#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:56:50 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571653.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_1571653
loop_
_publ_author_name
'Sun, Haoran'
'Jimbo, Atsuhiro'
'Li, Chifeng'
'Yonesato, Kentaro'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Self-assembled molecular hybrids comprising lacunary polyoxometalates and
 multidentate imidazole ligands.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9281
_journal_page_last               9286
_journal_paper_doi               10.1039/d4sc02384f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C120 H215 Cl4 Mo18 N32 O62 P2'
_chemical_formula_weight         5028.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                85.3618(8)
_cell_angle_beta                 74.6634(9)
_cell_angle_gamma                87.3652(8)
_cell_formula_units_Z            2
_cell_length_a                   18.2063(2)
_cell_length_b                   23.9584(2)
_cell_length_c                   27.3167(3)
_cell_measurement_reflns_used    51114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.0440
_cell_measurement_theta_min      0.6650
_cell_volume                     11449.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'RAPID AUTO (Rigaku OD)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'PILATUS3 X CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'SPring-8 BL01B1'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4142
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            264611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.390
_diffrn_reflns_theta_max         16.030
_diffrn_reflns_theta_min         0.676
_diffrn_source                   'SPring-8 BL01B1'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5018
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         5.046
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         56690
_refine_ls_number_restraints     525
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1110P)²+29.5297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42498
_reflns_number_total             56690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02384f2.cif
_cod_data_source_block           Compond_III
_cod_depositor_comments
'Adding full bibliography for 1571650--1571653.cif.'
_cod_database_code               1571653
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.49835(8) 0.75540(6) 0.29119(5) 0.0270(3) Uani 1 1 d . . . . .
P2 P 0.03945(8) 0.75963(6) 0.75476(5) 0.0252(3) Uani 1 1 d . . . . .
Mo1 Mo 0.48422(3) 0.90287(2) 0.27074(2) 0.02921(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34129(3) 0.82245(2) 0.25931(2) 0.03090(10) Uani 1 1 d . . . . .
Mo3 Mo 0.37772(3) 0.66844(2) 0.25191(2) 0.03086(10) Uani 1 1 d . . . . .
Mo4 Mo 0.49120(3) 0.61074(2) 0.32203(2) 0.03090(10) Uani 1 1 d . . . . .
Mo5 Mo 0.64968(3) 0.69569(2) 0.33670(2) 0.03308(11) Uani 1 1 d . . . . .
Mo6 Mo 0.61312(3) 0.83408(2) 0.34392(2) 0.03436(11) Uani 1 1 d . . . . .
Mo7 Mo 0.53982(3) 0.81509(2) 0.16283(2) 0.03231(10) Uani 1 1 d . . . . .
Mo8 Mo 0.57751(3) 0.67449(2) 0.18477(2) 0.03178(10) Uani 1 1 d . . . . .
Mo9 Mo 0.68787(3) 0.77199(2) 0.21316(2) 0.03166(10) Uani 1 1 d . . . . .
Mo11 Mo 0.01855(3) 0.90645(2) 0.74700(2) 0.03112(10) Uani 1 1 d . . . . .
Mo12 Mo -0.08357(3) 0.83007(2) 0.68880(2) 0.03044(10) Uani 1 1 d . . . . .
Mo13 Mo -0.09152(3) 0.67663(2) 0.72244(2) 0.02981(10) Uani 1 1 d . . . . .
Mo14 Mo 0.06522(3) 0.61361(2) 0.74750(2) 0.02953(10) Uani 1 1 d . . . . .
Mo15 Mo 0.17864(3) 0.69617(2) 0.80933(2) 0.03072(10) Uani 1 1 d . . . . .
Mo16 Mo 0.18677(3) 0.83536(2) 0.77882(2) 0.03564(11) Uani 1 1 d . . . . .
Mo17 Mo -0.12677(3) 0.82052(2) 0.83647(2) 0.03307(11) Uani 1 1 d . . . . .
Mo18 Mo -0.08993(3) 0.67965(2) 0.85434(2) 0.03053(10) Uani 1 1 d . . . . .
Mo19 Mo 0.02005(3) 0.77461(2) 0.88712(2) 0.03302(11) Uani 1 1 d . . . . .
O1 O 0.2780(2) 0.81961(18) 0.31885(17) 0.0366(9) Uani 1 1 d . . . . .
O2 O 0.4273(2) 0.61091(18) 0.38136(17) 0.0353(9) Uani 1 1 d . . . . .
O3 O 0.5518(3) 0.8324(2) 0.40353(18) 0.0437(11) Uani 1 1 d . . . . .
O4 O 0.4439(2) 0.80646(16) 0.29412(15) 0.0297(8) Uani 1 1 d . . . . .
O5 O 0.4526(2) 0.70144(16) 0.30358(15) 0.0287(8) Uani 1 1 d . . . . .
O6 O 0.5474(2) 0.75866(17) 0.32899(15) 0.0315(8) Uani 1 1 d . . . . .
O7 O 0.5517(2) 0.75469(16) 0.23593(15) 0.0307(8) Uani 1 1 d . . . . .
O8 O 0.3864(2) 0.89389(17) 0.26198(16) 0.0338(9) Uani 1 1 d . . . . .
O9 O 0.3462(2) 0.74320(17) 0.25183(16) 0.0329(9) Uani 1 1 d . . . . .
O10 O 0.4158(2) 0.60576(17) 0.28368(16) 0.0335(9) Uani 1 1 d . . . . .
O11 O 0.5750(2) 0.64355(17) 0.33908(16) 0.0340(9) Uani 1 1 d . . . . .
O12 O 0.6750(2) 0.76622(18) 0.35192(17) 0.0357(9) Uani 1 1 d . . . . .
O13 O 0.5529(2) 0.88102(18) 0.30844(17) 0.0353(9) Uani 1 1 d . . . . .
O14 O 0.5369(2) 0.87759(16) 0.21113(15) 0.0307(8) Uani 1 1 d . . . . .
O15 O 0.4395(2) 0.81488(17) 0.19080(15) 0.0337(9) Uani 1 1 d . . . . .
O16 O 0.4593(2) 0.67565(18) 0.19870(16) 0.0348(9) Uani 1 1 d . . . . .
O17 O 0.5624(2) 0.63351(17) 0.24293(16) 0.0331(9) Uani 1 1 d . . . . .
O18 O 0.6848(2) 0.70780(18) 0.26906(16) 0.0354(9) Uani 1 1 d . . . . .
O19 O 0.6703(2) 0.81736(17) 0.26318(16) 0.0347(9) Uani 1 1 d . . . . .
O20 O 0.5573(2) 0.74328(18) 0.14054(15) 0.0340(9) Uani 1 1 d . . . . .
O21 O 0.6696(3) 0.70250(18) 0.17844(16) 0.0387(10) Uani 1 1 d . . . . .
O22 O 0.6468(2) 0.81609(17) 0.16930(19) 0.0405(11) Uani 1 1 d . . . . .
O23 O 0.4937(3) 0.97287(18) 0.26067(18) 0.0407(10) Uani 1 1 d . . . . .
O24 O 0.2852(3) 0.84410(19) 0.22024(18) 0.0400(10) Uani 1 1 d . . . . .
O25 O 0.3110(2) 0.63862(19) 0.22895(17) 0.0365(9) Uani 1 1 d . . . . .
O26 O 0.5226(3) 0.54261(18) 0.31867(18) 0.0411(10) Uani 1 1 d . . . . .
O27 O 0.7198(3) 0.6548(2) 0.35254(18) 0.0419(10) Uani 1 1 d . . . . .
O28 O 0.6797(3) 0.8809(2) 0.3465(2) 0.0448(11) Uani 1 1 d . . . . .
O29 O 0.5498(3) 0.85419(19) 0.10717(17) 0.0411(10) Uani 1 1 d . . . . .
O30 O 0.5973(3) 0.62613(19) 0.14042(17) 0.0413(10) Uani 1 1 d . . . . .
O31 O 0.7839(2) 0.77537(19) 0.18683(17) 0.0406(10) Uani 1 1 d . . . . .
O101 O -0.0255(2) 0.82696(18) 0.62760(16) 0.0357(9) Uani 1 1 d . . . . .
O102 O 0.1223(2) 0.61330(18) 0.68590(16) 0.0353(9) Uani 1 1 d . . . . .
O103 O 0.2457(3) 0.8343(2) 0.71791(19) 0.0456(11) Uani 1 1 d . . . . .
O104 O 0.0216(2) 0.81073(16) 0.72289(16) 0.0309(8) Uani 1 1 d . . . . .
O105 O 0.0278(2) 0.70582(16) 0.73043(15) 0.0301(8) Uani 1 1 d . . . . .
O106 O 0.1217(2) 0.76085(16) 0.75954(15) 0.0307(8) Uani 1 1 d . . . . .
O107 O -0.0165(2) 0.75910(16) 0.80911(14) 0.0284(8) Uani 1 1 d . . . . .
O108 O -0.0477(3) 0.90030(17) 0.70519(16) 0.0357(9) Uani 1 1 d . . . . .
O109 O -0.1007(2) 0.75118(17) 0.70169(16) 0.0346(9) Uani 1 1 d . . . . .
O110 O -0.0319(2) 0.61122(17) 0.73058(16) 0.0334(9) Uani 1 1 d . . . . .
O111 O 0.1370(2) 0.64513(17) 0.77703(16) 0.0326(9) Uani 1 1 d . . . . .
O112 O 0.2237(2) 0.76593(19) 0.80800(17) 0.0380(10) Uani 1 1 d . . . . .
O113 O 0.1077(3) 0.88346(18) 0.76286(17) 0.0382(10) Uani 1 1 d . . . . .
O114 O -0.0464(2) 0.88163(17) 0.80571(16) 0.0356(9) Uani 1 1 d . . . . .
O115 O -0.1364(2) 0.82287(17) 0.77327(16) 0.0335(9) Uani 1 1 d . . . . .
O116 O -0.1284(2) 0.68350(18) 0.78946(16) 0.0341(9) Uani 1 1 d . . . . .
O117 O -0.0140(2) 0.63740(16) 0.82028(15) 0.0314(9) Uani 1 1 d . . . . .
O118 O 0.0977(2) 0.70977(17) 0.86098(15) 0.0324(9) Uani 1 1 d . . . . .
O119 O 0.0918(2) 0.81899(18) 0.84819(16) 0.0356(9) Uani 1 1 d . . . . .
O120 O -0.1593(2) 0.75046(18) 0.86174(16) 0.0346(9) Uani 1 1 d . . . . .
O121 O -0.0468(3) 0.70601(17) 0.89998(18) 0.0390(10) Uani 1 1 d . . . . .
O122 O -0.0653(3) 0.81797(17) 0.88943(16) 0.0373(10) Uani 1 1 d . . . . .
O123 O 0.0154(3) 0.97656(18) 0.75152(18) 0.0426(11) Uani 1 1 d . . . . .
O124 O -0.1676(3) 0.8549(2) 0.67914(19) 0.0445(11) Uani 1 1 d . . . . .
O125 O -0.1638(2) 0.64760(18) 0.70544(17) 0.0346(9) Uani 1 1 d . . . . .
O126 O 0.0684(3) 0.54549(17) 0.77103(17) 0.0379(10) Uani 1 1 d . . . . .
O127 O 0.2369(3) 0.6550(2) 0.83710(18) 0.0413(10) Uani 1 1 d . . . . .
O128 O 0.2301(3) 0.8793(2) 0.8073(2) 0.0504(12) Uani 1 1 d . . . . .
O129 O -0.2006(3) 0.86152(18) 0.86721(18) 0.0431(11) Uani 1 1 d . . . . .
O130 O -0.1552(2) 0.63399(17) 0.89062(17) 0.0360(9) Uani 1 1 d . . . . .
O131 O 0.0315(3) 0.7766(2) 0.94672(17) 0.0440(11) Uani 1 1 d . . . . .
C1A C 0.2579(3) 0.9035(2) 0.4597(2) 0.0295(11) Uani 1 1 d . . . . .
N1A N 0.2478(3) 0.9207(2) 0.50675(19) 0.0300(10) Uani 1 1 d . . . . .
C2A C 0.1810(3) 0.9053(2) 0.5374(2) 0.0307(12) Uani 1 1 d . . . . .
N2A N 0.1267(3) 0.8768(2) 0.5264(2) 0.0323(10) Uani 1 1 d . . . . .
C3A C 0.1455(3) 0.8625(2) 0.4785(2) 0.0308(12) Uani 1 1 d . . . . .
N3A N 0.2099(3) 0.8743(2) 0.44296(18) 0.0310(10) Uani 1 1 d . . . . .
C11A C 0.3455(3) 0.9016(3) 0.3749(2) 0.0323(12) Uani 1 1 d . . . . .
H11A H 0.313664 0.882289 0.359847 0.039 Uiso 1 1 calc R U . . .
N11A N 0.4136(3) 0.9181(2) 0.3519(2) 0.0357(11) Uani 1 1 d . . . . .
C12A C 0.4415(4) 0.9447(3) 0.3870(3) 0.0409(15) Uani 1 1 d . . . . .
H12A H 0.490475 0.960276 0.380358 0.049 Uiso 1 1 calc R U . . .
C13A C 0.3874(4) 0.9446(3) 0.4319(2) 0.0392(14) Uani 1 1 d . . . . .
H13A H 0.390539 0.960384 0.462073 0.047 Uiso 1 1 calc R U . . .
N12A N 0.3261(3) 0.9164(2) 0.42467(19) 0.0309(10) Uani 1 1 d . . . . .
C21A C 0.1005(4) 0.9070(2) 0.6246(2) 0.0339(12) Uani 1 1 d . . . . .
H21A H 0.056429 0.892007 0.618660 0.041 Uiso 1 1 calc R U . . .
N21A N 0.1070(3) 0.9197(2) 0.6696(2) 0.0337(11) Uani 1 1 d . . . . .
C22A C 0.1798(4) 0.9401(3) 0.6621(2) 0.0381(14) Uani 1 1 d . . . . .
H22A H 0.200101 0.952254 0.688012 0.046 Uiso 1 1 calc R U . . .
C23A C 0.2172(4) 0.9400(3) 0.6119(3) 0.0395(14) Uani 1 1 d . . . . .
H23A H 0.267534 0.951967 0.596003 0.047 Uiso 1 1 calc R U . . .
N22A N 0.1654(3) 0.9185(2) 0.58844(19) 0.0308(10) Uani 1 1 d . . . . .
C31A C 0.1038(4) 0.8087(3) 0.4172(3) 0.0401(14) Uani 1 1 d . . . . .
H31A H 0.145890 0.815445 0.388513 0.048 Uiso 1 1 calc R U . A 1
N31A N 0.0455(5) 0.7780(3) 0.4184(3) 0.0579(19) Uani 0.5 1 d . . P B 1
C32A C -0.0023(4) 0.7780(3) 0.4678(3) 0.0597(19) Uani 0.5 1 d . . P B 1
H32A H -0.048431 0.758258 0.479580 0.072 Uiso 0.5 1 calc R U P B 1
C32X C 0.0455(5) 0.7780(3) 0.4184(3) 0.0579(19) Uani 0.5 1 d . . P B 2
H32X H 0.037253 0.759351 0.390943 0.069 Uiso 0.5 1 calc R U P B 2
N31X N -0.0023(4) 0.7780(3) 0.4678(3) 0.0597(19) Uani 0.5 1 d . . P B 2
C33A C 0.0260(4) 0.8094(3) 0.4959(3) 0.0414(14) Uani 1 1 d . . . . .
H33A H 0.003972 0.816651 0.530512 0.050 Uiso 1 1 calc R U . B 1
N32A N 0.0945(3) 0.8298(2) 0.4648(2) 0.0332(10) Uani 1 1 d . . . . .
C1B C 0.2088(3) 0.7055(2) 0.4551(2) 0.0327(12) Uani 1 1 d . . . . .
N1B N 0.1428(3) 0.6892(2) 0.48611(19) 0.0335(11) Uani 1 1 d . . . . .
C2B C 0.1324(3) 0.7074(2) 0.5325(2) 0.0309(12) Uani 1 1 d . . . . .
N2B N 0.1785(3) 0.7388(2) 0.54906(19) 0.0307(10) Uani 1 1 d . . . . .
C3B C 0.2415(3) 0.7524(2) 0.5131(2) 0.0322(12) Uani 1 1 d . . . . .
N3B N 0.2611(3) 0.7370(2) 0.4647(2) 0.0329(11) Uani 1 1 d . . . . .
C11B C 0.2894(4) 0.6951(2) 0.3685(2) 0.0335(12) Uani 1 1 d . . . . .
H11B H 0.329849 0.717624 0.370689 0.040 Uiso 1 1 calc R U . . .
N11B N 0.2889(3) 0.6680(2) 0.3287(2) 0.0354(11) Uani 1 1 d . . . . .
C12B C 0.2194(4) 0.6420(3) 0.3412(3) 0.0490(17) Uani 1 1 d . . . . .
H12B H 0.202271 0.619603 0.319454 0.059 Uiso 1 1 calc R U . . .
C13B C 0.1793(4) 0.6528(3) 0.3889(3) 0.0500(18) Uani 1 1 d . . . . .
H13B H 0.130190 0.639846 0.406677 0.060 Uiso 1 1 calc R U . . .
N12B N 0.2245(3) 0.6866(2) 0.40595(19) 0.0339(11) Uani 1 1 d . . . . .
C21B C 0.0416(3) 0.7002(2) 0.6179(2) 0.0313(12) Uani 1 1 d . . . . .
H21B H 0.067883 0.722936 0.634379 0.038 Uiso 1 1 calc R U . . .
N21B N -0.0215(3) 0.6747(2) 0.64046(19) 0.0348(11) Uani 1 1 d . . . . .
C22B C -0.0414(4) 0.6480(3) 0.6032(3) 0.0484(18) Uani 1 1 d . . . . .
H22B H -0.085645 0.626415 0.608641 0.058 Uiso 1 1 calc R U . . .
C23B C 0.0100(4) 0.6567(3) 0.5583(3) 0.054(2) Uani 1 1 d . . . . .
H23B H 0.009442 0.643077 0.526749 0.065 Uiso 1 1 calc R U . . .
N22B N 0.0648(3) 0.6901(2) 0.56801(18) 0.0306(10) Uani 1 1 d . . . . .
C31B C 0.2874(5) 0.8020(3) 0.5757(4) 0.063(2) Uani 1 1 d . . . . .
H31B H 0.246110 0.795128 0.604958 0.075 Uiso 1 1 calc R U . C 1
N31B N 0.3503(5) 0.8305(3) 0.5747(4) 0.066(2) Uani 0.5 1 d . . P D 1
C32B C 0.3989(5) 0.8291(3) 0.5253(4) 0.073(3) Uani 0.5 1 d . . P D 1
H32B H 0.447569 0.845446 0.514291 0.087 Uiso 0.5 1 calc R U P D 1
C32Y C 0.3503(5) 0.8305(3) 0.5747(4) 0.066(2) Uani 0.5 1 d . . P D 2
H32Y H 0.359839 0.848172 0.602230 0.079 Uiso 0.5 1 calc R U P D 2
N31Y N 0.3989(5) 0.8291(3) 0.5253(4) 0.073(3) Uani 0.5 1 d . . P D 2
C33B C 0.3663(5) 0.8010(3) 0.4958(5) 0.068(3) Uani 1 1 d . . . . .
H33B H 0.388372 0.793957 0.461164 0.081 Uiso 1 1 calc R U . D 1
N32B N 0.2924(3) 0.7836(2) 0.5261(2) 0.0409(12) Uani 1 1 d . . . . .
C1C C 0.4278(3) 0.6750(2) 0.5262(2) 0.0324(12) Uani 1 1 d . . . . .
N1C N 0.4161(3) 0.6914(2) 0.57316(19) 0.0326(10) Uani 1 1 d . . . . .
C2C C 0.3498(3) 0.6756(2) 0.6039(2) 0.0308(12) Uani 1 1 d . . . . .
N2C N 0.2976(3) 0.6464(2) 0.59207(19) 0.0334(11) Uani 1 1 d . . . . .
C3C C 0.3177(3) 0.6321(2) 0.5439(2) 0.0318(12) Uani 1 1 d . . . . .
N3C N 0.3827(3) 0.6451(2) 0.50923(19) 0.0336(11) Uani 1 1 d . . . . .
C11C C 0.5178(3) 0.6776(3) 0.4420(2) 0.0340(12) Uani 1 1 d . . . . .
H11C H 0.488386 0.657755 0.425559 0.041 Uiso 1 1 calc R U . . .
N11C N 0.5857(3) 0.6977(2) 0.4205(2) 0.0385(12) Uani 1 1 d . . . . .
C12C C 0.6090(4) 0.7235(3) 0.4565(3) 0.0424(15) Uani 1 1 d . . . . .
H12C H 0.656298 0.741346 0.450973 0.051 Uiso 1 1 calc R U . . .
C13C C 0.5545(4) 0.7197(3) 0.5012(3) 0.0418(15) Uani 1 1 d . . . . .
H13C H 0.555901 0.734269 0.532252 0.050 Uiso 1 1 calc R U . . .
N12C N 0.4963(3) 0.6901(2) 0.49210(19) 0.0340(11) Uani 1 1 d . . . . .
C21C C 0.2676(3) 0.6786(3) 0.6906(2) 0.0335(12) Uani 1 1 d . . . . .
H21C H 0.224846 0.661092 0.685218 0.040 Uiso 1 1 calc R U . . .
N21C N 0.2715(3) 0.6961(2) 0.7337(2) 0.0362(11) Uani 1 1 d . . . . .
C22C C 0.3427(4) 0.7196(4) 0.7253(3) 0.0477(17) Uani 1 1 d . . . . .
H22C H 0.360545 0.736064 0.750310 0.057 Uiso 1 1 calc R U . . .
C23C C 0.3825(4) 0.7157(3) 0.6766(3) 0.0439(16) Uani 1 1 d . . . . .
H23C H 0.432522 0.728239 0.660770 0.053 Uiso 1 1 calc R U . . .
N22C N 0.3341(3) 0.6891(2) 0.6543(2) 0.0334(10) Uani 1 1 d . . . . .
C31C C 0.2776(4) 0.5804(3) 0.4808(2) 0.0375(13) Uani 1 1 d . . . . .
H31C H 0.320099 0.586238 0.452152 0.045 Uiso 1 1 calc R U . E 1
N31C N 0.2156(4) 0.5506(3) 0.4836(3) 0.0504(16) Uani 0.5 1 d . . P F 1
C32C C 0.1653(3) 0.5513(2) 0.5322(2) 0.0391(13) Uani 0.5 1 d . . P F 1
H32C H 0.117778 0.533292 0.543849 0.047 Uiso 0.5 1 calc R U P F 1
C32Z C 0.2156(4) 0.5506(3) 0.4836(3) 0.0504(16) Uani 0.5 1 d . . P F 2
H32Z H 0.207123 0.531780 0.456341 0.061 Uiso 0.5 1 calc R U P F 2
N31Z N 0.1653(3) 0.5513(2) 0.5322(2) 0.0391(13) Uani 0.5 1 d . . P F 2
C33C C 0.1967(4) 0.5813(3) 0.5581(3) 0.0375(13) Uani 1 1 d . . . . .
H33C H 0.175171 0.588957 0.592584 0.045 Uiso 1 1 calc R U . F 1
N32C N 0.2668(3) 0.6009(2) 0.5281(2) 0.0343(11) Uani 1 1 d . . . . .
N1 N 0.2711(4) 0.4858(2) 0.7929(2) 0.0477(15) Uani 1 1 d . . . . .
C111 C 0.2495(4) 0.4246(3) 0.8028(3) 0.0492(18) Uani 1 1 d . . . . .
H11D H 0.280356 0.403621 0.774293 0.059 Uiso 1 1 calc R U . . .
H11E H 0.263229 0.409339 0.834128 0.059 Uiso 1 1 calc R U . . .
C112 C 0.1659(4) 0.4138(3) 0.8089(4) 0.059(2) Uani 1 1 d . . . . .
H11F H 0.134993 0.429429 0.840533 0.071 Uiso 1 1 calc R U . . .
H11G H 0.149710 0.433133 0.779908 0.071 Uiso 1 1 calc R U . . .
C113 C 0.1521(4) 0.3529(3) 0.8110(4) 0.055(2) Uani 1 1 d . . . . .
H11H H 0.170391 0.333670 0.839153 0.066 Uiso 1 1 calc R U . . .
H11I H 0.182258 0.337791 0.778860 0.066 Uiso 1 1 calc R U . . .
C114 C 0.0695(5) 0.3397(4) 0.8186(4) 0.068(2) Uani 1 1 d . . . . .
H11J H 0.064257 0.299074 0.819658 0.101 Uiso 1 1 calc R U . . .
H11K H 0.039343 0.353675 0.850780 0.101 Uiso 1 1 calc R U . . .
H11L H 0.051221 0.357799 0.790433 0.101 Uiso 1 1 calc R U . . .
C121 C 0.2545(5) 0.5103(3) 0.7443(3) 0.0565(19) Uani 1 1 d . U . . .
H12D H 0.274821 0.548608 0.736876 0.068 Uiso 1 1 calc R U . . .
H12E H 0.198603 0.513686 0.749759 0.068 Uiso 1 1 calc R U . . .
C122 C 0.2876(5) 0.4770(3) 0.6980(3) 0.0565(19) Uani 1 1 d . U . . .
H12F H 0.339735 0.463376 0.698116 0.068 Uiso 1 1 calc R U . . .
H12G H 0.256002 0.443905 0.699889 0.068 Uiso 1 1 calc R U . . .
C123 C 0.2901(7) 0.5125(5) 0.6490(4) 0.088(3) Uani 1 1 d . U . . .
H12H H 0.238560 0.528423 0.650290 0.106 Uiso 1 1 calc R U . . .
H12I H 0.324554 0.544121 0.646233 0.106 Uiso 1 1 calc R U . . .
C124 C 0.3173(8) 0.4798(5) 0.6026(5) 0.096(3) Uani 1 1 d . U . . .
H12J H 0.317955 0.504421 0.572072 0.144 Uiso 1 1 calc R U . . .
H12K H 0.368806 0.464592 0.600714 0.144 Uiso 1 1 calc R U . . .
H12L H 0.282803 0.448893 0.604771 0.144 Uiso 1 1 calc R U . . .
C131 C 0.3557(4) 0.4876(3) 0.7893(3) 0.0530(18) Uani 1 1 d . U . . .
H13D H 0.364779 0.467579 0.820387 0.064 Uiso 1 1 calc R U . . .
H13E H 0.383537 0.466466 0.760051 0.064 Uiso 1 1 calc R U . . .
C132 C 0.3898(6) 0.5446(4) 0.7833(5) 0.083(3) Uani 1 1 d . U . . .
H13F H 0.364368 0.565580 0.813185 0.100 Uiso 1 1 calc R U . . .
H13G H 0.380322 0.565471 0.752697 0.100 Uiso 1 1 calc R U . . .
C133 C 0.4745(7) 0.5413(5) 0.7783(6) 0.097(3) Uani 1 1 d . U . . .
H13H H 0.500536 0.515427 0.752220 0.117 Uiso 1 1 calc R U . . .
H13I H 0.485224 0.528483 0.811109 0.117 Uiso 1 1 calc R U . . .
C134 C 0.5001(10) 0.6028(7) 0.7616(7) 0.142(5) Uani 1 1 d . U . . .
H13J H 0.555069 0.604854 0.757344 0.213 Uiso 1 1 calc R U . . .
H13K H 0.488200 0.614618 0.729314 0.213 Uiso 1 1 calc R U . . .
H13L H 0.473001 0.627578 0.787767 0.213 Uiso 1 1 calc R U . . .
C141 C 0.2241(6) 0.5202(3) 0.8360(4) 0.072(3) Uani 1 1 d . U . . .
H14A H 0.237025 0.560136 0.827641 0.087 Uiso 1 1 calc R U . . .
H14B H 0.169353 0.516942 0.837908 0.087 Uiso 1 1 calc R U . . .
C142 C 0.2368(7) 0.5021(4) 0.8882(4) 0.091(3) Uani 1 1 d . U . . .
H14C H 0.217774 0.463790 0.899023 0.109 Uiso 1 1 calc R U . . .
H14D H 0.292046 0.501328 0.885918 0.109 Uiso 1 1 calc R U . . .
C143 C 0.1957(8) 0.5421(5) 0.9273(5) 0.097(3) Uani 1 1 d . U . . .
H14E H 0.140056 0.540168 0.932036 0.117 Uiso 1 1 calc R U . . .
H14F H 0.211160 0.580929 0.914971 0.117 Uiso 1 1 calc R U . . .
C144 C 0.2148(9) 0.5270(6) 0.9782(5) 0.114(4) Uani 1 1 d . U . . .
H14G H 0.187930 0.553214 1.003085 0.171 Uiso 1 1 calc R U . . .
H14H H 0.198894 0.488792 0.990518 0.171 Uiso 1 1 calc R U . . .
H14I H 0.269872 0.529480 0.973483 0.171 Uiso 1 1 calc R U . . .
N2 N -0.1653(5) 0.4788(3) 0.7979(3) 0.0615(19) Uani 1 1 d . . . . .
C211 C -0.1242(5) 0.5118(3) 0.8285(3) 0.0500(17) Uani 1 1 d . . . . .
H21D H -0.088410 0.537409 0.804322 0.060 Uiso 1 1 calc R U . . .
H21E H -0.162688 0.535338 0.851097 0.060 Uiso 1 1 calc R U . . .
C212 C -0.0809(6) 0.4777(3) 0.8603(4) 0.061(2) Uani 1 1 d . . . . .
H21F H -0.037290 0.458189 0.837752 0.073 Uiso 1 1 calc R U . . .
H21G H -0.114427 0.448835 0.881873 0.073 Uiso 1 1 calc R U . . .
C213 C -0.0518(6) 0.5137(3) 0.8937(3) 0.058(2) Uani 1 1 d . . . . .
H21H H -0.017818 0.542066 0.871852 0.070 Uiso 1 1 calc R U . . .
H21I H -0.095560 0.533760 0.915477 0.070 Uiso 1 1 calc R U . . .
C214 C -0.0092(6) 0.4806(4) 0.9270(4) 0.074(3) Uani 1 1 d . . . . .
H21J H 0.008245 0.506002 0.947726 0.111 Uiso 1 1 calc R U . . .
H21K H -0.042867 0.452966 0.949301 0.111 Uiso 1 1 calc R U . . .
H21L H 0.034916 0.461276 0.905653 0.111 Uiso 1 1 calc R U . . .
C221 C -0.2037(6) 0.5212(3) 0.7678(4) 0.070(2) Uani 1 1 d . U . . .
H22D H -0.241846 0.543099 0.792140 0.084 Uiso 1 1 calc R U . . .
H22E H -0.164767 0.547561 0.747719 0.084 Uiso 1 1 calc R U . . .
C222 C -0.2426(7) 0.4980(4) 0.7321(4) 0.078(2) Uani 1 1 d . U . . .
H22F H -0.278203 0.468786 0.750932 0.094 Uiso 1 1 calc R U . . .
H22G H -0.204045 0.480121 0.704772 0.094 Uiso 1 1 calc R U . . .
C223 C -0.2862(7) 0.5431(4) 0.7086(5) 0.085(3) Uani 1 1 d . U . . .
H22H H -0.325663 0.560195 0.735980 0.102 Uiso 1 1 calc R U . . .
H22I H -0.250787 0.572858 0.690765 0.102 Uiso 1 1 calc R U . . .
C224 C -0.3235(7) 0.5205(5) 0.6716(5) 0.090(3) Uani 1 1 d . U . . .
H22J H -0.351073 0.550968 0.657334 0.136 Uiso 1 1 calc R U . . .
H22K H -0.284530 0.504230 0.644141 0.136 Uiso 1 1 calc R U . . .
H22L H -0.359382 0.491571 0.689342 0.136 Uiso 1 1 calc R U . . .
C231 C -0.1073(7) 0.4417(4) 0.7621(4) 0.074(2) Uani 1 1 d . U . . .
H23D H -0.084137 0.414499 0.783304 0.089 Uiso 1 1 calc R U . . .
H23E H -0.135323 0.420071 0.743864 0.089 Uiso 1 1 calc R U . . .
C232 C -0.0444(7) 0.4710(5) 0.7236(4) 0.085(3) Uani 1 1 d . U . . .
H23F H -0.018497 0.495332 0.741072 0.102 Uiso 1 1 calc R U . . .
H23G H -0.066448 0.495356 0.699732 0.102 Uiso 1 1 calc R U . . .
C233 C 0.0139(9) 0.4310(6) 0.6935(5) 0.109(3) Uani 1 1 d . U . . .
H23H H -0.009651 0.411022 0.671376 0.131 Uiso 1 1 calc R U . . .
H23I H 0.030396 0.402837 0.717198 0.131 Uiso 1 1 calc R U . . .
C234 C 0.0833(10) 0.4623(7) 0.6606(6) 0.130(4) Uani 1 1 d . U . . .
H23J H 0.120053 0.435563 0.641582 0.194 Uiso 1 1 calc R U . . .
H23K H 0.067096 0.489818 0.636747 0.194 Uiso 1 1 calc R U . . .
H23L H 0.107098 0.481642 0.682519 0.194 Uiso 1 1 calc R U . . .
C241 C -0.2230(6) 0.4386(5) 0.8334(4) 0.093(3) Uani 1 1 d D U . . .
H24A H -0.249123 0.418904 0.812551 0.112 Uiso 1 1 calc R U . . .
H24B H -0.194911 0.410070 0.850128 0.112 Uiso 1 1 calc R U . . .
C242 C -0.2832(7) 0.4676(5) 0.8745(5) 0.126(4) Uani 1 1 d D U . . .
H24C H -0.307666 0.499073 0.858392 0.152 Uiso 1 1 calc R U . . .
H24D H -0.258310 0.483072 0.898363 0.152 Uiso 1 1 calc R U . . .
C243 C -0.3451(7) 0.4260(7) 0.9045(6) 0.158(5) Uani 1 1 d D U . . .
H24E H -0.325317 0.386990 0.900059 0.190 Uiso 1 1 calc R U . . .
H24F H -0.357993 0.432182 0.941211 0.190 Uiso 1 1 calc R U . . .
C244 C -0.4166(8) 0.4349(10) 0.8847(9) 0.190(6) Uani 1 1 d D U . . .
H24G H -0.455654 0.408699 0.903621 0.286 Uiso 1 1 calc R U . . .
H24H H -0.436259 0.473442 0.889497 0.286 Uiso 1 1 calc R U . . .
H24I H -0.403663 0.428362 0.848446 0.286 Uiso 1 1 calc R U . . .
N3 N 1.2564(4) 1.0075(3) 0.2164(3) 0.0549(17) Uani 1 1 d . . . . .
C311 C 1.2276(5) 0.9703(3) 0.2638(3) 0.060(2) Uani 1 1 d D . . . .
H31D H 1.263820 0.970870 0.285094 0.072 Uiso 0.5 1 calc R U P G 1
H31E H 1.226914 0.931454 0.254072 0.072 Uiso 0.5 1 calc R U P G 1
H31F H 1.270674 0.959502 0.278621 0.072 Uiso 0.5 1 calc R U P H 2
H31G H 1.208748 0.935659 0.254376 0.072 Uiso 0.5 1 calc R U P H 2
C312 C 1.1473(8) 0.9862(8) 0.2962(7) 0.057(6) Uani 0.5 1 d D U P I 1
H31H H 1.146600 1.025200 0.305909 0.069 Uiso 0.5 1 calc R U P I 1
H31I H 1.109705 0.983911 0.276101 0.069 Uiso 0.5 1 calc R U P I 1
C313 C 1.1261(9) 0.9460(9) 0.3442(7) 0.070(5) Uani 0.5 1 d D U P I 1
H31J H 1.143098 0.907449 0.335305 0.084 Uiso 0.5 1 calc R U P I 1
H31K H 1.152498 0.956833 0.369236 0.084 Uiso 0.5 1 calc R U P I 1
C314 C 1.0399(9) 0.9476(11) 0.3679(9) 0.099(6) Uani 0.5 1 d D U P I 1
H31L H 1.027560 0.921720 0.398431 0.149 Uiso 0.5 1 calc R U P I 1
H31M H 1.023220 0.985678 0.377162 0.149 Uiso 0.5 1 calc R U P I 1
H31N H 1.013832 0.936363 0.343278 0.149 Uiso 0.5 1 calc R U P I 1
C315 C 1.1631(10) 0.9967(8) 0.3049(5) 0.051(5) Uani 0.5 1 d D U P I 2
H31O H 1.176874 1.035230 0.308928 0.061 Uiso 0.5 1 calc R U P I 2
H31P H 1.115733 0.999100 0.293524 0.061 Uiso 0.5 1 calc R U P I 2
C316 C 1.1484(11) 0.9630(8) 0.3565(5) 0.062(5) Uani 0.5 1 d D U P I 2
H31Q H 1.195584 0.960863 0.368161 0.074 Uiso 0.5 1 calc R U P I 2
H31R H 1.134929 0.924355 0.352557 0.074 Uiso 0.5 1 calc R U P I 2
C317 C 1.0839(11) 0.9896(9) 0.3966(6) 0.084(5) Uani 0.5 1 d D U P I 2
H31S H 1.075999 0.967063 0.429053 0.126 Uiso 0.5 1 calc R U P I 2
H31T H 1.097496 1.027658 0.401020 0.126 Uiso 0.5 1 calc R U P I 2
H31U H 1.036880 0.991173 0.385425 0.126 Uiso 0.5 1 calc R U P I 2
C321 C 1.1982(7) 1.0184(4) 0.1873(4) 0.077(3) Uani 1 1 d . U . . .
H32D H 1.220585 1.042748 0.156444 0.092 Uiso 1 1 calc R U . . .
H32E H 1.154777 1.039411 0.208392 0.092 Uiso 1 1 calc R U . . .
C322 C 1.1675(8) 0.9666(5) 0.1711(4) 0.099(3) Uani 1 1 d D U . . .
H32F H 1.210629 0.942814 0.153230 0.118 Uiso 1 1 calc R U . . .
H32G H 1.138231 0.944472 0.201599 0.118 Uiso 1 1 calc R U . . .
C323 C 1.1167(8) 0.9830(6) 0.1362(4) 0.111(3) Uani 1 1 d D U . . .
H32H H 1.077648 1.010787 0.152332 0.133 Uiso 1 1 calc R U . . .
H32I H 1.089981 0.949539 0.131546 0.133 Uiso 1 1 calc R U . . .
C324 C 1.1620(9) 1.0080(7) 0.0840(4) 0.127(4) Uani 1 1 d D U . . .
H32J H 1.127195 1.018047 0.062616 0.190 Uiso 1 1 calc R U . . .
H32K H 1.187717 1.041552 0.088435 0.190 Uiso 1 1 calc R U . . .
H32L H 1.200045 0.980328 0.067658 0.190 Uiso 1 1 calc R U . . .
C333 C 1.4259(9) 0.9644(6) 0.1039(4) 0.134(4) Uani 1 1 d D U . . .
H33D H 1.467256 0.960635 0.121364 0.161 Uiso 1 1 calc R U . . .
H33E H 1.404610 0.926861 0.105171 0.161 Uiso 1 1 calc R U . . .
C334 C 1.4591(11) 0.9853(8) 0.0483(5) 0.169(5) Uani 1 1 d D U . . .
H33F H 1.498715 0.958741 0.031756 0.254 Uiso 1 1 calc R U . . .
H33G H 1.418511 0.988316 0.030593 0.254 Uiso 1 1 calc R U . . .
H33H H 1.481160 1.022091 0.046785 0.254 Uiso 1 1 calc R U . . .
C331 C 1.3250(6) 0.9776(4) 0.1859(3) 0.076(3) Uani 1 1 d D U . . .
H33I H 1.310173 0.939169 0.182241 0.091 Uiso 1 1 calc R U . . .
H33J H 1.363623 0.974023 0.205616 0.091 Uiso 1 1 calc R U . . .
C332 C 1.3631(7) 1.0040(5) 0.1324(4) 0.094(3) Uani 1 1 d D U . . .
H33K H 1.324351 1.011510 0.112970 0.113 Uiso 1 1 calc R U . . .
H33L H 1.385361 1.040116 0.135278 0.113 Uiso 1 1 calc R U . . .
C341 C 1.2754(5) 1.0644(4) 0.2283(4) 0.070(2) Uani 1 1 d D U . . .
H34A H 1.227597 1.084474 0.244739 0.085 Uiso 1 1 calc R U . . .
H34B H 1.299386 1.086074 0.196028 0.085 Uiso 1 1 calc R U . . .
C342 C 1.3289(7) 1.0624(5) 0.2630(5) 0.106(3) Uani 1 1 d D U . . .
H34C H 1.372912 1.037074 0.249835 0.127 Uiso 1 1 calc R U . . .
H34D H 1.301689 1.047232 0.297529 0.127 Uiso 1 1 calc R U . . .
C343 C 1.3578(9) 1.1218(5) 0.2662(6) 0.134(4) Uani 1 1 d D U . . .
H34E H 1.314973 1.149530 0.271242 0.160 Uiso 1 1 calc R U . . .
H34F H 1.396340 1.133208 0.234367 0.160 Uiso 1 1 calc R U . . .
C344 C 1.3940(11) 1.1185(8) 0.3126(6) 0.162(5) Uani 1 1 d D U . . .
H34G H 1.412905 1.155314 0.315741 0.243 Uiso 1 1 calc R U . . .
H34H H 1.355287 1.107189 0.343838 0.243 Uiso 1 1 calc R U . . .
H34I H 1.436306 1.090937 0.307121 0.243 Uiso 1 1 calc R U . . .
N4 N 0.7382(4) 0.7487(3) 0.0143(2) 0.0602(18) Uani 1 1 d . . . . .
C411 C 0.7200(5) 0.7784(5) -0.0312(4) 0.082(3) Uani 1 1 d D U . . .
H41A H 0.728380 0.752297 -0.058589 0.098 Uiso 1 1 calc R U . . .
H41B H 0.755010 0.809901 -0.043684 0.098 Uiso 1 1 calc R U . . .
C412 C 0.6370(5) 0.8012(5) -0.0195(4) 0.095(3) Uani 1 1 d D U . . .
H41C H 0.602033 0.769658 -0.015213 0.114 Uiso 1 1 calc R U . . .
H41D H 0.624689 0.819873 0.012855 0.114 Uiso 1 1 calc R U . . .
C413 C 0.6253(6) 0.8427(7) -0.0621(6) 0.127(4) Uani 1 1 d D U . . .
H41E H 0.649430 0.827213 -0.095305 0.152 Uiso 1 1 calc R U . . .
H41F H 0.650753 0.878005 -0.060923 0.152 Uiso 1 1 calc R U . . .
C414 C 0.5404(6) 0.8553(7) -0.0580(6) 0.133(4) Uani 1 1 d D U . . .
H41G H 0.535335 0.882080 -0.086089 0.200 Uiso 1 1 calc R U . . .
H41H H 0.515257 0.820528 -0.059887 0.200 Uiso 1 1 calc R U . . .
H41I H 0.516580 0.871301 -0.025519 0.200 Uiso 1 1 calc R U . . .
C421 C 0.6813(7) 0.7015(5) 0.0375(4) 0.079(3) Uani 1 1 d . U . . .
H42A H 0.697147 0.681213 0.066144 0.094 Uiso 1 1 calc R U . . .
H42B H 0.630252 0.718720 0.051363 0.094 Uiso 1 1 calc R U . . .
C422 C 0.6752(8) 0.6597(5) -0.0002(4) 0.094(3) Uani 1 1 d . U . . .
H42C H 0.664450 0.680338 -0.030502 0.113 Uiso 1 1 calc R U . . .
H42D H 0.724966 0.639674 -0.011469 0.113 Uiso 1 1 calc R U . . .
C423 C 0.6167(10) 0.6189(6) 0.0203(5) 0.120(4) Uani 1 1 d D U . . .
H42E H 0.566701 0.638908 0.028854 0.145 Uiso 1 1 calc R U . . .
H42F H 0.624999 0.600962 0.052468 0.145 Uiso 1 1 calc R U . . .
C424 C 0.6130(10) 0.5727(6) -0.0146(5) 0.126(4) Uani 1 1 d D U . . .
H42G H 0.571833 0.547350 0.002647 0.190 Uiso 1 1 calc R U . . .
H42H H 0.603114 0.589654 -0.046145 0.190 Uiso 1 1 calc R U . . .
H42I H 0.661564 0.551609 -0.022469 0.190 Uiso 1 1 calc R U . . .
C431 C 0.7332(6) 0.7871(4) 0.0562(5) 0.090(3) Uani 1 1 d D U . . .
H43A H 0.744728 0.765429 0.085761 0.108 Uiso 1 1 calc R U . . .
H43B H 0.680629 0.802811 0.067178 0.108 Uiso 1 1 calc R U . . .
C432 C 0.7889(8) 0.8351(5) 0.0385(5) 0.113(3) Uani 1 1 d D U . . .
H43C H 0.841652 0.819790 0.033209 0.135 Uiso 1 1 calc R U . . .
H43D H 0.783406 0.852474 0.005519 0.135 Uiso 1 1 calc R U . . .
C433 C 0.7754(9) 0.8798(6) 0.0769(6) 0.141(4) Uani 1 1 d D U . . .
H43E H 0.777502 0.862200 0.110626 0.170 Uiso 1 1 calc R U . . .
H43F H 0.724165 0.897316 0.080404 0.170 Uiso 1 1 calc R U . . .
C434 C 0.8363(11) 0.9252(6) 0.0596(7) 0.169(6) Uani 1 1 d D U . . .
H43G H 0.826800 0.953497 0.084615 0.254 Uiso 1 1 calc R U . . .
H43H H 0.886949 0.907870 0.056624 0.254 Uiso 1 1 calc R U . . .
H43I H 0.833695 0.942932 0.026449 0.254 Uiso 1 1 calc R U . . .
C441 C 0.8183(5) 0.7234(5) -0.0020(3) 0.069(3) Uani 1 1 d . . . . .
H44A H 0.852977 0.752869 -0.021325 0.083 Uiso 1 1 calc R U . . .
H44B H 0.818438 0.693833 -0.025357 0.083 Uiso 1 1 calc R U . . .
C442 C 0.8496(8) 0.6982(6) 0.0416(4) 0.091(4) Uani 1 1 d . . . . .
H44C H 0.855915 0.728796 0.062287 0.109 Uiso 1 1 calc R U . . .
H44D H 0.811313 0.672622 0.063633 0.109 Uiso 1 1 calc R U . . .
C443 C 0.9243(7) 0.6663(5) 0.0260(5) 0.090(3) Uani 1 1 d . . . . .
H44E H 0.962142 0.691138 0.002653 0.108 Uiso 1 1 calc R U . . .
H44F H 0.942728 0.656155 0.056660 0.108 Uiso 1 1 calc R U . . .
C444 C 0.9198(9) 0.6143(6) 0.0005(6) 0.115(5) Uani 1 1 d . U . . .
H44G H 0.970199 0.595705 -0.008569 0.173 Uiso 1 1 calc R U . . .
H44H H 0.883447 0.588940 0.023667 0.173 Uiso 1 1 calc R U . . .
H44I H 0.902883 0.623962 -0.030401 0.173 Uiso 1 1 calc R U . . .
N5 N 0.8828(5) 0.8689(3) 0.2602(3) 0.0683(19) Uani 1 1 d . U . . .
C511 C 0.9083(6) 0.9012(5) 0.2968(4) 0.087(3) Uani 1 1 d D . . . .
H51A H 0.922557 0.938876 0.280190 0.105 Uiso 1 1 calc R U . . .
H51B H 0.955165 0.882523 0.302723 0.105 Uiso 1 1 calc R U . . .
C512 C 0.8508(6) 0.9091(6) 0.3502(4) 0.101(4) Uani 1 1 d D . . . .
H51C H 0.808633 0.935059 0.345979 0.121 Uiso 1 1 calc R U . . .
H51D H 0.828691 0.872562 0.365099 0.121 Uiso 1 1 calc R U . . .
C513 C 0.8917(7) 0.9324(6) 0.3854(4) 0.105(4) Uani 1 1 d D U . . .
H51E H 0.940329 0.910858 0.382156 0.125 Uiso 1 1 calc R U . . .
H51F H 0.904890 0.971485 0.372675 0.125 Uiso 1 1 calc R U . . .
C514 C 0.8521(13) 0.9327(11) 0.4413(5) 0.223(12) Uani 1 1 d D U . . .
H51G H 0.885415 0.948851 0.459032 0.335 Uiso 1 1 calc R U . . .
H51H H 0.804736 0.955137 0.445838 0.335 Uiso 1 1 calc R U . . .
H51I H 0.840359 0.894194 0.455369 0.335 Uiso 1 1 calc R U . . .
C521 C 0.9536(6) 0.8682(5) 0.2134(4) 0.083(3) Uani 1 1 d . U . . .
H52A H 0.996079 0.847597 0.223784 0.099 Uiso 1 1 calc R U . . .
H52B H 0.969662 0.907222 0.202608 0.099 Uiso 1 1 calc R U . . .
C522 C 0.9385(7) 0.8402(6) 0.1665(5) 0.096(3) Uani 1 1 d . U . . .
H52C H 0.920919 0.801571 0.177201 0.116 Uiso 1 1 calc R U . . .
H52D H 0.897994 0.861765 0.154682 0.116 Uiso 1 1 calc R U . . .
C523 C 1.0091(8) 0.8389(6) 0.1243(5) 0.109(3) Uani 1 1 d . U . . .
H52E H 1.050512 0.819721 0.136938 0.131 Uiso 1 1 calc R U . . .
H52F H 1.024724 0.877780 0.112283 0.131 Uiso 1 1 calc R U . . .
C524 C 0.9977(9) 0.8089(7) 0.0802(6) 0.122(4) Uani 1 1 d . U . . .
H52G H 1.045243 0.808786 0.053014 0.183 Uiso 1 1 calc R U . . .
H52H H 0.983107 0.770208 0.091820 0.183 Uiso 1 1 calc R U . . .
H52I H 0.957338 0.828227 0.067182 0.183 Uiso 1 1 calc R U . . .
C531 C 0.8580(6) 0.8119(4) 0.2809(4) 0.077(2) Uani 1 1 d D U . . .
H53A H 0.843528 0.792821 0.254179 0.092 Uiso 1 1 calc R U . . .
H53B H 0.811852 0.815228 0.309542 0.092 Uiso 1 1 calc R U . . .
C532 C 0.9175(5) 0.7750(5) 0.2998(5) 0.097(3) Uani 1 1 d D U . . .
H53C H 0.939595 0.796277 0.321851 0.116 Uiso 1 1 calc R U . . .
H53D H 0.959272 0.764432 0.270391 0.116 Uiso 1 1 calc R U . . .
C533 C 0.8808(7) 0.7213(4) 0.3302(5) 0.114(4) Uani 1 1 d D U . . .
H53E H 0.920860 0.692672 0.332866 0.137 Uiso 1 1 calc R U . . .
H53F H 0.846204 0.705597 0.312643 0.137 Uiso 1 1 calc R U . . .
C534 C 0.8355(10) 0.7373(7) 0.3843(5) 0.156(5) Uani 1 1 d D U . . .
H53G H 0.811730 0.703852 0.404156 0.235 Uiso 1 1 calc R U . . .
H53H H 0.870236 0.752583 0.401401 0.235 Uiso 1 1 calc R U . . .
H53I H 0.795846 0.765462 0.381249 0.235 Uiso 1 1 calc R U . . .
C541 C 0.8191(6) 0.8958(4) 0.2435(5) 0.081(3) Uani 1 1 d D U . . .
H54A H 0.775353 0.898631 0.273804 0.097 Uiso 1 1 calc R U . . .
H54B H 0.804207 0.870663 0.220873 0.097 Uiso 1 1 calc R U . . .
C542 C 0.8308(6) 0.9539(5) 0.2155(5) 0.104(3) Uani 1 1 d D U . . .
H54C H 0.854743 0.950437 0.178849 0.125 Uiso 1 1 calc R U . . .
H54D H 0.865032 0.975458 0.229326 0.125 Uiso 1 1 calc R U . . .
C543 C 0.7526(8) 0.9848(5) 0.2228(7) 0.142(4) Uani 1 1 d D U . . .
H54E H 0.727865 0.985863 0.259681 0.171 Uiso 1 1 calc R U . . .
H54F H 0.760480 1.023923 0.208232 0.171 Uiso 1 1 calc R U . . .
C544 C 0.7001(8) 0.9571(8) 0.1979(8) 0.166(5) Uani 1 1 d D U . . .
H54G H 0.651444 0.978069 0.203532 0.249 Uiso 1 1 calc R U . . .
H54H H 0.723722 0.956605 0.161226 0.249 Uiso 1 1 calc R U . . .
H54I H 0.691102 0.918539 0.212682 0.249 Uiso 1 1 calc R U . . .
C1K C 1.1724(5) 0.7408(4) 0.2309(4) 0.072(3) Uani 1 1 d D . . . .
H1K1 H 1.207485 0.708567 0.233580 0.086 Uiso 1 1 calc R U . . .
H1K2 H 1.202163 0.770697 0.208156 0.086 Uiso 1 1 calc R U . . .
C2K C 1.1395(6) 0.7620(5) 0.2830(4) 0.079(3) Uani 1 1 d D . . . .
H2K1 H 1.179546 0.760157 0.301627 0.095 Uiso 1 1 calc R U . . .
H2K2 H 1.097827 0.737507 0.302454 0.095 Uiso 1 1 calc R U . . .
Cl1K Cl 1.10102(17) 0.71989(13) 0.20411(15) 0.0937(9) Uani 1 1 d . . . . .
Cl2K Cl 1.10389(17) 0.83171(14) 0.27952(14) 0.0973(9) Uani 1 1 d . . . . .
C3L C 1.1688(14) 1.0954(9) 0.4389(10) 0.094(4) Uani 0.5 1 d D U P J 1
H3L1 H 1.161561 1.108152 0.473419 0.112 Uiso 0.5 1 calc R U P J 1
H3L2 H 1.175438 1.128766 0.414430 0.112 Uiso 0.5 1 calc R U P J 1
C4L C 1.0982(14) 1.0635(8) 0.4366(9) 0.114(5) Uani 0.5 1 d D U P J 1
H4L1 H 1.107576 1.049676 0.402262 0.137 Uiso 0.5 1 calc R U P J 1
H4L2 H 1.054338 1.090379 0.440991 0.137 Uiso 0.5 1 calc R U P J 1
Cl3L Cl 1.2509(4) 1.0511(2) 0.4237(2) 0.0825(15) Uani 0.5 1 d . U P J 1
Cl4L Cl 1.0720(6) 1.0052(3) 0.4829(3) 0.129(3) Uani 0.5 1 d D U P J 1
C5M C -0.0106(12) 0.5142(10) 0.5252(5) 0.178(5) Uani 1 1 d D U . . .
H5M1 H -0.033169 0.551423 0.518184 0.214 Uiso 1 1 calc R U . . .
H5M2 H 0.037863 0.521175 0.533342 0.214 Uiso 1 1 calc R U . . .
Cl5M Cl -0.0713(3) 0.4846(3) 0.5810(3) 0.180(2) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0557 0.0533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0351 0.0311 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo 0.0252 1.8808 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 P1 O5 109.8(2) . . ?
O4 P1 O6 110.0(2) . . ?
O5 P1 O6 109.9(2) . . ?
O4 P1 O7 109.0(2) . . ?
O5 P1 O7 108.9(2) . . ?
O6 P1 O7 109.2(2) . . ?
O104 P2 O106 110.7(2) . . ?
O104 P2 O105 109.8(2) . . ?
O106 P2 O105 110.1(2) . . ?
O104 P2 O107 109.2(2) . . ?
O106 P2 O107 108.9(2) . . ?
O105 P2 O107 108.2(2) . . ?
O23 Mo1 O14 103.1(2) . . ?
O23 Mo1 O13 103.8(2) . . ?
O14 Mo1 O13 98.25(19) . . ?
O23 Mo1 O8 101.8(2) . . ?
O14 Mo1 O8 96.84(19) . . ?
O13 Mo1 O8 146.32(19) . . ?
O23 Mo1 N11A 87.4(2) . . ?
O14 Mo1 N11A 169.47(18) . . ?
O13 Mo1 N11A 78.38(19) . . ?
O8 Mo1 N11A 81.33(19) . . ?
O23 Mo1 O4 168.38(18) . . ?
O14 Mo1 O4 85.75(15) . . ?
O13 Mo1 O4 82.04(17) . . ?
O8 Mo1 O4 69.25(16) . . ?
N11A Mo1 O4 83.90(16) . . ?
O24 Mo2 O1 103.0(2) . . ?
O24 Mo2 O9 100.3(2) . . ?
O1 Mo2 O9 96.13(19) . . ?
O24 Mo2 O8 98.5(2) . . ?
O1 Mo2 O8 98.26(19) . . ?
O9 Mo2 O8 153.13(17) . . ?
O24 Mo2 O15 88.96(19) . . ?
O1 Mo2 O15 167.57(18) . . ?
O9 Mo2 O15 78.16(16) . . ?
O8 Mo2 O15 83.09(16) . . ?
O24 Mo2 O4 163.39(19) . . ?
O1 Mo2 O4 91.54(18) . . ?
O9 Mo2 O4 85.90(16) . . ?
O8 Mo2 O4 71.18(16) . . ?
O15 Mo2 O4 77.14(15) . . ?
O25 Mo3 O16 104.7(2) . . ?
O25 Mo3 O9 101.9(2) . . ?
O16 Mo3 O9 97.14(19) . . ?
O25 Mo3 O10 101.2(2) . . ?
O16 Mo3 O10 95.59(19) . . ?
O9 Mo3 O10 149.75(18) . . ?
O25 Mo3 N11B 87.3(2) . . ?
O16 Mo3 N11B 168.0(2) . . ?
O9 Mo3 N11B 79.72(18) . . ?
O10 Mo3 N11B 82.14(18) . . ?
O25 Mo3 O5 166.16(18) . . ?
O16 Mo3 O5 88.23(17) . . ?
O9 Mo3 O5 80.82(16) . . ?
O10 Mo3 O5 72.27(16) . . ?
N11B Mo3 O5 79.82(17) . . ?
O26 Mo4 O2 103.2(2) . . ?
O26 Mo4 O11 100.2(2) . . ?
O2 Mo4 O11 97.7(2) . . ?
O26 Mo4 O10 96.6(2) . . ?
O2 Mo4 O10 96.45(19) . . ?
O11 Mo4 O10 154.95(18) . . ?
O26 Mo4 O17 91.66(18) . . ?
O2 Mo4 O17 165.01(17) . . ?
O11 Mo4 O17 81.28(17) . . ?
O10 Mo4 O17 79.75(17) . . ?
O26 Mo4 O5 164.64(19) . . ?
O2 Mo4 O5 89.56(17) . . ?
O11 Mo4 O5 86.29(16) . . ?
O10 Mo4 O5 73.22(16) . . ?
O17 Mo4 O5 75.46(14) . . ?
O27 Mo5 O18 102.8(2) . . ?
O27 Mo5 O11 102.3(2) . . ?
O18 Mo5 O11 99.3(2) . . ?
O27 Mo5 O12 100.7(2) . . ?
O18 Mo5 O12 95.5(2) . . ?
O11 Mo5 O12 149.02(18) . . ?
O27 Mo5 N11C 90.4(2) . . ?
O18 Mo5 N11C 166.31(19) . . ?
O11 Mo5 N11C 81.1(2) . . ?
O12 Mo5 N11C 78.3(2) . . ?
O27 Mo5 O6 170.00(19) . . ?
O18 Mo5 O6 85.95(16) . . ?
O11 Mo5 O6 80.73(16) . . ?
O12 Mo5 O6 73.35(16) . . ?
N11C Mo5 O6 80.59(16) . . ?
O28 Mo6 O3 103.7(2) . . ?
O28 Mo6 O13 99.5(2) . . ?
O3 Mo6 O13 98.6(2) . . ?
O28 Mo6 O12 96.4(2) . . ?
O3 Mo6 O12 99.3(2) . . ?
O13 Mo6 O12 152.35(19) . . ?
O28 Mo6 O19 93.1(2) . . ?
O3 Mo6 O19 163.2(2) . . ?
O13 Mo6 O19 78.93(17) . . ?
O12 Mo6 O19 77.80(17) . . ?
O28 Mo6 O6 166.33(19) . . ?
O3 Mo6 O6 87.01(19) . . ?
O13 Mo6 O6 87.01(17) . . ?
O12 Mo6 O6 73.15(16) . . ?
O19 Mo6 O6 76.31(15) . . ?
O29 Mo7 O15 104.3(2) . . ?
O29 Mo7 O20 101.4(2) . . ?
O15 Mo7 O20 101.15(19) . . ?
O29 Mo7 O22 99.8(2) . . ?
O15 Mo7 O22 150.7(2) . . ?
O20 Mo7 O22 90.1(2) . . ?
O29 Mo7 O14 99.9(2) . . ?
O15 Mo7 O14 83.53(18) . . ?
O20 Mo7 O14 156.23(17) . . ?
O22 Mo7 O14 75.99(19) . . ?
O29 Mo7 O7 168.81(18) . . ?
O15 Mo7 O7 86.72(16) . . ?
O20 Mo7 O7 74.11(16) . . ?
O22 Mo7 O7 70.33(15) . . ?
O14 Mo7 O7 83.00(14) . . ?
O30 Mo8 O17 103.5(2) . . ?
O30 Mo8 O21 102.2(2) . . ?
O17 Mo8 O21 102.1(2) . . ?
O30 Mo8 O20 99.5(2) . . ?
O17 Mo8 O20 152.79(17) . . ?
O21 Mo8 O20 86.78(18) . . ?
O30 Mo8 O16 97.5(2) . . ?
O17 Mo8 O16 85.20(18) . . ?
O21 Mo8 O16 156.60(17) . . ?
O20 Mo8 O16 77.60(17) . . ?
O30 Mo8 O7 170.46(18) . . ?
O17 Mo8 O7 86.02(17) . . ?
O21 Mo8 O7 75.58(16) . . ?
O20 Mo8 O7 71.18(15) . . ?
O16 Mo8 O7 82.89(15) . . ?
O31 Mo9 O19 104.0(2) . . ?
O31 Mo9 O22 104.1(2) . . ?
O19 Mo9 O22 98.2(2) . . ?
O31 Mo9 O21 97.4(2) . . ?
O19 Mo9 O21 154.71(19) . . ?
O22 Mo9 O21 89.4(2) . . ?
O31 Mo9 O18 100.3(2) . . ?
O19 Mo9 O18 85.81(19) . . ?
O22 Mo9 O18 153.44(18) . . ?
O21 Mo9 O18 77.13(17) . . ?
O31 Mo9 O7 167.78(19) . . ?
O19 Mo9 O7 88.21(17) . . ?
O22 Mo9 O7 72.67(16) . . ?
O21 Mo9 O7 71.01(16) . . ?
O18 Mo9 O7 81.28(15) . . ?
O123 Mo11 O114 102.8(2) . . ?
O123 Mo11 O113 103.7(2) . . ?
O114 Mo11 O113 97.9(2) . . ?
O123 Mo11 O108 100.7(2) . . ?
O114 Mo11 O108 96.7(2) . . ?
O113 Mo11 O108 147.91(19) . . ?
O123 Mo11 N21A 88.5(2) . . ?
O114 Mo11 N21A 168.65(18) . . ?
O113 Mo11 N21A 77.89(19) . . ?
O108 Mo11 N21A 82.30(19) . . ?
O123 Mo11 O104 168.4(2) . . ?
O114 Mo11 O104 85.69(16) . . ?
O113 Mo11 O104 82.68(17) . . ?
O108 Mo11 O104 70.08(16) . . ?
N21A Mo11 O104 83.34(15) . . ?
O124 Mo12 O101 103.1(2) . . ?
O124 Mo12 O109 102.1(2) . . ?
O101 Mo12 O109 96.53(19) . . ?
O124 Mo12 O108 97.9(2) . . ?
O101 Mo12 O108 98.45(19) . . ?
O109 Mo12 O108 151.52(19) . . ?
O124 Mo12 O115 90.1(2) . . ?
O101 Mo12 O115 166.65(18) . . ?
O109 Mo12 O115 78.14(16) . . ?
O108 Mo12 O115 81.81(17) . . ?
O124 Mo12 O104 163.4(2) . . ?
O101 Mo12 O104 90.80(18) . . ?
O109 Mo12 O104 85.00(17) . . ?
O108 Mo12 O104 70.75(16) . . ?
O115 Mo12 O104 76.63(15) . . ?
O125 Mo13 O116 103.9(2) . . ?
O125 Mo13 O109 102.5(2) . . ?
O116 Mo13 O109 97.15(19) . . ?
O125 Mo13 O110 99.8(2) . . ?
O116 Mo13 O110 94.49(19) . . ?
O109 Mo13 O110 151.49(19) . . ?
O125 Mo13 N21B 88.4(2) . . ?
O116 Mo13 N21B 167.6(2) . . ?
O109 Mo13 N21B 80.83(19) . . ?
O110 Mo13 N21B 82.26(18) . . ?
O125 Mo13 O105 166.65(18) . . ?
O116 Mo13 O105 87.72(17) . . ?
O109 Mo13 O105 82.13(17) . . ?
O110 Mo13 O105 72.40(16) . . ?
N21B Mo13 O105 79.93(17) . . ?
O126 Mo14 O102 104.0(2) . . ?
O126 Mo14 O111 100.0(2) . . ?
O102 Mo14 O111 97.52(19) . . ?
O126 Mo14 O110 97.3(2) . . ?
O102 Mo14 O110 96.69(19) . . ?
O111 Mo14 O110 154.21(17) . . ?
O126 Mo14 O117 91.10(18) . . ?
O102 Mo14 O117 164.83(17) . . ?
O111 Mo14 O117 80.91(17) . . ?
O110 Mo14 O117 79.75(16) . . ?
O126 Mo14 O105 164.39(18) . . ?
O102 Mo14 O105 89.41(17) . . ?
O111 Mo14 O105 85.87(16) . . ?
O110 Mo14 O105 72.86(16) . . ?
O117 Mo14 O105 75.44(14) . . ?
O127 Mo15 O118 103.8(2) . . ?
O127 Mo15 O111 102.8(2) . . ?
O118 Mo15 O111 99.62(19) . . ?
O127 Mo15 O112 99.0(2) . . ?
O118 Mo15 O112 95.19(19) . . ?
O111 Mo15 O112 149.80(19) . . ?
O127 Mo15 N21C 88.9(2) . . ?
O118 Mo15 N21C 166.74(19) . . ?
O111 Mo15 N21C 80.97(19) . . ?
O112 Mo15 N21C 78.77(19) . . ?
O127 Mo15 O106 167.98(19) . . ?
O118 Mo15 O106 86.25(16) . . ?
O111 Mo15 O106 81.69(17) . . ?
O112 Mo15 O106 73.14(17) . . ?
N21C Mo15 O106 80.71(17) . . ?
O128 Mo16 O103 103.8(3) . . ?
O128 Mo16 O113 101.4(2) . . ?
O103 Mo16 O113 97.5(2) . . ?
O128 Mo16 O112 96.3(2) . . ?
O103 Mo16 O112 98.4(2) . . ?
O113 Mo16 O112 152.64(19) . . ?
O128 Mo16 O119 93.4(2) . . ?
O103 Mo16 O119 162.8(2) . . ?
O113 Mo16 O119 79.02(18) . . ?
O112 Mo16 O119 79.21(17) . . ?
O128 Mo16 O106 165.2(2) . . ?
O103 Mo16 O106 87.5(2) . . ?
O113 Mo16 O106 86.39(17) . . ?
O112 Mo16 O106 72.27(17) . . ?
O119 Mo16 O106 75.57(15) . . ?
O129 Mo17 O115 104.0(2) . . ?
O129 Mo17 O120 101.7(2) . . ?
O115 Mo17 O120 102.3(2) . . ?
O129 Mo17 O122 97.4(2) . . ?
O115 Mo17 O122 153.64(18) . . ?
O120 Mo17 O122 87.99(19) . . ?
O129 Mo17 O114 99.79(19) . . ?
O115 Mo17 O114 83.31(18) . . ?
O120 Mo17 O114 155.62(18) . . ?
O122 Mo17 O114 77.96(18) . . ?
O129 Mo17 O107 168.6(2) . . ?
O115 Mo17 O107 87.43(16) . . ?
O120 Mo17 O107 74.90(16) . . ?
O122 Mo17 O107 71.75(16) . . ?
O114 Mo17 O107 81.77(14) . . ?
O130 Mo18 O117 105.64(19) . . ?
O130 Mo18 O121 103.3(2) . . ?
O117 Mo18 O121 100.7(2) . . ?
O130 Mo18 O120 97.52(18) . . ?
O117 Mo18 O120 152.72(17) . . ?
O121 Mo18 O120 87.49(19) . . ?
O130 Mo18 O116 97.5(2) . . ?
O117 Mo18 O116 85.50(18) . . ?
O121 Mo18 O116 155.71(18) . . ?
O120 Mo18 O116 77.28(17) . . ?
O130 Mo18 O107 168.40(17) . . ?
O117 Mo18 O107 85.91(16) . . ?
O121 Mo18 O107 75.07(17) . . ?
O120 Mo18 O107 71.01(14) . . ?
O116 Mo18 O107 82.06(15) . . ?
O131 Mo19 O119 104.4(2) . . ?
O131 Mo19 O122 103.0(2) . . ?
O119 Mo19 O122 101.2(2) . . ?
O131 Mo19 O121 98.3(2) . . ?
O119 Mo19 O121 152.7(2) . . ?
O122 Mo19 O121 88.09(19) . . ?
O131 Mo19 O118 99.6(2) . . ?
O119 Mo19 O118 84.47(18) . . ?
O122 Mo19 O118 154.44(19) . . ?
O121 Mo19 O118 76.84(17) . . ?
O131 Mo19 O107 168.78(19) . . ?
O119 Mo19 O107 86.77(17) . . ?
O122 Mo19 O107 74.51(16) . . ?
O121 Mo19 O107 70.89(16) . . ?
O118 Mo19 O107 81.04(15) . . ?
P1 O4 Mo2 129.2(2) . . ?
P1 O4 Mo1 124.5(2) . . ?
Mo2 O4 Mo1 91.33(13) . . ?
P1 O5 Mo4 129.9(2) . . ?
P1 O5 Mo3 124.8(2) . . ?
Mo4 O5 Mo3 90.71(14) . . ?
P1 O6 Mo6 129.5(2) . . ?
P1 O6 Mo5 125.6(2) . . ?
Mo6 O6 Mo5 90.95(15) . . ?
P1 O7 Mo7 126.3(2) . . ?
P1 O7 Mo8 125.5(2) . . ?
Mo7 O7 Mo8 90.61(14) . . ?
P1 O7 Mo9 124.4(2) . . ?
Mo7 O7 Mo9 89.49(13) . . ?
Mo8 O7 Mo9 89.19(12) . . ?
Mo1 O8 Mo2 125.3(2) . . ?
Mo3 O9 Mo2 162.1(3) . . ?
Mo3 O10 Mo4 122.9(2) . . ?
Mo5 O11 Mo4 158.1(2) . . ?
Mo5 O12 Mo6 122.1(2) . . ?
Mo1 O13 Mo6 160.6(3) . . ?
Mo1 O14 Mo7 142.6(2) . . ?
Mo7 O15 Mo2 149.3(2) . . ?
Mo3 O16 Mo8 138.4(2) . . ?
Mo8 O17 Mo4 150.6(2) . . ?
Mo5 O18 Mo9 139.0(2) . . ?
Mo9 O19 Mo6 149.3(2) . . ?
Mo7 O20 Mo8 124.0(2) . . ?
Mo8 O21 Mo9 124.2(2) . . ?
Mo9 O22 Mo7 126.9(2) . . ?
P2 O104 Mo12 129.7(2) . . ?
P2 O104 Mo11 124.3(2) . . ?
Mo12 O104 Mo11 91.14(13) . . ?
P2 O105 Mo14 129.7(2) . . ?
P2 O105 Mo13 124.7(2) . . ?
Mo14 O105 Mo13 91.36(14) . . ?
P2 O106 Mo16 129.2(2) . . ?
P2 O106 Mo15 126.1(2) . . ?
Mo16 O106 Mo15 91.23(15) . . ?
P2 O107 Mo17 126.6(2) . . ?
P2 O107 Mo18 125.8(2) . . ?
Mo17 O107 Mo18 89.97(12) . . ?
P2 O107 Mo19 124.9(2) . . ?
Mo17 O107 Mo19 89.13(12) . . ?
Mo18 O107 Mo19 88.77(12) . . ?
Mo11 O108 Mo12 125.5(2) . . ?
Mo13 O109 Mo12 162.1(3) . . ?
Mo13 O110 Mo14 122.6(2) . . ?
Mo15 O111 Mo14 158.8(2) . . ?
Mo15 O112 Mo16 122.6(2) . . ?
Mo11 O113 Mo16 160.7(3) . . ?
Mo11 O114 Mo17 142.1(2) . . ?
Mo17 O115 Mo12 150.0(2) . . ?
Mo13 O116 Mo18 139.1(2) . . ?
Mo18 O117 Mo14 150.7(2) . . ?
Mo15 O118 Mo19 140.0(2) . . ?
Mo19 O119 Mo16 150.8(2) . . ?
Mo17 O120 Mo18 124.0(2) . . ?
Mo18 O121 Mo19 125.2(2) . . ?
Mo19 O122 Mo17 124.5(2) . . ?
N3A C1A N1A 127.3(5) . . ?
N3A C1A N12A 115.8(5) . . ?
N1A C1A N12A 116.8(5) . . ?
C2A N1A C1A 111.7(5) . . ?
N1A C2A N2A 128.2(5) . . ?
N1A C2A N22A 117.1(5) . . ?
N2A C2A N22A 114.7(5) . . ?
C3A N2A C2A 112.7(5) . . ?
N2A C3A N3A 126.9(6) . . ?
N2A C3A N32A 116.6(5) . . ?
N3A C3A N32A 116.4(5) . . ?
C1A N3A C3A 113.1(5) . . ?
N11A C11A N12A 109.8(5) . . ?
N11A C11A H11A 125.1 . . ?
N12A C11A H11A 125.1 . . ?
C11A N11A C12A 107.7(5) . . ?
C11A N11A Mo1 128.4(4) . . ?
C12A N11A Mo1 123.8(4) . . ?
C13A C12A N11A 109.2(6) . . ?
C13A C12A H12A 125.4 . . ?
N11A C12A H12A 125.4 . . ?
C12A C13A N12A 105.7(6) . . ?
C12A C13A H13A 127.2 . . ?
N12A C13A H13A 127.2 . . ?
C11A N12A C1A 124.1(5) . . ?
C11A N12A C13A 107.7(5) . . ?
C1A N12A C13A 128.3(5) . . ?
N21A C21A N22A 110.1(6) . . ?
N21A C21A H21A 124.9 . . ?
N22A C21A H21A 124.9 . . ?
C21A N21A C22A 107.1(5) . . ?
C21A N21A Mo11 127.3(4) . . ?
C22A N21A Mo11 125.5(4) . . ?
C23A C22A N21A 109.3(6) . . ?
C23A C22A H22A 125.4 . . ?
N21A C22A H22A 125.4 . . ?
C22A C23A N22A 105.3(5) . . ?
C22A C23A H23A 127.4 . . ?
N22A C23A H23A 127.4 . . ?
C21A N22A C2A 125.3(5) . . ?
C21A N22A C23A 108.2(5) . . ?
C2A N22A C23A 126.2(5) . . ?
C32X C31A N32A 109.6(6) . . ?
N31A C31A N32A 109.6(6) . . ?
N31A C31A H31A 125.2 . . ?
N32A C31A H31A 125.2 . . ?
C31A N31A C32A 106.7(7) . . ?
C33A C32A N31A 110.5(6) . . ?
C33A C32A H32A 124.8 . . ?
N31A C32A H32A 124.8 . . ?
C31A C32X N31X 106.7(7) . . ?
C31A C32X H32X 126.7 . . ?
N31X C32X H32X 126.7 . . ?
C33A N31X C32X 110.5(6) . . ?
N31X C33A N32A 106.5(6) . . ?
C32A C33A N32A 106.5(6) . . ?
C32A C33A H33A 126.7 . . ?
N32A C33A H33A 126.7 . . ?
C3A N32A C33A 127.0(5) . . ?
C3A N32A C31A 126.3(5) . . ?
C33A N32A C31A 106.7(5) . . ?
N1B C1B N3B 128.4(6) . . ?
N1B C1B N12B 114.8(6) . . ?
N3B C1B N12B 116.7(5) . . ?
C1B N1B C2B 111.7(5) . . ?
N1B C2B N2B 128.2(5) . . ?
N1B C2B N22B 114.9(5) . . ?
N2B C2B N22B 116.9(5) . . ?
C3B N2B C2B 112.7(5) . . ?
N2B C3B N32B 117.4(6) . . ?
N2B C3B N3B 126.7(6) . . ?
N32B C3B N3B 115.9(5) . . ?
C1B N3B C3B 112.4(5) . . ?
N11B C11B N12B 110.8(6) . . ?
N11B C11B H11B 124.6 . . ?
N12B C11B H11B 124.6 . . ?
C11B N11B C12B 105.4(5) . . ?
C11B N11B Mo3 128.2(4) . . ?
C12B N11B Mo3 126.2(4) . . ?
C13B C12B N11B 110.5(6) . . ?
C13B C12B H12B 124.8 . . ?
N11B C12B H12B 124.8 . . ?
C12B C13B N12B 105.2(6) . . ?
C12B C13B H13B 127.4 . . ?
N12B C13B H13B 127.4 . . ?
C11B N12B C13B 108.1(5) . . ?
C11B N12B C1B 125.9(6) . . ?
C13B N12B C1B 125.8(5) . . ?
N21B C21B N22B 111.0(5) . . ?
N21B C21B H21B 124.5 . . ?
N22B C21B H21B 124.5 . . ?
C21B N21B C22B 106.0(5) . . ?
C21B N21B Mo13 128.7(4) . . ?
C22B N21B Mo13 125.2(4) . . ?
C23B C22B N21B 110.9(6) . . ?
C23B C22B H22B 124.6 . . ?
N21B C22B H22B 124.6 . . ?
C22B C23B N22B 105.1(6) . . ?
C22B C23B H23B 127.5 . . ?
N22B C23B H23B 127.5 . . ?
C21B N22B C23B 107.0(5) . . ?
C21B N22B C2B 127.4(5) . . ?
C23B N22B C2B 125.6(5) . . ?
C32Y C31B N32B 110.0(9) . . ?
N31B C31B N32B 110.0(9) . . ?
N31B C31B H31B 125.0 . . ?
N32B C31B H31B 125.0 . . ?
C31B N31B C32B 107.3(8) . . ?
C33B C32B N31B 110.3(8) . . ?
C33B C32B H32B 124.9 . . ?
N31B C32B H32B 124.9 . . ?
C31B C32Y N31Y 107.3(8) . . ?
C31B C32Y H32Y 126.4 . . ?
N31Y C32Y H32Y 126.4 . . ?
C33B N31Y C32Y 110.3(8) . . ?
N31Y C33B N32B 108.0(9) . . ?
C32B C33B N32B 108.0(9) . . ?
C32B C33B H33B 126.0 . . ?
N32B C33B H33B 126.0 . . ?
C3B N32B C31B 126.7(6) . . ?
C3B N32B C33B 128.6(7) . . ?
C31B N32B C33B 104.4(7) . . ?
N3C C1C N1C 127.0(5) . . ?
N3C C1C N12C 116.6(6) . . ?
N1C C1C N12C 116.3(6) . . ?
C2C N1C C1C 113.3(5) . . ?
N2C C2C N1C 126.6(6) . . ?
N2C C2C N22C 116.1(5) . . ?
N1C C2C N22C 117.2(5) . . ?
C2C N2C C3C 113.3(5) . . ?
N3C C3C N2C 126.0(6) . . ?
N3C C3C N32C 116.6(6) . . ?
N2C C3C N32C 117.4(5) . . ?
C1C N3C C3C 113.7(5) . . ?
N11C C11C N12C 109.1(6) . . ?
N11C C11C H11C 125.4 . . ?
N12C C11C H11C 125.4 . . ?
C11C N11C C12C 107.8(5) . . ?
C11C N11C Mo5 126.2(5) . . ?
C12C N11C Mo5 125.8(4) . . ?
C13C C12C N11C 109.8(6) . . ?
C13C C12C H12C 125.1 . . ?
N11C C12C H12C 125.1 . . ?
C12C C13C N12C 105.6(6) . . ?
C12C C13C H13C 127.2 . . ?
N12C C13C H13C 127.2 . . ?
C11C N12C C1C 124.6(6) . . ?
C11C N12C C13C 107.6(5) . . ?
C1C N12C C13C 127.7(5) . . ?
N21C C21C N22C 109.8(6) . . ?
N21C C21C H21C 125.1 . . ?
N22C C21C H21C 125.1 . . ?
C21C N21C C22C 107.0(5) . . ?
C21C N21C Mo15 128.5(4) . . ?
C22C N21C Mo15 124.3(4) . . ?
C23C C22C N21C 110.2(6) . . ?
C23C C22C H22C 124.9 . . ?
N21C C22C H22C 124.9 . . ?
C22C C23C N22C 104.8(6) . . ?
C22C C23C H23C 127.6 . . ?
N22C C23C H23C 127.6 . . ?
C21C N22C C2C 125.3(5) . . ?
C21C N22C C23C 108.2(5) . . ?
C2C N22C C23C 126.6(5) . . ?
C32Z C31C N32C 105.9(6) . . ?
N31C C31C N32C 105.9(6) . . ?
N31C C31C H31C 127.0 . . ?
N32C C31C H31C 127.0 . . ?
C31C N31C C32C 110.5(6) . . ?
C33C C32C N31C 106.1(6) . . ?
C33C C32C H32C 126.9 . . ?
N31C C32C H32C 126.9 . . ?
C31C C32Z N31Z 110.5(6) . . ?
C31C C32Z H32Z 124.7 . . ?
N31Z C32Z H32Z 124.7 . . ?
C33C N31Z C32Z 106.1(6) . . ?
N31Z C33C N32C 110.6(6) . . ?
C32C C33C N32C 110.6(6) . . ?
C32C C33C H33C 124.7 . . ?
N32C C33C H33C 124.7 . . ?
C31C N32C C3C 126.6(5) . . ?
C31C N32C C33C 106.8(5) . . ?
C3C N32C C33C 126.6(5) . . ?
C121 N1 C131 110.7(6) . . ?
C121 N1 C111 110.6(6) . . ?
C131 N1 C111 106.8(5) . . ?
C121 N1 C141 107.1(6) . . ?
C131 N1 C141 111.2(7) . . ?
C111 N1 C141 110.4(6) . . ?
C112 C111 N1 115.0(6) . . ?
C112 C111 H11D 108.5 . . ?
N1 C111 H11D 108.5 . . ?
C112 C111 H11E 108.5 . . ?
N1 C111 H11E 108.5 . . ?
H11D C111 H11E 107.5 . . ?
C113 C112 C111 111.3(6) . . ?
C113 C112 H11F 109.4 . . ?
C111 C112 H11F 109.4 . . ?
C113 C112 H11G 109.4 . . ?
C111 C112 H11G 109.4 . . ?
H11F C112 H11G 108.0 . . ?
C112 C113 C114 113.5(7) . . ?
C112 C113 H11H 108.9 . . ?
C114 C113 H11H 108.9 . . ?
C112 C113 H11I 108.9 . . ?
C114 C113 H11I 108.9 . . ?
H11H C113 H11I 107.7 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C121 C122 115.0(6) . . ?
N1 C121 H12D 108.5 . . ?
C122 C121 H12D 108.5 . . ?
N1 C121 H12E 108.5 . . ?
C122 C121 H12E 108.5 . . ?
H12D C121 H12E 107.5 . . ?
C123 C122 C121 111.1(7) . . ?
C123 C122 H12F 109.4 . . ?
C121 C122 H12F 109.4 . . ?
C123 C122 H12G 109.4 . . ?
C121 C122 H12G 109.4 . . ?
H12F C122 H12G 108.0 . . ?
C124 C123 C122 112.6(8) . . ?
C124 C123 H12H 109.1 . . ?
C122 C123 H12H 109.1 . . ?
C124 C123 H12I 109.1 . . ?
C122 C123 H12I 109.1 . . ?
H12H C123 H12I 107.8 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C132 C131 N1 117.0(7) . . ?
C132 C131 H13D 108.1 . . ?
N1 C131 H13D 108.1 . . ?
C132 C131 H13E 108.1 . . ?
N1 C131 H13E 108.1 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 C133 112.4(9) . . ?
C131 C132 H13F 109.1 . . ?
C133 C132 H13F 109.1 . . ?
C131 C132 H13G 109.1 . . ?
C133 C132 H13G 109.1 . . ?
H13F C132 H13G 107.9 . . ?
C132 C133 C134 103.5(12) . . ?
C132 C133 H13H 111.1 . . ?
C134 C133 H13H 111.1 . . ?
C132 C133 H13I 111.1 . . ?
C134 C133 H13I 111.1 . . ?
H13H C133 H13I 109.0 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C142 C141 N1 113.9(8) . . ?
C142 C141 H14A 108.8 . . ?
N1 C141 H14A 108.8 . . ?
C142 C141 H14B 108.8 . . ?
N1 C141 H14B 108.8 . . ?
H14A C141 H14B 107.7 . . ?
C143 C142 C141 110.5(10) . . ?
C143 C142 H14C 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 108.1 . . ?
C142 C143 C144 110.3(12) . . ?
C142 C143 H14E 109.6 . . ?
C144 C143 H14E 109.6 . . ?
C142 C143 H14F 109.6 . . ?
C144 C143 H14F 109.6 . . ?
H14E C143 H14F 108.1 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C221 N2 C231 110.8(8) . . ?
C221 N2 C241 111.7(8) . . ?
C231 N2 C241 106.1(7) . . ?
C221 N2 C211 107.4(6) . . ?
C231 N2 C211 109.8(7) . . ?
C241 N2 C211 111.0(7) . . ?
C212 C211 N2 116.1(6) . . ?
C212 C211 H21D 108.3 . . ?
N2 C211 H21D 108.3 . . ?
C212 C211 H21E 108.3 . . ?
N2 C211 H21E 108.3 . . ?
H21D C211 H21E 107.4 . . ?
C211 C212 C213 111.5(7) . . ?
C211 C212 H21F 109.3 . . ?
C213 C212 H21F 109.3 . . ?
C211 C212 H21G 109.3 . . ?
C213 C212 H21G 109.3 . . ?
H21F C212 H21G 108.0 . . ?
C214 C213 C212 113.1(7) . . ?
C214 C213 H21H 109.0 . . ?
C212 C213 H21H 109.0 . . ?
C214 C213 H21I 109.0 . . ?
C212 C213 H21I 109.0 . . ?
H21H C213 H21I 107.8 . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C222 C221 N2 116.3(7) . . ?
C222 C221 H22D 108.2 . . ?
N2 C221 H22D 108.2 . . ?
C222 C221 H22E 108.2 . . ?
N2 C221 H22E 108.2 . . ?
H22D C221 H22E 107.4 . . ?
C221 C222 C223 111.6(8) . . ?
C221 C222 H22F 109.3 . . ?
C223 C222 H22F 109.3 . . ?
C221 C222 H22G 109.3 . . ?
C223 C222 H22G 109.3 . . ?
H22F C222 H22G 108.0 . . ?
C224 C223 C222 112.0(9) . . ?
C224 C223 H22H 109.2 . . ?
C222 C223 H22H 109.2 . . ?
C224 C223 H22I 109.2 . . ?
C222 C223 H22I 109.2 . . ?
H22H C223 H22I 107.9 . . ?
C223 C224 H22J 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C223 C224 H22L 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
C232 C231 N2 116.7(8) . . ?
C232 C231 H23D 108.1 . . ?
N2 C231 H23D 108.1 . . ?
C232 C231 H23E 108.1 . . ?
N2 C231 H23E 108.1 . . ?
H23D C231 H23E 107.3 . . ?
C231 C232 C233 113.0(11) . . ?
C231 C232 H23F 109.0 . . ?
C233 C232 H23F 109.0 . . ?
C231 C232 H23G 109.0 . . ?
C233 C232 H23G 109.0 . . ?
H23F C232 H23G 107.8 . . ?
C232 C233 C234 111.1(13) . . ?
C232 C233 H23H 109.4 . . ?
C234 C233 H23H 109.4 . . ?
C232 C233 H23I 109.4 . . ?
C234 C233 H23I 109.4 . . ?
H23H C233 H23I 108.0 . . ?
C233 C234 H23J 109.5 . . ?
C233 C234 H23K 109.5 . . ?
H23J C234 H23K 109.5 . . ?
C233 C234 H23L 109.5 . . ?
H23J C234 H23L 109.5 . . ?
H23K C234 H23L 109.5 . . ?
C242 C241 N2 114.1(9) . . ?
C242 C241 H24A 108.7 . . ?
N2 C241 H24A 108.7 . . ?
C242 C241 H24B 108.7 . . ?
N2 C241 H24B 108.7 . . ?
H24A C241 H24B 107.6 . . ?
C241 C242 C243 111.2(8) . . ?
C241 C242 H24C 109.4 . . ?
C243 C242 H24C 109.4 . . ?
C241 C242 H24D 109.4 . . ?
C243 C242 H24D 109.4 . . ?
H24C C242 H24D 108.0 . . ?
C244 C243 C242 109.4(8) . . ?
C244 C243 H24E 109.8 . . ?
C242 C243 H24E 109.8 . . ?
C244 C243 H24F 109.8 . . ?
C242 C243 H24F 109.8 . . ?
H24E C243 H24F 108.2 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C321 N3 C331 111.0(8) . . ?
C321 N3 C311 112.0(8) . . ?
C331 N3 C311 105.6(5) . . ?
C321 N3 C341 105.0(6) . . ?
C331 N3 C341 111.7(8) . . ?
C311 N3 C341 111.7(7) . . ?
N3 C311 C312 115.0(8) . . ?
N3 C311 C315 114.7(8) . . ?
N3 C311 H31D 108.5 . . ?
C312 C311 H31D 108.5 . . ?
N3 C311 H31E 108.5 . . ?
C312 C311 H31E 108.5 . . ?
H31D C311 H31E 107.5 . . ?
N3 C311 H31F 108.6 . . ?
C315 C311 H31F 108.6 . . ?
N3 C311 H31G 108.6 . . ?
C315 C311 H31G 108.6 . . ?
H31F C311 H31G 107.6 . . ?
C313 C312 C311 109.5(10) . . ?
C313 C312 H31H 109.8 . . ?
C311 C312 H31H 109.8 . . ?
C313 C312 H31I 109.8 . . ?
C311 C312 H31I 109.8 . . ?
H31H C312 H31I 108.2 . . ?
C314 C313 C312 110.7(11) . . ?
C314 C313 H31J 109.5 . . ?
C312 C313 H31J 109.5 . . ?
C314 C313 H31K 109.5 . . ?
C312 C313 H31K 109.5 . . ?
H31J C313 H31K 108.1 . . ?
C313 C314 H31L 109.5 . . ?
C313 C314 H31M 109.5 . . ?
H31L C314 H31M 109.5 . . ?
C313 C314 H31N 109.5 . . ?
H31L C314 H31N 109.5 . . ?
H31M C314 H31N 109.5 . . ?
C316 C315 C311 112.5(10) . . ?
C316 C315 H31O 109.1 . . ?
C311 C315 H31O 109.1 . . ?
C316 C315 H31P 109.1 . . ?
C311 C315 H31P 109.1 . . ?
H31O C315 H31P 107.8 . . ?
C315 C316 C317 111.6(11) . . ?
C315 C316 H31Q 109.3 . . ?
C317 C316 H31Q 109.3 . . ?
C315 C316 H31R 109.3 . . ?
C317 C316 H31R 109.3 . . ?
H31Q C316 H31R 108.0 . . ?
C316 C317 H31S 109.5 . . ?
C316 C317 H31T 109.5 . . ?
H31S C317 H31T 109.5 . . ?
C316 C317 H31U 109.5 . . ?
H31S C317 H31U 109.5 . . ?
H31T C317 H31U 109.5 . . ?
N3 C321 C322 115.9(8) . . ?
N3 C321 H32D 108.3 . . ?
C322 C321 H32D 108.3 . . ?
N3 C321 H32E 108.3 . . ?
C322 C321 H32E 108.3 . . ?
H32D C321 H32E 107.4 . . ?
C323 C322 C321 111.0(10) . . ?
C323 C322 H32F 109.4 . . ?
C321 C322 H32F 109.4 . . ?
C323 C322 H32G 109.4 . . ?
C321 C322 H32G 109.4 . . ?
H32F C322 H32G 108.0 . . ?
C322 C323 C324 111.9(10) . . ?
C322 C323 H32H 109.2 . . ?
C324 C323 H32H 109.2 . . ?
C322 C323 H32I 109.2 . . ?
C324 C323 H32I 109.2 . . ?
H32H C323 H32I 107.9 . . ?
C323 C324 H32J 109.5 . . ?
C323 C324 H32K 109.5 . . ?
H32J C324 H32K 109.5 . . ?
C323 C324 H32L 109.5 . . ?
H32J C324 H32L 109.5 . . ?
H32K C324 H32L 109.5 . . ?
C334 C333 C332 112.5(8) . . ?
C334 C333 H33D 109.1 . . ?
C332 C333 H33D 109.1 . . ?
C334 C333 H33E 109.1 . . ?
C332 C333 H33E 109.1 . . ?
H33D C333 H33E 107.8 . . ?
C333 C334 H33F 109.5 . . ?
C333 C334 H33G 109.5 . . ?
H33F C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33F C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
N3 C331 C332 117.1(7) . . ?
N3 C331 H33I 108.0 . . ?
C332 C331 H33I 108.0 . . ?
N3 C331 H33J 108.0 . . ?
C332 C331 H33J 108.0 . . ?
H33I C331 H33J 107.3 . . ?
C333 C332 C331 110.2(7) . . ?
C333 C332 H33K 109.6 . . ?
C331 C332 H33K 109.6 . . ?
C333 C332 H33L 109.6 . . ?
C331 C332 H33L 109.6 . . ?
H33K C332 H33L 108.1 . . ?
N3 C341 C342 113.5(7) . . ?
N3 C341 H34A 108.9 . . ?
C342 C341 H34A 108.9 . . ?
N3 C341 H34B 108.9 . . ?
C342 C341 H34B 108.9 . . ?
H34A C341 H34B 107.7 . . ?
C341 C342 C343 111.1(8) . . ?
C341 C342 H34C 109.4 . . ?
C343 C342 H34C 109.4 . . ?
C341 C342 H34D 109.4 . . ?
C343 C342 H34D 109.4 . . ?
H34C C342 H34D 108.0 . . ?
C342 C343 C344 107.2(8) . . ?
C342 C343 H34E 110.3 . . ?
C344 C343 H34E 110.3 . . ?
C342 C343 H34F 110.3 . . ?
C344 C343 H34F 110.3 . . ?
H34E C343 H34F 108.5 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C411 N4 C431 112.3(9) . . ?
C411 N4 C441 108.3(6) . . ?
C431 N4 C441 109.7(8) . . ?
C411 N4 C421 111.1(8) . . ?
C431 N4 C421 106.1(6) . . ?
C441 N4 C421 109.3(8) . . ?
N4 C411 C412 112.1(7) . . ?
N4 C411 H41A 109.2 . . ?
C412 C411 H41A 109.2 . . ?
N4 C411 H41B 109.2 . . ?
C412 C411 H41B 109.2 . . ?
H41A C411 H41B 107.9 . . ?
C413 C412 C411 110.9(7) . . ?
C413 C412 H41C 109.5 . . ?
C411 C412 H41C 109.5 . . ?
C413 C412 H41D 109.5 . . ?
C411 C412 H41D 109.5 . . ?
H41C C412 H41D 108.0 . . ?
C412 C413 C414 112.0(8) . . ?
C412 C413 H41E 109.2 . . ?
C414 C413 H41E 109.2 . . ?
C412 C413 H41F 109.2 . . ?
C414 C413 H41F 109.2 . . ?
H41E C413 H41F 107.9 . . ?
C413 C414 H41G 109.5 . . ?
C413 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C413 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C422 C421 N4 113.9(8) . . ?
C422 C421 H42A 108.8 . . ?
N4 C421 H42A 108.8 . . ?
C422 C421 H42B 108.8 . . ?
N4 C421 H42B 108.8 . . ?
H42A C421 H42B 107.7 . . ?
C423 C422 C421 113.7(9) . . ?
C423 C422 H42C 108.8 . . ?
C421 C422 H42C 108.8 . . ?
C423 C422 H42D 108.8 . . ?
C421 C422 H42D 108.8 . . ?
H42C C422 H42D 107.7 . . ?
C422 C423 C424 115.6(11) . . ?
C422 C423 H42E 108.4 . . ?
C424 C423 H42E 108.4 . . ?
C422 C423 H42F 108.4 . . ?
C424 C423 H42F 108.4 . . ?
H42E C423 H42F 107.4 . . ?
C423 C424 H42G 109.5 . . ?
C423 C424 H42H 109.5 . . ?
H42G C424 H42H 109.5 . . ?
C423 C424 H42I 109.5 . . ?
H42G C424 H42I 109.5 . . ?
H42H C424 H42I 109.5 . . ?
N4 C431 C432 111.4(8) . . ?
N4 C431 H43A 109.4 . . ?
C432 C431 H43A 109.4 . . ?
N4 C431 H43B 109.4 . . ?
C432 C431 H43B 109.4 . . ?
H43A C431 H43B 108.0 . . ?
C433 C432 C431 112.2(8) . . ?
C433 C432 H43C 109.2 . . ?
C431 C432 H43C 109.2 . . ?
C433 C432 H43D 109.2 . . ?
C431 C432 H43D 109.2 . . ?
H43C C432 H43D 107.9 . . ?
C432 C433 C434 110.6(8) . . ?
C432 C433 H43E 109.5 . . ?
C434 C433 H43E 109.5 . . ?
C432 C433 H43F 109.5 . . ?
C434 C433 H43F 109.5 . . ?
H43E C433 H43F 108.1 . . ?
C433 C434 H43G 109.5 . . ?
C433 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C433 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
N4 C441 C442 114.7(7) . . ?
N4 C441 H44A 108.6 . . ?
C442 C441 H44A 108.6 . . ?
N4 C441 H44B 108.6 . . ?
C442 C441 H44B 108.6 . . ?
H44A C441 H44B 107.6 . . ?
C443 C442 C441 115.4(9) . . ?
C443 C442 H44C 108.4 . . ?
C441 C442 H44C 108.4 . . ?
C443 C442 H44D 108.4 . . ?
C441 C442 H44D 108.4 . . ?
H44C C442 H44D 107.5 . . ?
C444 C443 C442 113.8(12) . . ?
C444 C443 H44E 108.8 . . ?
C442 C443 H44E 108.8 . . ?
C444 C443 H44F 108.8 . . ?
C442 C443 H44F 108.8 . . ?
H44E C443 H44F 107.7 . . ?
C443 C444 H44G 109.5 . . ?
C443 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C443 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C541 N5 C531 106.1(7) . . ?
C541 N5 C511 113.4(8) . . ?
C531 N5 C511 113.3(9) . . ?
C541 N5 C521 108.3(8) . . ?
C531 N5 C521 112.5(8) . . ?
C511 N5 C521 103.4(8) . . ?
N5 C511 C512 117.7(9) . . ?
N5 C511 H51A 107.9 . . ?
C512 C511 H51A 107.9 . . ?
N5 C511 H51B 107.9 . . ?
C512 C511 H51B 107.9 . . ?
H51A C511 H51B 107.2 . . ?
C513 C512 C511 109.8(7) . . ?
C513 C512 H51C 109.7 . . ?
C511 C512 H51C 109.7 . . ?
C513 C512 H51D 109.7 . . ?
C511 C512 H51D 109.7 . . ?
H51C C512 H51D 108.2 . . ?
C514 C513 C512 118.9(9) . . ?
C514 C513 H51E 107.6 . . ?
C512 C513 H51E 107.6 . . ?
C514 C513 H51F 107.6 . . ?
C512 C513 H51F 107.6 . . ?
H51E C513 H51F 107.0 . . ?
C513 C514 H51G 109.5 . . ?
C513 C514 H51H 109.5 . . ?
H51G C514 H51H 109.5 . . ?
C513 C514 H51I 109.5 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
N5 C521 C522 113.4(9) . . ?
N5 C521 H52A 108.9 . . ?
C522 C521 H52A 108.9 . . ?
N5 C521 H52B 108.9 . . ?
C522 C521 H52B 108.9 . . ?
H52A C521 H52B 107.7 . . ?
C523 C522 C521 110.5(11) . . ?
C523 C522 H52C 109.6 . . ?
C521 C522 H52C 109.6 . . ?
C523 C522 H52D 109.6 . . ?
C521 C522 H52D 109.6 . . ?
H52C C522 H52D 108.1 . . ?
C522 C523 C524 111.6(12) . . ?
C522 C523 H52E 109.3 . . ?
C524 C523 H52E 109.3 . . ?
C522 C523 H52F 109.3 . . ?
C524 C523 H52F 109.3 . . ?
H52E C523 H52F 108.0 . . ?
C523 C524 H52G 109.5 . . ?
C523 C524 H52H 109.5 . . ?
H52G C524 H52H 109.5 . . ?
C523 C524 H52I 109.5 . . ?
H52G C524 H52I 109.5 . . ?
H52H C524 H52I 109.5 . . ?
N5 C531 C532 115.2(8) . . ?
N5 C531 H53A 108.5 . . ?
C532 C531 H53A 108.5 . . ?
N5 C531 H53B 108.5 . . ?
C532 C531 H53B 108.5 . . ?
H53A C531 H53B 107.5 . . ?
C531 C532 C533 110.7(7) . . ?
C531 C532 H53C 109.5 . . ?
C533 C532 H53C 109.5 . . ?
C531 C532 H53D 109.5 . . ?
C533 C532 H53D 109.5 . . ?
H53C C532 H53D 108.1 . . ?
C532 C533 C534 108.1(8) . . ?
C532 C533 H53E 110.1 . . ?
C534 C533 H53E 110.1 . . ?
C532 C533 H53F 110.1 . . ?
C534 C533 H53F 110.1 . . ?
H53E C533 H53F 108.4 . . ?
C533 C534 H53G 109.5 . . ?
C533 C534 H53H 109.5 . . ?
H53G C534 H53H 109.5 . . ?
C533 C534 H53I 109.5 . . ?
H53G C534 H53I 109.5 . . ?
H53H C534 H53I 109.5 . . ?
N5 C541 C542 118.0(9) . . ?
N5 C541 H54A 107.8 . . ?
C542 C541 H54A 107.8 . . ?
N5 C541 H54B 107.8 . . ?
C542 C541 H54B 107.8 . . ?
H54A C541 H54B 107.1 . . ?
C541 C542 C543 108.8(7) . . ?
C541 C542 H54C 109.9 . . ?
C543 C542 H54C 109.9 . . ?
C541 C542 H54D 109.9 . . ?
C543 C542 H54D 109.9 . . ?
H54C C542 H54D 108.3 . . ?
C544 C543 C542 112.6(9) . . ?
C544 C543 H54E 109.1 . . ?
C542 C543 H54E 109.1 . . ?
C544 C543 H54F 109.1 . . ?
C542 C543 H54F 109.1 . . ?
H54E C543 H54F 107.8 . . ?
C543 C544 H54G 109.5 . . ?
C543 C544 H54H 109.5 . . ?
H54G C544 H54H 109.5 . . ?
C543 C544 H54I 109.5 . . ?
H54G C544 H54I 109.5 . . ?
H54H C544 H54I 109.5 . . ?
C2K C1K Cl1K 112.1(7) . . ?
C2K C1K H1K1 109.2 . . ?
Cl1K C1K H1K1 109.2 . . ?
C2K C1K H1K2 109.2 . . ?
Cl1K C1K H1K2 109.2 . . ?
H1K1 C1K H1K2 107.9 . . ?
C1K C2K Cl2K 112.0(8) . . ?
C1K C2K H2K1 109.2 . . ?
Cl2K C2K H2K1 109.2 . . ?
C1K C2K H2K2 109.2 . . ?
Cl2K C2K H2K2 109.2 . . ?
H2K1 C2K H2K2 107.9 . . ?
C4L C3L Cl3L 109.9(17) . . ?
C4L C3L H3L1 109.7 . . ?
Cl3L C3L H3L1 109.7 . . ?
C4L C3L H3L2 109.7 . . ?
Cl3L C3L H3L2 109.7 . . ?
H3L1 C3L H3L2 108.2 . . ?
C3L C4L Cl4L 115.8(17) . . ?
C3L C4L H4L1 108.3 . . ?
Cl4L C4L H4L1 108.3 . . ?
C3L C4L H4L2 108.3 . . ?
Cl4L C4L H4L2 108.3 . . ?
H4L1 C4L H4L2 107.4 . . ?
C5M C5M Cl5M 123(2) 2_566 . ?
C5M C5M H5M1 106.5 2_566 . ?
Cl5M C5M H5M1 106.5 . . ?
C5M C5M H5M2 106.5 2_566 . ?
Cl5M C5M H5M2 106.5 . . ?
H5M1 C5M H5M2 106.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.532(4) . ?
P1 O5 1.536(4) . ?
P1 O6 1.542(5) . ?
P1 O7 1.565(4) . ?
P2 O104 1.517(4) . ?
P2 O106 1.539(4) . ?
P2 O105 1.545(4) . ?
P2 O107 1.562(4) . ?
Mo1 O23 1.687(4) . ?
Mo1 O14 1.794(4) . ?
Mo1 O13 1.853(5) . ?
Mo1 O8 1.882(4) . ?
Mo1 N11A 2.299(5) . ?
Mo1 O4 2.439(4) . ?
Mo2 O24 1.699(5) . ?
Mo2 O1 1.725(4) . ?
Mo2 O9 1.922(4) . ?
Mo2 O8 1.947(4) . ?
Mo2 O15 2.233(4) . ?
Mo2 O4 2.314(4) . ?
Mo3 O25 1.713(4) . ?
Mo3 O16 1.786(4) . ?
Mo3 O9 1.856(4) . ?
Mo3 O10 1.871(4) . ?
Mo3 N11B 2.284(5) . ?
Mo3 O5 2.403(4) . ?
Mo4 O26 1.706(4) . ?
Mo4 O2 1.727(4) . ?
Mo4 O11 1.925(4) . ?
Mo4 O10 1.948(4) . ?
Mo4 O17 2.245(4) . ?
Mo4 O5 2.311(4) . ?
Mo5 O27 1.699(4) . ?
Mo5 O18 1.792(4) . ?
Mo5 O11 1.874(4) . ?
Mo5 O12 1.878(5) . ?
Mo5 N11C 2.280(5) . ?
Mo5 O6 2.385(4) . ?
Mo6 O28 1.708(5) . ?
Mo6 O3 1.712(5) . ?
Mo6 O13 1.918(4) . ?
Mo6 O12 1.966(4) . ?
Mo6 O19 2.236(4) . ?
Mo6 O6 2.332(4) . ?
Mo7 O29 1.692(4) . ?
Mo7 O15 1.785(4) . ?
Mo7 O20 1.857(4) . ?
Mo7 O22 2.003(4) . ?
Mo7 O14 2.064(4) . ?
Mo7 O7 2.421(4) . ?
Mo8 O30 1.702(4) . ?
Mo8 O17 1.762(4) . ?
Mo8 O21 1.795(5) . ?
Mo8 O20 2.042(4) . ?
Mo8 O16 2.083(4) . ?
Mo8 O7 2.423(4) . ?
Mo9 O31 1.708(4) . ?
Mo9 O19 1.769(4) . ?
Mo9 O22 1.819(4) . ?
Mo9 O21 2.063(5) . ?
Mo9 O18 2.069(4) . ?
Mo9 O7 2.438(4) . ?
Mo11 O123 1.692(4) . ?
Mo11 O114 1.798(4) . ?
Mo11 O113 1.837(5) . ?
Mo11 O108 1.885(5) . ?
Mo11 N21A 2.302(5) . ?
Mo11 O104 2.431(4) . ?
Mo12 O124 1.694(5) . ?
Mo12 O101 1.731(4) . ?
Mo12 O109 1.919(4) . ?
Mo12 O108 1.958(4) . ?
Mo12 O115 2.248(4) . ?
Mo12 O104 2.355(4) . ?
Mo13 O125 1.700(4) . ?
Mo13 O116 1.794(4) . ?
Mo13 O109 1.844(4) . ?
Mo13 O110 1.897(4) . ?
Mo13 N21B 2.268(5) . ?
Mo13 O105 2.382(4) . ?
Mo14 O126 1.709(4) . ?
Mo14 O102 1.728(4) . ?
Mo14 O111 1.917(4) . ?
Mo14 O110 1.946(4) . ?
Mo14 O117 2.224(4) . ?
Mo14 O105 2.329(4) . ?
Mo15 O127 1.697(5) . ?
Mo15 O118 1.788(4) . ?
Mo15 O111 1.861(4) . ?
Mo15 O112 1.889(5) . ?
Mo15 N21C 2.298(5) . ?
Mo15 O106 2.363(4) . ?
Mo16 O128 1.695(5) . ?
Mo16 O103 1.726(5) . ?
Mo16 O113 1.921(5) . ?
Mo16 O112 1.954(5) . ?
Mo16 O119 2.223(4) . ?
Mo16 O106 2.355(4) . ?
Mo17 O129 1.701(4) . ?
Mo17 O115 1.777(5) . ?
Mo17 O120 1.826(4) . ?
Mo17 O122 2.045(5) . ?
Mo17 O114 2.082(4) . ?
Mo17 O107 2.422(4) . ?
Mo18 O130 1.706(4) . ?
Mo18 O117 1.774(4) . ?
Mo18 O121 1.805(5) . ?
Mo18 O120 2.059(4) . ?
Mo18 O116 2.065(4) . ?
Mo18 O107 2.433(4) . ?
Mo19 O131 1.700(5) . ?
Mo19 O119 1.783(4) . ?
Mo19 O122 1.820(5) . ?
Mo19 O121 2.043(4) . ?
Mo19 O118 2.090(4) . ?
Mo19 O107 2.454(4) . ?
C1A N3A 1.334(8) . ?
C1A N1A 1.346(8) . ?
C1A N12A 1.383(7) . ?
N1A C2A 1.330(7) . ?
C2A N2A 1.337(8) . ?
C2A N22A 1.407(7) . ?
N2A C3A 1.331(8) . ?
C3A N3A 1.335(7) . ?
C3A N32A 1.384(8) . ?
C11A N11A 1.297(8) . ?
C11A N12A 1.381(7) . ?
C11A H11A 0.9500 . ?
N11A C12A 1.402(9) . ?
C12A C13A 1.354(9) . ?
C12A H12A 0.9500 . ?
C13A N12A 1.395(8) . ?
C13A H13A 0.9500 . ?
C21A N21A 1.327(8) . ?
C21A N22A 1.348(7) . ?
C21A H21A 0.9500 . ?
N21A C22A 1.392(8) . ?
C22A C23A 1.362(9) . ?
C22A H22A 0.9500 . ?
C23A N22A 1.408(8) . ?
C23A H23A 0.9500 . ?
C31A C32X 1.311(10) . ?
C31A N31A 1.311(10) . ?
C31A N32A 1.398(8) . ?
C31A H31A 0.9500 . ?
N31A C32A 1.399(11) . ?
C32A C33A 1.328(10) . ?
C32A H32A 0.9500 . ?
C32X N31X 1.399(11) . ?
C32X H32X 0.9500 . ?
N31X C33A 1.328(10) . ?
C33A N32A 1.395(8) . ?
C33A H33A 0.9500 . ?
C1B N1B 1.328(8) . ?
C1B N3B 1.335(8) . ?
C1B N12B 1.405(8) . ?
N1B C2B 1.336(8) . ?
C2B N2B 1.338(8) . ?
C2B N22B 1.407(7) . ?
N2B C3B 1.331(8) . ?
C3B N32B 1.349(8) . ?
C3B N3B 1.351(8) . ?
C11B N11B 1.314(8) . ?
C11B N12B 1.355(7) . ?
C11B H11B 0.9500 . ?
N11B C12B 1.384(9) . ?
C12B C13B 1.353(10) . ?
C12B H12B 0.9500 . ?
C13B N12B 1.369(9) . ?
C13B H13B 0.9500 . ?
C21B N21B 1.305(7) . ?
C21B N22B 1.355(7) . ?
C21B H21B 0.9500 . ?
N21B C22B 1.377(9) . ?
C22B C23B 1.339(9) . ?
C22B H22B 0.9500 . ?
C23B N22B 1.396(9) . ?
C23B H23B 0.9500 . ?
C31B C32Y 1.352(12) . ?
C31B N31B 1.352(12) . ?
C31B N32B 1.440(11) . ?
C31B H31B 0.9500 . ?
N31B C32B 1.406(13) . ?
C32B C33B 1.354(13) . ?
C32B H32B 0.9500 . ?
C32Y N31Y 1.406(13) . ?
C32Y H32Y 0.9500 . ?
N31Y C33B 1.354(13) . ?
C33B N32B 1.442(11) . ?
C33B H33B 0.9500 . ?
C1C N3C 1.310(8) . ?
C1C N1C 1.332(8) . ?
C1C N12C 1.387(7) . ?
N1C C2C 1.327(7) . ?
C2C N2C 1.326(8) . ?
C2C N22C 1.391(8) . ?
N2C C3C 1.338(8) . ?
C3C N3C 1.336(8) . ?
C3C N32C 1.390(8) . ?
C11C N11C 1.315(8) . ?
C11C N12C 1.373(8) . ?
C11C H11C 0.9500 . ?
N11C C12C 1.368(9) . ?
C12C C13C 1.353(9) . ?
C12C H12C 0.9500 . ?
C13C N12C 1.389(8) . ?
C13C H13C 0.9500 . ?
C21C N21C 1.301(8) . ?
C21C N22C 1.366(8) . ?
C21C H21C 0.9500 . ?
N21C C22C 1.392(9) . ?
C22C C23C 1.345(9) . ?
C22C H22C 0.9500 . ?
C23C N22C 1.396(8) . ?
C23C H23C 0.9500 . ?
C31C C32Z 1.345(9) . ?
C31C N31C 1.345(9) . ?
C31C N32C 1.382(8) . ?
C31C H31C 0.9500 . ?
N31C C32C 1.400(9) . ?
C32C C33C 1.295(9) . ?
C32C H32C 0.9500 . ?
C32Z N31Z 1.400(9) . ?
C32Z H32Z 0.9500 . ?
N31Z C33C 1.295(9) . ?
C33C N32C 1.399(8) . ?
C33C H33C 0.9500 . ?
N1 C121 1.506(11) . ?
N1 C131 1.518(10) . ?
N1 C111 1.521(8) . ?
N1 C141 1.536(9) . ?
C111 C112 1.519(11) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.486(10) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.507(11) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C121 C122 1.522(12) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C123 1.520(13) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.504(16) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C131 C132 1.504(11) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 C133 1.509(16) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C133 C134 1.56(2) . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C141 C142 1.531(17) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.515(13) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.532(19) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C221 1.517(11) . ?
N2 C231 1.538(13) . ?
N2 C241 1.541(11) . ?
N2 C211 1.541(10) . ?
C211 C212 1.495(11) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.511(12) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.503(12) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C221 C222 1.500(12) . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C222 C223 1.513(14) . ?
C222 H22F 0.9900 . ?
C222 H22G 0.9900 . ?
C223 C224 1.505(14) . ?
C223 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C224 H22L 0.9800 . ?
C231 C232 1.493(16) . ?
C231 H23D 0.9900 . ?
C231 H23E 0.9900 . ?
C232 C233 1.514(17) . ?
C232 H23F 0.9900 . ?
C232 H23G 0.9900 . ?
C233 C234 1.53(2) . ?
C233 H23H 0.9900 . ?
C233 H23I 0.9900 . ?
C234 H23J 0.9800 . ?
C234 H23K 0.9800 . ?
C234 H23L 0.9800 . ?
C241 C242 1.533(9) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.554(9) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.538(9) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C321 1.487(12) . ?
N3 C331 1.495(10) . ?
N3 C311 1.497(10) . ?
N3 C341 1.502(11) . ?
C311 C312 1.543(9) . ?
C311 C315 1.545(9) . ?
C311 H31D 0.9900 . ?
C311 H31E 0.9900 . ?
C311 H31F 0.9900 . ?
C311 H31G 0.9900 . ?
C312 C313 1.536(9) . ?
C312 H31H 0.9900 . ?
C312 H31I 0.9900 . ?
C313 C314 1.530(10) . ?
C313 H31J 0.9900 . ?
C313 H31K 0.9900 . ?
C314 H31L 0.9800 . ?
C314 H31M 0.9800 . ?
C314 H31N 0.9800 . ?
C315 C316 1.530(9) . ?
C315 H31O 0.9900 . ?
C315 H31P 0.9900 . ?
C316 C317 1.534(9) . ?
C316 H31Q 0.9900 . ?
C316 H31R 0.9900 . ?
C317 H31S 0.9800 . ?
C317 H31T 0.9800 . ?
C317 H31U 0.9800 . ?
C321 C322 1.527(16) . ?
C321 H32D 0.9900 . ?
C321 H32E 0.9900 . ?
C322 C323 1.513(17) . ?
C322 H32F 0.9900 . ?
C322 H32G 0.9900 . ?
C323 C324 1.536(9) . ?
C323 H32H 0.9900 . ?
C323 H32I 0.9900 . ?
C324 H32J 0.9800 . ?
C324 H32K 0.9800 . ?
C324 H32L 0.9800 . ?
C333 C334 1.532(9) . ?
C333 C332 1.536(8) . ?
C333 H33D 0.9900 . ?
C333 H33E 0.9900 . ?
C334 H33F 0.9800 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C331 C332 1.541(8) . ?
C331 H33I 0.9900 . ?
C331 H33J 0.9900 . ?
C332 H33K 0.9900 . ?
C332 H33L 0.9900 . ?
C341 C342 1.525(8) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.555(9) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.570(9) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
N4 C411 1.487(12) . ?
N4 C431 1.508(12) . ?
N4 C441 1.521(11) . ?
N4 C421 1.548(12) . ?
C411 C412 1.543(8) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?
C412 C413 1.522(9) . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
C413 C414 1.538(9) . ?
C413 H41E 0.9900 . ?
C413 H41F 0.9900 . ?
C414 H41G 0.9800 . ?
C414 H41H 0.9800 . ?
C414 H41I 0.9800 . ?
C421 C422 1.521(14) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.448(17) . ?
C422 H42C 0.9900 . ?
C422 H42D 0.9900 . ?
C423 C424 1.532(9) . ?
C423 H42E 0.9900 . ?
C423 H42F 0.9900 . ?
C424 H42G 0.9800 . ?
C424 H42H 0.9800 . ?
C424 H42I 0.9800 . ?
C431 C432 1.529(8) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.527(9) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.543(9) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 H43G 0.9800 . ?
C434 H43H 0.9800 . ?
C434 H43I 0.9800 . ?
C441 C442 1.523(14) . ?
C441 H44A 0.9900 . ?
C441 H44B 0.9900 . ?
C442 C443 1.505(17) . ?
C442 H44C 0.9900 . ?
C442 H44D 0.9900 . ?
C443 C444 1.493(18) . ?
C443 H44E 0.9900 . ?
C443 H44F 0.9900 . ?
C444 H44G 0.9800 . ?
C444 H44H 0.9800 . ?
C444 H44I 0.9800 . ?
N5 C541 1.461(12) . ?
N5 C531 1.477(12) . ?
N5 C511 1.490(12) . ?
N5 C521 1.558(13) . ?
C511 C512 1.574(8) . ?
C511 H51A 0.9900 . ?
C511 H51B 0.9900 . ?
C512 C513 1.518(9) . ?
C512 H51C 0.9900 . ?
C512 H51D 0.9900 . ?
C513 C514 1.506(9) . ?
C513 H51E 0.9900 . ?
C513 H51F 0.9900 . ?
C514 H51G 0.9800 . ?
C514 H51H 0.9800 . ?
C514 H51I 0.9800 . ?
C521 C522 1.584(17) . ?
C521 H52A 0.9900 . ?
C521 H52B 0.9900 . ?
C522 C523 1.483(17) . ?
C522 H52C 0.9900 . ?
C522 H52D 0.9900 . ?
C523 C524 1.517(19) . ?
C523 H52E 0.9900 . ?
C523 H52F 0.9900 . ?
C524 H52G 0.9800 . ?
C524 H52H 0.9800 . ?
C524 H52I 0.9800 . ?
C531 C532 1.536(8) . ?
C531 H53A 0.9900 . ?
C531 H53B 0.9900 . ?
C532 C533 1.549(8) . ?
C532 H53C 0.9900 . ?
C532 H53D 0.9900 . ?
C533 C534 1.558(9) . ?
C533 H53E 0.9900 . ?
C533 H53F 0.9900 . ?
C534 H53G 0.9800 . ?
C534 H53H 0.9800 . ?
C534 H53I 0.9800 . ?
C541 C542 1.528(8) . ?
C541 H54A 0.9900 . ?
C541 H54B 0.9900 . ?
C542 C543 1.547(9) . ?
C542 H54C 0.9900 . ?
C542 H54D 0.9900 . ?
C543 C544 1.515(9) . ?
C543 H54E 0.9900 . ?
C543 H54F 0.9900 . ?
C544 H54G 0.9800 . ?
C544 H54H 0.9800 . ?
C544 H54I 0.9800 . ?
C1K C2K 1.511(8) . ?
C1K Cl1K 1.759(9) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K Cl2K 1.767(11) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
C3L C4L 1.542(10) . ?
C3L Cl3L 1.77(2) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L Cl4L 1.799(10) . ?
C4L H4L1 0.9900 . ?
C4L H4L2 0.9900 . ?
C5M C5M 1.535(10) 2_566 ?
C5M Cl5M 1.748(19) . ?
C5M H5M1 0.9900 . ?
C5M H5M2 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O4 Mo2 -47.6(3) . . . . ?
O6 P1 O4 Mo2 -168.6(2) . . . . ?
O7 P1 O4 Mo2 71.7(3) . . . . ?
O5 P1 O4 Mo1 -174.2(2) . . . . ?
O6 P1 O4 Mo1 64.7(3) . . . . ?
O7 P1 O4 Mo1 -55.0(3) . . . . ?
O4 P1 O5 Mo4 -166.7(3) . . . . ?
O6 P1 O5 Mo4 -45.5(3) . . . . ?
O7 P1 O5 Mo4 74.0(3) . . . . ?
O4 P1 O5 Mo3 66.4(3) . . . . ?
O6 P1 O5 Mo3 -172.5(2) . . . . ?
O7 P1 O5 Mo3 -53.0(3) . . . . ?
O4 P1 O6 Mo6 -46.3(3) . . . . ?
O5 P1 O6 Mo6 -167.3(2) . . . . ?
O7 P1 O6 Mo6 73.3(3) . . . . ?
O4 P1 O6 Mo5 -174.3(2) . . . . ?
O5 P1 O6 Mo5 64.6(3) . . . . ?
O7 P1 O6 Mo5 -54.7(3) . . . . ?
O4 P1 O7 Mo7 -8.6(4) . . . . ?
O5 P1 O7 Mo7 111.3(3) . . . . ?
O6 P1 O7 Mo7 -128.8(3) . . . . ?
O4 P1 O7 Mo8 -131.3(3) . . . . ?
O5 P1 O7 Mo8 -11.5(3) . . . . ?
O6 P1 O7 Mo8 108.5(3) . . . . ?
O4 P1 O7 Mo9 110.8(3) . . . . ?
O5 P1 O7 Mo9 -129.4(2) . . . . ?
O6 P1 O7 Mo9 -9.5(3) . . . . ?
O23 Mo1 O8 Mo2 171.7(3) . . . . ?
O14 Mo1 O8 Mo2 66.7(3) . . . . ?
O13 Mo1 O8 Mo2 -49.4(5) . . . . ?
N11A Mo1 O8 Mo2 -102.8(3) . . . . ?
O4 Mo1 O8 Mo2 -16.1(2) . . . . ?
O25 Mo3 O9 Mo2 -178.6(8) . . . . ?
O16 Mo3 O9 Mo2 -71.8(8) . . . . ?
O10 Mo3 O9 Mo2 42.4(10) . . . . ?
N11B Mo3 O9 Mo2 96.5(8) . . . . ?
O5 Mo3 O9 Mo2 15.2(8) . . . . ?
O25 Mo3 O10 Mo4 -176.2(2) . . . . ?
O16 Mo3 O10 Mo4 77.6(3) . . . . ?
O9 Mo3 O10 Mo4 -37.0(5) . . . . ?
N11B Mo3 O10 Mo4 -90.5(3) . . . . ?
O5 Mo3 O10 Mo4 -8.7(2) . . . . ?
O27 Mo5 O11 Mo4 -149.9(7) . . . . ?
O18 Mo5 O11 Mo4 -44.6(7) . . . . ?
O12 Mo5 O11 Mo4 73.0(8) . . . . ?
N11C Mo5 O11 Mo4 121.6(7) . . . . ?
O6 Mo5 O11 Mo4 39.8(6) . . . . ?
O27 Mo5 O12 Mo6 -178.2(3) . . . . ?
O18 Mo5 O12 Mo6 77.6(3) . . . . ?
O11 Mo5 O12 Mo6 -40.8(5) . . . . ?
N11C Mo5 O12 Mo6 -90.0(3) . . . . ?
O6 Mo5 O12 Mo6 -6.4(2) . . . . ?
O23 Mo1 O13 Mo6 -174.3(7) . . . . ?
O14 Mo1 O13 Mo6 -68.5(8) . . . . ?
O8 Mo1 O13 Mo6 47.2(9) . . . . ?
N11A Mo1 O13 Mo6 101.3(8) . . . . ?
O4 Mo1 O13 Mo6 16.0(7) . . . . ?
O23 Mo1 O14 Mo7 -147.2(4) . . . . ?
O13 Mo1 O14 Mo7 106.5(4) . . . . ?
O8 Mo1 O14 Mo7 -43.4(4) . . . . ?
N11A Mo1 O14 Mo7 35.9(13) . . . . ?
O4 Mo1 O14 Mo7 25.1(4) . . . . ?
O29 Mo7 O15 Mo2 -135.9(4) . . . . ?
O20 Mo7 O15 Mo2 119.1(4) . . . . ?
O22 Mo7 O15 Mo2 8.3(7) . . . . ?
O14 Mo7 O15 Mo2 -37.3(4) . . . . ?
O7 Mo7 O15 Mo2 46.0(4) . . . . ?
O25 Mo3 O16 Mo8 -148.6(3) . . . . ?
O9 Mo3 O16 Mo8 107.0(4) . . . . ?
O10 Mo3 O16 Mo8 -45.5(4) . . . . ?
N11B Mo3 O16 Mo8 32.9(11) . . . . ?
O5 Mo3 O16 Mo8 26.5(3) . . . . ?
O30 Mo8 O17 Mo4 -128.8(5) . . . . ?
O21 Mo8 O17 Mo4 125.3(5) . . . . ?
O20 Mo8 O17 Mo4 18.4(8) . . . . ?
O16 Mo8 O17 Mo4 -32.2(5) . . . . ?
O7 Mo8 O17 Mo4 51.0(5) . . . . ?
O27 Mo5 O18 Mo9 -141.2(4) . . . . ?
O11 Mo5 O18 Mo9 113.8(4) . . . . ?
O12 Mo5 O18 Mo9 -39.0(4) . . . . ?
N11C Mo5 O18 Mo9 23.3(12) . . . . ?
O6 Mo5 O18 Mo9 33.9(4) . . . . ?
O31 Mo9 O19 Mo6 -135.2(5) . . . . ?
O22 Mo9 O19 Mo6 117.9(5) . . . . ?
O21 Mo9 O19 Mo6 11.7(8) . . . . ?
O18 Mo9 O19 Mo6 -35.7(5) . . . . ?
O7 Mo9 O19 Mo6 45.7(5) . . . . ?
O29 Mo7 O20 Mo8 166.2(3) . . . . ?
O15 Mo7 O20 Mo8 -86.5(3) . . . . ?
O22 Mo7 O20 Mo8 66.2(3) . . . . ?
O14 Mo7 O20 Mo8 12.8(6) . . . . ?
O7 Mo7 O20 Mo8 -3.2(2) . . . . ?
O30 Mo8 O21 Mo9 170.6(3) . . . . ?
O17 Mo8 O21 Mo9 -82.5(3) . . . . ?
O20 Mo8 O21 Mo9 71.5(3) . . . . ?
O16 Mo8 O21 Mo9 23.7(6) . . . . ?
O7 Mo8 O21 Mo9 0.1(2) . . . . ?
O31 Mo9 O22 Mo7 160.3(3) . . . . ?
O19 Mo9 O22 Mo7 -93.0(3) . . . . ?
O21 Mo9 O22 Mo7 62.8(3) . . . . ?
O18 Mo9 O22 Mo7 4.2(7) . . . . ?
O7 Mo9 O22 Mo7 -7.4(3) . . . . ?
O106 P2 O104 Mo12 169.1(3) . . . . ?
O105 P2 O104 Mo12 47.4(3) . . . . ?
O107 P2 O104 Mo12 -71.0(3) . . . . ?
O106 P2 O104 Mo11 -64.3(3) . . . . ?
O105 P2 O104 Mo11 174.0(2) . . . . ?
O107 P2 O104 Mo11 55.5(3) . . . . ?
O104 P2 O105 Mo14 166.9(2) . . . . ?
O106 P2 O105 Mo14 44.8(3) . . . . ?
O107 P2 O105 Mo14 -74.0(3) . . . . ?
O104 P2 O105 Mo13 -65.3(3) . . . . ?
O106 P2 O105 Mo13 172.7(2) . . . . ?
O107 P2 O105 Mo13 53.8(3) . . . . ?
O104 P2 O106 Mo16 46.3(3) . . . . ?
O105 P2 O106 Mo16 167.9(3) . . . . ?
O107 P2 O106 Mo16 -73.7(3) . . . . ?
O104 P2 O106 Mo15 175.2(2) . . . . ?
O105 P2 O106 Mo15 -63.2(3) . . . . ?
O107 P2 O106 Mo15 55.2(3) . . . . ?
O104 P2 O107 Mo17 8.6(3) . . . . ?
O106 P2 O107 Mo17 129.6(3) . . . . ?
O105 P2 O107 Mo17 -110.8(3) . . . . ?
O104 P2 O107 Mo18 130.9(3) . . . . ?
O106 P2 O107 Mo18 -108.2(3) . . . . ?
O105 P2 O107 Mo18 11.5(3) . . . . ?
O104 P2 O107 Mo19 -111.0(3) . . . . ?
O106 P2 O107 Mo19 9.9(3) . . . . ?
O105 P2 O107 Mo19 129.5(2) . . . . ?
O123 Mo11 O108 Mo12 -172.4(3) . . . . ?
O114 Mo11 O108 Mo12 -67.9(3) . . . . ?
O113 Mo11 O108 Mo12 48.6(5) . . . . ?
N21A Mo11 O108 Mo12 100.7(3) . . . . ?
O104 Mo11 O108 Mo12 15.0(2) . . . . ?
O125 Mo13 O109 Mo12 179.5(8) . . . . ?
O116 Mo13 O109 Mo12 73.5(8) . . . . ?
O110 Mo13 O109 Mo12 -39.8(10) . . . . ?
N21B Mo13 O109 Mo12 -94.2(8) . . . . ?
O105 Mo13 O109 Mo12 -13.2(8) . . . . ?
O125 Mo13 O110 Mo14 177.2(2) . . . . ?
O116 Mo13 O110 Mo14 -77.9(3) . . . . ?
O109 Mo13 O110 Mo14 36.1(5) . . . . ?
N21B Mo13 O110 Mo14 90.1(3) . . . . ?
O105 Mo13 O110 Mo14 8.3(2) . . . . ?
O127 Mo15 O111 Mo14 154.1(7) . . . . ?
O118 Mo15 O111 Mo14 47.4(7) . . . . ?
O112 Mo15 O111 Mo14 -70.8(8) . . . . ?
N21C Mo15 O111 Mo14 -119.1(7) . . . . ?
O106 Mo15 O111 Mo14 -37.3(7) . . . . ?
O127 Mo15 O112 Mo16 178.6(3) . . . . ?
O118 Mo15 O112 Mo16 -76.5(3) . . . . ?
O111 Mo15 O112 Mo16 42.8(5) . . . . ?
N21C Mo15 O112 Mo16 91.5(3) . . . . ?
O106 Mo15 O112 Mo16 8.0(2) . . . . ?
O123 Mo11 O113 Mo16 171.7(8) . . . . ?
O114 Mo11 O113 Mo16 66.4(8) . . . . ?
O108 Mo11 O113 Mo16 -49.8(10) . . . . ?
N21A Mo11 O113 Mo16 -102.9(8) . . . . ?
O104 Mo11 O113 Mo16 -18.2(8) . . . . ?
O123 Mo11 O114 Mo17 144.9(4) . . . . ?
O113 Mo11 O114 Mo17 -109.0(4) . . . . ?
O108 Mo11 O114 Mo17 42.3(4) . . . . ?
N21A Mo11 O114 Mo17 -41.9(13) . . . . ?
O104 Mo11 O114 Mo17 -27.0(4) . . . . ?
O129 Mo17 O115 Mo12 137.4(4) . . . . ?
O120 Mo17 O115 Mo12 -117.0(4) . . . . ?
O122 Mo17 O115 Mo12 -5.8(8) . . . . ?
O114 Mo17 O115 Mo12 38.9(4) . . . . ?
O107 Mo17 O115 Mo12 -43.1(4) . . . . ?
O125 Mo13 O116 Mo18 146.4(3) . . . . ?
O109 Mo13 O116 Mo18 -108.7(4) . . . . ?
O110 Mo13 O116 Mo18 45.2(4) . . . . ?
N21B Mo13 O116 Mo18 -29.0(11) . . . . ?
O105 Mo13 O116 Mo18 -26.9(3) . . . . ?
O130 Mo18 O117 Mo14 127.0(5) . . . . ?
O121 Mo18 O117 Mo14 -125.8(5) . . . . ?
O120 Mo18 O117 Mo14 -20.1(8) . . . . ?
O116 Mo18 O117 Mo14 30.5(5) . . . . ?
O107 Mo18 O117 Mo14 -51.9(5) . . . . ?
O127 Mo15 O118 Mo19 142.1(4) . . . . ?
O111 Mo15 O118 Mo19 -112.1(4) . . . . ?
O112 Mo15 O118 Mo19 41.5(4) . . . . ?
N21C Mo15 O118 Mo19 -20.6(11) . . . . ?
O106 Mo15 O118 Mo19 -31.2(4) . . . . ?
O131 Mo19 O119 Mo16 131.9(5) . . . . ?
O122 Mo19 O119 Mo16 -121.4(5) . . . . ?
O121 Mo19 O119 Mo16 -13.3(8) . . . . ?
O118 Mo19 O119 Mo16 33.4(5) . . . . ?
O107 Mo19 O119 Mo16 -47.9(5) . . . . ?
O129 Mo17 O120 Mo18 -165.7(3) . . . . ?
O115 Mo17 O120 Mo18 87.0(3) . . . . ?
O122 Mo17 O120 Mo18 -68.5(3) . . . . ?
O114 Mo17 O120 Mo18 -14.2(6) . . . . ?
O107 Mo17 O120 Mo18 3.1(2) . . . . ?
O130 Mo18 O121 Mo19 -166.1(3) . . . . ?
O117 Mo18 O121 Mo19 84.8(3) . . . . ?
O120 Mo18 O121 Mo19 -69.0(3) . . . . ?
O116 Mo18 O121 Mo19 -18.2(6) . . . . ?
O107 Mo18 O121 Mo19 2.1(2) . . . . ?
O131 Mo19 O122 Mo17 -165.6(3) . . . . ?
O119 Mo19 O122 Mo17 86.5(3) . . . . ?
O121 Mo19 O122 Mo17 -67.6(3) . . . . ?
O118 Mo19 O122 Mo17 -14.3(6) . . . . ?
O107 Mo19 O122 Mo17 3.1(2) . . . . ?
N3A C1A N1A C2A -0.4(8) . . . . ?
N12A C1A N1A C2A -179.0(5) . . . . ?
C1A N1A C2A N2A -0.4(8) . . . . ?
C1A N1A C2A N22A 177.0(5) . . . . ?
N1A C2A N2A C3A 0.9(9) . . . . ?
N22A C2A N2A C3A -176.6(5) . . . . ?
C2A N2A C3A N3A -0.6(8) . . . . ?
C2A N2A C3A N32A 176.1(5) . . . . ?
N1A C1A N3A C3A 0.7(8) . . . . ?
N12A C1A N3A C3A 179.2(5) . . . . ?
N2A C3A N3A C1A -0.1(8) . . . . ?
N32A C3A N3A C1A -176.8(5) . . . . ?
N12A C11A N11A C12A 0.2(7) . . . . ?
N12A C11A N11A Mo1 175.8(4) . . . . ?
C11A N11A C12A C13A -1.0(8) . . . . ?
Mo1 N11A C12A C13A -176.9(5) . . . . ?
N11A C12A C13A N12A 1.4(8) . . . . ?
N11A C11A N12A C1A -178.3(5) . . . . ?
N11A C11A N12A C13A 0.7(7) . . . . ?
N3A C1A N12A C11A 1.0(8) . . . . ?
N1A C1A N12A C11A 179.7(5) . . . . ?
N3A C1A N12A C13A -177.7(6) . . . . ?
N1A C1A N12A C13A 1.0(9) . . . . ?
C12A C13A N12A C11A -1.3(7) . . . . ?
C12A C13A N12A C1A 177.6(6) . . . . ?
N22A C21A N21A C22A -0.2(7) . . . . ?
N22A C21A N21A Mo11 -177.1(4) . . . . ?
C21A N21A C22A C23A 0.4(7) . . . . ?
Mo11 N21A C22A C23A 177.3(4) . . . . ?
N21A C22A C23A N22A -0.4(7) . . . . ?
N21A C21A N22A C2A 173.6(5) . . . . ?
N21A C21A N22A C23A 0.0(7) . . . . ?
N1A C2A N22A C21A 178.9(5) . . . . ?
N2A C2A N22A C21A -3.3(8) . . . . ?
N1A C2A N22A C23A -8.6(9) . . . . ?
N2A C2A N22A C23A 169.2(6) . . . . ?
C22A C23A N22A C21A 0.2(7) . . . . ?
C22A C23A N22A C2A -173.3(6) . . . . ?
N32A C31A N31A C32A -1.2(9) . . . . ?
C31A N31A C32A C33A 1.4(10) . . . . ?
N32A C31A C32X N31X -1.2(9) . . . . ?
C31A C32X N31X C33A 1.4(10) . . . . ?
C32X N31X C33A N32A -1.1(9) . . . . ?
N31A C32A C33A N32A -1.1(9) . . . . ?
N2A C3A N32A C33A -1.1(9) . . . . ?
N3A C3A N32A C33A 176.0(6) . . . . ?
N2A C3A N32A C31A -177.8(6) . . . . ?
N3A C3A N32A C31A -0.7(9) . . . . ?
N31X C33A N32A C3A -176.9(6) . . . . ?
C32A C33A N32A C3A -176.9(6) . . . . ?
N31X C33A N32A C31A 0.3(8) . . . . ?
C32A C33A N32A C31A 0.3(8) . . . . ?
C32X C31A N32A C3A 177.9(6) . . . . ?
N31A C31A N32A C3A 177.9(6) . . . . ?
C32X C31A N32A C33A 0.6(8) . . . . ?
N31A C31A N32A C33A 0.6(8) . . . . ?
N3B C1B N1B C2B -1.5(9) . . . . ?
N12B C1B N1B C2B 178.4(5) . . . . ?
C1B N1B C2B N2B 0.9(9) . . . . ?
C1B N1B C2B N22B -177.8(5) . . . . ?
N1B C2B N2B C3B 0.1(9) . . . . ?
N22B C2B N2B C3B 178.9(5) . . . . ?
C2B N2B C3B N32B -179.3(5) . . . . ?
C2B N2B C3B N3B -0.8(8) . . . . ?
N1B C1B N3B C3B 1.0(9) . . . . ?
N12B C1B N3B C3B -179.0(5) . . . . ?
N2B C3B N3B C1B 0.4(8) . . . . ?
N32B C3B N3B C1B 178.9(5) . . . . ?
N12B C11B N11B C12B 1.3(7) . . . . ?
N12B C11B N11B Mo3 176.6(4) . . . . ?
C11B N11B C12B C13B -1.1(9) . . . . ?
Mo3 N11B C12B C13B -176.5(5) . . . . ?
N11B C12B C13B N12B 0.5(9) . . . . ?
N11B C11B N12B C13B -1.0(7) . . . . ?
N11B C11B N12B C1B 174.5(5) . . . . ?
C12B C13B N12B C11B 0.3(8) . . . . ?
C12B C13B N12B C1B -175.3(6) . . . . ?
N1B C1B N12B C11B -176.4(5) . . . . ?
N3B C1B N12B C11B 3.6(9) . . . . ?
N1B C1B N12B C13B -1.6(9) . . . . ?
N3B C1B N12B C13B 178.4(6) . . . . ?
N22B C21B N21B C22B -1.7(7) . . . . ?
N22B C21B N21B Mo13 -177.9(4) . . . . ?
C21B N21B C22B C23B 0.9(9) . . . . ?
Mo13 N21B C22B C23B 177.2(6) . . . . ?
N21B C22B C23B N22B 0.3(10) . . . . ?
N21B C21B N22B C23B 1.9(7) . . . . ?
N21B C21B N22B C2B -175.6(5) . . . . ?
C22B C23B N22B C21B -1.2(9) . . . . ?
C22B C23B N22B C2B 176.3(6) . . . . ?
N1B C2B N22B C21B 176.8(6) . . . . ?
N2B C2B N22B C21B -2.1(9) . . . . ?
N1B C2B N22B C23B -0.2(9) . . . . ?
N2B C2B N22B C23B -179.1(6) . . . . ?
N32B C31B N31B C32B -2.7(9) . . . . ?
C31B N31B C32B C33B 1.0(10) . . . . ?
N32B C31B C32Y N31Y -2.7(9) . . . . ?
C31B C32Y N31Y C33B 1.0(10) . . . . ?
C32Y N31Y C33B N32B 1.0(9) . . . . ?
N31B C32B C33B N32B 1.0(9) . . . . ?
N2B C3B N32B C31B 3.1(9) . . . . ?
N3B C3B N32B C31B -175.6(6) . . . . ?
N2B C3B N32B C33B 175.9(6) . . . . ?
N3B C3B N32B C33B -2.7(9) . . . . ?
C32Y C31B N32B C3B 177.5(7) . . . . ?
N31B C31B N32B C3B 177.5(7) . . . . ?
C32Y C31B N32B C33B 3.2(8) . . . . ?
N31B C31B N32B C33B 3.2(8) . . . . ?
N31Y C33B N32B C3B -176.6(7) . . . . ?
C32B C33B N32B C3B -176.6(7) . . . . ?
N31Y C33B N32B C31B -2.5(8) . . . . ?
C32B C33B N32B C31B -2.5(8) . . . . ?
N3C C1C N1C C2C -1.7(9) . . . . ?
N12C C1C N1C C2C -179.8(5) . . . . ?
C1C N1C C2C N2C 0.1(9) . . . . ?
C1C N1C C2C N22C 177.6(5) . . . . ?
N1C C2C N2C C3C 1.0(8) . . . . ?
N22C C2C N2C C3C -176.6(5) . . . . ?
C2C N2C C3C N3C -0.6(8) . . . . ?
C2C N2C C3C N32C 179.3(5) . . . . ?
N1C C1C N3C C3C 2.0(9) . . . . ?
N12C C1C N3C C3C -179.9(5) . . . . ?
N2C C3C N3C C1C -0.7(8) . . . . ?
N32C C3C N3C C1C 179.4(5) . . . . ?
N12C C11C N11C C12C -0.1(7) . . . . ?
N12C C11C N11C Mo5 -175.9(4) . . . . ?
C11C N11C C12C C13C -0.3(8) . . . . ?
Mo5 N11C C12C C13C 175.5(5) . . . . ?
N11C C12C C13C N12C 0.5(8) . . . . ?
N11C C11C N12C C1C -179.8(5) . . . . ?
N11C C11C N12C C13C 0.4(7) . . . . ?
N3C C1C N12C C11C 2.6(8) . . . . ?
N1C C1C N12C C11C -179.0(5) . . . . ?
N3C C1C N12C C13C -177.6(6) . . . . ?
N1C C1C N12C C13C 0.8(9) . . . . ?
C12C C13C N12C C11C -0.6(7) . . . . ?
C12C C13C N12C C1C 179.6(6) . . . . ?
N22C C21C N21C C22C 0.8(7) . . . . ?
N22C C21C N21C Mo15 176.5(4) . . . . ?
C21C N21C C22C C23C -0.6(9) . . . . ?
Mo15 N21C C22C C23C -176.6(5) . . . . ?
N21C C22C C23C N22C 0.2(9) . . . . ?
N21C C21C N22C C2C 179.7(5) . . . . ?
N21C C21C N22C C23C -0.7(7) . . . . ?
N2C C2C N22C C21C -5.5(9) . . . . ?
N1C C2C N22C C21C 176.8(5) . . . . ?
N2C C2C N22C C23C 174.9(6) . . . . ?
N1C C2C N22C C23C -2.9(9) . . . . ?
C22C C23C N22C C21C 0.3(8) . . . . ?
C22C C23C N22C C2C 179.9(6) . . . . ?
N32C C31C N31C C32C -0.5(8) . . . . ?
C31C N31C C32C C33C 0.3(8) . . . . ?
N32C C31C C32Z N31Z -0.5(8) . . . . ?
C31C C32Z N31Z C33C 0.3(8) . . . . ?
C32Z N31Z C33C N32C 0.0(7) . . . . ?
N31C C32C C33C N32C 0.0(7) . . . . ?
C32Z C31C N32C C3C 177.0(6) . . . . ?
N31C C31C N32C C3C 177.0(6) . . . . ?
C32Z C31C N32C C33C 0.4(7) . . . . ?
N31C C31C N32C C33C 0.4(7) . . . . ?
N3C C3C N32C C31C 2.2(9) . . . . ?
N2C C3C N32C C31C -177.8(6) . . . . ?
N3C C3C N32C C33C 178.1(5) . . . . ?
N2C C3C N32C C33C -1.8(8) . . . . ?
N31Z C33C N32C C31C -0.3(7) . . . . ?
C32C C33C N32C C31C -0.3(7) . . . . ?
N31Z C33C N32C C3C -176.9(6) . . . . ?
C32C C33C N32C C3C -176.9(6) . . . . ?
C121 N1 C111 C112 -60.7(8) . . . . ?
C131 N1 C111 C112 178.7(7) . . . . ?
C141 N1 C111 C112 57.7(10) . . . . ?
N1 C111 C112 C113 171.8(7) . . . . ?
C111 C112 C113 C114 178.2(8) . . . . ?
C131 N1 C121 C122 66.6(8) . . . . ?
C111 N1 C121 C122 -51.6(8) . . . . ?
C141 N1 C121 C122 -172.0(7) . . . . ?
N1 C121 C122 C123 -162.1(8) . . . . ?
C121 C122 C123 C124 -175.9(10) . . . . ?
C121 N1 C131 C132 63.8(10) . . . . ?
C111 N1 C131 C132 -175.7(8) . . . . ?
C141 N1 C131 C132 -55.2(10) . . . . ?
N1 C131 C132 C133 -178.0(9) . . . . ?
C131 C132 C133 C134 168.9(11) . . . . ?
C121 N1 C141 C142 -177.7(8) . . . . ?
C131 N1 C141 C142 -56.6(10) . . . . ?
C111 N1 C141 C142 61.8(10) . . . . ?
N1 C141 C142 C143 173.4(9) . . . . ?
C141 C142 C143 C144 -174.6(10) . . . . ?
C221 N2 C211 C212 -178.7(8) . . . . ?
C231 N2 C211 C212 -58.1(9) . . . . ?
C241 N2 C211 C212 58.9(10) . . . . ?
N2 C211 C212 C213 -172.5(8) . . . . ?
C211 C212 C213 C214 178.9(8) . . . . ?
C231 N2 C221 C222 55.8(12) . . . . ?
C241 N2 C221 C222 -62.3(12) . . . . ?
C211 N2 C221 C222 175.8(9) . . . . ?
N2 C221 C222 C223 173.6(10) . . . . ?
C221 C222 C223 C224 178.3(10) . . . . ?
C221 N2 C231 C232 58.6(11) . . . . ?
C241 N2 C231 C232 -179.9(9) . . . . ?
C211 N2 C231 C232 -59.9(10) . . . . ?
N2 C231 C232 C233 174.6(9) . . . . ?
C231 C232 C233 C234 -171.0(11) . . . . ?
C221 N2 C241 C242 -62.8(12) . . . . ?
C231 N2 C241 C242 176.3(9) . . . . ?
C211 N2 C241 C242 57.0(12) . . . . ?
N2 C241 C242 C243 173.0(9) . . . . ?
C241 C242 C243 C244 -101.0(17) . . . . ?
C321 N3 C311 C312 -46.6(15) . . . . ?
C331 N3 C311 C312 -167.5(13) . . . . ?
C341 N3 C311 C312 70.8(14) . . . . ?
C321 N3 C311 C315 -67.4(13) . . . . ?
C331 N3 C311 C315 171.7(12) . . . . ?
C341 N3 C311 C315 50.0(13) . . . . ?
N3 C311 C312 C313 -178.1(15) . . . . ?
C311 C312 C313 C314 -161.5(19) . . . . ?
N3 C311 C315 C316 -166.8(15) . . . . ?
C311 C315 C316 C317 -179.5(17) . . . . ?
C331 N3 C321 C322 60.1(12) . . . . ?
C311 N3 C321 C322 -57.5(12) . . . . ?
C341 N3 C321 C322 -179.0(10) . . . . ?
N3 C321 C322 C323 -172.7(10) . . . . ?
C321 C322 C323 C324 69.5(16) . . . . ?
C321 N3 C331 C332 53.4(13) . . . . ?
C311 N3 C331 C332 174.9(11) . . . . ?
C341 N3 C331 C332 -63.4(13) . . . . ?
C334 C333 C332 C331 173.0(16) . . . . ?
N3 C331 C332 C333 -172.9(12) . . . . ?
C321 N3 C341 C342 174.1(9) . . . . ?
C331 N3 C341 C342 -65.5(11) . . . . ?
C311 N3 C341 C342 52.5(11) . . . . ?
N3 C341 C342 C343 169.9(10) . . . . ?
C341 C342 C343 C344 165.6(12) . . . . ?
C431 N4 C411 C412 -63.7(12) . . . . ?
C441 N4 C411 C412 175.0(10) . . . . ?
C421 N4 C411 C412 54.9(12) . . . . ?
N4 C411 C412 C413 166.4(12) . . . . ?
C411 C412 C413 C414 166.3(14) . . . . ?
C411 N4 C421 C422 54.8(12) . . . . ?
C431 N4 C421 C422 177.2(11) . . . . ?
C441 N4 C421 C422 -64.6(12) . . . . ?
N4 C421 C422 C423 -174.3(12) . . . . ?
C421 C422 C423 C424 -174.9(14) . . . . ?
C411 N4 C431 C432 -60.1(13) . . . . ?
C441 N4 C431 C432 60.3(13) . . . . ?
C421 N4 C431 C432 178.3(11) . . . . ?
N4 C431 C432 C433 170.2(13) . . . . ?
C431 C432 C433 C434 176.0(16) . . . . ?
C411 N4 C441 C442 172.1(10) . . . . ?
C431 N4 C441 C442 49.3(12) . . . . ?
C421 N4 C441 C442 -66.6(12) . . . . ?
N4 C441 C442 C443 172.3(10) . . . . ?
C441 C442 C443 C444 -66.0(15) . . . . ?
C541 N5 C511 C512 64.6(13) . . . . ?
C531 N5 C511 C512 -56.4(13) . . . . ?
C521 N5 C511 C512 -178.4(10) . . . . ?
N5 C511 C512 C513 168.7(10) . . . . ?
C511 C512 C513 C514 -168.1(16) . . . . ?
C541 N5 C521 C522 -54.5(12) . . . . ?
C531 N5 C521 C522 62.3(12) . . . . ?
C511 N5 C521 C522 -175.1(10) . . . . ?
N5 C521 C522 C523 -177.6(11) . . . . ?
C521 C522 C523 C524 176.2(12) . . . . ?
C541 N5 C531 C532 178.5(10) . . . . ?
C511 N5 C531 C532 -56.5(13) . . . . ?
C521 N5 C531 C532 60.4(13) . . . . ?
N5 C531 C532 C533 168.7(10) . . . . ?
C531 C532 C533 C534 -77.5(14) . . . . ?
C531 N5 C541 C542 -174.4(11) . . . . ?
C511 N5 C541 C542 60.6(14) . . . . ?
C521 N5 C541 C542 -53.5(13) . . . . ?
N5 C541 C542 C543 -154.8(11) . . . . ?
C541 C542 C543 C544 -65.2(16) . . . . ?
Cl1K C1K C2K Cl2K -79.4(9) . . . . ?
Cl3L C3L C4L Cl4L 65(2) . . . . ?
