#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007003.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_7007003
loop_
_publ_author_name
'Prabusankar, Ganesan'
'Palanisami, Nallasamy'
'Murugavel, Ramaswamy'
'Butcher, Ray J.'
_publ_section_title
;
 Sterically encumbered acyclic diphosphazanes: synthesis, conformations
 and coordination behavior.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2140
_journal_page_last               2146
_journal_paper_doi               10.1039/b516316a
_journal_year                    2006
_chemical_formula_sum            'C38 H41 Mo N O8 P2'
_chemical_formula_weight         797.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4493(8)
_cell_length_b                   14.5027(10)
_cell_length_c                   21.6089(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3815.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30043
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.928081
_exptl_absorpt_correction_T_min  0.714639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+3.3953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                7790
_reflns_number_total             9679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516316a.txt
_cod_data_source_block           gp299m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007003
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'
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
Mo Mo 0.24841(2) 0.353698(16) 0.354834(11) 0.03654(7) Uani 1 1 d . . .
P1 P 0.36245(6) 0.21290(5) 0.38116(3) 0.03219(14) Uani 1 1 d . . .
P2 P 0.14505(5) 0.20961(5) 0.36348(3) 0.03196(14) Uani 1 1 d . . .
O1 O 0.4316(2) 0.50224(19) 0.35318(15) 0.0835(9) Uani 1 1 d . . .
O2 O 0.0516(2) 0.4933(2) 0.31858(15) 0.0819(9) Uani 1 1 d . . .
O3 O 0.2335(2) 0.34527(18) 0.20686(11) 0.0653(7) Uani 1 1 d . . .
O4 O 0.2608(2) 0.4292(2) 0.49431(13) 0.0807(8) Uani 1 1 d . . .
O11 O 0.43447(15) 0.16934(13) 0.33383(9) 0.0385(4) Uani 1 1 d . . .
O12 O 0.43970(15) 0.17908(14) 0.44751(9) 0.0414(4) Uani 1 1 d . . .
O21 O 0.07201(15) 0.14509(14) 0.30924(9) 0.0417(4) Uani 1 1 d . . .
O22 O 0.07378(15) 0.19232(13) 0.41711(8) 0.0367(4) Uani 1 1 d . . .
N N 0.25649(17) 0.14081(14) 0.38224(10) 0.0335(4) Uani 1 1 d . . .
C1 C 0.3639(3) 0.4492(2) 0.35362(15) 0.0519(8) Uani 1 1 d . . .
C2 C 0.1243(3) 0.4442(2) 0.33196(16) 0.0536(8) Uani 1 1 d . . .
C3 C 0.2408(3) 0.3421(2) 0.26023(15) 0.0454(7) Uani 1 1 d . . .
C4 C 0.2551(3) 0.3954(2) 0.44639(15) 0.0522(8) Uani 1 1 d . . .
C11 C 0.2584(2) 0.04446(18) 0.40483(13) 0.0398(6) Uani 1 1 d . . .
H11J H 0.1926 0.0336 0.4211 0.048 Uiso 1 1 calc R . .
H11K H 0.3209 0.0370 0.4397 0.048 Uiso 1 1 calc R . .
C12 C 0.2650(3) -0.0280(2) 0.35556(18) 0.0617(9) Uani 1 1 d . . .
H12J H 0.2660 -0.0881 0.3743 0.093 Uiso 1 1 calc R . .
H12K H 0.3309 -0.0192 0.3398 0.093 Uiso 1 1 calc R . .
H12L H 0.2023 -0.0228 0.3213 0.093 Uiso 1 1 calc R . .
C111 C 0.4481(2) 0.21074(19) 0.27675(12) 0.0373(6) Uani 1 1 d . . .
C112 C 0.3934(3) 0.1707(2) 0.22027(14) 0.0457(7) Uani 1 1 d . . .
C113 C 0.3173(3) 0.0904(3) 0.21896(17) 0.0669(10) Uani 1 1 d . . .
H11A H 0.2860 0.0744 0.1759 0.100 Uiso 1 1 calc R . .
H11B H 0.2597 0.1067 0.2403 0.100 Uiso 1 1 calc R . .
H11C H 0.3575 0.0388 0.2399 0.100 Uiso 1 1 calc R . .
C114 C 0.4140(3) 0.2077(3) 0.16445(15) 0.0577(9) Uani 1 1 d . . .
H11D H 0.3812 0.1812 0.1259 0.069 Uiso 1 1 calc R . .
C115 C 0.4817(3) 0.2822(3) 0.16510(17) 0.0665(10) Uani 1 1 d . . .
H11E H 0.4915 0.3076 0.1272 0.080 Uiso 1 1 calc R . .
C116 C 0.5352(3) 0.3195(3) 0.22166(17) 0.0590(9) Uani 1 1 d . . .
H11F H 0.5811 0.3700 0.2215 0.071 Uiso 1 1 calc R . .
C117 C 0.5218(2) 0.2830(2) 0.27940(15) 0.0473(7) Uani 1 1 d . . .
C118 C 0.5907(3) 0.3172(3) 0.34056(16) 0.0593(9) Uani 1 1 d . . .
H11G H 0.5440 0.3318 0.3694 0.089 Uiso 1 1 calc R . .
H11H H 0.6300 0.3714 0.3327 0.089 Uiso 1 1 calc R . .
H11I H 0.6420 0.2702 0.3587 0.089 Uiso 1 1 calc R . .
C121 C 0.5549(2) 0.1855(2) 0.46624(13) 0.0435(7) Uani 1 1 d . . .
C122 C 0.6185(3) 0.1117(2) 0.45432(15) 0.0502(7) Uani 1 1 d . . .
C123 C 0.5707(3) 0.0247(2) 0.42187(18) 0.0623(9) Uani 1 1 d . . .
H12A H 0.6275 -0.0209 0.4247 0.093 Uiso 1 1 calc R . .
H12B H 0.5399 0.0375 0.3782 0.093 Uiso 1 1 calc R . .
H12C H 0.5143 0.0019 0.4421 0.093 Uiso 1 1 calc R . .
C124 C 0.7324(3) 0.1194(3) 0.47496(18) 0.0640(10) Uani 1 1 d . . .
H12D H 0.7776 0.0722 0.4664 0.077 Uiso 1 1 calc R . .
C125 C 0.7783(3) 0.1958(3) 0.5077(2) 0.0739(12) Uani 1 1 d . . .
H12E H 0.8542 0.1998 0.5211 0.089 Uiso 1 1 calc R . .
C126 C 0.7129(3) 0.2663(3) 0.52078(18) 0.0688(11) Uani 1 1 d . . .
H12F H 0.7452 0.3171 0.5437 0.083 Uiso 1 1 calc R . .
C127 C 0.5992(3) 0.2632(3) 0.50036(15) 0.0549(8) Uani 1 1 d . . .
C128 C 0.5286(4) 0.3412(3) 0.51391(19) 0.0738(11) Uani 1 1 d . . .
H12G H 0.5672 0.3755 0.5497 0.111 Uiso 1 1 calc R . .
H12H H 0.4618 0.3171 0.5230 0.111 Uiso 1 1 calc R . .
H12I H 0.5115 0.3810 0.4777 0.111 Uiso 1 1 calc R . .
C211 C -0.0439(2) 0.1450(2) 0.29122(14) 0.0443(7) Uani 1 1 d . . .
C212 C -0.0933(3) 0.2029(2) 0.24236(15) 0.0530(8) Uani 1 1 d . . .
C213 C -0.0279(3) 0.2666(3) 0.21004(18) 0.0745(11) Uani 1 1 d . . .
H21A H 0.0380 0.2362 0.2048 0.112 Uiso 1 1 calc R . .
H21B H -0.0092 0.3210 0.2353 0.112 Uiso 1 1 calc R . .
H21C H -0.0707 0.2836 0.1693 0.112 Uiso 1 1 calc R . .
C214 C -0.2070(3) 0.1985(3) 0.22367(19) 0.0674(10) Uani 1 1 d . . .
H21D H -0.2427 0.2368 0.1913 0.081 Uiso 1 1 calc R . .
C215 C -0.2676(3) 0.1393(3) 0.2518(2) 0.0745(12) Uani 1 1 d . . .
H21E H -0.3437 0.1386 0.2390 0.089 Uiso 1 1 calc R . .
C216 C -0.2165(3) 0.0810(3) 0.2986(2) 0.0685(11) Uani 1 1 d . . .
H21F H -0.2585 0.0406 0.3171 0.082 Uiso 1 1 calc R . .
C217 C -0.1018(3) 0.0812(2) 0.31929(16) 0.0529(8) Uani 1 1 d . . .
C218 C -0.0471(3) 0.0124(3) 0.36750(19) 0.0675(10) Uani 1 1 d . . .
H21G H -0.0989 -0.0346 0.3726 0.101 Uiso 1 1 calc R . .
H21H H -0.0211 0.0429 0.4072 0.101 Uiso 1 1 calc R . .
H21I H 0.0138 -0.0153 0.3535 0.101 Uiso 1 1 calc R . .
C221 C 0.0615(2) 0.25603(19) 0.46454(13) 0.0384(6) Uani 1 1 d . . .
C222 C -0.0189(2) 0.3232(2) 0.45044(15) 0.0456(7) Uani 1 1 d . . .
C223 C -0.0938(3) 0.3307(3) 0.38642(18) 0.0615(9) Uani 1 1 d . . .
H22A H -0.0506 0.3363 0.3546 0.092 Uiso 1 1 calc R . .
H22B H -0.1398 0.3840 0.3853 0.092 Uiso 1 1 calc R . .
H22C H -0.1387 0.2765 0.3784 0.092 Uiso 1 1 calc R . .
C224 C -0.0309(3) 0.3808(2) 0.50054(19) 0.0593(9) Uani 1 1 d . . .
H22D H -0.0829 0.4277 0.4931 0.071 Uiso 1 1 calc R . .
C225 C 0.0319(3) 0.3699(3) 0.56015(18) 0.0664(10) Uani 1 1 d . . .
H22E H 0.0224 0.4096 0.5924 0.080 Uiso 1 1 calc R . .
C226 C 0.1088(3) 0.3008(3) 0.57269(16) 0.0602(9) Uani 1 1 d . . .
H22F H 0.1497 0.2932 0.6136 0.072 Uiso 1 1 calc R . .
C227 C 0.1262(3) 0.2420(2) 0.52501(13) 0.0449(7) Uani 1 1 d . . .
C228 C 0.2101(3) 0.1671(2) 0.53827(15) 0.0565(8) Uani 1 1 d . . .
H22G H 0.2386 0.1631 0.5830 0.085 Uiso 1 1 calc R . .
H22H H 0.2689 0.1805 0.5172 0.085 Uiso 1 1 calc R . .
H22I H 0.1767 0.1094 0.5231 0.085 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
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
C1 Mo C2 93.61(14) . . ?
C1 Mo C3 85.79(13) . . ?
C2 Mo C3 86.27(12) . . ?
C1 Mo C4 85.67(13) . . ?
C2 Mo C4 85.33(14) . . ?
C3 Mo C4 167.62(12) . . ?
C1 Mo P2 165.78(10) . . ?
C2 Mo P2 100.62(10) . . ?
C3 Mo P2 95.17(9) . . ?
C4 Mo P2 95.31(9) . . ?
C1 Mo P1 101.18(10) . . ?
C2 Mo P1 165.18(10) . . ?
C3 Mo P1 93.81(8) . . ?
C4 Mo P1 96.64(10) . . ?
P2 Mo P1 64.60(2) . . ?
O11 P1 O12 97.79(10) . . ?
O11 P1 N 107.72(11) . . ?
O12 P1 N 96.93(10) . . ?
O11 P1 Mo 122.71(7) . . ?
O12 P1 Mo 130.84(8) . . ?
N P1 Mo 95.83(8) . . ?
O11 P1 P2 125.72(8) . . ?
O12 P1 P2 121.24(7) . . ?
N P1 P2 38.19(7) . . ?
Mo P1 P2 57.65(2) . . ?
O22 P2 O21 96.86(10) . . ?
O22 P2 N 106.41(10) . . ?
O21 P2 N 98.09(11) . . ?
O22 P2 Mo 123.68(7) . . ?
O21 P2 Mo 130.74(8) . . ?
N P2 Mo 95.90(8) . . ?
O22 P2 P1 126.50(8) . . ?
O21 P2 P1 121.01(8) . . ?
N P2 P1 38.16(7) . . ?
Mo P2 P1 57.75(2) . . ?
C111 O11 P1 124.58(16) . . ?
C121 O12 P1 127.73(17) . . ?
C211 O21 P2 125.81(17) . . ?
C221 O22 P2 125.22(16) . . ?
C11 N P1 129.17(18) . . ?
C11 N P2 126.41(18) . . ?
P1 N P2 103.65(11) . . ?
O1 C1 Mo 178.5(3) . . ?
O2 C2 Mo 177.9(3) . . ?
O3 C3 Mo 172.7(3) . . ?
O4 C4 Mo 171.4(3) . . ?
N C11 C12 115.1(2) . . ?
N C11 H11J 108.5 . . ?
C12 C11 H11J 108.5 . . ?
N C11 H11K 108.5 . . ?
C12 C11 H11K 108.5 . . ?
H11J C11 H11K 107.5 . . ?
C11 C12 H12J 109.5 . . ?
C11 C12 H12K 109.5 . . ?
H12J C12 H12K 109.5 . . ?
C11 C12 H12L 109.5 . . ?
H12J C12 H12L 109.5 . . ?
H12K C12 H12L 109.5 . . ?
C117 C111 C112 123.3(3) . . ?
C117 C111 O11 119.0(2) . . ?
C112 C111 O11 117.5(3) . . ?
C114 C112 C111 117.0(3) . . ?
C114 C112 C113 120.9(3) . . ?
C111 C112 C113 122.1(3) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C115 C114 C112 121.4(3) . . ?
C115 C114 H11D 119.3 . . ?
C112 C114 H11D 119.3 . . ?
C114 C115 C116 120.2(3) . . ?
C114 C115 H11E 119.9 . . ?
C116 C115 H11E 119.9 . . ?
C115 C116 C117 121.3(3) . . ?
C115 C116 H11F 119.4 . . ?
C117 C116 H11F 119.4 . . ?
C111 C117 C116 116.8(3) . . ?
C111 C117 C118 122.5(3) . . ?
C116 C117 C118 120.6(3) . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C122 C121 C127 122.8(3) . . ?
C122 C121 O12 118.9(3) . . ?
C127 C121 O12 118.1(3) . . ?
C121 C122 C124 117.4(3) . . ?
C121 C122 C123 123.2(3) . . ?
C124 C122 C123 119.4(3) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C125 C124 C122 120.9(4) . . ?
C125 C124 H12D 119.5 . . ?
C122 C124 H12D 119.5 . . ?
C126 C125 C124 120.4(3) . . ?
C126 C125 H12E 119.8 . . ?
C124 C125 H12E 119.8 . . ?
C125 C126 C127 121.2(4) . . ?
C125 C126 H12F 119.4 . . ?
C127 C126 H12F 119.4 . . ?
C126 C127 C121 117.2(4) . . ?
C126 C127 C128 120.8(3) . . ?
C121 C127 C128 122.0(3) . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C212 C211 C217 123.2(3) . . ?
C212 C211 O21 118.3(3) . . ?
C217 C211 O21 118.3(3) . . ?
C211 C212 C214 117.1(3) . . ?
C211 C212 C213 122.0(3) . . ?
C214 C212 C213 120.9(3) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C215 C214 C212 121.5(4) . . ?
C215 C214 H21D 119.2 . . ?
C212 C214 H21D 119.2 . . ?
C214 C215 C216 120.2(4) . . ?
C214 C215 H21E 119.9 . . ?
C216 C215 H21E 119.9 . . ?
C215 C216 C217 121.2(4) . . ?
C215 C216 H21F 119.4 . . ?
C217 C216 H21F 119.4 . . ?
C211 C217 C216 116.7(3) . . ?
C211 C217 C218 123.0(3) . . ?
C216 C217 C218 120.2(3) . . ?
C217 C218 H21G 109.5 . . ?
C217 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C217 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
C222 C221 C227 123.8(3) . . ?
C222 C221 O22 118.9(3) . . ?
C227 C221 O22 117.1(2) . . ?
C221 C222 C224 116.0(3) . . ?
C221 C222 C223 122.3(3) . . ?
C224 C222 C223 121.6(3) . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C225 C224 C222 121.8(3) . . ?
C225 C224 H22D 119.1 . . ?
C222 C224 H22D 119.1 . . ?
C224 C225 C226 120.4(3) . . ?
C224 C225 H22E 119.8 . . ?
C226 C225 H22E 119.8 . . ?
C225 C226 C227 120.8(3) . . ?
C225 C226 H22F 119.6 . . ?
C227 C226 H22F 119.6 . . ?
C226 C227 C221 117.1(3) . . ?
C226 C227 C228 121.1(3) . . ?
C221 C227 C228 121.8(3) . . ?
C227 C228 H22G 109.5 . . ?
C227 C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
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 C1 2.000(3) . ?
Mo C2 2.009(3) . ?
Mo C3 2.034(3) . ?
Mo C4 2.054(3) . ?
Mo P2 2.4815(7) . ?
Mo P1 2.4841(7) . ?
P1 O11 1.6225(19) . ?
P1 O12 1.6260(19) . ?
P1 N 1.687(2) . ?
P1 P2 2.6534(10) . ?
P2 O22 1.6198(18) . ?
P2 O21 1.6216(19) . ?
P2 N 1.688(2) . ?
O1 C1 1.143(4) . ?
O2 C2 1.140(4) . ?
O3 C3 1.139(4) . ?
O4 C4 1.134(4) . ?
O11 C111 1.413(3) . ?
O12 C121 1.409(3) . ?
O21 C211 1.414(3) . ?
O22 C221 1.412(3) . ?
N C11 1.479(3) . ?
C11 C12 1.510(4) . ?
C11 H11J 0.9700 . ?
C11 H11K 0.9700 . ?
C12 H12J 0.9600 . ?
C12 H12K 0.9600 . ?
C12 H12L 0.9600 . ?
C111 C117 1.387(4) . ?
C111 C112 1.393(4) . ?
C112 C114 1.392(4) . ?
C112 C113 1.497(5) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C114 C115 1.368(5) . ?
C114 H11D 0.9300 . ?
C115 C116 1.375(5) . ?
C115 H11E 0.9300 . ?
C116 C117 1.397(4) . ?
C116 H11F 0.9300 . ?
C117 C118 1.501(5) . ?
C118 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C118 H11I 0.9600 . ?
C121 C122 1.387(5) . ?
C121 C127 1.396(5) . ?
C122 C124 1.398(4) . ?
C122 C123 1.505(5) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C124 C125 1.373(6) . ?
C124 H12D 0.9300 . ?
C125 C126 1.373(6) . ?
C125 H12E 0.9300 . ?
C126 C127 1.392(5) . ?
C126 H12F 0.9300 . ?
C127 C128 1.499(5) . ?
C128 H12G 0.9600 . ?
C128 H12H 0.9600 . ?
C128 H12I 0.9600 . ?
C211 C212 1.388(5) . ?
C211 C217 1.388(5) . ?
C212 C214 1.390(5) . ?
C212 C213 1.498(5) . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
C214 C215 1.366(6) . ?
C214 H21D 0.9300 . ?
C215 C216 1.369(6) . ?
C215 H21E 0.9300 . ?
C216 C217 1.404(5) . ?
C216 H21F 0.9300 . ?
C217 C218 1.500(5) . ?
C218 H21G 0.9600 . ?
C218 H21H 0.9600 . ?
C218 H21I 0.9600 . ?
C221 C222 1.385(4) . ?
C221 C227 1.398(4) . ?
C222 C224 1.399(4) . ?
C222 C223 1.501(5) . ?
C223 H22A 0.9600 . ?
C223 H22B 0.9600 . ?
C223 H22C 0.9600 . ?
C224 C225 1.369(5) . ?
C224 H22D 0.9300 . ?
C225 C226 1.373(5) . ?
C225 H22E 0.9300 . ?
C226 C227 1.388(4) . ?
C226 H22F 0.9300 . ?
C227 C228 1.493(4) . ?
C228 H22G 0.9600 . ?
C228 H22H 0.9600 . ?
C228 H22I 0.9600 . ?
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
C1 Mo P1 O11 -65.88(13) . . . . ?
C2 Mo P1 O11 110.4(4) . . . . ?
C3 Mo P1 O11 20.58(13) . . . . ?
C4 Mo P1 O11 -152.76(13) . . . . ?
P2 Mo P1 O11 114.49(9) . . . . ?
C1 Mo P1 O12 74.32(14) . . . . ?
C2 Mo P1 O12 -109.4(4) . . . . ?
C3 Mo P1 O12 160.77(13) . . . . ?
C4 Mo P1 O12 -12.56(14) . . . . ?
P2 Mo P1 O12 -105.31(10) . . . . ?
C1 Mo P1 N 178.71(12) . . . . ?
C2 Mo P1 N -5.0(4) . . . . ?
C3 Mo P1 N -94.84(12) . . . . ?
C4 Mo P1 N 91.83(12) . . . . ?
P2 Mo P1 N -0.92(8) . . . . ?
C1 Mo P1 P2 179.63(10) . . . . ?
C2 Mo P1 P2 -4.1(4) . . . . ?
C3 Mo P1 P2 -93.92(9) . . . . ?
C4 Mo P1 P2 92.75(9) . . . . ?
C1 Mo P2 O22 113.6(4) . . . . ?
C2 Mo P2 O22 -65.93(13) . . . . ?
C3 Mo P2 O22 -153.10(12) . . . . ?
C4 Mo P2 O22 20.29(13) . . . . ?
P1 Mo P2 O22 115.13(9) . . . . ?
C1 Mo P2 O21 -106.6(4) . . . . ?
C2 Mo P2 O21 73.84(14) . . . . ?
C3 Mo P2 O21 -13.33(13) . . . . ?
C4 Mo P2 O21 160.07(14) . . . . ?
P1 Mo P2 O21 -105.09(10) . . . . ?
C1 Mo P2 N -0.6(4) . . . . ?
C2 Mo P2 N 179.85(12) . . . . ?
C3 Mo P2 N 92.69(11) . . . . ?
C4 Mo P2 N -93.92(13) . . . . ?
P1 Mo P2 N 0.92(8) . . . . ?
C1 Mo P2 P1 -1.5(4) . . . . ?
C2 Mo P2 P1 178.93(10) . . . . ?
C3 Mo P2 P1 91.77(8) . . . . ?
C4 Mo P2 P1 -94.84(10) . . . . ?
O11 P1 P2 O22 140.17(12) . . . . ?
O12 P1 P2 O22 11.00(14) . . . . ?
N P1 P2 O22 68.10(15) . . . . ?
Mo P1 P2 O22 -110.41(9) . . . . ?
O11 P1 P2 O21 11.99(13) . . . . ?
O12 P1 P2 O21 -117.18(13) . . . . ?
N P1 P2 O21 -60.07(15) . . . . ?
Mo P1 P2 O21 121.41(9) . . . . ?
O11 P1 P2 N 72.06(15) . . . . ?
O12 P1 P2 N -57.10(15) . . . . ?
Mo P1 P2 N -178.52(12) . . . . ?
O11 P1 P2 Mo -109.42(9) . . . . ?
O12 P1 P2 Mo 121.41(10) . . . . ?
N P1 P2 Mo 178.52(12) . . . . ?
O12 P1 O11 C111 -144.5(2) . . . . ?
N P1 O11 C111 115.6(2) . . . . ?
Mo P1 O11 C111 6.3(2) . . . . ?
P2 P1 O11 C111 77.5(2) . . . . ?
O11 P1 O12 C121 46.5(3) . . . . ?
N P1 O12 C121 155.5(2) . . . . ?
Mo P1 O12 C121 -100.6(2) . . . . ?
P2 P1 O12 C121 -173.0(2) . . . . ?
O22 P2 O21 C211 46.6(2) . . . . ?
N P2 O21 C211 154.3(2) . . . . ?
Mo P2 O21 C211 -100.6(2) . . . . ?
P1 P2 O21 C211 -172.9(2) . . . . ?
O21 P2 O22 C221 -150.2(2) . . . . ?
N P2 O22 C221 109.2(2) . . . . ?
Mo P2 O22 C221 0.2(2) . . . . ?
P1 P2 O22 C221 72.5(2) . . . . ?
O11 P1 N C11 63.9(2) . . . . ?
O12 P1 N C11 -36.6(2) . . . . ?
Mo P1 N C11 -169.0(2) . . . . ?
P2 P1 N C11 -170.3(3) . . . . ?
O11 P1 N P2 -125.82(11) . . . . ?
O12 P1 N P2 133.68(12) . . . . ?
Mo P1 N P2 1.26(11) . . . . ?
O22 P2 N C11 41.7(2) . . . . ?
O21 P2 N C11 -58.0(2) . . . . ?
Mo P2 N C11 169.4(2) . . . . ?
P1 P2 N C11 170.6(3) . . . . ?
O22 P2 N P1 -128.97(11) . . . . ?
O21 P2 N P1 131.38(12) . . . . ?
Mo P2 N P1 -1.26(11) . . . . ?
C2 Mo C1 O1 -177(100) . . . . ?
C3 Mo C1 O1 -91(12) . . . . ?
C4 Mo C1 O1 98(12) . . . . ?
P2 Mo C1 O1 4(12) . . . . ?
P1 Mo C1 O1 2(12) . . . . ?
C1 Mo C2 O2 166(8) . . . . ?
C3 Mo C2 O2 81(8) . . . . ?
C4 Mo C2 O2 -108(8) . . . . ?
P2 Mo C2 O2 -14(8) . . . . ?
P1 Mo C2 O2 -10(8) . . . . ?
C1 Mo C3 O3 -60(2) . . . . ?
C2 Mo C3 O3 34(2) . . . . ?
C4 Mo C3 O3 -13(3) . . . . ?
P2 Mo C3 O3 134(2) . . . . ?
P1 Mo C3 O3 -161(2) . . . . ?
C1 Mo C4 O4 36(2) . . . . ?
C2 Mo C4 O4 -58(2) . . . . ?
C3 Mo C4 O4 -10(3) . . . . ?
P2 Mo C4 O4 -158(2) . . . . ?
P1 Mo C4 O4 137(2) . . . . ?
P1 N C11 C12 -89.6(3) . . . . ?
P2 N C11 C12 102.1(3) . . . . ?
P1 O11 C111 C117 78.3(3) . . . . ?
P1 O11 C111 C112 -107.4(3) . . . . ?
C117 C111 C112 C114 -1.1(4) . . . . ?
O11 C111 C112 C114 -175.2(2) . . . . ?
C117 C111 C112 C113 177.7(3) . . . . ?
O11 C111 C112 C113 3.6(4) . . . . ?
C111 C112 C114 C115 -2.5(5) . . . . ?
C113 C112 C114 C115 178.7(3) . . . . ?
C112 C114 C115 C116 3.2(5) . . . . ?
C114 C115 C116 C117 -0.2(6) . . . . ?
C112 C111 C117 C116 3.9(4) . . . . ?
O11 C111 C117 C116 177.8(3) . . . . ?
C112 C111 C117 C118 -172.0(3) . . . . ?
O11 C111 C117 C118 2.0(4) . . . . ?
C115 C116 C117 C111 -3.2(5) . . . . ?
C115 C116 C117 C118 172.8(3) . . . . ?
P1 O12 C121 C122 -92.4(3) . . . . ?
P1 O12 C121 C127 92.4(3) . . . . ?
C127 C121 C122 C124 -3.4(4) . . . . ?
O12 C121 C122 C124 -178.4(3) . . . . ?
C127 C121 C122 C123 175.3(3) . . . . ?
O12 C121 C122 C123 0.3(4) . . . . ?
C121 C122 C124 C125 2.3(5) . . . . ?
C123 C122 C124 C125 -176.5(3) . . . . ?
C122 C124 C125 C126 0.0(6) . . . . ?
C124 C125 C126 C127 -1.2(6) . . . . ?
C125 C126 C127 C121 0.1(5) . . . . ?
C125 C126 C127 C128 -179.0(4) . . . . ?
C122 C121 C127 C126 2.3(5) . . . . ?
O12 C121 C127 C126 177.3(3) . . . . ?
C122 C121 C127 C128 -178.7(3) . . . . ?
O12 C121 C127 C128 -3.6(4) . . . . ?
P2 O21 C211 C212 91.3(3) . . . . ?
P2 O21 C211 C217 -94.5(3) . . . . ?
C217 C211 C212 C214 3.2(5) . . . . ?
O21 C211 C212 C214 177.2(3) . . . . ?
C217 C211 C212 C213 -175.8(3) . . . . ?
O21 C211 C212 C213 -1.9(5) . . . . ?
C211 C212 C214 C215 -0.5(5) . . . . ?
C213 C212 C214 C215 178.6(4) . . . . ?
C212 C214 C215 C216 -1.4(6) . . . . ?
C214 C215 C216 C217 0.6(6) . . . . ?
C212 C211 C217 C216 -3.9(5) . . . . ?
O21 C211 C217 C216 -177.8(3) . . . . ?
C212 C211 C217 C218 173.7(3) . . . . ?
O21 C211 C217 C218 -0.3(4) . . . . ?
C215 C216 C217 C211 1.9(5) . . . . ?
C215 C216 C217 C218 -175.8(4) . . . . ?
P2 O22 C221 C222 84.7(3) . . . . ?
P2 O22 C221 C227 -100.7(3) . . . . ?
C227 C221 C222 C224 2.2(4) . . . . ?
O22 C221 C222 C224 176.5(2) . . . . ?
C227 C221 C222 C223 -174.2(3) . . . . ?
O22 C221 C222 C223 0.0(4) . . . . ?
C221 C222 C224 C225 -1.3(5) . . . . ?
C223 C222 C224 C225 175.2(3) . . . . ?
C222 C224 C225 C226 -0.5(6) . . . . ?
C224 C225 C226 C227 1.5(6) . . . . ?
C225 C226 C227 C221 -0.6(5) . . . . ?
C225 C226 C227 C228 179.6(3) . . . . ?
C222 C221 C227 C226 -1.3(4) . . . . ?
O22 C221 C227 C226 -175.6(3) . . . . ?
C222 C221 C227 C228 178.4(3) . . . . ?
O22 C221 C227 C228 4.1(4) . . . . ?
