#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:41:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179023 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/21/4122100.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_4122100
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         'C54 H104 Mo2 N12 O2 P4'
_chemical_formula_sum            'C54 H104 Mo2 N12 O2 P4'
_chemical_formula_weight         1269.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.7160(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.2829(12)
_cell_length_b                   10.0768(4)
_cell_length_c                   21.9085(7)
_cell_measurement_reflns_used    16626
_cell_measurement_temperature    183
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     6416.1(4)
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0765
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25769
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2688.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7203
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.3300σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5027
_reflns_number_total             7203
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja5044243_si_002.cif
_cod_data_source_block           '[Mo(N2)2(3f)]2(mu-N2)_(1f)'
_cod_depositor_comments
'Adding full bibliography for 4122097--4122101.cif.'
_cod_database_code               4122100
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Mo(1) Mo 0.412600(10) 0.24245(4) 0.72832(2) 0.02643(10) Uani 1.0 8 d .
P(1) P 0.41202(4) 0.10790(11) 0.82170(5) 0.0312(4) Uani 1.0 8 d .
P(2) P 0.38063(4) 0.37827(11) 0.62786(5) 0.0296(4) Uani 1.0 8 d .
O(1) O 0.19944(10) 0.2484(4) 0.67951(15) 0.0526(11) Uani 1.0 8 d .
N(1) N 0.33957(11) 0.2432(4) 0.71324(14) 0.0270(10) Uani 1.0 8 d .
N(2) N 0.40224(13) 0.0755(4) 0.67418(17) 0.0366(12) Uani 1.0 8 d .
N(3) N 0.39508(15) -0.0164(4) 0.64347(19) 0.0548(15) Uani 1.0 8 d .
N(4) N 0.42236(12) 0.4089(4) 0.78191(17) 0.0339(12) Uani 1.0 8 d .
N(5) N 0.42739(16) 0.5014(4) 0.8125(2) 0.0532(16) Uani 1.0 8 d .
N(6) N 0.48073(9) 0.2398(3) 0.74449(15) 0.0269(10) Uani 1.0 8 d .
C(1) C 0.35353(15) 0.0404(4) 0.7801(2) 0.0378(15) Uani 1.0 8 d .
C(2) C 0.32090(16) 0.1461(4) 0.7386(2) 0.0334(14) Uani 1.0 8 d .
C(3) C 0.27426(16) 0.1424(5) 0.7286(2) 0.0404(16) Uani 1.0 8 d .
C(4) C 0.24553(15) 0.2410(5) 0.6926(2) 0.0356(14) Uani 1.0 8 d .
C(5) C 0.26436(15) 0.3426(4) 0.6673(2) 0.0355(14) Uani 1.0 8 d .
C(6) C 0.31085(15) 0.3400(4) 0.67729(19) 0.0299(13) Uani 1.0 8 d .
C(7) C 0.33216(15) 0.4459(4) 0.6477(2) 0.0334(14) Uani 1.0 8 d .
C(8) C 0.17901(19) 0.1386(6) 0.7005(4) 0.090(3) Uani 1.0 8 d .
C(9) C 0.44897(17) -0.0460(4) 0.8506(3) 0.0392(15) Uani 1.0 8 d .
C(10) C 0.49738(18) -0.0058(5) 0.8940(3) 0.063(2) Uani 1.0 8 d .
C(11) C 0.4310(2) -0.1518(5) 0.8854(3) 0.071(3) Uani 1.0 8 d .
C(12) C 0.45263(19) -0.1134(5) 0.7898(3) 0.0615(19) Uani 1.0 8 d .
C(13) C 0.40776(18) 0.1918(5) 0.8971(2) 0.0406(15) Uani 1.0 8 d .
C(14) C 0.45195(18) 0.2690(5) 0.9326(3) 0.0594(18) Uani 1.0 8 d .
C(15) C 0.3977(2) 0.0980(5) 0.9456(3) 0.070(2) Uani 1.0 8 d .
C(16) C 0.36778(17) 0.2911(5) 0.8734(2) 0.0470(16) Uani 1.0 8 d .
C(17) C 0.35041(16) 0.2980(4) 0.5448(2) 0.0379(15) Uani 1.0 8 d .
C(18) C 0.38463(17) 0.2151(5) 0.5256(3) 0.0579(19) Uani 1.0 8 d .
C(19) C 0.31332(16) 0.2052(5) 0.5504(2) 0.0484(16) Uani 1.0 8 d .
C(20) C 0.32557(18) 0.3940(5) 0.4880(2) 0.0560(17) Uani 1.0 8 d .
C(21) C 0.41011(16) 0.5339(5) 0.6146(3) 0.0375(15) Uani 1.0 8 d .
C(22) C 0.44068(18) 0.5873(5) 0.6827(3) 0.0591(18) Uani 1.0 8 d .
C(23) C 0.44223(18) 0.4976(5) 0.5789(3) 0.064(2) Uani 1.0 8 d .
C(24) C 0.37812(18) 0.6477(5) 0.5790(3) 0.0572(19) Uani 1.0 8 d .
C(25) C 0.2633(7) 0.8396(19) 0.6262(10) 0.143(7) Uiso 0.5000 8 d .
C(26) C 0.2466(4) 0.7663(13) 0.5908(6) 0.061(3) Uiso 0.5000 8 d .
C(27) C 0.2258(7) 0.6920(18) 0.5488(10) 0.135(6) Uiso 0.5000 8 d .
C(28) C 0.2207(4) 0.6590(10) 0.4899(5) 0.050(3) Uiso 0.5000 8 d .
C(29) C 0.2417(5) 0.7053(13) 0.4736(7) 0.086(5) Uiso 0.5000 8 d .
C(30) C 0.2283(7) 0.6657(18) 0.4270(10) 0.140(7) Uiso 0.5000 8 d .
H(1) H 0.3497 -0.0293 0.7479 0.0443 Uiso 1.0 8 calc R
H(2) H 0.3372 0.0113 0.8078 0.0443 Uiso 1.0 8 calc R
H(3) H 0.2626 0.0745 0.7467 0.0491 Uiso 1.0 8 calc R
H(4) H 0.2458 0.4109 0.6431 0.0422 Uiso 1.0 8 calc R
H(5) H 0.3383 0.5132 0.6815 0.0402 Uiso 1.0 8 calc R
H(6) H 0.3046 0.4757 0.6123 0.0403 Uiso 1.0 8 calc R
H(7) H 0.1936 0.1310 0.7474 0.1077 Uiso 1.0 8 calc R
H(8) H 0.1829 0.0571 0.6804 0.1078 Uiso 1.0 8 calc R
H(9) H 0.1468 0.1561 0.6889 0.1078 Uiso 1.0 8 calc R
H(10) H 0.5184 -0.0748 0.8935 0.0701 Uiso 1.0 8 calc R
H(11) H 0.4990 0.0077 0.9382 0.0702 Uiso 1.0 8 calc R
H(12) H 0.5054 0.0750 0.8777 0.0702 Uiso 1.0 8 calc R
H(13) H 0.4329 -0.2377 0.8675 0.0886 Uiso 1.0 8 calc R
H(14) H 0.3995 -0.1320 0.8781 0.0888 Uiso 1.0 8 calc R
H(15) H 0.4488 -0.1517 0.9317 0.0888 Uiso 1.0 8 calc R
H(16) H 0.4723 -0.1898 0.8019 0.0719 Uiso 1.0 8 calc R
H(17) H 0.4224 -0.1400 0.7612 0.0720 Uiso 1.0 8 calc R
H(18) H 0.4648 -0.0509 0.7674 0.0719 Uiso 1.0 8 calc R
H(19) H 0.4480 0.3298 0.9638 0.0682 Uiso 1.0 8 calc R
H(20) H 0.4761 0.2073 0.9549 0.0681 Uiso 1.0 8 calc R
H(21) H 0.4600 0.3174 0.9006 0.0681 Uiso 1.0 8 calc R
H(22) H 0.3863 0.1452 0.9744 0.0927 Uiso 1.0 8 calc R
H(23) H 0.3750 0.0357 0.9199 0.0927 Uiso 1.0 8 calc R
H(24) H 0.4253 0.0512 0.9712 0.0927 Uiso 1.0 8 calc R
H(25) H 0.3723 0.3520 0.8426 0.0589 Uiso 1.0 8 calc R
H(26) H 0.3401 0.2411 0.8521 0.0590 Uiso 1.0 8 calc R
H(27) H 0.3651 0.3398 0.9096 0.0590 Uiso 1.0 8 calc R
H(28) H 0.4067 0.2732 0.5185 0.0729 Uiso 1.0 8 calc R
H(29) H 0.4003 0.1543 0.5604 0.0728 Uiso 1.0 8 calc R
H(30) H 0.3686 0.1663 0.4860 0.0728 Uiso 1.0 8 calc R
H(31) H 0.2877 0.2568 0.5511 0.0535 Uiso 1.0 8 calc R
H(32) H 0.3031 0.1452 0.5138 0.0534 Uiso 1.0 8 calc R
H(33) H 0.3260 0.1554 0.5905 0.0534 Uiso 1.0 8 calc R
H(34) H 0.3073 0.3433 0.4502 0.0630 Uiso 1.0 8 calc R
H(35) H 0.3479 0.4448 0.4775 0.0628 Uiso 1.0 8 calc R
H(36) H 0.3060 0.4528 0.5004 0.0628 Uiso 1.0 8 calc R
H(37) H 0.4519 0.6743 0.6787 0.0667 Uiso 1.0 8 calc R
H(38) H 0.4229 0.5915 0.7102 0.0667 Uiso 1.0 8 calc R
H(39) H 0.4663 0.5283 0.7020 0.0668 Uiso 1.0 8 calc R
H(40) H 0.4552 0.4116 0.5934 0.0801 Uiso 1.0 8 calc R
H(41) H 0.4248 0.4951 0.5325 0.0801 Uiso 1.0 8 calc R
H(42) H 0.4665 0.5616 0.5878 0.0800 Uiso 1.0 8 calc R
H(43) H 0.3622 0.6802 0.6060 0.0681 Uiso 1.0 8 calc R
H(44) H 0.3561 0.6160 0.5381 0.0680 Uiso 1.0 8 calc R
H(45) H 0.3959 0.7181 0.5706 0.0680 Uiso 1.0 8 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)
;
O O 0.0106 0.0060
;
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
_geom_angle_site_symmetry_3
P(1) Mo(1) P(2) 157.25(5) yes . .
P(1) Mo(1) N(1) 78.37(9) yes . .
P(1) Mo(1) N(2) 88.86(12) yes . .
P(1) Mo(1) N(4) 91.17(12) yes . .
P(1) Mo(1) N(6) 100.26(10) yes . .
P(2) Mo(1) N(1) 78.88(9) yes . .
P(2) Mo(1) N(2) 90.82(10) yes . .
P(2) Mo(1) N(4) 88.97(11) yes . .
P(2) Mo(1) N(6) 102.49(10) yes . .
N(1) Mo(1) N(2) 88.98(15) yes . .
N(1) Mo(1) N(4) 90.57(14) yes . .
N(1) Mo(1) N(6) 178.61(13) yes . .
N(2) Mo(1) N(4) 179.54(15) yes . .
N(2) Mo(1) N(6) 91.23(15) yes . .
N(4) Mo(1) N(6) 89.22(14) yes . .
Mo(1) P(1) C(1) 95.95(15) yes . .
Mo(1) P(1) C(9) 122.47(19) yes . .
Mo(1) P(1) C(13) 120.09(15) yes . .
C(1) P(1) C(9) 103.5(2) yes . .
C(1) P(1) C(13) 102.5(3) yes . .
C(9) P(1) C(13) 107.6(2) yes . .
Mo(1) P(2) C(7) 95.24(14) yes . .
Mo(1) P(2) C(17) 120.90(14) yes . .
Mo(1) P(2) C(21) 122.43(13) yes . .
C(7) P(2) C(17) 102.8(2) yes . .
C(7) P(2) C(21) 102.6(2) yes . .
C(17) P(2) C(21) 107.7(2) yes . .
C(4) O(1) C(8) 116.9(4) yes . .
Mo(1) N(1) C(2) 121.3(3) yes . .
Mo(1) N(1) C(6) 121.3(3) yes . .
C(2) N(1) C(6) 117.4(4) yes . .
Mo(1) N(2) N(3) 177.9(4) yes . .
Mo(1) N(4) N(5) 178.8(5) yes . .
Mo(1) N(6) N(6) 177.8(3) yes . 2_656
P(1) C(1) C(2) 111.1(3) yes . .
N(1) C(2) C(1) 117.0(4) yes . .
N(1) C(2) C(3) 122.6(4) yes . .
C(1) C(2) C(3) 120.4(5) yes . .
C(2) C(3) C(4) 119.7(5) yes . .
O(1) C(4) C(3) 125.1(5) yes . .
O(1) C(4) C(5) 116.5(4) yes . .
C(3) C(4) C(5) 118.4(5) yes . .
C(4) C(5) C(6) 119.7(4) yes . .
N(1) C(6) C(5) 122.2(4) yes . .
N(1) C(6) C(7) 116.7(4) yes . .
C(5) C(6) C(7) 121.2(4) yes . .
P(2) C(7) C(6) 111.5(3) yes . .
P(1) C(9) C(10) 109.6(3) yes . .
P(1) C(9) C(11) 116.4(4) yes . .
P(1) C(9) C(12) 107.7(3) yes . .
C(10) C(9) C(11) 109.8(4) yes . .
C(10) C(9) C(12) 106.6(5) yes . .
C(11) C(9) C(12) 106.4(4) yes . .
P(1) C(13) C(14) 109.1(4) yes . .
P(1) C(13) C(15) 115.1(4) yes . .
P(1) C(13) C(16) 107.9(3) yes . .
C(14) C(13) C(15) 109.8(4) yes . .
C(14) C(13) C(16) 108.1(4) yes . .
C(15) C(13) C(16) 106.6(5) yes . .
P(2) C(17) C(18) 110.2(3) yes . .
P(2) C(17) C(19) 108.0(4) yes . .
P(2) C(17) C(20) 115.6(3) yes . .
C(18) C(17) C(19) 108.4(4) yes . .
C(18) C(17) C(20) 108.3(5) yes . .
C(19) C(17) C(20) 106.1(4) yes . .
P(2) C(21) C(22) 107.6(4) yes . .
P(2) C(21) C(23) 109.3(3) yes . .
P(2) C(21) C(24) 115.7(4) yes . .
C(22) C(21) C(23) 106.8(4) yes . .
C(22) C(21) C(24) 106.6(4) yes . .
C(23) C(21) C(24) 110.4(5) yes . .
C(26) C(25) C(30) 61.2(16) yes . 7_566
C(25) C(26) C(27) 175.0(18) yes . .
C(25) C(26) C(29) 107.9(17) yes . 7_566
C(25) C(26) C(30) 68.7(18) yes . 7_566
C(27) C(26) C(29) 70.6(14) yes . 7_566
C(27) C(26) C(30) 110.3(19) yes . 7_566
C(29) C(26) C(30) 39.8(12) yes 7_566 7_566
C(26) C(27) C(28) 141(3) yes . .
C(26) C(27) C(29) 112.8(17) yes . .
C(26) C(27) C(29) 67.0(13) yes . 7_566
C(26) C(27) C(30) 35.4(12) yes . 7_566
C(28) C(27) C(29) 28.3(9) yes . .
C(28) C(27) C(29) 74.1(13) yes . 7_566
C(28) C(27) C(30) 105.6(16) yes . 7_566
C(29) C(27) C(29) 46.1(9) yes . 7_566
C(29) C(27) C(30) 77.4(12) yes . 7_566
C(29) C(27) C(30) 31.7(9) yes 7_566 7_566
C(27) C(28) C(29) 113.1(14) yes . .
C(27) C(28) C(29) 62.3(11) yes . 7_566
C(27) C(28) C(30) 156.6(14) yes . .
C(29) C(28) C(29) 51.4(11) yes . 7_566
C(29) C(28) C(30) 43.6(12) yes . .
C(29) C(28) C(30) 94.3(11) yes 7_566 .
C(26) C(29) C(27) 173.5(12) yes 7_566 .
C(26) C(29) C(27) 42.4(9) yes 7_566 7_566
C(26) C(29) C(28) 144.0(13) yes 7_566 .
C(26) C(29) C(28) 86.0(10) yes 7_566 7_566
C(26) C(29) C(29) 118.2(13) yes 7_566 7_566
C(26) C(29) C(30) 48.8(15) yes 7_566 .
C(27) C(29) C(27) 133.9(12) yes . 7_566
C(27) C(29) C(28) 38.6(10) yes . .
C(27) C(29) C(28) 90.4(9) yes . 7_566
C(27) C(29) C(29) 57.6(11) yes . 7_566
C(27) C(29) C(30) 133.9(19) yes . .
C(27) C(29) C(28) 169.5(17) yes 7_566 .
C(27) C(29) C(28) 43.6(9) yes 7_566 7_566
C(27) C(29) C(29) 76.2(12) yes 7_566 7_566
C(27) C(29) C(30) 91.0(18) yes 7_566 .
C(28) C(29) C(28) 128.6(14) yes . 7_566
C(28) C(29) C(29) 95.7(15) yes . 7_566
C(28) C(29) C(30) 95.5(18) yes . .
C(28) C(29) C(29) 32.9(9) yes 7_566 7_566
C(28) C(29) C(30) 134.3(19) yes 7_566 .
C(29) C(29) C(30) 162.8(18) yes 7_566 .
C(25) C(30) C(26) 50.1(14) yes 7_566 7_566
C(25) C(30) C(27) 84.3(16) yes 7_566 7_566
C(25) C(30) C(28) 174.5(18) yes 7_566 .
C(25) C(30) C(29) 140(3) yes 7_566 .
C(26) C(30) C(27) 34.3(10) yes 7_566 7_566
C(26) C(30) C(28) 132.1(16) yes 7_566 .
C(26) C(30) C(29) 91.4(17) yes 7_566 .
C(27) C(30) C(28) 97.8(12) yes 7_566 .
C(27) C(30) C(29) 57.3(14) yes 7_566 .
C(28) C(30) C(29) 40.9(14) yes . .
P(1) C(1) H(1) 117.356 no . .
P(1) C(1) H(2) 117.170 no . .
C(2) C(1) H(1) 101.310 no . .
C(2) C(1) H(2) 101.185 no . .
H(1) C(1) H(2) 106.403 no . .
C(2) C(3) H(3) 120.287 no . .
C(4) C(3) H(3) 120.039 no . .
C(4) C(5) H(4) 120.216 no . .
C(6) C(5) H(4) 120.046 no . .
P(2) C(7) H(5) 119.106 no . .
P(2) C(7) H(6) 119.298 no . .
C(6) C(7) H(5) 99.237 no . .
C(6) C(7) H(6) 99.023 no . .
H(5) C(7) H(6) 105.095 no . .
O(1) C(8) H(7) 108.235 no . .
O(1) C(8) H(8) 111.423 no . .
O(1) C(8) H(9) 108.749 no . .
H(7) C(8) H(8) 109.478 no . .
H(7) C(8) H(9) 109.492 no . .
H(8) C(8) H(9) 109.434 no . .
C(9) C(10) H(10) 109.168 no . .
C(9) C(10) H(11) 109.853 no . .
C(9) C(10) H(12) 109.398 no . .
H(10) C(10) H(11) 109.481 no . .
H(10) C(10) H(12) 109.495 no . .
H(11) C(10) H(12) 109.432 no . .
C(9) C(11) H(13) 109.608 no . .
C(9) C(11) H(14) 108.370 no . .
C(9) C(11) H(15) 110.448 no . .
H(13) C(11) H(14) 109.472 no . .
H(13) C(11) H(15) 109.480 no . .
H(14) C(11) H(15) 109.442 no . .
C(9) C(12) H(16) 111.062 no . .
C(9) C(12) H(17) 108.498 no . .
C(9) C(12) H(18) 108.934 no . .
H(16) C(12) H(17) 109.446 no . .
H(16) C(12) H(18) 109.426 no . .
H(17) C(12) H(18) 109.451 no . .
C(13) C(14) H(19) 111.006 no . .
C(13) C(14) H(20) 108.830 no . .
C(13) C(14) H(21) 108.651 no . .
H(19) C(14) H(20) 109.443 no . .
H(19) C(14) H(21) 109.440 no . .
H(20) C(14) H(21) 109.446 no . .
C(13) C(15) H(22) 111.795 no . .
C(13) C(15) H(23) 107.002 no . .
C(13) C(15) H(24) 109.675 no . .
H(22) C(15) H(23) 109.431 no . .
H(22) C(15) H(24) 109.437 no . .
H(23) C(15) H(24) 109.451 no . .
C(13) C(16) H(25) 109.933 no . .
C(13) C(16) H(26) 107.251 no . .
C(13) C(16) H(27) 111.281 no . .
H(25) C(16) H(26) 109.446 no . .
H(25) C(16) H(27) 109.444 no . .
H(26) C(16) H(27) 109.445 no . .
C(17) C(18) H(28) 109.160 no . .
C(17) C(18) H(29) 109.321 no . .
C(17) C(18) H(30) 110.025 no . .
H(28) C(18) H(29) 109.441 no . .
H(28) C(18) H(30) 109.440 no . .
H(29) C(18) H(30) 109.439 no . .
C(17) C(19) H(31) 109.344 no . .
C(17) C(19) H(32) 110.273 no . .
C(17) C(19) H(33) 108.887 no . .
H(31) C(19) H(32) 109.430 no . .
H(31) C(19) H(33) 109.448 no . .
H(32) C(19) H(33) 109.442 no . .
C(17) C(20) H(34) 108.884 no . .
C(17) C(20) H(35) 109.521 no . .
C(17) C(20) H(36) 110.009 no . .
H(34) C(20) H(35) 109.490 no . .
H(34) C(20) H(36) 109.480 no . .
H(35) C(20) H(36) 109.441 no . .
C(21) C(22) H(37) 110.276 no . .
C(21) C(22) H(38) 109.120 no . .
C(21) C(22) H(39) 109.110 no . .
H(37) C(22) H(38) 109.436 no . .
H(37) C(22) H(39) 109.453 no . .
H(38) C(22) H(39) 109.429 no . .
C(21) C(23) H(40) 108.815 no . .
C(21) C(23) H(41) 108.875 no . .
C(21) C(23) H(42) 110.808 no . .
H(40) C(23) H(41) 109.440 no . .
H(40) C(23) H(42) 109.437 no . .
H(41) C(23) H(42) 109.444 no . .
C(21) C(24) H(43) 109.364 no . .
C(21) C(24) H(44) 109.503 no . .
C(21) C(24) H(45) 109.558 no . .
H(43) C(24) H(44) 109.476 no . .
H(43) C(24) H(45) 109.483 no . .
H(44) C(24) H(45) 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
Mo(1) P(1) 2.4600(13) yes .
Mo(1) P(2) 2.4675(11) yes .
Mo(1) N(1) 2.184(4) yes .
Mo(1) N(2) 2.015(4) yes .
Mo(1) N(4) 2.005(4) yes .
Mo(1) N(6) 2.027(3) yes .
P(1) C(1) 1.846(5) yes .
P(1) C(9) 1.897(5) yes .
P(1) C(13) 1.903(5) yes .
P(2) C(7) 1.855(6) yes .
P(2) C(17) 1.893(4) yes .
P(2) C(21) 1.896(5) yes .
O(1) C(4) 1.364(6) yes .
O(1) C(8) 1.436(8) yes .
N(1) C(2) 1.359(6) yes .
N(1) C(6) 1.362(5) yes .
N(2) N(3) 1.117(6) yes .
N(4) N(5) 1.125(6) yes .
N(6) N(6) 1.139(4) yes 2_656
C(1) C(2) 1.522(6) yes .
C(2) C(3) 1.393(8) yes .
C(3) C(4) 1.376(6) yes .
C(4) C(5) 1.394(7) yes .
C(5) C(6) 1.389(7) yes .
C(6) C(7) 1.524(7) yes .
C(9) C(10) 1.516(7) yes .
C(9) C(11) 1.533(8) yes .
C(9) C(12) 1.537(8) yes .
C(13) C(14) 1.525(7) yes .
C(13) C(15) 1.539(8) yes .
C(13) C(16) 1.535(7) yes .
C(17) C(18) 1.535(8) yes .
C(17) C(19) 1.530(7) yes .
C(17) C(20) 1.541(6) yes .
C(21) C(22) 1.541(6) yes .
C(21) C(23) 1.529(9) yes .
C(21) C(24) 1.531(6) yes .
C(25) C(26) 1.06(3) yes .
C(25) C(30) 1.29(4) yes 7_566
C(26) C(27) 1.18(2) yes .
C(26) C(29) 1.61(3) yes 7_566
C(26) C(30) 1.21(3) yes 7_566
C(27) C(28) 1.28(3) yes .
C(27) C(29) 1.89(3) yes .
C(27) C(29) 1.65(3) yes 7_566
C(27) C(30) 1.96(3) yes 7_566
C(28) C(29) 0.98(2) yes .
C(28) C(29) 1.789(17) yes 7_566
C(28) C(30) 1.49(3) yes .
C(29) C(29) 1.406(18) yes 7_566
C(29) C(30) 1.03(3) yes .
C(1) H(1) 0.970 no .
C(1) H(2) 0.970 no .
C(3) H(3) 0.930 no .
C(5) H(4) 0.930 no .
C(7) H(5) 0.970 no .
C(7) H(6) 0.970 no .
C(8) H(7) 0.960 no .
C(8) H(8) 0.960 no .
C(8) H(9) 0.960 no .
C(10) H(10) 0.960 no .
C(10) H(11) 0.960 no .
C(10) H(12) 0.960 no .
C(11) H(13) 0.960 no .
C(11) H(14) 0.960 no .
C(11) H(15) 0.960 no .
C(12) H(16) 0.960 no .
C(12) H(17) 0.960 no .
C(12) H(18) 0.960 no .
C(14) H(19) 0.960 no .
C(14) H(20) 0.960 no .
C(14) H(21) 0.960 no .
C(15) H(22) 0.960 no .
C(15) H(23) 0.960 no .
C(15) H(24) 0.960 no .
C(16) H(25) 0.960 no .
C(16) H(26) 0.960 no .
C(16) H(27) 0.960 no .
C(18) H(28) 0.960 no .
C(18) H(29) 0.960 no .
C(18) H(30) 0.960 no .
C(19) H(31) 0.960 no .
C(19) H(32) 0.960 no .
C(19) H(33) 0.960 no .
C(20) H(34) 0.960 no .
C(20) H(35) 0.960 no .
C(20) H(36) 0.960 no .
C(22) H(37) 0.960 no .
C(22) H(38) 0.960 no .
C(22) H(39) 0.960 no .
C(23) H(40) 0.960 no .
C(23) H(41) 0.960 no .
C(23) H(42) 0.960 no .
C(24) H(43) 0.960 no .
C(24) H(44) 0.960 no .
C(24) H(45) 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
N(1) C(4) 2.806(6) no .
N(1) C(16) 3.323(6) no .
N(1) C(19) 3.374(6) no .
N(2) C(1) 3.233(7) no .
N(2) C(2) 3.410(8) no .
N(2) C(12) 3.092(6) no .
N(2) C(17) 3.505(6) no .
N(2) C(18) 3.399(7) no .
N(2) C(19) 3.349(5) no .
N(3) C(12) 3.193(6) no .
N(3) C(18) 3.405(7) no .
N(3) C(19) 3.439(6) no .
N(4) C(6) 3.462(5) no .
N(4) C(7) 3.257(5) no .
N(4) C(13) 3.495(7) no .
N(4) C(14) 3.388(6) no .
N(4) C(16) 3.298(7) no .
N(4) C(22) 3.035(7) no .
N(5) C(14) 3.391(7) no .
N(5) C(16) 3.404(8) no .
N(5) C(22) 3.145(8) no .
C(1) C(11) 3.288(7) no .
C(1) C(12) 3.402(8) no .
C(1) C(15) 3.419(7) no .
C(1) C(16) 3.177(6) no .
C(2) C(5) 2.728(6) no .
C(2) C(13) 3.560(6) no .
C(2) C(16) 3.133(6) no .
C(3) C(6) 2.737(7) no .
C(3) C(8) 2.811(8) no .
C(6) C(17) 3.576(8) no .
C(6) C(19) 3.121(7) no .
C(7) C(19) 3.138(6) no .
C(7) C(20) 3.468(7) no .
C(7) C(22) 3.496(7) no .
C(7) C(24) 3.173(8) no .
C(9) C(15) 3.388(9) no .
C(10) C(13) 3.459(8) no .
C(10) C(14) 3.359(8) no .
C(11) C(13) 3.567(7) no .
C(11) C(15) 3.191(8) no .
C(17) C(23) 3.357(7) no .
C(18) C(23) 3.340(7) no .
C(20) C(21) 3.354(6) no .
C(20) C(24) 3.285(7) no .
C(25) C(28) 3.33(2) no .
C(25) C(29) 3.43(3) no .
C(26) C(30) 3.57(3) no .
C(30) C(30) 3.43(3) no 7_566
N(5) C(8) 3.516(8) no 6_556
C(8) N(5) 3.516(8) no 6_546
C(24) C(28) 3.489(11) no 7_566
C(28) C(24) 3.489(11) no 7_566
Mo(1) H(1) 3.4906 no .
Mo(1) H(5) 3.4829 no .
Mo(1) H(18) 3.3323 no .
Mo(1) H(21) 3.5877 no .
Mo(1) H(25) 3.3794 no .
Mo(1) H(33) 3.3430 no .
Mo(1) H(38) 3.5679 no .
Mo(1) H(39) 3.4880 no .
P(1) H(11) 3.1311 no .
P(1) H(12) 2.7393 no .
P(1) H(14) 2.8073 no .
P(1) H(15) 3.4528 no .
P(1) H(17) 2.9021 no .
P(1) H(18) 2.8570 no .
P(1) H(20) 3.0347 no .
P(1) H(21) 2.7882 no .
P(1) H(23) 2.8894 no .
P(1) H(24) 3.1972 no .
P(1) H(25) 2.8685 no .
P(1) H(26) 2.9005 no .
P(2) H(28) 2.9947 no .
P(2) H(29) 2.8852 no .
P(2) H(31) 3.0259 no .
P(2) H(33) 2.7567 no .
P(2) H(35) 3.1389 no .
P(2) H(36) 2.9979 no .
P(2) H(38) 2.8029 no .
P(2) H(39) 2.9797 no .
P(2) H(40) 2.7248 no .
P(2) H(41) 3.1295 no .
P(2) H(43) 3.1002 no .
P(2) H(44) 3.0130 no .
O(1) H(3) 2.6446 no .
O(1) H(4) 2.5048 no .
N(1) H(1) 2.8348 no .
N(1) H(2) 3.1406 no .
N(1) H(3) 3.2438 no .
N(1) H(4) 3.2388 no .
N(1) H(5) 2.8059 no .
N(1) H(6) 3.1283 no .
N(1) H(25) 2.8529 no .
N(1) H(26) 3.0363 no .
N(1) H(31) 3.3175 no .
N(1) H(33) 2.7110 no .
N(2) H(1) 2.8976 no .
N(2) H(12) 3.4729 no 2_656
N(2) H(17) 2.8029 no .
N(2) H(18) 2.5816 no .
N(2) H(29) 2.5946 no .
N(2) H(33) 2.5429 no .
N(3) H(1) 3.1112 no .
N(3) H(10) 3.1542 no 2_656
N(3) H(12) 3.4373 no 2_656
N(3) H(17) 2.7022 no .
N(3) H(18) 2.8049 no .
N(3) H(29) 2.5523 no .
N(3) H(32) 3.5993 no .
N(3) H(33) 2.6762 no .
N(4) H(5) 2.9281 no .
N(4) H(21) 2.5946 no .
N(4) H(25) 2.4690 no .
N(4) H(38) 2.4241 no .
N(4) H(39) 2.8602 no .
N(4) H(39) 3.5785 no 2_656
N(5) H(5) 3.1776 no .
N(5) H(19) 3.5785 no .
N(5) H(21) 2.5972 no .
N(5) H(25) 2.5527 no .
N(5) H(38) 2.3747 no .
N(5) H(39) 3.0982 no .
N(5) H(39) 3.4681 no 2_656
N(5) H(40) 3.5993 no 2_656
N(5) H(42) 3.2836 no 2_656
N(6) H(12) 3.1941 no .
N(6) H(12) 3.3116 no 2_656
N(6) H(18) 3.0429 no .
N(6) H(18) 3.4454 no 2_656
N(6) H(39) 3.0359 no .
N(6) H(39) 3.3382 no 2_656
N(6) H(40) 3.5545 no .
C(1) H(3) 2.6826 no .
C(1) H(14) 2.7215 no .
C(1) H(17) 2.9623 no .
C(1) H(23) 2.8834 no .
C(1) H(25) 3.3890 no .
C(1) H(26) 2.6918 no .
C(2) H(25) 3.0619 no .
C(2) H(26) 2.5222 no .
C(2) H(33) 3.3076 no .
C(3) H(1) 2.8277 no .
C(3) H(2) 2.4714 no .
C(3) H(4) 3.2226 no .
C(3) H(7) 2.7071 no .
C(3) H(8) 2.7921 no .
C(3) H(26) 2.9044 no .
C(4) H(7) 2.5992 no .
C(4) H(8) 2.6387 no .
C(4) H(9) 3.1768 no .
C(5) H(3) 3.2241 no .
C(5) H(5) 2.8071 no .
C(5) H(6) 2.4405 no .
C(5) H(31) 3.0240 no .
C(5) H(33) 3.5370 no .
C(6) H(25) 3.4172 no .
C(6) H(31) 2.7184 no .
C(6) H(33) 2.8224 no .
C(7) H(4) 2.6899 no .
C(7) H(31) 2.8041 no .
C(7) H(33) 3.1614 no .
C(7) H(36) 3.0232 no .
C(7) H(38) 3.0354 no .
C(7) H(43) 2.8161 no .
C(7) H(44) 3.2559 no .
C(8) H(3) 2.5155 no .
C(9) H(1) 3.0929 no .
C(9) H(2) 3.3169 no .
C(9) H(20) 3.3203 no .
C(9) H(23) 3.3084 no .
C(9) H(24) 3.1528 no .
C(10) H(13) 3.0000 no .
C(10) H(14) 3.2133 no .
C(10) H(15) 2.4662 no .
C(10) H(16) 2.6372 no .
C(10) H(17) 3.2794 no .
C(10) H(18) 2.6180 no .
C(10) H(20) 2.7374 no .
C(10) H(21) 3.4807 no .
C(10) H(24) 3.3309 no .
C(10) H(29) 3.3890 no 2_656
C(11) H(1) 3.3757 no .
C(11) H(2) 3.2414 no .
C(11) H(10) 2.7832 no .
C(11) H(11) 2.5746 no .
C(11) H(12) 3.3111 no .
C(11) H(16) 2.6273 no .
C(11) H(17) 2.6352 no .
C(11) H(18) 3.2955 no .
C(11) H(23) 2.8639 no .
C(11) H(24) 2.8295 no .
C(12) H(1) 3.1221 no .
C(12) H(10) 2.4676 no .
C(12) H(11) 3.2683 no .
C(12) H(12) 2.7732 no .
C(12) H(13) 2.3726 no .
C(12) H(14) 2.9868 no .
C(12) H(15) 3.1796 no .
C(12) H(18) 3.3197 no 2_656
C(13) H(2) 2.9675 no .
C(13) H(11) 3.2404 no .
C(13) H(12) 3.4442 no .
C(13) H(14) 3.2870 no .
C(14) H(11) 2.9969 no .
C(14) H(12) 3.0908 no .
C(14) H(22) 2.8309 no .
C(14) H(23) 3.3025 no .
C(14) H(24) 2.5980 no .
C(14) H(25) 2.6759 no .
C(14) H(26) 3.2953 no .
C(14) H(27) 2.6691 no .
C(14) H(40) 3.4718 no 2_656
C(15) H(2) 3.0392 no .
C(15) H(11) 3.3575 no .
C(15) H(14) 2.7614 no .
C(15) H(15) 3.0549 no .
C(15) H(19) 2.7616 no .
C(15) H(20) 2.6243 no .
C(15) H(21) 3.3274 no .
C(15) H(25) 3.3088 no .
C(15) H(26) 2.6065 no .
C(15) H(27) 2.6469 no .
C(16) H(2) 3.1491 no .
C(16) H(19) 2.5875 no .
C(16) H(20) 3.3014 no .
C(16) H(21) 2.7337 no .
C(16) H(22) 2.5387 no .
C(16) H(23) 2.7463 no .
C(16) H(24) 3.2892 no .
C(17) H(6) 3.0030 no .
C(17) H(40) 3.2568 no .
C(17) H(41) 3.1453 no .
C(17) H(44) 3.2161 no .
C(18) H(12) 3.5938 no 2_656
C(18) H(31) 3.3066 no .
C(18) H(32) 2.5656 no .
C(18) H(33) 2.7713 no .
C(18) H(34) 2.7004 no .
C(18) H(35) 2.6251 no .
C(18) H(36) 3.3289 no .
C(18) H(40) 2.9283 no .
C(18) H(41) 3.0686 no .
C(19) H(6) 3.1018 no .
C(19) H(28) 3.3162 no .
C(19) H(29) 2.6958 no .
C(19) H(30) 2.6340 no .
C(19) H(34) 2.5457 no .
C(19) H(35) 3.2911 no .
C(19) H(36) 2.7015 no .
C(20) H(6) 3.1396 no .
C(20) H(28) 2.6661 no .
C(20) H(29) 3.3269 no .
C(20) H(30) 2.6681 no .
C(20) H(31) 2.5370 no .
C(20) H(32) 2.7193 no .
C(20) H(33) 3.2866 no .
C(20) H(41) 3.0621 no .
C(20) H(44) 2.5199 no .
C(21) H(5) 3.1096 no .
C(21) H(6) 3.3358 no .
C(21) H(28) 3.3427 no .
C(21) H(35) 3.0471 no .
C(21) H(36) 3.3907 no .
C(22) H(5) 3.2778 no .
C(22) H(39) 3.1259 no 2_656
C(22) H(40) 2.7967 no .
C(22) H(41) 3.2759 no .
C(22) H(42) 2.5065 no .
C(22) H(43) 2.5823 no .
C(22) H(44) 3.3035 no .
C(22) H(45) 2.6796 no .
C(23) H(21) 3.4413 no 2_656
C(23) H(28) 2.6478 no .
C(23) H(35) 3.0121 no .
C(23) H(37) 2.7484 no .
C(23) H(38) 3.2903 no .
C(23) H(39) 2.5368 no .
C(23) H(43) 3.3316 no .
C(23) H(44) 2.7737 no .
C(23) H(45) 2.6220 no .
C(24) H(5) 3.2392 no .
C(24) H(6) 3.1738 no .
C(24) H(35) 2.9085 no .
C(24) H(36) 3.0050 no .
C(24) H(37) 2.5367 no .
C(24) H(38) 2.7505 no .
C(24) H(39) 3.2876 no .
C(24) H(40) 3.3174 no .
C(24) H(41) 2.5752 no .
C(24) H(42) 2.8361 no .
H(1) H(3) 2.9068 no .
H(1) H(14) 2.8878 no .
H(1) H(17) 2.4523 no .
H(1) H(18) 3.4748 no .
H(2) H(3) 2.3088 no .
H(2) H(14) 2.4555 no .
H(2) H(17) 3.5312 no .
H(2) H(23) 2.3118 no .
H(2) H(25) 3.5985 no .
H(2) H(26) 2.5000 no .
H(3) H(7) 2.2410 no .
H(3) H(8) 2.3852 no .
H(3) H(9) 3.4667 no .
H(3) H(26) 3.1443 no .
H(4) H(5) 2.8905 no .
H(4) H(6) 2.2765 no .
H(4) H(31) 3.1865 no .
H(5) H(38) 2.6049 no .
H(5) H(43) 2.6529 no .
H(5) H(44) 3.5420 no .
H(6) H(31) 2.5332 no .
H(6) H(33) 3.3658 no .
H(6) H(36) 2.4808 no .
H(6) H(43) 2.7757 no .
H(6) H(44) 3.0311 no .
H(10) H(13) 3.0078 no .
H(10) H(15) 2.7191 no .
H(10) H(16) 2.3034 no .
H(10) H(17) 3.3787 no .
H(10) H(18) 2.6597 no .
H(10) H(29) 3.3046 no 2_656
H(11) H(13) 3.2283 no .
H(11) H(14) 3.2215 no .
H(11) H(15) 2.2146 no .
H(11) H(16) 3.4247 no .
H(11) H(18) 3.5414 no .
H(11) H(20) 2.2116 no .
H(11) H(21) 3.3412 no .
H(11) H(24) 2.6960 no .
H(11) H(29) 3.4697 no 2_656
H(12) H(15) 3.3634 no .
H(12) H(16) 3.1109 no .
H(12) H(18) 2.6066 no .
H(12) H(20) 2.5759 no .
H(12) H(21) 2.9606 no .
H(12) H(28) 3.4774 no 2_656
H(12) H(29) 2.8663 no 2_656
H(12) H(40) 3.5841 no 2_656
H(13) H(16) 2.2645 no .
H(13) H(17) 2.4361 no .
H(13) H(18) 3.3131 no .
H(14) H(16) 3.3350 no .
H(14) H(17) 2.9038 no .
H(14) H(23) 2.1924 no .
H(14) H(24) 2.6471 no .
H(15) H(16) 3.2124 no .
H(15) H(17) 3.5167 no .
H(15) H(23) 2.9196 no .
H(15) H(24) 2.4375 no .
H(16) H(16) 3.3311 no 2_656
H(16) H(18) 3.2155 no 2_656
H(18) H(18) 2.5802 no 2_656
H(19) H(22) 2.7533 no .
H(19) H(24) 2.9152 no .
H(19) H(25) 2.8387 no .
H(19) H(26) 3.4738 no .
H(19) H(27) 2.4217 no .
H(20) H(22) 3.0582 no .
H(20) H(23) 3.4327 no .
H(20) H(24) 2.3542 no .
H(20) H(25) 3.5790 no .
H(20) H(27) 3.5010 no .
H(20) H(28) 3.5578 no 2_656
H(20) H(40) 3.4167 no 2_656
H(21) H(24) 3.4649 no .
H(21) H(25) 2.5854 no .
H(21) H(26) 3.5817 no .
H(21) H(27) 3.0532 no .
H(21) H(40) 2.7758 no 2_656
H(21) H(42) 3.3128 no 2_656
H(22) H(25) 3.4550 no .
H(22) H(26) 2.7086 no .
H(22) H(27) 2.3679 no .
H(23) H(25) 3.5952 no .
H(23) H(26) 2.5456 no .
H(23) H(27) 3.0796 no .
H(24) H(26) 3.5248 no .
H(24) H(27) 3.4556 no .
H(28) H(32) 3.4537 no .
H(28) H(34) 2.9937 no .
H(28) H(35) 2.4401 no .
H(28) H(36) 3.5236 no .
H(28) H(40) 2.2582 no .
H(28) H(41) 2.2984 no .
H(28) H(42) 3.4861 no .
H(29) H(32) 2.8277 no .
H(29) H(33) 2.6395 no .
H(29) H(34) 3.5665 no .
H(29) H(35) 3.5145 no .
H(29) H(40) 3.0462 no .
H(30) H(31) 3.4548 no .
H(30) H(32) 2.3534 no .
H(30) H(33) 3.0470 no .
H(30) H(34) 2.5226 no .
H(30) H(35) 2.8706 no .
H(30) H(36) 3.5664 no .
H(31) H(34) 2.6484 no .
H(31) H(35) 3.4608 no .
H(31) H(36) 2.4365 no .
H(32) H(34) 2.4646 no .
H(32) H(35) 3.5410 no .
H(32) H(36) 3.1189 no .
H(33) H(34) 3.4691 no .
H(33) H(36) 3.5153 no .
H(34) H(44) 3.3791 no .
H(35) H(40) 3.3939 no .
H(35) H(41) 2.3116 no .
H(35) H(43) 3.5800 no .
H(35) H(44) 2.1332 no .
H(35) H(45) 3.4252 no .
H(36) H(41) 3.5401 no .
H(36) H(43) 3.2685 no .
H(36) H(44) 2.2098 no .
H(37) H(37) 3.4455 no 2_656
H(37) H(39) 3.2567 no 2_656
H(37) H(40) 3.2632 no .
H(37) H(41) 3.4973 no .
H(37) H(42) 2.4770 no .
H(37) H(43) 2.6639 no .
H(37) H(44) 3.4602 no .
H(37) H(45) 2.4074 no .
H(38) H(39) 3.3454 no 2_656
H(38) H(40) 3.5722 no .
H(38) H(42) 3.4416 no .
H(38) H(43) 2.5308 no .
H(38) H(44) 3.5794 no .
H(38) H(45) 3.1268 no .
H(39) H(39) 2.3663 no 2_656
H(39) H(40) 2.5590 no .
H(39) H(41) 3.4672 no .
H(39) H(42) 2.5259 no .
H(39) H(43) 3.5050 no .
H(39) H(45) 3.4775 no .
H(40) H(44) 3.5401 no .
H(40) H(45) 3.5413 no .
H(41) H(43) 3.4972 no .
H(41) H(44) 2.5106 no .
H(41) H(45) 2.6689 no .
H(42) H(44) 3.2605 no .
H(42) H(45) 2.6262 no .
O(1) H(1) 3.4225 no 6_556
O(1) H(2) 2.9414 no 6_556
O(1) H(14) 3.1198 no 6_556
O(1) H(30) 3.5656 no 7_556
O(1) H(34) 2.9216 no 7_556
N(3) H(37) 3.5283 no 1_545
N(3) H(43) 3.2332 no 1_545
N(3) H(45) 3.1200 no 1_545
N(4) H(9) 3.5097 no 6_556
N(5) H(8) 3.5535 no 6_556
N(5) H(9) 2.7859 no 6_556
N(5) H(13) 2.8704 no 1_565
N(5) H(16) 3.4572 no 1_565
C(4) H(34) 3.0696 no 7_556
C(5) H(3) 3.3011 no 6_556
C(5) H(7) 3.4425 no 6_556
C(5) H(34) 3.3005 no 7_556
C(6) H(7) 3.3927 no 6_556
C(7) H(7) 3.2831 no 6_556
C(8) H(5) 3.0999 no 6_546
C(8) H(13) 3.4886 no 6_556
C(8) H(14) 3.3482 no 6_556
C(8) H(25) 3.2686 no 6_546
C(8) H(34) 3.4894 no 7_556
C(10) H(24) 3.0807 no 3_657
C(11) H(9) 3.0643 no 6_546
C(11) H(28) 3.4971 no 4_555
C(11) H(30) 3.4474 no 4_555
C(12) H(37) 3.2339 no 1_545
C(12) H(37) 3.5287 no 2_646
C(12) H(38) 3.3979 no 1_545
C(14) H(41) 3.5419 no 4_565
C(15) H(10) 3.5379 no 3_657
C(15) H(11) 3.4575 no 3_657
C(15) H(29) 3.5564 no 4_555
C(15) H(30) 3.0506 no 4_555
C(15) H(45) 3.3253 no 4_565
C(16) H(8) 3.1146 no 6_556
C(18) H(14) 3.5320 no 4_554
C(18) H(15) 3.4237 no 4_554
C(18) H(23) 3.3648 no 4_554
C(18) H(24) 3.3707 no 4_554
C(19) H(31) 3.1433 no 7_556
C(22) H(16) 3.3068 no 1_565
C(22) H(16) 3.4479 no 2_666
C(22) H(17) 3.4003 no 1_565
C(23) H(19) 3.1223 no 4_564
C(24) H(22) 3.1782 no 4_564
C(24) H(27) 3.5839 no 4_564
C(25) H(1) 3.2898 no 1_565
C(25) H(3) 3.5512 no 1_565
C(25) H(7) 3.3379 no 6_556
C(25) H(26) 3.5808 no 6_556
C(25) H(36) 3.5102 no 7_566
C(26) H(6) 3.3842 no .
C(26) H(26) 3.3913 no 6_556
C(26) H(27) 3.5706 no 6_556
C(26) H(36) 3.5039 no 7_566
C(27) H(4) 3.4249 no .
C(27) H(6) 3.1975 no .
C(27) H(22) 3.3840 no 6_556
C(27) H(26) 3.5385 no 6_556
C(27) H(44) 3.2134 no 7_566
C(28) H(6) 3.5049 no .
C(28) H(32) 3.1472 no 7_556
C(28) H(36) 3.3241 no .
C(28) H(43) 3.1202 no 7_566
C(28) H(44) 3.1935 no 7_566
C(29) H(36) 3.1607 no .
C(29) H(43) 3.2791 no 7_566
C(29) H(44) 3.4462 no .
C(29) H(44) 3.4784 no 7_566
C(30) H(36) 3.1946 no .
C(30) H(43) 3.0730 no 7_566
H(1) O(1) 3.4225 no 6_546
H(1) C(25) 3.2898 no 1_545
H(1) H(9) 3.4449 no 6_546
H(2) O(1) 2.9414 no 6_546
H(2) H(4) 3.3161 no 6_546
H(3) C(5) 3.3011 no 6_546
H(3) C(25) 3.5512 no 1_545
H(3) H(4) 3.0140 no 6_546
H(4) C(27) 3.4249 no .
H(4) H(2) 3.3161 no 6_556
H(4) H(3) 3.0140 no 6_556
H(4) H(7) 3.3027 no 6_556
H(4) H(32) 3.2532 no 7_556
H(4) H(34) 3.3143 no 7_556
H(5) C(8) 3.0999 no 6_556
H(5) H(7) 2.4458 no 6_556
H(5) H(8) 3.3579 no 6_556
H(5) H(9) 3.0614 no 6_556
H(6) C(26) 3.3842 no .
H(6) C(27) 3.1975 no .
H(6) C(28) 3.5049 no .
H(6) H(7) 3.4302 no 6_556
H(7) C(5) 3.4425 no 6_546
H(7) C(6) 3.3927 no 6_546
H(7) C(7) 3.2831 no 6_546
H(7) C(25) 3.3379 no 6_546
H(7) H(4) 3.3027 no 6_546
H(7) H(5) 2.4458 no 6_546
H(7) H(6) 3.4302 no 6_546
H(8) N(5) 3.5535 no 6_546
H(8) C(16) 3.1146 no 6_546
H(8) H(5) 3.3579 no 6_546
H(8) H(25) 2.6185 no 6_546
H(8) H(26) 3.2840 no 6_546
H(8) H(27) 2.9571 no 6_546
H(8) H(34) 3.1541 no 7_556
H(8) H(35) 3.2296 no 7_556
H(9) N(4) 3.5097 no 6_546
H(9) N(5) 2.7859 no 6_546
H(9) C(11) 3.0643 no 6_556
H(9) H(1) 3.4449 no 6_556
H(9) H(5) 3.0614 no 6_546
H(9) H(13) 2.5708 no 6_556
H(9) H(14) 2.6903 no 6_556
H(9) H(17) 3.4426 no 6_556
H(9) H(25) 3.1490 no 6_546
H(10) C(15) 3.5379 no 3_657
H(10) H(20) 3.5237 no 3_657
H(10) H(22) 3.3740 no 3_657
H(10) H(24) 2.8426 no 3_657
H(10) H(37) 3.2932 no 2_646
H(10) H(45) 3.2564 no 2_646
H(11) C(15) 3.4575 no 3_657
H(11) H(11) 2.6892 no 3_657
H(11) H(15) 3.0741 no 3_657
H(11) H(20) 3.0708 no 3_657
H(11) H(24) 2.5330 no 3_657
H(12) H(24) 3.4583 no 3_657
H(13) N(5) 2.8704 no 1_545
H(13) C(8) 3.4886 no 6_546
H(13) H(9) 2.5708 no 6_546
H(13) H(42) 3.5594 no 2_646
H(14) O(1) 3.1198 no 6_546
H(14) C(8) 3.3482 no 6_546
H(14) C(18) 3.5320 no 4_555
H(14) H(9) 2.6903 no 6_546
H(14) H(28) 3.3214 no 4_555
H(14) H(30) 2.8880 no 4_555
H(15) C(18) 3.4237 no 4_555
H(15) H(11) 3.0741 no 3_657
H(15) H(20) 2.7732 no 3_657
H(15) H(28) 2.9507 no 4_555
H(15) H(30) 3.1525 no 4_555
H(16) N(5) 3.4572 no 1_545
H(16) C(22) 3.3068 no 1_545
H(16) C(22) 3.4479 no 2_646
H(16) H(37) 2.8807 no 1_545
H(16) H(37) 2.6335 no 2_646
H(16) H(38) 2.9973 no 1_545
H(16) H(39) 3.5486 no 1_545
H(16) H(39) 3.4483 no 2_646
H(16) H(42) 3.5140 no 2_646
H(17) C(22) 3.4003 no 1_545
H(17) H(9) 3.4426 no 6_546
H(17) H(37) 2.9755 no 1_545
H(17) H(38) 2.9290 no 1_545
H(18) H(37) 3.3205 no 1_545
H(19) C(23) 3.1223 no 4_565
H(19) H(41) 2.5917 no 4_565
H(19) H(42) 2.7846 no 4_565
H(19) H(45) 3.3463 no 4_565
H(20) H(10) 3.5237 no 3_657
H(20) H(11) 3.0708 no 3_657
H(20) H(15) 2.7732 no 3_657
H(22) C(24) 3.1782 no 4_565
H(22) C(27) 3.3840 no 6_546
H(22) H(10) 3.3740 no 3_657
H(22) H(29) 3.4985 no 4_555
H(22) H(30) 3.2139 no 4_555
H(22) H(44) 3.0977 no 4_565
H(22) H(45) 2.4414 no 4_565
H(23) C(18) 3.3648 no 4_555
H(23) H(29) 3.4593 no 4_555
H(23) H(30) 2.5490 no 4_555
H(24) C(10) 3.0807 no 3_657
H(24) C(18) 3.3707 no 4_555
H(24) H(10) 2.8426 no 3_657
H(24) H(11) 2.5330 no 3_657
H(24) H(12) 3.4583 no 3_657
H(24) H(28) 3.5426 no 4_555
H(24) H(29) 3.1392 no 4_555
H(24) H(30) 2.9124 no 4_555
H(24) H(45) 3.5324 no 4_565
H(25) C(8) 3.2686 no 6_556
H(25) H(8) 2.6185 no 6_556
H(25) H(9) 3.1490 no 6_556
H(26) C(25) 3.5808 no 6_546
H(26) C(26) 3.3913 no 6_546
H(26) C(27) 3.5385 no 6_546
H(26) H(8) 3.2840 no 6_556
H(27) C(24) 3.5839 no 4_565
H(27) C(26) 3.5706 no 6_546
H(27) H(8) 2.9571 no 6_556
H(27) H(35) 2.7947 no 4_565
H(27) H(41) 3.1270 no 4_565
H(27) H(44) 2.9655 no 4_565
H(27) H(45) 3.3476 no 4_565
H(28) C(11) 3.4971 no 4_554
H(28) H(14) 3.3214 no 4_554
H(28) H(15) 2.9507 no 4_554
H(28) H(24) 3.5426 no 4_554
H(29) C(15) 3.5564 no 4_554
H(29) H(22) 3.4985 no 4_554
H(29) H(23) 3.4593 no 4_554
H(29) H(24) 3.1392 no 4_554
H(30) O(1) 3.5656 no 7_556
H(30) C(11) 3.4474 no 4_554
H(30) C(15) 3.0506 no 4_554
H(30) H(14) 2.8880 no 4_554
H(30) H(15) 3.1525 no 4_554
H(30) H(22) 3.2139 no 4_554
H(30) H(23) 2.5490 no 4_554
H(30) H(24) 2.9124 no 4_554
H(31) C(19) 3.1433 no 7_556
H(31) H(31) 2.5866 no 7_556
H(31) H(32) 2.8421 no 7_556
H(31) H(34) 3.1280 no 7_556
H(31) H(36) 3.4487 no 7_556
H(32) C(28) 3.1472 no 7_556
H(32) H(4) 3.2532 no 7_556
H(32) H(31) 2.8421 no 7_556
H(32) H(36) 3.4562 no 7_556
H(34) O(1) 2.9216 no 7_556
H(34) C(4) 3.0696 no 7_556
H(34) C(5) 3.3005 no 7_556
H(34) C(8) 3.4894 no 7_556
H(34) H(4) 3.3143 no 7_556
H(34) H(8) 3.1541 no 7_556
H(34) H(31) 3.1280 no 7_556
H(35) H(8) 3.2296 no 7_556
H(35) H(27) 2.7947 no 4_564
H(36) C(25) 3.5102 no 7_566
H(36) C(26) 3.5039 no 7_566
H(36) C(28) 3.3241 no .
H(36) C(29) 3.1607 no .
H(36) C(30) 3.1946 no .
H(36) H(31) 3.4487 no 7_556
H(36) H(32) 3.4562 no 7_556
H(37) N(3) 3.5283 no 1_565
H(37) C(12) 3.2339 no 1_565
H(37) C(12) 3.5287 no 2_666
H(37) H(10) 3.2932 no 2_666
H(37) H(16) 2.8807 no 1_565
H(37) H(16) 2.6335 no 2_666
H(37) H(17) 2.9755 no 1_565
H(37) H(18) 3.3205 no 1_565
H(38) C(12) 3.3979 no 1_565
H(38) H(16) 2.9973 no 1_565
H(38) H(17) 2.9290 no 1_565
H(39) H(16) 3.5486 no 1_565
H(39) H(16) 3.4483 no 2_666
H(41) C(14) 3.5419 no 4_564
H(41) H(19) 2.5917 no 4_564
H(41) H(27) 3.1270 no 4_564
H(42) H(13) 3.5594 no 2_666
H(42) H(16) 3.5140 no 2_666
H(42) H(19) 2.7846 no 4_564
H(43) N(3) 3.2332 no 1_565
H(43) C(28) 3.1202 no 7_566
H(43) C(29) 3.2791 no 7_566
H(43) C(30) 3.0730 no 7_566
H(44) C(27) 3.2134 no 7_566
H(44) C(28) 3.1935 no 7_566
H(44) C(29) 3.4462 no .
H(44) C(29) 3.4784 no 7_566
H(44) H(22) 3.0977 no 4_564
H(44) H(27) 2.9655 no 4_564
H(45) N(3) 3.1200 no 1_565
H(45) C(15) 3.3253 no 4_564
H(45) H(10) 3.2564 no 2_666
H(45) H(19) 3.3463 no 4_564
H(45) H(22) 2.4414 no 4_564
H(45) H(24) 3.5324 no 4_564
H(45) H(27) 3.3476 no 4_564
