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#$Date: 2025-07-06 19:41:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718442.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_7718442
loop_
_publ_author_name
'Seki, Kota'
'Nakamura, Takashi'
_publ_section_title
;
 Selective synthesis of a heterotetranuclear complex from a macrocyclic
 ligand with multiple identical chelating units.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6034
_journal_page_last               6037
_journal_paper_doi               10.1039/d5dt00623f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '(C80 H69 F12 Mo4 N7 O16), 12(C2 H3 N)'
_chemical_formula_sum            'C104 H105 F12 Mo4 N19 O16'
_chemical_formula_weight         2488.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.989(6)
_cell_length_b                   18.289(4)
_cell_length_c                   26.175(6)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.299
_cell_measurement_theta_min      2.227
_cell_volume                     11435(5)
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2150
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            295023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         0.852
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       column
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         23681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0793
_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)+(0.0629P)²+143.1239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13892
_reflns_number_total             23681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00623f2.cif
_cod_data_source_block           s072a_a
_cod_depositor_comments
'Adding full bibliography for 7718442--7718445.cif.'
_cod_original_cell_volume        11435(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718442
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.34785(3) 0.81580(4) 0.36241(3) 0.02182(18) Uani 1 1 d . . . . .
Mo02 Mo 0.34928(3) 0.70466(4) 0.70857(3) 0.02327(18) Uani 1 1 d . . . . .
Mo03 Mo 0.18936(3) 1.08337(5) 0.55976(3) 0.02641(19) Uani 1 1 d . . . . .
Mo04 Mo 0.06473(3) 0.65116(5) 0.42745(3) 0.0286(2) Uani 1 1 d . . . . .
F005 F 0.4004(2) 1.2150(3) 0.4555(2) 0.0324(12) Uani 1 1 d . . . . .
F006 F 0.1599(2) 0.3894(3) 0.7386(2) 0.0330(12) Uani 1 1 d . . . . .
F007 F 0.1057(2) 0.4821(3) 0.71267(19) 0.0297(12) Uani 1 1 d . . . . .
F008 F 0.0799(2) 0.3754(3) 0.6791(2) 0.0333(12) Uani 1 1 d . . . . .
F009 F 0.1172(2) 0.3345(3) 0.5963(2) 0.0366(13) Uani 1 1 d . . . . .
F00A F 0.2532(2) 1.1785(3) 0.29462(19) 0.0314(12) Uani 1 1 d . . . . .
F00B F 0.2003(2) 0.3700(3) 0.6000(2) 0.0341(12) Uani 1 1 d . . . . .
F00C F 0.3461(2) 1.3036(3) 0.4199(2) 0.0345(13) Uani 1 1 d . . . . .
O27 O 0.2769(2) 0.7795(3) 0.3675(2) 0.0221(13) Uani 1 1 d . . . . .
F00E F 0.3356(2) 1.2088(3) 0.2924(2) 0.0378(13) Uani 1 1 d . . . . .
O28 O 0.4015(2) 0.8959(3) 0.3686(2) 0.0230(13) Uani 1 1 d . . . . .
F00G F 0.4046(2) 1.2625(3) 0.3816(2) 0.0353(13) Uani 1 1 d . . . . .
F00H F 0.1856(2) 0.3121(3) 0.6661(2) 0.0333(12) Uani 1 1 d . . . . .
F00I F 0.2849(2) 1.2870(3) 0.3185(2) 0.0346(13) Uani 1 1 d . . . . .
O00J O 0.2330(2) 1.0030(3) 0.6001(2) 0.0258(13) Uani 1 1 d . . . . .
O00K O 0.1329(2) 0.6835(3) 0.4125(2) 0.0255(13) Uani 1 1 d . . . . .
O00L O 0.3531(2) 0.6015(3) 0.7309(2) 0.0261(13) Uani 1 1 d . . . . .
O00M O 0.3142(2) 0.8005(3) 0.7000(2) 0.0262(14) Uani 1 1 d . . . . .
O00N O 0.0282(2) 0.6159(4) 0.4803(2) 0.0304(15) Uani 1 1 d . . . . .
O00O O 0.1684(2) 1.1456(4) 0.4953(2) 0.0298(14) Uani 1 1 d . . . . .
O00P O 0.3388(2) 0.7905(3) 0.2978(2) 0.0254(13) Uani 1 1 d . . . . .
O00Q O 0.3494(2) 0.6891(4) 0.6453(2) 0.0300(14) Uani 1 1 d . . . . .
O00R O 0.3928(2) 0.7536(4) 0.4006(2) 0.0303(15) Uani 1 1 d . . . . .
O00S O 0.2085(3) 1.1477(4) 0.6078(2) 0.0367(16) Uani 1 1 d . . . . .
O00T O 0.4163(2) 0.7279(3) 0.7423(2) 0.0298(14) Uani 1 1 d . . . . .
N00U N 0.2958(3) 0.9194(4) 0.3435(3) 0.0221(15) Uani 1 1 d . . . . .
O00V O 0.0482(2) 0.5846(4) 0.3809(2) 0.0347(16) Uani 1 1 d . . . . .
N00W N 0.2685(3) 1.0951(4) 0.5352(3) 0.0225(16) Uani 1 1 d . . . . .
N00X N 0.2598(3) 0.6727(4) 0.7003(3) 0.0200(15) Uani 1 1 d . . . . .
O30 O 0.1226(3) 1.0594(4) 0.5573(3) 0.0420(18) Uani 1 1 d . . . . .
N00Z N 0.1291(3) 0.5779(4) 0.4834(3) 0.0232(16) Uani 1 1 d . . . . .
N010 N 0.3479(3) 0.8621(4) 0.4486(3) 0.0274(17) Uani 1 1 d . . . . .
O29 O 0.0203(3) 0.7220(4) 0.4029(3) 0.046(2) Uani 1 1 d . . . . .
N012 N 0.1778(3) 0.9884(5) 0.4920(3) 0.036(2) Uani 1 1 d . . . . .
C013 C 0.3290(3) 1.0402(5) 0.6148(3) 0.0213(18) Uani 1 1 d . . . . .
C014 C 0.2444(3) 0.6288(5) 0.3580(3) 0.0240(19) Uani 1 1 d . . . . .
H10 H 0.260661 0.645562 0.331614 0.029 Uiso 1 1 calc R U . . .
C015 C 0.2555(3) 0.5953(5) 0.6988(3) 0.0217(18) Uani 1 1 d . . . . .
C016 C 0.2660(3) 0.5661(5) 0.3860(3) 0.0233(19) Uani 1 1 d . . . . .
C017 C 0.3866(3) 0.9672(5) 0.3670(3) 0.0225(18) Uani 1 1 d . . . . .
C018 C 0.3157(4) 0.5239(5) 0.3768(3) 0.026(2) Uani 1 1 d . . . . .
C019 C 0.1088(3) 0.8201(5) 0.2859(3) 0.0226(18) Uani 1 1 d . . . . .
C01A C 0.1669(3) 0.9055(5) 0.7033(3) 0.0237(19) Uani 1 1 d . . . . .
C01B C 0.3248(3) 1.1875(5) 0.3785(3) 0.0250(19) Uani 1 1 d . . . . .
N01C N 0.1045(4) 0.7322(5) 0.5011(3) 0.038(2) Uani 1 1 d . . . . .
C01D C 0.1264(3) 0.7540(5) 0.3123(3) 0.0237(19) Uani 1 1 d . . . . .
H11 H 0.099217 0.718115 0.313078 0.028 Uiso 1 1 calc R U . . .
C01E C 0.2002(3) 0.6689(5) 0.3663(3) 0.0242(19) Uani 1 1 d . . . . .
C01F C 0.2602(3) 0.9076(5) 0.6890(3) 0.0222(18) Uani 1 1 d . . . . .
C01G C 0.1095(3) 0.5506(5) 0.5257(3) 0.0234(18) Uani 1 1 d . . . . .
C01H C 0.4243(3) 1.0237(5) 0.3786(3) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.463081 1.014290 0.385074 0.032 Uiso 1 1 calc R U . . .
C01I C 0.2876(3) 1.0003(5) 0.6299(3) 0.0223(18) Uani 1 1 d . . . . .
C01J C 0.1715(3) 0.8303(5) 0.7076(3) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.141302 0.802946 0.713072 0.032 Uiso 1 1 calc R U . . .
C01K C 0.1485(3) 0.8726(5) 0.2870(3) 0.0242(19) Uani 1 1 d . . . . .
H13 H 0.137045 0.917899 0.269370 0.029 Uiso 1 1 calc R U . . .
C01L C 0.1834(3) 0.7391(5) 0.3379(3) 0.0198(17) Uani 1 1 d . . . . .
C01M C 0.1748(3) 0.6432(5) 0.4035(3) 0.0214(18) Uani 1 1 d . . . . .
C01N C 0.2200(3) 0.7928(5) 0.7042(3) 0.0208(18) Uani 1 1 d . . . . .
C01O C 0.1737(3) 0.5526(5) 0.4745(3) 0.0258(19) Uani 1 1 d . . . . .
H14 H 0.193433 0.514230 0.496547 0.031 Uiso 1 1 calc R U . . .
C01P C 0.2659(3) 0.8333(5) 0.6978(3) 0.0226(18) Uani 1 1 d . . . . .
C01Q C 0.2590(3) 1.1337(5) 0.4865(3) 0.0235(19) Uani 1 1 d . . . . .
C01R C 0.2058(3) 0.5551(5) 0.6793(3) 0.0210(18) Uani 1 1 d . . . . .
H1 H 0.170902 0.579665 0.666590 0.025 Uiso 1 1 calc R U . . .
C01S C 0.3027(3) 0.9526(5) 0.6736(3) 0.0231(18) Uani 1 1 d . . . . .
C01T C 0.0470(3) 0.8358(5) 0.2559(3) 0.0252(19) Uani 1 1 d . . . . .
C01U C 0.2959(3) 1.1404(5) 0.4567(3) 0.0247(19) Uani 1 1 d . . . . .
H15 H 0.331383 1.117084 0.468129 0.030 Uiso 1 1 calc R U . . .
C01V C 0.3852(3) 1.0343(5) 0.6465(3) 0.0247(19) Uani 1 1 d . . . . .
H7 H 0.413117 1.061525 0.636817 0.030 Uiso 1 1 calc R U . . .
C01W C 0.3178(3) 1.0807(5) 0.5667(3) 0.0225(18) Uani 1 1 d . . . . .
H8 H 0.348976 1.098719 0.556863 0.027 Uiso 1 1 calc R U . . .
C01X C 0.2189(3) 0.7142(5) 0.7031(3) 0.0217(18) Uani 1 1 d . . . . .
H5 H 0.185366 0.690944 0.704466 0.026 Uiso 1 1 calc R U . . .
C01Y C 0.2112(3) 0.9425(5) 0.6926(3) 0.0232(18) Uani 1 1 d . . . . .
H6 H 0.208226 0.993951 0.687523 0.028 Uiso 1 1 calc R U . . .
C01Z C 0.2425(3) 0.9229(5) 0.3199(3) 0.0225(18) Uani 1 1 d . . . . .
H16 H 0.226918 0.968723 0.306091 0.027 Uiso 1 1 calc R U . . .
C020 C 0.2081(3) 0.4786(5) 0.6786(3) 0.0253(19) Uani 1 1 d . . . . .
C021 C 0.2228(3) 0.7938(5) 0.3388(3) 0.0208(18) Uani 1 1 d . . . . .
C022 C 0.3490(3) 1.1112(5) 0.3734(3) 0.0249(19) Uani 1 1 d . . . . .
C023 C 0.0544(3) 0.5715(5) 0.5208(3) 0.0260(19) Uani 1 1 d . . . . .
C024 C 0.1952(3) 0.5800(5) 0.4325(3) 0.0241(19) Uani 1 1 d . . . . .
C025 C 0.2057(3) 0.8611(5) 0.3136(3) 0.0224(18) Uani 1 1 d . . . . .
C027 C 0.1240(4) 0.4198(5) 0.6955(4) 0.027(2) Uani 1 1 d . . . . .
C028 C 0.2586(4) 0.4446(5) 0.7010(3) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.259605 0.392831 0.703878 0.032 Uiso 1 1 calc R U . . .
C029 C 0.3295(3) 0.9833(5) 0.3556(3) 0.0212(18) Uani 1 1 d . . . . .
C02A C 0.3078(3) 0.4833(5) 0.7195(3) 0.0238(19) Uani 1 1 d . . . . .
H3 H 0.342281 0.458478 0.734033 0.029 Uiso 1 1 calc R U . . .
N02B N 0.4273(4) 1.0308(5) 0.5223(4) 0.046(2) Uani 1 1 d . . . . .
C02C C 0.3107(4) 1.0526(5) 0.3601(3) 0.0243(19) Uani 1 1 d . . . . .
H17 H 0.271861 1.061284 0.354284 0.029 Uiso 1 1 calc R U . . .
C02D C 0.1151(3) 0.4822(5) 0.6056(3) 0.0234(19) Uani 1 1 d . . . . .
C02E C 0.1526(4) 0.4370(5) 0.6522(3) 0.026(2) Uani 1 1 d . . . . .
C02F C 0.0415(4) 0.8434(6) 0.1963(4) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.002252 0.852412 0.176328 0.054 Uiso 1 1 calc R U . . .
H35 H 0.054214 0.798242 0.183361 0.054 Uiso 1 1 calc R U . . .
H36 H 0.064521 0.884440 0.190946 0.054 Uiso 1 1 calc R U . . .
C02G C 0.3062(3) 0.5600(5) 0.7167(3) 0.0241(19) Uani 1 1 d . . . . .
C02H C 0.3593(3) 0.9475(5) 0.7039(4) 0.0259(19) Uani 1 1 d . . . . .
H9 H 0.369856 0.914795 0.733303 0.031 Uiso 1 1 calc R U . . .
C02I C 0.2809(3) 1.1819(5) 0.4092(3) 0.0238(18) Uani 1 1 d . . . . .
C02J C 0.2991(4) 1.2154(5) 0.3210(4) 0.029(2) Uani 1 1 d . . . . .
C02K C 0.2406(3) 0.5424(5) 0.4239(3) 0.0234(19) Uani 1 1 d . . . . .
H18 H 0.254391 0.499818 0.444375 0.028 Uiso 1 1 calc R U . . .
C02L C 0.4008(3) 0.9903(5) 0.6913(3) 0.0223(18) Uani 1 1 d . . . . .
C02M C 0.4611(4) 1.0715(6) 0.5203(4) 0.036(2) Uani 1 1 d . . . . .
C02N C 0.1901(4) 1.2059(5) 0.4223(4) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.154367 1.228691 0.411000 0.035 Uiso 1 1 calc R U . . .
C02O C 0.1393(3) 0.5088(5) 0.5678(3) 0.0238(19) Uani 1 1 d . . . . .
H20 H 0.177383 0.497641 0.571221 0.029 Uiso 1 1 calc R U . . .
C02P C 0.0594(3) 0.5014(5) 0.5991(3) 0.027(2) Uani 1 1 d . . . . .
H21 H 0.041520 0.483732 0.624054 0.032 Uiso 1 1 calc R U . . .
C02Q C 0.3695(4) 1.2425(5) 0.4084(4) 0.028(2) Uani 1 1 d . . . . .
C02R C 0.2052(3) 1.1622(5) 0.4679(3) 0.0253(19) Uani 1 1 d . . . . .
C02S C 0.4052(4) 1.0962(5) 0.3810(3) 0.0255(19) Uani 1 1 d . . . . .
H22 H 0.431369 1.135291 0.388010 0.031 Uiso 1 1 calc R U . . .
C02T C 0.1167(4) 0.9481(5) 0.7088(4) 0.028(2) Uani 1 1 d . . . . .
C02U C 0.0088(3) 0.7719(5) 0.2622(4) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.012757 0.764334 0.300217 0.054 Uiso 1 1 calc R U . . .
H38 H 0.019712 0.727237 0.247159 0.054 Uiso 1 1 calc R U . . .
H39 H -0.030259 0.783688 0.243276 0.054 Uiso 1 1 calc R U . . .
C02V C 0.2286(4) 1.2154(5) 0.3934(4) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.218868 1.245255 0.362377 0.034 Uiso 1 1 calc R U . . .
C02W C 0.0293(3) 0.5453(5) 0.5574(4) 0.030(2) Uani 1 1 d . . . . .
H24 H -0.008520 0.557420 0.554173 0.036 Uiso 1 1 calc R U . . .
C02X C 0.0284(4) 0.9060(6) 0.2769(4) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.036447 0.902738 0.315852 0.056 Uiso 1 1 calc R U . . .
H41 H -0.011966 0.912776 0.260601 0.056 Uiso 1 1 calc R U . . .
H42 H 0.048586 0.947583 0.267939 0.056 Uiso 1 1 calc R U . . .
C02Y C 0.3470(4) 0.8744(5) 0.4911(4) 0.029(2) Uani 1 1 d . . . . .
C02Z C 0.4629(4) 0.9831(6) 0.7255(4) 0.033(2) Uani 1 1 d . . . . .
C030 C 0.1647(4) 0.3636(5) 0.6286(4) 0.029(2) Uani 1 1 d . . . . .
C031 C 0.3287(4) 0.5092(6) 0.5938(4) 0.037(2) Uani 1 1 d . . . . .
C032 C 0.1688(4) 0.9387(6) 0.4640(4) 0.038(2) Uani 1 1 d . . . . .
C033 C 0.4982(4) 1.0454(6) 0.7159(4) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.535470 1.042808 0.741860 0.051 Uiso 1 1 calc R U . . .
H44 H 0.480464 1.091915 0.720038 0.051 Uiso 1 1 calc R U . . .
H45 H 0.501535 1.041860 0.679632 0.051 Uiso 1 1 calc R U . . .
N034 N 0.2840(4) 0.5062(6) 0.5690(4) 0.053(3) Uani 1 1 d . . . . .
N035 N 0.5450(4) 1.2226(6) 0.4212(5) 0.063(3) Uani 1 1 d . . . . .
C036 C 0.5051(4) 1.1207(6) 0.5171(4) 0.041(3) Uani 1 1 d . . . . .
H94 H 0.510754 1.157828 0.545171 0.061 Uiso 1 1 calc R U . . .
H95 H 0.494614 1.144605 0.482030 0.061 Uiso 1 1 calc R U . . .
H96 H 0.539839 1.093093 0.521901 0.061 Uiso 1 1 calc R U . . .
C037 C 0.4577(5) 1.2387(7) 0.6193(5) 0.044(3) Uani 1 1 d . . . . .
N038 N 0.3831(5) 1.1618(6) 0.1909(4) 0.060(3) Uani 1 1 d . . . . .
N039 N 0.4272(5) 1.1952(6) 0.5989(5) 0.071(3) Uani 1 1 d . . . . .
C03A C 0.4856(4) 0.9116(6) 0.7108(5) 0.049(3) Uani 1 1 d . . . . .
H46 H 0.485609 0.913419 0.673430 0.074 Uiso 1 1 calc R U . . .
H47 H 0.461881 0.871083 0.715706 0.074 Uiso 1 1 calc R U . . .
H48 H 0.523889 0.904191 0.733924 0.074 Uiso 1 1 calc R U . . .
C03B C 0.3872(4) 0.5116(6) 0.6289(4) 0.043(3) Uani 1 1 d . . . . .
H79 H 0.392999 0.556332 0.650439 0.065 Uiso 1 1 calc R U . . .
H80 H 0.412894 0.510989 0.606981 0.065 Uiso 1 1 calc R U . . .
H81 H 0.394351 0.468887 0.652637 0.065 Uiso 1 1 calc R U . . .
C03C C 0.1368(4) 1.0089(7) 0.7501(5) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.160604 0.987910 0.783491 0.081 Uiso 1 1 calc R U . . .
H50 H 0.104412 1.032863 0.756696 0.081 Uiso 1 1 calc R U . . .
H51 H 0.158301 1.044829 0.736457 0.081 Uiso 1 1 calc R U . . .
C03D C 0.4662(4) 0.9814(7) 0.7850(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.505057 0.972784 0.806447 0.077 Uiso 1 1 calc R U . . .
H53 H 0.442425 0.941939 0.791440 0.077 Uiso 1 1 calc R U . . .
H54 H 0.453371 1.028258 0.795232 0.077 Uiso 1 1 calc R U . . .
C03E C 0.3218(5) 0.6827(6) 0.5102(5) 0.048(3) Uani 1 1 d . . . . .
H82 H 0.325665 0.691100 0.474448 0.073 Uiso 1 1 calc R U . . .
H83 H 0.312943 0.631113 0.513851 0.073 Uiso 1 1 calc R U . . .
H84 H 0.356952 0.695175 0.537210 0.073 Uiso 1 1 calc R U . . .
C03F C 0.1568(5) 0.8756(7) 0.4293(5) 0.055(3) Uani 1 1 d . . . . .
H85 H 0.178706 0.833746 0.447693 0.082 Uiso 1 1 calc R U . . .
H86 H 0.166840 0.886107 0.396593 0.082 Uiso 1 1 calc R U . . .
H87 H 0.116842 0.864056 0.420238 0.082 Uiso 1 1 calc R U . . .
C03G C 0.4965(4) 1.2946(7) 0.6455(4) 0.051(3) Uani 1 1 d . . . . .
H61 H 0.481785 1.342625 0.631494 0.076 Uiso 1 1 calc R U . . .
H62 H 0.532610 1.286474 0.638860 0.076 Uiso 1 1 calc R U . . .
H63 H 0.501417 1.292945 0.684033 0.076 Uiso 1 1 calc R U . . .
C03H C 0.3518(5) 0.5736(7) 0.3539(6) 0.063(4) Uani 1 1 d . . . . .
H25 H 0.330505 0.588663 0.317714 0.094 Uiso 1 1 calc R U . . .
H26 H 0.385466 0.547186 0.352683 0.094 Uiso 1 1 calc R U . . .
H27 H 0.362530 0.616971 0.376621 0.094 Uiso 1 1 calc R U . . .
C03I C 0.3596(5) 1.2155(7) 0.1852(5) 0.047(3) Uani 1 1 d . . . . .
C03J C 0.3466(5) 0.8920(6) 0.5449(4) 0.045(3) Uani 1 1 d . . . . .
H88 H 0.369401 0.935677 0.557310 0.068 Uiso 1 1 calc R U . . .
H89 H 0.361955 0.850883 0.568698 0.068 Uiso 1 1 calc R U . . .
H90 H 0.308019 0.901370 0.545154 0.068 Uiso 1 1 calc R U . . .
C03K C 0.0983(5) 0.1878(7) 0.6629(5) 0.061(3) Uani 1 1 d . . . . .
H64 H 0.071148 0.147604 0.656671 0.092 Uiso 1 1 calc R U . . .
H65 H 0.126847 0.176858 0.645153 0.092 Uiso 1 1 calc R U . . .
H66 H 0.078950 0.233205 0.648377 0.092 Uiso 1 1 calc R U . . .
C03L C 0.0496(5) 0.2407(7) 0.5004(5) 0.058(3) Uani 1 1 d . . . . .
H67 H 0.033109 0.286351 0.508225 0.087 Uiso 1 1 calc R U . . .
H68 H 0.088723 0.249159 0.501754 0.087 Uiso 1 1 calc R U . . .
H69 H 0.047930 0.203585 0.526896 0.087 Uiso 1 1 calc R U . . .
C03M C 0.0843(4) 0.9813(7) 0.6548(4) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.108744 1.014983 0.642914 0.069 Uiso 1 1 calc R U . . .
H56 H 0.051670 1.007890 0.658543 0.069 Uiso 1 1 calc R U . . .
H57 H 0.071927 0.942127 0.628378 0.069 Uiso 1 1 calc R U . . .
C03N C 0.2771(5) 0.7281(8) 0.5175(5) 0.060(3) Uani 1 1 d . . . . .
N03O N 0.3909(5) 0.3746(8) 0.5455(5) 0.080(4) Uani 1 1 d . . . . .
C03P C 0.5258(5) 1.2537(8) 0.3818(6) 0.055(3) Uani 1 1 d . . . . .
C03Q C 0.5081(5) 0.4061(8) 0.4642(6) 0.058(3) Uani 1 1 d . . . . .
N03R N 0.1447(5) 0.2038(8) 0.7686(5) 0.082(4) Uani 1 1 d . . . . .
C03S C 0.0763(5) 0.9004(6) 0.7273(6) 0.058(4) Uani 1 1 d . . . . .
H58 H 0.060036 0.863684 0.699889 0.088 Uiso 1 1 calc R U . . .
H59 H 0.046442 0.930893 0.733211 0.088 Uiso 1 1 calc R U . . .
H60 H 0.096428 0.875921 0.760711 0.088 Uiso 1 1 calc R U . . .
C03T C 0.2938(5) 0.4603(8) 0.3381(7) 0.084(5) Uani 1 1 d . . . . .
H28 H 0.267231 0.431242 0.350719 0.126 Uiso 1 1 calc R U . . .
H29 H 0.325245 0.429314 0.336438 0.126 Uiso 1 1 calc R U . . .
H30 H 0.274964 0.479645 0.302445 0.126 Uiso 1 1 calc R U . . .
C03U C 0.1186(5) 0.7778(8) 0.5290(5) 0.059(3) Uani 1 1 d . . . . .
N03V N 0.2434(5) 0.7656(9) 0.5239(6) 0.102(5) Uani 1 1 d . . . . .
C03W C 0.5009(5) 1.2970(8) 0.3327(5) 0.065(4) Uani 1 1 d . . . . .
H70 H 0.488960 1.344717 0.342469 0.097 Uiso 1 1 calc R U . . .
H71 H 0.468410 1.270899 0.309761 0.097 Uiso 1 1 calc R U . . .
H72 H 0.528732 1.303970 0.313496 0.097 Uiso 1 1 calc R U . . .
N03X N 0.5059(6) 0.4371(8) 0.4276(6) 0.089(4) Uani 1 1 d . . . . .
C03Y C 0.3541(5) 0.4954(9) 0.4293(5) 0.078(5) Uani 1 1 d . . . . .
H31 H 0.367674 0.536481 0.453772 0.117 Uiso 1 1 calc R U . . .
H32 H 0.386061 0.470226 0.422688 0.117 Uiso 1 1 calc R U . . .
H33 H 0.333515 0.461226 0.445356 0.117 Uiso 1 1 calc R U . . .
C03Z C 0.5087(5) 0.3638(8) 0.5129(5) 0.065(4) Uani 1 1 d . . . . .
H97 H 0.470198 0.353272 0.512609 0.098 Uiso 1 1 calc R U . . .
H98 H 0.527435 0.392492 0.544744 0.098 Uiso 1 1 calc R U . . .
H99 H 0.528965 0.317808 0.513346 0.098 Uiso 1 1 calc R U . . .
C040 C 0.1263(5) 0.1966(8) 0.7234(6) 0.058(3) Uani 1 1 d . . . . .
C041 C 0.3306(7) 1.2835(8) 0.1794(6) 0.086(5) Uani 1 1 d . . . . .
H73 H 0.291917 1.276665 0.157142 0.129 Uiso 1 1 calc R U . . .
H74 H 0.349298 1.319064 0.162359 0.129 Uiso 1 1 calc R U . . .
H75 H 0.330794 1.301693 0.214665 0.129 Uiso 1 1 calc R U . . .
C042 C 0.2898(7) 0.3202(9) 0.5306(7) 0.091(5) Uani 1 1 d . . . . .
H100 H 0.277694 0.295702 0.495804 0.136 Uiso 1 1 calc R U . . .
H101 H 0.263168 0.358978 0.531825 0.136 Uiso 1 1 calc R U . . .
H102 H 0.291423 0.284572 0.558988 0.136 Uiso 1 1 calc R U . . .
N043 N 0.1370(10) 0.3724(8) 0.4655(6) 0.144(9) Uani 1 1 d . . . . .
C044 C 0.3457(7) 0.3522(8) 0.5384(5) 0.067(4) Uani 1 1 d . . . . .
C045 C 0.1396(6) 0.8388(8) 0.5668(5) 0.074(4) Uani 1 1 d . . . . .
H91 H 0.179948 0.844682 0.572616 0.111 Uiso 1 1 calc R U . . .
H92 H 0.132493 0.828089 0.600880 0.111 Uiso 1 1 calc R U . . .
H93 H 0.120309 0.884122 0.551839 0.111 Uiso 1 1 calc R U . . .
C046 C 0.0196(8) 0.2162(9) 0.4492(6) 0.093(6) Uani 1 1 d . . . . .
C048 C 0.1168(7) 0.4182(11) 0.3657(5) 0.105(7) Uani 1 1 d . . . . .
H76 H 0.082667 0.447942 0.356196 0.157 Uiso 1 1 calc R U . . .
H77 H 0.111769 0.376324 0.341365 0.157 Uiso 1 1 calc R U . . .
H78 H 0.148396 0.447830 0.362794 0.157 Uiso 1 1 calc R U . . .
C049 C 0.1283(7) 0.3910(8) 0.4223(8) 0.084(5) Uani 1 1 d . . . . .
N04A N -0.0085(9) 0.1957(10) 0.4086(7) 0.141(7) Uani 1 1 d . . . . .
N44 N 0.1597(4) 1.0324(5) 0.3540(4) 0.045(2) Uani 1 1 d . . . . .
C50A C 0.1255(10) 1.0751(13) 0.3391(8) 0.029(5) Uani 0.5 1 d . . P A 1
C51A C 0.0845(7) 1.1327(12) 0.3174(9) 0.045(6) Uani 0.5 1 d . . P A 1
H103 H 0.103842 1.176404 0.310319 0.067 Uiso 0.5 1 calc R U P A 1
H104 H 0.064414 1.144484 0.343376 0.067 Uiso 0.5 1 calc R U P A 1
H105 H 0.057834 1.115720 0.284102 0.067 Uiso 0.5 1 calc R U P A 1
C50B C 0.1250(11) 1.0539(17) 0.3631(9) 0.046(7) Uani 0.5 1 d . . P A 2
C51B C 0.0770(11) 1.0777(17) 0.3808(12) 0.079(9) Uani 0.5 1 d . . P A 2
H106 H 0.052118 1.036070 0.379918 0.118 Uiso 0.5 1 calc R U P A 2
H107 H 0.056528 1.116228 0.356970 0.118 Uiso 0.5 1 calc R U P A 2
H108 H 0.090588 1.096697 0.417371 0.118 Uiso 0.5 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00R Mo01 O00P 106.0(3) . . ?
O00R Mo01 O27 101.0(3) . . ?
O00P Mo01 O27 96.8(3) . . ?
O00R Mo01 O28 97.7(3) . . ?
O00P Mo01 O28 99.9(3) . . ?
O27 Mo01 O28 150.4(2) . . ?
O00R Mo01 N00U 157.4(3) . . ?
O00P Mo01 N00U 96.3(3) . . ?
O27 Mo01 N00U 79.8(2) . . ?
O28 Mo01 N00U 74.2(2) . . ?
O00R Mo01 N010 82.3(3) . . ?
O00P Mo01 N010 171.4(3) . . ?
O27 Mo01 N010 78.7(2) . . ?
O28 Mo01 N010 81.3(2) . . ?
N00U Mo01 N010 75.7(2) . . ?
O00Q Mo02 O00T 105.5(3) . . ?
O00Q Mo02 O00M 99.9(3) . . ?
O00T Mo02 O00M 100.1(3) . . ?
O00Q Mo02 O00L 96.7(3) . . ?
O00T Mo02 O00L 97.5(3) . . ?
O00M Mo02 O00L 151.6(2) . . ?
O00Q Mo02 N00X 98.6(3) . . ?
O00T Mo02 N00X 155.5(3) . . ?
O00M Mo02 N00X 79.8(2) . . ?
O00L Mo02 N00X 75.0(2) . . ?
O00Q Mo02 O00P 170.4(3) . 4_576 ?
O00T Mo02 O00P 81.9(2) . 4_576 ?
O00M Mo02 O00P 84.6(2) . 4_576 ?
O00L Mo02 O00P 76.0(2) . 4_576 ?
N00X Mo02 O00P 73.6(2) . 4_576 ?
O00S Mo03 O30 105.5(3) . . ?
O00S Mo03 O00J 97.5(3) . . ?
O30 Mo03 O00J 102.2(3) . . ?
O00S Mo03 O00O 100.4(3) . . ?
O30 Mo03 O00O 96.1(3) . . ?
O00J Mo03 O00O 149.9(2) . . ?
O00S Mo03 N00W 93.8(3) . . ?
O30 Mo03 N00W 160.0(3) . . ?
O00J Mo03 N00W 80.2(2) . . ?
O00O Mo03 N00W 74.8(2) . . ?
O00S Mo03 N012 170.7(3) . . ?
O30 Mo03 N012 83.4(3) . . ?
O00J Mo03 N012 77.6(3) . . ?
O00O Mo03 N012 81.0(3) . . ?
N00W Mo03 N012 77.7(3) . . ?
O00V Mo04 O29 106.4(3) . . ?
O00V Mo04 O00K 96.7(3) . . ?
O29 Mo04 O00K 101.8(3) . . ?
O00V Mo04 O00N 101.8(3) . . ?
O29 Mo04 O00N 97.4(3) . . ?
O00K Mo04 O00N 148.3(2) . . ?
O00V Mo04 N00Z 91.0(3) . . ?
O29 Mo04 N00Z 162.2(3) . . ?
O00K Mo04 N00Z 79.3(2) . . ?
O00N Mo04 N00Z 75.0(2) . . ?
O00V Mo04 N01C 168.8(3) . . ?
O29 Mo04 N01C 84.4(3) . . ?
O00K Mo04 N01C 78.1(3) . . ?
O00N Mo04 N01C 78.9(3) . . ?
N00Z Mo04 N01C 78.4(3) . . ?
C021 O27 Mo01 132.5(5) . . ?
C017 O28 Mo01 122.8(5) . . ?
C01I O00J Mo03 130.2(5) . . ?
C01M O00K Mo04 129.3(5) . . ?
C02G O00L Mo02 119.5(5) . . ?
C01P O00M Mo02 141.4(5) . . ?
C023 O00N Mo04 122.1(5) . . ?
C02R O00O Mo03 122.0(5) . . ?
Mo01 O00P Mo02 157.8(3) . 4_575 ?
C01Z N00U C029 121.6(8) . . ?
C01Z N00U Mo01 126.1(6) . . ?
C029 N00U Mo01 111.9(5) . . ?
C01W N00W C01Q 123.6(7) . . ?
C01W N00W Mo03 123.2(6) . . ?
C01Q N00W Mo03 111.9(5) . . ?
C01X N00X C015 122.1(7) . . ?
C01X N00X Mo02 128.2(6) . . ?
C015 N00X Mo02 109.1(5) . . ?
C01O N00Z C01G 121.9(8) . . ?
C01O N00Z Mo04 125.5(6) . . ?
C01G N00Z Mo04 111.6(5) . . ?
C02Y N010 Mo01 170.8(8) . . ?
C032 N012 Mo03 171.0(8) . . ?
C01V C013 C01I 118.7(8) . . ?
C01V C013 C01W 117.8(7) . . ?
C01I C013 C01W 123.3(7) . . ?
C016 C014 C01E 123.9(8) . . ?
C02G C015 C01R 120.5(8) . . ?
C02G C015 N00X 113.7(7) . . ?
C01R C015 N00X 125.7(7) . . ?
C014 C016 C02K 116.5(8) . . ?
C014 C016 C018 122.8(7) . . ?
C02K C016 C018 120.7(8) . . ?
O28 C017 C01H 123.7(7) . . ?
O28 C017 C029 117.6(7) . . ?
C01H C017 C029 118.6(8) . . ?
C03Y C018 C03H 105.7(9) . . ?
C03Y C018 C03T 110.2(11) . . ?
C03H C018 C03T 109.2(10) . . ?
C03Y C018 C016 110.9(8) . . ?
C03H C018 C016 111.1(8) . . ?
C03T C018 C016 109.7(8) . . ?
C01K C019 C01D 118.2(7) . . ?
C01K C019 C01T 119.3(8) . . ?
C01D C019 C01T 122.5(8) . . ?
C01J C01A C01Y 116.7(8) . . ?
C01J C01A C02T 123.6(8) . . ?
C01Y C01A C02T 119.8(8) . . ?
C02Q C01B C02J 108.3(7) . . ?
C02Q C01B C022 113.1(7) . . ?
C02J C01B C022 106.1(7) . . ?
C02Q C01B C02I 107.4(7) . . ?
C02J C01B C02I 112.0(7) . . ?
C022 C01B C02I 110.0(7) . . ?
C03U N01C Mo04 168.5(10) . . ?
C019 C01D C01L 122.1(8) . . ?
C01M C01E C014 118.5(8) . . ?
C01M C01E C01L 121.5(7) . . ?
C014 C01E C01L 119.9(7) . . ?
C01P C01F C01Y 119.0(8) . . ?
C01P C01F C01S 123.0(7) . . ?
C01Y C01F C01S 118.0(8) . . ?
C02O C01G C023 121.1(8) . . ?
C02O C01G N00Z 126.1(8) . . ?
C023 C01G N00Z 112.8(8) . . ?
C017 C01H C02S 119.8(8) . . ?
O00J C01I C01S 118.3(7) . . ?
O00J C01I C013 121.0(8) . . ?
C01S C01I C013 120.5(7) . . ?
C01A C01J C01N 121.8(8) . . ?
C019 C01K C025 121.8(8) . . ?
C021 C01L C01D 118.4(8) . . ?
C021 C01L C01E 121.1(7) . . ?
C01D C01L C01E 120.3(7) . . ?
O00K C01M C01E 118.1(8) . . ?
O00K C01M C024 122.4(7) . . ?
C01E C01M C024 119.3(7) . . ?
C01P C01N C01J 119.5(8) . . ?
C01P C01N C01X 122.1(7) . . ?
C01J C01N C01X 118.3(7) . . ?
N00Z C01O C024 123.2(8) . . ?
O00M C01P C01F 119.8(7) . . ?
O00M C01P C01N 121.0(7) . . ?
C01F C01P C01N 119.2(7) . . ?
C01U C01Q C02R 120.5(8) . . ?
C01U C01Q N00W 126.3(7) . . ?
C02R C01Q N00W 113.1(7) . . ?
C020 C01R C015 119.5(8) . . ?
C01I C01S C02H 119.0(8) . . ?
C01I C01S C01F 121.6(7) . . ?
C02H C01S C01F 119.4(8) . . ?
C02X C01T C02F 110.3(8) . . ?
C02X C01T C019 109.9(7) . . ?
C02F C01T C019 108.2(7) . . ?
C02X C01T C02U 109.5(7) . . ?
C02F C01T C02U 107.7(8) . . ?
C019 C01T C02U 111.2(7) . . ?
C01Q C01U C02I 119.9(8) . . ?
C02L C01V C013 121.9(8) . . ?
N00W C01W C013 125.2(7) . . ?
N00X C01X C01N 125.3(7) . . ?
C01A C01Y C01F 123.3(8) . . ?
N00U C01Z C025 123.4(8) . . ?
C028 C020 C01R 118.8(8) . . ?
C028 C020 C02E 123.9(8) . . ?
C01R C020 C02E 117.3(7) . . ?
O27 C021 C01L 116.8(7) . . ?
O27 C021 C025 122.9(7) . . ?
C01L C021 C025 120.3(7) . . ?
C02S C022 C02C 118.1(8) . . ?
C02S C022 C01B 125.0(8) . . ?
C02C C022 C01B 117.0(7) . . ?
O00N C023 C02W 123.0(8) . . ?
O00N C023 C01G 118.4(8) . . ?
C02W C023 C01G 118.6(8) . . ?
C01M C024 C02K 120.4(8) . . ?
C01M C024 C01O 122.7(8) . . ?
C02K C024 C01O 116.8(8) . . ?
C021 C025 C01K 119.3(8) . . ?
C021 C025 C01Z 122.7(7) . . ?
C01K C025 C01Z 117.4(8) . . ?
F008 C027 F006 107.8(7) . . ?
F008 C027 F007 106.9(7) . . ?
F006 C027 F007 106.1(7) . . ?
F008 C027 C02E 114.1(7) . . ?
F006 C027 C02E 111.3(7) . . ?
F007 C027 C02E 110.3(7) . . ?
C020 C028 C02A 122.1(8) . . ?
C02C C029 C017 122.0(8) . . ?
C02C C029 N00U 125.8(7) . . ?
C017 C029 N00U 112.0(7) . . ?
C028 C02A C02G 119.2(8) . . ?
C029 C02C C022 120.0(8) . . ?
C02O C02D C02P 116.9(8) . . ?
C02O C02D C02E 117.4(7) . . ?
C02P C02D C02E 125.6(8) . . ?
C027 C02E C02D 112.8(7) . . ?
C027 C02E C030 107.7(7) . . ?
C02D C02E C030 107.1(7) . . ?
C027 C02E C020 108.7(7) . . ?
C02D C02E C020 110.2(7) . . ?
C030 C02E C020 110.4(7) . . ?
O00L C02G C015 117.9(8) . . ?
O00L C02G C02A 122.5(8) . . ?
C015 C02G C02A 119.5(8) . . ?
C01S C02H C02L 121.2(8) . . ?
C02V C02I C01U 118.8(8) . . ?
C02V C02I C01B 124.4(8) . . ?
C01U C02I C01B 116.7(7) . . ?
F00A C02J F00E 106.6(7) . . ?
F00A C02J F00I 106.9(7) . . ?
F00E C02J F00I 105.7(7) . . ?
F00A C02J C01B 112.8(7) . . ?
F00E C02J C01B 111.0(7) . . ?
F00I C02J C01B 113.3(7) . . ?
C016 C02K C024 121.3(8) . . ?
C01V C02L C02H 118.5(8) . . ?
C01V C02L C02Z 121.7(7) . . ?
C02H C02L C02Z 119.7(7) . . ?
N02B C02M C036 177.7(11) . . ?
C02R C02N C02V 118.5(8) . . ?
C01G C02O C02D 121.2(8) . . ?
C02W C02P C02D 122.2(8) . . ?
F00G C02Q F00C 106.9(8) . . ?
F00G C02Q F005 107.2(7) . . ?
F00C C02Q F005 106.2(7) . . ?
F00G C02Q C01B 114.0(7) . . ?
F00C C02Q C01B 111.2(7) . . ?
F005 C02Q C01B 111.0(8) . . ?
O00O C02R C01Q 117.9(8) . . ?
O00O C02R C02N 121.7(8) . . ?
C01Q C02R C02N 120.4(8) . . ?
C022 C02S C01H 121.3(8) . . ?
C03S C02T C01A 112.4(8) . . ?
C03S C02T C03C 107.7(9) . . ?
C01A C02T C03C 109.3(7) . . ?
C03S C02T C03M 107.6(9) . . ?
C01A C02T C03M 110.0(8) . . ?
C03C C02T C03M 109.8(9) . . ?
C02I C02V C02N 121.4(8) . . ?
C023 C02W C02P 119.8(8) . . ?
N010 C02Y C03J 178.4(11) . . ?
C033 C02Z C03A 109.2(8) . . ?
C033 C02Z C03D 108.9(9) . . ?
C03A C02Z C03D 109.0(9) . . ?
C033 C02Z C02L 112.0(8) . . ?
C03A C02Z C02L 108.1(8) . . ?
C03D C02Z C02L 109.6(7) . . ?
F00B C030 F009 107.1(7) . . ?
F00B C030 F00H 106.9(7) . . ?
F009 C030 F00H 105.3(7) . . ?
F00B C030 C02E 113.0(7) . . ?
F009 C030 C02E 110.8(7) . . ?
F00H C030 C02E 113.2(7) . . ?
N034 C031 C03B 177.2(12) . . ?
N012 C032 C03F 178.9(11) . . ?
N039 C037 C03G 179.5(14) . . ?
N038 C03I C041 178.6(16) . . ?
N03V C03N C03E 177.5(15) . . ?
N035 C03P C03W 177.1(15) . . ?
N03X C03Q C03Z 177.9(15) . . ?
N01C C03U C045 178.0(14) . . ?
N03R C040 C03K 176.8(13) . . ?
N03O C044 C042 177.0(17) . . ?
N04A C046 C03L 175(2) . . ?
N043 C049 C048 178.2(18) . . ?
N44 C50A C51A 175(2) . . ?
N44 C50B C51B 173(3) . . ?
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 O00R 1.701(6) . ?
Mo01 O00P 1.704(6) . ?
Mo01 O27 1.934(5) . ?
Mo01 O28 1.961(6) . ?
Mo01 N00U 2.269(7) . ?
Mo01 N010 2.409(8) . ?
Mo02 O00Q 1.681(6) . ?
Mo02 O00T 1.703(6) . ?
Mo02 O00M 1.944(6) . ?
Mo02 O00L 1.970(6) . ?
Mo02 N00X 2.259(7) . ?
Mo02 O00P 2.426(6) 4_576 ?
Mo03 O00S 1.686(7) . ?
Mo03 O30 1.707(6) . ?
Mo03 O00J 1.947(6) . ?
Mo03 O00O 1.975(6) . ?
Mo03 N00W 2.262(6) . ?
Mo03 N012 2.438(9) . ?
Mo04 O00V 1.686(7) . ?
Mo04 O29 1.705(7) . ?
Mo04 O00K 1.950(6) . ?
Mo04 O00N 1.976(6) . ?
Mo04 N00Z 2.269(7) . ?
Mo04 N01C 2.402(9) . ?
F005 C02Q 1.345(10) . ?
F006 C027 1.338(10) . ?
F007 C027 1.353(10) . ?
F008 C027 1.334(10) . ?
F009 C030 1.347(10) . ?
F00A C02J 1.335(10) . ?
F00B C030 1.326(10) . ?
F00C C02Q 1.336(10) . ?
O27 C021 1.366(9) . ?
F00E C02J 1.346(10) . ?
O28 C017 1.352(10) . ?
F00G C02Q 1.326(10) . ?
F00H C030 1.350(10) . ?
F00I C02J 1.354(10) . ?
O00J C01I 1.359(9) . ?
O00K C01M 1.355(9) . ?
O00L C02G 1.352(10) . ?
O00M C01P 1.334(10) . ?
O00N C023 1.344(10) . ?
O00O C02R 1.355(10) . ?
N00U C01Z 1.294(10) . ?
N00U C029 1.421(11) . ?
N00W C01W 1.292(10) . ?
N00W C01Q 1.415(11) . ?
N00X C01X 1.294(10) . ?
N00X C015 1.420(11) . ?
N00Z C01O 1.290(11) . ?
N00Z C01G 1.426(11) . ?
N010 C02Y 1.142(11) . ?
N012 C032 1.147(13) . ?
C013 C01V 1.411(11) . ?
C013 C01I 1.414(11) . ?
C013 C01W 1.414(12) . ?
C014 C016 1.380(12) . ?
C014 C01E 1.395(12) . ?
C015 C02G 1.376(11) . ?
C015 C01R 1.403(11) . ?
C016 C02K 1.397(11) . ?
C016 C018 1.539(11) . ?
C017 C01H 1.371(12) . ?
C017 C029 1.402(11) . ?
C018 C03Y 1.519(14) . ?
C018 C03H 1.522(13) . ?
C018 C03T 1.535(14) . ?
C019 C01K 1.375(12) . ?
C019 C01D 1.398(12) . ?
C019 C01T 1.540(11) . ?
C01A C01J 1.381(13) . ?
C01A C01Y 1.395(12) . ?
C01A C02T 1.520(11) . ?
C01B C02Q 1.536(12) . ?
C01B C02J 1.539(12) . ?
C01B C022 1.542(12) . ?
C01B C02I 1.544(11) . ?
N01C C03U 1.097(15) . ?
C01D C01L 1.410(11) . ?
C01E C01M 1.392(11) . ?
C01E C01L 1.481(12) . ?
C01F C01P 1.378(12) . ?
C01F C01Y 1.409(11) . ?
C01F C01S 1.489(11) . ?
C01G C02O 1.368(12) . ?
C01G C023 1.398(11) . ?
C01H C02S 1.417(12) . ?
C01I C01S 1.400(12) . ?
C01J C01N 1.418(11) . ?
C01K C025 1.411(11) . ?
C01L C021 1.400(11) . ?
C01M C024 1.395(12) . ?
C01N C01P 1.416(11) . ?
C01N C01X 1.437(12) . ?
C01O C024 1.448(12) . ?
C01Q C01U 1.377(11) . ?
C01Q C02R 1.390(11) . ?
C01R C020 1.402(12) . ?
C01S C02H 1.408(11) . ?
C01T C02X 1.522(13) . ?
C01T C02F 1.533(12) . ?
C01T C02U 1.548(13) . ?
C01U C02I 1.410(12) . ?
C01V C02L 1.380(12) . ?
C01Z C025 1.436(12) . ?
C020 C028 1.373(12) . ?
C020 C02E 1.555(11) . ?
C021 C025 1.401(12) . ?
C022 C02S 1.386(11) . ?
C022 C02C 1.411(12) . ?
C023 C02W 1.376(12) . ?
C024 C02K 1.398(11) . ?
C027 C02E 1.538(12) . ?
C028 C02A 1.377(12) . ?
C029 C02C 1.369(12) . ?
C02A C02G 1.405(12) . ?
N02B C02M 1.138(13) . ?
C02D C02O 1.391(11) . ?
C02D C02P 1.397(11) . ?
C02D C02E 1.543(12) . ?
C02E C030 1.546(13) . ?
C02H C02L 1.413(12) . ?
C02I C02V 1.391(12) . ?
C02L C02Z 1.552(11) . ?
C02M C036 1.442(14) . ?
C02N C02R 1.395(12) . ?
C02N C02V 1.398(12) . ?
C02P C02W 1.384(13) . ?
C02T C03S 1.515(13) . ?
C02T C03C 1.529(14) . ?
C02T C03M 1.533(13) . ?
C02Y C03J 1.448(13) . ?
C02Z C033 1.506(13) . ?
C02Z C03A 1.519(14) . ?
C02Z C03D 1.536(13) . ?
C031 N034 1.116(12) . ?
C031 C03B 1.482(13) . ?
C032 C03F 1.445(16) . ?
N035 C03P 1.151(15) . ?
C037 N039 1.123(14) . ?
C037 C03G 1.437(16) . ?
N038 C03I 1.133(14) . ?
C03E C03N 1.450(17) . ?
C03I C041 1.424(18) . ?
C03K C040 1.540(19) . ?
C03L C046 1.401(17) . ?
C03N N03V 1.134(17) . ?
N03O C044 1.166(18) . ?
C03P C03W 1.482(18) . ?
C03Q N03X 1.102(16) . ?
C03Q C03Z 1.486(19) . ?
N03R C040 1.144(17) . ?
C03U C045 1.481(19) . ?
C042 C044 1.47(2) . ?
N043 C049 1.14(2) . ?
C046 N04A 1.151(18) . ?
C048 C049 1.51(2) . ?
N44 C50B 1.04(3) . ?
N44 C50A 1.14(2) . ?
C50A C51A 1.46(3) . ?
C50B C51B 1.47(4) . ?
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
O00R Mo01 O00P Mo02 -105.4(8) . . . 4_575 ?
O27 Mo01 O00P Mo02 151.1(8) . . . 4_575 ?
O28 Mo01 O00P Mo02 -4.4(8) . . . 4_575 ?
N00U Mo01 O00P Mo02 70.7(8) . . . 4_575 ?
C01X N00X C015 C02G -155.8(8) . . . . ?
Mo02 N00X C015 C02G 16.4(8) . . . . ?
C01X N00X C015 C01R 27.0(12) . . . . ?
Mo02 N00X C015 C01R -160.8(7) . . . . ?
C01E C014 C016 C02K 1.0(13) . . . . ?
C01E C014 C016 C018 -178.7(8) . . . . ?
Mo01 O28 C017 C01H 170.5(6) . . . . ?
Mo01 O28 C017 C029 -5.9(10) . . . . ?
C014 C016 C018 C03Y 141.6(10) . . . . ?
C02K C016 C018 C03Y -38.0(13) . . . . ?
C014 C016 C018 C03H 24.4(12) . . . . ?
C02K C016 C018 C03H -155.2(9) . . . . ?
C014 C016 C018 C03T -96.5(12) . . . . ?
C02K C016 C018 C03T 83.9(12) . . . . ?
C01K C019 C01D C01L -2.5(12) . . . . ?
C01T C019 C01D C01L 177.5(8) . . . . ?
C016 C014 C01E C01M -2.3(13) . . . . ?
C016 C014 C01E C01L 174.3(8) . . . . ?
C01O N00Z C01G C02O 15.2(13) . . . . ?
Mo04 N00Z C01G C02O -175.8(7) . . . . ?
C01O N00Z C01G C023 -165.2(8) . . . . ?
Mo04 N00Z C01G C023 3.8(9) . . . . ?
O28 C017 C01H C02S -173.8(8) . . . . ?
C029 C017 C01H C02S 2.6(12) . . . . ?
Mo03 O00J C01I C01S 149.9(6) . . . . ?
Mo03 O00J C01I C013 -35.0(11) . . . . ?
C01V C013 C01I O00J -178.8(8) . . . . ?
C01W C013 C01I O00J -4.6(13) . . . . ?
C01V C013 C01I C01S -3.9(13) . . . . ?
C01W C013 C01I C01S 170.3(8) . . . . ?
C01Y C01A C01J C01N 3.2(13) . . . . ?
C02T C01A C01J C01N -177.7(8) . . . . ?
C01D C019 C01K C025 0.4(12) . . . . ?
C01T C019 C01K C025 -179.7(8) . . . . ?
C019 C01D C01L C021 3.1(12) . . . . ?
C019 C01D C01L C01E 179.0(8) . . . . ?
C01M C01E C01L C021 125.5(9) . . . . ?
C014 C01E C01L C021 -51.1(12) . . . . ?
C01M C01E C01L C01D -50.3(12) . . . . ?
C014 C01E C01L C01D 133.1(9) . . . . ?
Mo04 O00K C01M C01E 143.7(6) . . . . ?
Mo04 O00K C01M C024 -40.3(11) . . . . ?
C014 C01E C01M O00K 178.1(7) . . . . ?
C01L C01E C01M O00K 1.5(12) . . . . ?
C014 C01E C01M C024 2.0(12) . . . . ?
C01L C01E C01M C024 -174.6(8) . . . . ?
C01A C01J C01N C01P 2.1(13) . . . . ?
C01A C01J C01N C01X -173.2(8) . . . . ?
C01G N00Z C01O C024 -179.0(8) . . . . ?
Mo04 N00Z C01O C024 13.6(12) . . . . ?
Mo02 O00M C01P C01F -177.9(6) . . . . ?
Mo02 O00M C01P C01N 1.9(14) . . . . ?
C01Y C01F C01P O00M -173.1(7) . . . . ?
C01S C01F C01P O00M 9.5(13) . . . . ?
C01Y C01F C01P C01N 7.2(12) . . . . ?
C01S C01F C01P C01N -170.3(8) . . . . ?
C01J C01N C01P O00M 172.9(8) . . . . ?
C01X C01N C01P O00M -12.1(13) . . . . ?
C01J C01N C01P C01F -7.4(12) . . . . ?
C01X C01N C01P C01F 167.7(8) . . . . ?
C01W N00W C01Q C01U 22.8(14) . . . . ?
Mo03 N00W C01Q C01U -169.4(7) . . . . ?
C01W N00W C01Q C02R -161.2(8) . . . . ?
Mo03 N00W C01Q C02R 6.5(9) . . . . ?
C02G C015 C01R C020 0.7(12) . . . . ?
N00X C015 C01R C020 177.8(8) . . . . ?
O00J C01I C01S C02H 178.1(8) . . . . ?
C013 C01I C01S C02H 3.0(13) . . . . ?
O00J C01I C01S C01F -2.2(12) . . . . ?
C013 C01I C01S C01F -177.3(8) . . . . ?
C01P C01F C01S C01I 129.6(9) . . . . ?
C01Y C01F C01S C01I -47.9(12) . . . . ?
C01P C01F C01S C02H -50.8(12) . . . . ?
C01Y C01F C01S C02H 131.7(9) . . . . ?
C01K C019 C01T C02X -55.2(11) . . . . ?
C01D C019 C01T C02X 124.8(9) . . . . ?
C01K C019 C01T C02F 65.3(10) . . . . ?
C01D C019 C01T C02F -114.8(9) . . . . ?
C01K C019 C01T C02U -176.7(8) . . . . ?
C01D C019 C01T C02U 3.3(11) . . . . ?
C02R C01Q C01U C02I 5.6(13) . . . . ?
N00W C01Q C01U C02I -178.8(8) . . . . ?
C01I C013 C01V C02L 0.9(13) . . . . ?
C01W C013 C01V C02L -173.7(8) . . . . ?
C01Q N00W C01W C013 -177.7(8) . . . . ?
Mo03 N00W C01W C013 15.9(12) . . . . ?
C01V C013 C01W N00W -175.2(8) . . . . ?
C01I C013 C01W N00W 10.6(14) . . . . ?
C015 N00X C01X C01N -179.4(8) . . . . ?
Mo02 N00X C01X C01N 10.0(12) . . . . ?
C01P C01N C01X N00X 5.3(13) . . . . ?
C01J C01N C01X N00X -179.6(8) . . . . ?
C01J C01A C01Y C01F -3.4(13) . . . . ?
C02T C01A C01Y C01F 177.5(8) . . . . ?
C01P C01F C01Y C01A -1.8(13) . . . . ?
C01S C01F C01Y C01A 175.8(8) . . . . ?
C029 N00U C01Z C025 -171.1(7) . . . . ?
Mo01 N00U C01Z C025 15.7(11) . . . . ?
C015 C01R C020 C028 5.0(13) . . . . ?
C015 C01R C020 C02E -175.0(7) . . . . ?
Mo01 O27 C021 C01L 154.7(6) . . . . ?
Mo01 O27 C021 C025 -28.9(11) . . . . ?
C01D C01L C021 O27 175.0(7) . . . . ?
C01E C01L C021 O27 -0.8(11) . . . . ?
C01D C01L C021 C025 -1.4(12) . . . . ?
C01E C01L C021 C025 -177.3(7) . . . . ?
C02Q C01B C022 C02S -16.7(12) . . . . ?
C02J C01B C022 C02S 101.9(9) . . . . ?
C02I C01B C022 C02S -136.8(8) . . . . ?
C02Q C01B C022 C02C 163.2(7) . . . . ?
C02J C01B C022 C02C -78.3(9) . . . . ?
C02I C01B C022 C02C 43.1(10) . . . . ?
Mo04 O00N C023 C02W -178.9(7) . . . . ?
Mo04 O00N C023 C01G 0.8(11) . . . . ?
C02O C01G C023 O00N 176.4(8) . . . . ?
N00Z C01G C023 O00N -3.2(11) . . . . ?
C02O C01G C023 C02W -4.0(13) . . . . ?
N00Z C01G C023 C02W 176.4(8) . . . . ?
O00K C01M C024 C02K -176.3(8) . . . . ?
C01E C01M C024 C02K -0.4(12) . . . . ?
O00K C01M C024 C01O -0.4(13) . . . . ?
C01E C01M C024 C01O 175.5(8) . . . . ?
N00Z C01O C024 C01M 10.3(13) . . . . ?
N00Z C01O C024 C02K -173.6(8) . . . . ?
O27 C021 C025 C01K -176.8(7) . . . . ?
C01L C021 C025 C01K -0.7(12) . . . . ?
O27 C021 C025 C01Z -5.9(12) . . . . ?
C01L C021 C025 C01Z 170.3(8) . . . . ?
C019 C01K C025 C021 1.2(13) . . . . ?
C019 C01K C025 C01Z -170.2(8) . . . . ?
N00U C01Z C025 C021 9.1(13) . . . . ?
N00U C01Z C025 C01K -179.9(8) . . . . ?
C01R C020 C028 C02A -6.2(13) . . . . ?
C02E C020 C028 C02A 173.8(8) . . . . ?
O28 C017 C029 C02C 171.0(8) . . . . ?
C01H C017 C029 C02C -5.6(13) . . . . ?
O28 C017 C029 N00U -4.4(11) . . . . ?
C01H C017 C029 N00U 179.1(7) . . . . ?
C01Z N00U C029 C02C 21.4(12) . . . . ?
Mo01 N00U C029 C02C -164.5(7) . . . . ?
C01Z N00U C029 C017 -163.5(7) . . . . ?
Mo01 N00U C029 C017 10.7(8) . . . . ?
C020 C028 C02A C02G 1.7(13) . . . . ?
C017 C029 C02C C022 4.0(13) . . . . ?
N00U C029 C02C C022 178.7(8) . . . . ?
C02S C022 C02C C029 0.6(12) . . . . ?
C01B C022 C02C C029 -179.2(8) . . . . ?
F008 C027 C02E C02D 66.3(10) . . . . ?
F006 C027 C02E C02D -171.5(7) . . . . ?
F007 C027 C02E C02D -54.0(9) . . . . ?
F008 C027 C02E C030 -51.6(9) . . . . ?
F006 C027 C02E C030 70.6(9) . . . . ?
F007 C027 C02E C030 -171.9(7) . . . . ?
F008 C027 C02E C020 -171.2(7) . . . . ?
F006 C027 C02E C020 -49.0(10) . . . . ?
F007 C027 C02E C020 68.5(9) . . . . ?
C02O C02D C02E C027 172.0(8) . . . . ?
C02P C02D C02E C027 -5.2(12) . . . . ?
C02O C02D C02E C030 -69.8(10) . . . . ?
C02P C02D C02E C030 113.0(9) . . . . ?
C02O C02D C02E C020 50.4(10) . . . . ?
C02P C02D C02E C020 -126.9(9) . . . . ?
C028 C020 C02E C027 88.7(10) . . . . ?
C01R C020 C02E C027 -91.3(9) . . . . ?
C028 C020 C02E C02D -147.3(8) . . . . ?
C01R C020 C02E C02D 32.7(10) . . . . ?
C028 C020 C02E C030 -29.2(11) . . . . ?
C01R C020 C02E C030 150.8(8) . . . . ?
Mo02 O00L C02G C015 -15.9(10) . . . . ?
Mo02 O00L C02G C02A 164.1(6) . . . . ?
C01R C015 C02G O00L 174.6(7) . . . . ?
N00X C015 C02G O00L -2.8(11) . . . . ?
C01R C015 C02G C02A -5.4(12) . . . . ?
N00X C015 C02G C02A 177.3(7) . . . . ?
C028 C02A C02G O00L -175.7(8) . . . . ?
C028 C02A C02G C015 4.2(13) . . . . ?
C01I C01S C02H C02L 0.8(13) . . . . ?
C01F C01S C02H C02L -178.8(8) . . . . ?
C01Q C01U C02I C02V -0.1(13) . . . . ?
C01Q C01U C02I C01B 179.3(8) . . . . ?
C02Q C01B C02I C02V 102.7(10) . . . . ?
C02J C01B C02I C02V -16.1(12) . . . . ?
C022 C01B C02I C02V -133.8(9) . . . . ?
C02Q C01B C02I C01U -76.7(10) . . . . ?
C02J C01B C02I C01U 164.5(8) . . . . ?
C022 C01B C02I C01U 46.8(10) . . . . ?
C02Q C01B C02J F00A -168.8(7) . . . . ?
C022 C01B C02J F00A 69.5(9) . . . . ?
C02I C01B C02J F00A -50.5(10) . . . . ?
C02Q C01B C02J F00E 71.6(9) . . . . ?
C022 C01B C02J F00E -50.1(9) . . . . ?
C02I C01B C02J F00E -170.1(7) . . . . ?
C02Q C01B C02J F00I -47.2(9) . . . . ?
C022 C01B C02J F00I -168.9(7) . . . . ?
C02I C01B C02J F00I 71.1(9) . . . . ?
C014 C016 C02K C024 0.7(12) . . . . ?
C018 C016 C02K C024 -179.6(8) . . . . ?
C01M C024 C02K C016 -1.0(13) . . . . ?
C01O C024 C02K C016 -177.2(8) . . . . ?
C013 C01V C02L C02H 2.9(13) . . . . ?
C013 C01V C02L C02Z 178.9(8) . . . . ?
C01S C02H C02L C01V -3.8(13) . . . . ?
C01S C02H C02L C02Z -179.9(8) . . . . ?
C023 C01G C02O C02D 3.5(13) . . . . ?
N00Z C01G C02O C02D -177.0(8) . . . . ?
C02P C02D C02O C01G -1.2(13) . . . . ?
C02E C02D C02O C01G -178.6(8) . . . . ?
C02O C02D C02P C02W -0.6(13) . . . . ?
C02E C02D C02P C02W 176.6(8) . . . . ?
C02J C01B C02Q F00G -47.6(10) . . . . ?
C022 C01B C02Q F00G 69.6(10) . . . . ?
C02I C01B C02Q F00G -168.8(7) . . . . ?
C02J C01B C02Q F00C 73.2(9) . . . . ?
C022 C01B C02Q F00C -169.6(7) . . . . ?
C02I C01B C02Q F00C -48.0(9) . . . . ?
C02J C01B C02Q F005 -168.8(7) . . . . ?
C022 C01B C02Q F005 -51.6(9) . . . . ?
C02I C01B C02Q F005 70.0(9) . . . . ?
Mo03 O00O C02R C01Q 0.2(11) . . . . ?
Mo03 O00O C02R C02N 179.7(7) . . . . ?
C01U C01Q C02R O00O 171.4(8) . . . . ?
N00W C01Q C02R O00O -4.8(12) . . . . ?
C01U C01Q C02R C02N -8.1(14) . . . . ?
N00W C01Q C02R C02N 175.7(8) . . . . ?
C02V C02N C02R O00O -174.4(8) . . . . ?
C02V C02N C02R C01Q 5.1(13) . . . . ?
C02C C022 C02S C01H -3.6(13) . . . . ?
C01B C022 C02S C01H 176.3(8) . . . . ?
C017 C01H C02S C022 2.0(13) . . . . ?
C01J C01A C02T C03S 8.2(13) . . . . ?
C01Y C01A C02T C03S -172.7(9) . . . . ?
C01J C01A C02T C03C 127.8(10) . . . . ?
C01Y C01A C02T C03C -53.1(11) . . . . ?
C01J C01A C02T C03M -111.6(10) . . . . ?
C01Y C01A C02T C03M 67.4(11) . . . . ?
C01U C02I C02V C02N -2.9(14) . . . . ?
C01B C02I C02V C02N 177.7(8) . . . . ?
C02R C02N C02V C02I 0.4(14) . . . . ?
O00N C023 C02W C02P -178.2(8) . . . . ?
C01G C023 C02W C02P 2.2(13) . . . . ?
C02D C02P C02W C023 0.1(14) . . . . ?
C01V C02L C02Z C033 19.0(12) . . . . ?
C02H C02L C02Z C033 -164.9(8) . . . . ?
C01V C02L C02Z C03A -101.3(10) . . . . ?
C02H C02L C02Z C03A 74.7(10) . . . . ?
C01V C02L C02Z C03D 140.0(10) . . . . ?
C02H C02L C02Z C03D -43.9(12) . . . . ?
C027 C02E C030 F00B -165.4(7) . . . . ?
C02D C02E C030 F00B 73.1(9) . . . . ?
C020 C02E C030 F00B -46.9(10) . . . . ?
C027 C02E C030 F009 74.3(9) . . . . ?
C02D C02E C030 F009 -47.2(9) . . . . ?
C020 C02E C030 F009 -167.2(7) . . . . ?
C027 C02E C030 F00H -43.7(9) . . . . ?
C02D C02E C030 F00H -165.2(7) . . . . ?
C020 C02E C030 F00H 74.8(9) . . . . ?
