#------------------------------------------------------------------------------
#$Date: 2023-09-06 01:55:34 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713903.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_7713903
loop_
_publ_author_name
'Hao, Xinxin'
'Ying, Jun'
'Zhang, Yanping'
'Tian, Aixiang'
'Yang, Mengle'
'Wang, Xiuli'
_publ_section_title
;
 Four octamolybdate compounds with properties of organic dye adsorption
 and photocatalytic reduction of Cr(VI)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01976D
_journal_year                    2023
_chemical_formula_moiety         'C28 H39 Co Mo4 N10 O15, Mo4 O13, H2 O'
_chemical_formula_sum            'C28 H41 Co Mo8 N10 O29'
_chemical_formula_weight         1808.16
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d8t7r
_audit_creation_date             2022-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-14 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.942(2)
_cell_angle_beta                 93.654(3)
_cell_angle_gamma                101.381(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3922(8)
_cell_length_b                   13.9362(12)
_cell_length_c                   19.3170(17)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_cell_volume                     2533.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92963
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         2.021
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_F_000             1748
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+11.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9145
_reflns_number_total             9875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01976d2.cif
_cod_data_source_block           2
_cod_database_code               7713903
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 N015(H015)
2.c Secondary CH2 refined with riding coordinates:
 C01D(H01a,H01b), C01H(H01d,H01e), C01J(H01f,H01g), C01M(H01h,H01j), C01N(H01k,
 H01m), C01O(H01n,H01o), C01Q(H01p,H01q), C01R(H01r,H01s), C01S(H01t,H01u),
 C01U(H01w,H01x), C01X(H01z,Ha), C020(H02a,H02b), C021(H02c,H02d), C022(H02e,
 H02f)
2.d Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01I(H01I), C01L(H01L), C01T(H01v), C(H), C01W(H01y), C01Y(H01),
 C01Z(H1), C023(H023), C024(H024)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Mo01 Mo -0.05187(3) 0.11200(3) 0.50181(2) 0.01885(8) Uani 1 1 d . . . . .
Mo02 Mo 0.20024(3) 0.19345(3) 0.39114(2) 0.02147(8) Uani 1 1 d . . . . .
Mo03 Mo 0.36009(4) -0.00384(3) -0.06014(2) 0.02504(9) Uani 1 1 d . . . . .
Mo04 Mo -0.03281(4) -0.02373(3) 0.33182(2) 0.02394(9) Uani 1 1 d . . . . .
Mo05 Mo 0.26636(3) 0.11132(3) 0.54613(2) 0.02621(9) Uani 1 1 d . . . . .
Mo06 Mo 0.30976(4) -0.02624(3) 0.09715(2) 0.03309(10) Uani 1 1 d . . . . .
Mo07 Mo 0.56651(4) 0.21958(3) 0.02531(2) 0.03218(10) Uani 1 1 d . . . . .
Mo08 Mo 0.51918(5) 0.20076(3) 0.18604(2) 0.03720(11) Uani 1 1 d . . . . .
Co09 Co 0.09010(6) 0.42741(4) 0.41126(3) 0.02313(12) Uani 1 1 d . . . . .
O00A O 0.0022(3) 0.1326(2) 0.41419(16) 0.0220(6) Uani 1 1 d . . . . .
O00B O 0.1614(3) 0.0243(2) 0.59393(16) 0.0239(6) Uani 1 1 d . . . . .
O00C O -0.1015(3) 0.0052(2) 0.54006(16) 0.0231(6) Uani 1 1 d . . . . .
O00D O 0.2975(3) -0.1043(2) -0.01281(18) 0.0310(7) Uani 1 1 d . . . . .
O00E O 0.5026(3) 0.0981(2) -0.07306(18) 0.0312(7) Uani 1 1 d . . . . .
O00F O 0.4581(3) 0.0792(2) 0.05343(17) 0.0294(7) Uani 1 1 d . . . . .
O00G O 0.0947(3) 0.1879(2) 0.56215(17) 0.0278(6) Uani 1 1 d . . . . .
O00H O -0.1649(3) 0.1867(3) 0.52608(19) 0.0319(7) Uani 1 1 d . . . . .
O00I O 0.1364(3) 0.0434(2) 0.32159(17) 0.0277(6) Uani 1 1 d . . . . .
O00J O 0.2838(3) 0.1704(2) 0.47029(18) 0.0285(6) Uani 1 1 d . . . . .
O00K O 0.1731(3) 0.3192(2) 0.43843(17) 0.0278(6) Uani 1 1 d . . . . .
O00L O 0.2330(3) 0.0568(3) -0.0550(2) 0.0386(8) Uani 1 1 d . . . . .
O00M O 0.3324(3) 0.2195(3) 0.3479(2) 0.0357(7) Uani 1 1 d . . . . .
O00N O -0.0212(4) -0.1515(3) 0.3029(2) 0.0384(8) Uani 1 1 d . . . . .
O00O O 0.3310(3) -0.0968(3) -0.15148(19) 0.0370(8) Uani 1 1 d . . . . .
O00P O 0.4219(4) 0.0687(3) 0.18589(19) 0.0402(8) Uani 1 1 d . . . . .
O00Q O 0.6256(4) 0.2647(3) 0.1279(2) 0.0402(8) Uani 1 1 d . . . . .
O00R O 0.4283(4) 0.2686(3) 0.0252(2) 0.0447(9) Uani 1 1 d . . . . .
O00S O -0.1362(4) -0.0179(3) 0.26245(19) 0.0398(8) Uani 1 1 d . . . . .
N00T N 0.0046(4) 0.2211(3) 0.1912(2) 0.0257(7) Uani 1 1 d . . . . .
N00U N 0.0947(4) 0.6271(3) 0.5613(2) 0.0259(7) Uani 1 1 d . . . . .
N00V N 0.0786(4) 0.2083(3) 0.2946(2) 0.0248(7) Uani 1 1 d . . . . .
N00W N 0.5534(4) 1.0968(3) 0.6753(2) 0.0298(8) Uani 1 1 d . . . . .
O00X O 0.3489(4) 0.2120(3) 0.6260(2) 0.0546(11) Uani 1 1 d . . . . .
N00Y N 0.0451(4) 0.3022(3) 0.3114(2) 0.0255(7) Uani 1 1 d . . . . .
O00Z O 0.6845(4) 0.2995(3) 0.0008(3) 0.0539(10) Uani 1 1 d . . . . .
N010 N -0.0026(4) 0.4816(3) 0.3294(2) 0.0324(8) Uani 1 1 d . . . . .
N011 N 0.1528(3) 0.5667(3) 0.5050(2) 0.0247(7) Uani 1 1 d . . . . .
N012 N 0.2926(3) 0.7191(3) 0.5639(2) 0.0243(7) Uani 1 1 d . . . . .
O013 O 0.2447(4) -0.1278(4) 0.1232(2) 0.0528(10) Uani 1 1 d . . . . .
O014 O 0.3927(5) 0.2620(3) 0.1872(2) 0.0537(10) Uani 1 1 d . . . . .
N015 N 0.1660(4) 0.2686(3) -0.0325(2) 0.0297(8) Uani 1 1 d . . . . .
H015 H 0.243942 0.246791 -0.017610 0.036 Uiso 1 1 calc R U . . .
N016 N 0.2898(4) 0.4922(3) 0.3960(2) 0.0289(8) Uani 1 1 d . . . . .
O017 O 0.6086(5) 0.2626(3) 0.2728(2) 0.0551(11) Uani 1 1 d . . . . .
O018 O 0.3786(4) 0.0352(4) 0.5228(3) 0.0515(11) Uani 1 1 d . . . . .
O019 O 0.1829(4) 0.0331(4) 0.0933(2) 0.0503(10) Uani 1 1 d . . . . .
O01A O 0.2875(4) 0.3772(4) -0.1208(2) 0.0554(11) Uani 1 1 d . . . . .
C01B C 0.0019(4) 0.3103(3) 0.2492(2) 0.0260(9) Uani 1 1 d . . . . .
C01C C 0.1799(4) 0.7175(3) 0.5952(3) 0.0268(9) Uani 1 1 d . . . . .
H01C H 0.165113 0.773366 0.635453 0.032 Uiso 1 1 calc R U . . .
C01D C 0.4029(4) 0.9122(3) 0.6392(3) 0.0284(9) Uani 1 1 d . . . . .
H01A H 0.382216 0.905971 0.685873 0.034 Uiso 1 1 calc R U . . .
H01B H 0.336747 0.941140 0.620886 0.034 Uiso 1 1 calc R U . . .
O01E O 0.6903(5) 1.3060(3) 0.7721(3) 0.0643(12) Uani 1 1 d . . . . .
C01F C 0.2712(4) 0.6234(3) 0.5076(2) 0.0255(8) Uani 1 1 d . . . . .
C01G C -0.0376(5) 0.4096(4) 0.2576(3) 0.0307(9) Uani 1 1 d . . . . .
C01H C 0.4093(4) 0.8072(4) 0.5822(3) 0.0361(11) Uani 1 1 d . . . . .
H01D H 0.426850 0.817058 0.536138 0.043 Uiso 1 1 calc R U . . .
H01E H 0.484760 0.786502 0.599822 0.043 Uiso 1 1 calc R U . . .
C01I C 0.0530(5) 0.1600(3) 0.2215(2) 0.0286(9) Uani 1 1 d . . . . .
H01I H 0.066376 0.093398 0.194620 0.034 Uiso 1 1 calc R U . . .
C01J C -0.0250(5) 0.1943(4) 0.1097(2) 0.0337(10) Uani 1 1 d . . . . .
H01F H -0.106486 0.213587 0.098715 0.040 Uiso 1 1 calc R U . . .
H01G H -0.037552 0.118748 0.083131 0.040 Uiso 1 1 calc R U . . .
C01K C 0.3574(5) 0.5795(3) 0.4534(3) 0.0310(10) Uani 1 1 d . . . . .
C01L C 0.3568(5) 0.4428(4) 0.3434(3) 0.0400(12) Uani 1 1 d . . . . .
H01L H 0.310659 0.382675 0.303121 0.048 Uiso 1 1 calc R U . . .
C01M C 0.5284(6) 1.1443(4) 0.7544(3) 0.0474(13) Uani 1 1 d . . . . .
H01H H 0.584004 1.124366 0.786685 0.057 Uiso 1 1 calc R U . . .
H01J H 0.436467 1.117648 0.757756 0.057 Uiso 1 1 calc R U . . .
C01N C 0.0526(5) 0.2251(4) -0.0001(3) 0.0339(10) Uani 1 1 d . . . . .
H01K H 0.026890 0.148758 -0.025426 0.041 Uiso 1 1 calc R U . . .
H01M H -0.022803 0.253014 -0.008482 0.041 Uiso 1 1 calc R U . . .
C01O C 0.1383(6) 0.2229(4) -0.1169(3) 0.0396(11) Uani 1 1 d . . . . .
H01N H 0.121053 0.146423 -0.135334 0.048 Uiso 1 1 calc R U . . .
H01O H 0.060725 0.242072 -0.133786 0.048 Uiso 1 1 calc R U . . .
C01Q C 0.5426(5) 0.9812(4) 0.6496(3) 0.0399(12) Uani 1 1 d . . . . .
H01P H 0.599424 0.968400 0.685582 0.048 Uiso 1 1 calc R U . . .
H01Q H 0.576750 0.958426 0.602251 0.048 Uiso 1 1 calc R U . . .
C01R C 0.0887(5) 0.2532(4) 0.0829(3) 0.0342(10) Uani 1 1 d . . . . .
H01R H 0.102486 0.328907 0.109676 0.041 Uiso 1 1 calc R U . . .
H01S H 0.170045 0.232908 0.092482 0.041 Uiso 1 1 calc R U . . .
C01S C 0.6891(6) 1.1493(5) 0.6674(4) 0.0570(17) Uani 1 1 d . . . . .
H01T H 0.755519 1.131268 0.694959 0.068 Uiso 1 1 calc R U . . .
H01U H 0.700924 1.123545 0.614997 0.068 Uiso 1 1 calc R U . . .
C01T C -0.0364(6) 0.5739(4) 0.3461(3) 0.0465(13) Uani 1 1 d . . . . .
H01V H -0.014977 0.622664 0.395217 0.056 Uiso 1 1 calc R U . . .
C01U C 0.2005(6) 0.3868(4) -0.0050(3) 0.0452(13) Uani 1 1 d . . . . .
H01W H 0.225346 0.416490 0.049010 0.054 Uiso 1 1 calc R U . . .
H01X H 0.123996 0.411190 -0.016962 0.054 Uiso 1 1 calc R U . . .
C C -0.1019(8) 0.6003(5) 0.2934(4) 0.0635(19) Uani 1 1 d . . . . .
H H -0.123330 0.665640 0.306485 0.076 Uiso 1 1 calc R U . . .
C01W C -0.1025(7) 0.4295(5) 0.2020(3) 0.0529(15) Uani 1 1 d . . . . .
H01Y H -0.124223 0.379374 0.153314 0.063 Uiso 1 1 calc R U . . .
C01X C 0.2574(7) 0.2662(5) -0.1465(3) 0.0526(14) Uani 1 1 d . . . . .
H01Z H 0.333387 0.243945 -0.131069 0.063 Uiso 1 1 calc R U . . .
HA H 0.240669 0.237017 -0.200850 0.063 Uiso 1 1 calc R U . . .
C01Y C 0.4927(6) 0.4771(5) 0.3460(4) 0.0588(18) Uani 1 1 d . . . . .
H01 H 0.536361 0.440956 0.308119 0.071 Uiso 1 1 calc R U . . .
C01Z C 0.4918(5) 0.6159(5) 0.4605(4) 0.0576(18) Uani 1 1 d . . . . .
H1 H 0.536346 0.674539 0.502291 0.069 Uiso 1 1 calc R U . . .
C020 C 0.3143(7) 0.4233(5) -0.0415(4) 0.0553(15) Uani 1 1 d . . . . .
H02A H 0.332594 0.499664 -0.025462 0.066 Uiso 1 1 calc R U . . .
H02B H 0.392979 0.405381 -0.024723 0.066 Uiso 1 1 calc R U . . .
C021 C 0.5587(7) 1.2632(5) 0.7800(5) 0.069(2) Uani 1 1 d . . . . .
H02C H 0.496706 1.282843 0.750854 0.082 Uiso 1 1 calc R U . . .
H02D H 0.546730 1.293339 0.832166 0.082 Uiso 1 1 calc R U . . .
C022 C 0.7079(8) 1.2658(5) 0.6961(4) 0.0681(19) Uani 1 1 d . . . . .
H02E H 0.796455 1.297998 0.690795 0.082 Uiso 1 1 calc R U . . .
H02F H 0.644629 1.283990 0.666673 0.082 Uiso 1 1 calc R U . . .
C023 C 0.5612(6) 0.5653(5) 0.4057(4) 0.068(2) Uani 1 1 d . . . . .
H023 H 0.652097 0.590413 0.409024 0.082 Uiso 1 1 calc R U . . .
C024 C -0.1347(9) 0.5270(6) 0.2209(4) 0.072(2) Uani 1 1 d . . . . .
H024 H -0.178599 0.542823 0.184352 0.087 Uiso 1 1 calc R U . . .
O1 O 0.8780(7) 1.3779(6) 0.9135(4) 0.098(2) Uani 1 1 d G . . . .
H1A H 0.845770 1.384205 0.874253 0.147 Uiso 1 1 d G U . . .
H1B H 0.817309 1.333395 0.920875 0.147 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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'
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
O00A Mo01 Mo04 40.40(8) . . ?
O00A Mo01 O00B 73.12(11) . 2_556 ?
O00A Mo01 O00C 75.54(10) . 2_556 ?
O00B Mo01 Mo04 38.70(8) 2_556 . ?
O00B Mo01 O00C 73.55(10) 2_556 2_556 ?
O00C Mo01 Mo04 101.60(9) . . ?
O00C Mo01 Mo04 54.34(7) 2_556 . ?
O00C Mo01 O00A 141.60(12) . . ?
O00C Mo01 O00B 75.38(12) . 2_556 ?
O00C Mo01 O00C 74.92(12) . 2_556 ?
O00G Mo01 Mo04 118.54(10) . . ?
O00G Mo01 O00A 96.42(13) . . ?
O00G Mo01 O00B 151.77(13) . 2_556 ?
O00G Mo01 O00C 101.13(13) . . ?
O00G Mo01 O00C 78.49(12) . 2_556 ?
O00H Mo01 Mo04 122.74(11) . . ?
O00H Mo01 O00A 103.59(14) . . ?
O00H Mo01 O00B 102.77(14) . 2_556 ?
O00H Mo01 O00C 104.30(14) . . ?
O00H Mo01 O00C 176.31(14) . 2_556 ?
O00H Mo01 O00G 105.19(16) . . ?
O00A Mo02 N00V 82.42(12) . . ?
O00I Mo02 O00A 72.07(11) . . ?
O00I Mo02 N00V 78.11(12) . . ?
O00J Mo02 O00A 91.79(12) . . ?
O00J Mo02 O00I 97.97(13) . . ?
O00J Mo02 N00V 173.77(13) . . ?
O00K Mo02 O00A 85.66(13) . . ?
O00K Mo02 O00I 151.31(13) . . ?
O00K Mo02 O00J 100.66(14) . . ?
O00K Mo02 N00V 81.28(13) . . ?
O00M Mo02 O00A 163.69(14) . . ?
O00M Mo02 O00I 95.11(15) . . ?
O00M Mo02 O00J 100.13(15) . . ?
O00M Mo02 O00K 102.82(16) . . ?
O00M Mo02 N00V 85.12(15) . . ?
O00D Mo03 Mo07 123.85(9) . . ?
O00D Mo03 O00F 77.64(13) . . ?
O00D Mo03 O00F 76.84(12) . 2_655 ?
O00E Mo03 Mo07 36.30(10) . . ?
O00E Mo03 O00D 149.58(13) . . ?
O00E Mo03 O00F 79.18(13) . . ?
O00E Mo03 O00F 78.48(12) . 2_655 ?
O00F Mo03 Mo07 85.91(8) 2_655 . ?
O00F Mo03 Mo07 46.25(8) . . ?
O00F Mo03 O00F 75.47(13) . 2_655 ?
O00L Mo03 Mo07 90.72(13) . . ?
O00L Mo03 O00D 101.05(16) . . ?
O00L Mo03 O00E 101.67(16) . . ?
O00L Mo03 O00F 173.97(15) . 2_655 ?
O00L Mo03 O00F 98.60(15) . . ?
O00L Mo03 O00O 104.24(17) . . ?
O00O Mo03 Mo07 133.84(12) . . ?
O00O Mo03 O00D 96.18(15) . . ?
O00O Mo03 O00E 97.55(16) . . ?
O00O Mo03 O00F 157.10(14) . . ?
O00O Mo03 O00F 81.66(13) . 2_655 ?
O00A Mo04 Mo01 35.60(7) . . ?
O00B Mo04 Mo01 42.04(8) 2_556 . ?
O00B Mo04 O00A 71.85(11) 2_556 . ?
O00I Mo04 Mo01 101.37(9) . . ?
O00I Mo04 O00A 75.74(12) . . ?
O00I Mo04 O00B 143.32(13) . 2_556 ?
O00N Mo04 Mo01 122.43(12) . . ?
O00N Mo04 O00A 152.18(14) . . ?
O00N Mo04 O00B 99.46(15) . 2_556 ?
O00N Mo04 O00I 101.24(15) . . ?
O00N Mo04 O00S 105.49(18) . . ?
O00S Mo04 Mo01 118.79(13) . . ?
O00S Mo04 O00A 101.99(15) . . ?
O00S Mo04 O00B 98.87(15) . 2_556 ?
O00S Mo04 O00I 104.29(16) . . ?
O00B Mo05 O00C 72.29(11) . 2_556 ?
O00B Mo05 O00G 81.56(11) . . ?
O00C Mo05 O00G 75.37(11) 2_556 . ?
O00J Mo05 O00B 151.59(12) . . ?
O00J Mo05 O00C 81.55(12) . 2_556 ?
O00J Mo05 O00G 81.27(12) . . ?
O00X Mo05 O00B 97.55(16) . . ?
O00X Mo05 O00C 160.96(18) . 2_556 ?
O00X Mo05 O00G 87.41(18) . . ?
O00X Mo05 O00J 104.10(16) . . ?
O00X Mo05 O018 102.0(2) . . ?
O018 Mo05 O00B 95.02(15) . . ?
O018 Mo05 O00C 94.99(18) . 2_556 ?
O018 Mo05 O00G 170.33(18) . . ?
O018 Mo05 O00J 98.16(16) . . ?
O00D Mo06 O00E 70.87(12) . 2_655 ?
O00D Mo06 O00F 72.99(12) . . ?
O00F Mo06 O00E 71.30(11) . 2_655 ?
O00P Mo06 O00D 145.59(15) . . ?
O00P Mo06 O00E 83.21(14) . 2_655 ?
O00P Mo06 O00F 77.55(14) . . ?
O013 Mo06 O00D 100.01(18) . . ?
O013 Mo06 O00E 88.04(17) . 2_655 ?
O013 Mo06 O00F 159.32(17) . . ?
O013 Mo06 O00P 101.34(19) . . ?
O013 Mo06 O019 104.5(2) . . ?
O019 Mo06 O00D 97.05(17) . . ?
O019 Mo06 O00E 164.20(16) . 2_655 ?
O019 Mo06 O00F 95.79(17) . . ?
O019 Mo06 O00P 103.30(18) . . ?
O00D Mo07 Mo03 78.61(8) 2_655 . ?
O00D Mo07 O00F 71.56(11) 2_655 . ?
O00E Mo07 Mo03 34.87(9) . . ?
O00E Mo07 O00D 71.98(12) . 2_655 ?
O00E Mo07 O00F 73.95(12) . . ?
O00F Mo07 Mo03 42.16(8) . . ?
O00Q Mo07 Mo03 119.93(11) . . ?
O00Q Mo07 O00D 84.40(14) . 2_655 ?
O00Q Mo07 O00E 147.62(14) . . ?
O00Q Mo07 O00F 77.79(13) . . ?
O00R Mo07 Mo03 83.58(13) . . ?
O00R Mo07 O00D 161.89(15) . 2_655 ?
O00R Mo07 O00E 95.06(16) . . ?
O00R Mo07 O00F 93.01(15) . . ?
O00R Mo07 O00Q 101.94(18) . . ?
O00Z Mo07 Mo03 135.81(15) . . ?
O00Z Mo07 O00D 89.67(17) . 2_655 ?
O00Z Mo07 O00E 100.97(18) . . ?
O00Z Mo07 O00F 161.23(17) . . ?
O00Z Mo07 O00Q 100.72(19) . . ?
O00Z Mo07 O00R 105.5(2) . . ?
O00O Mo08 O00F 69.28(11) 2_655 . ?
O00P Mo08 O00F 73.48(13) . . ?
O00P Mo08 O00O 78.39(14) . 2_655 ?
O00P Mo08 O00Q 143.46(15) . . ?
O00Q Mo08 O00F 72.79(13) . . ?
O00Q Mo08 O00O 76.92(14) . 2_655 ?
O014 Mo08 O00F 95.73(16) . . ?
O014 Mo08 O00O 164.91(16) . 2_655 ?
O014 Mo08 O00P 99.4(2) . . ?
O014 Mo08 O00Q 97.52(19) . . ?
O017 Mo08 O00F 158.84(17) . . ?
O017 Mo08 O00O 89.60(17) . 2_655 ?
O017 Mo08 O00P 104.45(19) . . ?
O017 Mo08 O00Q 101.9(2) . . ?
O017 Mo08 O014 105.3(2) . . ?
O00K Co09 N00U 92.79(13) . 2_566 ?
O00K Co09 N010 152.30(14) . . ?
O00K Co09 N016 85.48(13) . . ?
N00U Co09 N010 91.90(15) 2_566 . ?
N00U Co09 N016 173.66(15) 2_566 . ?
N00Y Co09 O00K 79.34(13) . . ?
N00Y Co09 N00U 89.25(15) . 2_566 ?
N00Y Co09 N010 73.43(14) . . ?
N00Y Co09 N011 171.62(14) . . ?
N00Y Co09 N016 96.40(14) . . ?
N011 Co09 O00K 104.25(13) . . ?
N011 Co09 N00U 98.06(14) . 2_566 ?
N011 Co09 N010 102.09(14) . . ?
N011 Co09 N016 76.52(14) . . ?
N016 Co09 N010 92.46(15) . . ?
Mo01 O00A Mo02 130.49(14) . . ?
Mo01 O00A Mo04 104.00(12) . . ?
Mo04 O00A Mo02 97.43(11) . . ?
Mo04 O00B Mo01 99.25(12) 2_556 2_556 ?
Mo05 O00B Mo01 102.38(12) . 2_556 ?
Mo05 O00B Mo04 144.84(16) . 2_556 ?
Mo01 O00C Mo01 105.08(12) . 2_556 ?
Mo01 O00C Mo05 103.37(13) . 2_556 ?
Mo05 O00C Mo01 91.41(10) 2_556 2_556 ?
Mo03 O00D Mo06 109.40(15) . . ?
Mo03 O00D Mo07 110.82(15) . 2_655 ?
Mo06 O00D Mo07 105.41(13) . 2_655 ?
Mo03 O00E Mo06 109.85(14) . 2_655 ?
Mo03 O00E Mo07 108.83(15) . . ?
Mo07 O00E Mo06 102.95(13) . 2_655 ?
Mo03 O00F Mo03 104.53(13) . 2_655 ?
Mo03 O00F Mo06 92.19(12) . . ?
Mo03 O00F Mo07 91.59(12) . . ?
Mo03 O00F Mo08 163.70(15) . . ?
Mo03 O00F Mo08 91.77(10) 2_655 . ?
Mo06 O00F Mo03 97.71(11) . 2_655 ?
Mo06 O00F Mo08 85.53(10) . . ?
Mo07 O00F Mo03 97.73(12) . 2_655 ?
Mo07 O00F Mo06 162.63(15) . . ?
Mo07 O00F Mo08 86.09(10) . . ?
Mo01 O00G Mo05 114.73(15) . . ?
Mo04 O00I Mo02 114.76(14) . . ?
Mo02 O00J Mo05 147.66(17) . . ?
Mo02 O00K Co09 137.11(17) . . ?
Mo03 O00O Mo08 117.27(16) . 2_655 ?
Mo06 O00P Mo08 117.88(18) . . ?
Mo07 O00Q Mo08 118.03(18) . . ?
C01B N00T C01J 129.7(4) . . ?
C01I N00T C01B 106.0(4) . . ?
C01I N00T C01J 124.0(4) . . ?
N011 N00U Co09 124.2(3) . 2_566 ?
C01C N00U Co09 128.8(3) . 2_566 ?
C01C N00U N011 106.8(3) . . ?
N00Y N00V Mo02 114.6(3) . . ?
C01I N00V Mo02 136.9(3) . . ?
C01I N00V N00Y 106.8(3) . . ?
C01M N00W C01S 109.9(4) . . ?
C01Q N00W C01M 112.9(4) . . ?
C01Q N00W C01S 108.6(4) . . ?
N00V N00Y Co09 127.4(3) . . ?
C01B N00Y Co09 122.4(3) . . ?
C01B N00Y N00V 108.8(4) . . ?
C01G N010 Co09 116.1(3) . . ?
C01T N010 Co09 125.5(4) . . ?
C01T N010 C01G 118.1(4) . . ?
N00U N011 Co09 136.2(3) . . ?
C01F N011 Co09 115.3(3) . . ?
C01F N011 N00U 107.4(3) . . ?
C01C N012 C01F 104.9(3) . . ?
C01C N012 C01H 128.3(4) . . ?
C01F N012 C01H 126.7(4) . . ?
C01N N015 H015 107.6 . . ?
C01N N015 C01O 110.8(4) . . ?
C01N N015 C01U 113.4(4) . . ?
C01O N015 H015 107.6 . . ?
C01U N015 H015 107.6 . . ?
C01U N015 C01O 109.5(4) . . ?
C01K N016 Co09 115.2(3) . . ?
C01L N016 Co09 125.6(3) . . ?
C01L N016 C01K 117.9(4) . . ?
C01X O01A C020 111.1(4) . . ?
N00T C01B C01G 135.6(4) . . ?
N00Y C01B N00T 108.6(4) . . ?
N00Y C01B C01G 115.8(4) . . ?
N00U C01C N012 110.9(4) . . ?
N00U C01C H01C 124.6 . . ?
N012 C01C H01C 124.6 . . ?
H01A C01D H01B 109.0 . . ?
C01H C01D H01A 111.0 . . ?
C01H C01D H01B 111.0 . . ?
C01H C01D C01Q 103.6(4) . . ?
C01Q C01D H01A 111.0 . . ?
C01Q C01D H01B 111.0 . . ?
C022 O01E C021 109.9(5) . . ?
N011 C01F N012 110.0(4) . . ?
N011 C01F C01K 120.0(4) . . ?
N012 C01F C01K 130.0(4) . . ?
N010 C01G C01B 111.4(4) . . ?
N010 C01G C01W 122.7(5) . . ?
C01W C01G C01B 125.9(5) . . ?
N012 C01H C01D 117.6(4) . . ?
N012 C01H H01D 107.9 . . ?
N012 C01H H01E 107.9 . . ?
C01D C01H H01D 107.9 . . ?
C01D C01H H01E 107.9 . . ?
H01D C01H H01E 107.2 . . ?
N00T C01I H01I 125.1 . . ?
N00V C01I N00T 109.8(4) . . ?
N00V C01I H01I 125.1 . . ?
N00T C01J H01F 109.6 . . ?
N00T C01J H01G 109.6 . . ?
N00T C01J C01R 110.3(4) . . ?
H01F C01J H01G 108.1 . . ?
C01R C01J H01F 109.6 . . ?
C01R C01J H01G 109.6 . . ?
N016 C01K C01F 111.6(4) . . ?
N016 C01K C01Z 122.2(4) . . ?
C01Z C01K C01F 126.1(4) . . ?
N016 C01L H01L 118.6 . . ?
N016 C01L C01Y 122.9(5) . . ?
C01Y C01L H01L 118.6 . . ?
N00W C01M H01H 109.7 . . ?
N00W C01M H01J 109.7 . . ?
N00W C01M C021 110.0(5) . . ?
H01H C01M H01J 108.2 . . ?
C021 C01M H01H 109.7 . . ?
C021 C01M H01J 109.7 . . ?
N015 C01N H01K 109.3 . . ?
N015 C01N H01M 109.3 . . ?
N015 C01N C01R 111.4(4) . . ?
H01K C01N H01M 108.0 . . ?
C01R C01N H01K 109.3 . . ?
C01R C01N H01M 109.3 . . ?
N015 C01O H01N 110.0 . . ?
N015 C01O H01O 110.0 . . ?
H01N C01O H01O 108.4 . . ?
C01X C01O N015 108.5(4) . . ?
C01X C01O H01N 110.0 . . ?
C01X C01O H01O 110.0 . . ?
N00W C01Q C01D 115.9(4) . . ?
N00W C01Q H01P 108.3 . . ?
N00W C01Q H01Q 108.3 . . ?
C01D C01Q H01P 108.3 . . ?
C01D C01Q H01Q 108.3 . . ?
H01P C01Q H01Q 107.4 . . ?
C01J C01R H01R 110.1 . . ?
C01J C01R H01S 110.1 . . ?
C01N C01R C01J 108.2(4) . . ?
C01N C01R H01R 110.1 . . ?
C01N C01R H01S 110.1 . . ?
H01R C01R H01S 108.4 . . ?
N00W C01S H01T 109.5 . . ?
N00W C01S H01U 109.5 . . ?
H01T C01S H01U 108.0 . . ?
C022 C01S N00W 110.9(5) . . ?
C022 C01S H01T 109.5 . . ?
C022 C01S H01U 109.5 . . ?
N010 C01T H01V 118.6 . . ?
N010 C01T C 122.8(5) . . ?
C C01T H01V 118.6 . . ?
N015 C01U H01W 109.7 . . ?
N015 C01U H01X 109.7 . . ?
N015 C01U C020 109.7(5) . . ?
H01W C01U H01X 108.2 . . ?
C020 C01U H01W 109.7 . . ?
C020 C01U H01X 109.7 . . ?
C01T C H 120.9 . . ?
C024 C C01T 118.1(5) . . ?
C024 C H 120.9 . . ?
C01G C01W H01Y 121.1 . . ?
C01G C01W C024 117.8(6) . . ?
C024 C01W H01Y 121.1 . . ?
O01A C01X C01O 112.2(5) . . ?
O01A C01X H01Z 109.2 . . ?
O01A C01X HA 109.2 . . ?
C01O C01X H01Z 109.2 . . ?
C01O C01X HA 109.2 . . ?
H01Z C01X HA 107.9 . . ?
C01L C01Y H01 120.6 . . ?
C023 C01Y C01L 118.7(5) . . ?
C023 C01Y H01 120.6 . . ?
C01K C01Z H1 120.1 . . ?
C01K C01Z C023 119.9(5) . . ?
C023 C01Z H1 120.1 . . ?
O01A C020 C01U 112.6(5) . . ?
O01A C020 H02A 109.1 . . ?
O01A C020 H02B 109.1 . . ?
C01U C020 H02A 109.1 . . ?
C01U C020 H02B 109.1 . . ?
H02A C020 H02B 107.8 . . ?
O01E C021 C01M 112.0(6) . . ?
O01E C021 H02C 109.2 . . ?
O01E C021 H02D 109.2 . . ?
C01M C021 H02C 109.2 . . ?
C01M C021 H02D 109.2 . . ?
H02C C021 H02D 107.9 . . ?
O01E C022 C01S 111.0(6) . . ?
O01E C022 H02E 109.4 . . ?
O01E C022 H02F 109.4 . . ?
C01S C022 H02E 109.4 . . ?
C01S C022 H02F 109.4 . . ?
H02E C022 H02F 108.0 . . ?
C01Y C023 C01Z 118.4(5) . . ?
C01Y C023 H023 120.8 . . ?
C01Z C023 H023 120.8 . . ?
C C024 C01W 120.4(6) . . ?
C C024 H024 119.8 . . ?
C01W C024 H024 119.8 . . ?
H1A O1 H1B 104.5 . . ?
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
Mo01 Mo04 3.1923(5) . ?
Mo01 O00A 1.915(3) . ?
Mo01 O00B 2.166(3) 2_556 ?
Mo01 O00C 2.471(3) 2_556 ?
Mo01 O00C 1.887(3) . ?
Mo01 O00G 1.748(3) . ?
Mo01 O00H 1.699(3) . ?
Mo02 O00A 2.203(3) . ?
Mo02 O00I 1.987(3) . ?
Mo02 O00J 1.867(3) . ?
Mo02 O00K 1.752(3) . ?
Mo02 O00M 1.697(3) . ?
Mo02 N00V 2.280(4) . ?
Mo03 Mo07 3.2031(6) . ?
Mo03 O00D 1.962(3) . ?
Mo03 O00E 1.935(3) . ?
Mo03 O00F 2.353(3) 2_655 ?
Mo03 O00F 2.151(3) . ?
Mo03 O00L 1.693(3) . ?
Mo03 O00O 1.740(3) . ?
Mo04 O00A 2.132(3) . ?
Mo04 O00B 2.022(3) 2_556 ?
Mo04 O00I 1.880(3) . ?
Mo04 O00N 1.698(3) . ?
Mo04 O00S 1.698(3) . ?
Mo05 O00B 1.980(3) . ?
Mo05 O00C 2.225(3) 2_556 ?
Mo05 O00G 2.237(3) . ?
Mo05 O00J 1.922(3) . ?
Mo05 O00X 1.701(4) . ?
Mo05 O018 1.704(4) . ?
Mo06 O00D 1.993(3) . ?
Mo06 O00E 2.361(3) 2_655 ?
Mo06 O00F 2.326(3) . ?
Mo06 O00P 1.887(4) . ?
Mo06 O013 1.700(4) . ?
Mo06 O019 1.700(4) . ?
Mo07 O00D 2.302(3) 2_655 ?
Mo07 O00E 2.004(3) . ?
Mo07 O00F 2.315(3) . ?
Mo07 O00Q 1.872(4) . ?
Mo07 O00R 1.708(4) . ?
Mo07 O00Z 1.697(4) . ?
Mo08 O00F 2.470(3) . ?
Mo08 O00O 2.302(3) 2_655 ?
Mo08 O00P 1.916(4) . ?
Mo08 O00Q 1.939(4) . ?
Mo08 O014 1.700(4) . ?
Mo08 O017 1.693(4) . ?
Co09 O00K 2.078(3) . ?
Co09 N00U 2.095(4) 2_566 ?
Co09 N00Y 2.036(4) . ?
Co09 N010 2.224(4) . ?
Co09 N011 2.076(3) . ?
Co09 N016 2.176(4) . ?
N00T C01B 1.350(6) . ?
N00T C01I 1.344(6) . ?
N00T C01J 1.480(5) . ?
N00U N011 1.374(5) . ?
N00U C01C 1.302(6) . ?
N00V N00Y 1.352(5) . ?
N00V C01I 1.312(6) . ?
N00W C01M 1.496(7) . ?
N00W C01Q 1.485(6) . ?
N00W C01S 1.500(6) . ?
N00Y C01B 1.305(6) . ?
N010 C01G 1.364(6) . ?
N010 C01T 1.334(6) . ?
N011 C01F 1.312(5) . ?
N012 C01C 1.352(6) . ?
N012 C01F 1.352(5) . ?
N012 C01H 1.467(5) . ?
N015 H015 0.9800 . ?
N015 C01N 1.495(6) . ?
N015 C01O 1.507(6) . ?
N015 C01U 1.497(6) . ?
N016 C01K 1.343(6) . ?
N016 C01L 1.330(6) . ?
O01A C01X 1.407(8) . ?
O01A C020 1.418(8) . ?
C01B C01G 1.477(6) . ?
C01C H01C 0.9300 . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01D C01H 1.501(6) . ?
C01D C01Q 1.532(6) . ?
O01E C021 1.420(8) . ?
O01E C022 1.411(9) . ?
C01F C01K 1.465(6) . ?
C01G C01W 1.370(7) . ?
C01H H01D 0.9700 . ?
C01H H01E 0.9700 . ?
C01I H01I 0.9300 . ?
C01J H01F 0.9700 . ?
C01J H01G 0.9700 . ?
C01J C01R 1.528(7) . ?
C01K C01Z 1.369(7) . ?
C01L H01L 0.9300 . ?
C01L C01Y 1.391(7) . ?
C01M H01H 0.9700 . ?
C01M H01J 0.9700 . ?
C01M C021 1.510(9) . ?
C01N H01K 0.9700 . ?
C01N H01M 0.9700 . ?
C01N C01R 1.511(6) . ?
C01O H01N 0.9700 . ?
C01O H01O 0.9700 . ?
C01O C01X 1.505(8) . ?
C01Q H01P 0.9700 . ?
C01Q H01Q 0.9700 . ?
C01R H01R 0.9700 . ?
C01R H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01S H01U 0.9700 . ?
C01S C022 1.483(9) . ?
C01T H01V 0.9300 . ?
C01T C 1.383(8) . ?
C01U H01W 0.9700 . ?
C01U H01X 0.9700 . ?
C01U C020 1.509(9) . ?
C H 0.9300 . ?
C C024 1.379(10) . ?
C01W H01Y 0.9300 . ?
C01W C024 1.390(9) . ?
C01X H01Z 0.9700 . ?
C01X HA 0.9700 . ?
C01Y H01 0.9300 . ?
C01Y C023 1.372(9) . ?
C01Z H1 0.9300 . ?
C01Z C023 1.379(8) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?
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
Mo01 Mo04 O00I Mo02 -25.21(15) . . . . ?
Mo02 N00V N00Y Co09 -0.3(4) . . . . ?
Mo02 N00V N00Y C01B 166.5(3) . . . . ?
Mo02 N00V C01I N00T -162.7(3) . . . . ?
Mo03 Mo07 O00Q Mo08 -20.4(2) . . . . ?
Mo04 Mo01 O00C Mo01 47.80(11) . . . 2_556 ?
Mo04 Mo01 O00C Mo05 -47.37(11) . . . 2_556 ?
Mo04 Mo01 O00G Mo05 -38.82(17) . . . . ?
Mo07 Mo03 O00O Mo08 74.7(2) . . . 2_655 ?
Co09 N00U N011 Co09 17.8(6) 2_566 . . . ?
Co09 N00U N011 C01F -175.2(3) 2_566 . . . ?
Co09 N00U C01C N012 174.7(3) 2_566 . . . ?
Co09 N00Y C01B N00T 168.7(3) . . . . ?
Co09 N00Y C01B C01G -11.6(5) . . . . ?
Co09 N010 C01G C01B -3.2(5) . . . . ?
Co09 N010 C01G C01W 176.1(5) . . . . ?
Co09 N010 C01T C -175.5(5) . . . . ?
Co09 N011 C01F N012 170.2(3) . . . . ?
Co09 N011 C01F C01K -9.6(5) . . . . ?
Co09 N016 C01K C01F -11.3(5) . . . . ?
Co09 N016 C01K C01Z 164.8(5) . . . . ?
Co09 N016 C01L C01Y -165.2(5) . . . . ?
O00A Mo01 O00C Mo01 40.9(2) . . . 2_556 ?
O00A Mo01 O00C Mo05 -54.3(2) . . . 2_556 ?
O00A Mo01 O00G Mo05 -74.61(16) . . . . ?
O00A Mo02 O00J Mo05 8.1(3) . . . . ?
O00A Mo02 O00K Co09 -89.4(2) . . . . ?
O00A Mo04 O00I Mo02 -0.29(14) . . . . ?
O00B Mo01 O00C Mo01 76.54(12) 2_556 . . 2_556 ?
O00B Mo01 O00C Mo05 -18.64(11) 2_556 . . 2_556 ?
O00B Mo01 O00G Mo05 -8.7(3) 2_556 . . . ?
O00B Mo04 O00I Mo02 -28.7(3) 2_556 . . . ?
O00C Mo01 O00C Mo01 0.0 2_556 . . 2_556 ?
O00C Mo01 O00C Mo05 -95.18(14) 2_556 . . 2_556 ?
O00C Mo01 O00G Mo05 -0.83(13) 2_556 . . . ?
O00C Mo01 O00G Mo05 71.08(16) . . . . ?
O00D Mo03 O00O Mo08 -77.07(19) . . . 2_655 ?
O00D Mo06 O00P Mo08 53.5(3) . . . . ?
O00D Mo07 O00Q Mo08 -93.8(2) 2_655 . . . ?
O00E Mo03 O00O Mo08 75.72(19) . . . 2_655 ?
O00E Mo06 O00P Mo08 94.2(2) 2_655 . . . ?
O00E Mo07 O00Q Mo08 -51.1(4) . . . . ?
O00F Mo03 O00O Mo08 -4.3(5) . . . 2_655 ?
O00F Mo03 O00O Mo08 -1.39(17) 2_655 . . 2_655 ?
O00F Mo06 O00P Mo08 21.97(18) . . . . ?
O00F Mo07 O00Q Mo08 -21.46(18) . . . . ?
O00G Mo01 O00C Mo01 -74.71(14) . . . 2_556 ?
O00G Mo01 O00C Mo05 -169.89(13) . . . 2_556 ?
O00H Mo01 O00C Mo01 176.28(14) . . . 2_556 ?
O00H Mo01 O00C Mo05 81.10(16) . . . 2_556 ?
O00H Mo01 O00G Mo05 179.39(15) . . . . ?
O00I Mo02 O00J Mo05 -64.1(4) . . . . ?
O00I Mo02 O00K Co09 -50.8(4) . . . . ?
O00J Mo02 O00K Co09 179.6(2) . . . . ?
O00K Mo02 O00J Mo05 94.0(4) . . . . ?
O00L Mo03 O00O Mo08 179.85(18) . . . 2_655 ?
O00M Mo02 O00J Mo05 -160.8(3) . . . . ?
O00M Mo02 O00K Co09 76.5(3) . . . . ?
O00N Mo04 O00I Mo02 -151.91(17) . . . . ?
O00R Mo07 O00Q Mo08 69.1(2) . . . . ?
O00S Mo04 O00I Mo02 98.72(19) . . . . ?
N00T C01B C01G N010 -171.3(5) . . . . ?
N00T C01B C01G C01W 9.4(9) . . . . ?
N00T C01J C01R C01N -178.9(4) . . . . ?
N00U N011 C01F N012 0.1(5) . . . . ?
N00U N011 C01F C01K -179.7(4) . . . . ?
N00V Mo02 O00K Co09 -6.4(2) . . . . ?
N00V N00Y C01B N00T 1.0(5) . . . . ?
N00V N00Y C01B C01G -179.2(4) . . . . ?
N00W C01M C021 O01E -55.9(8) . . . . ?
N00W C01S C022 O01E 58.6(8) . . . . ?
N00Y N00V C01I N00T 0.3(5) . . . . ?
N00Y C01B C01G N010 9.0(6) . . . . ?
N00Y C01B C01G C01W -170.3(5) . . . . ?
O00Z Mo07 O00Q Mo08 177.6(2) . . . . ?
N010 C01G C01W C024 -0.9(10) . . . . ?
N010 C01T C C024 0.8(12) . . . . ?
N011 N00U C01C N012 -0.5(5) . . . . ?
N011 C01F C01K N016 14.1(6) . . . . ?
N011 C01F C01K C01Z -161.8(6) . . . . ?
N012 C01F C01K N016 -165.7(4) . . . . ?
N012 C01F C01K C01Z 18.5(9) . . . . ?
O013 Mo06 O00P Mo08 -179.1(2) . . . . ?
N015 C01N C01R C01J -172.7(4) . . . . ?
N015 C01O C01X O01A -59.1(6) . . . . ?
N015 C01U C020 O01A 55.6(6) . . . . ?
N016 C01K C01Z C023 3.2(10) . . . . ?
N016 C01L C01Y C023 0.5(11) . . . . ?
O019 Mo06 O00P Mo08 -71.1(2) . . . . ?
C01B N00T C01I N00V 0.3(5) . . . . ?
C01B N00T C01J C01R 74.6(6) . . . . ?
C01B C01G C01W C024 178.3(6) . . . . ?
C01C N00U N011 Co09 -166.8(3) . . . . ?
C01C N00U N011 C01F 0.2(5) . . . . ?
C01C N012 C01F N011 -0.4(5) . . . . ?
C01C N012 C01F C01K 179.4(5) . . . . ?
C01C N012 C01H C01D -4.2(7) . . . . ?
C01F N012 C01C N00U 0.6(5) . . . . ?
C01F N012 C01H C01D 170.3(4) . . . . ?
C01F C01K C01Z C023 178.7(6) . . . . ?
C01G N010 C01T C -1.7(9) . . . . ?
C01G C01W C024 C -0.1(12) . . . . ?
C01H N012 C01C N00U 175.9(4) . . . . ?
C01H N012 C01F N011 -175.9(4) . . . . ?
C01H N012 C01F C01K 3.9(8) . . . . ?
C01H C01D C01Q N00W 154.3(5) . . . . ?
C01I N00T C01B N00Y -0.8(5) . . . . ?
C01I N00T C01B C01G 179.5(5) . . . . ?
C01I N00T C01J C01R -98.9(5) . . . . ?
C01I N00V N00Y Co09 -167.7(3) . . . . ?
C01I N00V N00Y C01B -0.8(5) . . . . ?
C01J N00T C01B N00Y -175.2(4) . . . . ?
C01J N00T C01B C01G 5.1(8) . . . . ?
C01J N00T C01I N00V 175.1(4) . . . . ?
C01K N016 C01L C01Y 0.7(8) . . . . ?
C01K C01Z C023 C01Y -1.9(12) . . . . ?
C01L N016 C01K C01F -178.6(4) . . . . ?
C01L N016 C01K C01Z -2.5(8) . . . . ?
C01L C01Y C023 C01Z 0.2(12) . . . . ?
C01M N00W C01Q C01D 69.2(6) . . . . ?
C01M N00W C01S C022 -53.0(7) . . . . ?
C01N N015 C01O C01X -177.9(4) . . . . ?
C01N N015 C01U C020 -179.1(4) . . . . ?
C01O N015 C01N C01R 169.1(4) . . . . ?
C01O N015 C01U C020 -54.9(6) . . . . ?
C01Q N00W C01M C021 172.5(5) . . . . ?
C01Q N00W C01S C022 -176.9(6) . . . . ?
C01Q C01D C01H N012 174.9(4) . . . . ?
C01S N00W C01M C021 51.0(7) . . . . ?
C01S N00W C01Q C01D -168.6(5) . . . . ?
C01T N010 C01G C01B -177.5(5) . . . . ?
C01T N010 C01G C01W 1.8(8) . . . . ?
C01T C C024 C01W 0.2(13) . . . . ?
C01U N015 C01N C01R -67.3(5) . . . . ?
C01U N015 C01O C01X 56.3(6) . . . . ?
C01X O01A C020 C01U -57.5(7) . . . . ?
C020 O01A C01X C01O 59.5(7) . . . . ?
C021 O01E C022 C01S -62.0(8) . . . . ?
C022 O01E C021 C01M 61.0(8) . . . . ?
