#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319213.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_4319213
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Connecting Pairs of Dimetal Units To Form Molecular Loops
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               477
_journal_paper_doi               10.1021/ic0010151
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Mo2(DAniF)2]2[O2CCH2CO2]2'
_chemical_formula_sum            'C68 H68 Cl4 Mo4 N8 O16'
_chemical_formula_weight         1778.86
_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                102.30(2)
_cell_angle_beta                 103.43(1)
_cell_angle_gamma                111.07(2)
_cell_formula_units_Z            1
_cell_length_a                   10.670(2)
_cell_length_b                   12.529(3)
_cell_length_c                   15.588(6)
_cell_measurement_temperature    213(2)
_cell_volume                     1787.6(10)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       '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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8364
_diffrn_reflns_theta_max         22.71
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          0.0710
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+22.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1636
_refine_ls_wR_factor_obs         0.1483
_reflns_number_observed          3746
_reflns_number_total             4439
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0010151_1.cif
_cod_data_source_block           cmpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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^)+(0.0298P)^2^+22.6938P] 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^)+(0.0298P)^2^+22.6938P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1787.6(9)
_cod_database_code               4319213
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
Mo1 Mo 0.95017(8) 0.84221(7) 0.15212(6) 0.0394(3) Uani 1 d . .
Mo2 Mo 0.93223(8) 1.00189(7) 0.20458(5) 0.0379(3) Uani 1 d . .
N1 N 1.0898(8) 0.8670(7) 0.2833(5) 0.043(2) Uani 1 d . .
N2 N 1.0654(8) 1.0395(7) 0.3402(5) 0.040(2) Uani 1 d . .
N3 N 0.7609(8) 0.7333(7) 0.1716(5) 0.044(2) Uani 1 d . .
N4 N 0.7438(9) 0.9090(8) 0.2288(6) 0.055(2) Uani 1 d . .
C1 C 1.1234(10) 0.9653(9) 0.3544(6) 0.044(3) Uani 1 d . .
H1A H 1.1873(10) 0.9812(9) 0.4134(6) 0.053 Uiso 1 calc R .
C2 C 0.6936(11) 0.7915(11) 0.2085(7) 0.059(3) Uani 1 d . .
H2A H 0.6103(11) 0.7483(11) 0.2199(7) 0.071 Uiso 1 calc R .
C3 C 0.7859(8) 0.8974(8) 0.0029(6) 0.034(2) Uani 1 d . .
C4 C 1.1719(9) 1.0465(8) 0.1324(6) 0.034(2) Uani 1 d . .
C5 C 0.7137(9) 0.8888(9) -0.0958(6) 0.043(2) Uani 1 d . .
H5A H 0.6595(9) 0.8038(9) -0.1353(6) 0.052 Uiso 1 calc R .
H5B H 0.6475(9) 0.9265(9) -0.0963(6) 0.052 Uiso 1 calc R .
O5 O 0.8273(6) 0.8166(5) 0.0137(4) 0.0348(14) Uani 1 d . .
O6 O 0.8085(6) 0.9865(6) 0.0700(4) 0.039(2) Uani 1 d . .
O7 O 1.1316(6) 0.9326(6) 0.1161(4) 0.0378(15) Uani 1 d . .
O8 O 1.1155(6) 1.1045(5) 0.1738(4) 0.0338(14) Uani 1 d . .
C11 C 1.1598(30) 0.7818(23) 0.3002(14) 0.052(3) Uiso 0.592(14) d PD 1
C12 C 1.1954(23) 0.7229(19) 0.2339(14) 0.063(4) Uiso 0.592(14) d PD 1
H12A H 1.1789(23) 0.7381(19) 0.1768(14) 0.075 Uiso 0.592(14) calc PR 1
C13 C 1.2553(22) 0.6406(19) 0.2427(15) 0.062(5) Uiso 0.592(14) d PD 1
H13A H 1.2757(22) 0.6014(19) 0.1930(15) 0.075 Uiso 0.592(14) calc PR 1
C14 C 1.2819(21) 0.6203(17) 0.3240(14) 0.059(4) Uiso 0.592(14) d PD 1
C15 C 1.2480(27) 0.6743(21) 0.3946(16) 0.078(5) Uiso 0.592(14) d PD 1
H15A H 1.2677(27) 0.6595(21) 0.4518(16) 0.094 Uiso 0.592(14) calc PR 1
C16 C 1.1827(28) 0.7532(22) 0.3819(15) 0.071(5) Uiso 0.592(14) d PD 1
H16A H 1.1544(28) 0.7866(22) 0.4298(15) 0.085 Uiso 0.592(14) calc PR 1
O1 O 1.3424(20) 0.5346(16) 0.3419(12) 0.095(6) Uiso 0.592(14) d PD 1
C17 C 1.3640(35) 0.4710(28) 0.2690(21) 0.128(11) Uiso 0.592(14) d PD 1
H17A H 1.4037(35) 0.4181(28) 0.2887(21) 0.192 Uiso 0.592(14) calc PR 1
H17B H 1.4299(35) 0.5267(28) 0.2479(21) 0.192 Uiso 0.592(14) calc PR 1
H17C H 1.2738(35) 0.4228(28) 0.2183(21) 0.192 Uiso 0.592(14) calc PR 1
C11' C 1.1588(43) 0.8005(34) 0.2904(20) 0.052(3) Uiso 0.408(14) d PD 2
C12' C 1.1954(33) 0.7579(28) 0.2155(18) 0.063(4) Uiso 0.408(14) d PD 2
H12B H 1.1731(33) 0.7814(28) 0.1627(18) 0.075 Uiso 0.408(14) calc PR 2
C13' C 1.2632(29) 0.6825(27) 0.2140(18) 0.062(5) Uiso 0.408(14) d PD 2
H13B H 1.2774(29) 0.6487(27) 0.1593(18) 0.075 Uiso 0.408(14) calc PR 2
C14' C 1.3081(31) 0.6588(27) 0.2918(19) 0.059(4) Uiso 0.408(14) d PD 2
C15' C 1.2720(39) 0.6898(32) 0.3685(20) 0.078(5) Uiso 0.408(14) d PD 2
H15B H 1.2890(39) 0.6597(32) 0.4182(20) 0.094 Uiso 0.408(14) calc PR 2
C16' C 1.2064(41) 0.7715(33) 0.3686(19) 0.071(5) Uiso 0.408(14) d PD 2
H16B H 1.1953(41) 0.8069(33) 0.4242(19) 0.085 Uiso 0.408(14) calc PR 2
O1' O 1.3813(21) 0.5806(18) 0.2902(13) 0.069(7) Uiso 0.408(14) d PD 2
C17' C 1.4394(50) 0.5666(41) 0.3719(25) 0.119(15) Uiso 0.408(14) d PD 2
H17D H 1.4845(50) 0.5126(41) 0.3609(25) 0.178 Uiso 0.408(14) calc PR 2
H17E H 1.3651(50) 0.5325(41) 0.3972(25) 0.178 Uiso 0.408(14) calc PR 2
H17F H 1.5102(50) 0.6447(41) 0.4159(25) 0.178 Uiso 0.408(14) calc PR 2
C31 C 0.6926(16) 0.6136(15) 0.1383(11) 0.032(5) Uiso 0.608(10) d PD 1
C32 C 0.5473(15) 0.5382(12) 0.1218(10) 0.038(4) Uiso 0.608(10) d PD 1
H32A H 0.4873(15) 0.5735(12) 0.1360(10) 0.046 Uiso 0.608(10) calc PR 1
C33 C 0.4933(15) 0.4149(12) 0.0857(10) 0.036(4) Uiso 0.608(10) d PD 1
H33A H 0.3974(15) 0.3666(12) 0.0765(10) 0.043 Uiso 0.608(10) calc PR 1
C34 C 0.5774(15) 0.3613(12) 0.0629(10) 0.032(4) Uiso 0.608(10) d PD 1
C35 C 0.7187(16) 0.4308(13) 0.0753(11) 0.042(4) Uiso 0.608(10) d PD 1
H35A H 0.7761(16) 0.3943(13) 0.0578(11) 0.050 Uiso 0.608(10) calc PR 1
C36 C 0.7741(16) 0.5560(13) 0.1143(11) 0.040(4) Uiso 0.608(10) d PD 1
H36A H 0.8708(16) 0.6031(13) 0.1247(11) 0.048 Uiso 0.608(10) calc PR 1
O3 O 0.5127(11) 0.2360(9) 0.0241(7) 0.046(3) Uiso 0.608(10) d PD 1
C37 C 0.5911(21) 0.1754(17) -0.0094(16) 0.049(5) Uiso 0.608(10) d PD 1
H37A H 0.5316(21) 0.0888(17) -0.0342(16) 0.073 Uiso 0.608(10) calc PR 1
H37B H 0.6754(21) 0.1926(17) 0.0415(16) 0.073 Uiso 0.608(10) calc PR 1
H37C H 0.6196(21) 0.2035(17) -0.0583(16) 0.073 Uiso 0.608(10) calc PR 1
C31' C 0.7201(30) 0.5879(18) 0.1410(15) 0.034(7) Uiso 0.392(10) d PD 2
C32' C 0.6916(27) 0.5257(18) 0.0466(15) 0.048(7) Uiso 0.392(10) d PD 2
H32B H 0.7068(27) 0.5690(18) 0.0047(15) 0.058 Uiso 0.392(10) calc PR 2
C33' C 0.6408(26) 0.3997(17) 0.0156(15) 0.043(6) Uiso 0.392(10) d PD 2
H33B H 0.6177(26) 0.3576(17) -0.0476(15) 0.051 Uiso 0.392(10) calc PR 2
C34' C 0.6253(25) 0.3392(15) 0.0770(13) 0.031(6) Uiso 0.392(10) d PD 2
C35' C 0.6556(26) 0.3978(17) 0.1709(14) 0.047(7) Uiso 0.392(10) d PD 2
H35B H 0.6442(26) 0.3543(17) 0.2130(14) 0.056 Uiso 0.392(10) calc PR 2
C36' C 0.7027(25) 0.5217(17) 0.2003(14) 0.044(6) Uiso 0.392(10) d PD 2
H36B H 0.7237(25) 0.5623(17) 0.2636(14) 0.053 Uiso 0.392(10) calc PR 2
O3' O 0.5841(19) 0.2144(13) 0.0528(11) 0.050(5) Uiso 0.392(10) d PD 2
C37' C 0.5483(37) 0.1510(23) -0.0449(19) 0.054(9) Uiso 0.392(10) d PD 2
H37D H 0.5213(37) 0.0656(23) -0.0544(19) 0.082 Uiso 0.392(10) calc PR 2
H37E H 0.6303(37) 0.1838(23) -0.0641(19) 0.082 Uiso 0.392(10) calc PR 2
H37F H 0.4692(37) 0.1611(23) -0.0818(19) 0.082 Uiso 0.392(10) calc PR 2
C41 C 0.6629(16) 0.9834(17) 0.2646(11) 0.020(4) Uiso 0.53(2) d PD 1
C42 C 0.6036(19) 0.9509(17) 0.3299(12) 0.038(5) Uiso 0.53(2) d PD 1
H42A H 0.6020(19) 0.8810(17) 0.3436(12) 0.046 Uiso 0.53(2) calc PR 1
C43 C 0.5454(19) 1.0191(21) 0.3770(13) 0.034(5) Uiso 0.53(2) d PD 1
H43A H 0.5142(19) 1.0027(21) 0.4264(13) 0.041 Uiso 0.53(2) calc PR 1
C44 C 0.5369(21) 1.1178(22) 0.3429(14) 0.052(6) Uiso 0.53(2) d PD 1
C45 C 0.5915(20) 1.1460(18) 0.2784(13) 0.045(5) Uiso 0.53(2) d PD 1
H45A H 0.5881(20) 1.2120(18) 0.2602(13) 0.054 Uiso 0.53(2) calc PR 1
C46 C 0.6538(18) 1.0789(16) 0.2373(13) 0.034(5) Uiso 0.53(2) d PD 1
H46A H 0.6901(18) 1.0988(16) 0.1905(13) 0.041 Uiso 0.53(2) calc PR 1
O4 O 0.4706(18) 1.1736(17) 0.3942(12) 0.066(5) Uiso 0.53(2) d PD 1
C47 C 0.4866(29) 1.2902(25) 0.3661(19) 0.085(8) Uiso 0.53(2) d PD 1
H47A H 0.4430(29) 1.3328(25) 0.3991(19) 0.127 Uiso 0.53(2) calc PR 1
H47B H 0.4396(29) 1.2667(25) 0.2994(19) 0.127 Uiso 0.53(2) calc PR 1
H47C H 0.5870(29) 1.3427(25) 0.3824(19) 0.127 Uiso 0.53(2) calc PR 1
C41' C 0.6810(20) 0.9483(19) 0.2823(13) 0.031(5) Uiso 0.47(2) d PD 2
C42' C 0.6323(24) 0.9118(20) 0.3514(15) 0.050(6) Uiso 0.47(2) d PD 2
H42B H 0.6512(24) 0.8511(20) 0.3704(15) 0.060 Uiso 0.47(2) calc PR 2
C43' C 0.5562(25) 0.9633(25) 0.3929(16) 0.061(7) Uiso 0.47(2) d PD 2
H43B H 0.5198(25) 0.9365(25) 0.4376(16) 0.073 Uiso 0.47(2) calc PR 2
C44' C 0.5353(20) 1.0619(23) 0.3635(14) 0.033(6) Uiso 0.47(2) d PD 2
C45' C 0.5933(24) 1.1012(22) 0.3045(16) 0.053(6) Uiso 0.47(2) d PD 2
H45B H 0.5855(24) 1.1683(22) 0.2904(16) 0.064 Uiso 0.47(2) calc PR 2
C46' C 0.6659(22) 1.0470(22) 0.2622(16) 0.043(6) Uiso 0.47(2) d PD 2
H46B H 0.7052(22) 1.0771(22) 0.2195(16) 0.052 Uiso 0.47(2) calc PR 2
O4' O 0.4707(18) 1.1120(17) 0.4201(12) 0.068(6) Uiso 0.47(2) d PD 2
C47' C 0.4512(30) 1.2128(27) 0.3802(20) 0.067(9) Uiso 0.47(2) d PD 2
H47D H 0.4070(30) 1.2523(27) 0.4154(20) 0.100 Uiso 0.47(2) calc PR 2
H47E H 0.3909(30) 1.1760(27) 0.3151(20) 0.100 Uiso 0.47(2) calc PR 2
H47F H 0.5437(30) 1.2721(27) 0.3856(20) 0.100 Uiso 0.47(2) calc PR 2
C21 C 1.1068(19) 1.1408(13) 0.4173(10) 0.029(3) Uiso 0.569(7) d PD 1
C22 C 1.1307(19) 1.2478(15) 0.3915(12) 0.054(4) Uiso 0.569(7) d PD 1
H22A H 1.1297(19) 1.2441(15) 0.3305(12) 0.064 Uiso 0.569(7) calc PR 1
C23 C 1.1552(21) 1.3560(16) 0.4530(13) 0.063(4) Uiso 0.569(7) d PD 1
H23A H 1.1701(21) 1.4241(16) 0.4333(13) 0.075 Uiso 0.569(7) calc PR 1
C24 C 1.1581(23) 1.3651(15) 0.5431(12) 0.059(4) Uiso 0.569(7) d PD 1
C25 C 1.1431(22) 1.2685(16) 0.5686(14) 0.064(4) Uiso 0.569(7) d PD 1
H25A H 1.1527(22) 1.2766(16) 0.6314(14) 0.077 Uiso 0.569(7) calc PR 1
C26 C 1.1127(21) 1.1491(17) 0.5064(13) 0.062(4) Uiso 0.569(7) d PD 1
H26A H 1.0982(21) 1.0821(17) 0.5274(13) 0.074 Uiso 0.569(7) calc PR 1
O2 O 1.2284(18) 1.5056(12) 0.5898(10) 0.073(4) Uiso 0.569(7) d PD 1
C27 C 1.1370(29) 1.5611(24) 0.5914(21) 0.110(9) Uiso 0.569(7) d PD 1
H27A H 1.1926(29) 1.6477(24) 0.6219(21) 0.164 Uiso 0.569(7) calc PR 1
H27B H 1.0751(29) 1.5290(24) 0.6254(21) 0.164 Uiso 0.569(7) calc PR 1
H27C H 1.0796(29) 1.5455(24) 0.5280(21) 0.164 Uiso 0.569(7) calc PR 1
C21' C 1.1042(23) 1.1672(17) 0.4041(13) 0.029(3) Uiso 0.431(7) d PD 3
C22' C 1.0020(22) 1.2085(19) 0.4110(16) 0.054(4) Uiso 0.431(7) d PD 3
H22B H 0.9052(22) 1.1582(19) 0.3764(16) 0.064 Uiso 0.431(7) calc PR 3
C23' C 1.0424(24) 1.3241(20) 0.4690(16) 0.063(4) Uiso 0.431(7) d PD 3
H23B H 0.9747(24) 1.3558(20) 0.4686(16) 0.075 Uiso 0.431(7) calc PR 3
C24' C 1.1812(25) 1.3926(20) 0.5271(15) 0.059(4) Uiso 0.431(7) d PD 3
C25' C 1.2762(24) 1.3446(20) 0.5280(17) 0.064(4) Uiso 0.431(7) d PD 3
H25B H 1.3702(24) 1.3906(20) 0.5697(17) 0.077 Uiso 0.431(7) calc PR 3
C26' C 1.2385(24) 1.2254(20) 0.4674(17) 0.062(4) Uiso 0.431(7) d PD 3
H26B H 1.3029(24) 1.1900(20) 0.4715(17) 0.074 Uiso 0.431(7) calc PR 3
O2' O 1.1663(22) 1.4779(17) 0.6025(12) 0.069(6) Uiso 0.431(7) d PD 3
C27' C 1.1795(31) 1.4890(25) 0.6895(17) 0.069(8) Uiso 0.431(7) d PD 3
H27D H 1.1612(31) 1.5567(25) 0.7166(17) 0.104 Uiso 0.431(7) calc PR 3
H27E H 1.2756(31) 1.5031(25) 0.7235(17) 0.104 Uiso 0.431(7) calc PR 3
H27F H 1.1115(31) 1.4154(25) 0.6931(17) 0.104 Uiso 0.431(7) calc PR 3
C1S C 0.9964(28) 1.2698(16) 0.0955(11) 0.153(10) Uani 1 d . .
Cl1 Cl 0.9654(4) 1.3138(4) 0.1995(2) 0.0887(11) Uani 1 d . .
Cl2 Cl 1.0149(4) 1.3755(3) 0.0365(2) 0.0852(11) Uani 1 d . .
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'
Cl Cl 0.1484 0.1585 '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
Mo2 Mo1 N1 92.1(2) . . y
Mo2 Mo1 N3 93.0(2) . . y
N1 Mo1 N3 95.4(3) . . y
Mo2 Mo1 O7 92.9(2) . . y
N1 Mo1 O7 89.0(3) . . y
N3 Mo1 O7 172.5(3) . . y
Mo2 Mo1 O5 91.4(2) . . y
N1 Mo1 O5 173.7(3) . . y
N3 Mo1 O5 89.6(2) . . y
O7 Mo1 O5 85.6(2) . . y
Mo1 Mo2 N4 92.3(3) . . y
Mo1 Mo2 N2 93.3(2) . . y
N4 Mo2 N2 94.2(3) . . y
Mo1 Mo2 O6 92.2(2) . . y
N4 Mo2 O6 89.7(3) . . y
N2 Mo2 O6 173.1(3) . . y
Mo1 Mo2 O8 91.0(2) . . y
N4 Mo2 O8 175.0(3) . . y
N2 Mo2 O8 89.4(3) . . y
O6 Mo2 O8 86.4(2) . . y
C11' N1 C1 120.8(17) . . ?
C1 N1 C11 118.4(11) . . ?
C11' N1 Mo1 120.5(15) . . ?
C1 N1 Mo1 117.8(7) . . ?
C11 N1 Mo1 123.7(10) . . ?
C1 N2 C21 115.5(9) . . ?
C1 N2 C21' 128.8(10) . . ?
C1 N2 Mo2 118.0(6) . . ?
C21 N2 Mo2 126.3(8) . . ?
C21' N2 Mo2 111.9(9) . . ?
C31 N3 C2 116.6(11) . . ?
C2 N3 C31' 128.8(13) . . ?
C31 N3 Mo1 126.3(9) . . ?
C2 N3 Mo1 116.2(7) . . ?
C31' N3 Mo1 114.9(11) . . ?
C41' N4 C2 108.5(12) . . ?
C2 N4 C41 122.8(10) . . ?
C41' N4 Mo2 130.5(10) . . ?
C2 N4 Mo2 118.8(7) . . ?
C41 N4 Mo2 118.3(8) . . ?
N2 C1 N1 118.8(9) . . ?
N4 C2 N3 119.7(9) . . ?
O6 C3 O5 122.9(8) . . ?
O6 C3 C5 119.3(9) . . ?
O5 C3 C5 117.8(8) . . ?
O8 C4 O7 122.6(8) . . ?
O8 C4 C5 119.5(8) . 2_775 ?
O7 C4 C5 117.8(8) . 2_775 ?
C4 C5 C3 108.0(7) 2_775 . ?
C3 O5 Mo1 116.9(5) . . ?
C3 O6 Mo2 116.6(6) . . ?
C4 O7 Mo1 115.9(5) . . ?
C4 O8 Mo2 117.3(5) . . ?
C12 C11 C16 114.6(15) . . ?
C12 C11 N1 122.3(15) . . ?
C16 C11 N1 123.0(14) . . ?
C11 C12 C13 125.7(18) . . ?
C14 C13 C12 117.6(17) . . ?
C13 C14 C15 120.9(17) . . ?
C13 C14 O1 123.1(16) . . ?
C15 C14 O1 115.9(18) . . ?
C14 C15 C16 119.8(19) . . ?
C11 C16 C15 121.2(16) . . ?
C17 O1 C14 116.7(18) . . ?
N1 C11' C12' 118.7(21) . . ?
N1 C11' C16' 126.3(19) . . ?
C12' C11' C16' 115.0(18) . . ?
C11' C12' C13' 123.4(22) . . ?
C14' C13' C12' 118.6(20) . . ?
C13' C14' C15' 123.1(20) . . ?
C13' C14' O1' 118.4(20) . . ?
C15' C14' O1' 117.8(22) . . ?
C14' C15' C16' 115.6(22) . . ?
C11' C16' C15' 122.8(20) . . ?
C17' O1' C14' 118.1(21) . . ?
N3 C31 C36 114.8(13) . . ?
N3 C31 C32 128.8(16) . . ?
C36 C31 C32 116.5(14) . . ?
C33 C32 C31 121.1(14) . . ?
C34 C33 C32 120.7(13) . . ?
C33 C34 C35 120.5(13) . . ?
C33 C34 O3 116.7(12) . . ?
C35 C34 O3 122.7(14) . . ?
C34 C35 C36 118.6(13) . . ?
C31 C36 C35 122.6(14) . . ?
C34 O3 C37 119.4(12) . . ?
C36' C31' C32' 117.9(19) . . ?
C36' C31' N3 123.7(17) . . ?
C32' C31' N3 118.2(17) . . ?
C33' C32' C31' 119.9(18) . . ?
C34' C33' C32' 119.6(18) . . ?
C33' C34' C35' 122.0(16) . . ?
C33' C34' O3' 123.0(16) . . ?
C35' C34' O3' 114.9(17) . . ?
C36' C35' C34' 117.9(18) . . ?
C31' C36' C35' 122.6(19) . . ?
C34' O3' C37' 115.9(16) . . ?
C42 C41 C46 119.5(15) . . ?
C42 C41 N4 115.9(16) . . ?
C46 C41 N4 124.5(12) . . ?
C41 C42 C43 122.1(19) . . ?
C42 C43 C44 114.9(16) . . ?
C45 C44 O4 130.3(23) . . ?
C45 C44 C43 121.8(17) . . ?
O4 C44 C43 107.8(18) . . ?
C44 C45 C46 120.7(20) . . ?
C41 C46 C45 120.6(17) . . ?
C44 O4 C47 105.3(17) . . ?
N4 C41' C46' 108.5(16) . . ?
N4 C41' C42' 132.9(21) . . ?
C46' C41' C42' 118.6(16) . . ?
C43' C42' C41' 121.2(21) . . ?
C42' C43' C44' 117.2(18) . . ?
C45' C44' O4' 130.1(25) . . ?
C45' C44' C43' 119.9(18) . . ?
O4' C44' C43' 109.1(19) . . ?
C44' C45' C46' 122.1(24) . . ?
C45' C46' C41' 120.5(19) . . ?
C44' O4' C47' 103.9(18) . . ?
C26 C21 N2 130.1(14) . . ?
C26 C21 C22 117.9(14) . . ?
N2 C21 C22 111.6(13) . . ?
C23 C22 C21 122.4(16) . . ?
C24 C23 C22 120.5(16) . . ?
C25 C24 C23 117.4(16) . . ?
C25 C24 O2 138.1(17) . . ?
C23 C24 O2 100.8(14) . . ?
C24 C25 C26 125.2(17) . . ?
C21 C26 C25 116.5(16) . . ?
C27 O2 C24 117.0(17) . . ?
C26' C21' C22' 121.2(17) . . ?
C26' C21' N2 115.3(16) . . ?
C22' C21' N2 122.0(16) . . ?
C21' C22' C23' 119.8(19) . . ?
C24' C23' C22' 120.1(19) . . ?
C25' C24' C23' 119.1(18) . . ?
C25' C24' O2' 131.6(20) . . ?
C23' C24' O2' 102.3(18) . . ?
C24' C25' C26' 122.4(20) . . ?
C21' C26' C25' 115.9(18) . . ?
C27' O2' C24' 133.8(20) . . ?
Cl1 C1S Cl2 113.2(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
Mo1 Mo2 2.0879(13) . y
Mo1 N1 2.117(8) . y
Mo1 N3 2.124(7) . y
Mo1 O7 2.131(6) . y
Mo1 O5 2.136(6) . y
Mo2 N4 2.098(8) . y
Mo2 N2 2.100(8) . y
Mo2 O6 2.130(6) . y
Mo2 O8 2.144(6) . y
N1 C11' 1.30(2) . ?
N1 C1 1.338(12) . ?
N1 C11 1.54(2) . ?
N2 C1 1.317(13) . ?
N2 C21 1.40(2) . ?
N2 C21' 1.54(2) . ?
N3 C31 1.33(2) . ?
N3 C2 1.330(14) . ?
N3 C31' 1.64(2) . ?
N4 C41' 1.31(2) . ?
N4 C2 1.308(14) . ?
N4 C41 1.58(2) . ?
C3 O6 1.261(10) . ?
C3 O5 1.268(11) . ?
C3 C5 1.514(13) . ?
C4 O8 1.267(10) . ?
C4 O7 1.280(10) . ?
C4 C5 1.510(12) 2_775 ?
C5 C4 1.510(12) 2_775 ?
C11 C12 1.35(2) . ?
C11 C16 1.39(2) . ?
C12 C13 1.41(2) . ?
C13 C14 1.33(3) . ?
C14 C15 1.36(2) . ?
C14 O1 1.48(2) . ?
C15 C16 1.42(2) . ?
O1 C17 1.36(3) . ?
C11' C12' 1.38(2) . ?
C11' C16' 1.38(2) . ?
C12' C13' 1.38(3) . ?
C13' C14' 1.33(3) . ?
C14' C15' 1.36(3) . ?
C14' O1' 1.46(2) . ?
C15' C16' 1.43(2) . ?
O1' C17' 1.36(3) . ?
C31 C36 1.38(2) . ?
C31 C32 1.42(2) . ?
C32 C33 1.37(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.39(2) . ?
C34 O3 1.39(2) . ?
C35 C36 1.39(2) . ?
O3 C37 1.43(2) . ?
C31' C36' 1.37(3) . ?
C31' C32' 1.41(3) . ?
C32' C33' 1.40(2) . ?
C33' C34' 1.34(2) . ?
C34' C35' 1.39(2) . ?
C34' O3' 1.40(2) . ?
C35' C36' 1.38(2) . ?
O3' C37' 1.45(2) . ?
C41 C42 1.38(2) . ?
C41 C46 1.38(3) . ?
C42 C43 1.41(2) . ?
C43 C44 1.47(3) . ?
C44 C45 1.32(3) . ?
C44 O4 1.42(2) . ?
C45 C46 1.39(2) . ?
O4 C47 1.58(3) . ?
C41' C46' 1.39(3) . ?
C41' C42' 1.39(2) . ?
C42' C43' 1.39(2) . ?
C43' C44' 1.48(3) . ?
C44' C45' 1.31(3) . ?
C44' O4' 1.42(2) . ?
C45' C46' 1.39(2) . ?
O4' C47' 1.58(3) . ?
C21 C26 1.35(2) . ?
C21 C22 1.43(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.32(2) . ?
C24 O2 1.56(2) . ?
C25 C26 1.47(2) . ?
O2 C27 1.39(3) . ?
C21' C26' 1.36(2) . ?
C21' C22' 1.38(2) . ?
C22' C23' 1.38(2) . ?
C23' C24' 1.37(3) . ?
C24' C25' 1.35(3) . ?
C24' O2' 1.49(2) . ?
C25' C26' 1.44(3) . ?
O2' C27' 1.30(3) . ?
C1S Cl1 1.744(12) . ?
C1S Cl2 1.747(14) . ?
