# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Yoshio Hisaeda'
_publ_contact_author_email       YHISATCM@MBOX.NC.KYUSHU-U.AC.JP

_publ_section_title              
;
Synthesis and Photochemical Property of a New
Molybdenum Porphycene Complex
;
loop_
_publ_author_name
'Yoshio Hisaeda'
'Masaaki Abe'
'Daisuke Maeda'
'Hisashi Shimakoshi'

# Attachment 'CIF_file.cif'

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 671915'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Mo(V)(O)(OEPc)Cl
_chemical_melting_point          'decomposition over 230'
_chemical_formula_moiety         'C36 H44 N4 Mo O Cl, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H48 Cl5 Mo N4 O'
_chemical_formula_weight         849.99

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5973(9)
_cell_length_b                   7.5556(5)
_cell_length_c                   19.6397(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.731(2)
_cell_angle_gamma                90.00
_cell_volume                     1942.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3301
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.17

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         117
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  326
_diffrn_standards_decay_%        1.28
_diffrn_reflns_number            14102
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4810
_reflns_number_gt                3772
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker,2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker,2001)'
_computing_publication_material  SHELXTL

_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+1.4456P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4810
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8703(2) 0.0808(4) 0.51556(15) 0.0367(6) Uani 1 1 d . . .
H1 H 0.8290 -0.0206 0.5114 0.044 Uiso 1 1 calc R . .
C2 C 0.8322(2) 0.2004(4) 0.45992(14) 0.0336(6) Uani 1 1 d . . .
C3 C 0.7398(2) 0.1741(4) 0.40399(14) 0.0341(6) Uani 1 1 d . . .
C4 C 0.7270(2) 0.3183(4) 0.35991(15) 0.0362(6) Uani 1 1 d . . .
C5 C 0.8123(2) 0.4344(4) 0.38746(14) 0.0329(5) Uani 1 1 d . . .
C6 C 0.8484(2) 0.5990(4) 0.36866(13) 0.0330(5) Uani 1 1 d . . .
C7 C 0.8170(2) 0.7286(4) 0.31322(14) 0.0363(6) Uani 1 1 d . . .
C8 C 0.8869(2) 0.8647(4) 0.32891(14) 0.0342(6) Uani 1 1 d . . .
C9 C 0.9625(2) 0.8191(3) 0.39330(14) 0.0334(6) Uani 1 1 d . . .
C10 C 1.0471(2) 0.9264(4) 0.42503(15) 0.0363(6) Uani 1 1 d . . .
H10 H 1.0476 1.0306 0.3990 0.044 Uiso 1 1 calc R . .
C11 C 0.6713(3) 0.0150(4) 0.39686(18) 0.0469(7) Uani 1 1 d . . .
H11A H 0.7128 -0.0877 0.4175 0.056 Uiso 1 1 calc R . .
H11B H 0.6414 -0.0094 0.3465 0.056 Uiso 1 1 calc R . .
C12 C 0.5859(3) 0.0361(6) 0.4321(3) 0.0819(14) Uani 1 1 d . . .
H12A H 0.6145 0.0454 0.4829 0.123 Uiso 1 1 calc R . .
H12B H 0.5410 -0.0659 0.4214 0.123 Uiso 1 1 calc R . .
H12C H 0.5473 0.1424 0.4145 0.123 Uiso 1 1 calc R . .
C13 C 0.6371(3) 0.3465(5) 0.29716(18) 0.0591(10) Uani 1 1 d . . .
H13A H 0.6084 0.2312 0.2792 0.071 Uiso 1 1 calc R . .
H13B H 0.6603 0.4045 0.2596 0.071 Uiso 1 1 calc R . .
C14 C 0.5539(3) 0.4585(7) 0.3142(3) 0.0920(17) Uani 1 1 d . . .
H14A H 0.5287 0.3995 0.3500 0.138 Uiso 1 1 calc R . .
H14B H 0.4982 0.4744 0.2718 0.138 Uiso 1 1 calc R . .
H14C H 0.5818 0.5731 0.3318 0.138 Uiso 1 1 calc R . .
C15 C 0.7290(3) 0.7191(5) 0.24715(17) 0.0514(8) Uani 1 1 d . . .
H15A H 0.7106 0.8393 0.2294 0.062 Uiso 1 1 calc R . .
H15B H 0.6696 0.6672 0.2589 0.062 Uiso 1 1 calc R . .
C16 C 0.7548(4) 0.6087(7) 0.18903(19) 0.0782(13) Uani 1 1 d . . .
H16A H 0.8096 0.6654 0.1743 0.117 Uiso 1 1 calc R . .
H16B H 0.6949 0.5995 0.1489 0.117 Uiso 1 1 calc R . .
H16C H 0.7762 0.4914 0.2071 0.117 Uiso 1 1 calc R . .
C17 C 0.8871(3) 1.0309(4) 0.28711(16) 0.0448(7) Uani 1 1 d . . .
H17A H 0.9146 1.1280 0.3198 0.054 Uiso 1 1 calc R . .
H17B H 0.8165 1.0610 0.2618 0.054 Uiso 1 1 calc R . .
C18 C 0.9494(4) 1.0145(5) 0.2342(2) 0.0700(12) Uani 1 1 d . . .
H18A H 1.0184 0.9778 0.2585 0.105 Uiso 1 1 calc R . .
H18B H 0.9515 1.1280 0.2116 0.105 Uiso 1 1 calc R . .
H18C H 0.9184 0.9271 0.1987 0.105 Uiso 1 1 calc R . .
C19 C 0.6859(5) 0.4507(7) 0.5500(4) 0.113(2) Uani 1 1 d . . .
H19A H 0.7591 0.4777 0.5653 0.135 Uiso 1 1 calc R . .
H19B H 0.6739 0.3734 0.5085 0.135 Uiso 1 1 calc R . .
Cl1 Cl 0.9096(3) 0.6296(6) 0.5599(2) 0.0363(11) Uani 0.50 1 d P . .
Cl2 Cl 0.62020(17) 0.6419(3) 0.52622(12) 0.1483(8) Uani 1 1 d . . .
Cl3 Cl 0.65267(13) 0.3385(2) 0.61711(8) 0.1114(5) Uani 1 1 d . . .
Mo1 Mo 1.01599(3) 0.46921(6) 0.48729(2) 0.02573(14) Uani 0.50 1 d P . .
N1 N 0.87375(17) 0.3582(3) 0.44813(12) 0.0361(5) Uani 1 1 d . . .
N2 N 0.93717(17) 0.6591(3) 0.41548(12) 0.0364(5) Uani 1 1 d . . .
O1 O 1.0853(10) 0.3679(18) 0.4413(6) 0.047(4) Uani 0.50 1 d P . .

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
C1 0.0398(14) 0.0274(13) 0.0434(15) -0.0006(11) 0.0123(12) -0.0076(11)
C2 0.0350(13) 0.0283(13) 0.0377(14) 0.0001(11) 0.0103(11) -0.0041(10)
C3 0.0326(13) 0.0320(14) 0.0383(14) -0.0051(11) 0.0104(11) -0.0029(11)
C4 0.0334(13) 0.0371(15) 0.0367(14) -0.0041(11) 0.0070(11) -0.0029(11)
C5 0.0331(13) 0.0320(14) 0.0330(13) -0.0004(11) 0.0076(10) -0.0030(10)
C6 0.0324(13) 0.0344(14) 0.0301(12) 0.0028(10) 0.0049(10) -0.0017(11)
C7 0.0400(14) 0.0367(15) 0.0310(13) 0.0045(11) 0.0073(11) 0.0041(12)
C8 0.0414(14) 0.0300(13) 0.0326(13) 0.0045(10) 0.0127(11) 0.0051(11)
C9 0.0381(14) 0.0283(13) 0.0343(13) 0.0064(10) 0.0107(11) 0.0003(11)
C10 0.0445(15) 0.0270(13) 0.0380(14) 0.0049(11) 0.0121(12) -0.0028(11)
C11 0.0461(17) 0.0376(16) 0.0519(18) -0.0034(13) 0.0043(14) -0.0135(13)
C12 0.062(3) 0.057(2) 0.139(4) 0.001(3) 0.050(3) -0.015(2)
C13 0.055(2) 0.059(2) 0.0484(18) 0.0081(16) -0.0114(15) -0.0204(17)
C14 0.041(2) 0.124(4) 0.103(4) 0.054(3) 0.005(2) 0.013(2)
C15 0.0492(18) 0.052(2) 0.0427(16) 0.0136(15) -0.0047(13) -0.0026(15)
C16 0.085(3) 0.100(3) 0.0406(19) -0.008(2) 0.0022(19) -0.025(3)
C17 0.0543(18) 0.0361(15) 0.0418(16) 0.0107(13) 0.0096(14) 0.0036(13)
C18 0.105(3) 0.057(2) 0.058(2) 0.0082(18) 0.040(2) -0.011(2)
C19 0.106(4) 0.078(3) 0.188(7) -0.035(4) 0.097(5) -0.017(3)
Cl1 0.0446(19) 0.0287(18) 0.044(2) -0.0058(15) 0.0260(17) 0.0005(13)
Cl2 0.1453(16) 0.1103(13) 0.1651(18) 0.0347(13) 0.0006(14) 0.0011(12)
Cl3 0.1202(12) 0.1107(12) 0.0912(9) 0.0174(8) 0.0077(8) -0.0197(9)
Mo1 0.0297(2) 0.0207(2) 0.0258(2) 0.00042(16) 0.00580(16) -0.00218(16)
N1 0.0346(11) 0.0322(12) 0.0372(12) 0.0073(10) 0.0024(9) -0.0075(9)
N2 0.0354(11) 0.0316(12) 0.0370(12) 0.0102(9) 0.0009(9) -0.0071(9)
O1 0.055(7) 0.038(7) 0.034(6) 0.008(5) -0.009(4) -0.002(5)

_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
C1 C10 1.384(4) 3_766 ?
C1 C2 1.404(4) . ?
C1 H1 0.9400 . ?
C2 N1 1.366(3) . ?
C2 C3 1.441(4) . ?
C3 C4 1.373(4) . ?
C3 C11 1.504(4) . ?
C4 C5 1.438(4) . ?
C4 C13 1.497(4) . ?
C5 N1 1.382(3) . ?
C5 C6 1.422(4) . ?
C6 N2 1.381(3) . ?
C6 C7 1.441(4) . ?
C7 C8 1.377(4) . ?
C7 C15 1.510(4) . ?
C8 C9 1.439(4) . ?
C8 C17 1.500(4) . ?
C9 N2 1.361(3) . ?
C9 C10 1.407(4) . ?
C10 C1 1.384(4) 3_766 ?
C10 H10 0.9400 . ?
C11 C12 1.513(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.522(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.529(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.513(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 Cl2 1.696(6) . ?
C19 Cl3 1.727(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
Cl1 Mo1 1.717(3) 3_766 ?
Cl1 Mo1 2.591(3) . ?
Mo1 Mo1 0.8789(8) 3_766 ?
Mo1 O1 1.660(11) . ?
Mo1 Cl1 1.717(3) 3_766 ?
Mo1 N1 2.056(2) . ?
Mo1 N2 2.082(2) 3_766 ?
Mo1 N2 2.092(2) . ?
Mo1 N1 2.127(2) 3_766 ?
N1 Mo1 2.127(2) 3_766 ?
N2 Mo1 2.082(2) 3_766 ?
O1 Cl1 0.080(16) 3_766 ?

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
C10 C1 C2 136.4(3) 3_766 . ?
C10 C1 H1 111.8 3_766 . ?
C2 C1 H1 111.8 . . ?
N1 C2 C1 127.7(2) . . ?
N1 C2 C3 107.8(2) . . ?
C1 C2 C3 124.5(2) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 C11 127.3(3) . . ?
C2 C3 C11 124.8(3) . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 C13 124.6(3) . . ?
C5 C4 C13 128.2(3) . . ?
N1 C5 C6 114.7(2) . . ?
N1 C5 C4 107.9(2) . . ?
C6 C5 C4 137.4(2) . . ?
N2 C6 C5 114.6(2) . . ?
N2 C6 C7 107.8(2) . . ?
C5 C6 C7 137.6(2) . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 C15 124.5(3) . . ?
C6 C7 C15 128.4(3) . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 C17 127.3(3) . . ?
C9 C8 C17 125.1(3) . . ?
N2 C9 C10 128.2(2) . . ?
N2 C9 C8 108.1(2) . . ?
C10 C9 C8 123.7(2) . . ?
C1 C10 C9 136.9(3) 3_766 . ?
C1 C10 H10 111.6 3_766 . ?
C9 C10 H10 111.6 . . ?
C3 C11 C12 114.0(3) . . ?
C3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 C14 112.8(3) . . ?
C4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 112.2(3) . . ?
C7 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C7 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C18 113.0(3) . . ?
C8 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C8 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl2 C19 Cl3 113.7(3) . . ?
Cl2 C19 H19A 108.8 . . ?
Cl3 C19 H19A 108.8 . . ?
Cl2 C19 H19B 108.8 . . ?
Cl3 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
Mo1 Cl1 Mo1 2.54(6) 3_766 . ?
Mo1 Mo1 O1 174.4(5) 3_766 . ?
Mo1 Mo1 Cl1 172.49(18) 3_766 3_766 ?
O1 Mo1 Cl1 1.9(6) . 3_766 ?
Mo1 Mo1 N1 82.43(9) 3_766 . ?
O1 Mo1 N1 102.9(5) . . ?
Cl1 Mo1 N1 104.64(18) 3_766 . ?
Mo1 Mo1 N2 78.51(9) 3_766 3_766 ?
O1 Mo1 N2 102.0(4) . 3_766 ?
Cl1 Mo1 N2 102.37(18) 3_766 3_766 ?
N1 Mo1 N2 100.14(9) . 3_766 ?
Mo1 Mo1 N2 77.18(9) 3_766 . ?
O1 Mo1 N2 102.2(4) . . ?
Cl1 Mo1 N2 101.74(18) 3_766 . ?
N1 Mo1 N2 76.67(9) . . ?
N2 Mo1 N2 155.69(3) 3_766 . ?
Mo1 Mo1 N1 73.40(9) 3_766 3_766 ?
O1 Mo1 N1 101.2(5) . 3_766 ?
Cl1 Mo1 N1 99.51(18) 3_766 3_766 ?
N1 Mo1 N1 155.82(3) . 3_766 ?
N2 Mo1 N1 75.38(9) 3_766 3_766 ?
N2 Mo1 N1 97.53(9) . 3_766 ?
Mo1 Mo1 Cl1 4.97(12) 3_766 . ?
O1 Mo1 Cl1 179.3(6) . . ?
Cl1 Mo1 Cl1 177.46(6) 3_766 . ?
N1 Mo1 Cl1 77.75(13) . . ?
N2 Mo1 Cl1 77.91(13) 3_766 . ?
N2 Mo1 Cl1 77.87(13) . . ?
N1 Mo1 Cl1 78.09(13) 3_766 . ?
C2 N1 C5 109.2(2) . . ?
C2 N1 Mo1 133.05(19) . . ?
C5 N1 Mo1 116.12(17) . . ?
C2 N1 Mo1 133.70(18) . 3_766 ?
C5 N1 Mo1 115.00(17) . 3_766 ?
Mo1 N1 Mo1 24.18(3) . 3_766 ?
C9 N2 C6 109.3(2) . . ?
C9 N2 Mo1 131.79(18) . 3_766 ?
C6 N2 Mo1 116.91(17) . 3_766 ?
C9 N2 Mo1 134.20(18) . . ?
C6 N2 Mo1 114.76(17) . . ?
Mo1 N2 Mo1 24.31(3) 3_766 . ?
Cl1 O1 Mo1 135(10) 3_766 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089