#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322168.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_4322168
loop_
_publ_author_name
'Brent J. Hamstra'
'Beisong Cheng'
'Mary K. Ellison'
'W. Robert Scheidt'
_publ_section_title
;
 Molybdenum(V) on an Oxide String. Synthesis and Structure of the Novel
 Linear Trinuclear Complex {[MoO(TPP)][O-Mo(TPP)-O][MoO(TPP)]}ClO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3554
_journal_page_last               3561
_journal_paper_doi               10.1021/ic990566s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C44.9 H29.8 Cl2.8 Mo N4 O5'
_chemical_formula_weight         900.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.150(10)
_cell_angle_beta                 108.860(10)
_cell_angle_gamma                103.96(2)
_cell_formula_units_Z            2
_cell_length_a                   11.437(2)
_cell_length_b                   13.537(6)
_cell_length_c                   13.764(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     1952.4(11)
_computing_cell_refinement       madnes
_computing_data_collection       madnes
_computing_data_reduction        'Madnes (Messerschmidt & Pflugraph, 1987)'
_computing_molecular_graphics    'Ortep III (Burnett, Johnson, 1996)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius fast area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18920
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        'No measurable crystal decay'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+1.7341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          8443
_reflns_number_total             9430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990566s_1.cif
_cod_data_source_block           sd:cheng1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.7341P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.7341P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C44.90 H29.80 Cl2.80 Mo N4 O5'
_cod_database_code               4322168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.09894(2) 0.412182(15) 0.255248(15) 0.02940(7) Uani 1 d . .
N1 N 0.0767(2) 0.3709(2) 0.3957(2) 0.0325(4) Uani 1 d . .
N2 N -0.0179(2) 0.2703(2) 0.1904(2) 0.0340(4) Uani 1 d . .
N3 N 0.1661(2) 0.4240(2) 0.1306(2) 0.0345(4) Uani 1 d . .
N4 N 0.2622(2) 0.5224(2) 0.3356(2) 0.0322(4) Uani 1 d . .
CA1 C 0.1468(2) 0.4209(2) 0.4917(2) 0.0346(5) Uani 1 d . .
CA2 C -0.0081(2) 0.2851(2) 0.4110(2) 0.0362(5) Uani 1 d . .
CA3 C -0.0991(2) 0.2052(2) 0.2330(2) 0.0363(5) Uani 1 d . .
CA4 C -0.0477(2) 0.2328(2) 0.0902(2) 0.0366(5) Uani 1 d . .
CA5 C 0.1171(3) 0.3595(2) 0.0419(2) 0.0380(5) Uani 1 d . .
CA6 C 0.2649(3) 0.5002(2) 0.1192(2) 0.0361(5) Uani 1 d . .
CA7 C 0.3365(2) 0.5914(2) 0.2910(2) 0.0349(5) Uani 1 d . .
CA8 C 0.2926(2) 0.5596(2) 0.4363(2) 0.0337(5) Uani 1 d . .
CB1 C 0.1043(3) 0.3636(2) 0.5671(2) 0.0457(6) Uani 1 d . .
HB1 H 0.1362(3) 0.3796(2) 0.6378(2) 0.055 Uiso 1 calc R .
CB2 C 0.0101(3) 0.2825(2) 0.5182(2) 0.0473(7) Uani 1 d . .
HB2 H -0.0354(3) 0.2331(2) 0.5491(2) 0.057 Uiso 1 calc R .
CB3 C -0.1842(3) 0.1283(2) 0.1555(2) 0.0443(6) Uani 1 d . .
HB3 H -0.2496(3) 0.0761(2) 0.1632(2) 0.053 Uiso 1 calc R .
CB4 C -0.1529(3) 0.1447(2) 0.0691(2) 0.0457(6) Uani 1 d . .
HB4 H -0.1928(3) 0.1057(2) 0.0068(2) 0.055 Uiso 1 calc R .
CB5 C 0.1882(3) 0.3961(2) -0.0251(2) 0.0472(7) Uani 1 d . .
HB5 H 0.1751(3) 0.3666(2) -0.0896(2) 0.057 Uiso 1 calc R .
CB6 C 0.2779(3) 0.4812(2) 0.0219(2) 0.0466(6) Uani 1 d . .
HB6 H 0.3378(3) 0.5206(2) -0.0046(2) 0.056 Uiso 1 calc R .
CB7 C 0.4104(3) 0.6748(2) 0.3643(2) 0.0426(6) Uani 1 d . .
HB7 H 0.4669(3) 0.7324(2) 0.3533(2) 0.051 Uiso 1 calc R .
CB8 C 0.3842(3) 0.6558(2) 0.4523(2) 0.0415(6) Uani 1 d . .
HB8 H 0.4194(3) 0.6977(2) 0.5128(2) 0.050 Uiso 1 calc R .
CM1 C 0.2449(2) 0.5102(2) 0.5108(2) 0.0330(5) Uani 1 d . .
CM2 C -0.0940(2) 0.2113(2) 0.3351(2) 0.0367(5) Uani 1 d . .
CM3 C 0.0156(3) 0.2726(2) 0.0213(2) 0.0374(5) Uani 1 d . .
CM4 C 0.3417(3) 0.5800(2) 0.1919(2) 0.0363(5) Uani 1 d . .
C11 C 0.3072(2) 0.5547(2) 0.6191(2) 0.0331(5) Uani 1 d . .
C12 C 0.4388(3) 0.5760(2) 0.6641(2) 0.0380(5) Uani 1 d . .
H12 H 0.4882(3) 0.5617(2) 0.6268(2) 0.046 Uiso 1 calc R .
C13 C 0.4971(3) 0.6184(2) 0.7642(2) 0.0444(6) Uani 1 d . .
H13 H 0.5856(3) 0.6340(2) 0.7930(2) 0.053 Uiso 1 calc R .
C14 C 0.4251(3) 0.6374(2) 0.8212(2) 0.0471(6) Uani 1 d . .
H14 H 0.4645(3) 0.6650(2) 0.8887(2) 0.056 Uiso 1 calc R .
C15 C 0.2944(3) 0.6155(2) 0.7779(2) 0.0472(6) Uani 1 d . .
H15 H 0.2455(3) 0.6275(2) 0.8168(2) 0.057 Uiso 1 calc R .
C16 C 0.2353(3) 0.5757(2) 0.6772(2) 0.0395(5) Uani 1 d . .
H16 H 0.1471(3) 0.5628(2) 0.6480(2) 0.047 Uiso 1 calc R .
C21 C -0.1815(3) 0.1287(2) 0.3699(2) 0.0400(6) Uani 1 d . .
C22 C -0.2795(3) 0.1488(3) 0.3975(3) 0.0535(7) Uani 1 d . .
H22 H -0.2935(3) 0.2138(3) 0.3922(3) 0.064 Uiso 1 calc R .
C23 C -0.3574(4) 0.0724(3) 0.4332(3) 0.0661(10) Uani 1 d . .
H23 H -0.4235(4) 0.0863(3) 0.4515(3) 0.079 Uiso 1 calc R .
C24 C -0.3372(4) -0.0230(3) 0.4413(3) 0.0677(10) Uani 1 d . .
H24 H -0.3893(4) -0.0741(3) 0.4654(3) 0.081 Uiso 1 calc R .
C25 C -0.2405(5) -0.0433(3) 0.4141(4) 0.0757(12) Uani 1 d . .
H25 H -0.2268(5) -0.1084(3) 0.4198(4) 0.091 Uiso 1 calc R .
C26 C -0.1625(4) 0.0319(3) 0.3781(3) 0.0615(9) Uani 1 d . .
H26 H -0.0970(4) 0.0171(3) 0.3595(3) 0.074 Uiso 1 calc R .
C31 C -0.0277(3) 0.2171(2) -0.0822(2) 0.0399(6) Uani 1 d . .
C32 C -0.0052(4) 0.1227(3) -0.0931(2) 0.0572(8) Uani 1 d . .
H32 H 0.0370(4) 0.0931(3) -0.0352(2) 0.069 Uiso 1 calc R .
C33 C -0.0445(4) 0.0716(3) -0.1891(3) 0.0700(10) Uani 1 d . .
H33 H -0.0285(4) 0.0082(3) -0.1953(3) 0.084 Uiso 1 calc R .
C34 C -0.1069(4) 0.1144(3) -0.2748(3) 0.0706(10) Uani 1 d . .
H34 H -0.1335(4) 0.0802(3) -0.3394(3) 0.085 Uiso 1 calc R .
C35 C -0.1299(4) 0.2072(4) -0.2651(2) 0.0731(11) Uani 1 d . .
H35 H -0.1732(4) 0.2357(4) -0.3234(2) 0.088 Uiso 1 calc R .
C36 C -0.0895(4) 0.2604(3) -0.1691(2) 0.0588(8) Uani 1 d . .
H36 H -0.1041(4) 0.3244(3) -0.1638(2) 0.071 Uiso 1 calc R .
C41 C 0.4401(3) 0.6581(2) 0.1630(2) 0.0424(6) Uani 1 d . .
C42 C 0.4045(4) 0.7200(2) 0.0845(2) 0.0531(7) Uani 1 d . .
H42 H 0.3186(4) 0.7130(2) 0.0478(2) 0.064 Uiso 1 calc R .
C43 C 0.4977(5) 0.7933(3) 0.0601(3) 0.0695(11) Uani 1 d . .
H43 H 0.4735(5) 0.8348(3) 0.0065(3) 0.083 Uiso 1 calc R .
C44 C 0.6241(5) 0.8049(3) 0.1141(4) 0.0757(13) Uani 1 d . .
H44 H 0.6853(5) 0.8549(3) 0.0979(4) 0.091 Uiso 1 calc R .
C45 C 0.6611(4) 0.7432(3) 0.1918(4) 0.0747(11) Uani 1 d . .
H45 H 0.7472(4) 0.7504(3) 0.2279(4) 0.090 Uiso 1 calc R .
C46 C 0.5690(3) 0.6698(3) 0.2165(3) 0.0612(9) Uani 1 d . .
H46 H 0.5939(3) 0.6280(3) 0.2695(3) 0.073 Uiso 1 calc R .
O1 O -0.0042(2) 0.4842(2) 0.2190(2) 0.0457(4) Uani 1 d . .
Cl1A Cl 0.26875(7) 0.22937(5) 0.37549(6) 0.03738(15) Uani 0.90 d P .
Cl1B Cl 0.2504(8) 0.2079(7) 0.3014(7) 0.058(2) Uani 0.10 d P .
O2 O 0.2511(2) 0.31239(15) 0.3062(2) 0.0419(4) Uani 1 d . .
O3 O 0.3775(2) 0.1988(2) 0.3694(2) 0.0542(5) Uani 1 d . .
O4 O 0.1579(2) 0.1479(2) 0.3434(2) 0.0690(7) Uani 1 d . .
O(5A O 0.2922(3) 0.2680(2) 0.4771(2) 0.0608(7) Uani 0.90 d P .
O(5B O 0.2176(38) 0.1795(30) 0.1954(24) 0.101(11) Uani 0.10 d P .
C C 0.3937(6) 0.0803(5) 0.2023(4) 0.100(2) Uani 0.90 d P .
Cl2 Cl 0.28173(14) 0.12896(13) 0.10977(11) 0.0947(4) Uani 0.90 d P .
Cl3A Cl 0.4520(2) -0.0007(2) 0.1458(2) 0.1170(7) Uani 0.80 d P .
Cl3B Cl 0.3984(13) -0.0599(12) 0.1971(14) 0.108(5) Uani 0.10 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 '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'
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'
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
O1 Mo N4 99.81(10) . . ?
O1 Mo N2 100.66(10) . . ?
N4 Mo N2 159.53(8) . . ?
O1 Mo N1 99.65(9) . . ?
N4 Mo N1 88.27(8) . . ?
N2 Mo N1 88.62(8) . . ?
O1 Mo N3 99.78(10) . . ?
N4 Mo N3 87.98(8) . . ?
N2 Mo N3 88.25(8) . . ?
N1 Mo N3 160.56(8) . . ?
O1 Mo O2 178.49(8) . . ?
N4 Mo O2 79.04(8) . . ?
N2 Mo O2 80.48(8) . . ?
N1 Mo O2 81.34(7) . . ?
N3 Mo O2 79.22(8) . . ?
CA2 N1 CA1 107.0(2) . . ?
CA2 N1 Mo 125.9(2) . . ?
CA1 N1 Mo 127.0(2) . . ?
CA4 N2 CA3 107.2(2) . . ?
CA4 N2 Mo 126.1(2) . . ?
CA3 N2 Mo 125.6(2) . . ?
CA6 N3 CA5 107.1(2) . . ?
CA6 N3 Mo 126.3(2) . . ?
CA5 N3 Mo 126.6(2) . . ?
CA7 N4 CA8 107.1(2) . . ?
CA7 N4 Mo 125.0(2) . . ?
CA8 N4 Mo 125.2(2) . . ?
N1 CA1 CM1 125.5(2) . . ?
N1 CA1 CB1 108.3(2) . . ?
CM1 CA1 CB1 126.2(2) . . ?
N1 CA2 CM2 126.1(2) . . ?
N1 CA2 CB2 108.4(2) . . ?
CM2 CA2 CB2 125.4(2) . . ?
N2 CA3 CM2 125.5(2) . . ?
N2 CA3 CB3 108.4(2) . . ?
CM2 CA3 CB3 126.1(2) . . ?
N2 CA4 CM3 125.9(2) . . ?
N2 CA4 CB4 108.6(2) . . ?
CM3 CA4 CB4 125.5(2) . . ?
N3 CA5 CM3 125.9(2) . . ?
N3 CA5 CB5 108.7(2) . . ?
CM3 CA5 CB5 125.4(2) . . ?
N3 CA6 CM4 125.8(2) . . ?
N3 CA6 CB6 108.4(2) . . ?
CM4 CA6 CB6 125.8(2) . . ?
N4 CA7 CM4 125.9(2) . . ?
N4 CA7 CB7 108.6(2) . . ?
CM4 CA7 CB7 125.5(2) . . ?
N4 CA8 CM1 125.9(2) . . ?
N4 CA8 CB8 108.3(2) . . ?
CM1 CA8 CB8 125.7(2) . . ?
CB2 CB1 CA1 108.0(2) . . ?
CB1 CB2 CA2 108.2(2) . . ?
CB4 CB3 CA3 108.0(2) . . ?
CB3 CB4 CA4 107.8(2) . . ?
CB6 CB5 CA5 107.7(3) . . ?
CB5 CB6 CA6 108.1(3) . . ?
CB8 CB7 CA7 108.0(2) . . ?
CB7 CB8 CA8 107.9(2) . . ?
CA1 CM1 CA8 125.0(2) . . ?
CA1 CM1 C11 117.9(2) . . ?
CA8 CM1 C11 117.1(2) . . ?
CA3 CM2 CA2 125.6(2) . . ?
CA3 CM2 C21 118.2(2) . . ?
CA2 CM2 C21 116.1(2) . . ?
CA5 CM3 CA4 125.2(2) . . ?
CA5 CM3 C31 117.3(2) . . ?
CA4 CM3 C31 117.5(2) . . ?
CA6 CM4 CA7 125.0(2) . . ?
CA6 CM4 C41 117.8(2) . . ?
CA7 CM4 C41 117.2(2) . . ?
C12 C11 C16 118.5(2) . . ?
C12 C11 CM1 120.3(2) . . ?
C16 C11 CM1 121.1(2) . . ?
C13 C12 C11 120.5(2) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 119.8(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 120.4(3) . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 CM2 120.2(3) . . ?
C22 C21 CM2 120.8(3) . . ?
C21 C22 C23 120.3(3) . . ?
C24 C23 C22 120.2(4) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C26 120.8(4) . . ?
C21 C26 C25 120.1(4) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 CM3 120.3(3) . . ?
C32 C31 CM3 120.9(2) . . ?
C31 C32 C33 121.0(3) . . ?
C34 C33 C32 120.0(4) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 121.2(3) . . ?
C31 C36 C35 119.5(3) . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 CM4 120.8(3) . . ?
C46 C41 CM4 120.2(3) . . ?
C41 C42 C43 119.8(4) . . ?
C44 C43 C42 120.7(4) . . ?
C43 C44 C45 120.3(3) . . ?
C44 C45 C46 119.5(4) . . ?
C41 C46 C45 120.8(4) . . ?
Cl1B Cl1A O4 70.9(5) . . ?
Cl1B Cl1A O(5A 175.0(5) . . ?
O4 Cl1A O(5A 111.0(2) . . ?
Cl1B Cl1A O3 72.9(5) . . ?
O4 Cl1A O3 111.2(2) . . ?
O(5A Cl1A O3 110.0(2) . . ?
Cl1B Cl1A O2 66.6(5) . . ?
O4 Cl1A O2 109.17(14) . . ?
O(5A Cl1A O2 108.36(14) . . ?
O3 Cl1A O2 106.94(13) . . ?
Cl1A Cl1B O2 72.7(5) . . ?
Cl1A Cl1B O(5B 176.6(17) . . ?
O2 Cl1B O(5B 105.5(16) . . ?
Cl1A Cl1B O4 67.9(5) . . ?
O2 Cl1B O4 110.8(7) . . ?
O(5B Cl1B O4 110.6(19) . . ?
Cl1A Cl1B O3 66.8(4) . . ?
O2 Cl1B O3 106.9(5) . . ?
O(5B Cl1B O3 116.6(16) . . ?
O4 Cl1B O3 106.4(5) . . ?
Cl1B O2 Cl1A 40.7(4) . . ?
Cl1B O2 Mo 137.1(4) . . ?
Cl1A O2 Mo 134.72(12) . . ?
Cl1A O3 Cl1B 40.3(4) . . ?
Cl1A O4 Cl1B 41.2(3) . . ?
Cl1B O(5B Cl2 139.6(24) . . ?
Cl3A C Cl2 110.9(3) . . ?
Cl3A C Cl3B 39.5(6) . . ?
Cl2 C Cl3B 122.6(5) . . ?
C Cl2 O(5B 97.4(11) . . ?
Cl3B Cl3A C 78.6(7) . . ?
Cl3A Cl3B C 61.9(8) . . ?
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 O1 1.658(2) . ?
Mo N4 2.075(2) . ?
Mo N2 2.076(2) . ?
Mo N1 2.081(2) . ?
Mo N3 2.084(2) . ?
Mo O2 2.379(2) . ?
N1 CA2 1.384(3) . ?
N1 CA1 1.388(3) . ?
N2 CA4 1.383(3) . ?
N2 CA3 1.388(3) . ?
N3 CA6 1.384(3) . ?
N3 CA5 1.386(3) . ?
N4 CA7 1.381(3) . ?
N4 CA8 1.386(3) . ?
CA1 CM1 1.398(4) . ?
CA1 CB1 1.427(4) . ?
CA2 CM2 1.396(4) . ?
CA2 CB2 1.424(4) . ?
CA3 CM2 1.389(4) . ?
CA3 CB3 1.429(4) . ?
CA4 CM3 1.398(4) . ?
CA4 CB4 1.430(4) . ?
CA5 CM3 1.396(4) . ?
CA5 CB5 1.426(4) . ?
CA6 CM4 1.396(4) . ?
CA6 CB6 1.428(4) . ?
CA7 CM4 1.398(4) . ?
CA7 CB7 1.424(4) . ?
CA8 CM1 1.400(4) . ?
CA8 CB8 1.428(4) . ?
CB1 CB2 1.342(4) . ?
CB3 CB4 1.349(4) . ?
CB5 CB6 1.349(4) . ?
CB7 CB8 1.346(4) . ?
CM1 C11 1.492(3) . ?
CM2 C21 1.495(4) . ?
CM3 C31 1.495(3) . ?
CM4 C41 1.497(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.392(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.373(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.383(4) . ?
C21 C26 1.376(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.362(6) . ?
C24 C25 1.363(6) . ?
C25 C26 1.382(5) . ?
C31 C36 1.381(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.385(5) . ?
C33 C34 1.367(6) . ?
C34 C35 1.361(6) . ?
C35 C36 1.396(5) . ?
C41 C42 1.375(4) . ?
C41 C46 1.389(5) . ?
C42 C43 1.395(5) . ?
C43 C44 1.367(7) . ?
C44 C45 1.369(6) . ?
C45 C46 1.389(5) . ?
Cl1A Cl1B 1.005(9) . ?
Cl1A O4 1.413(2) . ?
Cl1A O(5A 1.419(3) . ?
Cl1A O3 1.429(2) . ?
Cl1A O2 1.472(2) . ?
Cl1B O2 1.415(9) . ?
Cl1B O(5B 1.42(3) . ?
Cl1B O4 1.442(10) . ?
Cl1B O3 1.486(8) . ?
O(5B Cl2 1.79(4) . ?
C Cl3A 1.721(6) . ?
C Cl2 1.739(6) . ?
C Cl3B 1.91(2) . ?
Cl3A Cl3B 1.24(2) . ?
