# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 182/1069


data_copzz

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C33.50 H33 Mo3 N4 O8.50'
_chemical_formula_weight          915.46

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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.700(2)
_cell_length_b                    13.361(3)
_cell_length_c                    13.654(3)
_cell_angle_alpha                 71.98(3)
_cell_angle_beta                  83.48(3)
_cell_angle_gamma                 69.02(3)
_cell_volume                      1733.2(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.754
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              912
_exptl_absorpt_coefficient_mu     1.126
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.7287
_exptl_absorpt_correction_T_max   0.7660

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       200(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_type   'Nonius Kappa CCD'
_diffrn_measurement_method        omega-scan
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15768
_diffrn_reflns_av_R_equivalents   0.0677
_diffrn_reflns_av_sigmaI/netI     0.0928
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.71
_diffrn_reflns_theta_max          27.00
_reflns_number_total              6904
_reflns_number_gt                 4892
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness 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 threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.0451P)^2^+0.0000P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6904
_refine_ls_number_parameters      519
_refine_ls_number_restraints      217
_refine_ls_R_factor_all           0.0649
_refine_ls_R_factor_gt            0.0389
_refine_ls_wR_factor_ref          0.1038
_refine_ls_wR_factor_gt           0.0869
_refine_ls_goodness_of_fit_ref    0.966
_refine_ls_restrained_S_all       0.963
_refine_ls_shift/su_max           0.044
_refine_ls_shift/su_mean          0.001

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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Mo1 Mo 0.30761(4) 0.43925(3) 0.32466(3) 0.02062(11) Uani 1 d . . .
Mo2 Mo 0.07341(4) 0.74362(3) 0.26782(3) 0.02160(11) Uani 1 d . . .
O1 O 0.1864(3) 0.5761(2) 0.2747(2) 0.0258(7) Uani 1 d . . .
O2 O 0.3001(3) 0.3533(2) 0.2486(2) 0.0313(7) Uani 1 d D . .
O4 O 0.4672(3) 0.4472(2) 0.3175(2) 0.0291(7) Uani 1 d . . .
O3 O 0.2754(3) 0.3807(2) 0.4527(2) 0.0304(7) Uani 1 d . . .
N1 N 0.1049(3) 0.6657(3) 0.4387(2) 0.0210(8) Uani 1 d D . .
C2 C 0.0168(5) 0.6281(4) 0.5037(3) 0.0275(10) Uani 1 d D . .
C3 C 0.0433(5) 0.5718(4) 0.6063(4) 0.0340(12) Uani 1 d D . .
C4 C 0.1674(5) 0.5520(4) 0.6451(3) 0.0317(11) Uani 1 d D . .
C5 C 0.2588(5) 0.5889(4) 0.5791(3) 0.0253(10) Uani 1 d D . .
C6 C 0.2273(4) 0.6443(3) 0.4755(3) 0.0216(9) Uani 1 d D . .
C7 C 0.3222(4) 0.6834(3) 0.4009(3) 0.0211(9) Uani 1 d D . .
C8 C 0.4514(4) 0.6675(3) 0.4270(3) 0.0234(10) Uani 1 d D . .
C9 C 0.5361(5) 0.7034(3) 0.3531(3) 0.0264(10) Uani 1 d D . .
C10 C 0.4922(4) 0.7548(3) 0.2521(3) 0.0247(10) Uani 1 d D . .
C11 C 0.3626(4) 0.7702(3) 0.2307(3) 0.0242(10) Uani 1 d D . .
N12 N 0.2782(3) 0.7360(3) 0.3024(2) 0.0210(8) Uani 1 d D . .
C13 C -0.0898(5) 0.7222(3) 0.2388(3) 0.0276(10) Uani 1 d . . .
O14 O -0.1847(3) 0.7123(2) 0.2156(3) 0.0348(8) Uani 1 d . . .
C15 C 0.0768(5) 0.7860(4) 0.1160(4) 0.0306(11) Uani 1 d . . .
O16 O 0.0744(4) 0.8106(3) 0.0270(3) 0.0474(10) Uani 1 d . . .
C17 C 0.0356(6) 0.9346(4) 0.1979(4) 0.0358(12) Uani 1 d . . .
C18 C -0.0062(5) 0.9092(4) 0.3018(4) 0.0316(11) Uani 1 d . . .
C19 C -0.1144(5) 0.8697(4) 0.3197(5) 0.0348(12) Uani 1 d . . .
C20 C 0.0573(5) 0.9258(4) 0.3871(4) 0.0406(13) Uani 1 d . . .
H20A H 0.0185 1.0043 0.3872 0.052(9) Uiso 1 calc R . .
H20B H 0.1541 0.9065 0.3752 0.052(9) Uiso 1 calc R . .
H20C H 0.0405 0.8775 0.4537 0.052(9) Uiso 1 calc R . .
Mo3 Mo 0.3596(3) 0.1873(2) 0.2396(2) 0.0254(4) Uani 0.498(5) d PD A 1
N21 N 0.4259(9) 0.2773(7) 0.0878(6) 0.025(2) Uiso 0.498(5) d PD A 1
C22 C 0.3493(11) 0.3215(8) 0.0007(7) 0.046(3) Uiso 0.498(5) d PD A 1
H22 H 0.2694 0.3055 0.0017 0.069(10) Uiso 0.498(5) calc PR A 1
C23 C 0.3852(12) 0.3883(9) -0.0883(8) 0.053(3) Uiso 0.498(5) d PD A 1
H23 H 0.3301 0.4202 -0.1477 0.069(10) Uiso 0.498(5) calc PR A 1
C24 C 0.5058(13) 0.4082(10) -0.0889(9) 0.039(4) Uiso 0.498(5) d PD A 1
H24 H 0.5337 0.4522 -0.1503 0.069(10) Uiso 0.498(5) calc PR A 1
C25 C 0.5840(12) 0.3649(10) -0.0023(8) 0.055(3) Uiso 0.498(5) d PD A 1
H25 H 0.6650 0.3791 -0.0028 0.069(10) Uiso 0.498(5) calc PR A 1
C26 C 0.5402(10) 0.2986(8) 0.0878(7) 0.028(3) Uiso 0.498(5) d PD A 1
C27 C 0.6172(9) 0.2500(9) 0.1839(8) 0.030(3) Uiso 0.498(5) d PD A 1
C28 C 0.7407(9) 0.2598(8) 0.1957(8) 0.036(3) Uiso 0.498(5) d PD A 1
H28 H 0.7828 0.2976 0.1388 0.069(10) Uiso 0.498(5) calc PR A 1
C29 C 0.7993(11) 0.2136(9) 0.2916(8) 0.051(3) Uiso 0.498(5) d PD A 1
H29 H 0.8823 0.2204 0.3009 0.069(10) Uiso 0.498(5) calc PR A 1
C30 C 0.7377(10) 0.1558(9) 0.3769(8) 0.028(3) Uiso 0.498(5) d PD A 1
H30 H 0.7758 0.1253 0.4438 0.069(10) Uiso 0.498(5) calc PR A 1
C31 C 0.6198(9) 0.1466(7) 0.3570(7) 0.027(2) Uiso 0.498(5) d PD A 1
H31 H 0.5779 0.1060 0.4118 0.069(10) Uiso 0.498(5) calc PR A 1
N32 N 0.5605(10) 0.1921(8) 0.2638(6) 0.024(3) Uiso 0.498(5) d PD A 1
C33 C 0.3046(11) 0.1238(8) 0.3802(9) 0.031(2) Uani 0.498(5) d P A 1
O34 O 0.2727(10) 0.0852(6) 0.4633(6) 0.054(2) Uani 0.498(5) d P A 1
C35 C 0.1693(13) 0.2046(9) 0.2242(11) 0.044(3) Uani 0.498(5) d P A 1
O36 O 0.0582(8) 0.2191(7) 0.2162(8) 0.057(3) Uani 0.498(5) d P A 1
C37 C 0.3448(12) 0.0691(8) 0.1473(9) 0.039(3) Uiso 0.498(5) d P A 1
H37A H 0.2698 0.0688 0.1917 0.081(16) Uiso 0.498(5) calc PR A 1
H37B H 0.3325 0.0965 0.0747 0.081(16) Uiso 0.498(5) calc PR A 1
C38 C 0.4744(11) 0.0291(8) 0.1890(8) 0.029(2) Uiso 0.498(5) d P A 1
C39 C 0.4785(10) -0.0078(7) 0.2942(7) 0.027(2) Uiso 0.498(5) d P A 1
H39A H 0.3982 -0.0051 0.3326 0.081(16) Uiso 0.498(5) calc PR A 1
H39B H 0.5617 -0.0362 0.3288 0.081(16) Uiso 0.498(5) calc PR A 1
C40 C 0.5821(6) 0.0327(4) 0.1159(4) 0.0458(13) Uiso 1 d . . .
Mo4 Mo 0.3377(4) 0.2067(2) 0.2106(2) 0.0281(5) Uani 0.502(5) d PD A 2
N41 N 0.4558(9) 0.2923(7) 0.0835(6) 0.022(2) Uiso 0.502(5) d PD A 2
C42 C 0.4060(9) 0.3466(7) -0.0126(6) 0.027(2) Uiso 0.502(5) d PD A 2
H42 H 0.3225 0.3447 -0.0276 0.069(10) Uiso 0.502(5) calc PR A 2
C43 C 0.4702(11) 0.4044(9) -0.0896(8) 0.028(3) Uiso 0.502(5) d PD A 2
H43 H 0.4329 0.4434 -0.1564 0.069(10) Uiso 0.502(5) calc PR A 2
C44 C 0.5965(10) 0.4021(8) -0.0626(8) 0.041(3) Uiso 0.502(5) d PD A 2
H44 H 0.6464 0.4394 -0.1130 0.069(10) Uiso 0.502(5) calc PR A 2
C45 C 0.6474(10) 0.3462(8) 0.0360(7) 0.038(3) Uiso 0.502(5) d PD A 2
H45 H 0.7315 0.3454 0.0532 0.069(10) Uiso 0.502(5) calc PR A 2
C46 C 0.5737(9) 0.2911(8) 0.1102(7) 0.025(2) Uiso 0.502(5) d PD A 2
C47 C 0.6139(9) 0.2326(9) 0.2181(8) 0.027(3) Uiso 0.502(5) d PD A 2
C48 C 0.7318(10) 0.2340(8) 0.2548(8) 0.038(3) Uiso 0.502(5) d PD A 2
H48 H 0.7878 0.2699 0.2102 0.069(10) Uiso 0.502(5) calc PR A 2
C49 C 0.7619(11) 0.1821(9) 0.3566(8) 0.035(3) Uiso 0.502(5) d PD A 2
H49 H 0.8388 0.1829 0.3846 0.069(10) Uiso 0.502(5) calc PR A 2
C50 C 0.6778(10) 0.1266(8) 0.4208(8) 0.043(3) Uiso 0.502(5) d PD A 2
H50 H 0.7008 0.0871 0.4908 0.069(10) Uiso 0.502(5) calc PR A 2
C51 C 0.5625(10) 0.1303(8) 0.3810(7) 0.034(2) Uiso 0.502(5) d PD A 2
H51 H 0.5030 0.0977 0.4247 0.069(10) Uiso 0.502(5) calc PR A 2
N52 N 0.5342(10) 0.1810(8) 0.2784(6) 0.027(3) Uiso 0.502(5) d PD A 2
C53 C 0.2381(13) 0.1610(9) 0.3345(8) 0.034(2) Uani 0.502(5) d P A 2
O54 O 0.1746(9) 0.1332(6) 0.4064(6) 0.049(2) Uani 0.502(5) d P A 2
C55 C 0.1536(11) 0.2632(10) 0.1630(9) 0.034(2) Uani 0.502(5) d P A 2
O56 O 0.0407(8) 0.2944(7) 0.1400(6) 0.051(2) Uani 0.502(5) d P A 2
C57 C 0.3192(10) 0.1171(8) 0.0954(8) 0.036(3) Uiso 0.502(5) d P A 2
H57A H 0.2344 0.1235 0.1277 0.081(16) Uiso 0.502(5) calc PR A 2
H57B H 0.3246 0.1495 0.0233 0.081(16) Uiso 0.502(5) calc PR A 2
C58 C 0.4375(12) 0.0593(9) 0.1548(8) 0.030(2) Uiso 0.502(5) d P A 2
C59 C 0.4128(12) 0.0152(8) 0.2622(8) 0.037(2) Uiso 0.502(5) d P A 2
H59A H 0.3236 0.0264 0.2868 0.081(16) Uiso 0.502(5) calc PR A 2
H59B H 0.4857 -0.0251 0.3088 0.081(16) Uiso 0.502(5) calc PR A 2
C61 C -0.0498(10) 0.4704(7) 0.0493(7) 0.033(2) Uiso 0.50 d P . .
O62 O -0.1496(8) 0.4618(6) 0.0973(6) 0.0512(19) Uiso 0.50 d P . .
C63 C 0.0443(11) 0.5131(9) 0.0857(8) 0.037(3) Uiso 0.50 d P . .
H63A H 0.0181 0.5203 0.1550 0.059(15) Uiso 0.50 calc PR . .
H63B H 0.0399 0.5864 0.0384 0.059(15) Uiso 0.50 calc PR . .
H63C H 0.1360 0.4603 0.0872 0.059(15) Uiso 0.50 calc PR . .
C64 C -0.0161(13) 0.4363(10) -0.0478(9) 0.049(3) Uiso 0.50 d P . .
H64A H 0.0279 0.3549 -0.0306 0.059(15) Uiso 0.50 calc PR . .
H64B H 0.0443 0.4732 -0.0901 0.059(15) Uiso 0.50 calc PR . .
H64C H -0.0984 0.4585 -0.0863 0.059(15) Uiso 0.50 calc PR . .
H2 H -0.079(5) 0.649(3) 0.480(3) 0.044(14) Uiso 1 d . . .
H3 H -0.020(5) 0.548(4) 0.649(4) 0.051(16) Uiso 1 d . . .
H4 H 0.1877 0.5047 0.7334 0.065(17) Uiso 1 d . . .
H5 H 0.335(4) 0.577(3) 0.599(3) 0.025(12) Uiso 1 d . . .
H8 H 0.479(4) 0.630(3) 0.490(3) 0.016(11) Uiso 1 d . . .
H9 H 0.628(4) 0.698(3) 0.365(3) 0.005(9) Uiso 1 d . . .
H10 H 0.542(5) 0.788(3) 0.199(3) 0.030(12) Uiso 1 d . . .
H11 H 0.331(4) 0.805(3) 0.162(4) 0.031(13) Uiso 1 d . . .
H15A H -0.026(5) 0.962(4) 0.153(4) 0.035(14) Uiso 1 d . . .
H15B H 0.114(4) 0.952(3) 0.184(3) 0.018(11) Uiso 1 d . . .
H17A H -0.141(4) 0.850(3) 0.379(3) 0.020(12) Uiso 1 d . . .
H17B H -0.168(5) 0.898(3) 0.275(4) 0.028(14) Uiso 1 d . . .
H40A H 0.5600 0.0820 0.0467 0.044(9) Uiso 1 d . . .
H40B H 0.6034 -0.0392 0.1077 0.044(9) Uiso 1 d . . .
H40C H 0.6378 0.0429 0.1318 0.044(9) Uiso 1 d . . .

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
Mo1 0.0187(2) 0.0249(2) 0.0201(2) -0.00661(16) 0.00098(15) -0.00985(16)
Mo2 0.0199(2) 0.0251(2) 0.0198(2) -0.00464(16) -0.00137(15) -0.00904(16)
O1 0.0243(17) 0.0263(16) 0.0267(17) -0.0058(13) -0.0037(14) -0.0090(13)
O2 0.0282(18) 0.0378(17) 0.0356(18) -0.0202(15) -0.0017(15) -0.0116(14)
O4 0.0223(17) 0.0386(17) 0.0281(17) -0.0079(14) 0.0016(14) -0.0145(14)
O3 0.0282(18) 0.0391(18) 0.0234(17) -0.0043(14) 0.0018(14) -0.0155(14)
N1 0.0185(19) 0.0262(19) 0.0181(18) -0.0036(15) -0.0025(15) -0.0090(15)
C2 0.020(2) 0.038(3) 0.025(2) -0.005(2) -0.0011(19) -0.013(2)
C3 0.026(3) 0.048(3) 0.027(3) -0.001(2) 0.003(2) -0.022(2)
C4 0.027(3) 0.044(3) 0.023(2) -0.001(2) 0.000(2) -0.019(2)
C5 0.022(3) 0.030(2) 0.024(2) -0.0044(19) -0.004(2) -0.012(2)
C6 0.018(2) 0.023(2) 0.024(2) -0.0076(18) -0.0005(18) -0.0061(18)
C7 0.024(2) 0.017(2) 0.021(2) -0.0045(17) -0.0021(18) -0.0063(17)
C8 0.025(2) 0.026(2) 0.021(2) -0.0054(19) -0.0015(19) -0.0102(19)
C9 0.022(3) 0.028(2) 0.029(3) -0.0062(19) 0.002(2) -0.011(2)
C10 0.024(3) 0.026(2) 0.025(2) -0.0037(19) 0.005(2) -0.014(2)
C11 0.026(3) 0.023(2) 0.024(2) -0.0064(19) -0.0007(19) -0.0085(19)
N12 0.021(2) 0.0217(18) 0.0216(19) -0.0043(15) -0.0014(15) -0.0102(15)
C13 0.029(3) 0.026(2) 0.023(2) -0.0028(19) 0.003(2) -0.008(2)
O14 0.0241(18) 0.0410(18) 0.042(2) -0.0080(15) -0.0054(16) -0.0158(15)
C15 0.028(3) 0.030(3) 0.031(3) -0.003(2) 0.000(2) -0.012(2)
O16 0.064(3) 0.060(2) 0.0214(19) -0.0051(16) -0.0019(18) -0.030(2)
C17 0.031(3) 0.030(3) 0.044(3) -0.008(2) -0.005(3) -0.009(2)
C18 0.028(3) 0.026(2) 0.036(3) -0.011(2) -0.011(2) 0.001(2)
C19 0.027(3) 0.040(3) 0.031(3) -0.010(3) -0.001(3) -0.004(2)
C20 0.038(3) 0.039(3) 0.047(3) -0.024(3) -0.010(3) -0.003(2)
Mo3 0.0264(9) 0.0373(8) 0.0224(12) -0.0173(8) 0.0013(8) -0.0155(6)
C33 0.034(7) 0.024(6) 0.028(6) -0.005(5) 0.005(5) -0.005(5)
O34 0.070(6) 0.039(4) 0.043(5) -0.003(4) 0.021(5) -0.021(4)
C35 0.049(8) 0.022(7) 0.052(8) -0.009(5) -0.015(7) 0.002(5)
O36 0.026(5) 0.057(6) 0.092(8) -0.028(5) -0.015(5) -0.009(4)
Mo4 0.0397(13) 0.0392(9) 0.0188(11) -0.0155(8) 0.0052(8) -0.0247(8)
C53 0.045(7) 0.036(6) 0.024(6) -0.011(5) 0.002(5) -0.017(6)
O54 0.070(6) 0.047(5) 0.037(5) -0.017(4) 0.024(4) -0.031(5)
C55 0.034(7) 0.043(7) 0.038(7) -0.021(5) 0.005(5) -0.024(6)
O56 0.044(5) 0.064(6) 0.052(5) -0.010(4) -0.007(4) -0.030(4)

_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
Mo1 O3 1.731(3) . ?
Mo1 O4 1.739(3) . ?
Mo1 O1 1.795(3) . ?
Mo1 O2 1.797(3) . ?
Mo2 C13 1.968(5) . ?
Mo2 C15 1.972(5) . ?
Mo2 O1 2.107(3) . ?
Mo2 C18 2.243(4) . ?
Mo2 N1 2.251(3) . ?
Mo2 N12 2.254(3) . ?
Mo2 C19 2.316(5) . ?
Mo2 C17 2.330(5) . ?
O2 Mo4 2.069(4) . ?
O2 Mo3 2.116(4) . ?
N1 C2 1.342(5) . ?
N1 C6 1.357(5) . ?
C2 C3 1.376(6) . ?
C2 H2 1.03(5) . ?
C3 C4 1.392(6) . ?
C3 H3 0.92(6) . ?
C4 C5 1.372(6) . ?
C4 H4 1.179(4) . ?
C5 C6 1.394(5) . ?
C5 H5 0.83(4) . ?
C6 C7 1.469(5) . ?
C7 N12 1.358(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.369(6) . ?
C8 H8 0.87(4) . ?
C9 C10 1.387(6) . ?
C9 H9 0.99(4) . ?
C10 C11 1.379(6) . ?
C10 H10 0.94(5) . ?
C11 N12 1.342(5) . ?
C11 H11 0.95(4) . ?
C13 O14 1.159(5) . ?
C15 O16 1.158(5) . ?
C17 C18 1.412(7) . ?
C17 H15A 0.85(4) . ?
C17 H15B 0.94(4) . ?
C18 C19 1.404(7) . ?
C18 C20 1.521(6) . ?
C19 H17A 0.83(5) . ?
C19 H17B 0.79(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Mo3 C33 1.960(11) . ?
Mo3 C35 1.993(13) . ?
Mo3 N21 2.231(9) . ?
Mo3 N32 2.237(10) . ?
N21 C26 1.351(10) . ?
N21 C22 1.370(10) . ?
C22 C23 1.375(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.469(11) . ?
C27 N32 1.350(10) . ?
C27 C28 1.405(10) . ?
C28 C29 1.377(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(11) . ?
C30 H30 0.9500 . ?
C31 N32 1.349(9) . ?
C31 H31 0.9500 . ?
C33 O34 1.160(12) . ?
C35 O36 1.147(13) . ?
C37 C38 1.412(14) . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C38 C39 1.367(14) . ?
C38 C40 1.441(11) . ?
C39 H39A 0.9500 . ?
C39 H39B 0.9500 . ?
C40 C58 1.529(12) . ?
C40 H40A 0.968(5) . ?
C40 H40B 0.944(5) . ?
C40 H40C 0.726(6) . ?
Mo4 C53 1.946(11) . ?
Mo4 C55 1.948(12) . ?
Mo4 N52 2.263(9) . ?
Mo4 N41 2.286(9) . ?
N41 C46 1.346(10) . ?
N41 C42 1.350(9) . ?
C42 C43 1.373(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.428(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.469(11) . ?
C47 N52 1.338(10) . ?
C47 C48 1.418(10) . ?
C48 C49 1.365(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.422(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(10) . ?
C50 H50 0.9500 . ?
C51 N52 1.369(9) . ?
C51 H51 0.9500 . ?
C53 O54 1.170(12) . ?
C55 O56 1.174(12) . ?
C57 C58 1.415(15) . ?
C57 H57A 0.9500 . ?
C57 H57B 0.9500 . ?
C58 C59 1.434(15) . ?
C59 H59A 0.9500 . ?
C59 H59B 0.9500 . ?
C61 O62 1.211(12) . ?
C61 C64 1.498(15) . ?
C61 C63 1.512(13) . ?
C61 C64 1.631(14) 2_565 ?
C61 C63 1.783(15) 2_565 ?
C61 C61 1.79(2) 2_565 ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
O3 Mo1 O4 107.62(14) . . ?
O3 Mo1 O1 111.03(15) . . ?
O4 Mo1 O1 110.25(13) . . ?
O3 Mo1 O2 110.11(14) . . ?
O4 Mo1 O2 109.91(15) . . ?
O1 Mo1 O2 107.93(13) . . ?
C13 Mo2 C15 78.67(18) . . ?
C13 Mo2 O1 90.53(14) . . ?
C15 Mo2 O1 90.46(16) . . ?
C13 Mo2 C18 102.99(18) . . ?
C15 Mo2 C18 103.34(18) . . ?
O1 Mo2 C18 162.23(13) . . ?
C13 Mo2 N1 105.12(15) . . ?
C15 Mo2 N1 168.64(16) . . ?
O1 Mo2 N1 78.89(12) . . ?
C18 Mo2 N1 86.40(15) . . ?
C13 Mo2 N12 169.85(15) . . ?
C15 Mo2 N12 101.42(16) . . ?
O1 Mo2 N12 79.32(12) . . ?
C18 Mo2 N12 86.92(15) . . ?
N1 Mo2 N12 72.92(12) . . ?
C13 Mo2 C19 69.74(19) . . ?
C15 Mo2 C19 108.5(2) . . ?
O1 Mo2 C19 148.45(17) . . ?
C18 Mo2 C19 35.83(18) . . ?
N1 Mo2 C19 82.77(18) . . ?
N12 Mo2 C19 119.28(16) . . ?
C13 Mo2 C17 105.45(19) . . ?
C15 Mo2 C17 69.01(19) . . ?
O1 Mo2 C17 150.26(17) . . ?
C18 Mo2 C17 35.92(18) . . ?
N1 Mo2 C17 119.17(16) . . ?
N12 Mo2 C17 83.84(17) . . ?
C19 Mo2 C17 61.2(2) . . ?
Mo1 O1 Mo2 156.80(16) . . ?
Mo1 O2 Mo4 156.81(19) . . ?
Mo1 O2 Mo3 144.84(18) . . ?
Mo4 O2 Mo3 11.98(8) . . ?
C2 N1 C6 118.3(3) . . ?
C2 N1 Mo2 124.3(3) . . ?
C6 N1 Mo2 117.0(3) . . ?
N1 C2 C3 123.2(4) . . ?
N1 C2 H2 120(3) . . ?
C3 C2 H2 116(3) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 121(3) . . ?
C4 C3 H3 120(3) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 123.7(4) . . ?
C3 C4 H4 117.8(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 119(3) . . ?
N1 C6 C5 120.9(4) . . ?
N1 C6 C7 116.4(3) . . ?
C5 C6 C7 122.7(4) . . ?
N12 C7 C8 120.5(4) . . ?
N12 C7 C6 116.4(3) . . ?
C8 C7 C6 123.0(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 121(3) . . ?
C7 C8 H8 119(3) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 126(2) . . ?
C10 C9 H9 115(2) . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H10 118(3) . . ?
C9 C10 H10 124(3) . . ?
N12 C11 C10 123.2(4) . . ?
N12 C11 H11 118(3) . . ?
C10 C11 H11 119(3) . . ?
C11 N12 C7 118.6(4) . . ?
C11 N12 Mo2 124.2(3) . . ?
C7 N12 Mo2 116.9(3) . . ?
O14 C13 Mo2 176.0(4) . . ?
O16 C15 Mo2 177.6(4) . . ?
C18 C17 Mo2 68.7(3) . . ?
C18 C17 H15A 116(4) . . ?
Mo2 C17 H15A 109(3) . . ?
C18 C17 H15B 117(3) . . ?
Mo2 C17 H15B 114(2) . . ?
H15A C17 H15B 121(4) . . ?
C19 C18 C17 114.2(5) . . ?
C19 C18 C20 122.6(5) . . ?
C17 C18 C20 123.3(5) . . ?
C19 C18 Mo2 74.9(3) . . ?
C17 C18 Mo2 75.4(3) . . ?
C20 C18 Mo2 119.4(3) . . ?
C18 C19 Mo2 69.3(3) . . ?
C18 C19 H17A 119(3) . . ?
Mo2 C19 H17A 117(3) . . ?
C18 C19 H17B 115(3) . . ?
Mo2 C19 H17B 109(3) . . ?
H17A C19 H17B 117(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 Mo3 C35 76.2(5) . . ?
C33 Mo3 O2 95.7(3) . . ?
C35 Mo3 O2 90.5(3) . . ?
C33 Mo3 N21 172.1(4) . . ?
C35 Mo3 N21 107.2(5) . . ?
O2 Mo3 N21 77.4(3) . . ?
C33 Mo3 N32 102.6(4) . . ?
C35 Mo3 N32 171.3(4) . . ?
O2 Mo3 N32 81.0(3) . . ?
N21 Mo3 N32 73.0(3) . . ?
C26 N21 C22 120.1(8) . . ?
C26 N21 Mo3 116.4(5) . . ?
C22 N21 Mo3 123.1(7) . . ?
N21 C22 C23 121.6(10) . . ?
N21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.2(10) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 121.2(10) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.0(10) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N21 C26 C25 120.8(9) . . ?
N21 C26 C27 117.6(7) . . ?
C25 C26 C27 121.5(9) . . ?
N32 C27 C28 120.6(9) . . ?
N32 C27 C26 114.5(7) . . ?
C28 C27 C26 124.9(9) . . ?
C29 C28 C27 118.6(9) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 121.0(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 116.2(9) . . ?
C31 C30 H30 121.9 . . ?
C29 C30 H30 121.9 . . ?
N32 C31 C30 123.5(9) . . ?
N32 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C31 N32 C27 120.0(9) . . ?
C31 N32 Mo3 121.8(7) . . ?
C27 N32 Mo3 118.0(6) . . ?
O34 C33 Mo3 179.4(9) . . ?
O36 C35 Mo3 176.9(10) . . ?
C38 C37 H37A 120.0 . . ?
C38 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C39 C38 C37 114.3(10) . . ?
C39 C38 C40 129.5(9) . . ?
C37 C38 C40 116.2(9) . . ?
C38 C39 H39A 120.0 . . ?
C38 C39 H39B 120.0 . . ?
H39A C39 H39B 120.0 . . ?
C38 C40 C58 22.6(5) . . ?
C38 C40 H40A 118.0(6) . . ?
C58 C40 H40A 95.4(6) . . ?
C38 C40 H40B 98.1(6) . . ?
C58 C40 H40B 103.2(6) . . ?
H40A C40 H40B 103.2(5) . . ?
C38 C40 H40C 116.4(7) . . ?
C58 C40 H40C 130.0(7) . . ?
H40A C40 H40C 105.9(6) . . ?
H40B C40 H40C 114.6(6) . . ?
C53 Mo4 C55 76.3(5) . . ?
C53 Mo4 O2 86.6(3) . . ?
C55 Mo4 O2 88.8(3) . . ?
C53 Mo4 N52 101.2(4) . . ?
C55 Mo4 N52 165.5(4) . . ?
O2 Mo4 N52 76.8(3) . . ?
C53 Mo4 N41 165.9(4) . . ?
C55 Mo4 N41 107.0(4) . . ?
O2 Mo4 N41 79.8(3) . . ?
N52 Mo4 N41 72.1(3) . . ?
C46 N41 C42 121.6(9) . . ?
C46 N41 Mo4 116.9(5) . . ?
C42 N41 Mo4 121.4(7) . . ?
N41 C42 C43 123.2(9) . . ?
N41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 115.6(9) . . ?
C42 C43 H43 122.2 . . ?
C44 C43 H43 122.2 . . ?
C45 C44 C43 121.0(9) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.4(9) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N41 C46 C45 119.1(8) . . ?
N41 C46 C47 116.1(7) . . ?
C45 C46 C47 124.7(8) . . ?
N52 C47 C48 122.8(9) . . ?
N52 C47 C46 117.3(7) . . ?
C48 C47 C46 119.9(8) . . ?
C49 C48 C47 117.6(9) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
C48 C49 C50 119.7(9) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 119.9(9) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
N52 C51 C50 119.8(9) . . ?
N52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C47 N52 C51 120.0(8) . . ?
C47 N52 Mo4 117.3(6) . . ?
C51 N52 Mo4 122.0(7) . . ?
O54 C53 Mo4 177.2(10) . . ?
O56 C55 Mo4 176.1(11) . . ?
C58 C57 H57A 120.0 . . ?
C58 C57 H57B 120.0 . . ?
H57A C57 H57B 120.0 . . ?
C57 C58 C59 113.4(10) . . ?
C57 C58 C40 127.5(9) . . ?
C59 C58 C40 118.9(10) . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?
O62 C61 C64 119.7(10) . . ?
O62 C61 C63 121.7(9) . . ?
C64 C61 C63 118.5(10) . . ?
O62 C61 C64 124.1(9) . 2_565 ?
C64 C61 C64 110.5(8) . 2_565 ?
C63 C61 C64 25.3(5) . 2_565 ?
O62 C61 C63 118.9(8) . 2_565 ?
C64 C61 C63 22.5(5) . 2_565 ?
C63 C61 C63 115.0(7) . 2_565 ?
C64 C61 C63 98.4(7) 2_565 2_565 ?
O62 C61 C61 158.2(11) . 2_565 ?
C64 C61 C61 58.8(7) . 2_565 ?
C63 C61 C61 64.9(7) . 2_565 ?
C64 C61 C61 51.8(6) 2_565 2_565 ?
C63 C61 C61 50.1(6) 2_565 2_565 ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_diffrn_measured_fraction_theta_max    0.912
_diffrn_reflns_theta_full              27.00
_diffrn_measured_fraction_theta_full   0.912
_refine_diff_density_max    0.698
_refine_diff_density_min   -0.837
_refine_diff_density_rms    0.126

# END