#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:41:30 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179419 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331630.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_4331630
loop_
_publ_author_name
'Takahiko Ogawa'
'Yuji Kajita'
'Yuko Wasada-Tsutsui'
'Hiroaki Wasada'
'Hideki Masuda'
_publ_contact_author_address
'gokiso-cho, showa-ku, nagoya 466-8555, Japan'
_publ_contact_author_email       masuda.hideki@nitech.ac.jp
_publ_contact_author_fax         +81-52-735-5209
_publ_contact_author_name        'Hideki Masuda'
_publ_contact_author_phone       +81-52-735-5228
_publ_section_title
;
 Preparation, Characterization, and Reactivity of Dinitrogen Molybdenum
 Complexes with Bis(diphenylphosphino)amine Derivative Ligands that Form a
 Unique 4-Membered P-N-P Chelate Ring
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              182
_journal_page_last               195
_journal_paper_doi               10.1021/ic301577a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C88 H63 Mo N6 O4 P4'
_chemical_formula_sum            'C88 H63 Mo N6 O4 P4'
_chemical_formula_weight         1488.27
_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                95.201(5)
_cell_angle_beta                 94.064(4)
_cell_angle_gamma                102.522(5)
_cell_formula_units_Z            2
_cell_length_a                   11.273(4)
_cell_length_b                   18.535(6)
_cell_length_c                   20.253(7)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     4096(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30139
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1496.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17544
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1124P)²+5.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                12440
_reflns_number_total             17544
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic301577a_si_002_1.cif
_cod_data_source_block           23,5iPrPh
_cod_original_cell_volume        4096(3)
_cod_database_code               4331630
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 0.0000 1.0000 0.5000 0.03091(13) Uani 1.0 2 d .
Mo2 Mo 0.5000 1.0000 1.0000 0.03297(13) Uani 1.0 2 d .
P1 P -0.13516(8) 0.88513(6) 0.45224(5) 0.0338(3) Uani 1.0 2 d .
P2 P 0.09563(8) 0.89615(5) 0.49688(5) 0.0324(3) Uani 1.0 2 d .
P3 P 0.31226(9) 0.90792(6) 0.97513(5) 0.0360(3) Uani 1.0 2 d .
P4 P 0.52527(9) 0.88739(6) 0.93795(5) 0.0356(3) Uani 1.0 2 d .
O1A O -0.005(2) 0.5654(7) 0.2528(9) 0.249(9) Uani 0.7500 2 d .
O1B O 0.074(8) 0.621(7) 0.218(6) 0.52(10) Uani 0.2500 2 d .
O2 O 0.3762(19) 0.6808(13) 0.2492(12) 0.385(13) Uani 1.0 2 d .
O4A O -0.142(3) 0.5595(9) 0.6898(11) 0.154(7) Uani 0.5000 2 d .
O4B O -0.1844(17) 0.6889(9) 0.6692(8) 0.145(6) Uani 0.5000 2 d .
O5A O 0.3522(18) 0.524(2) -0.0339(11) 0.404(16) Uani 1.0 2 d .
N1 N -0.0502(3) 0.98416(19) 0.59460(18) 0.0395(8) Uani 1.0 2 d .
N2 N -0.0730(4) 0.9783(3) 0.6449(3) 0.0586(11) Uani 1.0 2 d .
N3 N 0.4691(3) 1.05159(19) 0.91577(17) 0.0373(7) Uani 1.0 2 d .
N4 N 0.4577(5) 1.0809(3) 0.8741(3) 0.0597(11) Uani 1.0 2 d .
N5 N -0.0324(3) 0.82833(18) 0.46517(16) 0.0344(7) Uani 1.0 2 d .
N6 N 0.3707(3) 0.8420(2) 0.92723(17) 0.0390(8) Uani 1.0 2 d .
C1 C -0.2749(4) 0.8392(3) 0.4854(2) 0.0404(9) Uani 1.0 2 d .
C2 C -0.2698(4) 0.8177(3) 0.5492(3) 0.0549(13) Uani 1.0 2 d .
C3 C -0.3744(5) 0.7833(4) 0.5763(3) 0.0628(14) Uani 1.0 2 d .
C4 C -0.4862(5) 0.7720(4) 0.5408(3) 0.0637(14) Uani 1.0 2 d .
C5 C -0.4938(5) 0.7947(4) 0.4786(4) 0.0745(18) Uani 1.0 2 d .
C6 C -0.3893(4) 0.8283(3) 0.4510(3) 0.0571(13) Uani 1.0 2 d .
C7 C -0.1788(4) 0.8753(3) 0.36234(19) 0.0365(9) Uani 1.0 2 d .
C8 C -0.1410(5) 0.8268(3) 0.3167(3) 0.0481(11) Uani 1.0 2 d .
C9 C -0.1718(5) 0.8267(4) 0.2490(3) 0.0614(14) Uani 1.0 2 d .
C10 C -0.2417(5) 0.8737(4) 0.2273(3) 0.0612(14) Uani 1.0 2 d .
C11 C -0.2791(5) 0.9227(3) 0.2721(3) 0.0527(12) Uani 1.0 2 d .
C12 C -0.2443(4) 0.9250(3) 0.3394(3) 0.0444(10) Uani 1.0 2 d .
C13 C 0.1569(4) 0.8630(3) 0.5718(2) 0.0379(9) Uani 1.0 2 d .
C14 C 0.0782(5) 0.8393(3) 0.6192(3) 0.0516(12) Uani 1.0 2 d .
C15 C 0.1214(6) 0.8199(4) 0.6795(3) 0.0631(14) Uani 1.0 2 d .
C16 C 0.2437(6) 0.8237(3) 0.6934(3) 0.0623(14) Uani 1.0 2 d .
C17 C 0.3223(5) 0.8470(4) 0.6467(3) 0.0640(15) Uani 1.0 2 d .
C18 C 0.2796(4) 0.8664(3) 0.5862(3) 0.0519(12) Uani 1.0 2 d .
C19 C 0.2119(4) 0.8932(3) 0.4388(2) 0.0368(9) Uani 1.0 2 d .
C20 C 0.3146(4) 0.9525(3) 0.4461(3) 0.0480(11) Uani 1.0 2 d .
C21 C 0.4038(4) 0.9560(3) 0.4021(3) 0.0538(12) Uani 1.0 2 d .
C22 C 0.3904(5) 0.9023(4) 0.3493(3) 0.0583(13) Uani 1.0 2 d .
C23 C 0.2873(5) 0.8446(3) 0.3396(3) 0.0545(12) Uani 1.0 2 d .
C24 C 0.1983(4) 0.8395(3) 0.3843(3) 0.0442(10) Uani 1.0 2 d .
C25 C -0.0514(4) 0.7486(3) 0.4573(2) 0.0373(9) Uani 1.0 2 d .
C26 C -0.1652(4) 0.7034(3) 0.4333(3) 0.0426(10) Uani 1.0 2 d .
C27 C -0.1835(4) 0.6267(3) 0.4260(3) 0.0514(12) Uani 1.0 2 d .
C28 C -0.0870(5) 0.5953(3) 0.4425(3) 0.0565(13) Uani 1.0 2 d .
C29 C 0.0284(4) 0.6384(3) 0.4658(3) 0.0459(10) Uani 1.0 2 d .
C30 C 0.0441(4) 0.7151(3) 0.4732(3) 0.0402(9) Uani 1.0 2 d .
C31 C -0.3084(6) 0.5782(4) 0.4008(5) 0.086(3) Uani 1.0 2 d .
C34 C 0.1355(5) 0.6034(3) 0.4819(3) 0.0625(15) Uani 1.0 2 d .
C35 C 0.1906(7) 0.6263(4) 0.5533(4) 0.082(2) Uani 1.0 2 d .
C36 C 0.2319(6) 0.6218(4) 0.4337(5) 0.088(2) Uani 1.0 2 d .
C37 C 0.1826(4) 0.9220(3) 0.9224(2) 0.0388(9) Uani 1.0 2 d .
C38 C 0.0752(4) 0.9304(4) 0.9482(3) 0.0607(14) Uani 1.0 2 d .
C39 C -0.0170(5) 0.9488(5) 0.9077(3) 0.079(2) Uani 1.0 2 d .
C40 C -0.0026(5) 0.9600(4) 0.8435(3) 0.0681(16) Uani 1.0 2 d .
C41 C 0.1032(5) 0.9507(3) 0.8169(3) 0.0565(13) Uani 1.0 2 d .
C42 C 0.1962(4) 0.9338(3) 0.8564(3) 0.0481(11) Uani 1.0 2 d .
C43 C 0.2425(4) 0.8621(3) 1.0440(3) 0.0461(10) Uani 1.0 2 d .
C44 C 0.2175(7) 0.7875(4) 1.0487(3) 0.0757(18) Uani 1.0 2 d .
C45 C 0.1641(9) 0.7573(4) 1.1022(4) 0.105(3) Uani 1.0 2 d .
C46 C 0.1381(7) 0.8035(4) 1.1533(4) 0.085(2) Uani 1.0 2 d .
C47 C 0.1686(6) 0.8788(4) 1.1517(3) 0.0672(15) Uani 1.0 2 d .
C48 C 0.2210(5) 0.9072(3) 1.0972(3) 0.0519(11) Uani 1.0 2 d .
C49 C 0.5808(4) 0.8837(3) 0.8554(2) 0.0419(9) Uani 1.0 2 d .
C50 C 0.6721(5) 0.8475(4) 0.8378(3) 0.0641(15) Uani 1.0 2 d .
C51 C 0.7196(5) 0.8547(5) 0.7768(3) 0.085(3) Uani 1.0 2 d .
C52 C 0.6797(6) 0.8991(5) 0.7332(3) 0.078(2) Uani 1.0 2 d .
C53 C 0.5896(6) 0.9339(4) 0.7489(3) 0.0696(16) Uani 1.0 2 d .
C54 C 0.5392(5) 0.9263(3) 0.8090(3) 0.0522(11) Uani 1.0 2 d .
C55 C 0.6075(4) 0.8276(3) 0.9806(2) 0.0431(10) Uani 1.0 2 d .
C56 C 0.7231(4) 0.8614(3) 1.0112(3) 0.0519(12) Uani 1.0 2 d .
C57 C 0.7954(5) 0.8204(4) 1.0423(3) 0.0640(15) Uani 1.0 2 d .
C58 C 0.7533(7) 0.7470(4) 1.0449(4) 0.082(2) Uani 1.0 2 d .
C59 C 0.6372(8) 0.7117(4) 1.0160(4) 0.092(3) Uani 1.0 2 d .
C60 C 0.5659(6) 0.7529(4) 0.9841(3) 0.0690(16) Uani 1.0 2 d .
C61 C 0.3070(4) 0.7781(3) 0.8859(2) 0.0399(9) Uani 1.0 2 d .
C62 C 0.1789(5) 0.7552(3) 0.8843(3) 0.0515(11) Uani 1.0 2 d .
C63 C 0.1142(5) 0.6926(3) 0.8446(4) 0.0633(15) Uani 1.0 2 d .
C64 C 0.1770(6) 0.6522(3) 0.8044(4) 0.0673(15) Uani 1.0 2 d .
C65 C 0.3034(5) 0.6728(3) 0.8049(3) 0.0565(12) Uani 1.0 2 d .
C66 C 0.3667(4) 0.7354(3) 0.8457(3) 0.0439(10) Uani 1.0 2 d .
C67 C -0.0237(6) 0.6687(4) 0.8446(6) 0.106(3) Uani 1.0 2 d .
C68 C -0.0878(6) 0.7268(5) 0.8401(6) 0.126(4) Uani 1.0 2 d .
C70 C 0.3700(6) 0.6283(4) 0.7612(4) 0.0753(17) Uani 1.0 2 d .
C71 C 0.4667(9) 0.6000(5) 0.8014(5) 0.117(4) Uani 1.0 2 d .
C72 C 0.4246(8) 0.6726(5) 0.7060(4) 0.097(3) Uani 1.0 2 d .
C73 C -0.068(4) 0.5614(10) 0.1860(15) 0.38(3) Uani 1.0 2 d .
C74 C -0.1117(17) 0.6240(11) 0.1829(11) 0.229(9) Uani 1.0 2 d .
C75 C -0.0456(14) 0.6779(6) 0.2343(7) 0.134(4) Uani 1.0 2 d .
C76 C 0.0171(16) 0.6483(6) 0.2755(7) 0.155(5) Uani 1.0 2 d .
C77 C 0.4671(16) 0.7388(10) 0.2289(12) 0.260(12) Uani 1.0 2 d .
C78 C 0.514(2) 0.7082(14) 0.1751(12) 0.269(14) Uani 1.0 2 d .
C79 C 0.486(3) 0.633(2) 0.1700(17) 0.302(15) Uani 1.0 2 d .
C80 C 0.388(4) 0.6111(13) 0.2093(17) 0.314(15) Uani 1.0 2 d .
C81 C -0.2640(18) 0.5591(7) 0.6794(9) 0.172(7) Uani 1.0 2 d .
C82 C -0.2865(14) 0.6210(14) 0.6623(16) 0.325(17) Uani 1.0 2 d .
C83 C -0.1468(15) 0.6511(7) 0.6222(6) 0.157(5) Uani 1.0 2 d .
C84 C -0.1037(17) 0.5906(10) 0.6431(9) 0.183(7) Uani 1.0 2 d .
C85 C 0.2773(18) 0.5888(8) -0.0159(9) 0.182(6) Uani 1.0 2 d .
C86 C 0.176(2) 0.5401(18) 0.0051(18) 0.304(16) Uani 1.0 2 d .
C87 C 0.283(7) 0.522(3) 0.059(2) 0.53(4) Uani 1.0 2 d .
C88 C 0.264(4) 0.4696(12) -0.010(3) 0.34(2) Uani 1.0 2 d .
H2 H -0.1932 0.8267 0.5748 0.0658 Uiso 1.0 2 calc R
H3 H -0.3685 0.7676 0.6195 0.0753 Uiso 1.0 2 calc R
H4 H -0.5579 0.7485 0.5593 0.0765 Uiso 1.0 2 calc R
H5 H -0.5712 0.7874 0.4540 0.0894 Uiso 1.0 2 calc R
H6 H -0.3962 0.8442 0.4079 0.0685 Uiso 1.0 2 calc R
H8 H -0.0940 0.7936 0.3316 0.0578 Uiso 1.0 2 calc R
H9 H -0.1445 0.7940 0.2177 0.0737 Uiso 1.0 2 calc R
H10 H -0.2643 0.8723 0.1810 0.0735 Uiso 1.0 2 calc R
H11 H -0.3282 0.9547 0.2570 0.0632 Uiso 1.0 2 calc R
H12 H -0.2654 0.9609 0.3701 0.0533 Uiso 1.0 2 calc R
H14 H -0.0067 0.8363 0.6102 0.0619 Uiso 1.0 2 calc R
H15 H 0.0661 0.8039 0.7113 0.0757 Uiso 1.0 2 calc R
H16 H 0.2736 0.8105 0.7346 0.0748 Uiso 1.0 2 calc R
H17 H 0.4071 0.8499 0.6559 0.0768 Uiso 1.0 2 calc R
H18 H 0.3353 0.8820 0.5545 0.0623 Uiso 1.0 2 calc R
H20 H 0.3231 0.9909 0.4817 0.0576 Uiso 1.0 2 calc R
H21 H 0.4742 0.9956 0.4085 0.0646 Uiso 1.0 2 calc R
H22 H 0.4518 0.9045 0.3193 0.0700 Uiso 1.0 2 calc R
H23 H 0.2773 0.8083 0.3022 0.0654 Uiso 1.0 2 calc R
H24 H 0.1284 0.7995 0.3776 0.0531 Uiso 1.0 2 calc R
H26 H -0.2311 0.7257 0.4219 0.0511 Uiso 1.0 2 calc R
H28 H -0.0993 0.5427 0.4378 0.0678 Uiso 1.0 2 calc R
H30 H 0.1218 0.7452 0.4896 0.0483 Uiso 1.0 2 calc R
H34 H 0.1042 0.5482 0.4764 0.0750 Uiso 1.0 2 calc R
H35A H 0.2181 0.6805 0.5607 0.0987 Uiso 1.0 2 calc R
H35B H 0.1291 0.6096 0.5837 0.0987 Uiso 1.0 2 calc R
H35C H 0.2603 0.6035 0.5615 0.0987 Uiso 1.0 2 calc R
H36A H 0.1963 0.6031 0.3882 0.1055 Uiso 1.0 2 calc R
H36B H 0.2622 0.6758 0.4369 0.1055 Uiso 1.0 2 calc R
H36C H 0.2997 0.5984 0.4450 0.1055 Uiso 1.0 2 calc R
H38 H 0.0642 0.9236 0.9935 0.0728 Uiso 1.0 2 calc R
H39 H -0.0909 0.9536 0.9256 0.0951 Uiso 1.0 2 calc R
H40 H -0.0647 0.9742 0.8169 0.0817 Uiso 1.0 2 calc R
H41 H 0.1120 0.9560 0.7712 0.0678 Uiso 1.0 2 calc R
H42 H 0.2703 0.9302 0.8381 0.0577 Uiso 1.0 2 calc R
H44 H 0.2375 0.7553 1.0141 0.0909 Uiso 1.0 2 calc R
H45 H 0.1455 0.7050 1.1036 0.1257 Uiso 1.0 2 calc R
H46 H 0.0991 0.7833 1.1897 0.1022 Uiso 1.0 2 calc R
H47 H 0.1539 0.9113 1.1877 0.0807 Uiso 1.0 2 calc R
H48 H 0.2427 0.9596 1.0966 0.0623 Uiso 1.0 2 calc R
H50 H 0.7020 0.8177 0.8678 0.0769 Uiso 1.0 2 calc R
H51 H 0.7802 0.8287 0.7650 0.1025 Uiso 1.0 2 calc R
H52 H 0.7151 0.9053 0.6923 0.0939 Uiso 1.0 2 calc R
H53 H 0.5608 0.9637 0.7184 0.0836 Uiso 1.0 2 calc R
H54 H 0.4754 0.9505 0.8190 0.0627 Uiso 1.0 2 calc R
H56 H 0.7530 0.9134 1.0106 0.0623 Uiso 1.0 2 calc R
H57 H 0.8749 0.8442 1.0620 0.0768 Uiso 1.0 2 calc R
H58 H 0.8031 0.7193 1.0664 0.0987 Uiso 1.0 2 calc R
H59 H 0.6070 0.6600 1.0181 0.1100 Uiso 1.0 2 calc R
H60 H 0.4867 0.7288 0.9643 0.0828 Uiso 1.0 2 calc R
H62 H 0.1361 0.7836 0.9112 0.0618 Uiso 1.0 2 calc R
H64 H 0.1329 0.6098 0.7761 0.0808 Uiso 1.0 2 calc R
H66 H 0.4530 0.7495 0.8461 0.0527 Uiso 1.0 2 calc R
H68A H -0.0598 0.7647 0.8782 0.1508 Uiso 1.0 2 calc R
H68B H -0.0721 0.7493 0.7987 0.1508 Uiso 1.0 2 calc R
H68C H -0.1756 0.7063 0.8402 0.1508 Uiso 1.0 2 calc R
H70 H 0.3087 0.5838 0.7392 0.0904 Uiso 1.0 2 calc R
H71A H 0.5270 0.6423 0.8250 0.1404 Uiso 1.0 2 calc R
H71B H 0.4278 0.5685 0.8337 0.1404 Uiso 1.0 2 calc R
H71C H 0.5074 0.5709 0.7713 0.1404 Uiso 1.0 2 calc R
H72A H 0.3592 0.6865 0.6789 0.1162 Uiso 1.0 2 calc R
H72B H 0.4834 0.7177 0.7259 0.1162 Uiso 1.0 2 calc R
H72C H 0.4661 0.6420 0.6778 0.1162 Uiso 1.0 2 calc R
C69B C -0.061(2) 0.6079(15) 0.870(3) 0.158(15) Uani 0.4000 2 d .
C69A C -0.0470(15) 0.6514(12) 0.9260(11) 0.129(7) Uani 0.6000 2 d .
C33B C -0.324(2) 0.533(2) 0.3523(16) 0.166(16) Uani 0.4000 2 d .
C33A C -0.3692(15) 0.6052(9) 0.3443(10) 0.151(9) Uani 0.6000 2 d .
C32A C -0.3804(11) 0.5572(9) 0.4603(8) 0.120(5) Uani 0.7000 2 d .
C32B C -0.4123(19) 0.6081(14) 0.4388(19) 0.102(10) Uani 0.3000 2 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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
P1 Mo1 P1 180.00(5) yes . 2_576
P1 Mo1 P2 66.93(4) yes . .
P1 Mo1 P2 113.07(4) yes . 2_576
P1 Mo1 N1 92.44(9) yes . .
P1 Mo1 N1 87.56(9) yes . 2_576
P1 Mo1 P2 113.07(4) yes 2_576 .
P1 Mo1 P2 66.93(4) yes 2_576 2_576
P1 Mo1 N1 87.56(9) yes 2_576 .
P1 Mo1 N1 92.44(9) yes 2_576 2_576
P2 Mo1 P2 180.00(5) yes . 2_576
P2 Mo1 N1 91.74(11) yes . .
P2 Mo1 N1 88.26(11) yes . 2_576
P2 Mo1 N1 88.26(11) yes 2_576 .
P2 Mo1 N1 91.74(11) yes 2_576 2_576
N1 Mo1 N1 180.00(19) yes . 2_576
P3 Mo2 P3 180.00(6) yes . 2_677
P3 Mo2 P4 66.99(4) yes . .
P3 Mo2 P4 113.01(4) yes . 2_677
P3 Mo2 N3 92.47(9) yes . .
P3 Mo2 N3 87.53(9) yes . 2_677
P3 Mo2 P4 113.01(4) yes 2_677 .
P3 Mo2 P4 66.99(4) yes 2_677 2_677
P3 Mo2 N3 87.53(9) yes 2_677 .
P3 Mo2 N3 92.47(9) yes 2_677 2_677
P4 Mo2 P4 180.00(5) yes . 2_677
P4 Mo2 N3 94.32(11) yes . .
P4 Mo2 N3 85.68(11) yes . 2_677
P4 Mo2 N3 85.68(11) yes 2_677 .
P4 Mo2 N3 94.32(11) yes 2_677 2_677
N3 Mo2 N3 180.00(19) yes . 2_677
Mo1 P1 P2 56.37(3) yes . .
Mo1 P1 N5 96.50(11) yes . .
Mo1 P1 C1 125.86(14) yes . .
Mo1 P1 C7 117.12(13) yes . .
P2 P1 N5 40.25(10) yes . .
P2 P1 C1 129.53(15) yes . .
P2 P1 C7 119.88(13) yes . .
N5 P1 C1 105.25(19) yes . .
N5 P1 C7 106.91(18) yes . .
C1 P1 C7 103.04(18) yes . .
Mo1 P2 P1 56.69(4) yes . .
Mo1 P2 N5 97.15(13) yes . .
Mo1 P2 C13 123.20(14) yes . .
Mo1 P2 C19 117.77(15) yes . .
P1 P2 N5 40.59(13) yes . .
P1 P2 C13 128.96(14) yes . .
P1 P2 C19 120.60(13) yes . .
N5 P2 C13 106.05(17) yes . .
N5 P2 C19 106.95(17) yes . .
C13 P2 C19 103.9(2) yes . .
Mo2 P3 P4 56.79(4) yes . .
Mo2 P3 N6 97.27(11) yes . .
Mo2 P3 C37 123.13(14) yes . .
Mo2 P3 C43 118.29(14) yes . .
P4 P3 N6 40.62(11) yes . .
P4 P3 C37 127.77(15) yes . .
P4 P3 C43 121.20(17) yes . .
N6 P3 C37 104.71(18) yes . .
N6 P3 C43 107.3(2) yes . .
C37 P3 C43 104.1(2) yes . .
Mo2 P4 P3 56.22(4) yes . .
Mo2 P4 N6 96.86(14) yes . .
Mo2 P4 C49 124.08(16) yes . .
Mo2 P4 C55 118.09(15) yes . .
P3 P4 N6 40.79(13) yes . .
P3 P4 C49 130.11(15) yes . .
P3 P4 C55 121.01(16) yes . .
N6 P4 C49 106.48(17) yes . .
N6 P4 C55 107.36(19) yes . .
C49 P4 C55 102.4(3) yes . .
O1B O1A C73 74(5) yes . .
O1B O1A C76 59(5) yes . .
C73 O1A C76 101.2(14) yes . .
O1A O1B C73 53(4) yes . .
O1A O1B C76 63(5) yes . .
C73 O1B C76 91(5) yes . .
C77 O2 C80 105(3) yes . .
C81 O4A C84 100(2) yes . .
C82 O4B C83 81.8(15) yes . .
C85 O5A C88 92(2) yes . .
Mo1 N1 N2 177.2(4) yes . .
Mo2 N3 N4 176.4(4) yes . .
P1 N5 P2 99.16(18) yes . .
P1 N5 C25 130.3(3) yes . .
P2 N5 C25 130.4(3) yes . .
P3 N6 P4 98.58(17) yes . .
P3 N6 C61 129.0(3) yes . .
P4 N6 C61 131.9(3) yes . .
P1 C1 C2 119.8(3) yes . .
P1 C1 C6 122.8(4) yes . .
C2 C1 C6 117.3(4) yes . .
C1 C2 C3 121.4(5) yes . .
C2 C3 C4 120.1(6) yes . .
C3 C4 C5 119.5(5) yes . .
C4 C5 C6 120.5(5) yes . .
C1 C6 C5 121.1(6) yes . .
P1 C7 C8 123.9(4) yes . .
P1 C7 C12 116.7(4) yes . .
C8 C7 C12 119.1(4) yes . .
C7 C8 C9 119.9(5) yes . .
C8 C9 C10 120.2(6) yes . .
C9 C10 C11 120.5(5) yes . .
C10 C11 C12 119.3(6) yes . .
C7 C12 C11 120.7(5) yes . .
P2 C13 C14 118.7(4) yes . .
P2 C13 C18 123.0(4) yes . .
C14 C13 C18 118.0(5) yes . .
C13 C14 C15 121.2(5) yes . .
C14 C15 C16 120.3(5) yes . .
C15 C16 C17 118.9(6) yes . .
C16 C17 C18 121.1(5) yes . .
C13 C18 C17 120.5(5) yes . .
P2 C19 C20 117.5(4) yes . .
P2 C19 C24 123.7(3) yes . .
C20 C19 C24 118.5(4) yes . .
C19 C20 C21 120.9(5) yes . .
C20 C21 C22 120.0(5) yes . .
C21 C22 C23 120.1(5) yes . .
C22 C23 C24 120.5(5) yes . .
C19 C24 C23 119.9(4) yes . .
N5 C25 C26 121.2(4) yes . .
N5 C25 C30 120.2(4) yes . .
C26 C25 C30 118.6(4) yes . .
C25 C26 C27 121.1(5) yes . .
C26 C27 C28 118.7(4) yes . .
C26 C27 C31 120.5(5) yes . .
C28 C27 C31 120.7(5) yes . .
C27 C28 C29 122.0(5) yes . .
C28 C29 C30 118.2(5) yes . .
C28 C29 C34 121.6(4) yes . .
C30 C29 C34 120.2(4) yes . .
C25 C30 C29 121.3(4) yes . .
C27 C31 C33B 122.4(12) yes . .
C27 C31 C33A 113.9(8) yes . .
C27 C31 C32A 109.4(7) yes . .
C27 C31 C32B 109.6(10) yes . .
C33B C31 C33A 70.1(18) yes . .
C33B C31 C32A 117.6(16) yes . .
C33B C31 C32B 127.1(15) yes . .
C33A C31 C32A 118.8(10) yes . .
C33A C31 C32B 81.0(15) yes . .
C32A C31 C32B 44.2(14) yes . .
C29 C34 C35 111.8(5) yes . .
C29 C34 C36 111.1(5) yes . .
C35 C34 C36 110.6(5) yes . .
P3 C37 C38 121.9(4) yes . .
P3 C37 C42 119.5(4) yes . .
C38 C37 C42 118.2(5) yes . .
C37 C38 C39 120.1(5) yes . .
C38 C39 C40 121.0(6) yes . .
C39 C40 C41 119.5(6) yes . .
C40 C41 C42 120.4(5) yes . .
C37 C42 C41 120.7(5) yes . .
P3 C43 C44 125.6(5) yes . .
P3 C43 C48 117.1(4) yes . .
C44 C43 C48 117.1(5) yes . .
C43 C44 C45 122.1(7) yes . .
C44 C45 C46 119.3(7) yes . .
C45 C46 C47 119.8(7) yes . .
C46 C47 C48 119.3(6) yes . .
C43 C48 C47 122.1(5) yes . .
P4 C49 C50 124.1(4) yes . .
P4 C49 C54 118.2(4) yes . .
C50 C49 C54 117.4(5) yes . .
C49 C50 C51 120.6(6) yes . .
C50 C51 C52 120.7(7) yes . .
C51 C52 C53 119.7(6) yes . .
C52 C53 C54 120.5(6) yes . .
C49 C54 C53 121.1(6) yes . .
P4 C55 C56 116.3(4) yes . .
P4 C55 C60 125.8(4) yes . .
C56 C55 C60 117.9(5) yes . .
C55 C56 C57 120.9(5) yes . .
C56 C57 C58 120.3(6) yes . .
C57 C58 C59 120.3(7) yes . .
C58 C59 C60 119.2(7) yes . .
C55 C60 C59 121.4(6) yes . .
N6 C61 C62 120.4(4) yes . .
N6 C61 C66 122.0(4) yes . .
C62 C61 C66 117.7(4) yes . .
C61 C62 C63 121.7(5) yes . .
C62 C63 C64 118.9(5) yes . .
C62 C63 C67 120.5(6) yes . .
C64 C63 C67 120.6(5) yes . .
C63 C64 C65 121.1(5) yes . .
C64 C65 C66 119.0(5) yes . .
C64 C65 C70 120.4(5) yes . .
C66 C65 C70 120.5(5) yes . .
C61 C66 C65 121.6(5) yes . .
C63 C67 C68 115.2(6) yes . .
C63 C67 C69B 114.4(13) yes . .
C63 C67 C69A 104.6(8) yes . .
C68 C67 C69B 126.0(14) yes . .
C68 C67 C69A 98.7(10) yes . .
C69B C67 C69A 49(2) yes . .
C65 C70 C71 112.0(6) yes . .
C65 C70 C72 111.2(6) yes . .
C71 C70 C72 111.5(7) yes . .
O1A C73 O1B 53(4) yes . .
O1A C73 C74 107.8(19) yes . .
O1B C73 C74 87(5) yes . .
C73 C74 C75 107.5(19) yes . .
C74 C75 C76 111.2(13) yes . .
O1A C76 O1B 59(5) yes . .
O1A C76 C75 108.4(12) yes . .
O1B C76 C75 88(5) yes . .
O2 C77 C78 106.7(18) yes . .
C77 C78 C79 112(3) yes . .
C78 C79 C80 108(3) yes . .
O2 C80 C79 105(3) yes . .
O4A C81 C82 114.4(15) yes . .
O4A C81 C84 36.7(12) yes . .
C82 C81 C84 86.2(14) yes . .
O4B C82 C81 119.0(17) yes . .
O4B C82 C83 44.0(10) yes . .
C81 C82 C83 96.9(16) yes . .
O4B C83 C82 54.3(13) yes . .
O4B C83 C84 113.5(14) yes . .
C82 C83 C84 89.9(13) yes . .
O4A C84 C81 43.0(15) yes . .
O4A C84 C83 122(2) yes . .
C81 C84 C83 86.6(13) yes . .
O5A C85 C86 95.0(19) yes . .
C85 C86 C87 83(3) yes . .
C85 C86 C88 84.8(19) yes . .
C87 C86 C88 55(3) yes . .
C86 C87 C88 67(3) yes . .
O5A C88 C86 88(2) yes . .
O5A C88 C87 88(3) yes . .
C86 C88 C87 58(3) yes . .
C67 C69B C69A 84(2) yes . .
C67 C69A C69B 47.3(18) yes . .
C31 C33B C33A 62.8(18) yes . .
C31 C33A C33B 47.1(13) yes . .
C31 C33A C32B 52.6(11) yes . .
C33B C33A C32B 89.9(17) yes . .
C31 C32A C32B 71.5(18) yes . .
C31 C32B C33A 46.5(12) yes . .
C31 C32B C32A 64.3(15) yes . .
C33A C32B C32A 105(2) yes . .
C1 C2 H2 119.316 no . .
C3 C2 H2 119.317 no . .
C2 C3 H3 119.940 no . .
C4 C3 H3 119.935 no . .
C3 C4 H4 120.243 no . .
C5 C4 H4 120.246 no . .
C4 C5 H5 119.743 no . .
C6 C5 H5 119.754 no . .
C1 C6 H6 119.437 no . .
C5 C6 H6 119.440 no . .
C7 C8 H8 120.039 no . .
C9 C8 H8 120.026 no . .
C8 C9 H9 119.898 no . .
C10 C9 H9 119.881 no . .
C9 C10 H10 119.760 no . .
C11 C10 H10 119.777 no . .
C10 C11 H11 120.321 no . .
C12 C11 H11 120.330 no . .
C7 C12 H12 119.639 no . .
C11 C12 H12 119.625 no . .
C13 C14 H14 119.406 no . .
C15 C14 H14 119.411 no . .
C14 C15 H15 119.851 no . .
C16 C15 H15 119.852 no . .
C15 C16 H16 120.553 no . .
C17 C16 H16 120.541 no . .
C16 C17 H17 119.451 no . .
C18 C17 H17 119.456 no . .
C13 C18 H18 119.768 no . .
C17 C18 H18 119.758 no . .
C19 C20 H20 119.569 no . .
C21 C20 H20 119.570 no . .
C20 C21 H21 119.999 no . .
C22 C21 H21 119.987 no . .
C21 C22 H22 119.923 no . .
C23 C22 H22 119.936 no . .
C22 C23 H23 119.755 no . .
C24 C23 H23 119.770 no . .
C19 C24 H24 120.056 no . .
C23 C24 H24 120.038 no . .
C25 C26 H26 119.426 no . .
C27 C26 H26 119.433 no . .
C27 C28 H28 119.017 no . .
C29 C28 H28 119.018 no . .
C25 C30 H30 119.324 no . .
C29 C30 H30 119.333 no . .
C29 C34 H34 107.739 no . .
C35 C34 H34 107.730 no . .
C36 C34 H34 107.728 no . .
C34 C35 H35A 109.479 no . .
C34 C35 H35B 109.473 no . .
C34 C35 H35C 109.465 no . .
H35A C35 H35B 109.471 no . .
H35A C35 H35C 109.476 no . .
H35B C35 H35C 109.463 no . .
C34 C36 H36A 109.468 no . .
C34 C36 H36B 109.471 no . .
C34 C36 H36C 109.478 no . .
H36A C36 H36B 109.466 no . .
H36A C36 H36C 109.472 no . .
H36B C36 H36C 109.472 no . .
C37 C38 H38 119.950 no . .
C39 C38 H38 119.959 no . .
C38 C39 H39 119.487 no . .
C40 C39 H39 119.487 no . .
C39 C40 H40 120.270 no . .
C41 C40 H40 120.267 no . .
C40 C41 H41 119.815 no . .
C42 C41 H41 119.807 no . .
C37 C42 H42 119.621 no . .
C41 C42 H42 119.643 no . .
C43 C44 H44 118.951 no . .
C45 C44 H44 118.956 no . .
C44 C45 H45 120.318 no . .
C46 C45 H45 120.336 no . .
C45 C46 H46 120.080 no . .
C47 C46 H46 120.081 no . .
C46 C47 H47 120.349 no . .
C48 C47 H47 120.355 no . .
C43 C48 H48 118.950 no . .
C47 C48 H48 118.955 no . .
C49 C50 H50 119.696 no . .
C51 C50 H50 119.696 no . .
C50 C51 H51 119.664 no . .
C52 C51 H51 119.660 no . .
C51 C52 H52 120.135 no . .
C53 C52 H52 120.149 no . .
C52 C53 H53 119.763 no . .
C54 C53 H53 119.751 no . .
C49 C54 H54 119.447 no . .
C53 C54 H54 119.459 no . .
C55 C56 H56 119.536 no . .
C57 C56 H56 119.541 no . .
C56 C57 H57 119.864 no . .
C58 C57 H57 119.852 no . .
C57 C58 H58 119.856 no . .
C59 C58 H58 119.871 no . .
C58 C59 H59 120.416 no . .
C60 C59 H59 120.422 no . .
C55 C60 H60 119.281 no . .
C59 C60 H60 119.273 no . .
C61 C62 H62 119.165 no . .
C63 C62 H62 119.165 no . .
C63 C64 H64 119.443 no . .
C65 C64 H64 119.441 no . .
C61 C66 H66 119.192 no . .
C65 C66 H66 119.169 no . .
C67 C68 H68A 109.475 no . .
C67 C68 H68B 109.475 no . .
C67 C68 H68C 109.479 no . .
H68A C68 H68B 109.466 no . .
H68A C68 H68C 109.461 no . .
H68B C68 H68C 109.471 no . .
C65 C70 H70 107.291 no . .
C71 C70 H70 107.283 no . .
C72 C70 H70 107.299 no . .
C70 C71 H71A 109.471 no . .
C70 C71 H71B 109.476 no . .
C70 C71 H71C 109.473 no . .
H71A C71 H71B 109.471 no . .
H71A C71 H71C 109.469 no . .
H71B C71 H71C 109.468 no . .
C70 C72 H72A 109.474 no . .
C70 C72 H72B 109.463 no . .
C70 C72 H72C 109.477 no . .
H72A C72 H72B 109.468 no . .
H72A C72 H72C 109.479 no . .
H72B C72 H72C 109.466 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 2.4086(11) yes .
Mo1 P1 2.4086(11) yes 2_576
Mo1 P2 2.3997(12) yes .
Mo1 P2 2.3997(12) yes 2_576
Mo1 N1 2.064(4) yes .
Mo1 N1 2.064(4) yes 2_576
Mo2 P3 2.4026(11) yes .
Mo2 P3 2.4026(11) yes 2_677
Mo2 P4 2.4186(13) yes .
Mo2 P4 2.4186(13) yes 2_677
Mo2 N3 2.074(4) yes .
Mo2 N3 2.074(4) yes 2_677
P1 P2 2.6516(16) yes .
P1 N5 1.747(4) yes .
P1 C1 1.825(4) yes .
P1 C7 1.834(4) yes .
P2 N5 1.736(3) yes .
P2 C13 1.834(5) yes .
P2 C19 1.828(5) yes .
P3 P4 2.6606(17) yes .
P3 N6 1.758(4) yes .
P3 C37 1.827(5) yes .
P3 C43 1.834(5) yes .
P4 N6 1.752(4) yes .
P4 C49 1.827(5) yes .
P4 C55 1.828(6) yes .
O1A O1B 1.47(12) yes .
O1A C73 1.47(4) yes .
O1A C76 1.525(18) yes .
O1B C73 1.77(10) yes .
O1B C76 1.47(12) yes .
O2 C77 1.43(3) yes .
O2 C80 1.50(4) yes .
O4A C81 1.38(4) yes .
O4A C84 1.21(3) yes .
O4B C82 1.50(3) yes .
O4B C83 1.28(3) yes .
O5A C85 1.64(4) yes .
O5A C88 1.40(5) yes .
N1 N2 1.078(6) yes .
N3 N4 1.058(6) yes .
N5 C25 1.438(6) yes .
N6 C61 1.410(5) yes .
C1 C2 1.386(7) yes .
C1 C6 1.387(6) yes .
C2 C3 1.389(7) yes .
C3 C4 1.371(8) yes .
C4 C5 1.367(10) yes .
C5 C6 1.388(8) yes .
C7 C8 1.384(7) yes .
C7 C12 1.390(7) yes .
C8 C9 1.389(7) yes .
C9 C10 1.377(10) yes .
C10 C11 1.378(8) yes .
C11 C12 1.386(7) yes .
C13 C14 1.389(7) yes .
C13 C18 1.381(7) yes .
C14 C15 1.389(8) yes .
C15 C16 1.373(9) yes .
C16 C17 1.376(8) yes .
C17 C18 1.390(8) yes .
C19 C20 1.403(6) yes .
C19 C24 1.394(6) yes .
C20 C21 1.386(7) yes .
C21 C22 1.369(8) yes .
C22 C23 1.387(7) yes .
C23 C24 1.392(7) yes .
C25 C26 1.399(5) yes .
C25 C30 1.389(7) yes .
C26 C27 1.384(7) yes .
C27 C28 1.376(8) yes .
C27 C31 1.522(7) yes .
C28 C29 1.396(6) yes .
C29 C30 1.385(6) yes .
C29 C34 1.519(8) yes .
C31 C33B 1.21(4) yes .
C31 C33A 1.47(2) yes .
C31 C32A 1.532(17) yes .
C31 C32B 1.61(3) yes .
C34 C35 1.518(9) yes .
C34 C36 1.516(10) yes .
C37 C38 1.386(7) yes .
C37 C42 1.389(7) yes .
C38 C39 1.398(9) yes .
C39 C40 1.351(9) yes .
C40 C41 1.380(9) yes .
C41 C42 1.381(8) yes .
C43 C44 1.364(8) yes .
C43 C48 1.372(7) yes .
C44 C45 1.380(11) yes .
C45 C46 1.372(11) yes .
C46 C47 1.367(10) yes .
C47 C48 1.380(8) yes .
C49 C50 1.394(8) yes .
C49 C54 1.400(7) yes .
C50 C51 1.386(8) yes .
C51 C52 1.377(11) yes .
C52 C53 1.357(11) yes .
C53 C54 1.386(8) yes .
C55 C56 1.392(6) yes .
C55 C60 1.372(8) yes .
C56 C57 1.387(9) yes .
C57 C58 1.347(10) yes .
C58 C59 1.391(10) yes .
C59 C60 1.388(11) yes .
C61 C62 1.412(6) yes .
C61 C66 1.390(7) yes .
C62 C63 1.380(7) yes .
C63 C64 1.387(9) yes .
C63 C67 1.521(8) yes .
C64 C65 1.393(8) yes .
C65 C66 1.386(6) yes .
C65 C70 1.502(9) yes .
C67 C68 1.427(12) yes .
C67 C69B 1.28(4) yes .
C67 C69A 1.74(3) yes .
C70 C71 1.525(13) yes .
C70 C72 1.533(11) yes .
C73 C74 1.36(4) yes .
C74 C75 1.42(3) yes .
C75 C76 1.29(2) yes .
C77 C78 1.38(4) yes .
C78 C79 1.34(5) yes .
C79 C80 1.41(5) yes .
C81 C82 1.30(4) yes .
C81 C84 1.99(3) yes .
C82 C83 1.83(3) yes .
C83 C84 1.40(3) yes .
C85 C86 1.41(4) yes .
C86 C87 1.67(7) yes .
C86 C88 1.82(5) yes .
C87 C88 1.61(6) yes .
C69B C69A 1.31(5) yes .
C33B C33A 1.56(4) yes .
C33A C32B 2.01(5) yes .
C32A C32B 1.19(4) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C30 H30 0.950 no .
C34 H34 1.000 no .
C35 H35A 0.980 no .
C35 H35B 0.980 no .
C35 H35C 0.980 no .
C36 H36A 0.980 no .
C36 H36B 0.980 no .
C36 H36C 0.980 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C41 H41 0.950 no .
C42 H42 0.950 no .
C44 H44 0.950 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C50 H50 0.950 no .
C51 H51 0.950 no .
C52 H52 0.950 no .
C53 H53 0.950 no .
C54 H54 0.950 no .
C56 H56 0.950 no .
C57 H57 0.950 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C60 H60 0.950 no .
C62 H62 0.950 no .
C64 H64 0.950 no .
C66 H66 0.950 no .
C68 H68A 0.980 no .
C68 H68B 0.980 no .
C68 H68C 0.980 no .
C70 H70 1.000 no .
C71 H71A 0.980 no .
C71 H71B 0.980 no .
C71 H71C 0.980 no .
C72 H72A 0.980 no .
C72 H72B 0.980 no .
C72 H72C 0.980 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
Mo1 N2 3.141(5) no 2_576
Mo1 N5 3.132(4) no 2_576
Mo2 N4 3.131(5) no 2_677
Mo2 N6 3.151(4) no 2_677
P1 C26 3.295(5) no .
P2 C30 3.264(5) no .
P3 C62 3.237(5) no .
P4 C66 3.318(4) no .
O4A O4B 2.61(3) no .
N1 C2 3.513(6) no .
N1 C7 3.251(5) no 2_576
N1 C12 3.491(5) no 2_576
N1 C13 3.597(6) no .
N1 C14 3.373(7) no .
N1 C19 3.294(6) no 2_576
N1 C20 3.504(7) no 2_576
N2 C7 3.498(6) no 2_576
N2 C14 3.405(8) no .
N3 C42 3.430(5) no .
N3 C43 3.305(6) no 2_677
N3 C48 3.445(6) no 2_677
N3 C54 3.289(7) no .
N3 C55 3.226(6) no 2_677
N3 C56 3.320(7) no 2_677
N4 C42 3.526(6) no .
N4 C43 3.554(7) no 2_677
N4 C48 3.583(7) no 2_677
N4 C54 3.378(8) no .
N4 C55 3.466(7) no 2_677
N4 C56 3.444(7) no 2_677
N5 C2 3.251(6) no .
N5 C8 3.160(6) no .
N5 C14 3.249(6) no .
N5 C24 3.150(6) no .
N6 C42 3.211(7) no .
N6 C44 3.217(8) no .
N6 C54 3.438(6) no .
N6 C60 3.235(8) no .
C1 C4 2.799(7) no .
C1 C12 3.486(7) no .
C1 C25 3.369(7) no .
C1 C26 3.166(7) no .
C2 C5 2.741(7) no .
C2 C25 3.571(7) no .
C2 C26 3.457(7) no .
C3 C6 2.746(9) no .
C6 C7 3.099(7) no .
C6 C12 3.314(7) no .
C7 C10 2.773(7) no .
C8 C11 2.774(8) no .
C8 C25 3.492(7) no .
C8 C26 3.418(7) no .
C9 C12 2.755(8) no .
C13 C16 2.801(7) no .
C13 C20 3.539(7) no .
C13 C25 3.401(5) no .
C13 C30 3.203(6) no .
C14 C17 2.739(8) no .
C14 C30 3.523(7) no .
C15 C18 2.757(8) no .
C18 C19 3.138(7) no .
C18 C20 3.386(8) no .
C19 C22 2.791(7) no .
C19 C30 3.585(6) no .
C20 C23 2.758(7) no .
C21 C24 2.780(6) no .
C24 C25 3.453(6) no .
C24 C30 3.323(7) no .
C25 C28 2.768(7) no .
C26 C29 2.780(7) no .
C26 C33B 3.48(3) no .
C26 C33A 2.975(16) no .
C26 C32A 3.337(14) no .
C26 C32B 2.97(3) no .
C27 C30 2.780(6) no .
C28 C36 3.541(9) no .
C28 C33B 3.06(3) no .
C28 C32A 3.282(14) no .
C30 C35 3.057(9) no .
C30 C36 3.112(9) no .
C37 C40 2.789(8) no .
C37 C48 3.578(7) no .
C37 C61 3.323(7) no .
C37 C62 3.109(7) no .
C38 C41 2.750(8) no .
C38 C43 3.142(8) no .
C38 C48 3.439(8) no .
C39 C42 2.743(8) no .
C42 C61 3.467(8) no .
C42 C62 3.375(8) no .
C43 C46 2.778(9) no .
C43 C62 3.577(7) no .
C44 C47 2.729(9) no .
C44 C61 3.516(8) no .
C44 C62 3.310(9) no .
C45 C48 2.725(10) no .
C49 C52 2.798(8) no .
C49 C56 3.536(7) no .
C49 C61 3.407(6) no .
C49 C66 3.221(6) no .
C50 C53 2.757(9) no .
C50 C55 3.068(7) no .
C50 C56 3.495(7) no .
C51 C54 2.743(10) no .
C55 C58 2.781(10) no .
C56 C59 2.747(9) no .
C57 C60 2.747(8) no .
C60 C61 3.554(8) no .
C60 C66 3.412(8) no .
C61 C64 2.791(7) no .
C62 C65 2.773(8) no .
C62 C68 2.994(9) no .
C62 C69B 3.37(3) no .
C62 C69A 3.061(19) no .
C63 C66 2.782(7) no .
C64 C72 3.519(11) no .
C64 C69B 3.06(4) no .
C66 C71 3.056(11) no .
C66 C72 3.128(9) no .
O1A O4A 3.37(3) no 2_566
O1B O2 3.34(9) no .
O2 O1B 3.34(9) no .
O4A O1A 3.37(3) no 2_566
O4A C67 3.58(3) no .
O4B C3 3.58(2) no .
O4B C68 3.514(19) no .
N2 C52 3.540(8) no 1_455
N4 C10 3.369(8) no 2_576
N4 C11 3.448(7) no 2_576
C3 O4B 3.58(2) no .
C4 C17 3.551(9) no 1_455
C4 C18 3.596(8) no 1_455
C8 C75 3.501(14) no .
C9 C75 3.365(15) no .
C10 N4 3.369(8) no 2_576
C10 C41 3.514(8) no 2_576
C11 N4 3.448(7) no 2_576
C11 C41 3.455(8) no 2_576
C15 C41 3.569(8) no .
C17 C4 3.551(9) no 1_655
C17 C53 3.517(8) no .
C18 C4 3.596(8) no 1_655
C40 C51 3.424(8) no 1_455
C41 C10 3.514(8) no 2_576
C41 C11 3.455(8) no 2_576
C41 C15 3.569(8) no .
C46 C75 3.390(15) no 1_556
C51 C40 3.424(8) no 1_655
C52 N2 3.540(8) no 1_655
C53 C17 3.517(8) no .
C59 C78 3.60(3) no 1_556
C67 O4A 3.58(3) no .
C68 O4B 3.514(19) no .
C70 C33B 3.52(4) no 2_566
C75 C8 3.501(14) no .
C75 C9 3.365(15) no .
C75 C46 3.390(15) no 1_554
C78 C59 3.60(3) no 1_554
C79 C87 3.30(6) no .
C80 C87 3.33(5) no .
C87 C79 3.30(6) no .
C87 C80 3.33(5) no .
C87 C69B 3.56(6) no 2_566
C88 C69A 3.58(5) no 2_566
C69B C87 3.56(6) no 2_566
C69A C88 3.58(5) no 2_566
C33B C70 3.52(4) no 2_566
Mo2 H48 3.5953 no .
Mo2 H48 3.5953 no 2_677
Mo2 H56 3.5662 no .
Mo2 H56 3.5662 no 2_677
P1 H2 2.8593 no .
P1 H6 2.9289 no .
P1 H8 2.9682 no .
P1 H12 2.8040 no .
P1 H26 2.9096 no .
P2 H14 2.8483 no .
P2 H18 2.9409 no .
P2 H20 2.8302 no .
P2 H24 2.9683 no .
P2 H30 2.8671 no .
P3 H38 2.9194 no .
P3 H42 2.8629 no .
P3 H44 2.9663 no .
P3 H48 2.7844 no .
P3 H56 3.5364 no 2_677
P3 H62 2.8359 no .
P4 H48 3.5746 no 2_677
P4 H50 2.9731 no .
P4 H54 2.8449 no .
P4 H56 2.7908 no .
P4 H60 2.9793 no .
P4 H66 2.9445 no .
N1 H2 2.9891 no .
N1 H12 3.4852 no 2_576
N1 H14 2.9270 no .
N1 H20 3.4835 no 2_576
N2 H2 3.0169 no .
N2 H14 2.9271 no .
N3 H42 3.0381 no .
N3 H48 3.3246 no 2_677
N3 H54 2.6016 no .
N3 H56 3.1577 no 2_677
N4 H42 3.1058 no .
N4 H54 2.6219 no .
N4 H56 3.4570 no 2_677
N5 H2 2.9621 no .
N5 H8 2.7267 no .
N5 H14 2.9187 no .
N5 H24 2.7242 no .
N5 H26 2.6405 no .
N5 H30 2.6108 no .
N6 H42 2.8723 no .
N6 H44 2.7883 no .
N6 H54 3.2218 no .
N6 H60 2.8311 no .
N6 H62 2.6165 no .
N6 H66 2.6252 no .
C1 H3 3.2718 no .
C1 H5 3.2689 no .
C1 H12 3.3812 no .
C1 H20 3.3269 no 2_576
C1 H26 2.5236 no .
C2 H4 3.2514 no .
C2 H6 3.2309 no .
C2 H14 3.0665 no .
C2 H26 3.0699 no .
C3 H5 3.2232 no .
C4 H2 3.2429 no .
C4 H6 3.2425 no .
C5 H3 3.2238 no .
C6 H2 3.2300 no .
C6 H4 3.2505 no .
C6 H12 3.1992 no .
C6 H20 3.4033 no 2_576
C6 H26 2.9257 no .
C7 H6 2.6448 no .
C7 H9 3.2577 no .
C7 H11 3.2700 no .
C7 H26 3.0795 no .
C8 H6 3.5834 no .
C8 H10 3.2541 no .
C8 H12 3.2489 no .
C8 H24 3.3534 no .
C8 H26 3.0464 no .
C9 H11 3.2487 no .
C10 H8 3.2539 no .
C10 H12 3.2412 no .
C11 H6 3.4412 no .
C11 H9 3.2460 no .
C12 H6 2.5893 no .
C12 H8 3.2531 no .
C12 H10 3.2442 no .
C13 H12 3.3016 no 2_576
C13 H15 3.2724 no .
C13 H17 3.2570 no .
C13 H20 3.4357 no .
C13 H30 2.5627 no .
C13 H35A 3.5876 no .
C14 H2 3.0793 no .
C14 H16 3.2564 no .
C14 H18 3.2374 no .
C14 H30 3.1454 no .
C15 H17 3.2249 no .
C16 H14 3.2473 no .
C16 H18 3.2597 no .
C16 H35A 3.5519 no .
C17 H15 3.2277 no .
C17 H35A 3.3315 no .
C18 H12 3.2849 no 2_576
C18 H14 3.2341 no .
C18 H16 3.2664 no .
C18 H20 3.2540 no .
C18 H30 3.0014 no .
C18 H35A 3.3476 no .
C19 H18 2.6870 no .
C19 H21 3.2809 no .
C19 H23 3.2684 no .
C19 H30 3.0097 no .
C20 H18 2.6763 no .
C20 H22 3.2443 no .
C20 H24 3.2666 no .
C21 H18 3.5569 no .
C21 H23 3.2424 no .
C22 H20 3.2395 no .
C22 H24 3.2678 no .
C23 H21 3.2464 no .
C24 H8 3.2925 no .
C24 H20 3.2622 no .
C24 H22 3.2679 no .
C24 H30 2.9379 no .
C24 H36B 3.5040 no .
C25 H2 3.3516 no .
C25 H8 2.7897 no .
C25 H14 3.3172 no .
C25 H24 2.7399 no .
C26 H2 3.5753 no .
C26 H8 2.8204 no .
C26 H28 3.2304 no .
C26 H30 3.2555 no .
C28 H26 3.2318 no .
C28 H30 3.2466 no .
C28 H34 2.5690 no .
C28 H35B 3.5758 no .
C28 H36A 3.4280 no .
C29 H35A 2.7010 no .
C29 H35B 2.7185 no .
C29 H35C 3.3545 no .
C29 H36A 2.6923 no .
C29 H36B 2.6957 no .
C29 H36C 3.3448 no .
C30 H14 3.5679 no .
C30 H24 2.6960 no .
C30 H26 3.2548 no .
C30 H28 3.2430 no .
C30 H34 3.3119 no .
C30 H35A 2.7659 no .
C30 H35B 3.3240 no .
C30 H36A 3.3953 no .
C30 H36B 2.8369 no .
C31 H26 2.6679 no .
C31 H28 2.6575 no .
C34 H28 2.6944 no .
C34 H30 2.6588 no .
C35 H30 2.8709 no .
C35 H36A 3.3381 no .
C35 H36B 2.7192 no .
C35 H36C 2.6529 no .
C36 H30 3.0034 no .
C36 H35A 2.7276 no .
C36 H35B 3.3369 no .
C36 H35C 2.6462 no .
C37 H39 3.2651 no .
C37 H41 3.2616 no .
C37 H48 3.5205 no .
C37 H56 3.1343 no 2_677
C37 H62 2.4899 no .
C37 H68A 3.5348 no .
C38 H40 3.2521 no .
C38 H42 3.2413 no .
C38 H48 3.3682 no .
C38 H56 3.1197 no 2_677
C38 H62 2.9910 no .
C38 H68A 3.2610 no .
C39 H41 3.2143 no .
C39 H68A 3.3333 no .
C40 H38 3.2433 no .
C40 H42 3.2490 no .
C41 H39 3.2170 no .
C42 H38 3.2440 no .
C42 H40 3.2530 no .
C42 H54 3.2460 no .
C42 H62 3.0478 no .
C43 H38 2.7006 no .
C43 H45 3.2528 no .
C43 H47 3.2603 no .
C43 H62 2.9778 no .
C44 H38 3.5669 no .
C44 H46 3.2361 no .
C44 H48 3.1933 no .
C44 H62 2.8600 no .
C45 H47 3.2303 no .
C46 H44 3.2281 no .
C46 H48 3.2226 no .
C47 H38 3.5646 no .
C47 H45 3.2296 no .
C48 H38 2.7293 no .
C48 H44 3.1942 no .
C48 H46 3.2314 no .
C49 H48 3.1705 no 2_677
C49 H51 3.2684 no .
C49 H53 3.2795 no .
C49 H56 3.5090 no .
C49 H66 2.5723 no .
C50 H48 3.5978 no 2_677
C50 H52 3.2572 no .
C50 H54 3.2480 no .
C50 H56 3.5873 no .
C50 H66 2.7563 no .
C50 H72B 3.3995 no .
C51 H53 3.2230 no .
C51 H72B 3.2869 no .
C52 H50 3.2533 no .
C52 H54 3.2326 no .
C52 H72B 3.5862 no .
C53 H51 3.2191 no .
C54 H42 3.1436 no .
C54 H48 3.2424 no 2_677
C54 H50 3.2505 no .
C54 H52 3.2412 no .
C54 H66 3.3789 no .
C55 H50 2.5970 no .
C55 H57 3.2712 no .
C55 H59 3.2617 no .
C55 H66 3.1726 no .
C56 H50 2.9212 no .
C56 H58 3.2298 no .
C56 H60 3.2290 no .
C57 H59 3.2307 no .
C58 H56 3.2218 no .
C58 H60 3.2521 no .
C59 H57 3.2336 no .
C60 H50 3.0937 no .
C60 H56 3.2274 no .
C60 H58 3.2551 no .
C60 H66 2.9774 no .
C61 H42 3.1623 no .
C61 H44 2.8068 no .
C61 H60 2.8395 no .
C62 H42 3.4194 no .
C62 H44 2.6653 no .
C62 H64 3.2392 no .
C62 H66 3.2587 no .
C62 H68A 2.7291 no .
C62 H68B 3.1873 no .
C63 H68A 2.6941 no .
C63 H68B 2.6905 no .
C63 H68C 3.3262 no .
C64 H62 3.2385 no .
C64 H66 3.2505 no .
C64 H70 2.5192 no .
C64 H71B 3.5479 no .
C64 H72A 3.3998 no .
C65 H71A 2.7114 no .
C65 H71B 2.7036 no .
C65 H71C 3.3454 no .
C65 H72A 2.6928 no .
C65 H72B 2.7082 no .
C65 H72C 3.3429 no .
C66 H60 2.6979 no .
C66 H62 3.2551 no .
C66 H64 3.2510 no .
C66 H70 3.2978 no .
C66 H71A 2.7835 no .
C66 H71B 3.3039 no .
C66 H72A 3.4083 no .
C66 H72B 2.8667 no .
C67 H62 2.6590 no .
C67 H64 2.6725 no .
C68 H62 2.7585 no .
C70 H64 2.6623 no .
C70 H66 2.6528 no .
C71 H66 2.8771 no .
C71 H72A 3.3662 no .
C71 H72B 2.7563 no .
C71 H72C 2.6886 no .
C72 H66 3.0225 no .
C72 H71A 2.7553 no .
C72 H71B 3.3677 no .
C72 H71C 2.6857 no .
H2 H3 2.3280 no .
H2 H14 2.1364 no .
H2 H26 3.4191 no .
H3 H4 2.3237 no .
H4 H5 2.3164 no .
H5 H6 2.3262 no .
H6 H12 2.5521 no .
H6 H20 3.5255 no 2_576
H6 H26 3.1897 no .
H8 H9 2.3382 no .
H8 H24 2.5877 no .
H8 H26 2.6988 no .
H9 H10 2.3215 no .
H10 H11 2.3290 no .
H11 H12 2.3359 no .
H12 H18 3.4337 no 2_576
H12 H20 3.2038 no 2_576
H14 H15 2.3283 no .
H14 H30 3.4244 no .
H15 H16 2.3286 no .
H16 H17 2.3257 no .
H17 H18 2.3284 no .
H18 H20 2.6264 no .
H18 H30 3.2015 no .
H20 H21 2.3299 no .
H21 H22 2.3176 no .
H22 H23 2.3323 no .
H23 H24 2.3394 no .
H24 H30 2.5632 no .
H24 H36B 3.2725 no .
H26 C33A 2.7188 no .
H26 C32A 3.3979 no .
H26 C32B 2.7106 no .
H28 H34 2.3487 no .
H28 H36A 3.5246 no .
H28 C33B 2.9228 no .
H28 C32A 3.2974 no .
H30 H34 3.5991 no .
H30 H35A 2.3120 no .
H30 H35B 3.3015 no .
H30 H36A 3.4769 no .
H30 H36B 2.4851 no .
H34 H35A 2.8530 no .
H34 H35B 2.3286 no .
H34 H35C 2.3629 no .
H34 H36A 2.3318 no .
H34 H36B 2.8513 no .
H34 H36C 2.3546 no .
H35A H36B 2.5880 no .
H35A H36C 2.9855 no .
H35B H36C 3.5312 no .
H35C H36A 3.5314 no .
H35C H36B 2.9632 no .
H35C H36C 2.4289 no .
H38 H39 2.3402 no .
H38 H48 2.7249 no .
H38 H56 3.2798 no 2_677
H38 H62 3.2381 no .
H38 H68A 3.5471 no .
H39 H40 2.2973 no .
H40 H41 2.3318 no .
H41 H42 2.3232 no .
H42 H54 2.3272 no .
H42 H62 3.3349 no .
H44 H45 2.3196 no .
H44 H60 3.1720 no .
H44 H62 2.4597 no .
H45 H46 2.3282 no .
H46 H47 2.3230 no .
H47 H48 2.3200 no .
H48 H54 3.4944 no 2_677
H48 H56 3.3400 no 2_677
H50 H51 2.3269 no .
H50 H56 3.1991 no .
H50 H60 3.4560 no .
H50 H66 2.8030 no .
H50 H71A 3.4169 no .
H51 H52 2.3239 no .
H51 H72B 3.5215 no .
H52 H53 2.3062 no .
H53 H54 2.3251 no .
H56 H57 2.3283 no .
H57 H58 2.2925 no .
H58 H59 2.3452 no .
H59 H60 2.3332 no .
H60 H66 2.4733 no .
H60 H71A 3.2263 no .
H62 H68A 2.2039 no .
H62 H68B 3.0714 no .
H62 C69B 3.5115 no .
H62 C69A 2.8950 no .
H64 H70 2.2962 no .
H64 H72A 3.4716 no .
H64 C69B 2.9928 no .
H66 H70 3.5911 no .
H66 H71A 2.3333 no .
H66 H71B 3.2901 no .
H66 H72A 3.4929 no .
H66 H72B 2.5181 no .
H68A C69B 2.8940 no .
H68A C69A 2.4189 no .
H68B C69B 3.1282 no .
H68B C69A 3.3156 no .
H68C C69B 2.5456 no .
H68C C69A 2.5996 no .
H70 H71A 2.8540 no .
H70 H71B 2.3339 no .
H70 H71C 2.3564 no .
H70 H72A 2.3423 no .
H70 H72B 2.8603 no .
H70 H72C 2.3638 no .
H71A H72B 2.6241 no .
H71A H72C 3.0110 no .
H71B H72C 3.5688 no .
H71C H72A 3.5656 no .
H71C H72B 3.0087 no .
H71C H72C 2.4764 no .
O1A H36A 3.3534 no .
O1A H64 3.2355 no 2_566
O1B H45 2.9809 no 1_554
O1B H46 3.0789 no 1_554
O2 H23 2.9716 no .
O4A H36A 3.1868 no 2_566
O4A H64 3.3459 no .
O4B H2 3.3400 no .
O4B H3 2.9549 no .
O4B H14 3.3864 no .
O4B H15 3.1572 no .
O4B H51 3.2062 no 1_455
O4B H68B 2.8489 no .
O4B H68C 3.4417 no .
O5A H59 3.4135 no 1_554
O5A H59 3.5834 no 2_666
O5A H71B 3.0004 no 1_554
N1 H52 3.5553 no 1_455
N2 H40 3.4858 no .
N2 H41 3.2969 no .
N2 H52 2.7596 no 1_455
N3 H10 3.5256 no 2_576
N4 H10 2.7205 no 2_576
N4 H11 2.8862 no 2_576
C2 H52 3.2261 no 1_455
C3 H17 3.4217 no 1_455
C3 H52 3.0599 no 1_455
C4 H17 3.0831 no 1_455
C4 H18 3.1683 no 1_455
C4 H35A 3.4655 no 1_455
C4 H36B 3.4543 no 1_455
C5 H18 3.1644 no 1_455
C5 H36B 3.1367 no 1_455
C9 H46 3.5813 no 1_554
C10 H41 3.1740 no 2_576
C11 H22 3.2031 no 1_455
C11 H41 2.8494 no 2_576
C12 H22 3.3547 no 1_455
C12 H41 3.4707 no 2_576
C14 H41 3.5446 no .
C15 H41 3.0192 no .
C15 H68B 3.5186 no .
C16 H41 3.4511 no .
C16 H42 3.3393 no .
C16 H72A 3.0997 no .
C17 H4 3.0181 no 1_655
C17 H53 3.2209 no .
C17 H72A 3.2099 no .
C18 H4 3.1753 no 1_655
C18 H21 3.3294 no 2_676
C19 H5 3.4638 no 1_655
C20 H5 3.5809 no 1_655
C20 H21 3.5735 no 2_676
C21 H5 3.4480 no 1_655
C21 H6 3.3803 no 1_655
C21 H53 2.9770 no 2_676
C22 H5 3.2101 no 1_655
C22 H6 3.0502 no 1_655
C22 H53 2.9132 no 2_676
C23 H5 3.1135 no 1_655
C23 H46 3.5258 no 1_554
C24 H5 3.2396 no 1_655
C28 H34 3.2285 no 2_566
C34 H28 3.2490 no 2_566
C35 H4 3.2096 no 1_655
C35 H28 3.1030 no 2_566
C35 H72A 3.0346 no .
C36 H5 3.3467 no 1_655
C38 H38 3.5665 no 2_577
C38 H39 3.1560 no 2_577
C38 H57 3.5775 no 1_455
C39 H38 3.1173 no 2_577
C39 H48 3.3523 no 2_577
C39 H50 3.5411 no 1_455
C39 H56 3.4316 no 1_455
C40 H47 3.2992 no 2_577
C40 H48 3.5931 no 2_577
C40 H51 3.2583 no 1_455
C41 H10 3.3818 no 2_576
C41 H11 3.2906 no 2_576
C41 H15 3.2370 no .
C42 H11 3.4295 no 2_576
C42 H16 3.4962 no .
C46 H9 3.5032 no 1_556
C46 H23 3.2841 no 1_556
C47 H40 3.2203 no 2_577
C47 H57 3.5622 no 1_455
C48 H39 3.2842 no 2_577
C48 H40 3.5184 no 2_577
C50 H39 3.2532 no 1_655
C50 H40 3.4403 no 1_655
C50 H68C 3.4305 no 1_655
C51 H3 3.4144 no 1_655
C51 H40 2.9227 no 1_655
C51 H68B 3.3944 no 1_655
C51 H68C 3.5283 no 1_655
C52 H3 3.1242 no 1_655
C52 H17 3.2516 no .
C52 H40 3.2025 no 1_655
C53 H17 2.7812 no .
C53 H22 3.5159 no 2_676
C54 H16 3.4407 no .
C54 H17 3.3885 no .
C56 H10 3.4184 no 1_656
C56 H39 3.1321 no 1_655
C57 H10 3.0538 no 1_656
C57 H38 3.4743 no 1_655
C58 H9 3.5751 no 1_656
C58 H10 3.4861 no 1_656
C61 H16 3.1887 no .
C62 H16 3.4547 no .
C63 H16 3.5662 no .
C64 H16 3.3729 no .
C65 H16 3.1003 no .
C66 H16 2.9944 no .
C68 H15 3.4785 no .
C68 H50 3.2430 no 1_455
C68 H51 3.0834 no 1_455
C72 H3 3.3111 no 1_655
C72 H4 3.4008 no 1_655
C72 H16 3.3936 no .
C72 H17 3.5662 no .
C72 H35C 3.3400 no .
C73 H64 3.2722 no 2_566
C74 H9 3.2714 no .
C74 H45 3.5280 no 1_554
C74 H46 3.3489 no 1_554
C74 H58 3.2821 no 1_454
C75 H8 2.9450 no .
C75 H9 2.6656 no .
C75 H45 3.5339 no 1_554
C75 H46 2.5381 no 1_554
C76 H8 3.3501 no .
C76 H24 3.2798 no .
C76 H36A 3.2277 no .
C76 H46 3.1864 no 1_554
C77 H22 3.4740 no .
C77 H23 3.1198 no .
C78 H10 3.4786 no 1_655
C78 H59 3.5160 no 1_554
C79 H59 3.4871 no 1_554
C81 H36A 3.4490 no 2_566
C81 H71C 3.3172 no 1_455
C82 H3 3.2234 no .
C82 H71C 3.3608 no 1_455
C82 H72C 2.9327 no 1_455
C83 H14 3.4911 no .
C83 H15 3.5420 no .
C83 H35B 3.4848 no .
C84 H34 3.3671 no 2_566
C84 H35B 2.9289 no .
C84 H36A 3.4989 no 2_566
C84 H64 3.5906 no .
C85 H44 3.2237 no 1_554
C85 H60 3.1822 no 1_554
C86 H45 3.5911 no 1_554
C88 H58 3.4829 no 2_666
C88 H59 3.0632 no 2_666
H2 O4B 3.3400 no .
H2 H52 3.0378 no 1_455
H3 O4B 2.9549 no .
H3 C51 3.4144 no 1_455
H3 C52 3.1242 no 1_455
H3 C72 3.3111 no 1_455
H3 C82 3.2234 no .
H3 H17 3.3165 no 1_455
H3 H51 3.2621 no 1_455
H3 H52 2.7658 no 1_455
H3 H72A 3.4610 no 1_455
H3 H72B 2.9138 no 1_455
H3 H72C 3.0358 no 1_455
H4 C17 3.0181 no 1_455
H4 C18 3.1753 no 1_455
H4 C35 3.2096 no 1_455
H4 C72 3.4008 no 1_455
H4 H17 2.6975 no 1_455
H4 H18 2.9829 no 1_455
H4 H35A 2.5694 no 1_455
H4 H35C 3.0124 no 1_455
H4 H36B 3.0940 no 1_455
H4 H36C 3.4702 no 1_455
H4 H72A 2.9021 no 1_455
H4 H72B 3.4895 no 1_455
H4 H72C 3.2755 no 1_455
H5 C19 3.4638 no 1_455
H5 C20 3.5809 no 1_455
H5 C21 3.4480 no 1_455
H5 C22 3.2101 no 1_455
H5 C23 3.1135 no 1_455
H5 C24 3.2396 no 1_455
H5 C36 3.3467 no 1_455
H5 H18 2.9639 no 1_455
H5 H23 3.5048 no 1_455
H5 H30 3.5200 no 1_455
H5 H36B 2.4528 no 1_455
H5 H36C 3.4718 no 1_455
H6 C21 3.3803 no 1_455
H6 C22 3.0502 no 1_455
H6 H21 3.4334 no 1_455
H6 H22 2.8565 no 1_455
H8 C75 2.9450 no .
H8 C76 3.3501 no .
H9 C46 3.5032 no 1_554
H9 C58 3.5751 no 1_454
H9 C74 3.2714 no .
H9 C75 2.6656 no .
H9 H46 2.8876 no 1_554
H9 H57 3.3765 no 1_454
H9 H58 3.2049 no 1_454
H10 N3 3.5256 no 2_576
H10 N4 2.7205 no 2_576
H10 C41 3.3818 no 2_576
H10 C56 3.4184 no 1_454
H10 C57 3.0538 no 1_454
H10 C58 3.4861 no 1_454
H10 C78 3.4786 no 1_455
H10 H41 3.2932 no 2_576
H10 H57 3.0349 no 1_454
H11 N4 2.8862 no 2_576
H11 C41 3.2906 no 2_576
H11 C42 3.4295 no 2_576
H11 H22 2.8756 no 1_455
H11 H41 2.7603 no 2_576
H11 H42 3.0010 no 2_576
H11 H53 3.3443 no 2_576
H11 H54 3.0982 no 2_576
H12 H21 3.2686 no 1_455
H12 H22 3.1945 no 1_455
H14 O4B 3.3864 no .
H14 C83 3.4911 no .
H15 O4B 3.1572 no .
H15 C41 3.2370 no .
H15 C68 3.4785 no .
H15 C83 3.5420 no .
H15 H41 2.8881 no .
H15 H51 3.5811 no 1_455
H15 H68B 2.5726 no .
H16 C42 3.4962 no .
H16 C54 3.4407 no .
H16 C61 3.1887 no .
H16 C62 3.4547 no .
H16 C63 3.5662 no .
H16 C64 3.3729 no .
H16 C65 3.1003 no .
H16 C66 2.9944 no .
H16 C72 3.3936 no .
H16 H42 2.9207 no .
H16 H54 3.3049 no .
H16 H66 3.3579 no .
H16 H72A 2.8516 no .
H16 H72B 3.2165 no .
H17 C3 3.4217 no 1_655
H17 C4 3.0831 no 1_655
H17 C52 3.2516 no .
H17 C53 2.7812 no .
H17 C54 3.3885 no .
H17 C72 3.5662 no .
H17 H3 3.3165 no 1_655
H17 H4 2.6975 no 1_655
H17 H21 3.3096 no 2_676
H17 H52 3.4077 no .
H17 H53 2.5838 no .
H17 H54 3.5895 no .
H17 H72A 3.0436 no .
H17 H72B 3.1819 no .
H18 C4 3.1683 no 1_655
H18 C5 3.1644 no 1_655
H18 H4 2.9829 no 1_655
H18 H5 2.9639 no 1_655
H18 H21 2.7690 no 2_676
H20 H21 3.0273 no 2_676
H21 C18 3.3294 no 2_676
H21 C20 3.5735 no 2_676
H21 H6 3.4334 no 1_655
H21 H12 3.2686 no 1_655
H21 H17 3.3096 no 2_676
H21 H18 2.7690 no 2_676
H21 H20 3.0273 no 2_676
H21 H53 2.7674 no 2_676
H22 C11 3.2031 no 1_655
H22 C12 3.3547 no 1_655
H22 C53 3.5159 no 2_676
H22 C77 3.4740 no .
H22 H6 2.8565 no 1_655
H22 H11 2.8756 no 1_655
H22 H12 3.1945 no 1_655
H22 H53 2.6542 no 2_676
H23 O2 2.9716 no .
H23 C46 3.2841 no 1_554
H23 C77 3.1198 no .
H23 H5 3.5048 no 1_655
H23 H46 2.8638 no 1_554
H23 H47 3.5282 no 1_554
H24 C76 3.2798 no .
H28 C34 3.2490 no 2_566
H28 C35 3.1030 no 2_566
H28 H34 2.5221 no 2_566
H28 H35B 2.7585 no 2_566
H28 H35C 2.9175 no 2_566
H30 H5 3.5200 no 1_655
H34 C28 3.2285 no 2_566
H34 C84 3.3671 no 2_566
H34 H28 2.5221 no 2_566
H34 H34 2.9035 no 2_566
H34 H35B 3.5373 no 2_566
H35A C4 3.4655 no 1_655
H35A H4 2.5694 no 1_655
H35A H72A 2.7586 no .
H35B C83 3.4848 no .
H35B C84 2.9289 no .
H35B H28 2.7585 no 2_566
H35B H34 3.5373 no 2_566
H35B H72A 3.1091 no .
H35C C72 3.3400 no .
H35C H4 3.0124 no 1_655
H35C H28 2.9175 no 2_566
H35C H72A 2.7342 no .
H35C H72C 3.1052 no .
H35C C33B 3.3662 no 2_566
H35C C32A 3.5339 no 2_566
H36A O1A 3.3534 no .
H36A O4A 3.1868 no 2_566
H36A C76 3.2277 no .
H36A C81 3.4490 no 2_566
H36A C84 3.4989 no 2_566
H36B C4 3.4543 no 1_655
H36B C5 3.1367 no 1_655
H36B H4 3.0940 no 1_655
H36B H5 2.4528 no 1_655
H36C H4 3.4702 no 1_655
H36C H5 3.4718 no 1_655
H36C C32B 3.2250 no 1_655
H38 C38 3.5665 no 2_577
H38 C39 3.1173 no 2_577
H38 C57 3.4743 no 1_455
H38 H38 3.4482 no 2_577
H38 H39 2.6299 no 2_577
H38 H56 3.5158 no 1_455
H38 H57 2.8408 no 1_455
H39 C38 3.1560 no 2_577
H39 C48 3.2842 no 2_577
H39 C50 3.2532 no 1_455
H39 C56 3.1321 no 1_455
H39 H38 2.6299 no 2_577
H39 H39 3.5912 no 2_577
H39 H48 2.6348 no 2_577
H39 H50 3.1131 no 1_455
H39 H56 2.5901 no 1_455
H39 H57 3.5657 no 1_455
H40 N2 3.4858 no .
H40 C47 3.2203 no 2_577
H40 C48 3.5184 no 2_577
H40 C50 3.4403 no 1_455
H40 C51 2.9227 no 1_455
H40 C52 3.2025 no 1_455
H40 H47 2.5440 no 2_577
H40 H48 3.1275 no 2_577
H40 H51 2.9362 no 1_455
H40 H52 3.3633 no 1_455
H41 N2 3.2969 no .
H41 C10 3.1740 no 2_576
H41 C11 2.8494 no 2_576
H41 C12 3.4707 no 2_576
H41 C14 3.5446 no .
H41 C15 3.0192 no .
H41 C16 3.4511 no .
H41 H10 3.2932 no 2_576
H41 H11 2.7603 no 2_576
H41 H15 2.8881 no .
H42 C16 3.3393 no .
H42 H11 3.0010 no 2_576
H42 H16 2.9207 no .
H44 C85 3.2237 no 1_556
H45 O1B 2.9809 no 1_556
H45 C74 3.5280 no 1_556
H45 C75 3.5339 no 1_556
H45 C86 3.5911 no 1_556
H46 O1B 3.0789 no 1_556
H46 C9 3.5813 no 1_556
H46 C23 3.5258 no 1_556
H46 C74 3.3489 no 1_556
H46 C75 2.5381 no 1_556
H46 C76 3.1864 no 1_556
H46 H9 2.8876 no 1_556
H46 H23 2.8638 no 1_556
H47 C40 3.2992 no 2_577
H47 H23 3.5282 no 1_556
H47 H40 2.5440 no 2_577
H48 C39 3.3523 no 2_577
H48 C40 3.5931 no 2_577
H48 H39 2.6348 no 2_577
H48 H40 3.1275 no 2_577
H50 C39 3.5411 no 1_655
H50 C68 3.2430 no 1_655
H50 H39 3.1131 no 1_655
H50 H68A 3.0530 no 1_655
H50 H68B 3.4107 no 1_655
H50 H68C 2.7602 no 1_655
H51 O4B 3.2062 no 1_655
H51 C40 3.2583 no 1_655
H51 C68 3.0834 no 1_655
H51 H3 3.2621 no 1_655
H51 H15 3.5811 no 1_655
H51 H40 2.9362 no 1_655
H51 H68A 3.2782 no 1_655
H51 H68B 2.5459 no 1_655
H51 H68C 2.9538 no 1_655
H52 N1 3.5553 no 1_655
H52 N2 2.7596 no 1_655
H52 C2 3.2261 no 1_655
H52 C3 3.0599 no 1_655
H52 H2 3.0378 no 1_655
H52 H3 2.7658 no 1_655
H52 H17 3.4077 no .
H52 H40 3.3633 no 1_655
H53 C17 3.2209 no .
H53 C21 2.9770 no 2_676
H53 C22 2.9132 no 2_676
H53 H11 3.3443 no 2_576
H53 H17 2.5838 no .
H53 H21 2.7674 no 2_676
H53 H22 2.6542 no 2_676
H54 H11 3.0982 no 2_576
H54 H16 3.3049 no .
H54 H17 3.5895 no .
H56 C39 3.4316 no 1_655
H56 H38 3.5158 no 1_655
H56 H39 2.5901 no 1_655
H57 C38 3.5775 no 1_655
H57 C47 3.5622 no 1_655
H57 H9 3.3765 no 1_656
H57 H10 3.0349 no 1_656
H57 H38 2.8408 no 1_655
H57 H39 3.5657 no 1_655
H58 C74 3.2821 no 1_656
H58 C88 3.4829 no 2_666
H58 H9 3.2049 no 1_656
H59 O5A 3.4135 no 1_556
H59 O5A 3.5834 no 2_666
H59 C78 3.5160 no 1_556
H59 C79 3.4871 no 1_556
H59 C88 3.0632 no 2_666
H60 C85 3.1822 no 1_556
H64 O1A 3.2355 no 2_566
H64 O4A 3.3459 no .
H64 C73 3.2722 no 2_566
H64 C84 3.5906 no .
H66 H16 3.3579 no .
H68A H50 3.0530 no 1_455
H68A H51 3.2782 no 1_455
H68B O4B 2.8489 no .
H68B C15 3.5186 no .
H68B C51 3.3944 no 1_455
H68B H15 2.5726 no .
H68B H50 3.4107 no 1_455
H68B H51 2.5459 no 1_455
H68C O4B 3.4417 no .
H68C C50 3.4305 no 1_455
H68C C51 3.5283 no 1_455
H68C H50 2.7602 no 1_455
H68C H51 2.9538 no 1_455
H68C H71A 3.2877 no 1_455
H70 C33B 2.7583 no 2_566
H71A H68C 3.2877 no 1_655
H71B O5A 3.0004 no 1_556
H71C C81 3.3172 no 1_655
H71C C82 3.3608 no 1_655
H71C C33B 3.3045 no 2_566
H72A C16 3.0997 no .
H72A C17 3.2099 no .
H72A C35 3.0346 no .
H72A H3 3.4610 no 1_655
H72A H4 2.9021 no 1_655
H72A H16 2.8516 no .
H72A H17 3.0436 no .
H72A H35A 2.7586 no .
H72A H35B 3.1091 no .
H72A H35C 2.7342 no .
H72B H3 2.9138 no 1_655
H72B H4 3.4895 no 1_655
H72B H16 3.2165 no .
H72B H17 3.1819 no .
H72C C82 2.9327 no 1_655
H72C H3 3.0358 no 1_655
H72C H4 3.2755 no 1_655
H72C H35C 3.1052 no .
H72C C33B 3.2693 no 2_566
C33B H35C 3.3662 no 2_566
C33B H70 2.7583 no 2_566
C33B H71C 3.3045 no 2_566
C33B H72C 3.2693 no 2_566
C32A H35C 3.5339 no 2_566
C32B H36C 3.2250 no 1_455
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Mo1 P2 P1 0.00(3) no . . .
P1 Mo1 P2 N5 -3.44(4) no . . .
P1 Mo1 P2 C13 -117.97(6) no . . .
P1 Mo1 P2 C19 110.02(6) no . . .
P2 Mo1 P1 P2 0.00(3) no . . .
P2 Mo1 P1 N5 3.41(4) no . . .
P2 Mo1 P1 C1 117.55(8) no . . .
P2 Mo1 P1 C7 -109.37(6) no . . .
P1 Mo1 P2 P1 0.00(18000) no . 2_576 2_576
P1 Mo1 P2 N5 -176.56(4) no . 2_576 2_576
P1 Mo1 P2 C13 -62.03(6) no . 2_576 2_576
P1 Mo1 P2 C19 69.98(6) no . 2_576 2_576
P2 Mo1 P1 P2 0.00(38438) no 2_576 . .
P2 Mo1 P1 N5 -176.59(4) no 2_576 . .
P2 Mo1 P1 C1 -62.45(8) no 2_576 . .
P2 Mo1 P1 C7 70.63(6) no 2_576 . .
N1 Mo1 P1 P2 -90.85(11) no . . .
N1 Mo1 P1 N5 -87.44(12) no . . .
N1 Mo1 P1 C1 26.70(13) no . . .
N1 Mo1 P1 C7 159.78(12) no . . .
N1 Mo1 P1 P2 89.15(11) no 2_576 . .
N1 Mo1 P1 N5 92.56(12) no 2_576 . .
N1 Mo1 P1 C1 -153.30(13) no 2_576 . .
N1 Mo1 P1 C7 -20.22(12) no 2_576 . .
P1 Mo1 P2 P1 0.00(25456) no 2_576 . .
P1 Mo1 P2 N5 176.56(4) no 2_576 . .
P1 Mo1 P2 C13 62.03(6) no 2_576 . .
P1 Mo1 P2 C19 -69.98(6) no 2_576 . .
P2 Mo1 P1 P2 0.00(44091) no . 2_576 2_576
P2 Mo1 P1 N5 176.59(4) no . 2_576 2_576
P2 Mo1 P1 C1 62.45(8) no . 2_576 2_576
P2 Mo1 P1 C7 -70.63(6) no . 2_576 2_576
P1 Mo1 P2 P1 0.00(3) no 2_576 2_576 2_576
P1 Mo1 P2 N5 3.44(4) no 2_576 2_576 2_576
P1 Mo1 P2 C13 117.97(6) no 2_576 2_576 2_576
P1 Mo1 P2 C19 -110.02(6) no 2_576 2_576 2_576
P2 Mo1 P1 P2 0.00(3) no 2_576 2_576 2_576
P2 Mo1 P1 N5 -3.41(4) no 2_576 2_576 2_576
P2 Mo1 P1 C1 -117.55(8) no 2_576 2_576 2_576
P2 Mo1 P1 C7 109.37(6) no 2_576 2_576 2_576
N1 Mo1 P1 P2 -89.15(11) no . 2_576 2_576
N1 Mo1 P1 N5 -92.56(12) no . 2_576 2_576
N1 Mo1 P1 C1 153.30(13) no . 2_576 2_576
N1 Mo1 P1 C7 20.22(12) no . 2_576 2_576
N1 Mo1 P1 P2 90.85(11) no 2_576 2_576 2_576
N1 Mo1 P1 N5 87.44(12) no 2_576 2_576 2_576
N1 Mo1 P1 C1 -26.70(13) no 2_576 2_576 2_576
N1 Mo1 P1 C7 -159.78(12) no 2_576 2_576 2_576
N1 Mo1 P2 P1 91.91(9) no . . .
N1 Mo1 P2 N5 88.47(10) no . . .
N1 Mo1 P2 C13 -26.06(10) no . . .
N1 Mo1 P2 C19 -158.07(10) no . . .
N1 Mo1 P2 P1 -88.09(9) no 2_576 . .
N1 Mo1 P2 N5 -91.53(10) no 2_576 . .
N1 Mo1 P2 C13 153.94(10) no 2_576 . .
N1 Mo1 P2 C19 21.93(10) no 2_576 . .
N1 Mo1 P2 P1 88.09(9) no . 2_576 2_576
N1 Mo1 P2 N5 91.53(10) no . 2_576 2_576
N1 Mo1 P2 C13 -153.94(10) no . 2_576 2_576
N1 Mo1 P2 C19 -21.93(10) no . 2_576 2_576
N1 Mo1 P2 P1 -91.91(9) no 2_576 2_576 2_576
N1 Mo1 P2 N5 -88.47(10) no 2_576 2_576 2_576
N1 Mo1 P2 C13 26.06(10) no 2_576 2_576 2_576
N1 Mo1 P2 C19 158.07(10) no 2_576 2_576 2_576
P3 Mo2 P4 P3 0.00(3) no . . .
P3 Mo2 P4 N6 3.66(4) no . . .
P3 Mo2 P4 C49 118.90(7) no . . .
P3 Mo2 P4 C55 -110.22(7) no . . .
P4 Mo2 P3 P4 0.00(3) no . . .
P4 Mo2 P3 N6 -3.65(4) no . . .
P4 Mo2 P3 C37 -116.55(7) no . . .
P4 Mo2 P3 C43 110.54(7) no . . .
P3 Mo2 P4 P3 0.00(21600) no . 2_677 2_677
P3 Mo2 P4 N6 176.34(4) no . 2_677 2_677
P3 Mo2 P4 C49 61.10(7) no . 2_677 2_677
P3 Mo2 P4 C55 -69.78(7) no . 2_677 2_677
P4 Mo2 P3 P4 0.00(37065) no 2_677 . .
P4 Mo2 P3 N6 176.35(4) no 2_677 . .
P4 Mo2 P3 C37 63.45(7) no 2_677 . .
P4 Mo2 P3 C43 -69.46(7) no 2_677 . .
N3 Mo2 P3 P4 93.65(11) no . . .
N3 Mo2 P3 N6 90.00(11) no . . .
N3 Mo2 P3 C37 -22.90(12) no . . .
N3 Mo2 P3 C43 -155.81(12) no . . .
N3 Mo2 P3 P4 -86.35(11) no 2_677 . .
N3 Mo2 P3 N6 -90.00(11) no 2_677 . .
N3 Mo2 P3 C37 157.10(12) no 2_677 . .
N3 Mo2 P3 C43 24.19(12) no 2_677 . .
P3 Mo2 P4 P3 0.00(21600) no 2_677 . .
P3 Mo2 P4 N6 -176.34(4) no 2_677 . .
P3 Mo2 P4 C49 -61.10(7) no 2_677 . .
P3 Mo2 P4 C55 69.78(7) no 2_677 . .
P4 Mo2 P3 P4 0.00(21600) no . 2_677 2_677
P4 Mo2 P3 N6 -176.35(4) no . 2_677 2_677
P4 Mo2 P3 C37 -63.45(7) no . 2_677 2_677
P4 Mo2 P3 C43 69.46(7) no . 2_677 2_677
P3 Mo2 P4 P3 0.00(3) no 2_677 2_677 2_677
P3 Mo2 P4 N6 -3.66(4) no 2_677 2_677 2_677
P3 Mo2 P4 C49 -118.90(7) no 2_677 2_677 2_677
P3 Mo2 P4 C55 110.22(7) no 2_677 2_677 2_677
P4 Mo2 P3 P4 0.00(3) no 2_677 2_677 2_677
P4 Mo2 P3 N6 3.65(4) no 2_677 2_677 2_677
P4 Mo2 P3 C37 116.55(7) no 2_677 2_677 2_677
P4 Mo2 P3 C43 -110.54(7) no 2_677 2_677 2_677
N3 Mo2 P3 P4 86.35(11) no . 2_677 2_677
N3 Mo2 P3 N6 90.00(11) no . 2_677 2_677
N3 Mo2 P3 C37 -157.10(12) no . 2_677 2_677
N3 Mo2 P3 C43 -24.19(12) no . 2_677 2_677
N3 Mo2 P3 P4 -93.65(11) no 2_677 2_677 2_677
N3 Mo2 P3 N6 -90.00(11) no 2_677 2_677 2_677
N3 Mo2 P3 C37 22.90(12) no 2_677 2_677 2_677
N3 Mo2 P3 C43 155.81(12) no 2_677 2_677 2_677
N3 Mo2 P4 P3 -90.85(9) no . . .
N3 Mo2 P4 N6 -87.18(10) no . . .
N3 Mo2 P4 C49 28.05(11) no . . .
N3 Mo2 P4 C55 158.93(10) no . . .
N3 Mo2 P4 P3 89.15(9) no 2_677 . .
N3 Mo2 P4 N6 92.82(10) no 2_677 . .
N3 Mo2 P4 C49 -151.95(11) no 2_677 . .
N3 Mo2 P4 C55 -21.07(10) no 2_677 . .
N3 Mo2 P4 P3 -89.15(9) no . 2_677 2_677
N3 Mo2 P4 N6 -92.82(10) no . 2_677 2_677
N3 Mo2 P4 C49 151.95(11) no . 2_677 2_677
N3 Mo2 P4 C55 21.07(10) no . 2_677 2_677
N3 Mo2 P4 P3 90.85(9) no 2_677 2_677 2_677
N3 Mo2 P4 N6 87.18(10) no 2_677 2_677 2_677
N3 Mo2 P4 C49 -28.05(11) no 2_677 2_677 2_677
N3 Mo2 P4 C55 -158.93(10) no 2_677 2_677 2_677
Mo1 P1 P2 Mo1 0.0 no . . .
Mo1 P1 P2 N5 174.75(6) no . . .
Mo1 P1 P2 C13 108.14(7) no . . .
Mo1 P1 P2 C19 -105.02(6) no . . .
Mo1 P1 N5 P2 -4.40(15) no . . .
Mo1 P1 N5 C25 170.9(3) no . . .
Mo1 P1 C1 C2 -59.1(4) no . . .
Mo1 P1 C1 C6 116.9(3) no . . .
Mo1 P1 C7 C8 111.0(3) no . . .
Mo1 P1 C7 C12 -62.8(3) no . . .
P2 P1 N5 P2 0.00(4) no . . .
P2 P1 N5 C25 175.3(4) no . . .
N5 P1 P2 Mo1 -174.75(18) no . . .
N5 P1 P2 N5 0.00(17) no . . .
N5 P1 P2 C13 -66.61(18) no . . .
N5 P1 P2 C19 80.23(18) no . . .
P2 P1 C1 C2 14.1(5) no . . .
P2 P1 C1 C6 -169.9(2) no . . .
C1 P1 P2 Mo1 -111.30(19) no . . .
C1 P1 P2 N5 63.45(19) no . . .
C1 P1 P2 C13 -3.2(2) no . . .
C1 P1 P2 C19 143.68(19) no . . .
P2 P1 C7 C8 46.0(4) no . . .
P2 P1 C7 C12 -127.8(2) no . . .
C7 P1 P2 Mo1 104.44(17) no . . .
C7 P1 P2 N5 -80.81(17) no . . .
C7 P1 P2 C13 -147.42(17) no . . .
C7 P1 P2 C19 -0.59(18) no . . .
N5 P1 C1 C2 50.9(4) no . . .
N5 P1 C1 C6 -133.1(3) no . . .
C1 P1 N5 P2 -134.35(18) no . . .
C1 P1 N5 C25 40.9(4) no . . .
N5 P1 C7 C8 4.2(4) no . . .
N5 P1 C7 C12 -169.6(3) no . . .
C7 P1 N5 P2 116.55(17) no . . .
C7 P1 N5 C25 -68.2(3) no . . .
C1 P1 C7 C8 -106.4(3) no . . .
C1 P1 C7 C12 79.8(3) no . . .
C7 P1 C1 C2 162.8(3) no . . .
C7 P1 C1 C6 -21.2(4) no . . .
Mo1 P2 N5 P1 4.42(15) no . . .
Mo1 P2 N5 C25 -170.9(3) no . . .
Mo1 P2 C13 C14 59.9(3) no . . .
Mo1 P2 C13 C18 -114.5(3) no . . .
Mo1 P2 C19 C20 59.2(3) no . . .
Mo1 P2 C19 C24 -114.2(3) no . . .
P1 P2 N5 P1 0.00(4) no . . .
P1 P2 N5 C25 -175.3(4) no . . .
P1 P2 C13 C14 -11.8(4) no . . .
P1 P2 C13 C18 173.82(18) no . . .
P1 P2 C19 C20 125.0(3) no . . .
P1 P2 C19 C24 -48.4(4) no . . .
N5 P2 C13 C14 -50.2(3) no . . .
N5 P2 C13 C18 135.4(3) no . . .
C13 P2 N5 P1 132.04(19) no . . .
C13 P2 N5 C25 -43.3(4) no . . .
N5 P2 C19 C20 167.1(3) no . . .
N5 P2 C19 C24 -6.3(4) no . . .
C19 P2 N5 P1 -117.5(2) no . . .
C19 P2 N5 C25 67.2(4) no . . .
C13 P2 C19 C20 -81.0(3) no . . .
C13 P2 C19 C24 105.7(4) no . . .
C19 P2 C13 C14 -162.8(3) no . . .
C19 P2 C13 C18 22.8(4) no . . .
Mo2 P3 P4 Mo2 0.0 no . . .
Mo2 P3 P4 N6 -174.43(6) no . . .
Mo2 P3 P4 C49 -108.54(8) no . . .
Mo2 P3 P4 C55 105.00(6) no . . .
Mo2 P3 N6 P4 4.70(16) no . . .
Mo2 P3 N6 C61 -167.6(3) no . . .
Mo2 P3 C37 C38 -110.3(3) no . . .
Mo2 P3 C37 C42 61.6(4) no . . .
Mo2 P3 C43 C44 -121.4(3) no . . .
Mo2 P3 C43 C48 54.1(4) no . . .
P4 P3 N6 P4 0.00(4) no . . .
P4 P3 N6 C61 -172.3(5) no . . .
N6 P3 P4 Mo2 174.4(2) no . . .
N6 P3 P4 N6 0.00(19) no . . .
N6 P3 P4 C49 65.9(2) no . . .
N6 P3 P4 C55 -80.6(2) no . . .
P4 P3 C37 C38 178.48(18) no . . .
P4 P3 C37 C42 -9.6(4) no . . .
C37 P3 P4 Mo2 108.62(18) no . . .
C37 P3 P4 N6 -65.81(17) no . . .
C37 P3 P4 C49 0.1(2) no . . .
C37 P3 P4 C55 -146.38(17) no . . .
P4 P3 C43 C44 -55.0(4) no . . .
P4 P3 C43 C48 120.5(3) no . . .
C43 P3 P4 Mo2 -105.41(17) no . . .
C43 P3 P4 N6 80.16(17) no . . .
C43 P3 P4 C49 146.05(17) no . . .
C43 P3 P4 C55 -0.41(18) no . . .
N6 P3 C37 C38 140.6(3) no . . .
N6 P3 C37 C42 -47.5(4) no . . .
C37 P3 N6 P4 131.80(19) no . . .
C37 P3 N6 C61 -40.5(4) no . . .
N6 P3 C43 C44 -12.8(4) no . . .
N6 P3 C43 C48 162.7(3) no . . .
C43 P3 N6 P4 -118.01(19) no . . .
C43 P3 N6 C61 69.7(4) no . . .
C37 P3 C43 C44 97.9(4) no . . .
C37 P3 C43 C48 -86.7(4) no . . .
C43 P3 C37 C38 28.0(4) no . . .
C43 P3 C37 C42 -160.0(3) no . . .
Mo2 P4 N6 P3 -4.66(16) no . . .
Mo2 P4 N6 C61 167.3(3) no . . .
Mo2 P4 C49 C50 131.9(3) no . . .
Mo2 P4 C49 C54 -40.8(3) no . . .
Mo2 P4 C55 C56 -53.8(4) no . . .
Mo2 P4 C55 C60 127.3(3) no . . .
P3 P4 N6 P3 0.00(4) no . . .
P3 P4 N6 C61 171.9(5) no . . .
P3 P4 C49 C50 -156.05(19) no . . .
P3 P4 C49 C54 31.3(4) no . . .
P3 P4 C55 C56 -119.3(3) no . . .
P3 P4 C55 C60 61.8(4) no . . .
N6 P4 C49 C50 -117.6(3) no . . .
N6 P4 C49 C54 69.7(3) no . . .
C49 P4 N6 P3 -133.3(2) no . . .
C49 P4 N6 C61 38.6(4) no . . .
N6 P4 C55 C56 -161.7(3) no . . .
N6 P4 C55 C60 19.3(4) no . . .
C55 P4 N6 P3 117.6(2) no . . .
C55 P4 N6 C61 -70.4(4) no . . .
C49 P4 C55 C56 86.4(3) no . . .
C49 P4 C55 C60 -92.5(4) no . . .
C55 P4 C49 C50 -5.0(4) no . . .
C55 P4 C49 C54 -177.7(3) no . . .
O1B O1A C73 O1B 0(5) no . . .
O1B O1A C73 C74 -72(6) no . . .
C73 O1A O1B C73 0.0(13) no . . .
C73 O1A O1B C76 114(4) no . . .
O1B O1A C76 O1B 0(5) no . . .
O1B O1A C76 C75 75(5) no . . .
C76 O1A O1B C73 -114(4) no . . .
C76 O1A O1B C76 0.0(7) no . . .
C73 O1A C76 O1B -63.7(18) no . . .
C73 O1A C76 C75 12(3) no . . .
C76 O1A C73 O1B 52.7(11) no . . .
C76 O1A C73 C74 -19(3) no . . .
O1A O1B C73 O1A 0.0(10) no . . .
O1A O1B C73 C74 115(4) no . . .
O1A O1B C76 O1A 0.0(9) no . . .
O1A O1B C76 C75 -113(3) no . . .
C73 O1B C76 O1A 47(3) no . . .
C73 O1B C76 C75 -66(5) no . . .
C76 O1B C73 O1A -54(4) no . . .
C76 O1B C73 C74 61(6) no . . .
C77 O2 C80 C79 1(3) no . . .
C80 O2 C77 C78 9(3) no . . .
C81 O4A C84 C81 0.0(6) no . . .
C81 O4A C84 C83 39.9(19) no . . .
C84 O4A C81 C82 -43(2) no . . .
C84 O4A C81 C84 0.0(8) no . . .
C82 O4B C83 C82 0.0(11) no . . .
C82 O4B C83 C84 -71.7(16) no . . .
C83 O4B C82 C81 68(3) no . . .
C83 O4B C82 C83 -0.0(7) no . . .
C85 O5A C88 C86 3.3(17) no . . .
C85 O5A C88 C87 -54.8(18) no . . .
C88 O5A C85 C86 -4(3) no . . .
P1 N5 C25 C26 2.8(6) no . . .
P1 N5 C25 C30 -177.4(3) no . . .
P2 N5 C25 C26 176.7(3) no . . .
P2 N5 C25 C30 -3.5(6) no . . .
P3 N6 C61 C62 -6.8(6) no . . .
P3 N6 C61 C66 173.2(3) no . . .
P4 N6 C61 C62 -176.5(3) no . . .
P4 N6 C61 C66 3.5(7) no . . .
P1 C1 C2 C3 179.3(4) no . . .
P1 C1 C6 C5 -178.5(4) no . . .
C2 C1 C6 C5 -2.4(8) no . . .
C6 C1 C2 C3 3.1(8) no . . .
C1 C2 C3 C4 -2.0(9) no . . .
C2 C3 C4 C5 0.1(9) no . . .
C3 C4 C5 C6 0.7(10) no . . .
C4 C5 C6 C1 0.5(10) no . . .
P1 C7 C8 C9 -175.6(3) no . . .
P1 C7 C12 C11 178.7(3) no . . .
C8 C7 C12 C11 4.6(6) no . . .
C12 C7 C8 C9 -1.9(6) no . . .
C7 C8 C9 C10 -1.2(7) no . . .
C8 C9 C10 C11 1.8(8) no . . .
C9 C10 C11 C12 0.8(8) no . . .
C10 C11 C12 C7 -4.0(7) no . . .
P2 C13 C14 C15 -174.3(3) no . . .
P2 C13 C18 C17 173.9(3) no . . .
C14 C13 C18 C17 -0.5(7) no . . .
C18 C13 C14 C15 0.4(7) no . . .
C13 C14 C15 C16 -0.2(8) no . . .
C14 C15 C16 C17 0.0(8) no . . .
C15 C16 C17 C18 -0.1(9) no . . .
C16 C17 C18 C13 0.4(9) no . . .
P2 C19 C20 C21 -176.9(3) no . . .
P2 C19 C24 C23 175.0(3) no . . .
C20 C19 C24 C23 1.7(7) no . . .
C24 C19 C20 C21 -3.2(7) no . . .
C19 C20 C21 C22 2.1(8) no . . .
C20 C21 C22 C23 0.4(9) no . . .
C21 C22 C23 C24 -1.9(9) no . . .
C22 C23 C24 C19 0.8(8) no . . .
N5 C25 C26 C27 -179.7(4) no . . .
N5 C25 C30 C29 -179.7(4) no . . .
C26 C25 C30 C29 0.1(7) no . . .
C30 C25 C26 C27 0.5(7) no . . .
C25 C26 C27 C28 -0.3(7) no . . .
C25 C26 C27 C31 179.1(4) no . . .
C26 C27 C28 C29 -0.4(8) no . . .
C26 C27 C31 C33B 123.8(7) no . . .
C26 C27 C31 C33A 43.1(8) no . . .
C26 C27 C31 C32A -92.6(6) no . . .
C26 C27 C31 C32B -45.5(8) no . . .
C28 C27 C31 C33B -56.7(10) no . . .
C28 C27 C31 C33A -137.5(6) no . . .
C28 C27 C31 C32A 86.9(7) no . . .
C28 C27 C31 C32B 133.9(6) no . . .
C31 C27 C28 C29 -179.9(6) no . . .
C27 C28 C29 C30 1.0(8) no . . .
C27 C28 C29 C34 -178.1(5) no . . .
C28 C29 C30 C25 -0.8(7) no . . .
C28 C29 C34 C35 -123.1(5) no . . .
C28 C29 C34 C36 112.9(5) no . . .
C30 C29 C34 C35 57.8(6) no . . .
C30 C29 C34 C36 -66.2(6) no . . .
C34 C29 C30 C25 178.3(4) no . . .
C27 C31 C33B C33A -106.3(12) no . . .
C27 C31 C33A C33B 117.5(7) no . . .
C27 C31 C33A C32B -107.5(7) no . . .
C27 C31 C32A C32B 98.5(7) no . . .
C27 C31 C32B C33A 112.3(7) no . . .
C27 C31 C32B C32A -98.0(10) no . . .
C33B C31 C33A C33B 0.0(12) no . . .
C33B C31 C33A C32B 135.0(13) no . . .
C33A C31 C33B C33A -0.0(7) no . . .
C33B C31 C32A C32B -116.0(18) no . . .
C32A C31 C33B C33A 112.9(12) no . . .
C33B C31 C32B C33A -56(3) no . . .
C33B C31 C32B C32A 93(3) no . . .
C32B C31 C33B C33A 61(3) no . . .
C33A C31 C32A C32B -34.7(11) no . . .
C32A C31 C33A C33B -111.3(9) no . . .
C32A C31 C33A C32B 23.7(8) no . . .
C33A C31 C32B C33A 0.0(6) no . . .
C33A C31 C32B C32A 149.7(12) no . . .
C32B C31 C33A C33B -135.0(10) no . . .
C32B C31 C33A C32B 0.0(8) no . . .
C32A C31 C32B C33A -149.7(13) no . . .
C32A C31 C32B C32A 0.0(7) no . . .
C32B C31 C32A C32B 0.0(13) no . . .
P3 C37 C38 C39 173.2(3) no . . .
P3 C37 C42 C41 -174.6(3) no . . .
C38 C37 C42 C41 -2.3(7) no . . .
C42 C37 C38 C39 1.2(7) no . . .
C37 C38 C39 C40 -1.1(9) no . . .
C38 C39 C40 C41 2.2(10) no . . .
C39 C40 C41 C42 -3.3(8) no . . .
C40 C41 C42 C37 3.4(7) no . . .
P3 C43 C44 C45 -179.6(4) no . . .
P3 C43 C48 C47 179.8(3) no . . .
C44 C43 C48 C47 -4.3(8) no . . .
C48 C43 C44 C45 4.9(9) no . . .
C43 C44 C45 C46 -1.9(12) no . . .
C44 C45 C46 C47 -2.0(12) no . . .
C45 C46 C47 C48 2.5(10) no . . .
C46 C47 C48 C43 0.7(9) no . . .
P4 C49 C50 C51 -172.2(3) no . . .
P4 C49 C54 C53 171.4(3) no . . .
C50 C49 C54 C53 -1.8(6) no . . .
C54 C49 C50 C51 0.6(7) no . . .
C49 C50 C51 C52 1.6(9) no . . .
C50 C51 C52 C53 -2.6(9) no . . .
C51 C52 C53 C54 1.4(9) no . . .
C52 C53 C54 C49 0.9(8) no . . .
P4 C55 C56 C57 -177.1(3) no . . .
P4 C55 C60 C59 177.8(4) no . . .
C56 C55 C60 C59 -1.1(8) no . . .
C60 C55 C56 C57 1.9(7) no . . .
C55 C56 C57 C58 -1.5(8) no . . .
C56 C57 C58 C59 0.3(9) no . . .
C57 C58 C59 C60 0.6(11) no . . .
C58 C59 C60 C55 -0.2(11) no . . .
N6 C61 C62 C63 -179.7(4) no . . .
N6 C61 C66 C65 -179.6(4) no . . .
C62 C61 C66 C65 0.4(7) no . . .
C66 C61 C62 C63 0.3(7) no . . .
C61 C62 C63 C64 -1.3(9) no . . .
C61 C62 C63 C67 179.1(5) no . . .
C62 C63 C64 C65 1.6(9) no . . .
C62 C63 C67 C68 46.1(11) no . . .
C62 C63 C67 C69B -111.9(7) no . . .
C62 C63 C67 C69A -61.1(7) no . . .
C64 C63 C67 C68 -133.4(7) no . . .
C64 C63 C67 C69B 68.6(10) no . . .
C64 C63 C67 C69A 119.3(7) no . . .
C67 C63 C64 C65 -178.8(6) no . . .
C63 C64 C65 C66 -0.9(9) no . . .
C63 C64 C65 C70 179.8(5) no . . .
C64 C65 C66 C61 -0.1(8) no . . .
C64 C65 C70 C71 -122.8(6) no . . .
C64 C65 C70 C72 111.7(6) no . . .
C66 C65 C70 C71 57.9(7) no . . .
C66 C65 C70 C72 -67.6(7) no . . .
C70 C65 C66 C61 179.2(5) no . . .
C63 C67 C69B C69A 88.2(15) no . . .
C63 C67 C69A C69B -109.9(7) no . . .
C68 C67 C69B C69A -67(2) no . . .
C68 C67 C69A C69B 131.1(7) no . . .
C69B C67 C69A C69B 0.0(15) no . . .
C69A C67 C69B C69A 0.0(8) no . . .
O1A C73 C74 C75 20(3) no . . .
O1B C73 C74 C75 -29(4) no . . .
C73 C74 C75 C76 -12(3) no . . .
C74 C75 C76 O1A -0.4(19) no . . .
C74 C75 C76 O1B 55.4(15) no . . .
O2 C77 C78 C79 -16(3) no . . .
C77 C78 C79 C80 17(3) no . . .
C78 C79 C80 O2 -10(4) no . . .
O4A C81 C82 O4B -12(4) no . . .
O4A C81 C82 C83 28(3) no . . .
O4A C81 C84 O4A 0.0(12) no . . .
O4A C81 C84 C83 -146.9(18) no . . .
C82 C81 C84 O4A 141.7(18) no . . .
C82 C81 C84 C83 -5.2(16) no . . .
C84 C81 C82 O4B -36(3) no . . .
C84 C81 C82 C83 4.1(12) no . . .
O4B C82 C83 O4B 0.0(10) no . . .
O4B C82 C83 C84 119.4(14) no . . .
C81 C82 C83 O4B -125(2) no . . .
C81 C82 C83 C84 -5.7(16) no . . .
O4B C83 C84 O4A 28(2) no . . .
O4B C83 C84 C81 54.1(14) no . . .
C82 C83 C84 O4A -22.3(17) no . . .
C82 C83 C84 C81 3.7(10) no . . .
O5A C85 C86 C87 58.2(15) no . . .
O5A C85 C86 C88 3.3(14) no . . .
C85 C86 C87 C88 -89(2) no . . .
C85 C86 C88 O5A -4(2) no . . .
C85 C86 C88 C87 85.0(16) no . . .
C87 C86 C88 O5A -89(3) no . . .
C87 C86 C88 C87 0(3) no . . .
C88 C86 C87 C88 0.0(14) no . . .
C86 C87 C88 O5A 89(3) no . . .
C86 C87 C88 C86 0.0(11) no . . .
C67 C69B C69A C67 0.0(3) no . . .
C31 C33B C33A C31 0.0(4) no . . .
C31 C33B C33A C32B -34.2(10) no . . .
C31 C33A C32B C31 0.0(3) no . . .
C31 C33A C32B C32A -28.1(10) no . . .
C33B C33A C32B C31 31.2(10) no . . .
C33B C33A C32B C32A 3.0(16) no . . .
C31 C32A C32B C31 0.0(3) no . . .
C31 C32A C32B C33A 22.3(8) no . . .
