#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122098.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_4122098
loop_
_publ_author_name
'Kuriyama, Shogo'
'Arashiba, Kazuya'
'Nakajima, Kazunari'
'Tanaka, Hiromasa'
'Kamaru, Nobuaki'
'Yoshizawa, Kazunari'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of
 Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer
 Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9719
_journal_page_last               9731
_journal_paper_doi               10.1021/ja5044243
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C57 H102 Mo2 N12 P4'
_chemical_formula_sum            'C57 H102 Mo2 N12 P4'
_chemical_formula_weight         1271.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                95.687(4)
_cell_angle_beta                 114.830(4)
_cell_angle_gamma                106.543(4)
_cell_formula_units_Z            2
_cell_length_a                   14.832(3)
_cell_length_b                   15.833(3)
_cell_length_c                   17.039(3)
_cell_measurement_reflns_used    21417
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.02
_cell_volume                     3369.4(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32976
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     767
_refine_ls_number_reflns         15220
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[7.3000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                12783
_reflns_number_total             15220
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja5044243_si_002.cif
_cod_data_source_block           '[Mo(N2)2(3d)]2(mu-N2)_(1d)'
_cod_depositor_comments
'Adding full bibliography for 4122097--4122101.cif.'
_cod_original_cell_volume        3369.2(9)
_cod_database_code               4122098
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.75999(2) 0.58247(2) 0.275540(10) 0.02063(7) Uani 1.0 2 d .
Mo2 Mo 0.75485(2) 0.76740(2) 0.542860(10) 0.02034(7) Uani 1.0 2 d .
P1 P 0.60249(6) 0.44186(5) 0.21918(5) 0.0246(2) Uani 1.0 2 d .
P2 P 0.92355(6) 0.69017(5) 0.28663(5) 0.0265(3) Uani 1.0 2 d .
P3 P 0.64249(6) 0.85280(5) 0.47032(5) 0.0231(2) Uani 1.0 2 d .
P4 P 0.86806(7) 0.71481(6) 0.66471(5) 0.0271(3) Uani 1.0 2 d .
N1 N 0.76883(18) 0.50938(16) 0.16533(14) 0.0241(7) Uani 1.0 2 d .
N2 N 0.6693(2) 0.63635(18) 0.18715(16) 0.0321(8) Uani 1.0 2 d .
N3 N 0.6155(3) 0.6626(3) 0.13415(19) 0.0510(10) Uani 1.0 2 d .
N4 N 0.84752(19) 0.52238(17) 0.36100(15) 0.0258(7) Uani 1.0 2 d .
N5 N 0.8908(3) 0.4864(2) 0.40593(18) 0.0410(9) Uani 1.0 2 d .
N6 N 0.75328(18) 0.65341(16) 0.37741(14) 0.0232(7) Uani 1.0 2 d .
N7 N 0.75328(19) 0.69505(16) 0.43705(15) 0.0238(7) Uani 1.0 2 d .
N8 N 0.75674(18) 0.84362(16) 0.65757(14) 0.0225(7) Uani 1.0 2 d .
N9 N 0.6263(2) 0.66546(18) 0.52893(15) 0.0271(8) Uani 1.0 2 d .
N10 N 0.5568(3) 0.6122(2) 0.52523(19) 0.0451(10) Uani 1.0 2 d .
N11 N 0.8814(2) 0.87291(17) 0.56149(15) 0.0255(7) Uani 1.0 2 d .
N12 N 0.9528(3) 0.9338(2) 0.57657(17) 0.0405(9) Uani 1.0 2 d .
C1 C 0.4712(3) 0.4439(3) 0.2094(2) 0.0358(10) Uani 1.0 2 d .
C2 C 0.4703(3) 0.5395(3) 0.2029(3) 0.0534(13) Uani 1.0 2 d .
C3 C 0.4655(3) 0.4300(3) 0.2950(3) 0.0475(12) Uani 1.0 2 d .
C4 C 0.3692(3) 0.3753(3) 0.1266(3) 0.0531(12) Uani 1.0 2 d .
C5 C 0.6168(3) 0.3325(3) 0.2506(2) 0.0333(9) Uani 1.0 2 d .
C6 C 0.6525(3) 0.3427(3) 0.3500(2) 0.0455(12) Uani 1.0 2 d .
C7 C 0.5130(3) 0.2474(3) 0.1987(3) 0.0492(12) Uani 1.0 2 d .
C8 C 0.6990(3) 0.3137(3) 0.2261(2) 0.0376(10) Uani 1.0 2 d .
C9 C 0.5779(3) 0.4209(2) 0.10112(17) 0.0289(9) Uani 1.0 2 d .
C10 C 0.6835(3) 0.4436(2) 0.09713(18) 0.0261(8) Uani 1.0 2 d .
C11 C 0.6882(3) 0.3981(2) 0.02630(18) 0.0294(9) Uani 1.0 2 d .
C12 C 0.7815(3) 0.4167(2) 0.02051(17) 0.0244(8) Uani 1.0 2 d .
C13 C 0.7925(3) 0.3695(2) -0.05595(17) 0.0264(9) Uani 1.0 2 d .
C14 C 0.6883(3) 0.2929(3) -0.1224(2) 0.0440(11) Uani 1.0 2 d .
C15 C 0.8818(3) 0.3312(3) -0.0198(2) 0.0487(12) Uani 1.0 2 d .
C16 C 0.8226(3) 0.4398(3) -0.1050(2) 0.0373(10) Uani 1.0 2 d .
C17 C 0.8717(3) 0.4845(2) 0.09224(19) 0.0299(9) Uani 1.0 2 d .
C18 C 0.8648(3) 0.5298(2) 0.16246(18) 0.0281(9) Uani 1.0 2 d .
C19 C 0.9593(3) 0.6040(2) 0.23660(19) 0.0308(9) Uani 1.0 2 d .
C20 C 0.9170(3) 0.7720(3) 0.2129(3) 0.0416(11) Uani 1.0 2 d .
C21 C 0.8425(3) 0.7136(3) 0.1134(2) 0.0464(12) Uani 1.0 2 d .
C22 C 1.0185(3) 0.8316(3) 0.2169(3) 0.0591(13) Uani 1.0 2 d .
C23 C 0.8605(3) 0.8347(3) 0.2314(3) 0.0521(13) Uani 1.0 2 d .
C24 C 1.0508(3) 0.7500(3) 0.3983(2) 0.0332(9) Uani 1.0 2 d .
C25 C 1.1532(3) 0.7673(3) 0.3931(3) 0.0504(12) Uani 1.0 2 d .
C26 C 1.0459(3) 0.8396(3) 0.4366(3) 0.0482(11) Uani 1.0 2 d .
C27 C 1.0488(3) 0.6908(3) 0.46272(19) 0.0390(10) Uani 1.0 2 d .
C28 C 0.4959(3) 0.8119(3) 0.44380(19) 0.0303(9) Uani 1.0 2 d .
C29 C 0.4381(3) 0.8761(3) 0.4066(3) 0.0461(12) Uani 1.0 2 d .
C30 C 0.4905(3) 0.8033(3) 0.5307(2) 0.0385(10) Uani 1.0 2 d .
C31 C 0.4373(3) 0.7176(3) 0.3777(2) 0.0380(10) Uani 1.0 2 d .
C32 C 0.6548(3) 0.9091(2) 0.37937(18) 0.0307(9) Uani 1.0 2 d .
C33 C 0.6363(3) 0.9999(3) 0.3791(2) 0.0425(11) Uani 1.0 2 d .
C34 C 0.7628(3) 0.9248(3) 0.38809(19) 0.0359(10) Uani 1.0 2 d .
C35 C 0.5738(3) 0.8407(3) 0.28748(18) 0.0400(10) Uani 1.0 2 d .
C36 C 0.7052(3) 0.95158(19) 0.56811(17) 0.0263(8) Uani 1.0 2 d .
C37 C 0.7353(3) 0.9215(2) 0.65535(18) 0.0260(8) Uani 1.0 2 d .
C38 C 0.7391(3) 0.9724(2) 0.72931(19) 0.0298(9) Uani 1.0 2 d .
C39 C 0.7611(3) 0.9441(3) 0.80755(19) 0.0300(9) Uani 1.0 2 d .
C40 C 0.7667(3) 1.0005(3) 0.8893(2) 0.0394(11) Uani 1.0 2 d .
C41 C 0.6759(5) 1.0326(4) 0.8631(3) 0.114(3) Uani 1.0 2 d .
C42 C 0.8751(4) 1.0811(3) 0.9352(3) 0.0996(19) Uani 1.0 2 d .
C43 C 0.7656(4) 0.9465(3) 0.9576(3) 0.0632(15) Uani 1.0 2 d .
C44 C 0.7803(3) 0.8634(3) 0.80712(18) 0.0309(9) Uani 1.0 2 d .
C45 C 0.7796(3) 0.8155(2) 0.73423(18) 0.0258(9) Uani 1.0 2 d .
C46 C 0.8052(3) 0.7296(3) 0.73649(18) 0.0299(10) Uani 1.0 2 d .
C47 C 0.8551(3) 0.5908(3) 0.6546(2) 0.0384(11) Uani 1.0 2 d .
C48 C 0.8722(3) 0.5576(3) 0.7404(3) 0.0502(13) Uani 1.0 2 d .
C49 C 0.9358(3) 0.5747(3) 0.6252(3) 0.0438(12) Uani 1.0 2 d .
C50 C 0.7447(3) 0.5319(3) 0.5814(2) 0.0457(11) Uani 1.0 2 d .
C51 C 1.0131(3) 0.7885(3) 0.7387(2) 0.0367(10) Uani 1.0 2 d .
C52 C 1.0744(3) 0.7553(3) 0.8220(2) 0.0509(13) Uani 1.0 2 d .
C53 C 1.0735(3) 0.7982(3) 0.6836(3) 0.0456(12) Uani 1.0 2 d .
C54 C 1.0173(3) 0.8837(3) 0.7758(2) 0.0419(10) Uani 1.0 2 d .
C55 C 0.5282(7) 0.0478(6) 0.0233(6) 0.166(4) Uiso 1.0 2 d .
C56 C 0.4819(9) 0.1149(8) -0.0424(7) 0.226(5) Uiso 1.0 2 d .
C57 C 0.3861(10) 0.0322(9) -0.1050(7) 0.096(4) Uiso 0.5000 2 d .
C58 C 0.3963(8) 0.1336(7) -0.0801(6) 0.070(3) Uiso 0.5000 2 d .
H1 H 0.5314 0.5833 0.2541 0.0678 Uiso 1.0 2 calc R
H2 H 0.4729 0.5512 0.1495 0.0681 Uiso 1.0 2 calc R
H3 H 0.4066 0.5442 0.2016 0.0682 Uiso 1.0 2 calc R
H4 H 0.4019 0.4360 0.2928 0.0595 Uiso 1.0 2 calc R
H5 H 0.4653 0.3704 0.3014 0.0590 Uiso 1.0 2 calc R
H6 H 0.5267 0.4750 0.3452 0.0594 Uiso 1.0 2 calc R
H7 H 0.3069 0.3838 0.1248 0.0564 Uiso 1.0 2 calc R
H8 H 0.3730 0.3848 0.0731 0.0564 Uiso 1.0 2 calc R
H9 H 0.3653 0.3145 0.1308 0.0564 Uiso 1.0 2 calc R
H10 H 0.6668 0.2898 0.3661 0.0564 Uiso 1.0 2 calc R
H11 H 0.7163 0.3956 0.3829 0.0563 Uiso 1.0 2 calc R
H12 H 0.5983 0.3495 0.3641 0.0559 Uiso 1.0 2 calc R
H13 H 0.4592 0.2545 0.2132 0.0536 Uiso 1.0 2 calc R
H14 H 0.4881 0.2399 0.1356 0.0535 Uiso 1.0 2 calc R
H15 H 0.5278 0.1947 0.2152 0.0540 Uiso 1.0 2 calc R
H16 H 0.7081 0.2589 0.2413 0.0445 Uiso 1.0 2 calc R
H17 H 0.6752 0.3070 0.1632 0.0439 Uiso 1.0 2 calc R
H18 H 0.7658 0.3638 0.2590 0.0444 Uiso 1.0 2 calc R
H19 H 0.5408 0.3589 0.0644 0.0295 Uiso 1.0 2 calc R
H20 H 0.5458 0.4578 0.0643 0.0297 Uiso 1.0 2 calc R
H21 H 0.6265 0.3536 -0.0193 0.0323 Uiso 1.0 2 calc R
H22 H 0.6328 0.3171 -0.1468 0.0501 Uiso 1.0 2 calc R
H23 H 0.6971 0.2645 -0.1698 0.0501 Uiso 1.0 2 calc R
H24 H 0.6694 0.2486 -0.0920 0.0501 Uiso 1.0 2 calc R
H25 H 0.8645 0.2877 0.0120 0.0642 Uiso 1.0 2 calc R
H26 H 0.8882 0.3017 -0.0682 0.0638 Uiso 1.0 2 calc R
H27 H 0.9481 0.3795 0.0202 0.0636 Uiso 1.0 2 calc R
H28 H 0.8890 0.4875 -0.0641 0.0463 Uiso 1.0 2 calc R
H29 H 0.8296 0.4112 -0.1534 0.0457 Uiso 1.0 2 calc R
H30 H 0.7679 0.4651 -0.1281 0.0460 Uiso 1.0 2 calc R
H31 H 0.9371 0.4999 0.0923 0.0370 Uiso 1.0 2 calc R
H32 H 1.0014 0.6225 0.2062 0.0349 Uiso 1.0 2 calc R
H33 H 0.9911 0.5670 0.2734 0.0348 Uiso 1.0 2 calc R
H34 H 0.8776 0.6767 0.0991 0.0580 Uiso 1.0 2 calc R
H35 H 0.7752 0.6750 0.1064 0.0574 Uiso 1.0 2 calc R
H36 H 0.8309 0.7531 0.0739 0.0576 Uiso 1.0 2 calc R
H37 H 1.0637 0.8714 0.2758 0.0685 Uiso 1.0 2 calc R
H38 H 1.0533 0.7933 0.2047 0.0683 Uiso 1.0 2 calc R
H39 H 1.0043 0.8672 0.1738 0.0678 Uiso 1.0 2 calc R
H40 H 0.8469 0.8703 0.1882 0.0648 Uiso 1.0 2 calc R
H41 H 0.7944 0.7984 0.2281 0.0645 Uiso 1.0 2 calc R
H42 H 0.9062 0.8745 0.2902 0.0647 Uiso 1.0 2 calc R
H43 H 1.1569 0.7103 0.3726 0.0525 Uiso 1.0 2 calc R
H44 H 1.1563 0.8047 0.3526 0.0523 Uiso 1.0 2 calc R
H45 H 1.2122 0.7978 0.4515 0.0526 Uiso 1.0 2 calc R
H46 H 1.0481 0.8796 0.3981 0.0510 Uiso 1.0 2 calc R
H47 H 0.9809 0.8272 0.4405 0.0514 Uiso 1.0 2 calc R
H48 H 1.1055 0.8681 0.4951 0.0508 Uiso 1.0 2 calc R
H49 H 1.1085 0.7218 0.5207 0.0386 Uiso 1.0 2 calc R
H50 H 0.9839 0.6789 0.4667 0.0383 Uiso 1.0 2 calc R
H51 H 1.0532 0.6343 0.4418 0.0379 Uiso 1.0 2 calc R
H52 H 0.4731 0.9346 0.4486 0.0553 Uiso 1.0 2 calc R
H53 H 0.4390 0.8828 0.3515 0.0555 Uiso 1.0 2 calc R
H54 H 0.3657 0.8511 0.3957 0.0553 Uiso 1.0 2 calc R
H55 H 0.5244 0.7620 0.5554 0.0473 Uiso 1.0 2 calc R
H56 H 0.5271 0.8620 0.5724 0.0473 Uiso 1.0 2 calc R
H57 H 0.4177 0.7807 0.5192 0.0469 Uiso 1.0 2 calc R
H58 H 0.3646 0.6952 0.3665 0.0403 Uiso 1.0 2 calc R
H59 H 0.4392 0.7222 0.3227 0.0406 Uiso 1.0 2 calc R
H60 H 0.4713 0.6765 0.4027 0.0398 Uiso 1.0 2 calc R
H61 H 0.6417 1.0218 0.3301 0.0507 Uiso 1.0 2 calc R
H62 H 0.5668 0.9914 0.3732 0.0506 Uiso 1.0 2 calc R
H63 H 0.6894 1.0435 0.4343 0.0507 Uiso 1.0 2 calc R
H64 H 0.8151 0.9688 0.4432 0.0445 Uiso 1.0 2 calc R
H65 H 0.7756 0.8687 0.3879 0.0443 Uiso 1.0 2 calc R
H66 H 0.7674 0.9472 0.3391 0.0440 Uiso 1.0 2 calc R
H67 H 0.5882 0.7853 0.2865 0.0423 Uiso 1.0 2 calc R
H68 H 0.5023 0.8279 0.2782 0.0423 Uiso 1.0 2 calc R
H69 H 0.5817 0.8661 0.2409 0.0422 Uiso 1.0 2 calc R
H70 H 0.7740 0.9959 0.5827 0.0297 Uiso 1.0 2 calc R
H71 H 0.6632 0.9868 0.5733 0.0287 Uiso 1.0 2 calc R
H72 H 0.7250 1.0259 0.7256 0.0350 Uiso 1.0 2 calc R
H73 H 0.6818 1.0696 0.9145 0.1780 Uiso 1.0 2 calc R
H74 H 0.6743 1.0672 0.8197 0.1782 Uiso 1.0 2 calc R
H75 H 0.6115 0.9800 0.8376 0.1781 Uiso 1.0 2 calc R
H76 H 0.8810 1.1166 0.9874 0.1078 Uiso 1.0 2 calc R
H77 H 0.9339 1.0604 0.9522 0.1080 Uiso 1.0 2 calc R
H78 H 0.8761 1.1178 0.8938 0.1083 Uiso 1.0 2 calc R
H79 H 0.7005 0.8945 0.9314 0.0788 Uiso 1.0 2 calc R
H80 H 0.8250 0.9266 0.9763 0.0791 Uiso 1.0 2 calc R
H81 H 0.7709 0.9841 1.0083 0.0791 Uiso 1.0 2 calc R
H82 H 0.7947 0.8410 0.8578 0.0370 Uiso 1.0 2 calc R
H83 H 0.7358 0.6854 0.7209 0.0417 Uiso 1.0 2 calc R
H84 H 0.8470 0.7398 0.8005 0.0421 Uiso 1.0 2 calc R
H85 H 0.8651 0.4948 0.7294 0.0708 Uiso 1.0 2 calc R
H86 H 0.9419 0.5933 0.7883 0.0709 Uiso 1.0 2 calc R
H87 H 0.8194 0.5638 0.7567 0.0712 Uiso 1.0 2 calc R
H88 H 0.9230 0.5924 0.5703 0.0618 Uiso 1.0 2 calc R
H89 H 1.0071 0.6107 0.6704 0.0617 Uiso 1.0 2 calc R
H90 H 0.9271 0.5115 0.6162 0.0615 Uiso 1.0 2 calc R
H91 H 0.7377 0.4690 0.5727 0.0553 Uiso 1.0 2 calc R
H92 H 0.6926 0.5398 0.5978 0.0558 Uiso 1.0 2 calc R
H93 H 0.7336 0.5499 0.5269 0.0557 Uiso 1.0 2 calc R
H94 H 1.1461 0.7978 0.8577 0.0606 Uiso 1.0 2 calc R
H95 H 1.0375 0.7497 0.8571 0.0608 Uiso 1.0 2 calc R
H96 H 1.0756 0.6970 0.8020 0.0605 Uiso 1.0 2 calc R
H97 H 1.1465 0.8377 0.7203 0.0596 Uiso 1.0 2 calc R
H98 H 1.0709 0.7392 0.6604 0.0599 Uiso 1.0 2 calc R
H99 H 1.0401 0.8231 0.6349 0.0595 Uiso 1.0 2 calc R
H100 H 0.9839 0.9087 0.7271 0.0428 Uiso 1.0 2 calc R
H101 H 0.9805 0.8784 0.8109 0.0430 Uiso 1.0 2 calc R
H102 H 1.0902 0.9232 0.8125 0.0438 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
P1 Mo1 P2 158.01(4) yes .
P1 Mo1 N1 78.46(7) yes .
P1 Mo1 N2 88.45(8) yes .
P1 Mo1 N4 89.31(7) yes .
P1 Mo1 N6 102.71(7) yes .
P2 Mo1 N1 79.58(7) yes .
P2 Mo1 N2 91.75(9) yes .
P2 Mo1 N4 89.83(8) yes .
P2 Mo1 N6 99.26(7) yes .
N1 Mo1 N2 87.41(12) yes .
N1 Mo1 N4 90.86(11) yes .
N1 Mo1 N6 178.58(10) yes .
N2 Mo1 N4 177.41(9) yes .
N2 Mo1 N6 91.82(12) yes .
N4 Mo1 N6 89.95(11) yes .
P3 Mo2 P4 158.01(4) yes .
P3 Mo2 N7 101.48(8) yes .
P3 Mo2 N8 79.22(8) yes .
P3 Mo2 N9 90.76(9) yes .
P3 Mo2 N11 88.05(9) yes .
P4 Mo2 N7 100.51(8) yes .
P4 Mo2 N8 78.79(8) yes .
P4 Mo2 N9 88.71(8) yes .
P4 Mo2 N11 91.30(8) yes .
N7 Mo2 N8 179.18(11) yes .
N7 Mo2 N9 91.01(11) yes .
N7 Mo2 N11 92.09(11) yes .
N8 Mo2 N9 88.56(11) yes .
N8 Mo2 N11 88.36(11) yes .
N9 Mo2 N11 176.85(13) yes .
Mo1 P1 C1 121.58(12) yes .
Mo1 P1 C5 120.67(10) yes .
Mo1 P1 C9 95.94(10) yes .
C1 P1 C5 107.71(17) yes .
C1 P1 C9 103.33(15) yes .
C5 P1 C9 103.15(16) yes .
Mo1 P2 C19 96.05(10) yes .
Mo1 P2 C20 120.70(12) yes .
Mo1 P2 C24 122.81(13) yes .
C19 P2 C20 103.19(19) yes .
C19 P2 C24 101.93(15) yes .
C20 P2 C24 107.18(14) yes .
Mo2 P3 C28 120.34(12) yes .
Mo2 P3 C32 122.18(14) yes .
Mo2 P3 C36 96.38(11) yes .
C28 P3 C32 107.99(15) yes .
C28 P3 C36 102.59(16) yes .
C32 P3 C36 102.47(14) yes .
Mo2 P4 C46 95.63(12) yes .
Mo2 P4 C47 122.76(10) yes .
Mo2 P4 C51 119.83(13) yes .
C46 P4 C47 101.89(19) yes .
C46 P4 C51 103.27(15) yes .
C47 P4 C51 108.34(18) yes .
Mo1 N1 C10 122.6(3) yes .
Mo1 N1 C18 120.58(15) yes .
C10 N1 C18 116.8(3) yes .
Mo1 N2 N3 176.5(3) yes .
Mo1 N4 N5 176.7(3) yes .
Mo1 N6 N7 177.6(2) yes .
Mo2 N7 N6 179.2(3) yes .
Mo2 N8 C37 121.2(2) yes .
Mo2 N8 C45 121.5(3) yes .
C37 N8 C45 117.3(3) yes .
Mo2 N9 N10 176.4(3) yes .
Mo2 N11 N12 176.0(3) yes .
P1 C1 C2 107.3(3) yes .
P1 C1 C3 109.6(3) yes .
P1 C1 C4 115.8(3) yes .
C2 C1 C3 106.8(4) yes .
C2 C1 C4 107.0(3) yes .
C3 C1 C4 109.9(3) yes .
P1 C5 C6 110.2(3) yes .
P1 C5 C7 114.0(3) yes .
P1 C5 C8 107.4(3) yes .
C6 C5 C7 107.9(3) yes .
C6 C5 C8 111.0(3) yes .
C7 C5 C8 106.3(3) yes .
P1 C9 C10 110.72(17) yes .
N1 C10 C9 116.5(3) yes .
N1 C10 C11 122.9(4) yes .
C9 C10 C11 120.6(3) yes .
C10 C11 C12 122.2(3) yes .
C11 C12 C13 125.0(2) yes .
C11 C12 C17 115.3(3) yes .
C13 C12 C17 119.6(4) yes .
C12 C13 C14 111.3(3) yes .
C12 C13 C15 110.6(3) yes .
C12 C13 C16 108.8(3) yes .
C14 C13 C15 109.5(3) yes .
C14 C13 C16 108.8(3) yes .
C15 C13 C16 107.7(4) yes .
C12 C17 C18 121.5(4) yes .
N1 C18 C17 121.3(3) yes .
N1 C18 C19 117.2(3) yes .
C17 C18 C19 121.4(4) yes .
P2 C19 C18 113.0(3) yes .
P2 C20 C21 107.1(3) yes .
P2 C20 C22 118.9(3) yes .
P2 C20 C23 109.2(3) yes .
C21 C20 C22 106.9(4) yes .
C21 C20 C23 106.3(3) yes .
C22 C20 C23 107.8(4) yes .
P2 C24 C25 114.8(3) yes .
P2 C24 C26 108.1(3) yes .
P2 C24 C27 107.67(19) yes .
C25 C24 C26 110.5(3) yes .
C25 C24 C27 108.6(3) yes .
C26 C24 C27 106.8(4) yes .
P3 C28 C29 114.7(3) yes .
P3 C28 C30 108.25(19) yes .
P3 C28 C31 108.8(3) yes .
C29 C28 C30 106.5(4) yes .
C29 C28 C31 109.7(3) yes .
C30 C28 C31 108.7(3) yes .
P3 C32 C33 115.7(3) yes .
P3 C32 C34 108.9(3) yes .
P3 C32 C35 107.9(3) yes .
C33 C32 C34 108.3(3) yes .
C33 C32 C35 108.9(3) yes .
C34 C32 C35 106.7(3) yes .
P3 C36 C37 111.3(2) yes .
N8 C37 C36 117.6(3) yes .
N8 C37 C38 121.8(3) yes .
C36 C37 C38 120.6(3) yes .
C37 C38 C39 121.6(4) yes .
C38 C39 C40 121.6(4) yes .
C38 C39 C44 115.3(4) yes .
C40 C39 C44 123.0(3) yes .
C39 C40 C41 111.2(3) yes .
C39 C40 C42 107.4(4) yes .
C39 C40 C43 111.8(4) yes .
C41 C40 C42 111.7(4) yes .
C41 C40 C43 108.1(5) yes .
C42 C40 C43 106.6(3) yes .
C39 C44 C45 122.2(3) yes .
N8 C45 C44 121.8(4) yes .
N8 C45 C46 116.8(3) yes .
C44 C45 C46 121.4(3) yes .
P4 C46 C45 111.5(3) yes .
P4 C47 C48 115.3(3) yes .
P4 C47 C49 108.9(3) yes .
P4 C47 C50 108.6(3) yes .
C48 C47 C49 108.7(4) yes .
C48 C47 C50 107.9(3) yes .
C49 C47 C50 107.2(3) yes .
P4 C51 C52 115.8(3) yes .
P4 C51 C53 110.0(2) yes .
P4 C51 C54 107.4(3) yes .
C52 C51 C53 108.2(4) yes .
C52 C51 C54 106.2(3) yes .
C53 C51 C54 109.0(3) yes .
C55 C55 C56 111.3(7) yes 2_655
C55 C56 C57 88.8(9) yes .
C55 C56 C58 139.6(12) yes .
C57 C56 C58 67.6(9) yes .
C56 C57 C58 49.9(8) yes .
C56 C58 C57 62.6(8) yes .
C1 C2 H1 108.897 no .
C1 C2 H2 109.927 no .
C1 C2 H3 109.669 no .
H1 C2 H2 109.450 no .
H1 C2 H3 109.442 no .
H2 C2 H3 109.440 no .
C1 C3 H4 110.187 no .
C1 C3 H5 109.351 no .
C1 C3 H6 108.954 no .
H4 C3 H5 109.444 no .
H4 C3 H6 109.443 no .
H5 C3 H6 109.445 no .
C1 C4 H7 110.218 no .
C1 C4 H8 109.409 no .
C1 C4 H9 108.870 no .
H7 C4 H8 109.436 no .
H7 C4 H9 109.447 no .
H8 C4 H9 109.445 no .
C5 C6 H10 109.203 no .
C5 C6 H11 108.655 no .
C5 C6 H12 110.634 no .
H10 C6 H11 109.443 no .
H10 C6 H12 109.445 no .
H11 C6 H12 109.441 no .
C5 C7 H13 109.954 no .
C5 C7 H14 109.601 no .
C5 C7 H15 108.949 no .
H13 C7 H14 109.441 no .
H13 C7 H15 109.442 no .
H14 C7 H15 109.439 no .
C5 C8 H16 109.363 no .
C5 C8 H17 110.020 no .
C5 C8 H18 109.117 no .
H16 C8 H17 109.442 no .
H16 C8 H18 109.441 no .
H17 C8 H18 109.443 no .
P1 C9 H19 118.184 no .
P1 C9 H20 118.329 no .
C10 C9 H19 100.254 no .
C10 C9 H20 100.791 no .
H19 C9 H20 105.755 no .
C10 C11 H21 119.208 no .
C12 C11 H21 118.613 no .
C13 C14 H22 109.708 no .
C13 C14 H23 109.747 no .
C13 C14 H24 109.045 no .
H22 C14 H23 109.445 no .
H22 C14 H24 109.441 no .
H23 C14 H24 109.441 no .
C13 C15 H25 108.550 no .
C13 C15 H26 110.056 no .
C13 C15 H27 109.893 no .
H25 C15 H26 109.436 no .
H25 C15 H27 109.442 no .
H26 C15 H27 109.446 no .
C13 C16 H28 109.457 no .
C13 C16 H29 109.824 no .
C13 C16 H30 109.221 no .
H28 C16 H29 109.439 no .
H28 C16 H30 109.443 no .
H29 C16 H30 109.443 no .
C12 C17 H31 119.350 no .
C18 C17 H31 119.191 no .
P2 C19 H32 118.746 no .
P2 C19 H33 118.265 no .
C18 C19 H32 99.395 no .
C18 C19 H33 98.874 no .
H32 C19 H33 105.256 no .
C20 C21 H34 108.015 no .
C20 C21 H35 110.723 no .
C20 C21 H36 109.756 no .
H34 C21 H35 109.444 no .
H34 C21 H36 109.434 no .
H35 C21 H36 109.443 no .
C20 C22 H37 109.102 no .
C20 C22 H38 108.365 no .
C20 C22 H39 111.023 no .
H37 C22 H38 109.438 no .
H37 C22 H39 109.447 no .
H38 C22 H39 109.442 no .
C20 C23 H40 110.077 no .
C20 C23 H41 109.857 no .
C20 C23 H42 108.562 no .
H40 C23 H41 109.445 no .
H40 C23 H42 109.447 no .
H41 C23 H42 109.435 no .
C24 C25 H43 109.324 no .
C24 C25 H44 110.219 no .
C24 C25 H45 108.958 no .
H43 C25 H44 109.445 no .
H43 C25 H45 109.438 no .
H44 C25 H45 109.441 no .
C24 C26 H46 109.369 no .
C24 C26 H47 109.396 no .
C24 C26 H48 109.738 no .
H46 C26 H47 109.443 no .
H46 C26 H48 109.437 no .
H47 C26 H48 109.444 no .
C24 C27 H49 109.281 no .
C24 C27 H50 109.760 no .
C24 C27 H51 109.461 no .
H49 C27 H50 109.438 no .
H49 C27 H51 109.442 no .
H50 C27 H51 109.445 no .
C28 C29 H52 109.952 no .
C28 C29 H53 109.124 no .
C28 C29 H54 109.419 no .
H52 C29 H53 109.448 no .
H52 C29 H54 109.443 no .
H53 C29 H54 109.440 no .
C28 C30 H55 109.010 no .
C28 C30 H56 109.218 no .
C28 C30 H57 110.271 no .
H55 C30 H56 109.440 no .
H55 C30 H57 109.448 no .
H56 C30 H57 109.438 no .
C28 C31 H58 109.367 no .
C28 C31 H59 109.615 no .
C28 C31 H60 109.510 no .
H58 C31 H59 109.442 no .
H58 C31 H60 109.449 no .
H59 C31 H60 109.444 no .
C32 C33 H61 109.691 no .
C32 C33 H62 109.886 no .
C32 C33 H63 108.934 no .
H61 C33 H62 109.438 no .
H61 C33 H63 109.434 no .
H62 C33 H63 109.443 no .
C32 C34 H64 109.234 no .
C32 C34 H65 109.580 no .
C32 C34 H66 109.690 no .
H64 C34 H65 109.437 no .
H64 C34 H66 109.445 no .
H65 C34 H66 109.440 no .
C32 C35 H67 108.789 no .
C32 C35 H68 110.370 no .
C32 C35 H69 109.343 no .
H67 C35 H68 109.438 no .
H67 C35 H69 109.443 no .
H68 C35 H69 109.441 no .
P3 C36 H70 118.356 no .
P3 C36 H71 118.711 no .
C37 C36 H70 99.174 no .
C37 C36 H71 100.668 no .
H70 C36 H71 105.568 no .
C37 C38 H72 119.280 no .
C39 C38 H72 119.134 no .
C40 C41 H73 110.316 no .
C40 C41 H74 110.274 no .
C40 C41 H75 107.898 no .
H73 C41 H74 109.445 no .
H73 C41 H75 109.436 no .
H74 C41 H75 109.446 no .
C40 C42 H76 108.831 no .
C40 C42 H77 111.761 no .
C40 C42 H78 107.878 no .
H76 C42 H77 109.448 no .
H76 C42 H78 109.437 no .
H77 C42 H78 109.447 no .
C40 C43 H79 109.660 no .
C40 C43 H80 109.067 no .
C40 C43 H81 109.761 no .
H79 C43 H80 109.447 no .
H79 C43 H81 109.448 no .
H80 C43 H81 109.443 no .
C39 C44 H82 118.847 no .
C45 C44 H82 118.934 no .
P4 C46 H83 118.778 no .
P4 C46 H84 118.449 no .
C45 C46 H83 100.015 no .
C45 C46 H84 99.591 no .
H83 C46 H84 105.405 no .
C47 C48 H85 109.465 no .
C47 C48 H86 110.055 no .
C47 C48 H87 108.979 no .
H85 C48 H86 109.436 no .
H85 C48 H87 109.448 no .
H86 C48 H87 109.443 no .
C47 C49 H88 108.921 no .
C47 C49 H89 109.737 no .
C47 C49 H90 109.845 no .
H88 C49 H89 109.440 no .
H88 C49 H90 109.442 no .
H89 C49 H90 109.440 no .
C47 C50 H91 110.073 no .
C47 C50 H92 109.294 no .
C47 C50 H93 109.128 no .
H91 C50 H92 109.441 no .
H91 C50 H93 109.443 no .
H92 C50 H93 109.446 no .
C51 C52 H94 110.775 no .
C51 C52 H95 108.638 no .
C51 C52 H96 109.069 no .
H94 C52 H95 109.447 no .
H94 C52 H96 109.438 no .
H95 C52 H96 109.453 no .
C51 C53 H97 110.263 no .
C51 C53 H98 109.174 no .
C51 C53 H99 109.072 no .
H97 C53 H98 109.440 no .
H97 C53 H99 109.438 no .
H98 C53 H99 109.438 no .
C51 C54 H100 109.599 no .
C51 C54 H101 109.517 no .
C51 C54 H102 109.368 no .
H100 C54 H101 109.453 no .
H100 C54 H102 109.447 no .
H101 C54 H102 109.443 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo1 P1 2.4629(8) yes .
Mo1 P2 2.4543(10) yes .
Mo1 N1 2.178(3) yes .
Mo1 N2 2.003(3) yes .
Mo1 N4 2.025(3) yes .
Mo1 N6 2.026(3) yes .
Mo2 P3 2.4531(10) yes .
Mo2 P4 2.4565(10) yes .
Mo2 N7 2.026(3) yes .
Mo2 N8 2.178(3) yes .
Mo2 N9 2.022(3) yes .
Mo2 N11 2.006(3) yes .
P1 C1 1.894(5) yes .
P1 C5 1.905(4) yes .
P1 C9 1.863(4) yes .
P2 C19 1.852(4) yes .
P2 C20 1.885(4) yes .
P2 C24 1.921(3) yes .
P3 C28 1.915(4) yes .
P3 C32 1.910(4) yes .
P3 C36 1.855(3) yes .
P4 C46 1.857(5) yes .
P4 C47 1.901(4) yes .
P4 C51 1.892(3) yes .
N1 C10 1.346(3) yes .
N1 C18 1.390(5) yes .
N2 N3 1.133(5) yes .
N4 N5 1.097(5) yes .
N6 N7 1.155(4) yes .
N8 C37 1.358(5) yes .
N8 C45 1.359(4) yes .
N9 N10 1.104(5) yes .
N11 N12 1.121(4) yes .
C1 C2 1.532(6) yes .
C1 C3 1.530(6) yes .
C1 C4 1.557(4) yes .
C5 C6 1.523(5) yes .
C5 C7 1.551(4) yes .
C5 C8 1.536(7) yes .
C9 C10 1.536(5) yes .
C10 C11 1.381(5) yes .
C11 C12 1.379(6) yes .
C12 C13 1.529(5) yes .
C12 C17 1.408(4) yes .
C13 C14 1.528(4) yes .
C13 C15 1.532(6) yes .
C13 C16 1.533(5) yes .
C17 C18 1.389(6) yes .
C18 C19 1.490(4) yes .
C20 C21 1.577(4) yes .
C20 C22 1.501(6) yes .
C20 C23 1.555(7) yes .
C24 C25 1.507(6) yes .
C24 C26 1.536(6) yes .
C24 C27 1.516(6) yes .
C28 C29 1.529(6) yes .
C28 C30 1.533(6) yes .
C28 C31 1.535(4) yes .
C32 C33 1.539(6) yes .
C32 C34 1.487(6) yes .
C32 C35 1.553(4) yes .
C36 C37 1.530(5) yes .
C37 C38 1.398(5) yes .
C38 C39 1.386(5) yes .
C39 C40 1.536(6) yes .
C39 C44 1.385(6) yes .
C40 C41 1.483(9) yes .
C40 C42 1.549(6) yes .
C40 C43 1.513(6) yes .
C44 C45 1.384(5) yes .
C45 C46 1.512(6) yes .
C47 C48 1.548(6) yes .
C47 C49 1.549(7) yes .
C47 C50 1.514(4) yes .
C51 C52 1.566(6) yes .
C51 C53 1.538(7) yes .
C51 C54 1.550(6) yes .
C55 C55 1.450(11) yes 2_655
C55 C56 1.691(16) yes .
C56 C57 1.504(13) yes .
C56 C58 1.296(18) yes .
C57 C58 1.566(18) yes .
C2 H1 0.960 no .
C2 H2 0.960 no .
C2 H3 0.960 no .
C3 H4 0.960 no .
C3 H5 0.960 no .
C3 H6 0.960 no .
C4 H7 0.960 no .
C4 H8 0.960 no .
C4 H9 0.960 no .
C6 H10 0.960 no .
C6 H11 0.960 no .
C6 H12 0.960 no .
C7 H13 0.960 no .
C7 H14 0.960 no .
C7 H15 0.960 no .
C8 H16 0.960 no .
C8 H17 0.960 no .
C8 H18 0.960 no .
C9 H19 0.970 no .
C9 H20 0.970 no .
C11 H21 0.930 no .
C14 H22 0.960 no .
C14 H23 0.960 no .
C14 H24 0.960 no .
C15 H25 0.960 no .
C15 H26 0.960 no .
C15 H27 0.960 no .
C16 H28 0.960 no .
C16 H29 0.960 no .
C16 H30 0.960 no .
C17 H31 0.930 no .
C19 H32 0.970 no .
C19 H33 0.970 no .
C21 H34 0.960 no .
C21 H35 0.960 no .
C21 H36 0.960 no .
C22 H37 0.960 no .
C22 H38 0.960 no .
C22 H39 0.960 no .
C23 H40 0.960 no .
C23 H41 0.960 no .
C23 H42 0.960 no .
C25 H43 0.960 no .
C25 H44 0.960 no .
C25 H45 0.960 no .
C26 H46 0.960 no .
C26 H47 0.960 no .
C26 H48 0.960 no .
C27 H49 0.960 no .
C27 H50 0.960 no .
C27 H51 0.960 no .
C29 H52 0.960 no .
C29 H53 0.960 no .
C29 H54 0.960 no .
C30 H55 0.960 no .
C30 H56 0.960 no .
C30 H57 0.960 no .
C31 H58 0.960 no .
C31 H59 0.960 no .
C31 H60 0.960 no .
C33 H61 0.960 no .
C33 H62 0.960 no .
C33 H63 0.960 no .
C34 H64 0.960 no .
C34 H65 0.960 no .
C34 H66 0.960 no .
C35 H67 0.960 no .
C35 H68 0.960 no .
C35 H69 0.960 no .
C36 H70 0.970 no .
C36 H71 0.970 no .
C38 H72 0.930 no .
C41 H73 0.960 no .
C41 H74 0.960 no .
C41 H75 0.960 no .
C42 H76 0.960 no .
C42 H77 0.960 no .
C42 H78 0.960 no .
C43 H79 0.960 no .
C43 H80 0.960 no .
C43 H81 0.960 no .
C44 H82 0.930 no .
C46 H83 0.970 no .
C46 H84 0.970 no .
C48 H85 0.960 no .
C48 H86 0.960 no .
C48 H87 0.960 no .
C49 H88 0.960 no .
C49 H89 0.960 no .
C49 H90 0.960 no .
C50 H91 0.960 no .
C50 H92 0.960 no .
C50 H93 0.960 no .
C52 H94 0.960 no .
C52 H95 0.960 no .
C52 H96 0.960 no .
C53 H97 0.960 no .
C53 H98 0.960 no .
C53 H99 0.960 no .
C54 H100 0.960 no .
C54 H101 0.960 no .
C54 H102 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N1 C8 3.384(5) no .
N1 C12 2.847(5) no .
N1 C21 3.434(5) no .
N2 C2 3.049(6) no .
N2 C9 3.213(4) no .
N2 C10 3.380(5) no .
N2 C20 3.503(5) no .
N2 C21 3.302(6) no .
N2 C23 3.337(5) no .
N3 C2 3.160(6) no .
N3 C21 3.409(6) no .
N3 C23 3.433(5) no .
N4 C5 3.450(4) no .
N4 C6 3.354(5) no .
N4 C8 3.339(4) no .
N4 C18 3.509(5) no .
N4 C19 3.344(5) no .
N4 C27 3.038(4) no .
N5 C6 3.277(5) no .
N5 C8 3.398(4) no .
N5 C27 3.171(5) no .
N5 C49 3.563(5) no .
N8 C30 3.435(4) no .
N8 C39 2.839(5) no .
N8 C54 3.348(5) no .
N9 C28 3.477(5) no .
N9 C30 3.371(6) no .
N9 C31 3.294(5) no .
N9 C45 3.413(4) no .
N9 C46 3.233(4) no .
N9 C50 3.086(6) no .
N10 C30 3.441(6) no .
N10 C31 3.319(5) no .
N10 C50 3.213(6) no .
N11 C34 3.072(4) no .
N11 C36 3.235(5) no .
N11 C37 3.385(6) no .
N11 C51 3.472(5) no .
N11 C53 3.359(5) no .
N11 C54 3.305(4) no .
N12 C34 3.218(4) no .
N12 C53 3.372(6) no .
N12 C54 3.362(5) no .
C1 C7 3.343(6) no .
C2 C9 3.529(7) no .
C3 C5 3.340(7) no .
C3 C6 3.276(7) no .
C3 C7 3.569(7) no .
C4 C7 3.303(7) no .
C4 C9 3.195(6) no .
C7 C9 3.461(6) no .
C8 C9 3.144(5) no .
C8 C10 3.138(5) no .
C10 C17 2.719(6) no .
C11 C14 2.891(6) no .
C11 C16 3.564(6) no .
C11 C18 2.724(4) no .
C15 C17 3.015(6) no .
C16 C17 3.083(5) no .
C18 C21 3.173(6) no .
C19 C21 3.130(6) no .
C19 C22 3.543(6) no .
C19 C25 3.167(4) no .
C19 C27 3.480(5) no .
C20 C25 3.586(5) no .
C20 C26 3.352(5) no .
C22 C24 3.369(6) no .
C22 C25 3.281(6) no .
C22 C26 3.577(6) no .
C23 C26 3.398(5) no .
C28 C35 3.342(6) no .
C29 C32 3.341(6) no .
C29 C33 3.279(6) no .
C29 C35 3.512(7) no .
C29 C36 3.492(4) no .
C30 C36 3.131(5) no .
C30 C37 3.172(4) no .
C31 C35 3.350(6) no .
C33 C36 3.189(5) no .
C34 C36 3.530(6) no .
C37 C44 2.711(5) no .
C38 C41 2.976(9) no .
C38 C42 3.197(5) no .
C38 C45 2.717(6) no .
C42 C44 3.434(6) no .
C43 C44 2.884(7) no .
C45 C51 3.579(6) no .
C45 C54 3.111(5) no .
C46 C48 3.152(7) no .
C46 C50 3.516(5) no .
C46 C52 3.508(6) no .
C46 C54 3.136(5) no .
C47 C52 3.378(4) no .
C48 C52 3.319(5) no .
C49 C51 3.337(5) no .
C49 C52 3.551(5) no .
C49 C53 3.340(5) no .
C55 C57 2.221(17) no 2_655
C55 C58 3.450(15) no 2_655
N3 C58 3.473(12) no 2_665
N5 N5 3.343(4) no 2_766
N5 C49 3.210(7) no 2_766
N10 N10 3.313(5) no 2_666
N10 C3 3.326(6) no 2_666
C3 N10 3.326(6) no 2_666
C14 C35 3.529(4) no 2_665
C16 C48 3.574(6) no 1_554
C35 C14 3.529(4) no 2_665
C48 C16 3.574(6) no 1_556
C49 N5 3.210(7) no 2_766
C58 N3 3.473(12) no 2_665
Mo1 H1 3.2570 no .
Mo1 H18 3.4750 no .
Mo1 H20 3.5164 no .
Mo1 H33 3.5201 no .
Mo1 H35 3.4206 no .
Mo1 H41 3.5357 no .
Mo1 H50 3.3180 no .
Mo2 H55 3.4910 no .
Mo2 H60 3.5912 no .
Mo2 H65 3.2983 no .
Mo2 H70 3.5207 no .
Mo2 H83 3.5005 no .
Mo2 H93 3.3402 no .
Mo2 H100 3.4239 no .
P1 H1 2.8430 no .
P1 H2 2.9139 no .
P1 H5 2.9627 no .
P1 H6 2.8792 no .
P1 H8 3.0468 no .
P1 H9 3.1014 no .
P1 H11 2.8845 no .
P1 H12 3.0049 no .
P1 H13 3.0813 no .
P1 H14 3.0183 no .
P1 H17 2.8987 no .
P1 H18 2.8894 no .
P2 H34 2.9450 no .
P2 H35 2.8653 no .
P2 H37 3.1013 no .
P2 H38 3.0399 no .
P2 H41 2.8641 no .
P2 H42 2.9981 no .
P2 H43 3.0410 no .
P2 H44 3.0399 no .
P2 H46 2.9630 no .
P2 H47 2.8730 no .
P2 H50 2.8531 no .
P2 H51 2.9381 no .
P3 H52 3.0488 no .
P3 H53 3.0511 no .
P3 H55 2.8894 no .
P3 H56 2.9278 no .
P3 H59 2.9570 no .
P3 H60 2.9045 no .
P3 H62 3.0622 no .
P3 H63 3.0836 no .
P3 H64 2.9371 no .
P3 H65 2.8370 no .
P3 H67 2.8860 no .
P3 H68 2.9594 no .
P4 H86 3.0654 no .
P4 H87 3.0675 no .
P4 H88 2.8968 no .
P4 H89 2.9638 no .
P4 H92 2.9198 no .
P4 H93 2.8630 no .
P4 H95 3.0494 no .
P4 H96 3.0996 no .
P4 H98 2.9551 no .
P4 H99 2.9117 no .
P4 H100 2.8845 no .
P4 H101 2.9099 no .
N1 H17 3.0986 no .
N1 H18 2.9319 no .
N1 H19 3.1287 no .
N1 H20 2.8239 no .
N1 H21 3.2184 no .
N1 H31 3.2527 no .
N1 H32 3.1313 no .
N1 H33 2.8191 no .
N1 H34 3.2528 no .
N1 H35 2.8903 no .
N2 H1 2.7118 no .
N2 H2 2.5955 no .
N2 H20 2.8965 no .
N2 H35 2.4845 no .
N2 H41 2.5219 no .
N2 H67 3.5220 no .
N3 H1 3.0105 no .
N3 H2 2.4667 no .
N3 H20 3.0493 no .
N3 H35 2.5633 no .
N3 H41 2.5937 no .
N3 H67 3.3171 no .
N4 H11 2.5470 no .
N4 H18 2.5357 no .
N4 H33 3.0466 no .
N4 H50 2.5835 no .
N4 H51 2.6929 no .
N4 H88 3.2184 no .
N5 H11 2.4147 no .
N5 H18 2.5622 no .
N5 H33 3.3544 no .
N5 H50 2.8352 no .
N5 H51 2.6317 no .
N5 H88 2.8938 no .
N5 H90 3.3551 no .
N6 H1 2.8503 no .
N6 H6 3.5088 no .
N6 H47 3.3468 no .
N6 H50 2.9829 no .
N6 H65 3.3088 no .
N6 H93 3.2303 no .
N7 H1 3.2639 no .
N7 H47 3.4008 no .
N7 H50 3.3304 no .
N7 H65 2.9225 no .
N7 H67 3.4725 no .
N7 H88 3.5210 no .
N7 H93 2.8981 no .
N8 H55 2.9251 no .
N8 H56 3.2081 no .
N8 H70 2.8358 no .
N8 H71 3.1449 no .
N8 H72 3.2338 no .
N8 H82 3.2219 no .
N8 H83 2.8118 no .
N8 H84 3.1203 no .
N8 H100 2.8715 no .
N8 H101 3.0883 no .
N9 H6 3.5753 no .
N9 H55 2.5647 no .
N9 H60 2.4682 no .
N9 H83 2.9112 no .
N9 H92 2.6286 no .
N9 H93 2.7518 no .
N10 H6 3.3625 no .
N10 H55 2.5946 no .
N10 H60 2.4356 no .
N10 H83 3.0911 no .
N10 H92 2.5313 no .
N10 H93 3.0449 no .
N11 H47 3.1336 no .
N11 H64 2.6694 no .
N11 H65 2.6866 no .
N11 H70 2.9268 no .
N11 H99 2.5508 no .
N11 H100 2.4867 no .
N12 H47 2.9723 no .
N12 H48 3.4409 no .
N12 H64 2.5761 no .
N12 H65 3.0011 no .
N12 H70 3.1145 no .
N12 H99 2.5083 no .
N12 H100 2.5021 no .
C1 H12 3.3082 no .
C1 H13 2.9617 no .
C1 H14 3.4638 no .
C1 H19 3.3547 no .
C1 H20 3.1075 no .
C2 H4 2.6303 no .
C2 H5 3.2979 no .
C2 H6 2.6260 no .
C2 H7 2.6383 no .
C2 H8 2.6841 no .
C2 H9 3.3154 no .
C2 H20 3.3085 no .
C3 H1 2.6255 no .
C3 H2 3.3015 no .
C3 H3 2.6214 no .
C3 H7 2.7117 no .
C3 H8 3.3523 no .
C3 H9 2.7065 no .
C3 H12 2.5813 no .
C3 H13 2.9405 no .
C4 H1 3.3210 no .
C4 H2 2.6676 no .
C4 H3 2.6410 no .
C4 H4 2.6857 no .
C4 H5 2.7291 no .
C4 H6 3.3534 no .
C4 H13 2.8243 no .
C4 H14 3.1185 no .
C4 H19 3.2026 no .
C4 H20 3.2187 no .
C5 H5 2.9070 no .
C5 H6 3.5044 no .
C5 H9 3.3231 no .
C5 H19 3.0061 no .
C6 H5 2.7230 no .
C6 H6 3.1631 no .
C6 H13 2.6580 no .
C6 H14 3.3194 no .
C6 H15 2.6616 no .
C6 H16 2.7005 no .
C6 H17 3.3488 no .
C6 H18 2.7045 no .
C7 H5 2.9150 no .
C7 H9 2.5892 no .
C7 H10 2.6597 no .
C7 H11 3.3181 no .
C7 H12 2.6634 no .
C7 H16 2.6157 no .
C7 H17 2.6610 no .
C7 H18 3.3110 no .
C7 H19 3.1140 no .
C8 H10 2.6633 no .
C8 H11 2.7259 no .
C8 H12 3.3545 no .
C8 H13 3.3142 no .
C8 H14 2.6528 no .
C8 H15 2.6159 no .
C8 H19 3.0864 no .
C9 H2 3.1511 no .
C9 H8 2.7433 no .
C9 H9 3.3941 no .
C9 H14 3.0254 no .
C9 H17 2.6529 no .
C9 H18 3.3836 no .
C9 H21 2.6676 no .
C10 H17 2.5315 no .
C10 H18 3.0719 no .
C10 H35 3.4881 no .
C11 H17 2.9065 no .
C11 H19 2.4671 no .
C11 H20 2.8170 no .
C11 H22 2.7634 no .
C11 H24 2.8188 no .
C11 H30 3.4492 no .
C11 H31 3.2022 no .
C12 H22 2.7071 no .
C12 H23 3.3488 no .
C12 H24 2.7048 no .
C12 H25 2.6901 no .
C12 H26 3.3474 no .
C12 H27 2.7011 no .
C12 H28 2.6660 no .
C12 H29 3.3250 no .
C12 H30 2.6614 no .
C13 H21 2.7364 no .
C13 H31 2.6713 no .
C14 H21 2.5234 no .
C14 H25 2.6858 no .
C14 H26 2.6646 no .
C14 H27 3.3315 no .
C14 H28 3.3211 no .
C14 H29 2.6587 no .
C14 H30 2.6742 no .
C15 H22 3.3312 no .
C15 H23 2.6631 no .
C15 H24 2.6882 no .
C15 H28 2.6458 no .
C15 H29 2.6527 no .
C15 H30 3.3100 no .
C15 H31 2.8073 no .
C16 H22 2.6705 no .
C16 H23 2.6668 no .
C16 H24 3.3193 no .
C16 H25 3.3053 no .
C16 H26 2.6626 no .
C16 H27 2.6477 no .
C16 H31 2.9571 no .
C17 H21 3.2024 no .
C17 H25 3.2316 no .
C17 H27 2.7206 no .
C17 H28 2.7852 no .
C17 H30 3.3481 no .
C17 H32 2.4231 no .
C17 H33 2.7684 no .
C17 H34 3.0078 no .
C18 H18 3.5305 no .
C18 H34 2.6508 no .
C18 H35 3.0115 no .
C19 H31 2.6602 no .
C19 H34 2.6885 no .
C19 H35 3.2858 no .
C19 H38 3.1313 no .
C19 H43 2.7400 no .
C19 H44 3.3403 no .
C19 H51 3.0966 no .
C20 H32 2.9885 no .
C20 H44 3.1847 no .
C20 H46 2.9204 no .
C20 H47 3.5308 no .
C21 H32 3.0641 no .
C21 H37 3.3167 no .
C21 H38 2.6589 no .
C21 H39 2.6156 no .
C21 H40 2.6453 no .
C21 H41 2.7075 no .
C21 H42 3.3426 no .
C22 H32 3.2274 no .
C22 H34 2.6442 no .
C22 H35 3.3143 no .
C22 H36 2.6372 no .
C22 H40 2.6446 no .
C22 H41 3.3037 no .
C22 H42 2.6477 no .
C22 H44 2.5346 no .
C22 H46 2.9159 no .
C23 H34 3.3347 no .
C23 H35 2.7161 no .
C23 H36 2.6565 no .
C23 H37 2.6446 no .
C23 H38 3.3037 no .
C23 H39 2.6477 no .
C23 H46 2.8548 no .
C23 H47 3.2803 no .
C23 H65 3.4516 no .
C23 H66 3.3655 no .
C24 H32 3.3408 no .
C24 H33 3.0729 no .
C24 H37 3.0021 no .
C24 H38 3.4494 no .
C24 H42 3.4182 no .
C25 H32 3.1718 no .
C25 H33 3.2026 no .
C25 H37 2.8536 no .
C25 H38 3.0476 no .
C25 H46 2.6934 no .
C25 H47 3.3235 no .
C25 H48 2.6818 no .
C25 H49 2.6333 no .
C25 H50 3.2912 no .
C25 H51 2.6316 no .
C26 H37 2.9395 no .
C26 H42 2.7217 no .
C26 H43 3.3277 no .
C26 H44 2.7138 no .
C26 H45 2.6494 no .
C26 H49 2.6061 no .
C26 H50 2.6282 no .
C26 H51 3.2919 no .
C26 H99 3.4497 no .
C27 H33 3.2327 no .
C27 H43 2.6269 no .
C27 H44 3.2960 no .
C27 H45 2.6252 no .
C27 H46 3.2875 no .
C27 H47 2.6278 no .
C27 H48 2.6181 no .
C27 H88 3.3244 no .
C27 H98 3.2348 no .
C27 H99 3.5032 no .
C28 H62 3.2666 no .
C28 H67 3.5247 no .
C28 H68 2.8971 no .
C28 H71 2.9958 no .
C29 H55 3.2918 no .
C29 H56 2.6343 no .
C29 H57 2.6202 no .
C29 H58 2.6597 no .
C29 H59 2.7092 no .
C29 H60 3.3336 no .
C29 H62 2.5354 no .
C29 H68 2.8470 no .
C29 H71 3.1627 no .
C30 H52 2.6323 no .
C30 H53 3.2934 no .
C30 H54 2.6180 no .
C30 H58 2.6621 no .
C30 H59 3.3276 no .
C30 H60 2.6747 no .
C30 H71 3.0524 no .
C31 H52 3.3382 no .
C31 H53 2.6919 no .
C31 H54 2.6663 no .
C31 H55 2.6652 no .
C31 H56 3.3251 no .
C31 H57 2.6779 no .
C31 H67 3.2338 no .
C31 H68 2.8037 no .
C32 H52 3.4661 no .
C32 H53 2.9274 no .
C32 H59 3.3716 no .
C32 H70 3.0889 no .
C32 H71 3.3472 no .
C33 H52 3.0905 no .
C33 H53 2.7928 no .
C33 H64 2.6246 no .
C33 H65 3.2946 no .
C33 H66 2.6216 no .
C33 H67 3.3408 no .
C33 H68 2.7276 no .
C33 H69 2.6695 no .
C33 H70 3.2208 no .
C33 H71 3.1967 no .
C34 H41 3.4907 no .
C34 H42 3.4108 no .
C34 H61 2.6346 no .
C34 H62 3.2868 no .
C34 H63 2.6317 no .
C34 H67 2.6082 no .
C34 H68 3.2805 no .
C34 H69 2.6126 no .
C34 H70 3.3124 no .
C35 H53 2.8424 no .
C35 H59 2.6380 no .
C35 H61 2.6642 no .
C35 H62 2.7243 no .
C35 H63 3.3443 no .
C35 H64 3.2851 no .
C35 H65 2.6219 no .
C35 H66 2.5865 no .
C36 H52 3.0906 no .
C36 H55 3.3241 no .
C36 H56 2.6551 no .
C36 H62 3.3265 no .
C36 H63 2.7884 no .
C36 H64 3.1674 no .
C36 H72 2.6802 no .
C37 H55 3.0395 no .
C37 H56 2.6151 no .
C37 H100 3.4377 no .
C38 H56 2.9957 no .
C38 H70 2.7954 no .
C38 H71 2.4785 no .
C38 H74 2.6750 no .
C38 H75 3.1657 no .
C38 H77 3.4860 no .
C38 H78 2.9253 no .
C38 H82 3.1879 no .
C39 H73 3.3265 no .
C39 H74 2.6604 no .
C39 H75 2.6703 no .
C39 H76 3.3183 no .
C39 H77 2.6719 no .
C39 H78 2.6560 no .
C39 H79 2.7205 no .
C39 H80 2.6949 no .
C39 H81 3.3508 no .
C40 H72 2.6904 no .
C40 H82 2.7126 no .
C41 H72 2.7316 no .
C41 H76 2.6890 no .
C41 H77 3.3421 no .
C41 H78 2.6797 no .
C41 H79 2.6209 no .
C41 H80 3.2558 no .
C41 H81 2.6001 no .
C42 H72 3.1739 no .
C42 H73 2.6856 no .
C42 H74 2.7226 no .
C42 H75 3.3257 no .
C42 H79 3.3011 no .
C42 H80 2.6006 no .
C42 H81 2.6345 no .
C42 H82 3.5659 no .
C43 H73 2.6024 no .
C43 H74 3.2705 no .
C43 H75 2.5814 no .
C43 H76 2.6100 no .
C43 H77 2.6748 no .
C43 H78 3.2811 no .
C43 H82 2.5179 no .
C44 H72 3.1895 no .
C44 H77 3.2746 no .
C44 H79 2.8912 no .
C44 H80 2.6827 no .
C44 H83 2.8003 no .
C44 H84 2.4445 no .
C44 H101 2.8833 no .
C45 H55 3.5080 no .
C45 H100 3.0284 no .
C45 H101 2.5218 no .
C46 H82 2.6650 no .
C46 H86 3.3039 no .
C46 H87 2.7373 no .
C46 H92 3.1345 no .
C46 H95 3.0822 no .
C46 H100 3.3554 no .
C46 H101 2.6587 no .
C47 H83 3.0820 no .
C47 H84 3.3179 no .
C47 H95 3.4813 no .
C47 H96 2.9945 no .
C47 H98 3.3437 no .
C48 H83 3.1933 no .
C48 H84 3.1399 no .
C48 H88 3.3448 no .
C48 H89 2.7171 no .
C48 H90 2.6750 no .
C48 H91 2.6337 no .
C48 H92 2.6608 no .
C48 H93 3.3119 no .
C48 H95 3.1112 no .
C48 H96 2.8578 no .
C49 H50 3.5143 no .
C49 H85 2.6651 no .
C49 H86 2.7251 no .
C49 H87 3.3453 no .
C49 H91 2.6331 no .
C49 H92 3.3065 no .
C49 H93 2.6331 no .
C49 H96 2.9042 no .
C49 H98 2.6200 no .
C50 H83 3.2984 no .
C50 H85 2.6459 no .
C50 H86 3.3122 no .
C50 H87 2.6483 no .
C50 H88 2.6380 no .
C50 H89 3.3027 no .
C50 H90 2.6380 no .
C51 H84 3.0051 no .
C51 H86 3.2833 no .
C51 H88 3.5084 no .
C51 H89 2.9001 no .
C52 H84 3.1687 no .
C52 H86 2.5801 no .
C52 H89 2.8770 no .
C52 H97 2.6563 no .
C52 H98 2.7164 no .
C52 H99 3.3466 no .
C52 H100 3.3355 no .
C52 H101 2.6773 no .
C52 H102 2.6291 no .
C53 H49 3.2158 no .
C53 H50 3.4722 no .
C53 H88 3.2118 no .
C53 H89 2.8016 no .
C53 H94 2.6991 no .
C53 H95 3.3394 no .
C53 H96 2.6928 no .
C53 H100 2.6969 no .
C53 H101 3.3449 no .
C53 H102 2.6842 no .
C54 H84 3.0914 no .
C54 H94 2.6581 no .
C54 H95 2.6657 no .
C54 H96 3.3293 no .
C54 H97 2.6973 no .
C54 H98 3.3449 no .
C54 H99 2.6844 no .
H1 H4 2.8955 no .
H1 H5 3.5065 no .
H1 H6 2.4299 no .
H1 H7 3.5198 no .
H1 H8 3.5628 no .
H1 H59 3.2585 no .
H1 H60 3.3607 no .
H1 H67 2.9943 no .
H2 H4 3.5136 no .
H2 H6 3.5104 no .
H2 H7 2.9080 no .
H2 H8 2.5122 no .
H2 H9 3.5536 no .
H2 H20 2.6968 no .
H3 H4 2.4301 no .
H3 H5 3.5035 no .
H3 H6 2.8879 no .
H3 H7 2.4347 no .
H3 H8 2.9473 no .
H3 H9 3.5074 no .
H3 H59 3.1077 no .
H3 H60 3.4232 no .
H4 H7 2.5179 no .
H4 H8 3.5634 no .
H4 H9 2.9497 no .
H4 H12 3.3853 no .
H4 H13 3.5216 no .
H5 H7 3.0157 no .
H5 H8 3.5959 no .
H5 H9 2.5588 no .
H5 H10 3.3854 no .
H5 H11 3.2634 no .
H5 H12 1.9517 no .
H5 H13 2.2077 no .
H5 H14 3.5213 no .
H5 H15 3.5420 no .
H6 H7 3.5747 no .
H6 H9 3.5890 no .
H6 H11 3.2500 no .
H6 H12 2.4937 no .
H6 H13 3.5794 no .
H6 H93 3.1029 no .
H7 H13 3.4576 no .
H8 H13 3.3909 no .
H8 H14 3.2403 no .
H8 H19 2.6949 no .
H8 H20 2.5692 no .
H9 H13 2.0461 no .
H9 H14 2.4167 no .
H9 H15 3.4207 no .
H9 H19 3.1842 no .
H10 H13 2.9286 no .
H10 H14 3.5382 no .
H10 H15 2.4778 no .
H10 H16 2.4876 no .
H10 H17 3.5443 no .
H10 H18 2.9239 no .
H11 H13 3.5357 no .
H11 H15 3.5384 no .
H11 H16 3.0142 no .
H11 H17 3.5917 no .
H11 H18 2.5588 no .
H11 H91 3.1782 no .
H11 H93 3.1592 no .
H12 H13 2.4779 no .
H12 H14 3.5410 no .
H12 H15 2.9353 no .
H12 H16 3.5618 no .
H12 H18 3.5957 no .
H12 H91 3.2799 no .
H12 H93 3.4263 no .
H13 H16 3.4962 no .
H13 H17 3.5484 no .
H13 H19 3.5902 no .
H14 H16 2.8941 no .
H14 H17 2.4844 no .
H14 H18 3.5408 no .
H14 H19 2.4582 no .
H15 H16 2.3966 no .
H15 H17 2.9061 no .
H15 H18 3.4916 no .
H17 H19 2.4231 no .
H17 H20 3.5941 no .
H17 H21 3.1009 no .
H18 H19 3.5562 no .
H19 H21 2.2844 no .
H20 H21 2.8758 no .
H21 H22 2.2396 no .
H21 H23 3.4698 no .
H21 H24 2.3575 no .
H21 H30 3.5714 no .
H22 H25 3.5640 no .
H22 H26 3.5396 no .
H22 H28 3.5514 no .
H22 H29 2.9294 no .
H22 H30 2.4990 no .
H23 H25 2.9480 no .
H23 H26 2.4706 no .
H23 H27 3.5361 no .
H23 H28 3.5389 no .
H23 H29 2.4784 no .
H23 H30 2.9526 no .
H24 H25 2.5202 no .
H24 H26 2.9453 no .
H24 H27 3.5686 no .
H24 H29 3.5364 no .
H24 H30 3.5475 no .
H25 H28 3.5184 no .
H25 H29 3.5314 no .
H25 H31 3.1799 no .
H26 H28 2.9321 no .
H26 H29 2.4817 no .
H26 H30 3.5406 no .
H27 H28 2.4584 no .
H27 H29 2.9185 no .
H27 H30 3.5269 no .
H27 H31 2.2484 no .
H28 H31 2.4232 no .
H30 H31 3.4055 no .
H31 H32 2.2559 no .
H31 H33 2.8427 no .
H31 H34 3.1718 no .
H32 H34 2.4149 no .
H32 H35 3.4514 no .
H32 H38 2.5984 no .
H32 H43 2.6822 no .
H32 H44 3.1315 no .
H33 H43 2.5736 no .
H33 H44 3.5988 no .
H33 H51 2.6130 no .
H34 H37 3.5381 no .
H34 H38 2.4703 no .
H34 H39 2.8721 no .
H34 H40 3.5153 no .
H34 H41 3.5858 no .
H35 H38 3.5364 no .
H35 H39 3.5025 no .
H35 H40 2.9434 no .
H35 H41 2.5664 no .
H36 H37 3.5100 no .
H36 H38 2.9323 no .
H36 H39 2.4166 no .
H36 H40 2.4360 no .
H36 H41 2.9585 no .
H36 H42 3.5258 no .
H37 H40 2.9159 no .
H37 H41 3.5229 no .
H37 H42 2.4622 no .
H37 H43 3.4733 no .
H37 H44 2.0744 no .
H37 H45 3.4335 no .
H37 H46 2.1868 no .
H37 H47 3.5599 no .
H37 H48 3.5304 no .
H38 H40 3.5228 no .
H38 H42 3.5252 no .
H38 H43 3.2375 no .
H38 H44 2.2884 no .
H38 H46 3.4802 no .
H39 H40 2.4620 no .
H39 H41 3.5252 no .
H39 H42 2.9215 no .
H39 H44 3.3820 no .
H39 H46 3.5717 no .
H40 H46 3.5209 no .
H40 H66 3.4956 no .
H41 H46 3.3987 no .
H41 H47 3.3914 no .
H41 H65 2.9906 no .
H41 H66 3.0937 no .
H41 H67 3.5530 no .
H42 H46 2.1067 no .
H42 H47 2.6109 no .
H42 H48 3.5370 no .
H42 H65 3.0292 no .
H42 H66 2.9763 no .
H43 H46 3.5768 no .
H43 H48 3.5447 no .
H43 H49 2.9011 no .
H43 H50 3.5053 no .
H43 H51 2.4394 no .
H44 H46 2.5550 no .
H44 H47 3.5829 no .
H44 H48 2.9928 no .
H44 H49 3.5146 no .
H44 H51 3.5134 no .
H45 H46 2.9316 no .
H45 H47 3.5221 no .
H45 H48 2.4735 no .
H45 H49 2.4394 no .
H45 H50 3.5040 no .
H45 H51 2.8980 no .
H46 H49 3.4851 no .
H46 H50 3.5100 no .
H47 H49 2.8836 no .
H47 H50 2.4431 no .
H47 H51 3.5131 no .
H47 H65 3.0773 no .
H47 H99 3.0631 no .
H48 H49 2.4092 no .
H48 H50 2.8931 no .
H48 H51 3.4988 no .
H48 H99 3.0020 no .
H49 H88 3.4009 no .
H49 H97 3.4383 no .
H49 H98 2.6705 no .
H49 H99 3.0596 no .
H50 H88 2.6306 no .
H50 H98 2.9278 no .
H50 H99 3.1211 no .
H51 H88 3.4749 no .
H52 H55 3.5173 no .
H52 H56 2.4502 no .
H52 H57 2.8877 no .
H52 H58 3.5360 no .
H52 H59 3.5878 no .
H52 H62 2.3245 no .
H52 H63 3.3037 no .
H52 H68 3.4597 no .
H52 H71 2.5385 no .
H53 H56 3.5141 no .
H53 H57 3.5029 no .
H53 H58 2.9384 no .
H53 H59 2.5437 no .
H53 H60 3.5736 no .
H53 H61 3.3650 no .
H53 H62 2.0283 no .
H53 H63 3.4299 no .
H53 H67 3.4887 no .
H53 H68 2.1048 no .
H53 H69 3.4167 no .
H54 H55 3.4933 no .
H54 H56 2.9035 no .
H54 H57 2.4197 no .
H54 H58 2.4632 no .
H54 H59 2.9682 no .
H54 H60 3.5332 no .
H54 H62 3.3671 no .
H54 H68 3.4551 no .
H55 H58 2.9300 no .
H55 H59 3.5445 no .
H55 H60 2.4891 no .
H55 H71 3.4770 no .
H56 H58 3.5398 no .
H56 H60 3.5493 no .
H56 H70 3.5933 no .
H56 H71 2.3838 no .
H56 H72 3.1699 no .
H57 H58 2.4892 no .
H57 H59 3.5540 no .
H57 H60 2.9529 no .
H58 H68 3.4094 no .
H59 H67 2.5031 no .
H59 H68 2.0518 no .
H59 H69 3.4589 no .
H60 H67 3.4278 no .
H60 H68 3.4155 no .
H61 H64 2.9021 no .
H61 H65 3.5164 no .
H61 H66 2.4393 no .
H61 H67 3.5317 no .
H61 H68 2.9651 no .
H61 H69 2.4608 no .
H62 H64 3.5016 no .
H62 H66 3.4993 no .
H62 H68 2.5876 no .
H62 H69 2.9760 no .
H62 H70 3.5775 no .
H62 H71 3.1113 no .
H63 H64 2.4393 no .
H63 H65 3.5142 no .
H63 H66 2.8967 no .
H63 H69 3.5349 no .
H63 H70 2.6047 no .
H63 H71 2.7489 no .
H64 H67 3.5005 no .
H64 H69 3.4897 no .
H64 H70 2.7129 no .
H65 H67 2.4252 no .
H65 H68 3.4999 no .
H65 H69 2.8999 no .
H66 H67 2.8470 no .
H66 H68 3.4726 no .
H66 H69 2.3922 no .
H70 H72 2.8525 no .
H71 H72 2.3064 no .
H72 H73 3.5767 no .
H72 H74 2.1569 no .
H72 H75 3.0474 no .
H72 H78 2.6974 no .
H73 H76 2.5106 no .
H73 H77 3.5670 no .
H73 H78 2.9427 no .
H73 H79 2.8934 no .
H73 H80 3.4753 no .
H73 H81 2.4097 no .
H74 H76 3.0014 no .
H74 H77 3.5946 no .
H74 H78 2.5406 no .
H74 H79 3.5028 no .
H74 H81 3.4873 no .
H75 H76 3.5470 no .
H75 H78 3.5540 no .
H75 H79 2.4097 no .
H75 H80 3.4596 no .
H75 H81 2.8556 no .
H76 H79 3.5029 no .
H76 H80 2.8476 no .
H76 H81 2.4254 no .
H77 H79 3.5521 no .
H77 H80 2.4589 no .
H77 H81 2.9548 no .
H77 H82 3.3070 no .
H78 H80 3.4847 no .
H78 H81 3.4952 no .
H79 H82 2.4871 no .
H80 H82 2.1142 no .
H81 H82 3.4508 no .
H82 H83 2.8623 no .
H82 H84 2.2697 no .
H82 H101 3.0965 no .
H83 H86 3.5649 no .
H83 H87 2.5642 no .
H83 H92 2.6823 no .
H83 H101 3.5966 no .
H84 H86 3.0677 no .
H84 H87 2.6779 no .
H84 H95 2.5235 no .
H84 H100 3.5419 no .
H84 H101 2.4333 no .
H85 H88 3.5351 no .
H85 H89 2.9587 no .
H85 H90 2.4666 no .
H85 H91 2.4434 no .
H85 H92 2.9353 no .
H85 H93 3.5190 no .
H85 H96 3.4361 no .
H86 H89 2.5761 no .
H86 H90 2.9779 no .
H86 H91 3.5168 no .
H86 H92 3.5375 no .
H86 H94 3.4200 no .
H86 H95 2.3550 no .
H86 H96 2.0887 no .
H87 H89 3.5988 no .
H87 H90 3.5418 no .
H87 H91 2.8966 no .
H87 H92 2.4748 no .
H87 H93 3.5344 no .
H87 H95 3.3156 no .
H87 H96 3.4844 no .
H88 H91 2.9032 no .
H88 H92 3.5204 no .
H88 H93 2.4438 no .
H88 H96 3.5377 no .
H88 H98 2.4764 no .
H88 H99 3.3999 no .
H89 H91 3.5131 no .
H89 H93 3.5132 no .
H89 H94 3.5128 no .
H89 H95 3.4665 no .
H89 H96 2.1492 no .
H89 H97 3.4061 no .
H89 H98 2.0427 no .
H89 H99 3.4111 no .
H90 H91 2.4437 no .
H90 H92 3.5204 no .
H90 H93 2.9032 no .
H90 H96 3.4810 no .
H90 H98 3.4418 no .
H94 H97 2.4868 no .
H94 H98 3.0080 no .
H94 H99 3.5626 no .
H94 H100 3.5365 no .
H94 H101 2.9386 no .
H94 H102 2.4350 no .
H95 H97 3.5364 no .
H95 H98 3.5818 no .
H95 H100 3.5551 no .
H95 H101 2.4944 no .
H95 H102 2.9027 no .
H96 H97 2.9177 no .
H96 H98 2.5443 no .
H96 H99 3.5828 no .
H96 H101 3.5585 no .
H96 H102 3.5084 no .
H97 H100 2.9735 no .
H97 H101 3.5715 no .
H97 H102 2.5133 no .
H98 H100 3.5711 no .
H98 H102 3.5616 no .
H99 H100 2.5132 no .
H99 H101 3.5618 no .
H99 H102 2.9503 no .
N3 H19 3.1097 no 2_665
N3 H20 3.1810 no 2_665
N3 H21 3.2015 no 2_665
N4 H89 3.5638 no 2_766
N4 H90 3.4039 no 2_766
N5 H51 3.3397 no 2_766
N5 H88 3.2364 no 2_766
N5 H89 2.9886 no 2_766
N5 H90 2.8724 no 2_766
N10 H4 3.1168 no 2_666
N10 H5 3.1010 no 2_666
N10 H6 3.2000 no 2_666
N10 H92 3.3596 no 2_666
N12 H42 3.1267 no 2_776
N12 H46 2.9487 no 2_776
N12 H64 3.5212 no 2_776
N12 H66 3.5836 no 2_776
C2 H22 3.0957 no 2_665
C2 H30 3.1881 no 2_665
C3 H83 2.9058 no 2_666
C4 H35 3.4989 no 2_665
C4 H36 3.3603 no 2_665
C6 H57 3.3933 no 2_666
C7 H75 3.4018 no 2_666
C7 H79 3.0097 no 2_666
C8 H98 3.5344 no 2_766
C11 H2 3.2987 no 2_665
C14 H3 3.4081 no 2_665
C14 H59 3.0725 no 2_665
C14 H67 3.5999 no 2_665
C14 H68 2.8827 no 2_665
C14 H69 3.5936 no 2_665
C14 H74 3.5344 no 1_544
C15 H28 3.3749 no 2_765
C15 H76 3.4078 no 1_544
C15 H78 3.5124 no 1_544
C15 H86 3.5281 no 2_766
C15 H95 3.0894 no 2_766
C15 H96 3.5894 no 2_766
C16 H3 3.1944 no 2_665
C16 H27 3.3694 no 2_765
C16 H31 3.3225 no 2_765
C16 H85 3.2849 no 1_554
C16 H87 3.2061 no 1_554
C17 H86 3.3200 no 2_766
C19 H85 3.2858 no 2_766
C19 H90 3.4045 no 2_766
C21 H8 3.2239 no 2_665
C22 H72 3.4739 no 2_776
C22 H78 2.9516 no 2_776
C25 H54 3.0301 no 1_655
C25 H57 3.5220 no 1_655
C25 H63 3.4019 no 2_776
C25 H70 3.5218 no 2_776
C26 H63 3.3872 no 2_776
C26 H64 3.0497 no 2_776
C26 H70 3.3114 no 2_776
C27 H90 3.5208 no 2_766
C29 H52 3.2190 no 2_676
C29 H71 3.0380 no 2_676
C29 H72 3.4037 no 2_676
C30 H10 3.5650 no 2_666
C30 H12 3.4392 no 2_666
C31 H22 3.5597 no 2_665
C31 H23 3.3457 no 2_665
C33 H45 3.5015 no 2_776
C33 H48 3.3594 no 2_776
C34 H48 3.2124 no 2_776
C35 H22 3.1083 no 2_665
C35 H23 3.4204 no 2_665
C35 H24 3.4901 no 2_665
C36 H37 3.4749 no 2_776
C36 H52 3.5363 no 2_676
C37 H37 3.4279 no 2_776
C38 H37 3.2887 no 2_776
C38 H39 3.4709 no 2_776
C41 H24 3.4676 no 1_566
C42 H25 3.4717 no 1_566
C42 H26 3.4515 no 1_566
C42 H38 3.5536 no 2_776
C42 H39 3.0947 no 2_776
C44 H9 3.5713 no 2_666
C44 H13 3.3590 no 2_666
C46 H4 3.2282 no 2_666
C48 H28 3.5466 no 1_556
C48 H29 3.1630 no 1_556
C48 H30 3.4388 no 1_556
C48 H31 3.4870 no 2_766
C48 H33 3.2626 no 2_766
C49 H33 3.1267 no 2_766
C49 H51 3.4634 no 2_766
C52 H25 2.8049 no 2_766
C52 H76 3.3504 no 2_777
C53 H16 3.3700 no 2_766
C54 H81 3.5785 no 2_777
C55 H73 3.4610 no 1_544
C56 H14 3.4054 no .
C56 H24 3.4505 no .
C56 H69 3.1785 no 2_665
C56 H73 3.5758 no 1_544
C57 H69 3.0670 no 2_665
C57 H81 3.3419 no 2_666
C58 H14 3.3862 no .
C58 H19 3.5852 no .
C58 H40 3.2681 no 2_665
C58 H41 3.4357 no 2_665
C58 H69 2.8909 no 2_665
C58 H79 3.4050 no 2_666
C58 H81 3.3892 no 2_666
H1 H22 3.2833 no 2_665
H2 C11 3.2987 no 2_665
H2 H20 3.5197 no 2_665
H2 H21 2.9225 no 2_665
H2 H22 2.9364 no 2_665
H2 H30 3.3635 no 2_665
H3 C14 3.4081 no 2_665
H3 C16 3.1944 no 2_665
H3 H21 3.5596 no 2_665
H3 H22 2.5904 no 2_665
H3 H29 3.5439 no 2_665
H3 H30 2.3050 no 2_665
H4 N10 3.1168 no 2_666
H4 C46 3.2282 no 2_666
H4 H83 2.2798 no 2_666
H4 H84 3.4985 no 2_666
H4 H87 3.0271 no 2_666
H4 H92 2.8191 no 2_666
H5 N10 3.1010 no 2_666
H5 H55 3.3545 no 2_666
H5 H83 2.7034 no 2_666
H6 N10 3.2000 no 2_666
H7 H30 2.9138 no 2_665
H7 H34 3.4600 no 2_665
H7 H35 3.5302 no 2_665
H7 H36 3.2487 no 2_665
H7 H82 3.5439 no 2_666
H7 H83 3.1771 no 2_666
H7 H84 3.3236 no 2_666
H7 H87 3.4636 no 2_666
H8 C21 3.2239 no 2_665
H8 H34 3.4036 no 2_665
H8 H35 2.7707 no 2_665
H8 H36 2.9976 no 2_665
H9 C44 3.5713 no 2_666
H9 H36 3.2787 no 2_665
H9 H79 3.1023 no 2_666
H9 H82 2.9808 no 2_666
H9 H83 3.4377 no 2_666
H10 C30 3.5650 no 2_666
H10 H45 3.5194 no 2_766
H10 H49 3.1428 no 2_766
H10 H55 3.5478 no 2_666
H10 H57 2.8856 no 2_666
H11 H49 3.5600 no 2_766
H12 C30 3.4392 no 2_666
H12 H55 3.0093 no 2_666
H12 H57 3.0313 no 2_666
H13 C44 3.3590 no 2_666
H13 H75 3.4669 no 2_666
H13 H79 2.8308 no 2_666
H13 H82 3.2408 no 2_666
H14 C56 3.4054 no .
H14 C58 3.3862 no .
H14 H75 3.5305 no 2_666
H14 H79 2.6655 no 2_666
H15 H75 2.7245 no 2_666
H15 H79 3.0291 no 2_666
H16 C53 3.3700 no 2_766
H16 H94 3.4935 no 2_766
H16 H96 3.4841 no 2_766
H16 H97 2.8826 no 2_766
H16 H98 2.9787 no 2_766
H17 H96 3.5094 no 2_766
H18 H89 2.9458 no 2_766
H18 H96 3.2679 no 2_766
H18 H98 3.2105 no 2_766
H19 N3 3.1097 no 2_665
H19 C58 3.5852 no .
H20 N3 3.1810 no 2_665
H20 H2 3.5197 no 2_665
H20 H20 2.7464 no 2_665
H21 N3 3.2015 no 2_665
H21 H2 2.9225 no 2_665
H21 H3 3.5596 no 2_665
H22 C2 3.0957 no 2_665
H22 C31 3.5597 no 2_665
H22 C35 3.1083 no 2_665
H22 H1 3.2833 no 2_665
H22 H2 2.9364 no 2_665
H22 H3 2.5904 no 2_665
H22 H59 2.6584 no 2_665
H22 H67 2.9482 no 2_665
H22 H68 2.6256 no 2_665
H22 H69 3.2632 no 2_665
H23 C31 3.3457 no 2_665
H23 C35 3.4204 no 2_665
H23 H53 3.1206 no 2_665
H23 H58 3.2651 no 2_665
H23 H59 2.6161 no 2_665
H23 H68 2.5906 no 2_665
H23 H73 3.5202 no 1_544
H23 H74 3.0236 no 1_544
H24 C35 3.4901 no 2_665
H24 C41 3.4676 no 1_544
H24 C56 3.4505 no .
H24 H68 2.9525 no 2_665
H24 H69 3.3026 no 2_665
H24 H73 2.9019 no 1_544
H24 H74 3.1422 no 1_544
H25 C42 3.4717 no 1_544
H25 C52 2.8049 no 2_766
H25 H73 3.4319 no 1_544
H25 H76 2.7942 no 1_544
H25 H78 3.2861 no 1_544
H25 H86 3.2894 no 2_766
H25 H94 2.7480 no 2_766
H25 H95 2.3385 no 2_766
H25 H96 2.8733 no 2_766
H26 C42 3.4515 no 1_544
H26 H32 3.5111 no 2_765
H26 H38 3.1888 no 2_765
H26 H76 3.1551 no 1_544
H26 H78 2.8577 no 1_544
H26 H95 3.5466 no 2_766
H27 C16 3.3694 no 2_765
H27 H28 2.4707 no 2_765
H27 H31 3.4410 no 2_765
H27 H86 2.8895 no 2_766
H27 H95 3.0534 no 2_766
H27 H96 3.4855 no 2_766
H28 C15 3.3749 no 2_765
H28 C48 3.5466 no 1_554
H28 H27 2.4707 no 2_765
H28 H28 2.9699 no 2_765
H28 H31 2.7741 no 2_765
H28 H85 3.4031 no 1_554
H28 H86 3.3903 no 1_554
H28 H87 3.2612 no 1_554
H29 C48 3.1630 no 1_554
H29 H3 3.5439 no 2_665
H29 H31 2.9919 no 2_765
H29 H32 3.1525 no 2_765
H29 H58 3.4001 no 2_665
H29 H85 2.6520 no 1_554
H29 H86 3.3622 no 1_554
H29 H87 2.9924 no 1_554
H30 C2 3.1881 no 2_665
H30 C48 3.4388 no 1_554
H30 H2 3.3635 no 2_665
H30 H3 2.3050 no 2_665
H30 H7 2.9138 no 2_665
H30 H85 3.3136 no 1_554
H30 H87 2.8390 no 1_554
H31 C16 3.3225 no 2_765
H31 C48 3.4870 no 2_766
H31 H27 3.4410 no 2_765
H31 H28 2.7741 no 2_765
H31 H29 2.9919 no 2_765
H31 H85 3.1887 no 2_766
H31 H86 2.9281 no 2_766
H32 H26 3.5111 no 2_765
H32 H29 3.1525 no 2_765
H32 H85 3.0412 no 2_766
H33 C48 3.2626 no 2_766
H33 C49 3.1267 no 2_766
H33 H85 2.6021 no 2_766
H33 H86 3.2126 no 2_766
H33 H89 3.0633 no 2_766
H33 H90 2.4416 no 2_766
H34 H7 3.4600 no 2_665
H34 H8 3.4036 no 2_665
H35 C4 3.4989 no 2_665
H35 H7 3.5302 no 2_665
H35 H8 2.7707 no 2_665
H36 C4 3.3603 no 2_665
H36 H7 3.2487 no 2_665
H36 H8 2.9976 no 2_665
H36 H9 3.2787 no 2_665
H36 H80 3.3523 no 1_554
H37 C36 3.4749 no 2_776
H37 C37 3.4279 no 2_776
H37 C38 3.2887 no 2_776
H37 H70 2.6958 no 2_776
H37 H72 3.1028 no 2_776
H37 H78 3.3691 no 2_776
H38 C42 3.5536 no 2_776
H38 H26 3.1888 no 2_765
H38 H72 3.3315 no 2_776
H38 H78 2.6452 no 2_776
H39 C38 3.4709 no 2_776
H39 C42 3.0947 no 2_776
H39 H72 3.4192 no 2_776
H39 H77 2.8811 no 2_776
H39 H78 2.4613 no 2_776
H40 C58 3.2681 no 2_665
H40 H100 3.4036 no 2_776
H40 H102 3.1367 no 2_776
H41 C58 3.4357 no 2_665
H42 N12 3.1267 no 2_776
H42 H100 3.4561 no 2_776
H43 H54 3.0959 no 1_655
H43 H57 3.3644 no 1_655
H43 H58 3.1999 no 1_655
H43 H85 3.3868 no 2_766
H43 H90 3.4294 no 2_766
H44 H54 2.7205 no 1_655
H44 H63 3.5155 no 2_776
H44 H70 2.9577 no 2_776
H44 H71 3.3104 no 2_776
H44 H72 3.4717 no 2_776
H45 C33 3.5015 no 2_776
H45 H10 3.5194 no 2_766
H45 H54 2.7718 no 1_655
H45 H57 2.8762 no 1_655
H45 H63 2.6049 no 2_776
H45 H70 3.3387 no 2_776
H45 H71 3.5461 no 2_776
H46 N12 2.9487 no 2_776
H46 H63 3.4741 no 2_776
H46 H64 2.9193 no 2_776
H46 H70 2.6714 no 2_776
H47 H64 3.4114 no 2_776
H48 C33 3.3594 no 2_776
H48 C34 3.2124 no 2_776
H48 H61 3.4402 no 2_776
H48 H63 2.6121 no 2_776
H48 H64 2.4176 no 2_776
H48 H66 3.2926 no 2_776
H48 H70 3.1529 no 2_776
H49 H10 3.1428 no 2_766
H49 H11 3.5600 no 2_766
H51 N5 3.3397 no 2_766
H51 C49 3.4634 no 2_766
H51 H90 2.5619 no 2_766
H52 C29 3.2190 no 2_676
H52 C36 3.5363 no 2_676
H52 H52 2.2718 no 2_676
H52 H54 3.5408 no 2_676
H52 H56 3.2753 no 2_676
H52 H62 3.4842 no 2_676
H52 H71 2.5819 no 2_676
H52 H72 3.4526 no 2_676
H53 H23 3.1206 no 2_665
H53 H71 3.3311 no 2_676
H53 H72 3.0709 no 2_676
H53 H74 3.0086 no 2_676
H54 C25 3.0301 no 1_455
H54 H43 3.0959 no 1_455
H54 H44 2.7205 no 1_455
H54 H45 2.7718 no 1_455
H54 H52 3.5408 no 2_676
H54 H71 2.7568 no 2_676
H54 H72 3.1360 no 2_676
H55 H5 3.3545 no 2_666
H55 H10 3.5478 no 2_666
H55 H12 3.0093 no 2_666
H56 H52 3.2753 no 2_676
H56 H62 3.2677 no 2_676
H57 C6 3.3933 no 2_666
H57 C25 3.5220 no 1_455
H57 H10 2.8856 no 2_666
H57 H12 3.0313 no 2_666
H57 H43 3.3644 no 1_455
H57 H45 2.8762 no 1_455
H58 H23 3.2651 no 2_665
H58 H29 3.4001 no 2_665
H58 H43 3.1999 no 1_455
H58 H85 3.4404 no 2_666
H58 H91 3.1199 no 2_666
H59 C14 3.0725 no 2_665
H59 H22 2.6584 no 2_665
H59 H23 2.6161 no 2_665
H60 H91 3.5074 no 2_666
H60 H92 3.5876 no 2_666
H61 H48 3.4402 no 2_776
H62 H52 3.4842 no 2_676
H62 H56 3.2677 no 2_676
H62 H74 3.4764 no 2_676
H63 C25 3.4019 no 2_776
H63 C26 3.3872 no 2_776
H63 H44 3.5155 no 2_776
H63 H45 2.6049 no 2_776
H63 H46 3.4741 no 2_776
H63 H48 2.6121 no 2_776
H64 N12 3.5212 no 2_776
H64 C26 3.0497 no 2_776
H64 H46 2.9193 no 2_776
H64 H47 3.4114 no 2_776
H64 H48 2.4176 no 2_776
H66 N12 3.5836 no 2_776
H66 H48 3.2926 no 2_776
H67 C14 3.5999 no 2_665
H67 H22 2.9482 no 2_665
H68 C14 2.8827 no 2_665
H68 H22 2.6256 no 2_665
H68 H23 2.5906 no 2_665
H68 H24 2.9525 no 2_665
H68 H74 3.4281 no 2_676
H69 C14 3.5936 no 2_665
H69 C56 3.1785 no 2_665
H69 C57 3.0670 no 2_665
H69 C58 2.8909 no 2_665
H69 H22 3.2632 no 2_665
H69 H24 3.3026 no 2_665
H70 C25 3.5218 no 2_776
H70 C26 3.3114 no 2_776
H70 H37 2.6958 no 2_776
H70 H44 2.9577 no 2_776
H70 H45 3.3387 no 2_776
H70 H46 2.6714 no 2_776
H70 H48 3.1529 no 2_776
H71 C29 3.0380 no 2_676
H71 H44 3.3104 no 2_776
H71 H45 3.5461 no 2_776
H71 H52 2.5819 no 2_676
H71 H53 3.3311 no 2_676
H71 H54 2.7568 no 2_676
H72 C22 3.4739 no 2_776
H72 C29 3.4037 no 2_676
H72 H37 3.1028 no 2_776
H72 H38 3.3315 no 2_776
H72 H39 3.4192 no 2_776
H72 H44 3.4717 no 2_776
H72 H52 3.4526 no 2_676
H72 H53 3.0709 no 2_676
H72 H54 3.1360 no 2_676
H73 C55 3.4610 no 1_566
H73 C56 3.5758 no 1_566
H73 H23 3.5202 no 1_566
H73 H24 2.9019 no 1_566
H73 H25 3.4319 no 1_566
H74 C14 3.5344 no 1_566
H74 H23 3.0236 no 1_566
H74 H24 3.1422 no 1_566
H74 H53 3.0086 no 2_676
H74 H62 3.4764 no 2_676
H74 H68 3.4281 no 2_676
H75 C7 3.4018 no 2_666
H75 H13 3.4669 no 2_666
H75 H14 3.5305 no 2_666
H75 H15 2.7245 no 2_666
H76 C15 3.4078 no 1_566
H76 C52 3.3504 no 2_777
H76 H25 2.7942 no 1_566
H76 H26 3.1551 no 1_566
H76 H94 3.0746 no 2_777
H76 H95 2.7756 no 2_777
H76 H101 3.1562 no 2_777
H76 H102 3.4014 no 2_777
H77 H39 2.8811 no 2_776
H77 H77 3.1976 no 2_777
H77 H80 3.1908 no 2_777
H78 C15 3.5124 no 1_566
H78 C22 2.9516 no 2_776
H78 H25 3.2861 no 1_566
H78 H26 2.8577 no 1_566
H78 H37 3.3691 no 2_776
H78 H38 2.6452 no 2_776
H78 H39 2.4613 no 2_776
H79 C7 3.0097 no 2_666
H79 C58 3.4050 no 2_666
H79 H9 3.1023 no 2_666
H79 H13 2.8308 no 2_666
H79 H14 2.6655 no 2_666
H79 H15 3.0291 no 2_666
H80 H36 3.3523 no 1_556
H80 H77 3.1908 no 2_777
H81 C54 3.5785 no 2_777
H81 C57 3.3419 no 2_666
H81 C58 3.3892 no 2_666
H81 H94 3.5083 no 2_777
H81 H101 3.5193 no 2_777
H81 H102 2.7981 no 2_777
H82 H7 3.5439 no 2_666
H82 H9 2.9808 no 2_666
H82 H13 3.2408 no 2_666
H83 C3 2.9058 no 2_666
H83 H4 2.2798 no 2_666
H83 H5 2.7034 no 2_666
H83 H7 3.1771 no 2_666
H83 H9 3.4377 no 2_666
H84 H4 3.4985 no 2_666
H84 H7 3.3236 no 2_666
H85 C16 3.2849 no 1_556
H85 C19 3.2858 no 2_766
H85 H28 3.4031 no 1_556
H85 H29 2.6520 no 1_556
H85 H30 3.3136 no 1_556
H85 H31 3.1887 no 2_766
H85 H32 3.0412 no 2_766
H85 H33 2.6021 no 2_766
H85 H43 3.3868 no 2_766
H85 H58 3.4404 no 2_666
H86 C15 3.5281 no 2_766
H86 C17 3.3200 no 2_766
H86 H25 3.2894 no 2_766
H86 H27 2.8895 no 2_766
H86 H28 3.3903 no 1_556
H86 H29 3.3622 no 1_556
H86 H31 2.9281 no 2_766
H86 H33 3.2126 no 2_766
H87 C16 3.2061 no 1_556
H87 H4 3.0271 no 2_666
H87 H7 3.4636 no 2_666
H87 H28 3.2612 no 1_556
H87 H29 2.9924 no 1_556
H87 H30 2.8390 no 1_556
H88 N5 3.2364 no 2_766
H89 N4 3.5638 no 2_766
H89 N5 2.9886 no 2_766
H89 H18 2.9458 no 2_766
H89 H33 3.0633 no 2_766
H90 N4 3.4039 no 2_766
H90 N5 2.8724 no 2_766
H90 C19 3.4045 no 2_766
H90 C27 3.5208 no 2_766
H90 H33 2.4416 no 2_766
H90 H43 3.4294 no 2_766
H90 H51 2.5619 no 2_766
H91 H58 3.1199 no 2_666
H91 H60 3.5074 no 2_666
H92 N10 3.3596 no 2_666
H92 H4 2.8191 no 2_666
H92 H60 3.5876 no 2_666
H94 H16 3.4935 no 2_766
H94 H25 2.7480 no 2_766
H94 H76 3.0746 no 2_777
H94 H81 3.5083 no 2_777
H95 C15 3.0894 no 2_766
H95 H25 2.3385 no 2_766
H95 H26 3.5466 no 2_766
H95 H27 3.0534 no 2_766
H95 H76 2.7756 no 2_777
H96 C15 3.5894 no 2_766
H96 H16 3.4841 no 2_766
H96 H17 3.5094 no 2_766
H96 H18 3.2679 no 2_766
H96 H25 2.8733 no 2_766
H96 H27 3.4855 no 2_766
H97 H16 2.8826 no 2_766
H98 C8 3.5344 no 2_766
H98 H16 2.9787 no 2_766
H98 H18 3.2105 no 2_766
H100 H40 3.4036 no 2_776
H100 H42 3.4561 no 2_776
H101 H76 3.1562 no 2_777
H101 H81 3.5193 no 2_777
H102 H40 3.1367 no 2_776
H102 H76 3.4014 no 2_777
H102 H81 2.7981 no 2_777
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
P1 Mo1 P2 C19 -23.99(10) no
P1 Mo1 P2 C20 85.27(10) no
P1 Mo1 P2 C24 -132.39(7) no
P2 Mo1 P1 C1 -142.05(7) no
P2 Mo1 P1 C5 76.71(10) no
P2 Mo1 P1 C9 -32.41(10) no
P1 Mo1 N1 C10 22.13(17) no
P1 Mo1 N1 C18 -158.31(18) no
N1 Mo1 P1 C1 -138.88(9) no
N1 Mo1 P1 C5 79.88(9) no
N1 Mo1 P1 C9 -29.24(8) no
N2 Mo1 P1 C1 -51.21(11) no
N2 Mo1 P1 C5 167.55(11) no
N2 Mo1 P1 C9 58.43(11) no
N4 Mo1 P1 C1 130.10(10) no
N4 Mo1 P1 C5 -11.15(10) no
N4 Mo1 P1 C9 -120.26(10) no
N6 Mo1 P1 C1 40.31(9) no
N6 Mo1 P1 C5 -100.94(9) no
N6 Mo1 P1 C9 149.94(8) no
P2 Mo1 N1 C10 -159.08(19) no
P2 Mo1 N1 C18 20.48(16) no
N1 Mo1 P2 C19 -27.15(8) no
N1 Mo1 P2 C20 82.12(9) no
N1 Mo1 P2 C24 -135.54(9) no
N2 Mo1 P2 C19 -114.19(9) no
N2 Mo1 P2 C20 -4.92(10) no
N2 Mo1 P2 C24 137.42(10) no
N4 Mo1 P2 C19 63.76(9) no
N4 Mo1 P2 C20 173.02(9) no
N4 Mo1 P2 C24 -44.63(10) no
N6 Mo1 P2 C19 153.68(8) no
N6 Mo1 P2 C20 -97.06(9) no
N6 Mo1 P2 C24 45.29(9) no
N2 Mo1 N1 C10 -66.82(19) no
N2 Mo1 N1 C18 112.74(19) no
N4 Mo1 N1 C10 111.25(19) no
N4 Mo1 N1 C18 -69.19(18) no
P3 Mo2 P4 C46 29.18(10) no
P3 Mo2 P4 C47 137.22(7) no
P3 Mo2 P4 C51 -79.63(11) no
P4 Mo2 P3 C28 -80.24(8) no
P4 Mo2 P3 C32 137.48(8) no
P4 Mo2 P3 C36 28.40(10) no
N7 Mo2 P3 C28 99.37(9) no
N7 Mo2 P3 C32 -42.90(8) no
N7 Mo2 P3 C36 -151.99(8) no
P3 Mo2 N8 C37 -22.20(14) no
P3 Mo2 N8 C45 157.98(16) no
N8 Mo2 P3 C28 -80.19(8) no
N8 Mo2 P3 C32 137.53(7) no
N8 Mo2 P3 C36 28.44(7) no
N9 Mo2 P3 C28 8.19(9) no
N9 Mo2 P3 C32 -134.08(9) no
N9 Mo2 P3 C36 116.83(9) no
N11 Mo2 P3 C28 -168.89(9) no
N11 Mo2 P3 C32 48.83(9) no
N11 Mo2 P3 C36 -60.26(9) no
N7 Mo2 P4 C46 -150.43(8) no
N7 Mo2 P4 C47 -42.40(10) no
N7 Mo2 P4 C51 100.75(9) no
P4 Mo2 N8 C37 157.78(16) no
P4 Mo2 N8 C45 -22.03(14) no
N8 Mo2 P4 C46 29.13(7) no
N8 Mo2 P4 C47 137.17(9) no
N8 Mo2 P4 C51 -79.68(9) no
N9 Mo2 P4 C46 -59.65(10) no
N9 Mo2 P4 C47 48.39(11) no
N9 Mo2 P4 C51 -168.46(11) no
N11 Mo2 P4 C46 117.20(10) no
N11 Mo2 P4 C47 -134.76(11) no
N11 Mo2 P4 C51 8.39(11) no
N9 Mo2 N8 C37 -113.25(17) no
N9 Mo2 N8 C45 66.93(17) no
N11 Mo2 N8 C37 66.13(17) no
N11 Mo2 N8 C45 -113.69(17) no
Mo1 P1 C1 C2 23.3(3) no
Mo1 P1 C1 C3 -92.3(2) no
Mo1 P1 C1 C4 142.73(17) no
Mo1 P1 C5 C6 67.1(3) no
Mo1 P1 C5 C7 -171.44(16) no
Mo1 P1 C5 C8 -53.95(18) no
Mo1 P1 C9 C10 39.55(19) no
C1 P1 C5 C6 -78.8(2) no
C1 P1 C5 C7 42.6(3) no
C1 P1 C5 C8 160.10(14) no
C5 P1 C1 C2 168.84(16) no
C5 P1 C1 C3 53.3(2) no
C5 P1 C1 C4 -71.7(3) no
C1 P1 C9 C10 164.0(2) no
C9 P1 C1 C2 -82.43(19) no
C9 P1 C1 C3 161.98(18) no
C9 P1 C1 C4 37.0(3) no
C5 P1 C9 C10 -83.9(2) no
C9 P1 C5 C6 172.31(19) no
C9 P1 C5 C7 -66.3(3) no
C9 P1 C5 C8 51.24(17) no
Mo1 P2 C19 C18 37.2(2) no
Mo1 P2 C20 C21 -54.1(3) no
Mo1 P2 C20 C22 -175.29(17) no
Mo1 P2 C20 C23 60.54(17) no
Mo1 P2 C24 C25 146.31(16) no
Mo1 P2 C24 C26 -89.8(2) no
Mo1 P2 C24 C27 25.2(3) no
C19 P2 C20 C21 51.2(3) no
C19 P2 C20 C22 -69.9(3) no
C19 P2 C20 C23 165.91(14) no
C20 P2 C19 C18 -86.3(3) no
C19 P2 C24 C25 41.0(3) no
C19 P2 C24 C26 164.8(2) no
C19 P2 C24 C27 -80.1(3) no
C24 P2 C19 C18 162.6(2) no
C20 P2 C24 C25 -67.0(3) no
C20 P2 C24 C26 56.8(3) no
C20 P2 C24 C27 171.9(3) no
C24 P2 C20 C21 158.4(3) no
C24 P2 C20 C22 37.2(4) no
C24 P2 C20 C23 -87.0(2) no
Mo2 P3 C28 C29 174.62(13) no
Mo2 P3 C28 C30 55.9(3) no
Mo2 P3 C28 C31 -62.2(2) no
Mo2 P3 C32 C33 -144.88(14) no
Mo2 P3 C32 C34 -22.6(2) no
Mo2 P3 C32 C35 92.9(2) no
Mo2 P3 C36 C37 -37.4(2) no
C28 P3 C32 C33 68.85(19) no
C28 P3 C32 C34 -168.87(17) no
C28 P3 C32 C35 -53.4(3) no
C32 P3 C28 C29 -38.4(3) no
C32 P3 C28 C30 -157.14(19) no
C32 P3 C28 C31 84.9(3) no
C28 P3 C36 C37 85.7(3) no
C36 P3 C28 C29 69.4(2) no
C36 P3 C28 C30 -49.4(3) no
C36 P3 C28 C31 -167.38(18) no
C32 P3 C36 C37 -162.4(2) no
C36 P3 C32 C33 -39.0(2) no
C36 P3 C32 C34 83.3(2) no
C36 P3 C32 C35 -161.2(2) no
Mo2 P4 C46 C45 -39.68(14) no
Mo2 P4 C47 C48 -143.00(16) no
Mo2 P4 C47 C49 94.55(17) no
Mo2 P4 C47 C50 -21.9(4) no
Mo2 P4 C51 C52 172.06(17) no
Mo2 P4 C51 C53 -65.0(3) no
Mo2 P4 C51 C54 53.5(3) no
C46 P4 C47 C48 -38.2(3) no
C46 P4 C47 C49 -160.70(16) no
C46 P4 C47 C50 82.9(3) no
C47 P4 C46 C45 -164.88(15) no
C46 P4 C51 C52 67.5(3) no
C46 P4 C51 C53 -169.5(3) no
C46 P4 C51 C54 -51.0(3) no
C51 P4 C46 C45 82.79(19) no
C47 P4 C51 C52 -40.0(3) no
C47 P4 C51 C53 82.9(3) no
C47 P4 C51 C54 -158.5(2) no
C51 P4 C47 C48 70.2(3) no
C51 P4 C47 C49 -52.2(3) no
C51 P4 C47 C50 -168.6(3) no
Mo1 N1 C10 C9 -0.8(4) no
Mo1 N1 C10 C11 178.86(19) no
Mo1 N1 C18 C17 -179.35(18) no
Mo1 N1 C18 C19 -0.9(4) no
C10 N1 C18 C17 0.2(5) no
C10 N1 C18 C19 178.7(3) no
C18 N1 C10 C9 179.6(3) no
C18 N1 C10 C11 -0.7(5) no
Mo2 N8 C37 C36 2.5(4) no
Mo2 N8 C37 C38 -178.23(16) no
Mo2 N8 C45 C44 -179.59(16) no
Mo2 N8 C45 C46 0.8(3) no
C37 N8 C45 C44 0.6(4) no
C37 N8 C45 C46 -179.0(2) no
C45 N8 C37 C36 -177.7(3) no
C45 N8 C37 C38 1.6(4) no
P1 C9 C10 N1 -30.0(4) no
P1 C9 C10 C11 150.3(3) no
N1 C10 C11 C12 0.2(5) no
C9 C10 C11 C12 179.9(3) no
C10 C11 C12 C13 -179.7(3) no
C10 C11 C12 C17 0.7(5) no
C11 C12 C13 C14 -4.6(5) no
C11 C12 C13 C15 -126.6(3) no
C11 C12 C13 C16 115.3(4) no
C11 C12 C17 C18 -1.2(5) no
C13 C12 C17 C18 179.2(3) no
C17 C12 C13 C14 175.0(3) no
C17 C12 C13 C15 53.0(4) no
C17 C12 C13 C16 -65.1(4) no
C12 C17 C18 N1 0.7(5) no
C12 C17 C18 C19 -177.7(3) no
N1 C18 C19 P2 -28.1(4) no
C17 C18 C19 P2 150.4(3) no
P3 C36 C37 N8 27.4(4) no
P3 C36 C37 C38 -151.9(2) no
N8 C37 C38 C39 -2.4(5) no
C36 C37 C38 C39 176.9(3) no
C37 C38 C39 C40 179.2(3) no
C37 C38 C39 C44 0.8(4) no
C38 C39 C40 C41 45.5(4) no
C38 C39 C40 C42 -77.0(4) no
C38 C39 C40 C43 166.4(3) no
C38 C39 C44 C45 1.3(5) no
C40 C39 C44 C45 -177.0(3) no
C44 C39 C40 C41 -136.3(3) no
C44 C39 C40 C42 101.3(4) no
C44 C39 C40 C43 -15.3(5) no
C39 C44 C45 N8 -2.1(5) no
C39 C44 C45 C46 177.4(3) no
N8 C45 C46 P4 30.1(3) no
C44 C45 C46 P4 -149.5(3) no
