#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/56/2205649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205649
loop_
_publ_author_name
'Lin, Rong-Guang'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Ng, Seik Weng'
_publ_section_title
;
 A hydrated co-crystal of
 bis(μ-oxo-κ²O:O)bis[aquaoxodichloromolybdenum(VI)]
 with cucurbit[6]uril
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m885
_journal_page_last               m888
_journal_paper_doi               10.1107/S1600536805010858
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mo2 O4 Cl4 (H2O)2] , (C36 H36 N24 O12) , 10.5H2 O'
_chemical_formula_moiety
'C36 H36 N24 O12 , O4 Cl4 (H2 O)2 Mo2 , 10.5H2 O'
_chemical_formula_sum            'C36 H61 Cl4 Mo2 N24 O28.5'
_chemical_formula_weight         1619.77
_chemical_name_systematic
;
Bis[μ-oxoaquadichloromolybdenum(VI)]--cucurbit[6]uril 10.5-hydrate
;
_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           SHELXL97
_cell_angle_alpha                106.0820(10)
_cell_angle_beta                 105.3860(10)
_cell_angle_gamma                106.5200(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4125(5)
_cell_length_b                   15.4864(6)
_cell_length_c                   17.5542(7)
_cell_measurement_reflns_used    8301
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     2883.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24428
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0814P)²+8.1614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                11649
_reflns_number_total             12659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6642.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C36 H61 Cl4 Mo2 N24 O28.50'
_cod_database_code               2205649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 0.60746(2) 0.334298(19) 0.844003(17) 0.01660(8) Uani d . 1 . . Mo
Mo2 0.45234(2) 0.179157(19) 0.716433(17) 0.01717(8) Uani d . 1 . . Mo
Cl1 0.59089(15) 0.47195(10) 0.93595(9) 0.0593(3) Uani d . 1 . . Cl
Cl2 0.83062(8) 0.42171(6) 0.89688(6) 0.02733(18) Uani d . 1 . . Cl
Cl3 0.22912(8) 0.10991(6) 0.63950(6) 0.02900(19) Uani d . 1 . . Cl
Cl4 0.47979(10) 0.06971(7) 0.59802(7) 0.0390(2) Uani d . 1 . . Cl
O1 0.9720(2) 0.5054(2) 0.74476(18) 0.0336(6) Uani d . 1 . . O
O2 0.5981(3) 0.4594(2) 0.41654(17) 0.0332(6) Uani d . 1 . . O
O3 1.1486(2) 0.7330(2) 0.76140(18) 0.0308(6) Uani d . 1 . . O
O4 0.7872(3) 0.6859(2) 0.43772(18) 0.0410(7) Uani d . 1 . . O
O5 1.3632(2) 0.76091(19) 0.69062(15) 0.0249(5) Uani d . 1 . . O
O6 0.9999(2) 0.7096(2) 0.35269(17) 0.0302(6) Uani d . 1 . . O
O7 0.6779(2) 0.77056(19) 0.75935(17) 0.0275(5) Uani d . 1 . . O
O8 0.6833(3) 1.06307(19) 1.08288(16) 0.0289(6) Uani d . 1 . . O
O9 0.7813(2) 0.64015(18) 0.86873(16) 0.0246(5) Uani d . 1 . . O
O10 0.8346(2) 0.95723(18) 1.18661(17) 0.0283(6) Uani d . 1 . . O
O11 1.0998(2) 0.7571(2) 0.95076(17) 0.0337(6) Uani d . 1 . . O
O12 1.1398(2) 1.03028(19) 1.29138(17) 0.0297(6) Uani d . 1 . . O
O13 0.6217(2) 0.28867(18) 0.92072(16) 0.0273(5) Uani d . 1 . . O
O14 0.4414(2) 0.10072(18) 0.76637(16) 0.0248(5) Uani d . 1 . . O
O15 0.6244(2) 0.24796(16) 0.74973(15) 0.0196(5) Uani d . 1 . . O
O16 0.4351(2) 0.29330(17) 0.78371(15) 0.0207(5) Uani d . 1 . . O
O1W 0.6288(2) 0.44041(17) 0.77717(15) 0.0228(5) Uani d . 1 . . O
H11 0.6861 0.4942 0.8074 0.050 Uiso d . 1 . . H
H12 0.5664 0.4520 0.7608 0.050 Uiso d . 1 . . H
O2W 0.4299(2) 0.25623(19) 0.61839(16) 0.0256(5) Uani d . 1 . . O
H21 0.3967 0.2960 0.6243 0.050 Uiso d . 1 . . H
H22 0.4060 0.2226 0.5666 0.050 Uiso d D 1 . . H
O3W 0.4309(3) 0.4608(3) 0.7047(2) 0.0421(7) Uani d U 1 . . O
H31 0.4125 0.4832 0.6672 0.050 Uiso d . 1 . . H
H32 0.3731 0.4477 0.7212 0.050 Uiso d . 1 . . H
O4W 0.2475(3) 0.3547(2) 0.7529(2) 0.0371(6) Uani d U 1 . . O
H41 0.2892 0.3208 0.7480 0.050 Uiso d . 1 . . H
H42 0.1798 0.3234 0.7132 0.050 Uiso d . 1 . . H
O5W 0.4050(6) 0.5109(4) 0.8859(4) 0.036(2) Uani d PU 0.537(14) A 1 O
H51 0.3707 0.5267 0.9201 0.050 Uiso d . 1 B 1 H
H52 0.3515 0.4605 0.8446 0.050 Uiso d . 1 C 1 H
O5' 0.3453(10) 0.5272(6) 0.9108(5) 0.055(3) Uani d PU 0.463(14) A 2 O
O6W 0.3312(4) 0.1247(3) 0.4535(2) 0.0704(13) Uani d U 1 . . O
H61 0.3173 0.0810 0.4076 0.050 Uiso d D 1 . . H
H62 0.2657 0.1116 0.4627 0.050 Uiso d D 1 . . H
O7W 0.3257(11) -0.0436(9) 0.4110(8) 0.206(5) Uani d U 1 . . O
H71 0.3220 -0.0928 0.3696 0.050 Uiso d . 1 . . H
H72 0.2498 -0.0580 0.4036 0.050 Uiso d D 1 . . H
O8W 1.1187(4) 0.4680(3) 0.6336(3) 0.0751(13) Uani d U 1 . . O
H81 1.1411 0.4450 0.5934 0.050 Uiso d D 1 . . H
H82 1.0633 0.4204 0.6323 0.050 Uiso d . 1 . . H
O9W 1.1348(3) 0.5295(3) 0.9029(2) 0.0572(10) Uani d U 1 . . O
H91 1.1299 0.5490 0.9512 0.050 Uiso d . 1 . . H
H92 1.0698 0.5240 0.8672 0.050 Uiso d . 1 . . H
O10W 1.3020(3) 0.6148(2) 0.7409(2) 0.0399(7) Uani d U 1 . . O
H101 1.3199 0.6500 0.7140 0.050 Uiso d . 1 . . H
H102 1.2502 0.5607 0.7061 0.050 Uiso d D 1 . . H
O11W 1.2667(3) 0.6789(3) 0.8744(2) 0.0451(8) Uani d U 1 . . O
H111 1.2159 0.7008 0.8546 0.050 Uiso d . 1 . . H
H112 1.2747 0.6432 0.8321 0.050 Uiso d . 1 . . H
O12W 0.9333(5) 1.0992(4) 1.1297(4) 0.0593(18) Uani d PU 0.705(11) . . O
H121 0.9544 1.0704 1.0917 0.050 Uiso d . 1 . . H
H122 0.8805 1.1165 1.1064 0.050 Uiso d . 1 . . H
O12' 1.0770(15) 1.1282(14) 1.0802(12) 0.085(6) Uani d PU 0.295(11) . . O
O13W 0.946(3) 0.538(2) 0.5397(15) 0.121(7) Uani d P 0.25 D -1 O
O13' 1.076(3) 0.594(2) 0.5325(15) 0.121(7) Uani d P 0.25 E -2 O
N1 0.7798(3) 0.4069(2) 0.64596(18) 0.0220(6) Uani d . 1 . . N
N2 0.6295(3) 0.3891(2) 0.51503(18) 0.0215(6) Uani d . 1 . . N
N3 0.8304(3) 0.5663(2) 0.69580(19) 0.0232(6) Uani d . 1 . . N
N4 0.6856(3) 0.5492(2) 0.56199(19) 0.0230(6) Uani d . 1 . . N
N5 0.9530(3) 0.7228(2) 0.7040(2) 0.0254(6) Uani d . 1 . . N
N6 0.8045(3) 0.7119(2) 0.5768(2) 0.0268(6) Uani d . 1 . . N
N7 1.0997(3) 0.8239(2) 0.68472(19) 0.0228(6) Uani d . 1 . . N
N8 0.9516(3) 0.8060(2) 0.55287(19) 0.0239(6) Uani d . 1 . . N
N9 1.2607(3) 0.8423(2) 0.62929(18) 0.0225(6) Uani d . 1 . . N
N10 1.1079(3) 0.8140(2) 0.49380(19) 0.0229(6) Uani d . 1 . . N
N11 1.3405(3) 0.7564(2) 0.55489(18) 0.0220(6) Uani d . 1 . . N
N12 1.2015(3) 0.7446(2) 0.42053(18) 0.0245(6) Uani d . 1 . . N
N13 0.6291(3) 0.9026(2) 0.81093(18) 0.0198(5) Uani d . 1 . . N
N14 0.6244(3) 1.0164(2) 0.93701(18) 0.0204(6) Uani d . 1 . . N
N15 0.5905(3) 0.7851(2) 0.86106(18) 0.0201(6) Uani d . 1 . . N
N16 0.5960(3) 0.9021(2) 0.98990(18) 0.0230(6) Uani d . 1 . . N
N17 0.6719(3) 0.6988(2) 0.94186(18) 0.0202(6) Uani d . 1 . . N
N18 0.6895(3) 0.8220(2) 1.07105(19) 0.0215(6) Uani d . 1 . . N
N19 0.8389(3) 0.6877(2) 1.01472(18) 0.0216(6) Uani d . 1 . . N
N20 0.8566(3) 0.8101(2) 1.14469(18) 0.0219(6) Uani d . 1 . . N
N21 1.0575(2) 0.7584(2) 1.07165(18) 0.0202(6) Uani d . 1 . . N
N22 1.0753(3) 0.8675(2) 1.20886(19) 0.0220(6) Uani d . 1 . . N
N23 1.2367(2) 0.8589(2) 1.08683(18) 0.0197(5) Uani d . 1 . . N
N24 1.2505(3) 0.9695(2) 1.22090(18) 0.0210(6) Uani d . 1 . . N
C1 0.8712(3) 0.4947(3) 0.7002(2) 0.0231(7) Uani d . 1 . . C
C2 0.6687(3) 0.4177(2) 0.6065(2) 0.0189(6) Uani d . 1 . . C
H2 0.6050 0.3866 0.6229 0.023 Uiso calc R 1 . . H
C3 0.7051(3) 0.5295(2) 0.6396(2) 0.0207(6) Uani d . 1 . . C
H3 0.6563 0.5493 0.6694 0.025 Uiso calc R 1 . . H
C4 0.6352(3) 0.4653(3) 0.4898(2) 0.0220(7) Uani d . 1 . . C
C5 0.9011(3) 0.6678(3) 0.7489(2) 0.0248(7) Uani d . 1 . . C
H5A 0.9652 0.6728 0.7969 0.030 Uiso calc R 1 . . H
H5B 0.8505 0.6960 0.7706 0.030 Uiso calc R 1 . . H
C6 0.6869(3) 0.6420(3) 0.5598(3) 0.0269(7) Uani d . 1 . . C
H6A 0.6328 0.6312 0.5044 0.032 Uiso calc R 1 . . H
H6B 0.6562 0.6696 0.6011 0.032 Uiso calc R 1 . . H
C7 1.0746(3) 0.7569(3) 0.7203(2) 0.0229(7) Uani d . 1 . . C
C8 0.8927(3) 0.7736(2) 0.6619(2) 0.0222(7) Uani d . 1 . . C
H8 0.8596 0.8093 0.6966 0.027 Uiso calc R 1 . . H
C9 0.9954(3) 0.8420(2) 0.6452(2) 0.0210(6) Uani d . 1 . . C
H9 1.0071 0.9091 0.6699 0.025 Uiso calc R 1 . . H
C10 0.8424(3) 0.7294(3) 0.5143(2) 0.0269(7) Uani d . 1 . . C
C11 1.0142(3) 0.8488(3) 0.5060(2) 0.0233(7) Uani d . 1 . . C
H11A 1.0504 0.9182 0.5359 0.028 Uiso calc R 1 . . H
H11B 0.9564 0.8348 0.4510 0.028 Uiso calc R 1 . . H
C12 1.2230(3) 0.8812(3) 0.6985(2) 0.0229(7) Uani d . 1 . . C
H12A 1.2767 0.8843 0.7508 0.027 Uiso calc R 1 . . H
H12B 1.2302 0.9465 0.7051 0.027 Uiso calc R 1 . . H
C13 1.3231(3) 0.7829(2) 0.6304(2) 0.0205(6) Uani d . 1 . . C
C14 1.2344(3) 0.8610(2) 0.5519(2) 0.0210(6) Uani d . 1 . . C
H14 1.2662 0.9295 0.5637 0.025 Uiso calc R 1 . . H
C15 1.2974(3) 0.8070(2) 0.5023(2) 0.0212(7) Uani d . 1 . . C
H15 1.3631 0.8517 0.4963 0.025 Uiso calc R 1 . . H
C16 1.0932(3) 0.7513(3) 0.4164(2) 0.0226(7) Uani d . 1 . . C
C17 1.2180(3) 0.6841(3) 0.3490(2) 0.0237(7) Uani d . 1 . . C
H17A 1.1534 0.6704 0.2973 0.028 Uiso calc R 1 . . H
H17B 1.2927 0.7198 0.3458 0.028 Uiso calc R 1 . . H
C18 1.4256(3) 0.7116(2) 0.5448(2) 0.0221(7) Uani d . 1 . . C
H18A 1.4714 0.7145 0.5996 0.027 Uiso calc R 1 . . H
H18B 1.4812 0.7488 0.5258 0.027 Uiso calc R 1 . . H
C19 0.6368(3) 0.8142(2) 0.8055(2) 0.0199(6) Uani d . 1 . . C
C20 0.6434(3) 0.9417(2) 0.7467(2) 0.0218(7) Uani d . 1 . . C
H20A 0.6485 0.8936 0.7011 0.026 Uiso calc R 1 . . H
H20B 0.5729 0.9542 0.7233 0.026 Uiso calc R 1 . . H
C21 0.5595(3) 0.9278(2) 0.8615(2) 0.0181(6) Uani d . 1 . . C
H21A 0.4850 0.9276 0.8270 0.022 Uiso calc R 1 . . H
C22 0.6582(3) 1.1120(2) 0.9351(2) 0.0199(6) Uani d . 1 . . C
H22A 0.6740 1.1581 0.9903 0.024 Uiso calc R 1 . . H
H22B 0.5911 1.1145 0.8945 0.024 Uiso calc R 1 . . H
C23 0.5359(3) 0.8473(2) 0.8985(2) 0.0184(6) Uani d . 1 . . C
H23 0.4508 0.8124 0.8827 0.022 Uiso calc R 1 . . H
C24 0.6402(3) 1.0003(2) 1.0108(2) 0.0210(6) Uani d . 1 . . C
C25 0.5967(3) 0.8602(3) 1.0539(2) 0.0205(6) Uani d . 1 . . C
H25A 0.6077 0.9092 1.1060 0.025 Uiso calc R 1 . . H
H25B 0.5192 0.8087 1.0354 0.025 Uiso calc R 1 . . H
C26 0.5773(3) 0.6923(2) 0.8686(2) 0.0199(6) Uani d . 1 . . C
H26A 0.5774 0.6488 0.8176 0.024 Uiso calc R 1 . . H
H26B 0.5003 0.6649 0.8727 0.024 Uiso calc R 1 . . H
C27 0.6705(3) 0.7217(2) 1.0272(2) 0.0176(6) Uani d . 1 . . C
H27 0.5993 0.6772 1.0280 0.021 Uiso calc R 1 . . H
C28 0.7877(3) 0.7134(2) 1.0786(2) 0.0195(6) Uani d . 1 . . C
H28 0.7700 0.6646 1.1023 0.023 Uiso calc R 1 . . H
C29 0.7975(3) 0.8719(2) 1.1391(2) 0.0206(6) Uani d . 1 . . C
C30 0.7665(3) 0.6733(2) 0.9353(2) 0.0194(6) Uani d . 1 . . C
C31 0.9493(3) 0.6698(2) 1.0304(2) 0.0222(7) Uani d . 1 . . C
H31A 0.9494 0.6319 0.9769 0.027 Uiso calc R 1 . . H
H31B 0.9508 0.6323 1.0656 0.027 Uiso calc R 1 . . H
C32 1.1283(3) 0.7879(2) 1.0286(2) 0.0215(7) Uani d . 1 . . C
C33 1.1221(3) 0.8038(2) 1.1632(2) 0.0196(6) Uani d . 1 . . C
H33 1.1309 0.7565 1.1875 0.024 Uiso calc R 1 . . H
C34 0.9614(3) 0.8343(3) 1.2191(2) 0.0221(7) Uani d . 1 . . C
H34A 0.9621 0.8841 1.2664 0.027 Uiso calc R 1 . . H
H34B 0.9536 0.7777 1.2332 0.027 Uiso calc R 1 . . H
C35 1.1535(3) 0.9632(2) 1.2445(2) 0.0211(6) Uani d . 1 . . C
C36 1.2463(3) 0.8747(2) 1.1734(2) 0.0188(6) Uani d . 1 . . C
H36 1.3120 0.8611 1.2037 0.023 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 Mo1 O15 . . 107.30(10) yes
O13 Mo1 O16 . . 106.30(10) yes
O13 Mo1 O1W . . 161.50(10) yes
O13 Mo1 Cl1 . . 90.00(10) yes
O13 Mo1 Cl2 . . 91.20(10) yes
O15 Mo1 O16 . . 92.90(10) yes
O15 Mo1 O1W . . 86.00(10) yes
O15 Mo1 Cl1 . . 162.40(10) yes
O15 Mo1 Cl2 . . 85.90(10) yes
O16 Mo1 O1W . . 85.30(10) yes
O16 Mo1 Cl1 . . 85.00(10) yes
O16 Mo1 Cl2 . . 162.00(10) yes
O1W Mo1 Cl1 . . 76.42(7) yes
O1W Mo1 Cl2 . . 76.78(7) yes
Cl1 Mo1 Cl2 . . 90.72(4) yes
O13 Mo1 Mo2 . . 99.00(9) no
O15 Mo1 Mo2 . . 48.42(7) no
O16 Mo1 Mo2 . . 48.52(7) no
O1W Mo1 Mo2 . . 99.44(6) no
Cl1 Mo1 Mo2 . . 133.37(4) no
Cl2 Mo1 Mo2 . . 134.26(2) no
O14 Mo2 O15 . . 104.80(10) yes
O14 Mo2 O16 . . 108.40(10) yes
O14 Mo2 O2W . . 166.10(10) yes
O14 Mo2 Cl3 . . 91.40(10) yes
O14 Mo2 Cl4 . . 92.80(10) yes
O15 Mo2 O16 . . 92.50(10) yes
O15 Mo2 O2W . . 85.40(10) yes
O15 Mo2 Cl3 . . 163.00(10) yes
O15 Mo2 Cl4 . . 82.20(10) yes
O16 Mo2 O2W . . 80.00(10) yes
O16 Mo2 Cl3 . . 87.20(10) yes
O16 Mo2 Cl4 . . 158.80(10) yes
O2W Mo2 Cl3 . . 77.80(10) yes
O2W Mo2 Cl4 . . 79.10(10) yes
Cl3 Mo2 Cl4 . . 91.95(4) yes
O14 Mo2 Mo1 . . 98.75(9) no
O15 Mo2 Mo1 . . 48.01(7) no
O16 Mo2 Mo1 . . 48.48(7) no
O2W Mo2 Mo1 . . 95.09(6) no
Cl4 Mo2 Mo1 . . 130.21(3) no
Cl3 Mo2 Mo1 . . 135.56(3) no
Mo1 O15 Mo2 . . 83.57(9) no
Mo1 O16 Mo2 . . 83.00(9) no
Mo1 O1W H11 . . 113.4 no
Mo1 O1W H12 . . 113.0 no
H11 O1W H12 . . 106.8 no
Mo2 O2W H21 . . 118.6 no
Mo2 O2W H22 . . 118.5 no
H21 O2W H22 . . 108.8 no
H31 O3W H32 . . 107.7 no
H41 O4W H42 . . 107.6 no
H51 O5W H52 . . 105.3 no
H61 O6W H62 . . 106.4 no
H71 O7W H72 . . 101.8 no
H81 O8W H82 . . 106.0 no
H91 O9W H92 . . 106.0 no
H101 O10W H102 . . 108.5 no
H111 O11W H112 . . 106.4 no
H121 O12W H122 . . 107.5 no
C1 N1 C17 . 2_766 122.1(3) no
C1 N1 C2 . . 112.0(3) no
C17 N1 C2 2_766 . 122.6(3) no
C4 N2 C2 . . 113.1(3) no
C4 N2 C18 . 2_766 122.8(3) no
C2 N2 C18 . 2_766 123.6(3) no
C1 N3 C5 . . 123.0(3) no
C1 N3 C3 . . 113.1(3) no
C5 N3 C3 . . 123.5(3) no
C4 N4 C6 . . 122.9(3) no
C4 N4 C3 . . 112.2(3) no
C6 N4 C3 . . 122.8(3) no
C7 N5 C8 . . 112.4(3) no
C7 N5 C5 . . 122.0(3) no
C8 N5 C5 . . 122.5(3) no
C10 N6 C6 . . 123.6(3) no
C10 N6 C8 . . 112.9(3) no
C6 N6 C8 . . 123.5(3) no
C7 N7 C9 . . 113.2(3) no
C7 N7 C12 . . 121.7(3) no
C9 N7 C12 . . 124.4(3) no
C10 N8 C11 . . 123.0(3) no
C10 N8 C9 . . 113.3(3) no
C11 N8 C9 . . 123.7(3) no
C13 N9 C14 . . 112.9(3) no
C13 N9 C12 . . 123.4(3) no
C14 N9 C12 . . 123.7(3) no
C16 N10 C11 . . 121.8(3) no
C16 N10 C14 . . 112.0(3) no
C11 N10 C14 . . 124.0(3) no
C13 N11 C18 . . 121.1(3) no
C13 N11 C15 . . 111.3(3) no
C18 N11 C15 . . 124.5(3) no
C16 N12 C15 . . 112.6(3) no
C16 N12 C17 . . 123.0(3) no
C15 N12 C17 . . 124.3(3) no
C19 N13 C21 . . 112.0(3) no
C19 N13 C20 . . 121.1(3) no
C21 N13 C20 . . 122.3(3) no
C24 N14 C22 . . 122.9(3) no
C24 N14 C21 . . 113.0(3) no
C22 N14 C21 . . 123.8(3) no
C19 N15 C23 . . 112.7(3) no
C19 N15 C26 . . 123.1(3) no
C23 N15 C26 . . 123.1(3) no
C24 N16 C25 . . 122.0(3) no
C24 N16 C23 . . 112.8(3) no
C25 N16 C23 . . 124.7(3) no
C30 N17 C27 . . 112.2(3) no
C30 N17 C26 . . 122.7(3) no
C27 N17 C26 . . 124.8(3) no
C29 N18 C25 . . 123.2(3) no
C29 N18 C27 . . 112.7(3) no
C25 N18 C27 . . 123.3(3) no
C30 N19 C31 . . 122.4(3) no
C30 N19 C28 . . 112.9(3) no
C31 N19 C28 . . 124.5(3) no
C29 N20 C34 . . 122.0(3) no
C29 N20 C28 . . 112.2(3) no
C34 N20 C28 . . 124.4(3) no
C32 N21 C33 . . 112.0(3) no
C32 N21 C31 . . 121.6(3) no
C33 N21 C31 . . 123.2(3) no
C35 N22 C34 . . 123.4(3) no
C35 N22 C33 . . 112.6(3) no
C34 N22 C33 . . 124.0(3) no
C32 N23 C36 . . 112.3(3) no
C32 N23 C22 . 2_777 122.1(3) no
C36 N23 C22 . 2_777 122.2(3) no
C35 N24 C20 . 2_777 123.4(3) no
C35 N24 C36 . . 112.5(3) no
C20 N24 C36 2_777 . 123.1(3) no
O1 C1 N3 . . 126.6(3) no
O1 C1 N1 . . 125.1(3) no
N3 C1 N1 . . 108.3(3) no
N2 C2 N1 . . 114.6(3) no
N2 C2 C3 . . 103.3(3) no
N1 C2 C3 . . 103.5(3) no
N2 C2 H2 . . 111.6 no
N1 C2 H2 . . 111.6 no
C3 C2 H2 . . 111.6 no
N3 C3 N4 . . 115.0(3) no
N3 C3 C2 . . 102.9(3) no
N4 C3 C2 . . 103.2(3) no
N3 C3 H3 . . 111.7 no
N4 C3 H3 . . 111.7 no
C2 C3 H3 . . 111.7 no
O2 C4 N2 . . 125.7(3) no
O2 C4 N4 . . 126.3(3) no
N2 C4 N4 . . 107.9(3) no
N3 C5 N5 . . 113.0(3) no
N3 C5 H5A . . 109.0 no
N5 C5 H5A . . 109.0 no
N3 C5 H5B . . 109.0 no
N5 C5 H5B . . 109.0 no
H5A C5 H5B . . 107.8 no
N6 C6 N4 . . 114.7(3) no
N6 C6 H6A . . 108.6 no
N4 C6 H6A . . 108.6 no
N6 C6 H6B . . 108.6 no
N4 C6 H6B . . 108.6 no
H6A C6 H6B . . 107.6 no
O3 C7 N7 . . 125.6(3) no
O3 C7 N5 . . 126.1(3) no
N7 C7 N5 . . 108.3(3) no
N5 C8 N6 . . 113.5(3) no
N5 C8 C9 . . 103.0(3) no
N6 C8 C9 . . 103.1(3) no
N5 C8 H8 . . 112.2 no
N6 C8 H8 . . 112.2 no
C9 C8 H8 . . 112.2 no
N7 C9 N8 . . 114.8(3) no
N7 C9 C8 . . 102.9(3) no
N8 C9 C8 . . 102.7(3) no
N7 C9 H9 . . 111.9 no
N8 C9 H9 . . 111.9 no
C8 C9 H9 . . 111.9 no
O4 C10 N8 . . 126.0(4) no
O4 C10 N6 . . 126.1(3) no
N8 C10 N6 . . 107.9(3) no
N8 C11 N10 . . 113.6(3) no
N8 C11 H11A . . 108.9 no
N10 C11 H11A . . 108.9 no
N8 C11 H11B . . 108.9 no
N10 C11 H11B . . 108.9 no
H11A C11 H11B . . 107.7 no
N7 C12 N9 . . 113.3(3) no
N7 C12 H12A . . 108.9 no
N9 C12 H12A . . 108.9 no
N7 C12 H12B . . 108.9 no
N9 C12 H12B . . 108.9 no
H12A C12 H12B . . 107.7 no
O5 C13 N9 . . 125.9(3) no
O5 C13 N11 . . 125.2(3) no
N9 C13 N11 . . 108.8(3) no
N9 C14 N10 . . 115.5(3) no
N9 C14 C15 . . 103.1(3) no
N10 C14 C15 . . 102.9(3) no
N9 C14 H14 . . 111.5 no
N10 C14 H14 . . 111.5 no
C15 C14 H14 . . 111.5 no
N12 C15 N11 . . 115.0(3) no
N12 C15 C14 . . 103.4(3) no
N11 C15 C14 . . 103.5(3) no
N12 C15 H15 . . 111.5 no
N11 C15 H15 . . 111.5 no
C14 C15 H15 . . 111.5 no
O6 C16 N12 . . 125.0(3) no
O6 C16 N10 . . 126.4(3) no
N12 C16 N10 . . 108.6(3) no
N1 C17 N12 2_766 . 113.7(3) no
N1 C17 H17A 2_766 . 108.8 no
N12 C17 H17A . . 108.8 no
N1 C17 H17B 2_766 . 108.8 no
N12 C17 H17B . . 108.8 no
H17A C17 H17B . . 107.7 no
N11 C18 N2 . 2_766 114.4(3) no
N11 C18 H18A . . 108.7 no
N2 C18 H18A 2_766 . 108.7 no
N11 C18 H18B . . 108.7 no
N2 C18 H18B 2_766 . 108.7 no
H18A C18 H18B . . 107.6 no
O7 C19 N15 . . 126.6(3) no
O7 C19 N13 . . 125.6(3) no
N15 C19 N13 . . 107.8(3) no
N24 C20 N13 2_777 . 113.4(3) no
N24 C20 H20A 2_777 . 108.9 no
N13 C20 H20A . . 108.9 no
N24 C20 H20B 2_777 . 108.9 no
N13 C20 H20B . . 108.9 no
H20A C20 H20B . . 107.7 no
N14 C21 N13 . . 115.4(3) no
N14 C21 C23 . . 103.2(3) no
N13 C21 C23 . . 103.5(2) no
N14 C21 H21A . . 111.4 no
N13 C21 H21A . . 111.4 no
C23 C21 H21A . . 111.4 no
N14 C22 N23 . 2_777 114.0(3) no
N14 C22 H22A . . 108.8 no
N23 C22 H22A 2_777 . 108.8 no
N14 C22 H22B . . 108.8 no
N23 C22 H22B 2_777 . 108.8 no
H22A C22 H22B . . 107.7 no
N15 C23 N16 . . 115.5(3) no
N15 C23 C21 . . 103.3(3) no
N16 C23 C21 . . 102.8(3) no
N15 C23 H23 . . 111.5 no
N16 C23 H23 . . 111.5 no
C21 C23 H23 . . 111.5 no
O8 C24 N14 . . 125.8(3) no
O8 C24 N16 . . 126.3(3) no
N14 C24 N16 . . 107.9(3) no
N18 C25 N16 . . 113.9(3) no
N18 C25 H25A . . 108.8 no
N16 C25 H25A . . 108.8 no
N18 C25 H25B . . 108.8 no
N16 C25 H25B . . 108.8 no
H25A C25 H25B . . 107.7 no
N15 C26 N17 . . 113.6(3) no
N15 C26 H26A . . 108.8 no
N17 C26 H26A . . 108.8 no
N15 C26 H26B . . 108.8 no
N17 C26 H26B . . 108.8 no
H26A C26 H26B . . 107.7 no
N18 C27 N17 . . 114.6(3) no
N18 C27 C28 . . 103.1(3) no
N17 C27 C28 . . 103.5(3) no
N18 C27 H27 . . 111.7 no
N17 C27 H27 . . 111.7 no
C28 C27 H27 . . 111.7 no
N19 C28 N20 . . 114.6(3) no
N19 C28 C27 . . 102.6(3) no
N20 C28 C27 . . 103.5(3) no
N19 C28 H28 . . 111.8 no
N20 C28 H28 . . 111.8 no
C27 C28 H28 . . 111.8 no
O10 C29 N18 . . 125.5(3) no
O10 C29 N20 . . 126.0(3) no
N18 C29 N20 . . 108.5(3) no
O9 C30 N19 . . 126.0(3) no
O9 C30 N17 . . 125.6(3) no
N19 C30 N17 . . 108.4(3) no
N19 C31 N21 . . 113.2(3) no
N19 C31 H31A . . 108.9 no
N21 C31 H31A . . 108.9 no
N19 C31 H31B . . 108.9 no
N21 C31 H31B . . 108.9 no
H31A C31 H31B . . 107.8 no
O11 C32 N21 . . 126.2(3) no
O11 C32 N23 . . 125.3(3) no
N21 C32 N23 . . 108.5(3) no
N22 C33 N21 . . 115.1(3) no
N22 C33 C36 . . 103.2(3) no
N21 C33 C36 . . 103.4(3) no
N22 C33 H33 . . 111.5 no
N21 C33 H33 . . 111.5 no
C36 C33 H33 . . 111.5 no
N22 C34 N20 . . 114.4(3) no
N22 C34 H34A . . 108.7 no
N20 C34 H34A . . 108.7 no
N22 C34 H34B . . 108.7 no
N20 C34 H34B . . 108.7 no
H34A C34 H34B . . 107.6 no
O12 C35 N24 . . 126.2(3) no
O12 C35 N22 . . 125.5(3) no
N24 C35 N22 . . 108.2(3) no
N23 C36 N24 . . 114.2(3) no
N23 C36 C33 . . 103.6(3) no
N24 C36 C33 . . 103.2(3) no
N23 C36 H36 . . 111.7 no
N24 C36 H36 . . 111.7 no
C33 C36 H36 . . 111.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O13 . 1.678(2) yes
Mo1 O15 . 1.921(2) yes
Mo1 O16 . 1.937(2) yes
Mo1 O1W . 2.266(2) yes
Mo1 Cl1 . 2.390(2) yes
Mo1 Cl2 . 2.4850(10) yes
Mo1 Mo2 . 2.5680(4) no
Mo2 O14 . 1.680(2) yes
Mo2 O15 . 1.933(2) yes
Mo2 O16 . 1.938(2) yes
Mo2 O2W . 2.353(2) yes
Mo2 Cl3 . 2.4850(10) yes
Mo2 Cl4 . 2.4620(10) yes
O1 C1 . 1.223(4) no
O2 C4 . 1.213(4) no
O3 C7 . 1.220(5) no
O4 C10 . 1.216(5) no
O5 C13 . 1.224(4) no
O6 C16 . 1.223(4) no
O7 C19 . 1.219(4) no
O8 C24 . 1.222(4) no
O9 C30 . 1.223(4) no
O10 C29 . 1.222(4) no
O11 C32 . 1.226(4) no
O12 C35 . 1.220(4) no
O1W H11 . 0.84 no
O1W H12 . 0.84 no
O2W H21 . 0.83 no
O2W H22 . 0.83 no
O3W H31 . 0.84 no
O3W H32 . 0.84 no
O4W H41 . 0.84 no
O4W H42 . 0.84 no
O5W H51 . 0.85 no
O5W H52 . 0.84 no
O6W H61 . 0.84 no
O6W H62 . 0.85 no
O7W H71 . 0.88 no
O7W H72 . 0.87 no
O8W H81 . 0.85 no
O8W H82 . 0.84 no
O9W H91 . 0.84 no
O9W H92 . 0.84 no
O10W H101 . 0.84 no
O10W H102 . 0.83 no
O11W H111 . 0.84 no
O11W H112 . 0.84 no
O12W H121 . 0.84 no
O12W H122 . 0.83 no
N1 C1 . 1.370(4) no
N1 C17 2_766 1.444(4) no
N1 C2 . 1.449(4) no
N2 C4 . 1.361(5) no
N2 C2 . 1.442(4) no
N2 C18 2_766 1.452(4) no
N3 C1 . 1.355(5) no
N3 C5 . 1.443(4) no
N3 C3 . 1.444(4) no
N4 C4 . 1.375(4) no
N4 C6 . 1.445(5) no
N4 C3 . 1.450(4) no
N5 C7 . 1.368(4) no
N5 C8 . 1.444(5) no
N5 C5 . 1.447(4) no
N6 C10 . 1.365(5) no
N6 C6 . 1.443(4) no
N6 C8 . 1.446(5) no
N7 C7 . 1.358(5) no
N7 C9 . 1.440(4) no
N7 C12 . 1.449(4) no
N8 C10 . 1.363(5) no
N8 C11 . 1.438(4) no
N8 C9 . 1.446(4) no
N9 C13 . 1.361(5) no
N9 C14 . 1.439(5) no
N9 C12 . 1.455(4) no
N10 C16 . 1.364(4) no
N10 C11 . 1.453(4) no
N10 C14 . 1.457(4) no
N11 C13 . 1.369(4) no
N11 C18 . 1.442(4) no
N11 C15 . 1.459(5) no
N12 C16 . 1.362(5) no
N12 C15 . 1.443(4) no
N12 C17 . 1.445(4) no
N13 C19 . 1.378(4) no
N13 C21 . 1.447(4) no
N13 C20 . 1.447(4) no
N14 C24 . 1.361(4) no
N14 C22 . 1.432(4) no
N14 C21 . 1.444(4) no
N15 C19 . 1.370(4) no
N15 C23 . 1.441(4) no
N15 C26 . 1.446(4) no
N16 C24 . 1.363(4) no
N16 C25 . 1.443(4) no
N16 C23 . 1.450(4) no
N17 C30 . 1.365(4) no
N17 C27 . 1.447(4) no
N17 C26 . 1.450(4) no
N18 C29 . 1.368(4) no
N18 C25 . 1.439(4) no
N18 C27 . 1.446(4) no
N19 C30 . 1.361(4) no
N19 C31 . 1.444(4) no
N19 C28 . 1.448(4) no
N20 C29 . 1.370(4) no
N20 C34 . 1.445(4) no
N20 C28 . 1.450(4) no
N21 C32 . 1.367(5) no
N21 C33 . 1.446(4) no
N21 C31 . 1.448(4) no
N22 C35 . 1.369(4) no
N22 C34 . 1.438(4) no
N22 C33 . 1.446(4) no
N23 C32 . 1.368(4) no
N23 C36 . 1.438(4) no
N23 C22 2_777 1.443(4) no
N24 C35 . 1.360(4) no
N24 C20 2_777 1.445(4) no
N24 C36 . 1.452(4) no
C2 C3 . 1.548(5) no
C2 H2 . 0.9600 no
C3 H3 . 0.9600 no
C5 H5A . 0.9600 no
C5 H5B . 0.9600 no
C6 H6A . 0.9600 no
C6 H6B . 0.9600 no
C8 C9 . 1.561(5) no
C8 H8 . 0.9600 no
C9 H9 . 0.9600 no
C11 H11A . 0.9600 no
C11 H11B . 0.9600 no
C12 H12A . 0.9600 no
C12 H12B . 0.9600 no
C14 C15 . 1.549(5) no
C14 H14 . 0.9600 no
C15 H15 . 0.9600 no
C17 N1 2_766 1.444(4) no
C17 H17A . 0.9600 no
C17 H17B . 0.9600 no
C18 N2 2_766 1.452(4) no
C18 H18A . 0.9600 no
C18 H18B . 0.9600 no
C20 N24 2_777 1.445(4) no
C20 H20A . 0.9600 no
C20 H20B . 0.9600 no
C21 C23 . 1.551(4) no
C21 H21A . 0.9600 no
C22 N23 2_777 1.443(4) no
C22 H22A . 0.9600 no
C22 H22B . 0.9600 no
C23 H23 . 0.9600 no
C25 H25A . 0.9600 no
C25 H25B . 0.9600 no
C26 H26A . 0.9600 no
C26 H26B . 0.9600 no
C27 C28 . 1.555(5) no
C27 H27 . 0.9600 no
C28 H28 . 0.9600 no
C31 H31A . 0.9600 no
C31 H31B . 0.9600 no
C33 C36 . 1.548(5) no
C33 H33 . 0.9600 no
C34 H34A . 0.9600 no
C34 H34B . 0.9600 no
C36 H36 . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H11 O9 . 0.84 2.03 2.835(3) 161 yes
O1W H12 O3W . 0.84 1.77 2.599(4) 168 yes
O2W H21 O4 2_666 0.83 2.39 3.080(4) 142 yes
O2W H21 O3W . 0.83 2.40 3.105(4) 143 yes
O2W H22 O6W . 0.83 1.91 2.731(4) 168 yes
O3W H31 O2 2_666 0.84 1.91 2.738(4) 169 yes
O3W H32 O4W . 0.84 2.11 2.874(4) 152 yes
O4W H42 O6 2_666 0.84 2.06 2.842(4) 157 yes
O4W H41 O16 . 0.84 1.96 2.738(4) 154 yes
O5W H51 Cl1 2_667 0.85 2.44 3.050(7) 130 yes
O5W H52 O4W . 0.84 1.78 2.624(6) 175 yes
O6W H61 O12 1_444 0.84 2.32 2.831(4) 120 yes
O7W H71 Cl4 2_656 0.88 2.27 2.600(10) 102 yes
O8W H82 O6 2_766 0.84 2.06 2.835(5) 153 yes
O8W H81 O13W 2_766 0.85 2.42 2.90(2) 116 yes
O9W H91 Cl2 2_767 0.84 2.46 3.264(4) 159 yes
O9W H92 O1 . 0.84 2.06 2.819(4) 149 yes
O10W H101 O5 . 0.84 1.84 2.638(4) 159 yes
O10W H102 O8W . 0.83 1.70 2.511(5) 164 yes
O11W H112 O10W . 0.84 1.69 2.485(5) 156 yes
O11W H111 O3 . 0.84 1.89 2.619(4) 144 yes
O12W H122 O11 2_777 0.83 2.42 3.012(7) 129 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O13 Mo1 Mo2 O14 . . -3.10(13) no
O15 Mo1 Mo2 O14 . . 102.11(13) no
O16 Mo1 Mo2 O14 . . -106.88(13) no
O1W Mo1 Mo2 O14 . . 178.12(11) no
Cl1 Mo1 Mo2 O14 . . -101.69(10) no
Cl2 Mo1 Mo2 O14 . . 97.43(10) no
O13 Mo1 Mo2 O15 . . -105.22(13) no
O16 Mo1 Mo2 O15 . . 151.01(14) no
O1W Mo1 Mo2 O15 . . 76.01(11) no
Cl1 Mo1 Mo2 O15 . . 156.20(11) no
Cl2 Mo1 Mo2 O15 . . -4.68(10) no
O13 Mo1 Mo2 O16 . . 103.78(14) no
O15 Mo1 Mo2 O16 . . -151.01(14) no
O1W Mo1 Mo2 O16 . . -75.00(12) no
Cl1 Mo1 Mo2 O16 . . 5.19(10) no
Cl2 Mo1 Mo2 O16 . . -155.69(10) no
O13 Mo1 Mo2 O2W . . 175.63(12) no
O15 Mo1 Mo2 O2W . . -79.15(11) no
O16 Mo1 Mo2 O2W . . 71.86(11) no
O1W Mo1 Mo2 O2W . . -3.14(9) no
Cl1 Mo1 Mo2 O2W . . 77.05(8) no
Cl2 Mo1 Mo2 O2W . . -83.83(7) no
O13 Mo1 Mo2 Cl4 . . -104.29(10) no
O15 Mo1 Mo2 Cl4 . . 0.93(10) no
O16 Mo1 Mo2 Cl4 . . 151.93(10) no
O1W Mo1 Mo2 Cl4 . . 76.93(8) no
Cl1 Mo1 Mo2 Cl4 . . 157.12(6) no
Cl2 Mo1 Mo2 Cl4 . . -3.76(5) no
O13 Mo1 Mo2 Cl3 . . 97.96(10) no
O15 Mo1 Mo2 Cl3 . . -156.82(10) no
O16 Mo1 Mo2 Cl3 . . -5.81(10) no
O1W Mo1 Mo2 Cl3 . . -80.81(7) no
Cl1 Mo1 Mo2 Cl3 . . -0.62(6) no
Cl2 Mo1 Mo2 Cl3 . . -161.50(5) no
O13 Mo1 O15 Mo2 . . 86.69(12) no
O16 Mo1 O15 Mo2 . . -21.32(10) no
O1W Mo1 O15 Mo2 . . -106.36(9) no
Cl1 Mo1 O15 Mo2 . . -103.8(3) no
Cl2 Mo1 O15 Mo2 . . 176.64(7) no
O14 Mo2 O15 Mo1 . . -88.48(11) no
O16 Mo2 O15 Mo1 . . 21.30(10) no
O2W Mo2 O15 Mo1 . . 101.07(9) no
Cl4 Mo2 O15 Mo1 . . -179.29(8) no
Cl3 Mo2 O15 Mo1 . . 110.0(2) no
O13 Mo1 O16 Mo2 . . -87.69(12) no
O15 Mo1 O16 Mo2 . . 21.29(10) no
O1W Mo1 O16 Mo2 . . 107.04(9) no
Cl1 Mo1 O16 Mo2 . . -176.21(8) no
Cl2 Mo1 O16 Mo2 . . 107.1(2) no
O14 Mo2 O16 Mo1 . . 85.38(11) no
O15 Mo2 O16 Mo1 . . -21.14(10) no
O2W Mo2 O16 Mo1 . . -106.03(9) no
Cl4 Mo2 O16 Mo1 . . -95.8(2) no
Cl3 Mo2 O16 Mo1 . . 175.93(7) no
C5 N3 C1 O1 . . -3.9(6) no
C3 N3 C1 O1 . . -177.7(3) no
C5 N3 C1 N1 . . 176.0(3) no
C3 N3 C1 N1 . . 2.3(4) no
C17 N1 C1 O1 2_766 . 16.0(5) no
C2 N1 C1 O1 . . 176.1(3) no
C17 N1 C1 N3 2_766 . -164.0(3) no
C2 N1 C1 N3 . . -3.9(4) no
C4 N2 C2 N1 . . -112.9(3) no
C18 N2 C2 N1 2_766 . 74.9(4) no
C4 N2 C2 C3 . . -1.1(4) no
C18 N2 C2 C3 2_766 . -173.3(3) no
C1 N1 C2 N2 . . 115.5(3) no
C17 N1 C2 N2 2_766 . -84.5(4) no
C1 N1 C2 C3 . . 3.8(3) no
C17 N1 C2 C3 2_766 . 163.7(3) no
C1 N3 C3 N4 . . -111.4(3) no
C5 N3 C3 N4 . . 75.0(4) no
C1 N3 C3 C2 . . 0.1(4) no
C5 N3 C3 C2 . . -173.6(3) no
C4 N4 C3 N3 . . 116.0(3) no
C6 N4 C3 N3 . . -80.2(4) no
C4 N4 C3 C2 . . 4.7(4) no
C6 N4 C3 C2 . . 168.5(3) no
N2 C2 C3 N3 . . -122.0(3) no
N1 C2 C3 N3 . . -2.2(3) no
N2 C2 C3 N4 . . -2.0(3) no
N1 C2 C3 N4 . . 117.8(3) no
C2 N2 C4 O2 . . -173.6(3) no
C18 N2 C4 O2 2_766 . -1.3(5) no
C2 N2 C4 N4 . . 4.1(4) no
C18 N2 C4 N4 2_766 . 176.3(3) no
C6 N4 C4 O2 . . 8.3(6) no
C3 N4 C4 O2 . . 172.1(3) no
C6 N4 C4 N2 . . -169.3(3) no
C3 N4 C4 N2 . . -5.5(4) no
C1 N3 C5 N5 . . 103.3(4) no
C3 N3 C5 N5 . . -83.7(4) no
C7 N5 C5 N3 . . -109.1(4) no
C8 N5 C5 N3 . . 92.4(4) no
C10 N6 C6 N4 . . 99.2(4) no
C8 N6 C6 N4 . . -83.4(4) no
C4 N4 C6 N6 . . -108.8(4) no
C3 N4 C6 N6 . . 89.1(4) no
C9 N7 C7 O3 . . -175.9(3) no
C12 N7 C7 O3 . . -5.3(5) no
C9 N7 C7 N5 . . 2.7(4) no
C12 N7 C7 N5 . . 173.3(3) no
C8 N5 C7 O3 . . 173.4(3) no
C5 N5 C7 O3 . . 12.9(6) no
C8 N5 C7 N7 . . -5.1(4) no
C5 N5 C7 N7 . . -165.6(3) no
C7 N5 C8 N6 . . 115.9(3) no
C5 N5 C8 N6 . . -83.7(4) no
C7 N5 C8 C9 . . 5.2(4) no
C5 N5 C8 C9 . . 165.6(3) no
C10 N6 C8 N5 . . -107.0(3) no
C6 N6 C8 N5 . . 75.4(4) no
C10 N6 C8 C9 . . 3.7(4) no
C6 N6 C8 C9 . . -173.9(3) no
C7 N7 C9 N8 . . -110.2(3) no
C12 N7 C9 N8 . . 79.5(4) no
C7 N7 C9 C8 . . 0.5(4) no
C12 N7 C9 C8 . . -169.8(3) no
C10 N8 C9 N7 . . 110.8(3) no
C11 N8 C9 N7 . . -71.5(4) no
C10 N8 C9 C8 . . 0.0(4) no
C11 N8 C9 C8 . . 177.7(3) no
N5 C8 C9 N7 . . -3.3(3) no
N6 C8 C9 N7 . . -121.6(3) no
N5 C8 C9 N8 . . 116.2(3) no
N6 C8 C9 N8 . . -2.1(3) no
C11 N8 C10 O4 . . 2.9(6) no
C9 N8 C10 O4 . . -179.3(4) no
C11 N8 C10 N6 . . -175.4(3) no
C9 N8 C10 N6 . . 2.3(4) no
C6 N6 C10 O4 . . -4.6(6) no
C8 N6 C10 O4 . . 177.8(4) no
C6 N6 C10 N8 . . 173.7(3) no
C8 N6 C10 N8 . . -3.9(4) no
C10 N8 C11 N10 . . -98.1(4) no
C9 N8 C11 N10 . . 84.4(4) no
C16 N10 C11 N8 . . 106.7(4) no
C14 N10 C11 N8 . . -91.7(4) no
C7 N7 C12 N9 . . 97.8(4) no
C9 N7 C12 N9 . . -92.7(4) no
C13 N9 C12 N7 . . -95.6(4) no
C14 N9 C12 N7 . . 83.3(4) no
C14 N9 C13 O5 . . 175.1(3) no
C12 N9 C13 O5 . . -5.9(5) no
C14 N9 C13 N11 . . -1.3(4) no
C12 N9 C13 N11 . . 177.8(3) no
C18 N11 C13 O5 . . -10.0(5) no
C15 N11 C13 O5 . . -171.0(3) no
C18 N11 C13 N9 . . 166.3(3) no
C15 N11 C13 N9 . . 5.4(4) no
C13 N9 C14 N10 . . 108.5(3) no
C12 N9 C14 N10 . . -70.5(4) no
C13 N9 C14 C15 . . -3.0(4) no
C12 N9 C14 C15 . . 178.0(3) no
C16 N10 C14 N9 . . -118.9(3) no
C11 N10 C14 N9 . . 77.9(4) no
C16 N10 C14 C15 . . -7.3(4) no
C11 N10 C14 C15 . . -170.5(3) no
C16 N12 C15 N11 . . 109.7(3) no
C17 N12 C15 N11 . . -72.7(4) no
C16 N12 C15 C14 . . -2.3(4) no
C17 N12 C15 C14 . . 175.3(3) no
C13 N11 C15 N12 . . -118.9(3) no
C18 N11 C15 N12 . . 80.9(4) no
C13 N11 C15 C14 . . -6.9(3) no
C18 N11 C15 C14 . . -167.1(3) no
N9 C14 C15 N12 . . 126.0(3) no
N10 C14 C15 N12 . . 5.5(3) no
N9 C14 C15 N11 . . 5.7(3) no
N10 C14 C15 N11 . . -114.8(3) no
C15 N12 C16 O6 . . 176.0(3) no
C17 N12 C16 O6 . . -1.6(6) no
C15 N12 C16 N10 . . -2.2(4) no
C17 N12 C16 N10 . . -179.8(3) no
C11 N10 C16 O6 . . -8.3(5) no
C14 N10 C16 O6 . . -172.0(3) no
C11 N10 C16 N12 . . 169.9(3) no
C14 N10 C16 N12 . . 6.2(4) no
C16 N12 C17 N1 . 2_766 -101.4(4) no
C15 N12 C17 N1 . 2_766 81.3(4) no
C13 N11 C18 N2 . 2_766 113.0(3) no
C15 N11 C18 N2 . 2_766 -88.7(4) no
C23 N15 C19 O7 . . -172.9(3) no
C26 N15 C19 O7 . . -4.0(5) no
C23 N15 C19 N13 . . 7.3(4) no
C26 N15 C19 N13 . . 176.1(3) no
C21 N13 C19 O7 . . 171.2(3) no
C20 N13 C19 O7 . . 14.9(5) no
C21 N13 C19 N15 . . -9.0(4) no
C20 N13 C19 N15 . . -165.2(3) no
C19 N13 C20 N24 . 2_777 -114.8(3) no
C21 N13 C20 N24 . 2_777 91.4(4) no
C24 N14 C21 N13 . . -113.1(3) no
C22 N14 C21 N13 . . 72.9(4) no
C24 N14 C21 C23 . . -1.0(4) no
C22 N14 C21 C23 . . -175.0(3) no
C19 N13 C21 N14 . . 118.9(3) no
C20 N13 C21 N14 . . -85.2(4) no
C19 N13 C21 C23 . . 6.9(3) no
C20 N13 C21 C23 . . 162.8(3) no
C24 N14 C22 N23 . 2_777 108.3(4) no
C21 N14 C22 N23 . 2_777 -78.3(4) no
C19 N15 C23 N16 . . -114.3(3) no
C26 N15 C23 N16 . . 76.9(4) no
C19 N15 C23 C21 . . -2.9(3) no
C26 N15 C23 C21 . . -171.7(3) no
C24 N16 C23 N15 . . 117.1(3) no
C25 N16 C23 N15 . . -70.6(4) no
C24 N16 C23 C21 . . 5.3(4) no
C25 N16 C23 C21 . . 177.7(3) no
N14 C21 C23 N15 . . -123.0(3) no
N13 C21 C23 N15 . . -2.4(3) no
N14 C21 C23 N16 . . -2.5(3) no
N13 C21 C23 N16 . . 118.2(3) no
C22 N14 C24 O8 . . 0.3(5) no
C21 N14 C24 O8 . . -173.7(3) no
C22 N14 C24 N16 . . 178.4(3) no
C21 N14 C24 N16 . . 4.4(4) no
C25 N16 C24 O8 . . -0.7(6) no
C23 N16 C24 O8 . . 171.9(3) no
C25 N16 C24 N14 . . -178.8(3) no
C23 N16 C24 N14 . . -6.2(4) no
C29 N18 C25 N16 . . 98.8(4) no
C27 N18 C25 N16 . . -91.9(4) no
C24 N16 C25 N18 . . -103.9(4) no
C23 N16 C25 N18 . . 84.5(4) no
C19 N15 C26 N17 . . 101.1(4) no
C23 N15 C26 N17 . . -91.2(4) no
C30 N17 C26 N15 . . -102.0(4) no
C27 N17 C26 N15 . . 85.4(4) no
C29 N18 C27 N17 . . -112.1(3) no
C25 N18 C27 N17 . . 77.6(4) no
C29 N18 C27 C28 . . -0.4(4) no
C25 N18 C27 C28 . . -170.7(3) no
C30 N17 C27 N18 . . 115.2(3) no
C26 N17 C27 N18 . . -71.5(4) no
C30 N17 C27 C28 . . 3.7(3) no
C26 N17 C27 C28 . . 177.0(3) no
C30 N19 C28 N20 . . -115.8(3) no
C31 N19 C28 N20 . . 69.6(4) no
C30 N19 C28 C27 . . -4.4(3) no
C31 N19 C28 C27 . . -179.0(3) no
C29 N20 C28 N19 . . 111.0(3) no
C34 N20 C28 N19 . . -82.2(4) no
C29 N20 C28 C27 . . 0.0(4) no
C34 N20 C28 C27 . . 166.8(3) no
N18 C27 C28 N19 . . -119.3(3) no
N17 C27 C28 N19 . . 0.4(3) no
N18 C27 C28 N20 . . 0.2(3) no
N17 C27 C28 N20 . . 120.0(3) no
C25 N18 C29 O10 . . -9.4(6) no
C27 N18 C29 O10 . . -179.7(3) no
C25 N18 C29 N20 . . 170.7(3) no
C27 N18 C29 N20 . . 0.4(4) no
C34 N20 C29 O10 . . 12.6(5) no
C28 N20 C29 O10 . . 179.8(3) no
C34 N20 C29 N18 . . -167.5(3) no
C28 N20 C29 N18 . . -0.3(4) no
C31 N19 C30 O9 . . 3.8(5) no
C28 N19 C30 O9 . . -170.9(3) no
C31 N19 C30 N17 . . -178.4(3) no
C28 N19 C30 N17 . . 6.9(4) no
C27 N17 C30 O9 . . 171.3(3) no
C26 N17 C30 O9 . . -2.2(5) no
C27 N17 C30 N19 . . -6.5(4) no
C26 N17 C30 N19 . . 180.0(3) no
C30 N19 C31 N21 . . 106.2(4) no
C28 N19 C31 N21 . . -79.7(4) no
C32 N21 C31 N19 . . -107.8(4) no
C33 N21 C31 N19 . . 94.0(4) no
C33 N21 C32 O11 . . 175.3(3) no
C31 N21 C32 O11 . . 14.9(5) no
C33 N21 C32 N23 . . -5.3(4) no
C31 N21 C32 N23 . . -165.8(3) no
C36 N23 C32 O11 . . -176.1(3) no
C22 N23 C32 O11 2_777 . -16.6(5) no
C36 N23 C32 N21 . . 4.6(4) no
C22 N23 C32 N21 2_777 . 164.1(3) no
C35 N22 C33 N21 . . -112.8(3) no
C34 N22 C33 N21 . . 69.7(4) no
C35 N22 C33 C36 . . -0.9(4) no
C34 N22 C33 C36 . . -178.4(3) no
C32 N21 C33 N22 . . 115.7(3) no
C31 N21 C33 N22 . . -84.2(4) no
C32 N21 C33 C36 . . 3.9(3) no
C31 N21 C33 C36 . . 164.0(3) no
C35 N22 C34 N20 . . 104.6(4) no
C33 N22 C34 N20 . . -78.2(4) no
C29 N20 C34 N22 . . -101.7(4) no
C28 N20 C34 N22 . . 92.7(4) no
C20 N24 C35 O12 2_777 . 3.9(6) no
C36 N24 C35 O12 . . 172.6(3) no
C20 N24 C35 N22 2_777 . -174.0(3) no
C36 N24 C35 N22 . . -5.2(4) no
C34 N22 C35 O12 . . 3.4(6) no
C33 N22 C35 O12 . . -174.1(3) no
C34 N22 C35 N24 . . -178.8(3) no
C33 N22 C35 N24 . . 3.7(4) no
C32 N23 C36 N24 . . -113.5(3) no
C22 N23 C36 N24 2_777 . 87.0(4) no
C32 N23 C36 C33 . . -2.0(3) no
C22 N23 C36 C33 2_777 . -161.5(3) no
C35 N24 C36 N23 . . 116.2(3) no
C20 N24 C36 N23 2_777 . -75.0(4) no
C35 N24 C36 C33 . . 4.5(4) no
C20 N24 C36 C33 2_777 . 173.3(3) no
N22 C33 C36 N23 . . -121.4(3) no
N21 C33 C36 N23 . . -1.1(3) no
N22 C33 C36 N24 . . -2.0(3) no
N21 C33 C36 N24 . . 118.3(3) no
