#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004881
loop_
_publ_author_name
'Legzdins, P.'
'Lundmark, P. J.'
'Rettig, S. J.'
_publ_section_title
Bis-μ-hydroxo-bis[(benzyl)(nitrosyl-N)(η⁵-pentamethylcyclopentadienyl)molybdenum]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1113
_journal_page_last               1115
_journal_paper_doi               10.1107/S0108270196001096
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo2 (OH)2 (NO)2 (C7 H7)2 (C10 H15)2]'
_chemical_formula_moiety         'C34 H46 Mo2 N2 O4'
_chemical_formula_sum            'C34 H46 Mo2 N2 O4'
_chemical_formula_weight         738.63
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.822(4)
_cell_length_b                   12.660(4)
_cell_length_c                   16.657(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      12.8
_cell_volume                     3335.0(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8318
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'azimuthal scans'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.010
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0399
_reflns_number_observed          4156
_reflns_number_total             8036
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fg1147.cif
_cod_data_source_block           fg1147
_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 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3335.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004881
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Mo(1) .31558(3) .46156(3) .31836(3) .04700(10) Uij
Mo(2) .19914(3) .50994(3) .13731(3) .04550(10) Uij
O(1) .3010(2) .4239(2) .1929(2) .0520(10) Uij
O(2) .2192(2) .5500(3) .2596(2) .0530(10) Uij
O(3) .4947(3) .5256(4) .3047(3) .094(2) Uij
O(4) .1010(3) .3197(3) .0913(3) .098(2) Uij
N(1) .4180(3) .5081(4) .3056(3) .061(2) Uij
N(2) .1399(3) .3959(3) .1189(3) .059(2) Uij
C(1) .3492(4) .2881(4) .3406(3) .057(2) Uij
C(2) .3687(5) .3407(4) .4119(4) .067(2) Uij
C(3) .2920(6) .3733(5) .4445(4) .084(3) Uij
C(4) .2249(5) .3399(6) .3931(5) .086(3) Uij
C(5) .2591(5) .2836(4) .3295(4) .067(2) Uij
C(6) .4126(5) .2315(5) .2908(4) .099(3) Uij
C(7) .4531(6) .3530(6) .4522(5) .129(4) Uij
C(8) .2820(8) .4167(6) .5281(4) .180(5) Uij
C(9) .1339(6) .3568(8) .4080(7) .185(5) Uij
C(10) .2109(6) .2279(6) .2651(5) .122(3) Uij
C(11) .1941(4) .5391(5) -.0001(3) .069(2) Uij
C(12) .1835(4) .6421(5) .0334(4) .066(2) Uij
C(13) .2603(4) .6676(4) .0753(3) .057(2) Uij
C(14) .3154(4) .5848(4) .0676(3) .054(2) Uij
C(15) .2751(4) .5032(4) .0229(3) .058(2) Uij
C(16) .1303(6) .4849(7) -.0555(4) .126(3) Uij
C(17) .1140(5) .7176(6) .0141(5) .121(3) Uij
C(18) .2785(5) .7707(5) .1183(4) .096(3) Uij
C(19) .4056(5) .5822(6) .0978(4) .092(3) Uij
C(20) .3170(5) .4023(5) -.0038(4) .108(3) Uij
C(21) .2999(4) .5958(4) .4047(3) .067(2) Uij
C(22) .3207(4) .7022(4) .3729(3) .055(2) Uij
C(23) .2568(4) .7696(5) .3444(4) .067(2) Uij
C(24) .2762(6) .8716(5) .3156(4) .089(3) Uij
C(25) .3577(8) .9035(6) .3155(5) .111(4) Uij
C(26) .4184(6) .8397(7) .3414(6) .127(4) Uij
C(27) .4014(5) .7396(6) .3705(5) .095(3) Uij
C(28) .0785(4) .5931(4) .1625(3) .058(2) Uij
C(29) .0309(4) .5551(4) .2352(3) .055(2) Uij
C(30) .0241(4) .6175(4) .3014(4) .065(2) Uij
C(31) -.0220(4) .5871(5) .3661(4) .076(2) Uij
C(32) -.0617(4) .4905(5) .3654(4) .084(3) Uij
C(33) -.0558(4) .4271(5) .3002(4) .075(2) Uij
C(34) -.0100(4) .4576(5) .2353(4) .068(2) Uij
H(1) .2910 .3566 .1879 .0622 Uij
H(2) .1722 .5396 .2844 .0637 Uij
H(3) .4396 .1752 .3228 .1193 Uij
H(4) .3839 .2007 .2434 .1193 Uij
H(5) .4557 .2816 .2736 .1193 Uij
H(6) .4543 .3142 .5031 .1543 Uij
H(7) .4966 .3248 .4174 .1543 Uij
H(8) .4641 .4280 .4625 .1543 Uij
H(9) .3015 .3642 .5677 .2162 Uij
H(10) .3156 .4813 .5345 .2162 Uij
H(11) .2223 .4329 .5363 .2162 Uij
H(12) .1225 .4327 .4116 .2216 Uij
H(13) .0998 .3263 .3639 .2216 Uij
H(14) .1195 .3226 .4586 .2216 Uij
H(15) .1741 .2782 .2362 .1467 Uij
H(16) .2502 .1961 .2277 .1467 Uij
H(17) .1763 .1724 .2887 .1467 Uij
H(18) .0767 .4769 -0.0280 .1512 Uij
H(19) .1210 .5277 -0.1040 .1512 Uij
H(20) .1516 .4152 -0.0703 .1512 Uij
H(21) .0929 .7474 .0639 .1447 Uij
H(22) .1354 .7747 -0.0196 .1447 Uij
H(23) .0680 .6807 -0.0149 .1447 Uij
H(24) .2934 .7565 .1747 .1152 Uij
H(25) .3256 .8067 .0929 .1152 Uij
H(26) .2281 .8158 .1150 .1152 Uij
H(27) .4310 .5143 .0840 .1108 Uij
H(28) .4371 .6397 .0730 .1108 Uij
H(29) .4075 .5911 .1563 .1108 Uij
H(30) .2756 .3584 -0.0333 .1294 Uij
H(31) .3638 .4194 -0.0388 .1294 Uij
H(32) .3388 .3636 .0434 .1294 Uij
H(33) .2408 .5967 .4208 .0806 Uij
H(34) .3368 .5824 .4519 .0806 Uij
H(35) .1978 .7460 .3442 .0801 Uij
H(36) .2310 .9188 .2960 .1074 Uij
H(37) .3717 .9743 .2961 .1328 Uij
H(38) .4772 .8637 .3401 .1520 Uij
H(39) .4483 .6949 .3897 .1135 Uij
H(40) .0916 .6680 .1706 .0697 Uij
H(41) .0407 .5850 .1151 .0697 Uij
H(42) .0528 .6860 .3028 .0784 Uij
H(43) -0.0265 .6340 .4125 .0916 Uij
H(44) -0.0940 .4676 .4117 .1009 Uij
H(45) -0.0847 .3585 .2993 .0903 Uij
H(46) -0.0060 .4105 .1888 .0810 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
Mo -1.683 0.686 'International Tables'
N 0.006 0.003 'International Tables'
O 0.011 0.006 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mo(1) O(2) 67.10(10) yes
O(1) Mo(1) N(1) 91.7(2) yes
O(1) Mo(1) C(21) 141.3(2) yes
O(1) Mo(1) CP(1) 108.5 yes
O(2) Mo(1) N(1) 115.2(2) yes
O(2) Mo(1) C(21) 78.6(2) yes
O(2) Mo(1) CP(1) 125.9 yes
N(1) Mo(1) C(21) 86.7(2) yes
N(1) Mo(1) CP(1) 118.8 yes
C(21) Mo(1) CP(1) 106.0 yes
O(1) Mo(2) O(2) 67.30(10) yes
O(1) Mo(2) N(2) 92.8(2) yes
O(1) Mo(2) CP(2) 107.6 yes
O(1) Mo(2) C(28) 143.0(2) yes
O(2) Mo(2) N(2) 115.6(2) yes
O(2) Mo(2) C(28) 79.1(2) yes
O(2) Mo(2) CP(2) 126.9 yes
N(2) Mo(2) C(28) 88.0(2) yes
N(2) Mo(2) CP(2) 117.4 yes
C(28) Mo(2) CP(2) 104.6 yes
Mo(1) O(1) Mo(2) 111.50(10) yes
Mo(1) O(2) Mo(2) 113.90(10) yes
Mo(1) N(1) O(3) 168.6(4) yes
Mo(2) N(2) O(4) 168.1(4) yes
C(2) C(1) C(5) 108.9(6) no
C(2) C(1) C(6) 124.5(7) no
C(5) C(1) C(6) 126.0(7) no
C(1) C(2) C(3) 107.4(6) no
C(1) C(2) C(7) 127.7(8) no
C(3) C(2) C(7) 124.7(8) no
C(2) C(3) C(4) 108.7(6) no
C(2) C(3) C(8) 125.4(9) no
C(4) C(3) C(8) 124.9(9) no
C(3) C(4) C(5) 108.1(7) no
C(3) C(4) C(9) 125.0(9) no
C(5) C(4) C(9) 126.8(10) no
C(1) C(5) C(4) 106.7(6) no
C(1) C(5) C(10) 127.1(7) no
C(4) C(5) C(10) 126.2(8) no
C(12) C(11) C(15) 107.8(5) no
C(12) C(11) C(16) 124.6(7) no
C(15) C(11) C(16) 127.5(7) no
C(11) C(12) C(13) 106.9(5) no
C(11) C(12) C(17) 126.7(7) no
C(13) C(12) C(17) 125.2(7) no
C(12) C(13) C(14) 108.5(5) no
C(12) C(13) C(18) 125.2(6) no
C(14) C(13) C(18) 126.2(7) no
C(13) C(14) C(15) 109.2(6) no
C(13) C(14) C(19) 125.9(6) no
C(15) C(14) C(19) 124.8(6) no
C(11) C(15) C(14) 107.5(5) no
C(11) C(15) C(20) 126.7(6) no
C(14) C(15) C(20) 125.3(6) no
Mo(1) C(21) C(22) 115.3(4) yes
C(21) C(22) C(23) 120.6(6) no
C(21) C(22) C(27) 122.8(6) no
C(23) C(22) C(27) 116.5(6) no
C(22) C(23) C(24) 120.8(6) no
C(23) C(24) C(25) 119.4(7) no
C(24) C(25) C(26) 120.1(8) no
C(25) C(26) C(27) 121.9(9) no
C(22) C(27) C(26) 121.3(8) no
Mo(2) C(28) C(29) 116.5(3) yes
C(28) C(29) C(30) 120.9(5) no
C(28) C(29) C(34) 121.4(5) no
C(30) C(29) C(34) 117.7(5) no
C(29) C(30) C(31) 121.9(6) no
C(30) C(31) C(32) 119.8(6) no
C(31) C(32) C(33) 119.3(6) no
C(32) C(33) C(34) 121.0(6) no
C(29) C(34) C(33) 120.3(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) O(1) 2.149(3) yes
Mo(1) O(2) 2.109(4) yes
Mo(1) N(1) 1.743(5) yes
Mo(1) C(1) 2.287(5) yes
Mo(1) C(2) 2.323(5) yes
Mo(1) C(3) 2.419(6) yes
Mo(1) C(4) 2.467(6) yes
Mo(1) C(5) 2.432(6) yes
Mo(1) C(21) 2.244(5) yes
Mo(1) CP(1) 2.06 yes
Mo(2) O(1) 2.134(3) yes
Mo(2) O(2) 2.114(3) yes
Mo(2) N(2) 1.744(4) yes
Mo(2) C(11) 2.318(5) yes
Mo(2) C(12) 2.415(5) yes
Mo(2) C(13) 2.460(5) yes
Mo(2) C(14) 2.400(5) yes
Mo(2) C(15) 2.284(5) yes
Mo(2) C(28) 2.231(6) yes
Mo(2) CP(2) 2.05 yes
O(3) N(1) 1.234(6) yes
O(4) N(2) 1.227(5) yes
C(1) C(2) 1.388(8) no
C(1) C(5) 1.433(8) no
C(1) C(6) 1.503(8) no
C(2) C(3) 1.406(9) no
C(2) C(7) 1.485(9) no
C(3) C(4) 1.409(10) no
C(3) C(8) 1.510(9) no
C(4) C(5) 1.400(9) no
C(4) C(9) 1.482(10) no
C(5) C(10) 1.476(9) no
C(11) C(12) 1.430(8) no
C(11) C(15) 1.403(8) no
C(11) C(16) 1.512(8) no
C(12) C(13) 1.421(8) no
C(12) C(17) 1.485(9) no
C(13) C(14) 1.372(7) no
C(13) C(18) 1.512(7) no
C(14) C(15) 1.414(7) no
C(14) C(19) 1.500(8) no
C(15) C(20) 1.513(8) no
C(21) C(22) 1.488(8) no
C(22) C(23) 1.395(8) no
C(22) C(27) 1.364(9) no
C(23) C(24) 1.414(9) no
C(24) C(25) 1.350(10) no
C(25) C(26) 1.320(10) no
C(26) C(27) 1.390(10) no
C(28) C(29) 1.523(7) no
C(29) C(30) 1.363(7) no
C(29) C(34) 1.394(7) no
C(30) C(31) 1.374(8) no
C(31) C(32) 1.375(8) no
C(32) C(33) 1.357(9) no
C(33) C(34) 1.375(8) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(3) C(6) 3.41 2_655 no
O(3) C(25) 3.48 2_645 no
O(4) C(31) 3.28 2_545 no
C(1) C(20) 3.59 4 no
C(2) C(20) 3.49 4 no
C(11) C(24) 3.55 4_564 no
C(12) C(23) 3.57 4_564 no
C(16) C(34) 3.58 3_565 no
O(3) H(37) 2.81 2_645 no
O(4) H(43) 2.63 2_545 no
O(4) H(14) 2.87 4_554 no
O(4) H(23) 2.93 3_565 no
C(3) H(30) 2.97 4 no
C(4) H(30) 2.90 4 no
C(5) H(30) 2.91 4 no
C(16) H(41) 2.99 3_565 no
C(19) H(3) 2.99 2_655 no
C(26) H(5) 2.90 2_655 no
C(34) H(19) 2.77 3_565 no
H(3) H(28) 2.61 2_645 no
H(5) H(38) 2.43 2_645 no
H(6) H(39) 2.33 3_666 no
H(7) H(28) 2.57 2_645 no
H(8) H(8) 2.47 3_666 no
H(11) H(44) 2.56 3_566 no
H(17) H(20) 2.64 4 no
H(18) H(41) 2.45 3_565 no
H(19) H(46) 2.40 3_565 no
H(19) H(36) 2.54 4_564 no
H(22) H(35) 2.52 4_564 no
H(22) H(33) 2.55 4_564 no
H(40) H(45) 2.47 2 no
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_publ_flag
O(2) Mo(1) O(1) Mo(2) -2.66(14) no
N(1) Mo(1) O(1) Mo(2) -119.40(17) no
C(1) Mo(1) O(1) Mo(2) 143.1(2) no
C(2) Mo(1) O(1) Mo(2) 150.5(2) no
C(3) Mo(1) O(1) Mo(2) 109.4(3) no
C(4) Mo(1) O(1) Mo(2) 88.9(2) no
C(5) Mo(1) O(1) Mo(2) 108.4(2) no
C(21) Mo(1) O(1) Mo(2) -32.5(3) no
O(1) Mo(1) O(2) Mo(2) 2.73(14) no
N(1) Mo(1) O(2) Mo(2) 83.4(2) no
C(1) Mo(1) O(2) Mo(2) -55.0(3) no
C(2) Mo(1) O(2) Mo(2) -114.5(4) no
C(3) Mo(1) O(2) Mo(2) -129.1(2) no
C(4) Mo(1) O(2) Mo(2) -103.2(2) no
C(5) Mo(1) O(2) Mo(2) -70.0(2) no
C(21) Mo(1) O(2) Mo(2) 164.2(2) no
O(1) Mo(1) C(1) C(2) 169.0(4) no
O(1) Mo(1) C(1) C(5) -77.0(3) no
O(1) Mo(1) C(1) C(6) 48.1(5) no
O(2) Mo(1) C(1) C(2) -139.8(4) no
O(2) Mo(1) C(1) C(5) -25.8(4) no
O(2) Mo(1) C(1) C(6) 99.3(5) no
N(1) Mo(1) C(1) C(2) 77.6(4) no
N(1) Mo(1) C(1) C(5) -168.4(4) no
N(1) Mo(1) C(1) C(6) -43.4(5) no
C(2) Mo(1) C(1) C(5) 114.0(5) no
C(2) Mo(1) C(1) C(6) -120.9(7) no
C(3) Mo(1) C(1) C(2) -37.9(4) no
C(3) Mo(1) C(1) C(5) 76.0(4) no
C(3) Mo(1) C(1) C(6) -158.9(6) no
C(4) Mo(1) C(1) C(2) -78.1(5) no
C(4) Mo(1) C(1) C(5) 35.9(4) no
C(4) Mo(1) C(1) C(6) 160.9(6) no
C(5) Mo(1) C(1) C(2) -114.0(5) no
C(5) Mo(1) C(1) C(6) 125.1(6) no
C(21) Mo(1) C(1) C(2) -14.6(5) no
C(21) Mo(1) C(1) C(5) 99.3(4) no
C(21) Mo(1) C(1) C(6) -135.6(5) no
O(1) Mo(1) C(2) C(1) -13.0(5) no
O(1) Mo(1) C(2) C(3) -127.0(4) no
O(1) Mo(1) C(2) C(7) 110.2(5) no
O(2) Mo(1) C(2) C(1) 91.6(5) no
O(2) Mo(1) C(2) C(3) -22.4(6) no
O(2) Mo(1) C(2) C(7) -145.2(5) no
N(1) Mo(1) C(2) C(1) -104.5(4) no
N(1) Mo(1) C(2) C(3) 141.5(4) no
N(1) Mo(1) C(2) C(7) 18.7(6) no
C(1) Mo(1) C(2) C(3) -114.0(6) no
C(1) Mo(1) C(2) C(7) 123.2(8) no
C(3) Mo(1) C(2) C(1) 114.0(6) no
C(3) Mo(1) C(2) C(7) -122.8(7) no
C(4) Mo(1) C(2) C(1) 78.2(4) no
C(4) Mo(1) C(2) C(3) -35.9(4) no
C(4) Mo(1) C(2) C(7) -158.6(7) no
C(5) Mo(1) C(2) C(1) 38.5(4) no
C(5) Mo(1) C(2) C(3) -75.5(4) no
C(5) Mo(1) C(2) C(7) 161.7(7) no
C(21) Mo(1) C(2) C(1) 168.9(4) no
C(21) Mo(1) C(2) C(3) 54.9(4) no
C(21) Mo(1) C(2) C(7) -67.9(6) no
O(1) Mo(1) C(3) C(2) 79.9(5) no
O(1) Mo(1) C(3) C(4) -37.2(6) no
O(1) Mo(1) C(3) C(8) -160.8(8) no
O(2) Mo(1) C(3) C(2) 169.0(3) no
O(2) Mo(1) C(3) C(4) 51.8(5) no
O(2) Mo(1) C(3) C(8) -71.8(10) no
N(1) Mo(1) C(3) C(2) -43.6(4) no
N(1) Mo(1) C(3) C(4) -160.8(4) no
N(1) Mo(1) C(3) C(8) 75.6(10) no
C(1) Mo(1) C(3) C(2) 38.6(4) no
C(1) Mo(1) C(3) C(4) -78.5(4) no
C(1) Mo(1) C(3) C(8) 157.9(10) no
C(2) Mo(1) C(3) C(4) -117.2(6) no
C(2) Mo(1) C(3) C(8) 119.2(11) no
C(4) Mo(1) C(3) C(2) 117.2(6) no
C(4) Mo(1) C(3) C(8) -123.6(11) no
C(5) Mo(1) C(3) C(2) 81.1(4) no
C(5) Mo(1) C(3) C(4) -36.0(4) no
C(5) Mo(1) C(3) C(8) -159.7(11) no
C(21) Mo(1) C(3) C(2) -123.4(4) no
C(21) Mo(1) C(3) C(4) 119.4(5) no
C(21) Mo(1) C(3) C(8) -4.2(9) no
O(1) Mo(1) C(4) C(3) 154.2(4) no
O(1) Mo(1) C(4) C(5) 37.1(5) no
O(1) Mo(1) C(4) C(9) -85.8(8) no
O(2) Mo(1) C(4) C(3) -137.3(4) no
O(2) Mo(1) C(4) C(5) 105.6(4) no
O(2) Mo(1) C(4) C(9) -17.3(8) no
N(1) Mo(1) C(4) C(3) 32.1(7) no
N(1) Mo(1) C(4) C(5) -85.0(6) no
N(1) Mo(1) C(4) C(9) 152.1(7) no
C(1) Mo(1) C(4) C(3) 79.0(5) no
C(1) Mo(1) C(4) C(5) -38.1(4) no
C(1) Mo(1) C(4) C(9) -161.0(8) no
C(2) Mo(1) C(4) C(3) 36.9(4) no
C(2) Mo(1) C(4) C(5) -80.2(5) no
C(2) Mo(1) C(4) C(9) 156.9(8) no
C(3) Mo(1) C(4) C(5) -117.1(7) no
C(3) Mo(1) C(4) C(9) 120.0(9) no
C(5) Mo(1) C(4) C(3) 117.1(7) no
C(5) Mo(1) C(4) C(9) -122.9(10) no
C(21) Mo(1) C(4) C(3) -58.2(5) no
C(21) Mo(1) C(4) C(5) -175.3(4) no
C(21) Mo(1) C(4) C(9) 61.8(8) no
O(1) Mo(1) C(5) C(1) 99.4(3) no
O(1) Mo(1) C(5) C(4) -144.4(5) no
O(1) Mo(1) C(5) C(10) -20.7(6) no
O(2) Mo(1) C(5) C(1) 162.5(3) no
O(2) Mo(1) C(5) C(4) -81.3(4) no
O(2) Mo(1) C(5) C(10) 42.4(7) no
N(1) Mo(1) C(5) C(1) 15.5(5) no
N(1) Mo(1) C(5) C(4) 131.6(5) no
N(1) Mo(1) C(5) C(10) -104.6(7) no
C(1) Mo(1) C(5) C(4) 116.2(6) no
C(1) Mo(1) C(5) C(10) -120.1(8) no
C(2) Mo(1) C(5) C(1) -38.4(3) no
C(2) Mo(1) C(5) C(4) 77.8(5) no
C(2) Mo(1) C(5) C(10) -158.5(8) no
C(3) Mo(1) C(5) C(1) -79.7(4) no
C(3) Mo(1) C(5) C(4) 36.4(5) no
C(3) Mo(1) C(5) C(10) 160.2(8) no
C(4) Mo(1) C(5) C(1) -116.2(6) no
C(4) Mo(1) C(5) C(10) 123.8(9) no
C(21) Mo(1) C(5) C(1) -110.2(4) no
C(21) Mo(1) C(5) C(4) 5.9(6) no
C(21) Mo(1) C(5) C(10) 129.7(6) no
O(1) Mo(1) C(21) C(22) -35.5(6) no
O(2) Mo(1) C(21) C(22) -63.4(4) no
N(1) Mo(1) C(21) C(22) 53.1(5) no
C(1) Mo(1) C(21) C(22) 150.3(4) no
C(2) Mo(1) C(21) C(22) 141.9(5) no
C(3) Mo(1) C(21) C(22) 170.3(5) no
C(4) Mo(1) C(21) C(22) -160.9(5) no
C(5) Mo(1) C(21) C(22) -164.1(4) no
O(2) Mo(2) O(1) Mo(1) 2.65(14) no
N2 Mo(2) O(1) Mo(1) -114.0(2) no
C(11) Mo(2) O(1) Mo(1) 157.3(2) no
C(12) Mo(2) O(1) Mo(1) 116.2(3) no
C(13) Mo(2) O(1) Mo(1) 95.67(17) no
C(14) Mo(2) O(1) Mo(1) 114.66(17) no
C(15) Mo(2) O(1) Mo(1) 149.48(18) no
C(28) Mo(2) O(1) Mo(1) -23.6(3) no
O(1) Mo(2) O(2) Mo(1) -2.74(14) no
N2 Mo(2) O(2) Mo(1) 79.1(2) no
C(11) Mo(2) O(2) Mo(1) -118.1(5) no
C(12) Mo(2) O(2) Mo(1) -134.4(2) no
C(13) Mo(2) O(2) Mo(1) -107.6(2) no
C(14) Mo(2) O(2) Mo(1) -74.7(2) no
C(15) Mo(2) O(2) Mo(1) -57.7(3) no
C(28) Mo(2) O(2) Mo(1) 161.5(2) no
O(1) Mo(2) C(11) C(12) -128.1(4) no
O(1) Mo(2) C(11) C(15) -13.4(4) no
O(1) Mo(2) C(11) C(16) 109.4(6) no
O(2) Mo(2) C(11) C(12) -24.4(8) no
O(2) Mo(2) C(11) C(15) 90.3(6) no
O(2) Mo(2) C(11) C(16) -146.8(5) no
N2 Mo(2) C(11) C(12) 140.1(4) no
N2 Mo(2) C(11) C(15) -105.2(4) no
N2 Mo(2) C(11) C(16) 17.7(6) no
C(12) Mo(2) C(11) C(15) 114.7(5) no
C(12) Mo(2) C(11) C(16) -122.4(8) no
C(13) Mo(2) C(11) C(12) -36.8(4) no
C(13) Mo(2) C(11) C(15) 77.9(4) no
C(13) Mo(2) C(11) C(16) -159.2(7) no
C(14) Mo(2) C(11) C(12) -75.9(4) no
C(14) Mo(2) C(11) C(15) 38.8(3) no
C(14) Mo(2) C(11) C(16) 161.7(7) no
C(15) Mo(2) C(11) C(12) -114.7(6) no
C(15) Mo(2) C(11) C(16) 122.9(7) no
C(28) Mo(2) C(11) C(12) 52.4(4) no
C(28) Mo(2) C(11) C(15) 167.1(3) no
C(28) Mo(2) C(11) C(16) -70.0(6) no
O(1) Mo(2) C(12) C(11) 78.4(5) no
O(1) Mo(2) C(12) C(13) -37.0(4) no
O(1) Mo(2) C(12) C(17) -160.8(5) no
O(2) Mo(2) C(12) C(11) 168.5(4) no
O(2) Mo(2) C(12) C(13) 53.1(4) no
O(2) Mo(2) C(12) C(17) -70.7(7) no
N2 Mo(2) C(12) C(11) -44.5(5) no
N2 Mo(2) C(12) C(13) -159.9(3) no
N2 Mo(2) C(12) C(17) 76.3(7) no
C(11) Mo(2) C(12) C(13) -115.4(6) no
C(11) Mo(2) C(12) C(17) 120.8(8) no
C(13) Mo(2) C(12) C(11) 115.4(6) no
C(13) Mo(2) C(12) C(17) -123.8(8) no
C(14) Mo(2) C(12) C(11) 80.3(4) no
C(14) Mo(2) C(12) C(13) -35.1(3) no
C(14) Mo(2) C(12) C(17) -159.0(7) no
C(15) Mo(2) C(12) C(11) 38.3(4) no
C(15) Mo(2) C(12) C(13) -77.1(4) no
C(15) Mo(2) C(12) C(17) 159.1(7) no
C(28) Mo(2) C(12) C(11) -125.3(4) no
C(28) Mo(2) C(12) C(13) 119.3(4) no
C(28) Mo(2) C(12) C(17) -4.5(6) no
O(1) Mo(2) C(13) C(12) 154.3(3) no
O(1) Mo(2) C(13) C(14) 36.4(3) no
O(1) Mo(2) C(13) C(18) -85.2(5) no
O(2) Mo(2) C(13) C(12) -136.7(3) no
O(2) Mo(2) C(13) C(14) 105.3(3) no
O(2) Mo(2) C(13) C(18) -16.3(5) no
N2 Mo(2) C(13) C(12) 32.9(5) no
N2 Mo(2) C(13) C(14) -85.1(5) no
N2 Mo(2) C(13) C(18) 153.3(5) no
C(11) Mo(2) C(13) C(12) 38.2(4) no
C(11) Mo(2) C(13) C(14) -79.8(4) no
C(11) Mo(2) C(13) C(18) 158.6(6) no
C(12) Mo(2) C(13) C(14) -117.9(5) no
C(12) Mo(2) C(13) C(18) 120.5(7) no
C(14) Mo(2) C(13) C(12) 117.9(5) no
C(14) Mo(2) C(13) C(18) -121.6(7) no
C(15) Mo(2) C(13) C(12) 80.7(4) no
C(15) Mo(2) C(13) C(14) -37.2(3) no
C(15) Mo(2) C(13) C(18) -158.8(6) no
C(28) Mo(2) C(13) C(12) -57.4(4) no
C(28) Mo(2) C(13) C(14) -175.3(3) no
C(28) Mo(2) C(13) C(18) 63.1(5) no
O(1) Mo(2) C(14) C(13) -144.9(3) no
O(1) Mo(2) C(14) C(15) 97.2(3) no
O(1) Mo(2) C(14) C(19) -20.7(5) no
O(2) Mo(2) C(14) C(13) -82.1(3) no
O(2) Mo(2) C(14) C(15) 160.1(3) no
O(2) Mo(2) C(14) C(19) 42.2(5) no
N2 Mo(2) C(14) C(13) 129.8(3) no
N2 Mo(2) C(14) C(15) 12.0(4) no
N2 Mo(2) C(14) C(19) -105.9(5) no
C(11) Mo(2) C(14) C(13) 78.6(4) no
C(11) Mo(2) C(14) C(15) -39.3(3) no
C(11) Mo(2) C(14) C(19) -157.2(6) no
C(12) Mo(2) C(14) C(13) 36.4(3) no
C(12) Mo(2) C(14) C(15) -81.5(4) no
C(12) Mo(2) C(14) C(19) 160.6(6) no
C(13) Mo(2) C(14) C(15) -117.8(5) no
C(13) Mo(2) C(14) C(19) 124.3(6) no
C(15) Mo(2) C(14) C(13) 117.8(5) no
C(15) Mo(2) C(14) C(19) -117.9(6) no
C(28) Mo(2) C(14) C(13) 5.7(4) no
C(28) Mo(2) C(14) C(15) -112.1(3) no
C(28) Mo(2) C(14) C(19) 130.0(5) no
O(1) Mo(2) C(15) C(11) 168.5(3) no
O(1) Mo(2) C(15) C(14) -78.5(3) no
O(1) Mo(2) C(15) C(20) 45.0(5) no
O(2) Mo(2) C(15) C(11) -142.4(3) no
O(2) Mo(2) C(15) C(14) -29.4(4) no
O(2) Mo(2) C(15) C(20) 94.2(5) no
N2 Mo(2) C(15) C(11) 76.1(4) no
N2 Mo(2) C(15) C(14) -170.9(3) no
N2 Mo(2) C(15) C(20) -47.3(5) no
C(11) Mo(2) C(15) C(14) 113.0(5) no
C(11) Mo(2) C(15) C(20) -123.4(6) no
C(12) Mo(2) C(15) C(11) -37.9(4) no
C(12) Mo(2) C(15) C(14) 75.1(3) no
C(12) Mo(2) C(15) C(20) -161.4(6) no
C(13) Mo(2) C(15) C(11) -78.3(4) no
C(13) Mo(2) C(15) C(14) 34.7(3) no
C(13) Mo(2) C(15) C(20) 158.3(6) no
C(14) Mo(2) C(15) C(11) -113.0(5) no
C(14) Mo(2) C(15) C(20) 123.6(6) no
C(28) Mo(2) C(15) C(11) -17.0(4) no
C(28) Mo(2) C(15) C(14) 96.0(4) no
C(28) Mo(2) C(15) C(20) -140.4(5) no
O(1) Mo(2) C(28) C(29) -27.3(5) no
O(2) Mo(2) C(28) C(29) -51.9(4) no
N2 Mo(2) C(28) C(29) 64.7(4) no
C(11) Mo(2) C(28) C(29) 151.9(4) no
C(12) Mo(2) C(28) C(29) -179.9(6) no
C(13) Mo(2) C(28) C(29) -150.8(4) no
C(14) Mo(2) C(28) C(29) -153.9(3) no
C(15) Mo(2) C(28) C(29) 161.7(3) no
Mo(1) C(1) C(2) C(3) 68.5(4) no
Mo(1) C(1) C(2) C(7) -116.9(6) no
C(5) C(1) C(2) Mo(1) -70.8(4) no
C(5) C(1) C(2) C(3) -2.3(6) no
C(5) C(1) C(2) C(7) 172.3(6) no
C(6) C(1) C(2) Mo(1) 117.6(5) no
C(6) C(1) C(2) C(3) -173.8(5) no
C(6) C(1) C(2) C(7) 0.8(9) no
Mo(1) C(1) C(5) C(4) -64.7(5) no
Mo(1) C(1) C(5) C(10) 117.0(7) no
C(2) C(1) C(5) Mo(1) 68.1(4) no
C(2) C(1) C(5) C(4) 3.4(7) no
C(2) C(1) C(5) C(10) -174.9(6) no
C(6) C(1) C(5) Mo(1) -120.5(6) no
C(6) C(1) C(5) C(4) 174.7(6) no
C(6) C(1) C(5) C(10) -3.6(10) no
Mo(1) C(2) C(3) C(4) 65.2(5) no
Mo(1) C(2) C(3) C(8) -126.2(7) no
C(1) C(2) C(3) Mo(1) -64.9(4) no
C(1) C(2) C(3) C(4) 0.4(7) no
C(1) C(2) C(3) C(8) 169.0(6) no
C(7) C(2) C(3) Mo(1) 120.3(6) no
C(7) C(2) C(3) C(4) -174.4(6) no
C(7) C(2) C(3) C(8) -5.8(10) no
Mo(1) C(3) C(4) C(5) 63.1(5) no
Mo(1) C(3) C(4) C(9) -120.4(8) no
C(2) C(3) C(4) Mo(1) -61.3(4) no
C(2) C(3) C(4) C(5) 1.8(8) no
C(2) C(3) C(4) C(9) 178.2(8) no
C(8) C(3) C(4) Mo(1) 130.0(7) no
C(8) C(3) C(4) C(5) -166.9(6) no
C(8) C(3) C(4) C(9) 9.6(12) no
Mo(1) C(4) C(5) C(1) 59.5(4) no
Mo(1) C(4) C(5) C(10) -122.2(7) no
C(3) C(4) C(5) Mo(1) -62.6(5) no
C(3) C(4) C(5) C(1) -3.1(8) no
C(3) C(4) C(5) C(10) 175.2(7) no
C(9) C(4) C(5) Mo(1) 121.0(9) no
C(9) C(4) C(5) C(1) -179.5(8) no
C(9) C(4) C(5) C(10) -1.2(13) no
Mo(2) C(11) C(12) C(13) 65.6(4) no
Mo(2) C(11) C(12) C(17) -126.5(7) no
C(15) C(11) C(12) Mo(2) -64.4(4) no
C(15) C(11) C(12) C(13) 1.2(7) no
C(15) C(11) C(12) C(17) 169.1(6) no
C(16) C(11) C(12) Mo(2) 119.8(7) no
C(16) C(11) C(12) C(13) -174.6(6) no
C(16) C(11) C(12) C(17) -6.6(11) no
Mo(2) C(11) C(15) C(14) -70.1(4) no
Mo(2) C(11) C(15) C(20) 117.4(6) no
C(12) C(11) C(15) Mo(2) 67.9(4) no
C(12) C(11) C(15) C(14) -2.2(6) no
C(12) C(11) C(15) C(20) -174.7(6) no
C(16) C(11) C(15) Mo(2) -116.5(6) no
C(16) C(11) C(15) C(14) 173.4(6) no
C(16) C(11) C(15) C(20) 0.9(10) no
Mo(2) C(12) C(13) C(14) 61.9(4) no
Mo(2) C(12) C(13) C(18) -120.2(6) no
C(11) C(12) C(13) Mo(2) -61.6(4) no
C(11) C(12) C(13) C(14) 0.3(7) no
C(11) C(12) C(13) C(18) 178.2(5) no
C(17) C(12) C(13) Mo(2) 130.3(7) no
C(17) C(12) C(13) C(14) -167.8(6) no
C(17) C(12) C(13) C(18) 10.1(10) no
Mo(2) C(13) C(14) C(15) 60.3(4) no
Mo(2) C(13) C(14) C(19) -122.5(6) no
C(12) C(13) C(14) Mo(2) -62.0(4) no
C(12) C(13) C(14) C(15) -1.7(6) no
C(12) C(13) C(14) C(19) 175.5(6) no
C(18) C(13) C(14) Mo(2) 120.1(6) no
C(18) C(13) C(14) C(15) -179.6(6) no
C(18) C(13) C(14) C(19) -2.4(9) no
Mo(2) C(14) C(15) C(11) 67.8(4) no
Mo(2) C(14) C(15) C(20) -119.6(5) no
C(13) C(14) C(15) Mo(2) -65.3(4) no
C(13) C(14) C(15) C(11) 2.4(6) no
C(13) C(14) C(15) C(20) 175.1(5) no
C(19) C(14) C(15) Mo(2) 117.4(5) no
C(19) C(14) C(15) C(11) -174.8(5) no
C(19) C(14) C(15) C(20) -2.1(9) no
Mo(1) C(21) C(22) C(23) 98.9(5) no
Mo(1) C(21) C(22) C(27) -81.7(7) no
C(21) C(22) C(23) C(24) 178.7(5) no
C(27) C(22) C(23) C(24) -0.7(8) no
C(21) C(22) C(27) C(26) -179.2(7) no
C(23) C(22) C(27) C(26) 0.2(12) no
C(22) C(23) C(24) C(25) 0.3(9) no
C(23) C(24) C(25) C(26) 0.5(12) no
C(24) C(25) C(26) C(27) -1.0(14) no
C(25) C(26) C(27) C(22) 0.6(14) no
Mo(2) C(28) C(29) C(30) 111.8(5) no
Mo(2) C(28) C(29) C(34) -70.8(6) no
C(28) C(29) C(30) C(31) 176.7(6) no
C(34) C(29) C(30) C(31) -0.7(9) no
C(28) C(29) C(34) C(33) -177.0(5) no
C(30) C(29) C(34) C(33) 0.4(8) no
C(29) C(30) C(31) C(32) 1.0(10) no
C(30) C(31) C(32) C(33) -1.0(10) no
C(31) C(32) C(33) C(34) 0.7(10) no
C(32) C(33) C(34) C(29) -0.4(10) no
