restrained_S_obs       1.037 
_refine_ls_shift/esd_max          1.432 
_refine_ls_shift/esd_mean         0.087 
  
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 
Mo Mo -0.43127(3) 0.53462(3) 0.38378(2) 0.01500(13) Uani 1 d . . 
Cl1 Cl -0.42585(8) 0.49570(10) 0.49175(8) 0.0237(4) Uani 1 d . . 
Cl2 Cl -0.48386(9) 0.60381(9) 0.29047(8) 0.0198(4) Uani 1 d . . 
N2 N -0.3266(2) 0.5782(3) 0.3781(3) 0.0154(11) Uani 1 d . . 
N1 N -0.4257(3) 0.4196(3) 0.3561(2) 0.0183(12) Uani 1 d . . 
C1 C -0.4288(6) 0.7389(4) 0.4593(6) 0.034(3) Uani 1 d . . 
H1A H -0.3704(9) 0.7370(23) 0.4424(13) 0.051 Uiso 1 calc R . 
H1B H -0.4277(21) 0.7182(18) 0.5022(7) 0.051 Uiso 1 calc R . 
H1C H -0.4510(17) 0.8033(6) 0.4571(17) 0.051 Uiso 1 calc R . 
O2 O -0.4846(2) 0.6765(3) 0.4239(2) 0.0205(10) Uani 1 d . . 
C3 C -0.5687(4) 0.6710(4) 0.4512(3) 0.027(2) Uani 1 d . . 
H3A H -0.5936(4) 0.7347(4) 0.4554(3) 0.032 Uiso 1 calc R . 
H3B H -0.5646(4) 0.6427(4) 0.4926(3) 0.032 Uiso 1 calc R . 
C4 C -0.6244(3) 0.6119(4) 0.4110(3) 0.026(2) Uani 1 d . . 
H4A H -0.6811(3) 0.6019(4) 0.4307(3) 0.031 Uiso 1 calc R . 
H4B H -0.6339(3) 0.6439(4) 0.3713(3) 0.031 Uiso 1 calc R . 
O5 O -0.5826(2) 0.5232(2) 0.4012(2) 0.0209(12) Uani 1 d . . 
C6 C -0.6331(4) 0.4673(4) 0.3598(3) 0.030(2) Uani 1 d . . 
H6A H -0.6038(11) 0.4074(11) 0.3522(13) 0.045 Uiso 1 calc R . 
H6B H -0.6403(19) 0.5010(11) 0.3209(6) 0.045 Uiso 1 calc R . 
H6C H -0.6898(9) 0.4552(21) 0.3779(8) 0.045 Uiso 1 calc R . 
C7 C -0.3963(4) 0.3349(4) 0.3309(4) 0.017(2) Uani 1 d . . 
C8 C -0.4310(5) 0.2493(4) 0.3542(4) 0.018(2) Uani 1 d . . 
C9 C -0.4007(4) 0.1644(4) 0.3298(4) 0.023(2) Uani 1 d . . 
H9 H -0.4217(4) 0.1068(4) 0.3460(4) 0.028 Uiso 1 calc R . 
C10 C -0.3410(4) 0.1625(4) 0.2831(4) 0.018(2) Uani 1 d . . 
C11 C -0.3104(5) 0.2474(4) 0.2610(5) 0.024(3) Uani 1 d . . 
H11 H -0.2699(5) 0.2463(4) 0.2284(5) 0.029 Uiso 1 calc R . 
C12 C -0.3353(4) 0.3334(4) 0.2838(4) 0.015(2) Uani 1 d . . 
C13 C -0.4999(5) 0.2486(4) 0.4033(4) 0.023(2) Uani 1 d . . 
H13A H -0.5568(5) 0.2466(21) 0.3839(4) 0.035 Uiso 1 calc R . 
H13B H -0.4950(13) 0.3056(11) 0.4283(9) 0.035 Uiso 1 calc R . 
H13C H -0.4925(13) 0.1932(12) 0.4294(9) 0.035 Uiso 1 calc R . 
C14 C -0.3118(4) 0.0715(5) 0.2547(4) 0.029(2) Uani 1 d . . 
H14A H -0.3499(16) 0.0554(15) 0.2204(12) 0.044 Uiso 1 calc R . 
H14B H -0.3138(24) 0.0214(7) 0.2855(6) 0.044 Uiso 1 calc R . 
H14C H -0.2527(10) 0.0785(10) 0.2396(17) 0.044 Uiso 1 calc R . 
C15 C -0.2980(4) 0.4230(4) 0.2580(4) 0.026(2) Uani 1 d . . 
H15A H -0.2824(23) 0.4132(9) 0.2149(6) 0.039 Uiso 1 calc R . 
H15B H -0.2466(15) 0.4405(15) 0.2814(11) 0.039 Uiso 1 calc R . 
H15C H -0.3409(10) 0.4733(8) 0.2609(17) 0.039 Uiso 1 calc R . 
C16 C -0.2385(3) 0.5904(4) 0.3658(3) 0.0141(14) Uani 1 d . . 
C17 C -0.1792(3) 0.5229(4) 0.3876(3) 0.0203(13) Uani 1 d . . 
C18 C -0.0930(3) 0.5361(4) 0.3737(3) 0.020(2) Uani 1 d . . 
H18 H -0.0522(3) 0.4925(4) 0.3892(3) 0.024 Uiso 1 calc R . 
C19 C -0.0635(3) 0.6111(4) 0.3378(3) 0.0196(14) Uani 1 d . . 
C20 C -0.1244(3) 0.6759(4) 0.3178(3) 0.0158(14) Uani 1 d . . 
H20 H -0.1058(3) 0.7281(4) 0.2940(3) 0.019 Uiso 1 calc R . 
C21 C -0.2115(3) 0.6673(4) 0.3313(3) 0.0179(14) Uani 1 d . . 
C22 C -0.2085(4) 0.4384(4) 0.4235(3) 0.031(2) Uani 1 d . . 
H22A H -0.2346(23) 0.3926(12) 0.3955(4) 0.047 Uiso 1 calc R . 
H22B H -0.2509(19) 0.4578(6) 0.4542(12) 0.047 Uiso 1 calc R . 
H22C H -0.1589(6) 0.4097(17) 0.4440(15) 0.047 Uiso 1 calc R . 
C23 C 0.0292(4) 0.6207(4) 0.3204(3) 0.025(2) Uani 1 d . . 
H23A H 0.0380(6) 0.5952(25) 0.2791(8) 0.038 Uiso 1 calc R . 
H23B H 0.0649(4) 0.5859(23) 0.3497(10) 0.038 Uiso 1 calc R . 
H23C H 0.0455(7) 0.6872(5) 0.3209(18) 0.038 Uiso 1 calc R . 
C24 C -0.2757(5) 0.7392(4) 0.3095(4) 0.022(2) Uani 1 d . . 
H24A H -0.3035(17) 0.7686(18) 0.3450(4) 0.033 Uiso 1 calc R . 
H24B H -0.3194(14) 0.7084(6) 0.2841(14) 0.033 Uiso 1 calc R . 
H24C H -0.2460(6) 0.7873(15) 0.2853(14) 0.033 Uiso 1 calc R . 
Mo' Mo -0.17885(3) 1.54454(3) 0.07682(2) 0.01492(13) Uani 1 d . . 
Cl1' Cl -0.23079(9) 1.61683(9) 0.16869(8) 0.0197(4) Uani 1 d . . 
Cl2' Cl -0.17161(9) 1.50503(10) -0.03151(8) 0.0237(4) Uani 1 d . . 
N2' N -0.0726(2) 1.5823(3) 0.0827(3) 0.0184(12) Uani 1 d . . 
N1' N -0.1776(3) 1.4289(3) 0.1043(2) 0.0159(12) Uani 1 d . . 
C1' C -0.1709(6) 1.7475(4) 0.0027(5) 0.033(3) Uani 1 d . . 
H1'1 H -0.1130(9) 1.7432(22) 0.0204(13) 0.049 Uiso 1 calc R . 
H1'2 H -0.1918(16) 1.8123(5) 0.0059(17) 0.049 Uiso 1 calc R . 
H1'3 H -0.1689(21) 1.7290(18) -0.0406(7) 0.049 Uiso 1 calc R . 
O2' O -0.2272(2) 1.6869(3) 0.0349(2) 0.0210(10) Uani 1 d . . 
C3' C -0.3112(4) 1.6842(4) 0.0060(3) 0.027(2) Uani 1 d . . 
H3'1 H -0.3071(4) 1.6544(4) -0.0349(3) 0.032 Uiso 1 calc R . 
H3'2 H -0.3340(4) 1.7487(4) 0.0009(3) 0.032 Uiso 1 calc R . 
C4' C -0.3694(3) 1.6278(4) 0.0469(3) 0.026(2) Uani 1 d . . 
H4'1 H -0.3784(3) 1.6611(4) 0.0862(3) 0.031 Uiso 1 calc R . 
H4'2 H -0.4261(3) 1.6187(4) 0.0270(3) 0.031 Uiso 1 calc R . 
O5' O -0.3283(2) 1.5375(2) 0.0576(2) 0.0191(11) Uani 1 d . . 
C6' C -0.3813(4) 1.4830(4) 0.0987(3) 0.027(2) Uani 1 d . . 
H6'1 H -0.3551(12) 1.4212(10) 0.1051(13) 0.041 Uiso 1 calc R . 
H6'2 H -0.4388(8) 1.4752(21) 0.0808(8) 0.041 Uiso 1 calc R . 
H6'3 H -0.3861(18) 1.5157(12) 0.1381(6) 0.041 Uiso 1 calc R . 
C7' C -0.1485(4) 1.3441(4) 0.1282(3) 0.013(2) Uani 1 d . . 
C8' C -0.1792(5) 1.2603(4) 0.1030(4) 0.019(2) Uani 1 d . . 
C9' C -0.1461(4) 1.1756(4) 0.1234(4) 0.018(2) Uani 1 d . . 
H9' H -0.1643(4) 1.1189(4) 0.1043(4) 0.021 Uiso 1 calc R . 
C10' C -0.0858(4) 1.1714(4) 0.1720(4) 0.023(2) Uani 1 d . . 
C11' C -0.0599(5) 1.2563(4) 0.1989(5) 0.021(2) Uani 1 d . . 
H11' H -0.0210(5) 1.2548(4) 0.2325(5) 0.025 Uiso 1 calc R . 
C12' C -0.0895(4) 1.3426(4) 0.1779(4) 0.021(2) Uani 1 d . . 
C13' C -0.2462(5) 1.2608(4) 0.0514(4) 0.025(2) Uani 1 d . . 
H13D H -0.2348(13) 1.3137(14) 0.0238(9) 0.037 Uiso 1 calc R . 
H13E H -0.3039(5) 1.2673(22) 0.0690(5) 0.037 Uiso 1 calc R . 
H13F H -0.2426(15) 1.2017(10) 0.0284(10) 0.037 Uiso 1 calc R . 
C14' C -0.0517(4) 1.0792(4) 0.1951(4) 0.030(2) Uani 1 d . . 
H14D H -0.0415(24) 1.0369(11) 0.1604(4) 0.044 Uiso 1 calc R . 
H14E H -0.0938(12) 1.0507(14) 0.2229(15) 0.044 Uiso 1 calc R . 
H14F H 0.0025(14) 1.0897(5) 0.2171(16) 0.044 Uiso 1 calc R . 
C15' C -0.0589(4) 1.4331(4) 0.2074(4) 0.024(2) Uani 1 d . . 
H15D H -0.1071(7) 1.4772(11) 0.2104(17) 0.035 Uiso 1 calc R . 
H15E H -0.0131(17) 1.4609(14) 0.1823(9) 0.035 Uiso 1 calc R . 
H15F H -0.0366(23) 1.4196(6) 0.2485(7) 0.035 Uiso 1 calc R . 
C16' C 0.0152(3) 1.5885(4) 0.0964(3) 0.0171(14) Uani 1 d . . 
C17' C 0.0733(3) 1.5191(3) 0.0747(3) 0.0199(14) Uani 1 d . . 
C18' C 0.1603(4) 1.5302(4) 0.0888(3) 0.023(2) Uani 1 d . . 
H18' H 0.2005(4) 1.4862(4) 0.0730(3) 0.028 Uiso 1 calc R . 
C19' C 0.1902(4) 1.6036(4) 0.1253(3) 0.0182(13) Uani 1 d . . 
C20' C 0.1317(4) 1.6689(4) 0.1468(3) 0.0211(15) Uani 1 d . . 
H20' H 0.1518(4) 1.7187(4) 0.1720(3) 0.025 Uiso 1 calc R . 
C21' C 0.0442(3) 1.6643(4) 0.1327(3) 0.0173(14) Uani 1 d . . 
C22' C 0.0418(4) 1.4357(4) 0.0387(3) 0.026(2) Uani 1 d . . 
H22D H 0.0139(21) 1.3910(12) 0.0665(4) 0.039 Uiso 1 calc R . 
H22E H 0.0908(5) 1.4051(16) 0.0185(14) 0.039 Uiso 1 calc R . 
H22F H 0.0004(18) 1.4567(5) 0.0077(11) 0.039 Uiso 1 calc R . 
C23' C 0.2848(4) 1.6114(4) 0.1419(4) 0.033(2) Uani 1 d . . 
H23D H 0.3199(4) 1.5873(27) 0.1080(8) 0.049 Uiso 1 calc R . 
H23E H 0.2963(6) 1.5744(24) 0.1789(11) 0.049 Uiso 1 calc R . 
H23F H 0.2994(7) 1.6774(6) 0.1495(19) 0.049 Uiso 1 calc R . 
C24' C -0.0179(5) 1.7387(4) 0.1560(5) 0.030(2) Uani 1 d . . 
H24D H -0.0696(13) 1.7082(4) 0.1724(18) 0.044 Uiso 1 calc R . 
H24E H -0.0341(20) 1.7805(17) 0.1222(6) 0.044 Uiso 1 calc R . 
H24F H 0.0099(11) 1.7754(19) 0.1885(13) 0.044 Uiso 1 calc R . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Mo 0.0134(2) 0.0152(2) 0.0165(3) -0.0004(3) 0.0031(2) -0.0004(2) 
Cl1 0.0238(8) 0.0279(8) 0.0195(10) 0.0029(7) 0.0029(7) 0.0020(6) 
Cl2 0.0211(8) 0.0202(7) 0.0180(10) 0.0006(7) -0.0001(7) -0.0001(6) 
N2 0.017(2) 0.014(2) 0.015(3) 0.002(2) -0.005(2) -0.003(2) 
N1 0.014(2) 0.023(3) 0.018(3) 0.004(2) 0.005(2) 0.000(2) 
C1 0.041(5) 0.027(4) 0.034(8) -0.007(4) 0.009(5) -0.002(3) 
O2 0.020(2) 0.019(2) 0.023(3) -0.006(2) 0.004(2) 0.000(2) 
C3 0.028(3) 0.023(3) 0.029(4) -0.002(3) 0.009(3) 0.010(3) 
C4 0.016(3) 0.028(4) 0.034(4) 0.004(3) 0.004(3) 0.007(3) 
O5 0.016(2) 0.019(2) 0.028(3) -0.001(2) 0.003(2) -0.001(2) 
C6 0.016(3) 0.042(4) 0.032(5) 0.005(3) -0.005(3) -0.011(3) 
C7 0.020(4) 0.012(3) 0.020(5) -0.002(3) -0.005(3) 0.004(2) 
C8 0.008(4) 0.022(4) 0.025(6) 0.002(3) 0.000(4) 0.001(2) 
C9 0.020(4) 0.017(4) 0.031(6) 0.006(3) -0.009(4) -0.005(3) 
C10 0.017(4) 0.016(3) 0.021(5) -0.001(3) 0.002(4) 0.002(3) 
C11 0.016(5) 0.029(4) 0.028(8) 0.000(3) 0.002(5) -0.001(3) 
C12 0.013(3) 0.019(3) 0.012(5) -0.001(3) 0.002(3) -0.002(3) 
C13 0.028(5) 0.028(4) 0.014(6) 0.002(3) 0.006(4) -0.002(2) 
C14 0.026(4) 0.026(3) 0.036(5) -0.009(4) -0.003(4) 0.001(3) 
C15 0.023(4) 0.021(3) 0.034(5) -0.002(3) 0.008(3) 0.004(3) 
C16 0.017(3) 0.018(3) 0.007(4) -0.007(3) 0.002(2) -0.001(2) 
C17 0.023(3) 0.016(3) 0.022(4) 0.000(3) -0.003(4) -0.003(2) 
C18 0.015(3) 0.022(3) 0.023(5) -0.002(3) -0.009(3) 0.001(2) 
C19 0.016(3) 0.019(3) 0.024(4) -0.005(3) -0.003(3) -0.003(2) 
C20 0.015(3) 0.014(3) 0.019(4) -0.001(3) 0.002(3) -0.003(2) 
C21 0.018(3) 0.022(3) 0.014(4) -0.005(3) -0.002(3) -0.003(2) 
C22 0.023(3) 0.031(4) 0.040(5) 0.015(3) 0.006(3) 0.005(3) 
C23 0.014(3) 0.027(3) 0.036(5) -0.002(3) 0.000(3) 0.001(3) 
C24 0.020(4) 0.021(3) 0.025(5) 0.007(3) -0.012(4) 0.001(2) 
Mo' 0.0137(2) 0.0148(2) 0.0162(3) 0.0005(3) -0.0027(2) -0.0005(2) 
Cl1' 0.0203(7) 0.0207(7) 0.0180(10) -0.0009(7) -0.0006(7) 0.0003(6) 
Cl2' 0.0248(8) 0.0305(8) 0.0159(10) -0.0035(7) -0.0015(7) -0.0004(6) 
N2' 0.016(2) 0.023(3) 0.016(3) -0.004(3) -0.004(2) -0.001(2) 
N1' 0.021(3) 0.013(2) 0.014(3) -0.003(2) -0.003(2) 0.000(2) 
C1' 0.034(5) 0.035(4) 0.029(7) 0.017(3) -0.001(5) -0.007(3) 
O2' 0.023(2) 0.018(2) 0.021(3) 0.008(2) -0.004(2) -0.004(2) 
C3' 0.033(4) 0.025(3) 0.023(4) 0.008(3) -0.017(3) 0.001(3) 
C4' 0.017(3) 0.025(3) 0.037(5) 0.004(3) -0.009(3) 0.007(3) 
O5' 0.015(2) 0.022(2) 0.020(3) 0.003(2) -0.003(2) -0.002(2) 
C6' 0.021(3) 0.039(4) 0.022(4) 0.004(3) -0.002(3) -0.006(3) 
C7' 0.012(3) 0.021(3) 0.007(5) 0.000(3) -0.001(3) -0.001(2) 
C8' 0.024(5) 0.020(3) 0.014(6) 0.002(3) 0.010(4) 0.002(3) 
C9' 0.018(3) 0.018(3) 0.018(5) 0.002(3) 0.002(3) -0.001(2) 
C10' 0.019(4) 0.022(4) 0.029(6) 0.007(3) 0.010(4) 0.001(3) 
C11' 0.017(5) 0.032(4) 0.013(7) -0.001(3) 0.000(4) 0.002(2) 
C12' 0.021(4) 0.021(3) 0.021(5) -0.001(3) 0.006(4) 0.000(3) 
C13' 0.025(4) 0.018(3) 0.032(7) -0.004(3) -0.009(4) 0.001(2) 
C14' 0.032(4) 0.023(3) 0.034(5) 0.005(4) 0.006(4) 0.009(3) 
C15' 0.024(4) 0.028(4) 0.019(5) 0.007(3) -0.010(3) -0.008(3) 
C16' 0.018(3) 0.018(3) 0.015(4) 0.002(3) 0.000(3) -0.002(2) 
C17' 0.023(3) 0.017(3) 0.020(4) 0.000(3) -0.004(4) -0.003(2) 
C18' 0.019(3) 0.022(3) 0.028(6) 0.001(3) 0.000(3) 0.003(2) 
C19' 0.019(3) 0.021(3) 0.015(4) 0.009(3) -0.006(3) -0.002(2) 
C20' 0.020(3) 0.017(3) 0.026(4) 0.006(3) -0.002(3) -0.011(2) 
C21' 0.020(3) 0.012(3) 0.020(4) -0.003(3) 0.002(3) -0.003(2) 
C22' 0.022(3) 0.022(3) 0.034(5) -0.010(3) -0.003(3) 0.002(3) 
C23' 0.017(3) 0.024(3) 0.056(6) 0.002(4) -0.003(4) -0.004(3) 
C24' 0.019(4) 0.030(4) 0.040(7) -0.010(4) -0.012(4) 0.001(3) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 
Mo N2 1.744(4) . ? 
Mo N1 1.747(5) . ? 
Mo O2 2.351(4) . ? 
Mo O5 2.385(4) . ? 
Mo Cl2 2.404(2) . ? 
Mo Cl1 2.420(2) . ? 
N2 C16 1.405(6) . ? 
N1 C7 1.402(8) . ? 
C1 O2 1.460(10) . ? 
O2 C3 1.438(7) . ? 
C3 C4 1.493(8) . ? 
C4 O5 1.435(6) . ? 
O5 C6 1.438(7) . ? 
C7 C12 1.398(10) . ? 
C7 C8 1.426(9) . ? 
C8 C9 1.401(9) . ? 
C8 C13 1.513(12) . ? 
C9 C10 1.379(11) . ? 
C10 C11 1.385(9) . ? 
C10 C14 1.505(9) . ? 
C11 C12 1.376(9) . ? 
C12 C15 1.508(9) . ? 
C16 C21 1.393(8) . ? 
C16 C17 1.413(7) . ? 
C17 C18 1.384(8) . ? 
C17 C22 1.506(8) . ? 
C18 C19 1.401(8) . ? 
C19 C20 1.392(8) . ? 
C19 C23 1.496(8) . ? 
C20 C21 1.389(7) . ? 
C21 C24 1.505(8) . ? 
Mo' N2' 1.740(4) . ? 
Mo' N1' 1.751(4) . ? 
Mo' O2' 2.346(4) . ? 
Mo' O5' 2.360(4) . ? 
Mo' Cl1' 2.392(2) . ? 
Mo' Cl2' 2.431(2) . ? 
N2' C16' 1.398(7) . ? 
N1' C7' 1.391(7) . ? 
C1' O2' 1.415(9) . ? 
O2' C3' 1.448(7) . ? 
C3' C4' 1.501(8) . ? 
C4' O5' 1.453(6) . ? 
O5' C6' 1.443(7) . ? 
C7' C8' 1.397(9) . ? 
C7' C12' 1.418(10) . ? 
C8' C9' 1.383(9) . ? 
C8' C13' 1.532(12) . ? 
C9' C10' 1.416(11) . ? 
C10' C11' 1.402(10) . ? 
C10' C14' 1.503(9) . ? 
C11' C12' 1.389(9) . ? 
C12' C15' 1.516(9) . ? 
C16' C21' 1.411(8) . ? 
C16' C17' 1.419(7) . ? 
C17' C18' 1.394(8) . ? 
C17' C22' 1.504(8) . ? 
C18' C19' 1.393(8) . ? 
C19' C20' 1.381(8) . ? 
C19' C23' 1.518(8) . ? 
C20' C21' 1.395(8) . ? 
C21' C24' 1.520(9) . ? 
  
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 
N2 Mo N1 105.2(2) . . ? 
N2 Mo O2 92.8(2) . . ? 
N1 Mo O2 162.0(2) . . ? 
N2 Mo O5 162.4(2) . . ? 
N1 Mo O5 92.3(2) . . ? 
O2 Mo O5 69.66(12) . . ? 
N2 Mo Cl2 96.4(2) . . ? 
N1 Mo Cl2 96.2(2) . . ? 
O2 Mo Cl2 81.02(11) . . ? 
O5 Mo Cl2 80.10(11) . . ? 
N2 Mo Cl1 96.8(2) . . ? 
N1 Mo Cl1 96.9(2) . . ? 
O2 Mo Cl1 81.17(11) . . ? 
O5 Mo Cl1 82.17(11) . . ? 
Cl2 Mo Cl1 158.31(5) . . ? 
C16 N2 Mo 164.7(4) . . ? 
C7 N1 Mo 163.3(4) . . ? 
C3 O2 C1 110.6(6) . . ? 
C3 O2 Mo 115.3(3) . . ? 
C1 O2 Mo 120.7(4) . . ? 
O2 C3 C4 108.3(5) . . ? 
O5 C4 C3 108.7(4) . . ? 
C4 O5 C6 109.5(4) . . ? 
C4 O5 Mo 114.2(3) . . ? 
C6 O5 Mo 118.4(3) . . ? 
C12 C7 N1 121.5(5) . . ? 
C12 C7 C8 120.4(6) . . ? 
N1 C7 C8 118.1(6) . . ? 
C9 C8 C7 118.2(8) . . ? 
C9 C8 C13 120.1(6) . . ? 
C7 C8 C13 121.7(6) . . ? 
C10 C9 C8 121.6(6) . . ? 
C9 C10 C11 118.0(7) . . ? 
C9 C10 C14 121.6(6) . . ? 
C11 C10 C14 120.3(7) . . ? 
C12 C11 C10 123.6(9) . . ? 
C11 C12 C7 118.0(6) . . ? 
C11 C12 C15 120.6(7) . . ? 
C7 C12 C15 121.5(6) . . ? 
C21 C16 N2 119.5(5) . . ? 
C21 C16 C17 121.3(5) . . ? 
N2 C16 C17 119.1(5) . . ? 
C18 C17 C16 117.7(5) . . ? 
C18 C17 C22 120.9(5) . . ? 
C16 C17 C22 121.4(5) . . ? 
C17 C18 C19 122.8(5) . . ? 
C20 C19 C18 117.3(5) . . ? 
C20 C19 C23 121.0(5) . . ? 
C18 C19 C23 121.8(5) . . ? 
C21 C20 C19 122.5(6) . . ? 
C20 C21 C16 118.4(5) . . ? 
C20 C21 C24 121.2(6) . . ? 
C16 C21 C24 120.4(5) . . ? 
N2' Mo' N1' 104.7(2) . . ? 
N2' Mo' O2' 93.8(2) . . ? 
N1' Mo' O2' 161.5(2) . . ? 
N2' Mo' O5' 163.4(2) . . ? 
N1' Mo' O5' 91.9(2) . . ? 
O2' Mo' O5' 69.65(12) . . ? 
N2' Mo' Cl1' 97.2(2) . . ? 
N1' Mo' Cl1' 97.0(2) . . ? 
O2' Mo' Cl1' 81.23(11) . . ? 
O5' Mo' Cl1' 80.53(11) . . ? 
N2' Mo' Cl2' 95.7(2) . . ? 
N1' Mo' Cl2' 96.6(2) . . ? 
O2' Mo' Cl2' 80.53(11) . . ? 
O5' Mo' Cl2' 82.14(11) . . ? 
Cl1' Mo' Cl2' 158.27(5) . . ? 
C16' N2' Mo' 163.7(4) . . ? 
C7' N1' Mo' 161.4(4) . . ? 
C1' O2' C3' 110.9(5) . . ? 
C1' O2' Mo' 121.5(4) . . ? 
C3' O2' Mo' 115.8(3) . . ? 
O2' C3' C4' 107.3(5) . . ? 
O5' C4' C3' 107.7(4) . . ? 
C6' O5' C4' 108.9(4) . . ? 
C6' O5' Mo' 118.2(3) . . ? 
C4' O5' Mo' 115.0(3) . . ? 
N1' C7' C8' 118.8(6) . . ? 
N1' C7' C12' 120.6(5) . . ? 
C8' C7' C12' 120.6(6) . . ? 
C9' C8' C7' 119.3(8) . . ? 
C9' C8' C13' 119.5(6) . . ? 
C7' C8' C13' 121.1(6) . . ? 
C8' C9' C10' 121.5(6) . . ? 
C11' C10' C9' 117.9(6) . . ? 
C11' C10' C14' 120.7(8) . . ? 
C9' C10' C14' 121.4(6) . . ? 
C12' C11' C10' 121.8(9) . . ? 
C11' C12' C7' 118.7(6) . . ? 
C11' C12' C15' 120.4(7) . . ? 
C7' C12' C15' 120.9(6) . . ? 
N2' C16' C21' 118.6(5) . . ? 
N2' C16' C17' 120.3(5) . . ? 
C21' C16' C17' 121.1(5) . . ? 
C18' C17' C16' 117.6(5) . . ? 
C18' C17' C22' 121.3(5) . . ? 
C16' C17' C22' 121.1(5) . . ? 
C19' C18' C17' 122.3(5) . . ? 
C20' C19' C18' 118.7(5) . . ? 
C20' C19' C23' 120.4(5) . . ? 
C18' C19' C23' 120.9(5) . . ? 
C19' C20' C21' 122.3(6) . . ? 
C20' C21' C16' 118.1(5) . . ? 
C20' C21' C24' 120.8(6) . . ? 
C16' C21' C24' 121.2(5) . . ? 
  
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 
 C1 O2 C3 C4 176.2(6) . . . . ? 
 O2 C3 C4 O5 54.2(6) . . . . ? 
 C3 C4 O5 C6 -176.9(5) . . . . ? 
 C1' O2' C3' C4' -173.5(6) . . . . ? 
 O2' C3' C4' O5' -54.2(6) . . . . ? 
 C3' C4' O5' C6' 177.9(5) . . . . ? 
  
_refine_diff_density_max    0.293 
_refine_diff_density_min   -0.366 
_refine_diff_density_rms    0.065