#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210005.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_7210005
loop_
_publ_author_name
'Wang, Wei'
'Yang, Jin'
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
_publ_section_title
;
 Three new inorganic--organic hybrid compounds constructed from two kinds
 of octamolybdate clusters and flexible multidentate N-donor ligand:
 syntheses, structures, electrochemistry, luminescence, and photocatalytic
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5844
_journal_paper_doi               10.1039/c3ce40626a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C60 H61 Cd2 Mo8 N18 O38.50'
_chemical_formula_sum            'C60 H61 Cd2 Mo8 N18 O38.5'
_chemical_formula_weight         2642.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.409(2)
_cell_angle_beta                 108.935(3)
_cell_angle_gamma                106.424(3)
_cell_formula_units_Z            2
_cell_length_a                   16.4725(7)
_cell_length_b                   18.9713(4)
_cell_length_c                   19.2320(5)
_cell_measurement_reflns_used    11254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1789
_cell_measurement_theta_min      2.9246
_cell_volume                     4871.8(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.7946
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.620
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         17089
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+22.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                12093
_reflns_number_total             17089
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40626a.txt
_cod_data_source_block           compound-3
_cod_original_cell_volume        4871.8(3)
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C60 H61 Cd2 Mo8 N18 O38.50'
_cod_database_code               7210005
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.91525(5) 0.31524(4) 0.66549(4) 0.04411(19) Uani 1 1 d .
Cd2 Cd 0.53216(7) 0.29575(6) 0.64122(6) 0.0785(3) Uani 1 1 d D
Mo1 Mo 0.82853(6) 0.08975(5) 0.53430(5) 0.0425(2) Uani 1 1 d .
Mo2 Mo 1.04351(6) 0.08753(4) 0.59139(4) 0.0395(2) Uani 1 1 d .
Mo3 Mo 0.88496(7) -0.08578(5) 0.56223(5) 0.0468(2) Uani 1 1 d .
Mo4 Mo 0.93028(7) 0.12038(5) 0.42120(5) 0.0451(2) Uani 1 1 d .
Mo5 Mo 0.78039(6) 0.35690(4) 0.79419(4) 0.0386(2) Uani 1 1 d .
Mo6 Mo 1.03932(6) 0.50760(4) 0.86553(4) 0.0373(2) Uani 1 1 d .
Mo7 Mo 1.08490(5) 0.46479(4) 1.03445(4) 0.03442(19) Uani 1 1 d .
Mo8 Mo 0.80099(6) 0.34323(4) 0.96011(4) 0.0404(2) Uani 1 1 d .
C1 C 0.6596(8) 0.0259(7) -0.0081(6) 0.057(3) Uani 1 1 d .
C5 C 0.7864(7) 0.1538(6) 0.1031(5) 0.050(2) Uani 1 1 d .
C6 C 0.6976(8) 0.1121(6) 0.0342(6) 0.052(2) Uani 1 1 d .
C43 C 0.8246(9) 0.2469(6) 0.1534(6) 0.057(3) Uani 1 1 d .
H43A H 0.8908 0.2744 0.1666 0.068 Uiso 1 1 calc R
H43B H 0.7884 0.2688 0.1228 0.068 Uiso 1 1 calc R
C44 C 0.8400(8) 0.3350(6) 0.2815(6) 0.055(3) Uani 1 1 d .
C45 C 0.8550(9) 0.4035(7) 0.2683(7) 0.067(3) Uani 1 1 d .
H45 H 0.8517 0.4007 0.2182 0.081 Uiso 1 1 calc R
C46 C 0.8749(10) 0.4765(7) 0.3302(7) 0.074(4) Uani 1 1 d .
H46 H 0.8835 0.5223 0.3203 0.089 Uiso 1 1 calc R
C47 C 0.8828(9) 0.4850(7) 0.4059(7) 0.063(3) Uani 1 1 d .
H47 H 0.8995 0.5358 0.4475 0.076 Uiso 1 1 calc R
C48 C 0.8649(8) 0.4154(7) 0.4177(7) 0.059(3) Uani 1 1 d .
C49 C 0.8470(9) 0.3423(7) 0.3584(6) 0.061(3) Uani 1 1 d .
H49 H 0.8395 0.2969 0.3690 0.074 Uiso 1 1 calc R
C50 C 0.8518(11) 0.4675(8) 0.5497(7) 0.080(4) Uani 1 1 d .
H50 H 0.8371 0.5103 0.5453 0.096 Uiso 1 1 calc R
C51 C 0.8873(8) 0.3665(6) 0.5246(6) 0.054(3) Uani 1 1 d .
H51 H 0.9020 0.3245 0.4999 0.065 Uiso 1 1 calc R
C52 C 0.6423(10) 0.1587(8) 0.0070(7) 0.071(3) Uani 1 1 d .
H52A H 0.6852 0.2101 0.0136 0.085 Uiso 1 1 calc R
H52B H 0.5959 0.1262 -0.0505 0.085 Uiso 1 1 calc R
C53 C 0.6020(11) 0.2528(9) 0.0967(10) 0.089(4) Uani 1 1 d .
C54 C 0.588(3) 0.296(2) 0.050(2) 0.101(7) Uani 0.50 1 d PU
C54' C 0.6286(18) 0.3171(15) 0.0744(16) 0.060(6) Uani 0.50 1 d PU
C55 C 0.6189(16) 0.3855(11) 0.1112(12) 0.128(5) Uani 1 1 d U
C56 C 0.6136(15) 0.4030(12) 0.1825(12) 0.127(4) Uani 1 1 d U
H56 H 0.6125 0.4526 0.2099 0.153 Uiso 1 1 calc R
C57 C 0.6098(14) 0.3475(13) 0.2153(13) 0.125(5) Uani 1 1 d U
C58 C 0.5991(10) 0.2723(9) 0.1703(8) 0.084(4) Uani 1 1 d .
H58 H 0.5896 0.2329 0.1894 0.101 Uiso 1 1 calc R
N13 N 0.8701(7) 0.4181(5) 0.4945(5) 0.057(2) Uani 1 1 d .
N14 N 0.8571(9) 0.4481(6) 0.6092(6) 0.080(3) Uani 1 1 d .
N15 N 0.8808(7) 0.3823(5) 0.5921(5) 0.052(2) Uani 1 1 d .
N16 N 0.6177(11) 0.3688(9) 0.2947(7) 0.151(6) Uani 1 1 d GU
C59 C 0.6140(12) 0.4393(8) 0.3460(10) 0.177(5) Uani 1 1 d GU
H59 H 0.6082 0.4819 0.3338 0.212 Uiso 1 1 calc R
N17 N 0.6206(12) 0.4333(10) 0.4193(9) 0.177(5) Uani 1 1 d GU
N18 N 0.6283(11) 0.3592(11) 0.4132(8) 0.177(5) Uani 1 1 d GU
C60 C 0.6266(11) 0.3193(8) 0.3362(10) 0.157(8) Uani 1 1 d GU
H60 H 0.6305 0.2695 0.3165 0.189 Uiso 1 1 calc R
O5 O 0.8146(7) 0.2586(4) 0.2269(5) 0.077(3) Uani 1 1 d .
O6 O 0.5946(8) 0.1747(6) 0.0579(7) 0.095(3) Uani 1 1 d .
O7 O 0.7218(5) 0.0265(4) 0.5189(4) 0.0590(18) Uani 1 1 d .
O8 O 0.8240(5) 0.1848(4) 0.5556(3) 0.0462(16) Uani 1 1 d .
O9 O 0.9804(5) 0.1490(3) 0.5585(3) 0.0419(15) Uani 1 1 d .
O10 O 0.8177(5) 0.0570(4) 0.4292(3) 0.0486(16) Uani 1 1 d .
O11 O 0.9184(5) 0.2101(4) 0.4397(4) 0.0586(19) Uani 1 1 d .
O12 O 0.8835(6) 0.0696(4) 0.3168(4) 0.064(2) Uani 1 1 d .
O13 O 0.9196(12) -0.1716(9) 0.5380(10) 0.031(4) Uani 0.50 1 d P
O14 O 1.0847(5) 0.1292(4) 0.6949(3) 0.0521(17) Uani 1 1 d .
O15 O 1.0207(5) -0.0265(3) 0.5598(4) 0.0423(15) Uani 1 1 d .
O16 O 1.1440(5) 0.1222(4) 0.5771(4) 0.0502(16) Uani 1 1 d .
O17 O 0.8959(5) 0.0193(3) 0.5616(4) 0.0413(14) Uani 1 1 d .
O18 O 0.7654(6) -0.1422(4) 0.5191(5) 0.071(2) Uani 1 1 d .
O19 O 0.9208(6) -0.0530(4) 0.6653(4) 0.061(2) Uani 1 1 d .
O3W O 1.0440(5) 0.3148(4) 0.6393(4) 0.0558(18) Uani 1 1 d .
O21 O 0.8032(5) 0.3155(3) 0.7126(3) 0.0444(15) Uani 1 1 d .
O22 O 1.0302(5) 0.4292(4) 0.7823(4) 0.0515(17) Uani 1 1 d .
O23 O 1.0204(5) 0.5766(4) 0.8315(4) 0.0472(15) Uani 1 1 d .
O24 O 1.0474(4) 0.5641(3) 0.9878(3) 0.0369(13) Uani 1 1 d .
O25 O 0.9111(4) 0.4572(3) 0.8545(3) 0.0369(13) Uani 1 1 d .
O27 O 1.0667(4) 0.4252(3) 0.9321(3) 0.0400(14) Uani 1 1 d .
O28 O 0.7969(4) 0.4409(3) 0.9110(3) 0.0383(13) Uani 1 1 d .
O29 O 0.8163(5) 0.3063(3) 0.8579(3) 0.0432(15) Uani 1 1 d .
O30 O 0.6817(5) 0.3000(4) 0.9180(4) 0.0555(18) Uani 1 1 d .
O31 O 0.8328(5) 0.2780(4) 0.9939(4) 0.0547(18) Uani 1 1 d .
O32 O 1.1709(4) 0.5696(3) 0.9368(4) 0.0430(14) Uani 1 1 d .
O33 O 0.6587(5) 0.3113(4) 0.7542(4) 0.0524(17) Uani 1 1 d .
C4 C 0.8373(7) 0.1119(6) 0.1300(5) 0.049(2) Uani 1 1 d .
C3 C 0.8033(8) 0.0278(6) 0.0840(6) 0.056(3) Uani 1 1 d .
C2 C 0.7105(9) -0.0159(6) 0.0156(6) 0.060(3) Uani 1 1 d .
O3 O 0.893(3) -0.036(3) 0.058(3) 0.054(9) Uani 0.50 1 d P
O3' O 0.903(4) -0.040(4) 0.048(4) 0.105(18) Uani 0.50 1 d P
C25 C 0.8589(10) -0.0185(8) 0.1107(7) 0.077(4) Uani 1 1 d U
O4 O 1.0014(5) 0.1977(4) 0.1914(4) 0.064(2) Uani 1 1 d .
C34 C 0.9292(7) 0.1586(6) 0.2080(6) 0.053(3) Uani 1 1 d .
H34A H 0.9235 0.1991 0.2496 0.063 Uiso 1 1 calc R
H34B H 0.9444 0.1211 0.2287 0.063 Uiso 1 1 calc R
C26 C 0.9449(9) -0.0864(7) 0.0597(6) 0.062(3) Uani 1 1 d .
C35 C 1.0836(7) 0.2594(6) 0.2585(6) 0.051(2) Uani 1 1 d .
C27 C 0.9683(9) -0.1144(7) -0.0007(7) 0.066(3) Uani 1 1 d U
H27 H 0.9520 -0.1008 -0.0442 0.079 Uiso 1 1 calc R
C28 C 1.0167(10) -0.1634(8) 0.0013(6) 0.077(4) Uani 1 1 d .
H28 H 1.0314 -0.1833 -0.0415 0.093 Uiso 1 1 calc R
C30 C 0.9706(8) -0.1055(6) 0.1258(5) 0.056(3) Uani 1 1 d .
H30 H 0.9542 -0.0871 0.1678 0.067 Uiso 1 1 calc R
C37 C 1.2086(7) 0.3922(6) 0.3117(6) 0.046(2) Uani 1 1 d .
C36 C 1.1266(8) 0.3262(6) 0.2462(6) 0.059(3) Uani 1 1 d .
H36 H 1.1009 0.3264 0.1955 0.070 Uiso 1 1 calc R
C29 C 1.0432(9) -0.1830(7) 0.0659(6) 0.062(3) Uani 1 1 d U
H29 H 1.0752 -0.2162 0.0672 0.074 Uiso 1 1 calc R
C39 C 1.2041(9) 0.3247(8) 0.3973(7) 0.074(4) Uani 1 1 d .
H39 H 1.2308 0.3232 0.4471 0.089 Uiso 1 1 calc R
C38 C 1.2483(8) 0.3924(7) 0.3879(7) 0.066(3) Uani 1 1 d .
H38 H 1.3033 0.4370 0.4314 0.080 Uiso 1 1 calc R
C40 C 1.1212(9) 0.2598(8) 0.3338(7) 0.075(4) Uani 1 1 d .
H40 H 1.0905 0.2159 0.3418 0.090 Uiso 1 1 calc R
N10 N 1.2470(6) 0.4623(4) 0.3013(5) 0.047(2) Uani 1 1 d .
C31 C 1.0213(8) -0.1526(6) 0.1268(5) 0.051(2) Uani 1 1 d U
N7 N 1.0509(6) -0.1678(4) 0.1986(4) 0.048(2) Uani 1 1 d .
C32 C 1.0420(8) -0.2390(6) 0.2010(6) 0.053(3) Uani 1 1 d .
H32 H 1.0165 -0.2893 0.1552 0.064 Uiso 1 1 calc R
C33 C 1.0908(8) -0.1125(5) 0.2761(5) 0.049(2) Uani 1 1 d .
H33 H 1.1053 -0.0569 0.2934 0.059 Uiso 1 1 calc R
O1 O 0.5542(16) -0.0226(16) -0.1519(16) 0.047(5) Uani 0.50 1 d PU
O1' O 0.569(3) -0.048(3) -0.152(3) 0.118(16) Uani 0.50 1 d P
C7 C 0.5536(9) -0.0223(8) -0.0775(6) 0.073(4) Uani 1 1 d U
N8 N 1.1071(6) -0.1465(4) 0.3251(4) 0.0428(18) Uani 1 1 d .
N9 N 1.0738(6) -0.2279(4) 0.2760(4) 0.049(2) Uani 1 1 d .
C10 C 0.3990(10) -0.1363(7) -0.3705(6) 0.067(3) Uani 1 1 d .
C13 C 0.3893(8) -0.0952(7) -0.2223(6) 0.061(3) Uani 1 1 d .
H13 H 0.3855 -0.0832 -0.1730 0.074 Uiso 1 1 calc R
C8 C 0.4742(10) -0.0740(8) -0.2231(7) 0.077(4) Uani 1 1 d .
C9 C 0.4823(9) -0.0961(8) -0.2965(7) 0.078(4) Uani 1 1 d .
H9 H 0.5414 -0.0842 -0.2959 0.094 Uiso 1 1 calc R
N1 N 0.4058(8) -0.1562(6) -0.4453(6) 0.074(3) Uani 1 1 d .
C12 C 0.3054(9) -0.1365(8) -0.2991(7) 0.073(3) Uani 1 1 d .
H12 H 0.2462 -0.1502 -0.2999 0.088 Uiso 1 1 calc R
C11 C 0.3115(10) -0.1564(7) -0.3722(7) 0.070(3) Uani 1 1 d .
H11 H 0.2567 -0.1832 -0.4221 0.084 Uiso 1 1 calc R
C14 C 0.4173(13) -0.1104(11) -0.4838(11) 0.108(5) Uani 1 1 d U
H14 H 0.4198 -0.0578 -0.4655 0.129 Uiso 1 1 calc R
C15 C 0.4063(12) -0.2255(10) -0.4929(10) 0.105(5) Uani 1 1 d U
H15 H 0.3965 -0.2718 -0.4836 0.126 Uiso 1 1 calc R
N11 N 1.2541(5) 0.5559(5) 0.2573(4) 0.0448(18) Uani 1 1 d .
C41 C 1.1977(7) 0.4870(5) 0.2514(5) 0.042(2) Uani 1 1 d .
H41 H 1.1326 0.4593 0.2173 0.050 Uiso 1 1 calc R
N12 N 1.3444(6) 0.5786(5) 0.3164(6) 0.067(3) Uani 1 1 d .
N3 N 0.4225(10) -0.2198(7) -0.5548(6) 0.101(4) Uani 1 1 d .
C42 C 1.3376(8) 0.5203(7) 0.3387(8) 0.070(3) Uani 1 1 d .
H42 H 1.3889 0.5185 0.3758 0.084 Uiso 1 1 calc R
N2 N 0.4248(11) -0.1467(9) -0.5507(8) 0.107(4) Uani 1 1 d .
O2 O 0.6203(10) -0.1413(8) -0.1237(8) 0.054(3) Uani 0.50 1 d P
C16 C 0.6746(11) -0.1097(7) -0.0354(7) 0.085(4) Uani 1 1 d .
O2' O 0.6659(19) -0.1451(15) 0.0166(16) 0.130(8) Uani 0.50 1 d PU
C17' C 0.688(2) -0.2152(15) 0.0047(16) 0.067(10) Uani 0.30 1 d PG
C18' C 0.699(2) -0.2566(19) -0.0627(14) 0.086(13) Uani 0.30 1 d PGU
C19' C 0.727(2) -0.3195(19) -0.0657(17) 0.101(16) Uani 0.30 1 d PG
C20' C 0.744(2) -0.3410(16) -0.001(2) 0.100(15) Uani 0.30 1 d PGU
C21' C 0.733(2) -0.2997(16) 0.0659(16) 0.069(10) Uani 0.30 1 d PGU
C22' C 0.704(2) -0.2368(15) 0.0689(14) 0.064(10) Uani 0.30 1 d PGU
N4 N 0.6224(11) -0.2384(10) -0.3830(10) 0.078(2) Uani 0.70 1 d PU
C23 C 0.5728(14) -0.3220(12) -0.4169(12) 0.096(6) Uani 0.80 1 d P
C17 C 0.6736(8) -0.1324(8) -0.1661(6) 0.085(6) Uani 0.70 1 d PG
C18 C 0.7650(9) -0.0716(7) -0.1328(5) 0.088(6) Uani 0.70 1 d PG
C19 C 0.8099(7) -0.0670(7) -0.1822(7) 0.092(7) Uani 0.70 1 d PG
C20 C 0.7635(8) -0.1232(8) -0.2650(7) 0.079(2) Uani 0.70 1 d PGU
C21 C 0.6721(8) -0.1840(7) -0.2983(5) 0.079(2) Uani 0.70 1 d PGU
C22 C 0.6272(7) -0.1886(6) -0.2489(7) 0.079(2) Uani 0.70 1 d PGU
N4' N 0.749(2) -0.3168(17) 0.1353(16) 0.063(7) Uani 0.30 1 d PGU
N5' N 0.740(2) -0.3286(18) 0.2455(17) 0.080(7) Uani 0.30 1 d PGU
N6' N 0.7927(15) -0.3690(13) 0.2233(13) 0.046(6) Uani 0.30 1 d PGU
C24' C 0.7981(18) -0.3617(15) 0.1552(14) 0.061(9) Uani 0.30 1 d PGU
N6 N 0.5617(11) -0.2945(10) -0.5210(8) 0.088(5) Uani 0.70 1 d PU
N5 N 0.5332(13) -0.3563(10) -0.4946(11) 0.101(6) Uani 0.70 1 d PU
C24 C 0.6118(14) -0.2214(14) -0.4484(12) 0.091(6) Uani 0.70 1 d P
O34 O 1.1102(5) 0.3971(4) 1.0672(4) 0.0464(15) Uani 1 1 d .
C23' C 0.703(5) -0.308(4) 0.181(4) 0.079(8) Uani 0.20 1 d PU
O13' O 0.9515(12) -0.1617(12) 0.5526(12) 0.034(5) Uani 0.50 1 d PU
O1W O 0.4912(15) 0.3644(11) 0.7216(11) 0.104(6) Uani 0.50 1 d PDU
O2W O 0.4206(12) 0.1729(10) 0.6194(11) 0.080(5) Uani 0.50 1 d PU
O16W O 0.8499(18) -0.3379(15) 0.4493(15) 0.126(8) Uani 0.50 1 d PU
O4W O 0.6160(17) 0.4483(15) 0.8773(16) 0.130(8) Uani 0.50 1 d PU
O5W O 0.653(2) -0.0466(16) -0.3914(17) 0.141(9) Uani 0.50 1 d PU
O6W O 0.728(3) -0.278(2) 0.358(2) 0.093(11) Uani 0.25 1 d PU
O7W O 0.747(3) -0.325(3) 0.401(3) 0.112(13) Uani 0.25 1 d PU
O8W O 0.400(4) 0.118(4) 0.805(4) 0.137(15) Uani 0.25 1 d PU
O9W O 0.414(3) 0.939(2) 0.348(2) 0.075(9) Uani 0.25 1 d PU
O10W O 0.324(3) 0.135(3) 0.698(3) 0.119(12) Uani 0.25 1 d PU
O11W O 0.460(2) 0.9170(18) 0.3458(19) 0.146(10) Uani 0.50 1 d PU
O12W O 0.386(2) 0.8851(16) 0.2578(17) 0.054(7) Uani 0.25 1 d PU
O13W O 0.620(5) -0.115(4) 0.250(5) 0.17(3) Uani 0.25 1 d PU
O14W O 0.334(4) 0.891(3) 0.284(4) 0.137(14) Uani 0.25 1 d PU
O15W O 0.309(3) 0.900(3) 0.225(3) 0.222(14) Uani 0.50 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N15 Cd1 O22 95.5(3) . .
N15 Cd1 N9 170.2(3) . 2_756
O22 Cd1 N9 93.9(3) . 2_756
N15 Cd1 O21 96.7(3) . .
O22 Cd1 O21 91.7(2) . .
N9 Cd1 O21 80.1(3) 2_756 .
N15 Cd1 O8 95.5(2) . .
O22 Cd1 O8 165.7(2) . .
N9 Cd1 O8 75.6(2) 2_756 .
O21 Cd1 O8 95.9(2) . .
N15 Cd1 O3W 92.1(3) . .
O22 Cd1 O3W 82.6(2) . .
N9 Cd1 O3W 91.9(3) 2_756 .
O21 Cd1 O3W 169.9(2) . .
O8 Cd1 O3W 88.1(2) . .
O1W Cd2 N3 179.1(6) . 2_655
O1W Cd2 N6 99.0(7) . 2_655
N3 Cd2 N6 81.8(6) 2_655 2_655
O1W Cd2 N12 85.8(6) . 2_766
N3 Cd2 N12 94.6(4) 2_655 2_766
N6 Cd2 N12 93.7(4) 2_655 2_766
O1W Cd2 O2W 90.9(7) . .
N3 Cd2 O2W 88.6(5) 2_655 .
N6 Cd2 O2W 94.9(6) 2_655 .
N12 Cd2 O2W 171.2(5) 2_766 .
O1W Cd2 O33 89.8(6) . .
N3 Cd2 O33 89.5(4) 2_655 .
N6 Cd2 O33 165.0(5) 2_655 .
N12 Cd2 O33 74.7(3) 2_766 .
O2W Cd2 O33 97.2(4) . .
O7 Mo1 O8 104.3(3) . .
O7 Mo1 O10 103.1(3) . .
O8 Mo1 O10 101.7(3) . .
O7 Mo1 O17 95.1(3) . .
O8 Mo1 O17 151.0(3) . .
O10 Mo1 O17 94.5(3) . .
O7 Mo1 O9 165.8(3) . .
O8 Mo1 O9 89.3(3) . .
O10 Mo1 O9 77.7(3) . .
O17 Mo1 O9 70.7(2) . .
O7 Mo1 N8 94.3(3) . 2_756
O8 Mo1 N8 79.9(2) . 2_756
O10 Mo1 N8 161.4(3) . 2_756
O17 Mo1 N8 77.3(2) . 2_756
O9 Mo1 N8 83.9(3) . 2_756
O14 Mo2 O16 104.8(3) . .
O14 Mo2 O9 104.4(3) . .
O16 Mo2 O9 101.5(3) . .
O14 Mo2 O15 103.9(3) . .
O16 Mo2 O15 99.6(3) . .
O9 Mo2 O15 138.8(3) . .
O14 Mo2 O17 95.7(3) . .
O16 Mo2 O17 159.4(3) . .
O9 Mo2 O17 75.1(2) . .
O15 Mo2 O17 72.8(2) . .
O14 Mo2 O15 178.4(3) . 2_756
O16 Mo2 O15 76.6(3) . 2_756
O9 Mo2 O15 74.6(2) . 2_756
O15 Mo2 O15 76.4(2) . 2_756
O17 Mo2 O15 82.9(2) . 2_756
O18 Mo3 O19 103.7(4) . .
O18 Mo3 O13 98.3(6) . .
O19 Mo3 O13 100.9(6) . .
O18 Mo3 O17 103.1(3) . .
O19 Mo3 O17 96.9(3) . .
O13 Mo3 O17 147.9(5) . .
O18 Mo3 O13' 110.1(6) . .
O19 Mo3 O13' 94.9(6) . .
O13 Mo3 O13' 12.1(7) . .
O17 Mo3 O13' 140.8(6) . .
O18 Mo3 O15 154.4(3) . .
O19 Mo3 O15 101.8(3) . .
O13 Mo3 O15 78.7(5) . .
O17 Mo3 O15 71.6(2) . .
O13' Mo3 O15 69.4(6) . .
O18 Mo3 O16 83.7(3) . 2_756
O19 Mo3 O16 172.6(3) . 2_756
O13 Mo3 O16 77.7(5) . 2_756
O17 Mo3 O16 81.2(2) . 2_756
O13' Mo3 O16 82.3(6) . 2_756
O15 Mo3 O16 70.8(2) . 2_756
O12 Mo4 O13' 100.3(7) . 2_756
O12 Mo4 O11 104.6(3) . .
O13' Mo4 O11 96.2(7) 2_756 .
O12 Mo4 O10 96.3(3) . .
O13' Mo4 O10 153.9(7) 2_756 .
O11 Mo4 O10 98.9(3) . .
O12 Mo4 O13 103.8(5) . 2_756
O13' Mo4 O13 4.1(10) 2_756 2_756
O11 Mo4 O13 97.2(5) . 2_756
O10 Mo4 O13 150.0(5) . 2_756
O12 Mo4 O15 93.2(3) . 2_756
O13' Mo4 O15 74.9(7) 2_756 2_756
O11 Mo4 O15 161.4(3) . 2_756
O10 Mo4 O15 84.2(2) . 2_756
O13 Mo4 O15 72.9(4) 2_756 2_756
O12 Mo4 O9 162.6(3) . .
O13' Mo4 O9 85.1(7) 2_756 .
O11 Mo4 O9 91.1(3) . .
O10 Mo4 O9 73.5(2) . .
O13 Mo4 O9 81.2(5) 2_756 .
O15 Mo4 O9 72.2(2) 2_756 .
O33 Mo5 O21 105.0(3) . .
O33 Mo5 O29 101.9(3) . .
O21 Mo5 O29 103.4(3) . .
O33 Mo5 O25 153.4(3) . .
O21 Mo5 O25 90.7(3) . .
O29 Mo5 O25 95.0(2) . .
O33 Mo5 O28 92.3(3) . .
O21 Mo5 O28 161.2(3) . .
O29 Mo5 O28 79.7(2) . .
O25 Mo5 O28 70.5(2) . .
O33 Mo5 N11 81.1(3) . 2_766
O21 Mo5 N11 87.9(3) . 2_766
O29 Mo5 N11 167.0(3) . 2_766
O25 Mo5 N11 78.2(2) . 2_766
O28 Mo5 N11 87.6(2) . 2_766
O33 Mo5 Mo8 90.0(2) . .
O21 Mo5 Mo8 138.2(2) . .
O29 Mo5 Mo8 34.89(19) . .
O25 Mo5 Mo8 92.31(14) . .
O28 Mo5 Mo8 46.94(14) . .
N11 Mo5 Mo8 133.41(19) 2_766 .
O23 Mo6 O22 105.1(3) . .
O23 Mo6 O32 98.2(3) . .
O22 Mo6 O32 105.5(3) . .
O23 Mo6 O25 95.8(3) . .
O22 Mo6 O25 99.1(3) . .
O32 Mo6 O25 147.3(2) . .
O23 Mo6 O24 99.5(3) . .
O22 Mo6 O24 154.8(2) . .
O32 Mo6 O24 75.7(2) . .
O25 Mo6 O24 72.8(2) . .
O23 Mo6 O27 171.0(3) . .
O22 Mo6 O27 83.9(2) . .
O32 Mo6 O27 79.7(2) . .
O25 Mo6 O27 81.9(2) . .
O24 Mo6 O27 71.49(19) . .
O23 Mo6 Mo8 89.3(2) . 2_767
O22 Mo6 Mo8 139.3(2) . 2_767
O32 Mo6 Mo8 33.93(18) . 2_767
O25 Mo6 Mo8 117.37(15) . 2_767
O24 Mo6 Mo8 44.90(15) . 2_767
O27 Mo6 Mo8 84.04(14) . 2_767
O34 Mo7 O27 104.5(3) . .
O34 Mo7 O28 104.4(3) . 2_767
O27 Mo7 O28 102.5(3) . 2_767
O34 Mo7 O24 103.3(3) . 2_767
O27 Mo7 O24 98.0(3) . 2_767
O28 Mo7 O24 139.8(2) 2_767 2_767
O34 Mo7 O25 96.4(3) . 2_767
O27 Mo7 O25 158.9(2) . 2_767
O28 Mo7 O25 74.4(2) 2_767 2_767
O24 Mo7 O25 74.1(2) 2_767 2_767
O34 Mo7 O24 179.4(3) . .
O27 Mo7 O24 76.1(2) . .
O28 Mo7 O24 75.6(2) 2_767 .
O24 Mo7 O24 76.3(2) 2_767 .
O25 Mo7 O24 82.97(19) 2_767 .
O30 Mo8 O31 104.3(3) . .
O30 Mo8 O32 99.2(3) . 2_767
O31 Mo8 O32 100.4(3) . 2_767
O30 Mo8 O29 99.2(3) . .
O31 Mo8 O29 97.3(3) . .
O32 Mo8 O29 150.4(2) 2_767 .
O30 Mo8 O24 161.3(3) . 2_767
O31 Mo8 O24 94.0(3) . 2_767
O32 Mo8 O24 73.2(2) 2_767 2_767
O29 Mo8 O24 82.1(2) . 2_767
O30 Mo8 O28 90.0(3) . .
O31 Mo8 O28 164.0(3) . .
O32 Mo8 O28 84.1(2) 2_767 .
O29 Mo8 O28 72.9(2) . .
O24 Mo8 O28 72.5(2) 2_767 .
O30 Mo8 Mo5 87.6(2) . .
O31 Mo8 Mo5 129.0(2) . .
O32 Mo8 Mo5 126.84(17) 2_767 .
O29 Mo8 Mo5 31.78(16) . .
O24 Mo8 Mo5 83.80(13) 2_767 .
O28 Mo8 Mo5 42.99(14) . .
O30 Mo8 Mo6 132.0(2) . 2_767
O31 Mo8 Mo6 88.3(2) . 2_767
O32 Mo8 Mo6 32.86(19) 2_767 2_767
O29 Mo8 Mo6 125.36(18) . 2_767
O24 Mo8 Mo6 43.27(13) 2_767 2_767
O28 Mo8 Mo6 87.42(14) . 2_767
Mo5 Mo8 Mo6 119.94(3) . 2_767
C2 C1 C6 120.9(9) . .
C2 C1 C7 120.6(10) . .
C6 C1 C7 118.2(10) . .
C6 C5 C4 121.6(9) . .
C6 C5 C43 118.3(9) . .
C4 C5 C43 119.9(9) . .
C5 C6 C1 118.1(9) . .
C5 C6 C52 120.8(9) . .
C1 C6 C52 121.1(10) . .
O5 C43 C5 106.0(7) . .
O5 C43 H43A 110.5 . .
C5 C43 H43A 110.5 . .
O5 C43 H43B 110.5 . .
C5 C43 H43B 110.5 . .
H43A C43 H43B 108.7 . .
O5 C44 C45 126.9(9) . .
O5 C44 C49 114.3(8) . .
C45 C44 C49 118.7(10) . .
C44 C45 C46 119.1(10) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C47 C46 C45 123.2(10) . .
C47 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C46 C47 C48 117.3(10) . .
C46 C47 H47 121.3 . .
C48 C47 H47 121.3 . .
C49 C48 C47 121.1(10) . .
C49 C48 N13 117.5(9) . .
C47 C48 N13 121.3(10) . .
C48 C49 C44 120.5(9) . .
C48 C49 H49 119.7 . .
C44 C49 H49 119.7 . .
N14 C50 N13 112.0(9) . .
N14 C50 H50 124.0 . .
N13 C50 H50 124.0 . .
N15 C51 N13 111.3(9) . .
N15 C51 H51 124.3 . .
N13 C51 H51 124.3 . .
O6 C52 C6 107.7(9) . .
O6 C52 H52A 110.2 . .
C6 C52 H52A 110.2 . .
O6 C52 H52B 110.2 . .
C6 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C58 C53 O6 115.5(11) . .
C58 C53 C54 125(2) . .
O6 C53 C54 118(2) . .
C58 C53 C54' 117.8(16) . .
O6 C53 C54' 125.7(15) . .
C54' C54 C53 80(5) . .
C54' C54 C55 59(5) . .
C53 C54 C55 107(3) . .
C54 C54' C55 98(6) . .
C54 C54' C53 76(5) . .
C55 C54' C53 118(2) . .
C56 C55 C54' 120(2) . .
C56 C55 C54 121(2) . .
C55 C56 C57 120.2(19) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C58 C57 C56 119(2) . .
C58 C57 N16 119.7(18) . .
C56 C57 N16 121.2(19) . .
C57 C58 C53 121.0(15) . .
C57 C58 H58 119.5 . .
C53 C58 H58 119.5 . .
C51 N13 C50 103.7(8) . .
C51 N13 C48 126.7(9) . .
C50 N13 C48 129.4(8) . .
C50 N14 N15 105.0(9) . .
C51 N15 N14 107.9(8) . .
C51 N15 Cd1 121.8(6) . .
N14 N15 Cd1 130.2(6) . .
C57 N16 C59 127.7(15) . .
C57 N16 C60 124.3(15) . .
C59 N16 C60 108.0 . .
N17 C59 N16 108.0 . .
N17 C59 H59 126.0 . .
N16 C59 H59 126.0 . .
C59 N17 N18 108.0 . .
C60 N18 N17 108.0 . .
N18 C60 N16 108.0 . .
N18 C60 H60 126.0 . .
N16 C60 H60 126.0 . .
C44 O5 C43 118.8(7) . .
C53 O6 C52 120.6(9) . .
Mo1 O8 Cd1 134.3(3) . .
Mo2 O9 Mo1 108.6(2) . .
Mo2 O9 Mo4 114.4(3) . .
Mo1 O9 Mo4 90.3(2) . .
Mo1 O10 Mo4 115.2(3) . .
Mo3 O13 Mo4 108.0(7) . 2_756
Mo2 O15 Mo3 105.3(3) . .
Mo2 O15 Mo4 149.9(3) . 2_756
Mo3 O15 Mo4 92.8(2) . 2_756
Mo2 O15 Mo2 103.6(2) . 2_756
Mo3 O15 Mo2 96.7(2) . 2_756
Mo4 O15 Mo2 97.7(2) 2_756 2_756
Mo2 O16 Mo3 115.6(3) . 2_756
Mo3 O17 Mo1 147.9(4) . .
Mo3 O17 Mo2 106.3(3) . .
Mo1 O17 Mo2 105.4(2) . .
Mo5 O21 Cd1 147.2(4) . .
Mo6 O22 Cd1 138.8(4) . .
Mo7 O24 Mo6 103.9(2) 2_767 .
Mo7 O24 Mo8 152.1(3) 2_767 2_767
Mo6 O24 Mo8 91.8(2) . 2_767
Mo7 O24 Mo7 103.7(2) 2_767 .
Mo6 O24 Mo7 96.8(2) . .
Mo8 O24 Mo7 97.0(2) 2_767 .
Mo6 O25 Mo5 148.8(3) . .
Mo6 O25 Mo7 105.2(2) . 2_767
Mo5 O25 Mo7 105.1(3) . 2_767
Mo7 O27 Mo6 115.3(3) . .
Mo7 O28 Mo5 109.9(3) 2_767 .
Mo7 O28 Mo8 113.2(3) 2_767 .
Mo5 O28 Mo8 90.1(2) . .
Mo5 O29 Mo8 113.3(3) . .
Mo6 O32 Mo8 113.2(3) . 2_767
Mo5 O33 Cd2 134.7(3) . .
C3 C4 C5 119.9(9) . .
C3 C4 C34 120.4(9) . .
C5 C4 C34 119.7(8) . .
C4 C3 C2 118.6(9) . .
C4 C3 C25 120.8(9) . .
C2 C3 C25 120.3(9) . .
C1 C2 C3 120.4(9) . .
C1 C2 C16 121.7(10) . .
C3 C2 C16 117.6(10) . .
C25 O3 C26 121(4) . .
C26 O3' C25 111(4) . .
O3 C25 C3 105(2) . .
C3 C25 O3' 106(2) . .
C35 O4 C34 116.1(7) . .
O4 C34 C4 108.8(8) . .
O4 C34 H34A 109.9 . .
C4 C34 H34A 109.9 . .
O4 C34 H34B 109.9 . .
C4 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O3' C26 C27 110(3) . .
O3' C26 C30 129(3) . .
C27 C26 C30 120.1(11) . .
C27 C26 O3 121(2) . .
C30 C26 O3 119(2) . .
O4 C35 C40 124.7(9) . .
O4 C35 C36 114.5(8) . .
C40 C35 C36 120.8(10) . .
C26 C27 C28 120.2(10) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 120.9(11) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C31 C30 C26 117.9(10) . .
C31 C30 H30 121.0 . .
C26 C30 H30 121.0 . .
C36 C37 C38 121.5(9) . .
C36 C37 N10 118.0(8) . .
C38 C37 N10 120.4(9) . .
C37 C36 C35 118.1(9) . .
C37 C36 H36 120.9 . .
C35 C36 H36 120.9 . .
C31 C29 C28 117.8(11) . .
C31 C29 H29 121.1 . .
C28 C29 H29 121.1 . .
C40 C39 C38 120.8(10) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C38 C37 118.6(10) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C35 C40 C39 120.2(10) . .
C35 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C41 N10 C42 104.4(8) . .
C41 N10 C37 125.6(8) . .
C42 N10 C37 129.9(8) . .
C29 C31 C30 122.9(9) . .
C29 C31 N7 120.7(9) . .
C30 C31 N7 116.4(8) . .
C33 N7 C32 105.4(7) . .
C33 N7 C31 126.2(7) . .
C32 N7 C31 128.4(8) . .
N9 C32 N7 110.0(8) . .
N9 C32 H32 125.0 . .
N7 C32 H32 125.0 . .
N8 C33 N7 110.6(7) . .
N8 C33 H33 124.7 . .
N7 C33 H33 124.7 . .
O1' O1 C8 95(7) . .
O1' O1 C7 84(6) . .
C8 O1 C7 117.8(17) . .
O1 O1' C7 72(6) . .
O1 O1' C8 62(5) . .
C7 O1' C8 104(2) . .
O1 C7 C1 107.4(12) . .
O1' C7 C1 100.2(18) . .
C33 N8 N9 106.3(7) . .
C33 N8 Mo1 130.1(6) . 2_756
N9 N8 Mo1 123.6(5) . 2_756
C32 N9 N8 107.6(7) . .
C32 N9 Cd1 132.9(6) . 2_756
N8 N9 Cd1 119.5(5) . 2_756
C11 C10 C9 121.5(11) . .
C11 C10 N1 119.7(11) . .
C9 C10 N1 118.8(12) . .
C8 C13 C12 118.3(11) . .
C8 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C8 O1 119.5(15) . .
C13 C8 C9 122.3(11) . .
O1 C8 C9 117.9(15) . .
C13 C8 O1' 126.5(19) . .
C9 C8 O1' 109(2) . .
C10 C9 C8 117.9(12) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
C14 N1 C15 102.8(13) . .
C14 N1 C10 128.8(12) . .
C15 N1 C10 128.4(11) . .
C11 C12 C13 120.5(12) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C10 C11 C12 119.4(11) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N2 C14 N1 113.2(15) . .
N2 C14 H14 123.4 . .
N1 C14 H14 123.4 . .
N3 C15 N1 111.8(13) . .
N3 C15 H15 124.1 . .
N1 C15 H15 124.1 . .
C41 N11 N12 106.9(7) . .
C41 N11 Mo5 130.7(6) . 2_766
N12 N11 Mo5 121.4(6) . 2_766
N11 C41 N10 110.8(8) . .
N11 C41 H41 124.6 . .
N10 C41 H41 124.6 . .
C42 N12 N11 106.0(8) . .
C42 N12 Cd2 133.8(8) . 2_766
N11 N12 Cd2 120.1(6) . 2_766
C15 N3 N2 105.7(13) . .
C15 N3 Cd2 132.1(12) . 2_655
N2 N3 Cd2 121.3(9) . 2_655
N12 C42 N10 111.9(9) . .
N12 C42 H42 124.1 . .
N10 C42 H42 124.1 . .
C14 N2 N3 106.3(12) . .
C17 O2 C16 115.6(12) . .
O2' C16 O2 130.9(15) . .
O2' C16 C2 106.6(14) . .
O2 C16 C2 115.2(10) . .
C16 O2' C17' 116(2) . .
C18' C17' C22' 120.0 . .
C18' C17' O2' 124(2) . .
C22' C17' O2' 116(2) . .
C19' C18' C17' 120.0 . .
C18' C19' C20' 120.0 . .
C21' C20' C19' 120.0 . .
C22' C21' C20' 120.0 . .
C22' C21' N4' 116(2) . .
C20' C21' N4' 124(2) . .
C21' C22' C17' 120.0 . .
C24 N4 C23 105.1(17) . .
C24 N4 C21 129.1(16) . .
C23 N4 C21 125.8(15) . .
N5 C23 N4 113.1(19) . .
C18 C17 C22 120.0 . .
C18 C17 O2 125.2(9) . .
C22 C17 O2 114.7(9) . .
C17 C18 C19 120.0 . .
C20 C19 C18 120.0 . .
C21 C20 C19 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 N4 120.5(10) . .
C22 C21 N4 119.4(10) . .
C21 C22 C17 120.0 . .
C23' N4' C24' 107(3) . .
C23' N4' C21' 125(4) . .
C24' N4' C21' 126(2) . .
N6' N5' C23' 105(3) . .
C24' N6' N5' 108.0 . .
N6' C24' N4' 108.0 . .
C24 N6 N5 103.7(14) . .
C24 N6 Cd2 119.4(13) . 2_655
N5 N6 Cd2 124.5(11) . 2_655
C23 N5 N6 108.0(16) . .
N4 C24 N6 109.5(18) . .
N4' C23' N5' 109(5) . .
Mo4 O13' Mo3 118.7(10) 2_756 .
O6W O7W O16W 134(3) . .
O11W O9W O14W 110(5) . .
O11W O9W O12W 70(3) . .
O14W O9W O12W 47(3) . .
O9W O11W O12W 73(3) . .
O14W O12W O15W 54(3) . .
O14W O12W O11W 87(4) . .
O15W O12W O11W 132(3) . .
O14W O12W O9W 55(3) . .
O15W O12W O9W 95(3) . .
O8W O13W O10W 142(9) 2_656 2_656
O12W O14W O15W 73(5) . .
O12W O14W O9W 78(4) . .
O15W O14W O9W 123(6) . .
O14W O15W O12W 53(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N15 2.226(7) .
Cd1 O22 2.272(6) .
Cd1 N9 2.292(7) 2_756
Cd1 O21 2.306(6) .
Cd1 O8 2.320(6) .
Cd1 O3W 2.336(7) .
Cd2 O1W 2.108(9) .
Cd2 N3 2.301(14) 2_655
Cd2 N6 2.315(14) 2_655
Cd2 N12 2.332(9) 2_766
Cd2 O2W 2.334(17) .
Cd2 O33 2.337(7) .
Mo1 O7 1.693(7) .
Mo1 O8 1.748(6) .
Mo1 O10 1.848(6) .
Mo1 O17 2.049(6) .
Mo1 O9 2.250(7) .
Mo1 N8 2.291(7) 2_756
Mo2 O14 1.696(6) .
Mo2 O16 1.745(7) .
Mo2 O9 1.889(6) .
Mo2 O15 1.937(5) .
Mo2 O17 2.183(6) .
Mo2 O15 2.470(6) 2_756
Mo3 O18 1.703(8) .
Mo3 O19 1.709(6) .
Mo3 O13 1.846(16) .
Mo3 O17 1.954(5) .
Mo3 O13' 2.041(19) .
Mo3 O15 2.224(6) .
Mo3 O16 2.387(6) 2_756
Mo4 O12 1.705(6) .
Mo4 O13' 1.707(17) 2_756
Mo4 O11 1.707(6) .
Mo4 O10 1.987(7) .
Mo4 O13 2.140(17) 2_756
Mo4 O15 2.234(5) 2_756
Mo4 O9 2.318(6) .
Mo5 O33 1.720(7) .
Mo5 O21 1.729(6) .
Mo5 O29 1.835(5) .
Mo5 O25 2.067(6) .
Mo5 O28 2.181(6) .
Mo5 N11 2.290(7) 2_766
Mo5 Mo8 3.1991(10) .
Mo6 O23 1.696(6) .
Mo6 O22 1.735(6) .
Mo6 O32 1.890(6) .
Mo6 O25 1.964(6) .
Mo6 O24 2.195(5) .
Mo6 O27 2.362(6) .
Mo6 Mo8 3.2007(11) 2_767
Mo7 O34 1.692(6) .
Mo7 O27 1.755(5) .
Mo7 O28 1.900(6) 2_767
Mo7 O24 1.951(6) 2_767
Mo7 O25 2.148(5) 2_767
Mo7 O24 2.470(5) .
Mo8 O30 1.680(7) .
Mo8 O31 1.698(6) .
Mo8 O32 1.944(6) 2_767
Mo8 O29 1.993(6) .
Mo8 O24 2.260(6) 2_767
Mo8 O28 2.337(6) .
Mo8 Mo6 3.2007(11) 2_767
C1 C2 1.377(15) .
C1 C6 1.408(14) .
C1 C7 1.574(15) .
C5 C6 1.396(14) .
C5 C4 1.397(13) .
C5 C43 1.533(13) .
C6 C52 1.524(15) .
C43 O5 1.431(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O5 1.338(12) .
C44 C45 1.372(13) .
C44 C49 1.404(13) .
C45 C46 1.375(16) .
C45 H45 0.9300 .
C46 C47 1.370(14) .
C46 H46 0.9300 .
C47 C48 1.376(14) .
C47 H47 0.9300 .
C48 C49 1.365(15) .
C48 N13 1.435(12) .
C49 H49 0.9300 .
C50 N14 1.293(13) .
C50 N13 1.354(13) .
C50 H50 0.9300 .
C51 N15 1.282(12) .
C51 N13 1.336(11) .
C51 H51 0.9300 .
C52 O6 1.453(14) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C58 1.366(18) .
C53 O6 1.381(16) .
C53 C54 1.40(4) .
C53 C54' 1.42(3) .
C54 C54' 0.59(4) .
C54 C55 1.55(4) .
C54' C55 1.35(3) .
C55 C56 1.34(2) .
C56 C57 1.39(2) .
C56 H56 0.9300 .
C57 C58 1.34(2) .
C57 N16 1.40(2) .
C58 H58 0.9300 .
N14 N15 1.387(11) .
N16 C59 1.4200 .
N16 C60 1.4200 .
C59 N17 1.4200 .
C59 H59 0.9300 .
N17 N18 1.4200 .
N18 C60 1.4200 .
C60 H60 0.9300 .
O13 Mo4 2.140(17) 2_756
O15 Mo4 2.234(5) 2_756
O15 Mo2 2.470(6) 2_756
O16 Mo3 2.387(6) 2_756
O24 Mo7 1.951(6) 2_767
O24 Mo8 2.260(6) 2_767
O25 Mo7 2.148(5) 2_767
O28 Mo7 1.900(6) 2_767
O32 Mo8 1.944(6) 2_767
C4 C3 1.387(13) .
C4 C34 1.503(13) .
C3 C2 1.429(15) .
C3 C25 1.519(15) .
C2 C16 1.551(15) .
O3 C25 1.30(5) .
O3 C26 1.45(5) .
O3' C26 1.29(6) .
O3' C25 1.61(6) .
O4 C35 1.372(12) .
O4 C34 1.402(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C26 C27 1.340(16) .
C26 C30 1.397(13) .
C35 C40 1.375(14) .
C35 C36 1.398(13) .
C27 C28 1.386(16) .
C27 H27 0.9300 .
C28 C29 1.381(14) .
C28 H28 0.9300 .
C30 C31 1.385(14) .
C30 H30 0.9300 .
C37 C36 1.387(13) .
C37 C38 1.396(13) .
C37 N10 1.408(12) .
C36 H36 0.9300 .
C29 C31 1.341(14) .
C29 H29 0.9300 .
C39 C40 1.376(16) .
C39 C38 1.383(16) .
C39 H39 0.9300 .
C38 H38 0.9300 .
C40 H40 0.9300 .
N10 C41 1.339(11) .
N10 C42 1.353(13) .
C31 N7 1.457(11) .
N7 C33 1.319(11) .
N7 C32 1.335(11) .
C32 N9 1.287(11) .
C32 H32 0.9300 .
C33 N8 1.301(11) .
C33 H33 0.9300 .
O1 O1' 0.60(5) .
O1 C8 1.35(3) .
O1 C7 1.43(3) .
O1' C7 1.50(5) .
O1' C8 1.52(4) .
N8 N9 1.357(10) .
N8 Mo1 2.291(7) 2_756
N9 Cd1 2.292(7) 2_756
C10 C11 1.369(17) .
C10 C9 1.394(16) .
C10 N1 1.418(14) .
C13 C8 1.347(17) .
C13 C12 1.428(15) .
C13 H13 0.9300 .
C8 C9 1.403(17) .
C9 H9 0.9300 .
N1 C14 1.320(17) .
N1 C15 1.349(19) .
C12 C11 1.380(16) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C14 N2 1.319(19) .
C14 H14 0.9300 .
C15 N3 1.332(18) .
C15 H15 0.9300 .
N11 C41 1.317(11) .
N11 N12 1.386(11) .
N11 Mo5 2.290(7) 2_766
C41 H41 0.9300 .
N12 C42 1.297(13) .
N12 Cd2 2.332(9) 2_766
N3 N2 1.351(16) .
N3 Cd2 2.301(14) 2_655
C42 H42 0.9300 .
O2 C17 1.390(16) .
O2 C16 1.453(17) .
C16 O2' 1.39(2) .
O2' C17' 1.44(3) .
C17' C18' 1.3900 .
C17' C22' 1.3900 .
C18' C19' 1.3900 .
C19' C20' 1.3900 .
C20' C21' 1.3900 .
C21' C22' 1.3900 .
C21' N4' 1.43(3) .
N4 C24 1.36(2) .
N4 C23 1.37(2) .
N4 C21 1.409(18) .
C23 N5 1.26(2) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
N4' C23' 1.33(7) .
N4' C24' 1.388(19) .
N5' N6' 1.387(19) .
N5' C23' 1.42(7) .
N6' C24' 1.387(19) .
N6 C24 1.39(3) .
N6 N5 1.44(2) .
N6 Cd2 2.315(14) 2_655
O13' Mo4 1.707(17) 2_756
O16W O7W 1.77(5) .
O6W O7W 1.42(5) .
O8W O13W 0.97(8) 2_656
O9W O11W 0.97(4) .
O9W O14W 1.29(6) .
O9W O12W 1.54(5) .
O10W O13W 1.36(8) 2_656
O11W O12W 1.52(4) .
O12W O14W 1.15(6) .
O12W O15W 1.37(5) .
O13W O8W 0.97(8) 2_656
O13W O10W 1.36(7) 2_656
O14W O15W 1.16(6) .
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_4
O33 Mo5 Mo8 O30 -0.6(3) . .
O21 Mo5 Mo8 O30 -113.5(4) . .
O29 Mo5 Mo8 O30 -111.7(4) . .
O25 Mo5 Mo8 O30 152.9(3) . .
O28 Mo5 Mo8 O30 92.5(3) . .
N11 Mo5 Mo8 O30 77.1(4) 2_766 .
O33 Mo5 Mo8 O31 105.9(4) . .
O21 Mo5 Mo8 O31 -7.0(4) . .
O29 Mo5 Mo8 O31 -5.2(4) . .
O25 Mo5 Mo8 O31 -100.6(3) . .
O28 Mo5 Mo8 O31 -161.0(4) . .
N11 Mo5 Mo8 O31 -176.5(4) 2_766 .
O33 Mo5 Mo8 O32 -100.4(3) . 2_767
O21 Mo5 Mo8 O32 146.7(4) . 2_767
O29 Mo5 Mo8 O32 148.6(4) . 2_767
O25 Mo5 Mo8 O32 53.1(3) . 2_767
O28 Mo5 Mo8 O32 -7.3(3) . 2_767
N11 Mo5 Mo8 O32 -22.7(4) 2_766 2_767
O33 Mo5 Mo8 O29 111.0(4) . .
O21 Mo5 Mo8 O29 -1.8(5) . .
O25 Mo5 Mo8 O29 -95.4(4) . .
O28 Mo5 Mo8 O29 -155.8(4) . .
N11 Mo5 Mo8 O29 -171.3(4) 2_766 .
O33 Mo5 Mo8 O24 -164.0(3) . 2_767
O21 Mo5 Mo8 O24 83.2(4) . 2_767
O29 Mo5 Mo8 O24 85.0(4) . 2_767
O25 Mo5 Mo8 O24 -10.4(2) . 2_767
O28 Mo5 Mo8 O24 -70.8(3) . 2_767
N11 Mo5 Mo8 O24 -86.3(3) 2_766 2_767
O33 Mo5 Mo8 O28 -93.1(3) . .
O21 Mo5 Mo8 O28 154.0(4) . .
O29 Mo5 Mo8 O28 155.8(4) . .
O25 Mo5 Mo8 O28 60.4(3) . .
N11 Mo5 Mo8 O28 -15.5(3) 2_766 .
O33 Mo5 Mo8 Mo6 -139.2(2) . 2_767
O21 Mo5 Mo8 Mo6 108.0(3) . 2_767
O29 Mo5 Mo8 Mo6 109.8(3) . 2_767
O25 Mo5 Mo8 Mo6 14.36(17) . 2_767
O28 Mo5 Mo8 Mo6 -46.0(2) . 2_767
N11 Mo5 Mo8 Mo6 -61.5(3) 2_766 2_767
C4 C5 C6 C1 0.2(15) . .
C43 C5 C6 C1 -175.2(9) . .
C4 C5 C6 C52 178.7(10) . .
C43 C5 C6 C52 3.3(14) . .
C2 C1 C6 C5 -2.9(16) . .
C7 C1 C6 C5 171.1(9) . .
C2 C1 C6 C52 178.6(10) . .
C7 C1 C6 C52 -7.4(15) . .
C6 C5 C43 O5 105.2(10) . .
C4 C5 C43 O5 -70.2(12) . .
O5 C44 C45 C46 175.9(12) . .
C49 C44 C45 C46 -1.0(19) . .
C44 C45 C46 C47 1(2) . .
C45 C46 C47 C48 -3(2) . .
C46 C47 C48 C49 4.7(19) . .
C46 C47 C48 N13 -179.1(11) . .
C47 C48 C49 C44 -4.4(19) . .
N13 C48 C49 C44 179.3(11) . .
O5 C44 C49 C48 -174.8(11) . .
C45 C44 C49 C48 2.4(18) . .
C5 C6 C52 O6 -81.1(13) . .
C1 C6 C52 O6 97.3(12) . .
C58 C53 C54 C54' 81(6) . .
O6 C53 C54 C54' -116(5) . .
C58 C53 C54 C55 27(4) . .
O6 C53 C54 C55 -169.5(18) . .
C54' C53 C54 C55 -54(5) . .
C53 C54 C54' C55 -116(2) . .
C55 C54 C54' C53 116(2) . .
C58 C53 C54' C54 -113(5) . .
O6 C53 C54' C54 79(6) . .
C58 C53 C54' C55 -21(3) . .
O6 C53 C54' C55 170.7(19) . .
C54 C53 C54' C55 92(6) . .
C54 C54' C55 C56 99(6) . .
C53 C54' C55 C56 20(3) . .
C53 C54' C55 C54 -78(6) . .
C54' C54 C55 C56 -95(6) . .
C53 C54 C55 C56 -28(4) . .
C53 C54 C55 C54' 67(5) . .
C54' C55 C56 C57 -6(4) . .
C54 C55 C56 C57 20(4) . .
C55 C56 C57 C58 -9(3) . .
C55 C56 C57 N16 171(2) . .
C56 C57 C58 C53 7(3) . .
N16 C57 C58 C53 -172.6(16) . .
O6 C53 C58 C57 177.0(16) . .
C54 C53 C58 C57 -20(3) . .
C54' C53 C58 C57 8(3) . .
N15 C51 N13 C50 -0.3(13) . .
N15 C51 N13 C48 -175.6(11) . .
N14 C50 N13 C51 0.0(16) . .
N14 C50 N13 C48 175.1(12) . .
C49 C48 N13 C51 21.3(17) . .
C47 C48 N13 C51 -155.0(12) . .
C49 C48 N13 C50 -152.8(13) . .
C47 C48 N13 C50 30.9(19) . .
N13 C50 N14 N15 0.3(16) . .
N13 C51 N15 N14 0.5(13) . .
N13 C51 N15 Cd1 -175.4(7) . .
C50 N14 N15 C51 -0.5(14) . .
C50 N14 N15 Cd1 174.9(9) . .
O22 Cd1 N15 C51 121.8(9) . .
O21 Cd1 N15 C51 -145.8(9) . .
O8 Cd1 N15 C51 -49.2(9) . .
O3W Cd1 N15 C51 39.1(9) . .
O22 Cd1 N15 N14 -53.1(10) . .
O21 Cd1 N15 N14 39.3(10) . .
O8 Cd1 N15 N14 135.9(10) . .
O3W Cd1 N15 N14 -135.8(10) . .
C58 C57 N16 C59 -169.0(14) . .
C56 C57 N16 C59 12(3) . .
C58 C57 N16 C60 8(3) . .
C56 C57 N16 C60 -171.6(16) . .
C57 N16 C59 N17 177.3(18) . .
C60 N16 C59 N17 0.0 . .
N16 C59 N17 N18 0.0 . .
C59 N17 N18 C60 0.0 . .
N17 N18 C60 N16 0.0 . .
C57 N16 C60 N18 -177.4(17) . .
C59 N16 C60 N18 0.0 . .
C45 C44 O5 C43 16.1(18) . .
C49 C44 O5 C43 -167.0(10) . .
C5 C43 O5 C44 -177.9(10) . .
C58 C53 O6 C52 -148.4(13) . .
C54 C53 O6 C52 47(3) . .
C54' C53 O6 C52 20(2) . .
C6 C52 O6 C53 130.1(12) . .
O7 Mo1 O8 Cd1 121.9(5) . .
O10 Mo1 O8 Cd1 -131.2(5) . .
O17 Mo1 O8 Cd1 -8.7(9) . .
O9 Mo1 O8 Cd1 -53.9(5) . .
N8 Mo1 O8 Cd1 30.0(4) 2_756 .
N15 Cd1 O8 Mo1 153.9(5) . .
O22 Cd1 O8 Mo1 13.2(12) . .
N9 Cd1 O8 Mo1 -30.5(5) 2_756 .
O21 Cd1 O8 Mo1 -108.7(5) . .
O3W Cd1 O8 Mo1 62.0(5) . .
O14 Mo2 O9 Mo1 -88.2(3) . .
O16 Mo2 O9 Mo1 163.0(3) . .
O15 Mo2 O9 Mo1 43.8(5) . .
O17 Mo2 O9 Mo1 3.9(2) . .
O15 Mo2 O9 Mo1 90.5(3) 2_756 .
O14 Mo2 O9 Mo4 172.6(3) . .
O16 Mo2 O9 Mo4 63.9(3) . .
O15 Mo2 O9 Mo4 -55.4(5) . .
O17 Mo2 O9 Mo4 -95.3(3) . .
O15 Mo2 O9 Mo4 -8.6(2) 2_756 .
O7 Mo1 O9 Mo2 -8.9(12) . .
O8 Mo1 O9 Mo2 154.4(3) . .
O10 Mo1 O9 Mo2 -103.5(3) . .
O17 Mo1 O9 Mo2 -4.3(2) . .
N8 Mo1 O9 Mo2 74.4(3) 2_756 .
O7 Mo1 O9 Mo4 107.0(11) . .
O8 Mo1 O9 Mo4 -89.6(2) . .
O10 Mo1 O9 Mo4 12.5(2) . .
O17 Mo1 O9 Mo4 111.7(2) . .
N8 Mo1 O9 Mo4 -169.6(2) 2_756 .
O12 Mo4 O9 Mo2 43.1(12) . .
O13' Mo4 O9 Mo2 -66.1(7) 2_756 .
O11 Mo4 O9 Mo2 -162.2(4) . .
O10 Mo4 O9 Mo2 98.8(3) . .
O13 Mo4 O9 Mo2 -65.1(5) 2_756 .
O15 Mo4 O9 Mo2 9.7(3) 2_756 .
O12 Mo4 O9 Mo1 -67.5(11) . .
O13' Mo4 O9 Mo1 -176.7(7) 2_756 .
O11 Mo4 O9 Mo1 87.2(3) . .
O10 Mo4 O9 Mo1 -11.8(2) . .
O13 Mo4 O9 Mo1 -175.7(4) 2_756 .
O15 Mo4 O9 Mo1 -101.0(2) 2_756 .
O7 Mo1 O10 Mo4 178.4(3) . .
O8 Mo1 O10 Mo4 70.5(4) . .
O17 Mo1 O10 Mo4 -85.3(3) . .
O9 Mo1 O10 Mo4 -16.2(3) . .
N8 Mo1 O10 Mo4 -22.6(10) 2_756 .
O12 Mo4 O10 Mo1 -178.4(4) . .
O13' Mo4 O10 Mo1 52.2(17) 2_756 .
O11 Mo4 O10 Mo1 -72.4(4) . .
O13 Mo4 O10 Mo1 49.3(10) 2_756 .
O15 Mo4 O10 Mo1 89.1(3) 2_756 .
O9 Mo4 O10 Mo1 16.0(3) . .
O18 Mo3 O13 Mo4 176.7(6) . 2_756
O19 Mo3 O13 Mo4 -77.6(7) . 2_756
O17 Mo3 O13 Mo4 44.9(14) . 2_756
O13' Mo3 O13 Mo4 -16(4) . 2_756
O15 Mo3 O13 Mo4 22.5(6) . 2_756
O16 Mo3 O13 Mo4 95.0(7) 2_756 2_756
O14 Mo2 O15 Mo3 77.3(3) . .
O16 Mo2 O15 Mo3 -174.7(3) . .
O9 Mo2 O15 Mo3 -54.8(4) . .
O17 Mo2 O15 Mo3 -14.4(2) . .
O15 Mo2 O15 Mo3 -101.1(3) 2_756 .
O14 Mo2 O15 Mo4 -47.7(7) . 2_756
O16 Mo2 O15 Mo4 60.2(6) . 2_756
O9 Mo2 O15 Mo4 -179.9(5) . 2_756
O17 Mo2 O15 Mo4 -139.5(7) . 2_756
O15 Mo2 O15 Mo4 133.8(8) 2_756 2_756
O14 Mo2 O15 Mo2 178.4(3) . 2_756
O16 Mo2 O15 Mo2 -73.6(3) . 2_756
O9 Mo2 O15 Mo2 46.3(5) . 2_756
O17 Mo2 O15 Mo2 86.7(3) . 2_756
O15 Mo2 O15 Mo2 0.0 2_756 2_756
O18 Mo3 O15 Mo2 98.1(7) . .
O19 Mo3 O15 Mo2 -77.2(3) . .
O13 Mo3 O15 Mo2 -176.1(6) . .
O17 Mo3 O15 Mo2 16.2(2) . .
O13' Mo3 O15 Mo2 -168.1(6) . .
O16 Mo3 O15 Mo2 103.1(3) 2_756 .
O18 Mo3 O15 Mo4 -106.2(7) . 2_756
O19 Mo3 O15 Mo4 78.6(3) . 2_756
O13 Mo3 O15 Mo4 -20.4(6) . 2_756
O17 Mo3 O15 Mo4 172.0(3) . 2_756
O13' Mo3 O15 Mo4 -12.3(6) . 2_756
O16 Mo3 O15 Mo4 -101.1(2) 2_756 2_756
O18 Mo3 O15 Mo2 -8.1(7) . 2_756
O19 Mo3 O15 Mo2 176.6(2) . 2_756
O13 Mo3 O15 Mo2 77.7(6) . 2_756
O17 Mo3 O15 Mo2 -90.0(2) . 2_756
O13' Mo3 O15 Mo2 85.8(6) . 2_756
O16 Mo3 O15 Mo2 -3.08(18) 2_756 2_756
O14 Mo2 O16 Mo3 -175.2(3) . 2_756
O9 Mo2 O16 Mo3 -66.7(3) . 2_756
O15 Mo2 O16 Mo3 77.6(3) . 2_756
O17 Mo2 O16 Mo3 11.3(9) . 2_756
O15 Mo2 O16 Mo3 4.2(2) 2_756 2_756
O18 Mo3 O17 Mo1 1.5(7) . .
O19 Mo3 O17 Mo1 -104.3(6) . .
O13 Mo3 O17 Mo1 132.2(11) . .
O13' Mo3 O17 Mo1 149.1(9) . .
O15 Mo3 O17 Mo1 155.5(6) . .
O16 Mo3 O17 Mo1 82.9(6) 2_756 .
O18 Mo3 O17 Mo2 -168.4(3) . .
O19 Mo3 O17 Mo2 85.8(3) . .
O13 Mo3 O17 Mo2 -37.7(11) . .
O13' Mo3 O17 Mo2 -20.7(9) . .
O15 Mo3 O17 Mo2 -14.4(2) . .
O16 Mo3 O17 Mo2 -87.0(3) 2_756 .
O7 Mo1 O17 Mo3 12.5(6) . .
O8 Mo1 O17 Mo3 144.9(6) . .
O10 Mo1 O17 Mo3 -91.0(6) . .
O9 Mo1 O17 Mo3 -166.3(6) . .
N8 Mo1 O17 Mo3 105.8(6) 2_756 .
O7 Mo1 O17 Mo2 -177.5(3) . .
O8 Mo1 O17 Mo2 -45.2(6) . .
O10 Mo1 O17 Mo2 78.9(3) . .
O9 Mo1 O17 Mo2 3.6(2) . .
N8 Mo1 O17 Mo2 -84.3(3) 2_756 .
O14 Mo2 O17 Mo3 -86.3(3) . .
O16 Mo2 O17 Mo3 87.4(7) . .
O9 Mo2 O17 Mo3 170.2(3) . .
O15 Mo2 O17 Mo3 16.5(2) . .
O15 Mo2 O17 Mo3 94.3(3) 2_756 .
O14 Mo2 O17 Mo1 99.2(3) . .
O16 Mo2 O17 Mo1 -87.0(7) . .
O9 Mo2 O17 Mo1 -4.2(2) . .
O15 Mo2 O17 Mo1 -158.0(3) . .
O15 Mo2 O17 Mo1 -80.1(2) 2_756 .
O33 Mo5 O21 Cd1 176.0(5) . .
O29 Mo5 O21 Cd1 -77.6(6) . .
O25 Mo5 O21 Cd1 17.7(6) . .
O28 Mo5 O21 Cd1 19.7(12) . .
N11 Mo5 O21 Cd1 95.8(6) 2_766 .
Mo8 Mo5 O21 Cd1 -76.6(6) . .
N15 Cd1 O21 Mo5 -104.8(6) . .
O22 Cd1 O21 Mo5 -9.0(6) . .
N9 Cd1 O21 Mo5 84.7(6) 2_756 .
O8 Cd1 O21 Mo5 158.9(6) . .
O3W Cd1 O21 Mo5 46.0(15) . .
O23 Mo6 O22 Cd1 -81.8(5) . .
O32 Mo6 O22 Cd1 175.0(4) . .
O25 Mo6 O22 Cd1 16.8(5) . .
O24 Mo6 O22 Cd1 85.6(8) . .
O27 Mo6 O22 Cd1 97.5(5) . .
Mo8 Mo6 O22 Cd1 171.0(2) 2_767 .
N15 Cd1 O22 Mo6 81.1(5) . .
N9 Cd1 O22 Mo6 -96.1(5) 2_756 .
O21 Cd1 O22 Mo6 -15.9(5) . .
O8 Cd1 O22 Mo6 -138.2(8) . .
O3W Cd1 O22 Mo6 172.4(5) . .
O23 Mo6 O24 Mo7 77.4(3) . 2_767
O22 Mo6 O24 Mo7 -90.3(7) . 2_767
O32 Mo6 O24 Mo7 173.5(3) . 2_767
O25 Mo6 O24 Mo7 -15.7(2) . 2_767
O27 Mo6 O24 Mo7 -102.8(3) . 2_767
Mo8 Mo6 O24 Mo7 156.8(3) 2_767 2_767
O23 Mo6 O24 Mo8 -79.3(3) . 2_767
O22 Mo6 O24 Mo8 113.0(6) . 2_767
O32 Mo6 O24 Mo8 16.7(2) . 2_767
O25 Mo6 O24 Mo8 -172.5(3) . 2_767
O27 Mo6 O24 Mo8 100.4(2) . 2_767
O23 Mo6 O24 Mo7 -176.6(3) . .
O22 Mo6 O24 Mo7 15.7(7) . .
O32 Mo6 O24 Mo7 -80.5(2) . .
O25 Mo6 O24 Mo7 90.2(2) . .
O27 Mo6 O24 Mo7 3.17(19) . .
Mo8 Mo6 O24 Mo7 -97.3(2) 2_767 .
O27 Mo7 O24 Mo7 102.0(3) . 2_767
O28 Mo7 O24 Mo7 -150.9(3) 2_767 2_767
O24 Mo7 O24 Mo7 0.000(1) 2_767 2_767
O25 Mo7 O24 Mo7 -75.3(2) 2_767 2_767
O27 Mo7 O24 Mo6 -4.2(2) . .
O28 Mo7 O24 Mo6 102.9(3) 2_767 .
O24 Mo7 O24 Mo6 -106.2(3) 2_767 .
O25 Mo7 O24 Mo6 178.5(2) 2_767 .
O27 Mo7 O24 Mo8 -96.9(3) . 2_767
O28 Mo7 O24 Mo8 10.2(2) 2_767 2_767
O24 Mo7 O24 Mo8 161.1(3) 2_767 2_767
O25 Mo7 O24 Mo8 85.8(2) 2_767 2_767
O23 Mo6 O25 Mo5 110.0(6) . .
O22 Mo6 O25 Mo5 3.6(6) . .
O32 Mo6 O25 Mo5 -135.1(5) . .
O24 Mo6 O25 Mo5 -151.8(6) . .
O27 Mo6 O25 Mo5 -78.8(6) . .
Mo8 Mo6 O25 Mo5 -157.7(5) 2_767 .
O23 Mo6 O25 Mo7 -83.8(3) . 2_767
O22 Mo6 O25 Mo7 169.8(3) . 2_767
O32 Mo6 O25 Mo7 31.1(6) . 2_767
O24 Mo6 O25 Mo7 14.3(2) . 2_767
O27 Mo6 O25 Mo7 87.4(2) . 2_767
Mo8 Mo6 O25 Mo7 8.4(3) 2_767 2_767
O33 Mo5 O25 Mo6 -143.2(6) . .
O21 Mo5 O25 Mo6 -16.2(6) . .
O29 Mo5 O25 Mo6 87.3(6) . .
O28 Mo5 O25 Mo6 164.5(6) . .
N11 Mo5 O25 Mo6 -103.9(6) 2_766 .
Mo8 Mo5 O25 Mo6 122.2(5) . .
O33 Mo5 O25 Mo7 50.7(6) . 2_767
O21 Mo5 O25 Mo7 177.7(3) . 2_767
O29 Mo5 O25 Mo7 -78.9(3) . 2_767
O28 Mo5 O25 Mo7 -1.6(2) . 2_767
N11 Mo5 O25 Mo7 90.0(3) 2_766 2_767
Mo8 Mo5 O25 Mo7 -44.0(2) . 2_767
O34 Mo7 O27 Mo6 -176.0(3) . .
O28 Mo7 O27 Mo6 -67.3(3) 2_767 .
O24 Mo7 O27 Mo6 77.9(3) 2_767 .
O25 Mo7 O27 Mo6 11.6(9) 2_767 .
O24 Mo7 O27 Mo6 4.3(3) . .
O22 Mo6 O27 Mo7 -179.6(4) . .
O32 Mo6 O27 Mo7 73.4(3) . .
O25 Mo6 O27 Mo7 -79.4(3) . .
O24 Mo6 O27 Mo7 -4.9(3) . .
Mo8 Mo6 O27 Mo7 39.4(3) 2_767 .
O33 Mo5 O28 Mo7 -157.4(3) . 2_767
O21 Mo5 O28 Mo7 -0.3(9) . 2_767
O29 Mo5 O28 Mo7 101.0(3) . 2_767
O25 Mo5 O28 Mo7 1.9(2) . 2_767
N11 Mo5 O28 Mo7 -76.4(3) 2_766 2_767
Mo8 Mo5 O28 Mo7 114.8(3) . 2_767
O33 Mo5 O28 Mo8 87.9(3) . .
O21 Mo5 O28 Mo8 -115.0(7) . .
O29 Mo5 O28 Mo8 -13.8(2) . .
O25 Mo5 O28 Mo8 -112.9(2) . .
N11 Mo5 O28 Mo8 168.8(2) 2_766 .
O30 Mo8 O28 Mo7 161.6(3) . 2_767
O31 Mo8 O28 Mo7 -45.0(10) . 2_767
O32 Mo8 O28 Mo7 62.3(3) 2_767 2_767
O29 Mo8 O28 Mo7 -98.8(3) . 2_767
O24 Mo8 O28 Mo7 -11.8(3) 2_767 2_767
Mo5 Mo8 O28 Mo7 -111.8(3) . 2_767
Mo6 Mo8 O28 Mo7 29.5(2) 2_767 2_767
O30 Mo8 O28 Mo5 -86.6(3) . .
O31 Mo8 O28 Mo5 66.8(10) . .
O32 Mo8 O28 Mo5 174.1(3) 2_767 .
O29 Mo8 O28 Mo5 13.0(2) . .
O24 Mo8 O28 Mo5 100.0(2) 2_767 .
Mo6 Mo8 O28 Mo5 141.36(16) 2_767 .
O33 Mo5 O29 Mo8 -72.5(4) . .
O21 Mo5 O29 Mo8 178.8(3) . .
O25 Mo5 O29 Mo8 86.9(3) . .
O28 Mo5 O29 Mo8 17.7(3) . .
N11 Mo5 O29 Mo8 29.3(15) 2_766 .
O30 Mo8 O29 Mo5 70.2(4) . .
O31 Mo8 O29 Mo5 176.0(3) . .
O32 Mo8 O29 Mo5 -57.6(7) 2_767 .
O24 Mo8 O29 Mo5 -91.0(3) 2_767 .
O28 Mo8 O29 Mo5 -17.0(3) . .
Mo6 Mo8 O29 Mo5 -90.9(3) 2_767 .
O23 Mo6 O32 Mo8 76.5(3) . 2_767
O22 Mo6 O32 Mo8 -175.3(3) . 2_767
O25 Mo6 O32 Mo8 -37.9(6) . 2_767
O24 Mo6 O32 Mo8 -21.3(3) . 2_767
O27 Mo6 O32 Mo8 -94.7(3) . 2_767
O21 Mo5 O33 Cd2 -52.7(5) . .
O29 Mo5 O33 Cd2 -160.2(4) . .
O25 Mo5 O33 Cd2 71.5(8) . .
O28 Mo5 O33 Cd2 119.8(5) . .
N11 Mo5 O33 Cd2 32.6(5) 2_766 .
Mo8 Mo5 O33 Cd2 166.7(4) . .
O1W Cd2 O33 Mo5 -117.7(7) . .
N3 Cd2 O33 Mo5 62.9(5) 2_655 .
N6 Cd2 O33 Mo5 8(2) 2_655 .
N12 Cd2 O33 Mo5 -31.9(5) 2_766 .
O2W Cd2 O33 Mo5 151.5(6) . .
C6 C5 C4 C3 5.4(16) . .
C43 C5 C4 C3 -179.3(10) . .
C6 C5 C4 C34 -175.4(9) . .
C43 C5 C4 C34 -0.1(14) . .
C5 C4 C3 C2 -8.0(16) . .
C34 C4 C3 C2 172.8(9) . .
C5 C4 C3 C25 178.1(11) . .
C34 C4 C3 C25 -1.1(16) . .
C6 C1 C2 C3 0.2(17) . .
C7 C1 C2 C3 -173.7(10) . .
C6 C1 C2 C16 -173.6(11) . .
C7 C1 C2 C16 12.5(17) . .
C4 C3 C2 C1 5.3(16) . .
C25 C3 C2 C1 179.2(11) . .
C4 C3 C2 C16 179.3(10) . .
C25 C3 C2 C16 -6.7(16) . .
C26 O3 C25 C3 -175(3) . .
C4 C3 C25 O3 -108(2) . .
C2 C3 C25 O3 78(2) . .
C4 C3 C25 O3' -107(3) . .
C2 C3 C25 O3' 80(3) . .
C26 O3' C25 C3 -174(3) . .
C35 O4 C34 C4 163.6(9) . .
C3 C4 C34 O4 99.7(11) . .
C5 C4 C34 O4 -79.5(12) . .
C25 O3' C26 C27 170(3) . .
C25 O3' C26 C30 -13(6) . .
C25 O3' C26 O3 5(20) . .
C25 O3 C26 C27 171(3) . .
C25 O3 C26 C30 -9(4) . .
C34 O4 C35 C40 34.7(16) . .
C34 O4 C35 C36 -142.7(10) . .
O3' C26 C27 C28 178(3) . .
C30 C26 C27 C28 1.0(18) . .
O3 C26 C27 C28 -179(2) . .
C26 C27 C28 C29 -1(2) . .
O3' C26 C30 C31 -175(4) . .
C27 C26 C30 C31 0.8(16) . .
O3 C26 C30 C31 -179(2) . .
C38 C37 C36 C35 0.5(17) . .
N10 C37 C36 C35 -174.6(10) . .
O4 C35 C36 C37 178.3(10) . .
C40 C35 C36 C37 0.8(18) . .
C27 C28 C29 C31 -0.5(19) . .
C40 C39 C38 C37 -2(2) . .
C36 C37 C38 C39 0.1(18) . .
N10 C37 C38 C39 175.1(11) . .
O4 C35 C40 C39 -179.9(12) . .
C36 C35 C40 C39 -3(2) . .
C38 C39 C40 C35 3(2) . .
C36 C37 N10 C41 28.4(15) . .
C38 C37 N10 C41 -146.8(10) . .
C36 C37 N10 C42 -153.7(12) . .
C38 C37 N10 C42 31.1(17) . .
C28 C29 C31 C30 2.4(17) . .
C28 C29 C31 N7 -177.2(10) . .
C26 C30 C31 C29 -2.6(16) . .
C26 C30 C31 N7 177.0(9) . .
C29 C31 N7 C33 133.4(12) . .
C30 C31 N7 C33 -46.2(15) . .
C29 C31 N7 C32 -48.4(16) . .
C30 C31 N7 C32 132.0(11) . .
C33 N7 C32 N9 0.7(13) . .
C31 N7 C32 N9 -177.8(10) . .
C32 N7 C33 N8 0.5(12) . .
C31 N7 C33 N8 179.1(9) . .
C8 O1 O1' C7 -117.6(18) . .
C7 O1 O1' C8 117.6(18) . .
C8 O1 C7 O1' 92(7) . .
O1' O1 C7 C1 75(6) . .
C8 O1 C7 C1 167.1(18) . .
C8 O1' C7 O1 -54(5) . .
O1 O1' C7 C1 -111(6) . .
C8 O1' C7 C1 -165(2) . .
C2 C1 C7 O1 -100.9(16) . .
C6 C1 C7 O1 85.1(17) . .
C2 C1 C7 O1' -78.0(19) . .
C6 C1 C7 O1' 108.0(18) . .
N7 C33 N8 N9 -1.5(12) . .
N7 C33 N8 Mo1 -178.7(7) . 2_756
N7 C32 N9 N8 -1.6(12) . .
N7 C32 N9 Cd1 179.7(7) . 2_756
C33 N8 N9 C32 1.9(11) . .
Mo1 N8 N9 C32 179.3(7) 2_756 .
C33 N8 N9 Cd1 -179.2(7) . 2_756
Mo1 N8 N9 Cd1 -1.8(10) 2_756 2_756
C12 C13 C8 O1 168.4(16) . .
C12 C13 C8 C9 -4.5(19) . .
C12 C13 C8 O1' -165(2) . .
O1' O1 C8 C13 115(6) . .
C7 O1 C8 C13 28(3) . .
O1' O1 C8 C9 -72(7) . .
C7 O1 C8 C9 -158.4(17) . .
C7 O1 C8 O1' -86(7) . .
O1 O1' C8 C13 -80(7) . .
C7 O1' C8 C13 -19(4) . .
C7 O1' C8 O1 61(6) . .
O1 O1' C8 C9 117(6) . .
C7 O1' C8 C9 177.7(18) . .
C11 C10 C9 C8 -2.2(19) . .
N1 C10 C9 C8 177.4(11) . .
C13 C8 C9 C10 5(2) . .
O1 C8 C9 C10 -168.4(16) . .
O1' C8 C9 C10 168(2) . .
C11 C10 N1 C14 93.2(17) . .
C9 C10 N1 C14 -86.5(19) . .
C11 C10 N1 C15 -90.0(18) . .
C9 C10 N1 C15 90.4(17) . .
C8 C13 C12 C11 2.1(18) . .
C9 C10 C11 C12 0.0(18) . .
N1 C10 C11 C12 -179.7(11) . .
C13 C12 C11 C10 0.2(18) . .
C15 N1 C14 N2 -0.1(19) . .
C10 N1 C14 N2 177.3(14) . .
C14 N1 C15 N3 3.3(19) . .
C10 N1 C15 N3 -174.2(13) . .
N12 N11 C41 N10 -2.2(11) . .
Mo5 N11 C41 N10 -170.5(6) 2_766 .
C42 N10 C41 N11 0.1(11) . .
C37 N10 C41 N11 178.4(9) . .
C41 N11 N12 C42 3.4(12) . .
Mo5 N11 N12 C42 173.1(8) 2_766 .
C41 N11 N12 Cd2 -174.0(6) . 2_766
Mo5 N11 N12 Cd2 -4.4(10) 2_766 2_766
N1 C15 N3 N2 -5.1(19) . .
N1 C15 N3 Cd2 163.5(10) . 2_655
N11 N12 C42 N10 -3.5(14) . .
Cd2 N12 C42 N10 173.5(8) 2_766 .
C41 N10 C42 N12 2.2(13) . .
C37 N10 C42 N12 -176.0(10) . .
N1 C14 N2 N3 -3(2) . .
C15 N3 N2 C14 4.7(18) . .
Cd2 N3 N2 C14 -165.4(11) 2_655 .
C17 O2 C16 O2' -132(2) . .
C17 O2 C16 C2 82.4(17) . .
C1 C2 C16 O2' -120.9(17) . .
C3 C2 C16 O2' 65.1(19) . .
C1 C2 C16 O2 32.5(19) . .
C3 C2 C16 O2 -141.4(13) . .
O2 C16 O2' C17' 67(3) . .
C2 C16 O2' C17' -145(2) . .
C16 O2' C17' C18' -12(3) . .
C16 O2' C17' C22' 163.2(18) . .
C22' C17' C18' C19' 0.0 . .
O2' C17' C18' C19' 175(3) . .
C17' C18' C19' C20' 0.0 . .
C18' C19' C20' C21' 0.0 . .
C19' C20' C21' C22' 0.0 . .
C19' C20' C21' N4' -179(3) . .
C20' C21' C22' C17' 0.0 . .
N4' C21' C22' C17' 179(3) . .
C18' C17' C22' C21' 0.0 . .
O2' C17' C22' C21' -175(3) . .
C24 N4 C23 N5 -1(2) . .
C21 N4 C23 N5 178.7(17) . .
C16 O2 C17 C18 -26.9(17) . .
C16 O2 C17 C22 155.5(10) . .
C22 C17 C18 C19 0.0 . .
O2 C17 C18 C19 -177.6(14) . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C21 0.0 . .
C19 C20 C21 C22 0.0 . .
C19 C20 C21 N4 176.5(13) . .
C24 N4 C21 C20 -47(2) . .
C23 N4 C21 C20 133.9(16) . .
C24 N4 C21 C22 129.9(18) . .
C23 N4 C21 C22 -50(2) . .
C20 C21 C22 C17 0.0 . .
N4 C21 C22 C17 -176.5(13) . .
C18 C17 C22 C21 0.0 . .
O2 C17 C22 C21 177.8(13) . .
C22' C21' N4' C23' 32(5) . .
C20' C21' N4' C23' -149(4) . .
C22' C21' N4' C24' -164(2) . .
C20' C21' N4' C24' 16(4) . .
C23' N5' N6' C24' 9(3) . .
N5' N6' C24' N4' 0.0 . .
C23' N4' C24' N6' -9(4) . .
C21' N4' C24' N6' -176(3) . .
N4 C23 N5 N6 5(3) . .
C24 N6 N5 C23 -7(2) . .
Cd2 N6 N5 C23 -148.5(15) 2_655 .
C23 N4 C24 N6 -4(2) . .
C21 N4 C24 N6 176.5(16) . .
N5 N6 C24 N4 7(2) . .
Cd2 N6 C24 N4 150.4(13) 2_655 .
C24' N4' C23' N5' 15(6) . .
C21' N4' C23' N5' -178(3) . .
N6' N5' C23' N4' -15(6) . .
O18 Mo3 O13' Mo4 171.2(9) . 2_756
O19 Mo3 O13' Mo4 -82.2(11) . 2_756
O13 Mo3 O13' Mo4 158(6) . 2_756
O17 Mo3 O13' Mo4 25.0(17) . 2_756
O15 Mo3 O13' Mo4 18.5(9) . 2_756
O16 Mo3 O13' Mo4 90.8(11) 2_756 2_756
O14W O9W O11W O12W 27(4) . .
O9W O11W O12W O14W -29(4) . .
O9W O11W O12W O15W 3(5) . .
O11W O9W O12W O14W 144(5) . .
O11W O9W O12W O15W -178(4) . .
O14W O9W O12W O15W 38(4) . .
O14W O9W O12W O11W -144(5) . .
O11W O12W O14W O15W 151(4) . .
O9W O12W O14W O15W 131(5) . .
O15W O12W O14W O9W -131(5) . .
O11W O12W O14W O9W 21(3) . .
O11W O9W O14W O12W -36(5) . .
O11W O9W O14W O15W -95(7) . .
O12W O9W O14W O15W -60(6) . .
O9W O14W O15W O12W 62(6) . .
O11W O12W O15W O14W -41(6) . .
O9W O12W O15W O14W -39(4) . .
