#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317789.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_4317789
loop_
_publ_author_name
'Federico Roncaroli'
'Luis M. Baraldo'
'Leonardo D. Slep'
'José A. Olabe'
_publ_section_title
;
 Metallonitrosyl Fragment as Electron Acceptor: Intramolecular Charge
 Transfer, Long Range Electronic Coupling, and Electrophilic Reactivity in
 the trans-[NCRu(py)4(CN)Ru(py)4NO]3+ Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1930
_journal_page_last               1939
_journal_paper_doi               10.1021/ic0109896
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C23 H36 Cl2 Mo2 N2 O4 P2'
_chemical_formula_weight         729.26
_chemical_name_common            compound6
_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                102.186(7)
_cell_angle_beta                 105.421(6)
_cell_angle_gamma                103.016(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8355(11)
_cell_length_b                   10.9407(10)
_cell_length_c                   16.0685(15)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      4.52
_cell_volume                     1555.0(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_method       'ω scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6456
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       palte
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+2.0448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_obs         0.0862
_reflns_number_observed          4001
_reflns_number_total             5420
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0109896t_6.cif
_cod_data_source_block           6
_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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.0448P] 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^)+(0.0369P)^2^+2.0448P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317789
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 0.62570(5) 0.85747(4) 0.27830(3) 0.03203(13) Uani 1 d . .
Mo2 Mo 0.59765(5) 0.67681(4) 0.31045(3) 0.03481(14) Uani 1 d . .
P1 P 0.6007(2) 0.7833(2) 0.11485(9) 0.0481(4) Uani 1 d . .
P2 P 0.8649(2) 0.68072(14) 0.37154(10) 0.0453(4) Uani 1 d . .
Cl1 Cl 0.8824(2) 0.97399(14) 0.30090(10) 0.0535(4) Uani 1 d . .
Cl2 Cl 0.5708(2) 0.48526(13) 0.19027(10) 0.0559(4) Uani 1 d . .
O1 O 0.5613(5) 1.0687(4) 0.2663(3) 0.0631(12) Uani 1 d . .
O2 O 0.0969(5) 0.4790(5) 0.1476(3) 0.0835(15) Uani 1 d . .
O3 O 0.6541(4) 0.9584(3) 0.4157(2) 0.0434(9) Uani 1 d . .
O4 O 0.6226(4) 0.7673(4) 0.4448(2) 0.0454(9) Uani 1 d . .
N1 N 0.3936(4) 0.8294(4) 0.2355(3) 0.0374(10) Uani 1 d . .
N2 N 0.3642(5) 0.6352(4) 0.2716(3) 0.0458(11) Uani 1 d . .
C1 C 0.3063(7) 0.7212(5) 0.2415(4) 0.0458(14) Uani 1 d . .
C2 C 0.6484(6) 0.8906(6) 0.4698(4) 0.0463(13) Uani 1 d . .
C3 C 0.6735(11) 0.9552(9) 0.5667(4) 0.064(2) Uani 1 d . .
C4 C 0.4227(11) 0.6723(15) 0.0413(6) 0.090(3) Uani 1 d . .
C5 C 0.7330(10) 0.7116(9) 0.0808(5) 0.065(2) Uani 1 d . .
C6 C 0.6208(16) 0.9262(11) 0.0712(7) 0.091(3) Uani 1 d . .
C7 C 0.9817(10) 0.8070(8) 0.4732(6) 0.073(2) Uani 1 d . .
C8 C 0.9764(9) 0.6819(9) 0.2977(6) 0.068(2) Uani 1 d . .
C9 C 0.8739(10) 0.5319(8) 0.4031(6) 0.079(2) Uani 1 d . .
C11 C 0.3275(6) 0.9171(5) 0.1983(3) 0.0392(12) Uani 1 d . .
C12 C 0.1842(7) 0.8835(7) 0.1445(5) 0.062(2) Uani 1 d . .
C13 C 0.1259(9) 0.9725(9) 0.1091(5) 0.079(2) Uani 1 d . .
C14 C 0.2136(10) 1.0980(9) 0.1291(5) 0.077(2) Uani 1 d . .
C15 C 0.3589(9) 1.1340(7) 0.1816(5) 0.063(2) Uani 1 d . .
C16 C 0.4172(7) 1.0441(5) 0.2162(4) 0.0464(14) Uani 1 d . .
C17 C 0.6575(12) 1.2000(8) 0.2980(8) 0.103(4) Uani 1 d . .
C21 C 0.2755(7) 0.5203(6) 0.2828(5) 0.063(2) Uani 1 d . .
C22 C 0.3407(9) 0.4857(7) 0.3620(5) 0.078(2) Uani 1 d . .
H22 H 0.4341(9) 0.5346(7) 0.4022(5) 0.094 Uiso 1 calc R .
C23 C 0.2580(13) 0.3761(9) 0.3759(7) 0.116(3) Uani 1 d . .
H23 H 0.2913(13) 0.3538(9) 0.4288(7) 0.139 Uiso 1 calc R .
C24 C 0.1248(10) 0.2997(8) 0.3099(7) 0.098(3) Uani 1 d . .
H24 H 0.0750(10) 0.2237(8) 0.3195(7) 0.118 Uiso 1 calc R .
C25 C 0.0630(10) 0.3260(8) 0.2350(7) 0.088(2) Uani 1 d . .
H25 H -0.0273(10) 0.2726(8) 0.1933(7) 0.105 Uiso 1 calc R .
C26 C 0.1463(9) 0.4450(7) 0.2223(5) 0.074(2) Uani 1 d . .
C27 C -0.0389(14) 0.3995(12) 0.0838(8) 0.193(7) Uani 1 d . .
H27A H -0.0615(14) 0.4347(12) 0.0336(8) 0.289 Uiso 1 calc R .
H27B H -0.1151(14) 0.3970(12) 0.1110(8) 0.289 Uiso 1 calc R .
H27C H -0.0333(14) 0.3124(12) 0.0632(8) 0.289 Uiso 1 calc R .
H1 H 0.2056(65) 0.7160(53) 0.2300(36) 0.053(16) Uiso 1 d . .
H3A H 0.7655(72) 0.9682(60) 0.5968(41) 0.055(21) Uiso 1 d . .
H3B H 0.6497(71) 1.0250(69) 0.5756(43) 0.067(23) Uiso 1 d . .
H3C H 0.6184(99) 0.9025(85) 0.5921(59) 0.124(36) Uiso 1 d . .
H4A H 0.4208(89) 0.6498(81) -0.0183(61) 0.107(28) Uiso 1 d . .
H4B H 0.4061(154) 0.6129(122) 0.0544(86) 0.181(77) Uiso 1 d . .
H4C H 0.3561(108) 0.7200(89) 0.0384(59) 0.121(37) Uiso 1 d . .
H5A H 0.7240(80) 0.6963(70) 0.0125(52) 0.100(25) Uiso 1 d . .
H5B H 0.7169(70) 0.6344(64) 0.0953(40) 0.062(19) Uiso 1 d . .
H5C H 0.8192(86) 0.7675(74) 0.1128(49) 0.086(28) Uiso 1 d . .
H6A H 0.5966(78) 0.8888(66) 0.0015(51) 0.091(23) Uiso 1 d . .
H6B H 0.7085(109) 0.9622(104) 0.0982(67) 0.132(49) Uiso 1 d . .
H6C H 0.5306(86) 0.9634(75) 0.0667(48) 0.095(26) Uiso 1 d . .
H7A H 0.9960(94) 0.8922(83) 0.4526(56) 0.124(32) Uiso 1 d . .
H7B H 1.0723(80) 0.7953(63) 0.4832(43) 0.068(22) Uiso 1 d . .
H7C H 0.9510(95) 0.8129(83) 0.5209(58) 0.113(35) Uiso 1 d . .
H8A H 0.9780(87) 0.7533(79) 0.2737(52) 0.103(29) Uiso 1 d . .
H8B H 0.9267(77) 0.5971(70) 0.2521(47) 0.078(23) Uiso 1 d . .
H8C H 1.0671(86) 0.6677(70) 0.3327(49) 0.095(25) Uiso 1 d . .
H9A H 0.9767(84) 0.5346(68) 0.4347(47) 0.085(23) Uiso 1 d . .
H9B H 0.8221(87) 0.5234(75) 0.4463(51) 0.097(29) Uiso 1 d . .
H9C H 0.8219(102) 0.4669(85) 0.3594(59) 0.116 Uiso 1 d . .
H12 H 0.1181(73) 0.7943(64) 0.1260(43) 0.075(21) Uiso 1 d . .
H13 H 0.0205(89) 0.9400(74) 0.0745(51) 0.104(27) Uiso 1 d . .
H14 H 0.1783(89) 1.1603(78) 0.1009(52) 0.111(28) Uiso 1 d . .
H15 H 0.4266(59) 1.2151(53) 0.1955(34) 0.043(15) Uiso 1 d . .
H17A H 0.6132(105) 1.2625(101) 0.3357(64) 0.141(40) Uiso 1 d . .
H17B H 0.7385(101) 1.1931(81) 0.3351(58) 0.111(33) Uiso 1 d . .
H17C H 0.6592(103) 1.2236(88) 0.2363(61) 0.133 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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 91.84(11) . . ?
Mo2 Mo1 O3 90.01(9) . . ?
N1 Mo1 O3 92.67(15) . . ?
Mo2 Mo1 Cl1 114.21(4) . . ?
N1 Mo1 Cl1 153.84(12) . . ?
O3 Mo1 Cl1 89.80(10) . . ?
Mo2 Mo1 P1 100.95(4) . . ?
N1 Mo1 P1 87.24(11) . . ?
O3 Mo1 P1 169.03(10) . . ?
Cl1 Mo1 P1 85.53(5) . . ?
O4 Mo2 Mo1 92.29(10) . . ?
O4 Mo2 N2 91.6(2) . . ?
Mo1 Mo2 N2 92.79(12) . . ?
O4 Mo2 Cl2 151.34(11) . . ?
Mo1 Mo2 Cl2 116.17(4) . . ?
N2 Mo2 Cl2 90.34(13) . . ?
O4 Mo2 P2 85.46(11) . . ?
Mo1 Mo2 P2 100.55(4) . . ?
N2 Mo2 P2 166.45(12) . . ?
Cl2 Mo2 P2 85.98(5) . . ?
C5 P1 C4 104.4(5) . . ?
C5 P1 C6 101.7(4) . . ?
C4 P1 C6 103.9(7) . . ?
C5 P1 Mo1 120.4(3) . . ?
C4 P1 Mo1 115.6(4) . . ?
C6 P1 Mo1 108.9(3) . . ?
C7 P2 C8 103.8(5) . . ?
C7 P2 C9 102.5(4) . . ?
C8 P2 C9 101.4(5) . . ?
C7 P2 Mo2 117.6(3) . . ?
C8 P2 Mo2 119.2(3) . . ?
C9 P2 Mo2 110.0(3) . . ?
C16 O1 C17 119.3(6) . . ?
C26 O2 C27 117.9(8) . . ?
C2 O3 Mo1 117.5(3) . . ?
C2 O4 Mo2 118.4(3) . . ?
C1 N1 C11 118.8(5) . . ?
C1 N1 Mo1 117.7(4) . . ?
C11 N1 Mo1 123.5(3) . . ?
C1 N2 C21 122.0(5) . . ?
C1 N2 Mo2 117.6(4) . . ?
C21 N2 Mo2 120.3(4) . . ?
N2 C1 N1 120.0(5) . . ?
O3 C2 O4 121.8(5) . . ?
O3 C2 C3 120.1(6) . . ?
O4 C2 C3 118.0(6) . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 N1 124.2(5) . . ?
C16 C11 N1 117.3(5) . . ?
C11 C12 C13 121.8(7) . . ?
C14 C13 C12 119.4(7) . . ?
C13 C14 C15 120.2(7) . . ?
C14 C15 C16 120.2(7) . . ?
O1 C16 C15 124.8(6) . . ?
O1 C16 C11 115.3(5) . . ?
C15 C16 C11 119.9(6) . . ?
C26 C21 C22 121.3(6) . . ?
C26 C21 N2 123.6(7) . . ?
C22 C21 N2 115.0(6) . . ?
C23 C22 C21 116.9(8) . . ?
C22 C23 C24 119.3(9) . . ?
C25 C24 C23 125.4(9) . . ?
C24 C25 C26 115.3(8) . . ?
C21 C26 O2 117.9(7) . . ?
C21 C26 C25 121.5(8) . . ?
O2 C26 C25 120.5(7) . . ?
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 2.1239(6) . ?
Mo1 N1 2.131(4) . ?
Mo1 O3 2.163(3) . ?
Mo1 Cl1 2.4490(14) . ?
Mo1 P1 2.5067(15) . ?
Mo2 O4 2.099(3) . ?
Mo2 N2 2.125(5) . ?
Mo2 Cl2 2.4417(14) . ?
Mo2 P2 2.537(2) . ?
P1 C5 1.808(7) . ?
P1 C4 1.809(10) . ?
P1 C6 1.837(9) . ?
P2 C7 1.797(7) . ?
P2 C8 1.817(7) . ?
P2 C9 1.818(8) . ?
O1 C16 1.363(7) . ?
O1 C17 1.428(8) . ?
O2 C26 1.333(8) . ?
O2 C27 1.401(10) . ?
O3 C2 1.260(6) . ?
O4 C2 1.268(6) . ?
N1 C1 1.335(6) . ?
N1 C11 1.420(6) . ?
N2 C1 1.316(7) . ?
N2 C21 1.435(7) . ?
C2 C3 1.496(8) . ?
C11 C12 1.362(8) . ?
C11 C16 1.391(7) . ?
C12 C13 1.383(10) . ?
C13 C14 1.365(11) . ?
C14 C15 1.369(10) . ?
C15 C16 1.386(8) . ?
C21 C26 1.331(9) . ?
C21 C22 1.432(9) . ?
C22 C23 1.386(10) . ?
C23 C24 1.390(13) . ?
C24 C25 1.318(11) . ?
C25 C26 1.459(10) . ?
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
N1 Mo1 Mo2 O4 -92.30(15) . . . . ?
O3 Mo1 Mo2 O4 0.37(14) . . . . ?
Cl1 Mo1 Mo2 O4 90.15(11) . . . . ?
P1 Mo1 Mo2 O4 -179.85(11) . . . . ?
N1 Mo1 Mo2 N2 -0.6(2) . . . . ?
O3 Mo1 Mo2 N2 92.1(2) . . . . ?
Cl1 Mo1 Mo2 N2 -178.10(13) . . . . ?
P1 Mo1 Mo2 N2 -88.10(13) . . . . ?
N1 Mo1 Mo2 Cl2 91.20(12) . . . . ?
O3 Mo1 Mo2 Cl2 -176.13(11) . . . . ?
Cl1 Mo1 Mo2 Cl2 -86.35(6) . . . . ?
P1 Mo1 Mo2 Cl2 3.65(6) . . . . ?
N1 Mo1 Mo2 P2 -178.11(11) . . . . ?
O3 Mo1 Mo2 P2 -85.44(10) . . . . ?
Cl1 Mo1 Mo2 P2 4.34(6) . . . . ?
P1 Mo1 Mo2 P2 94.34(5) . . . . ?
Mo2 Mo1 P1 C5 -63.6(3) . . . . ?
N1 Mo1 P1 C5 -154.9(4) . . . . ?
O3 Mo1 P1 C5 115.3(6) . . . . ?
Cl1 Mo1 P1 C5 50.3(3) . . . . ?
Mo2 Mo1 P1 C4 63.3(6) . . . . ?
N1 Mo1 P1 C4 -28.0(6) . . . . ?
O3 Mo1 P1 C4 -117.8(8) . . . . ?
Cl1 Mo1 P1 C4 177.1(6) . . . . ?
Mo2 Mo1 P1 C6 179.8(5) . . . . ?
N1 Mo1 P1 C6 88.5(5) . . . . ?
O3 Mo1 P1 C6 -1.3(7) . . . . ?
Cl1 Mo1 P1 C6 -66.4(5) . . . . ?
O4 Mo2 P2 C7 -27.1(4) . . . . ?
Mo1 Mo2 P2 C7 64.4(4) . . . . ?
N2 Mo2 P2 C7 -105.1(7) . . . . ?
Cl2 Mo2 P2 C7 -179.7(4) . . . . ?
O4 Mo2 P2 C8 -153.9(4) . . . . ?
Mo1 Mo2 P2 C8 -62.5(3) . . . . ?
N2 Mo2 P2 C8 128.0(6) . . . . ?
Cl2 Mo2 P2 C8 53.4(3) . . . . ?
O4 Mo2 P2 C9 89.6(4) . . . . ?
Mo1 Mo2 P2 C9 -178.9(4) . . . . ?
N2 Mo2 P2 C9 11.6(7) . . . . ?
Cl2 Mo2 P2 C9 -63.0(4) . . . . ?
Mo2 Mo1 O3 C2 0.7(4) . . . . ?
N1 Mo1 O3 C2 92.5(4) . . . . ?
Cl1 Mo1 O3 C2 -113.5(4) . . . . ?
P1 Mo1 O3 C2 -178.2(4) . . . . ?
Mo1 Mo2 O4 C2 -1.6(4) . . . . ?
N2 Mo2 O4 C2 -94.4(4) . . . . ?
Cl2 Mo2 O4 C2 171.9(3) . . . . ?
P2 Mo2 O4 C2 98.8(4) . . . . ?
Mo2 Mo1 N1 C1 1.0(4) . . . . ?
O3 Mo1 N1 C1 -89.0(4) . . . . ?
Cl1 Mo1 N1 C1 176.0(3) . . . . ?
P1 Mo1 N1 C1 101.9(4) . . . . ?
Mo2 Mo1 N1 C11 -176.7(4) . . . . ?
O3 Mo1 N1 C11 93.2(4) . . . . ?
Cl1 Mo1 N1 C11 -1.7(5) . . . . ?
P1 Mo1 N1 C11 -75.8(4) . . . . ?
O4 Mo2 N2 C1 92.6(4) . . . . ?
Mo1 Mo2 N2 C1 0.3(4) . . . . ?
Cl2 Mo2 N2 C1 -116.0(4) . . . . ?
P2 Mo2 N2 C1 170.0(4) . . . . ?
O4 Mo2 N2 C21 -84.2(4) . . . . ?
Mo1 Mo2 N2 C21 -176.6(4) . . . . ?
Cl2 Mo2 N2 C21 67.2(4) . . . . ?
P2 Mo2 N2 C21 -6.9(9) . . . . ?
C21 N2 C1 N1 177.3(5) . . . . ?
Mo2 N2 C1 N1 0.5(7) . . . . ?
C11 N1 C1 N2 176.7(5) . . . . ?
Mo1 N1 C1 N2 -1.1(7) . . . . ?
Mo1 O3 C2 O4 -2.1(7) . . . . ?
Mo1 O3 C2 C3 177.5(5) . . . . ?
Mo2 O4 C2 O3 2.5(7) . . . . ?
Mo2 O4 C2 C3 -177.1(5) . . . . ?
C1 N1 C11 C12 -20.3(8) . . . . ?
Mo1 N1 C11 C12 157.4(5) . . . . ?
C1 N1 C11 C16 161.8(5) . . . . ?
Mo1 N1 C11 C16 -20.5(6) . . . . ?
C16 C11 C12 C13 -1.2(10) . . . . ?
N1 C11 C12 C13 -179.2(6) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C12 C13 C14 C15 1.9(12) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
C17 O1 C16 C15 9.8(10) . . . . ?
C17 O1 C16 C11 -172.0(8) . . . . ?
C14 C15 C16 O1 177.5(6) . . . . ?
C14 C15 C16 C11 -0.7(9) . . . . ?
C12 C11 C16 O1 -176.4(5) . . . . ?
N1 C11 C16 O1 1.6(7) . . . . ?
C12 C11 C16 C15 1.9(8) . . . . ?
N1 C11 C16 C15 180.0(5) . . . . ?
C1 N2 C21 C26 43.8(9) . . . . ?
Mo2 N2 C21 C26 -139.4(6) . . . . ?
C1 N2 C21 C22 -140.4(6) . . . . ?
Mo2 N2 C21 C22 36.3(7) . . . . ?
C26 C21 C22 C23 -4.8(11) . . . . ?
N2 C21 C22 C23 179.3(7) . . . . ?
C21 C22 C23 C24 5.7(14) . . . . ?
C22 C23 C24 C25 -4.1(16) . . . . ?
C23 C24 C25 C26 1.1(14) . . . . ?
C22 C21 C26 O2 -175.9(6) . . . . ?
N2 C21 C26 O2 -0.4(10) . . . . ?
C22 C21 C26 C25 2.0(11) . . . . ?
N2 C21 C26 C25 177.5(6) . . . . ?
C27 O2 C26 C21 179.9(9) . . . . ?
C27 O2 C26 C25 2.0(12) . . . . ?
C24 C25 C26 C21 0.0(12) . . . . ?
C24 C25 C26 O2 177.8(8) . . . . ?
