#------------------------------------------------------------------------------
#$Date: 2018-08-11 15:05:09 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/04/7000460.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_7000460
loop_
_publ_author_name
'Li, Qiang'
'Wang, Longsheng'
'Yin, Panchao'
'Wei, Yongge'
'Hao, Jian'
'Zhu, Yulin'
'Zhu, Li'
'Yuan, Gu'
_publ_section_title
;
 Convenient syntheses and structural characterizations of
 mono-substituted alkylimido hexamolybdates: [Mo6O18(NR)]2− (R =
 Me, Et, n-Pr, i-Pr, n-Bu, t-Bu, Cy, Hex, Ode)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1172
_journal_page_last               1179
_journal_paper_doi               10.1039/b813924e
_journal_year                    2009
_chemical_formula_sum            'C35 H79 Mo6 N3 O18'
_chemical_formula_weight         1405.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.59(3)
_cell_angle_beta                 102.64(3)
_cell_angle_gamma                91.85(3)
_cell_formula_units_Z            4
_cell_length_a                   12.470(3)
_cell_length_b                   19.020(4)
_cell_length_c                   23.237(5)
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.40
_cell_volume                     5361(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30104
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.748
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         18653
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+18.9364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                13688
_reflns_number_total             18653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B813924e.txt
_cod_data_source_block           compound-4
_cod_original_cell_volume        5361.4(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.69706(6) -0.31511(4) 0.34443(3) 0.06723(19) Uani 1 1 d . . .
Mo2 Mo 0.80412(6) -0.15598(4) 0.37625(3) 0.06808(19) Uani 1 1 d . . .
Mo3 Mo 0.53634(5) -0.18650(4) 0.35121(3) 0.06242(18) Uani 1 1 d . . .
Mo4 Mo 0.83849(6) -0.27212(4) 0.47704(3) 0.0720(2) Uani 1 1 d . . .
Mo5 Mo 0.57012(5) -0.30147(3) 0.45235(3) 0.05816(17) Uani 1 1 d . . .
Mo6 Mo 0.67781(6) -0.14105(4) 0.48614(3) 0.06524(19) Uani 1 1 d . . .
Mo7 Mo 0.59756(7) 0.36410(5) 0.05355(3) 0.0827(2) Uani 1 1 d . . .
Mo8 Mo 0.65540(5) 0.20018(4) 0.06250(3) 0.06661(19) Uani 1 1 d . . .
Mo9 Mo 0.50397(5) 0.18863(4) 0.16108(3) 0.06547(19) Uani 1 1 d . . .
Mo10 Mo 0.44586(5) 0.35529(4) 0.15013(3) 0.06694(19) Uani 1 1 d . . .
Mo11 Mo 0.70348(5) 0.31078(4) 0.18181(3) 0.06524(19) Uani 1 1 d . . .
Mo12 Mo 0.39800(5) 0.24563(5) 0.03130(3) 0.0794(2) Uani 1 1 d . . .
O1 O 0.6871(3) -0.2301(2) 0.41335(19) 0.0531(11) Uani 1 1 d . . .
O2 O 0.8890(5) -0.1018(4) 0.3500(3) 0.097(2) Uani 1 1 d . . .
O3 O 0.4288(5) -0.1550(4) 0.3054(3) 0.0888(18) Uani 1 1 d . . .
O4 O 0.9478(5) -0.3005(4) 0.5236(3) 0.105(2) Uani 1 1 d . . .
O5 O 0.4852(5) -0.3555(3) 0.4790(2) 0.0771(15) Uani 1 1 d . . .
O6 O 0.6719(6) -0.0766(3) 0.5379(3) 0.0943(19) Uani 1 1 d . . .
O7 O 0.4705(4) -0.2543(3) 0.3931(2) 0.0639(13) Uani 1 1 d . . .
O8 O 0.5818(4) -0.2164(3) 0.5017(2) 0.0627(12) Uani 1 1 d . . .
O9 O 0.7131(4) -0.3204(3) 0.4971(2) 0.0660(13) Uani 1 1 d . . .
O10 O 0.6000(4) -0.3593(3) 0.3886(2) 0.0672(13) Uani 1 1 d . . .
O11 O 0.6602(4) -0.1357(3) 0.3328(2) 0.0649(13) Uani 1 1 d . . .
O12 O 0.5573(4) -0.1239(3) 0.4210(2) 0.0689(14) Uani 1 1 d . . .
O13 O 0.5731(4) -0.2645(3) 0.3050(2) 0.0656(13) Uani 1 1 d . . .
O14 O 0.7983(4) -0.1921(3) 0.5226(2) 0.0715(14) Uani 1 1 d . . .
O15 O 0.7716(5) -0.0992(3) 0.4414(2) 0.0722(14) Uani 1 1 d . . .
O16 O 0.9029(4) -0.2027(3) 0.4360(2) 0.0759(15) Uani 1 1 d . . .
O17 O 0.7928(4) -0.2395(3) 0.3272(2) 0.0724(14) Uani 1 1 d . . .
O18 O 0.8193(4) -0.3344(3) 0.4097(2) 0.0757(15) Uani 1 1 d . . .
O19 O 0.5511(3) 0.2792(3) 0.10560(18) 0.0568(12) Uani 1 1 d . . .
O20 O 0.7302(4) 0.1431(3) 0.0306(3) 0.0863(18) Uani 1 1 d . . .
O21 O 0.4697(5) 0.1232(3) 0.2000(3) 0.0922(18) Uani 1 1 d . . .
O22 O 0.3696(5) 0.4094(4) 0.1835(2) 0.0877(18) Uani 1 1 d . . .
O23 O 0.8163(5) 0.3310(4) 0.2356(3) 0.0909(18) Uani 1 1 d . . .
O24 O 0.2856(5) 0.2209(4) -0.0217(3) 0.109(3) Uani 1 1 d . . .
O25 O 0.7156(4) 0.3742(3) 0.1238(3) 0.0814(16) Uani 1 1 d . . .
O26 O 0.6729(5) 0.2848(3) 0.0261(2) 0.0831(17) Uani 1 1 d . . .
O27 O 0.5046(5) 0.4121(3) 0.1002(2) 0.0791(16) Uani 1 1 d . . .
O28 O 0.4618(5) 0.3230(4) 0.0019(2) 0.0893(19) Uani 1 1 d . . .
O29 O 0.5083(4) 0.1885(3) 0.0107(2) 0.0756(16) Uani 1 1 d . . .
O30 O 0.5946(4) 0.1431(3) 0.1149(2) 0.0696(14) Uani 1 1 d . . .
O31 O 0.3421(4) 0.3149(3) 0.0825(2) 0.0745(15) Uani 1 1 d . . .
O32 O 0.7573(4) 0.2392(3) 0.1308(2) 0.0682(14) Uani 1 1 d . . .
O33 O 0.6368(4) 0.2307(3) 0.2094(2) 0.0649(13) Uani 1 1 d . . .
O34 O 0.4311(4) 0.2692(3) 0.1867(2) 0.0651(13) Uani 1 1 d . . .
O35 O 0.3886(4) 0.1817(3) 0.0914(2) 0.0727(15) Uani 1 1 d . . .
O36 O 0.5918(4) 0.3657(3) 0.2037(2) 0.0686(14) Uani 1 1 d . . .
N1 N 0.7037(7) -0.3818(4) 0.2924(3) 0.093(2) Uani 1 1 d U . .
N2 N 0.6303(8) 0.4300(5) 0.0140(4) 0.120(3) Uani 1 1 d U . .
N3 N 0.4456(5) 0.4417(3) 0.3626(2) 0.0610(15) Uani 1 1 d . . .
N4 N 0.9342(7) -0.2245(7) 0.8756(4) 0.1246(18) Uani 1 1 d . . .
N5 N 0.6109(8) -0.0927(5) 0.1610(4) 0.1179(17) Uani 1 1 d . . .
N6 N 0.7685(6) 0.1343(4) 0.5276(4) 0.091(2) Uani 1 1 d . . .
C1 C 0.7069(7) -0.4444(5) 0.2506(4) 0.093 Uani 1 1 d DU . .
H1 H 0.6672 -0.4831 0.2642 0.111 Uiso 1 1 calc R . .
C2 C 0.8190(7) -0.4651(5) 0.2575(4) 0.093 Uani 1 1 d DU . .
H2A H 0.8454 -0.4792 0.2969 0.139 Uiso 1 1 calc R . .
H2B H 0.8643 -0.4261 0.2508 0.139 Uiso 1 1 calc R . .
H2C H 0.8221 -0.5039 0.2295 0.139 Uiso 1 1 calc R . .
C3 C 0.6414(8) -0.4299(5) 0.1932(4) 0.093 Uani 1 1 d DU . .
H3A H 0.5674 -0.4216 0.1964 0.139 Uiso 1 1 calc R . .
H3B H 0.6412 -0.4695 0.1655 0.139 Uiso 1 1 calc R . .
H3C H 0.6724 -0.3888 0.1797 0.139 Uiso 1 1 calc R . .
C4 C 0.6620(10) 0.4895(6) -0.0189(5) 0.134 Uani 1 1 d DU . .
H4 H 0.5931 0.5077 -0.0404 0.161 Uiso 1 1 calc R . .
C5 C 0.7121(10) 0.5447(6) 0.0270(5) 0.134 Uani 1 1 d DU . .
H5A H 0.6643 0.5527 0.0538 0.201 Uiso 1 1 calc R . .
H5B H 0.7230 0.5876 0.0089 0.201 Uiso 1 1 calc R . .
H5C H 0.7817 0.5301 0.0483 0.201 Uiso 1 1 calc R . .
C6 C 0.7198(10) 0.4640(6) -0.0630(5) 0.134 Uani 1 1 d DU . .
H6A H 0.6686 0.4392 -0.0954 0.201 Uiso 1 1 calc R . .
H6B H 0.7748 0.4326 -0.0458 0.201 Uiso 1 1 calc R . .
H6C H 0.7545 0.5031 -0.0772 0.201 Uiso 1 1 calc R . .
C7 C 0.9827(8) 0.0635(7) 0.4427(5) 0.110(4) Uani 1 1 d . . .
H7A H 1.0447 0.0721 0.4761 0.132 Uiso 1 1 calc R . .
H7B H 0.9605 0.0139 0.4406 0.132 Uiso 1 1 calc R . .
C8 C 1.0202(9) 0.0777(7) 0.3885(5) 0.124(4) Uani 1 1 d . . .
H8A H 1.0781 0.0471 0.3842 0.186 Uiso 1 1 calc R . .
H8B H 1.0471 0.1259 0.3910 0.186 Uiso 1 1 calc R . .
H8C H 0.9598 0.0694 0.3549 0.186 Uiso 1 1 calc R . .
C9 C 0.8256(12) 0.2057(7) 0.5385(7) 0.152(5) Uani 1 1 d D . .
H9A H 0.8405 0.2201 0.5016 0.182 Uiso 1 1 calc R . .
H9B H 0.8958 0.2026 0.5660 0.182 Uiso 1 1 calc R . .
C10 C 0.7623(12) 0.2614(8) 0.5627(8) 0.164(6) Uani 1 1 d D . .
H10A H 0.7577 0.2514 0.6026 0.197 Uiso 1 1 calc R . .
H10B H 0.6880 0.2600 0.5387 0.197 Uiso 1 1 calc R . .
C11 C 0.8155(13) 0.3353(7) 0.5639(8) 0.163(7) Uani 1 1 d D . .
H11A H 0.8375 0.3411 0.5269 0.195 Uiso 1 1 calc R . .
H11B H 0.7625 0.3704 0.5682 0.195 Uiso 1 1 calc R . .
C12 C 0.9150(14) 0.3465(10) 0.6146(8) 0.223(10) Uani 1 1 d D . .
H12A H 0.9480 0.3927 0.6144 0.334 Uiso 1 1 calc R . .
H12B H 0.9674 0.3117 0.6103 0.334 Uiso 1 1 calc R . .
H12C H 0.8929 0.3420 0.6513 0.334 Uiso 1 1 calc R . .
C13 C 0.4247(7) 0.4936(4) 0.3139(3) 0.069(2) Uani 1 1 d . . .
H13A H 0.4955 0.5102 0.3079 0.082 Uiso 1 1 calc R . .
H13B H 0.3864 0.4677 0.2776 0.082 Uiso 1 1 calc R . .
C14 C 0.3601(7) 0.5572(4) 0.3235(4) 0.072(2) Uani 1 1 d . . .
H14A H 0.3965 0.5841 0.3598 0.087 Uiso 1 1 calc R . .
H14B H 0.2871 0.5421 0.3273 0.087 Uiso 1 1 calc R . .
C15 C 0.3513(7) 0.6032(5) 0.2715(4) 0.081(2) Uani 1 1 d . . .
H15A H 0.4236 0.6239 0.2720 0.097 Uiso 1 1 calc R . .
H15B H 0.3279 0.5736 0.2350 0.097 Uiso 1 1 calc R . .
C16 C 0.2750(9) 0.6596(6) 0.2716(6) 0.119(4) Uani 1 1 d . . .
H16A H 0.2723 0.6856 0.2373 0.179 Uiso 1 1 calc R . .
H16B H 0.2994 0.6905 0.3066 0.179 Uiso 1 1 calc R . .
H16C H 0.2030 0.6396 0.2710 0.179 Uiso 1 1 calc R . .
C17 C 0.3441(6) 0.4278(5) 0.3868(4) 0.073(2) Uani 1 1 d . . .
H17A H 0.3628 0.3961 0.4183 0.088 Uiso 1 1 calc R . .
H17B H 0.3251 0.4720 0.4044 0.088 Uiso 1 1 calc R . .
C18 C 0.2445(8) 0.3970(6) 0.3435(4) 0.092(3) Uani 1 1 d . . .
H18A H 0.2560 0.3485 0.3316 0.111 Uiso 1 1 calc R . .
H18B H 0.2308 0.4236 0.3085 0.111 Uiso 1 1 calc R . .
C19 C 0.1451(8) 0.3999(8) 0.3732(5) 0.128(5) Uani 1 1 d D . .
H19A H 0.1638 0.3775 0.4102 0.153 Uiso 1 1 calc R . .
H19B H 0.1324 0.4490 0.3825 0.153 Uiso 1 1 calc R . .
C20 C 0.0404(10) 0.3655(10) 0.3369(6) 0.187(8) Uani 1 1 d D . .
H20A H -0.0160 0.3683 0.3591 0.281 Uiso 1 1 calc R . .
H20B H 0.0518 0.3169 0.3272 0.281 Uiso 1 1 calc R . .
H20C H 0.0184 0.3891 0.3012 0.281 Uiso 1 1 calc R . .
C21 C 0.4800(7) 0.3750(4) 0.3354(3) 0.071(2) Uani 1 1 d . . .
H21A H 0.5442 0.3861 0.3199 0.085 Uiso 1 1 calc R . .
H21B H 0.4214 0.3579 0.3023 0.085 Uiso 1 1 calc R . .
C22 C 0.5067(8) 0.3166(4) 0.3762(4) 0.081(2) Uani 1 1 d . . .
H22A H 0.4392 0.2963 0.3838 0.097 Uiso 1 1 calc R . .
H22B H 0.5523 0.3356 0.4136 0.097 Uiso 1 1 calc R . .
C23 C 0.5670(10) 0.2595(5) 0.3493(4) 0.100(3) Uani 1 1 d . . .
H23A H 0.5581 0.2161 0.3680 0.120 Uiso 1 1 calc R . .
H23B H 0.5321 0.2512 0.3077 0.120 Uiso 1 1 calc R . .
C24 C 0.6874(10) 0.2752(6) 0.3547(4) 0.108(4) Uani 1 1 d . . .
H24A H 0.7185 0.2363 0.3368 0.162 Uiso 1 1 calc R . .
H24B H 0.7235 0.2824 0.3957 0.162 Uiso 1 1 calc R . .
H24C H 0.6975 0.3170 0.3350 0.162 Uiso 1 1 calc R . .
C25 C 0.5334(6) 0.4728(4) 0.4148(3) 0.0653(19) Uani 1 1 d . . .
H25A H 0.5314 0.4453 0.4484 0.078 Uiso 1 1 calc R . .
H25B H 0.5141 0.5203 0.4249 0.078 Uiso 1 1 calc R . .
C26 C 0.6513(7) 0.4763(4) 0.4064(4) 0.072(2) Uani 1 1 d . . .
H26A H 0.6698 0.4301 0.3923 0.086 Uiso 1 1 calc R . .
H26B H 0.6575 0.5091 0.3769 0.086 Uiso 1 1 calc R . .
C27 C 0.7299(8) 0.4993(5) 0.4627(5) 0.092(3) Uani 1 1 d . . .
H27A H 0.7205 0.4679 0.4928 0.111 Uiso 1 1 calc R . .
H27B H 0.7134 0.5463 0.4757 0.111 Uiso 1 1 calc R . .
C28 C 0.8498(8) 0.4996(7) 0.4566(6) 0.125(4) Uani 1 1 d . . .
H28A H 0.8977 0.5127 0.4943 0.188 Uiso 1 1 calc R . .
H28B H 0.8608 0.5328 0.4288 0.188 Uiso 1 1 calc R . .
H28C H 0.8662 0.4533 0.4429 0.188 Uiso 1 1 calc R . .
C29 C 0.9876(7) -0.2889(5) 0.8546(4) 0.082(3) Uani 1 1 d . . .
H29A H 1.0068 -0.2797 0.8174 0.099 Uiso 1 1 calc R . .
H29B H 1.0556 -0.2951 0.8830 0.099 Uiso 1 1 calc R . .
C30 C 0.9209(8) -0.3551(6) 0.8461(5) 0.104(3) Uani 1 1 d . . .
H30A H 0.8587 -0.3521 0.8131 0.125 Uiso 1 1 calc R . .
H30B H 0.8925 -0.3613 0.8811 0.125 Uiso 1 1 calc R . .
C31 C 0.9830(10) -0.4176(7) 0.8344(6) 0.118(4) Uani 1 1 d . . .
H31A H 1.0448 -0.4204 0.8677 0.141 Uiso 1 1 calc R . .
H31B H 1.0128 -0.4103 0.7999 0.141 Uiso 1 1 calc R . .
C32 C 0.9186(12) -0.4880(7) 0.8242(7) 0.156(6) Uani 1 1 d . . .
H32A H 0.9650 -0.5245 0.8151 0.234 Uiso 1 1 calc R . .
H32B H 0.8563 -0.4861 0.7917 0.234 Uiso 1 1 calc R . .
H32C H 0.8936 -0.4980 0.8592 0.234 Uiso 1 1 calc R . .
C33 C 1.0135(6) -0.1601(5) 0.8791(4) 0.079(2) Uani 1 1 d . . .
H33A H 1.0811 -0.1681 0.9072 0.095 Uiso 1 1 calc R . .
H33B H 1.0315 -0.1571 0.8407 0.095 Uiso 1 1 calc R . .
C34 C 0.9732(7) -0.0902(5) 0.8965(4) 0.089(3) Uani 1 1 d . . .
H34A H 0.9064 -0.0809 0.8683 0.107 Uiso 1 1 calc R . .
H34B H 0.9554 -0.0922 0.9350 0.107 Uiso 1 1 calc R . .
C35 C 1.0552(8) -0.0323(6) 0.8989(5) 0.103(3) Uani 1 1 d . . .
H35A H 1.0722 -0.0305 0.8603 0.123 Uiso 1 1 calc R . .
H35B H 1.1222 -0.0425 0.9266 0.123 Uiso 1 1 calc R . .
C36 C 1.0195(10) 0.0382(6) 0.9169(5) 0.117(4) Uani 1 1 d . . .
H36A H 1.0762 0.0734 0.9166 0.175 Uiso 1 1 calc R . .
H36B H 1.0061 0.0377 0.9561 0.175 Uiso 1 1 calc R . .
H36C H 0.9532 0.0489 0.8898 0.175 Uiso 1 1 calc R . .
C37 C 0.9085(9) -0.2333(8) 0.9368(5) 0.1246(18) Uani 1 1 d U . .
H37A H 0.8717 -0.1921 0.9479 0.150 Uiso 1 1 calc R . .
H37B H 0.8581 -0.2739 0.9339 0.150 Uiso 1 1 calc R . .
C38 C 1.0088(9) -0.2427(8) 0.9849(5) 0.1246(18) Uani 1 1 d U . .
H38A H 1.0518 -0.2795 0.9718 0.150 Uiso 1 1 calc R . .
H38B H 1.0541 -0.1993 0.9925 0.150 Uiso 1 1 calc R . .
C39 C 0.9787(8) -0.2610(8) 1.0389(4) 0.1246(18) Uani 1 1 d DU . .
H39A H 0.9187 -0.2965 1.0287 0.150 Uiso 1 1 calc R . .
H39B H 0.9507 -0.2195 1.0560 0.150 Uiso 1 1 calc R . .
C40 C 1.0674(8) -0.2882(7) 1.0855(4) 0.1246(18) Uani 1 1 d DU . .
H40A H 1.0440 -0.2875 1.1222 0.187 Uiso 1 1 calc R . .
H40B H 1.1332 -0.2588 1.0903 0.187 Uiso 1 1 calc R . .
H40C H 1.0817 -0.3356 1.0737 0.187 Uiso 1 1 calc R . .
C41 C 0.8257(6) -0.2130(5) 0.8329(4) 0.081(2) Uani 1 1 d . . .
H41A H 0.7919 -0.1729 0.8484 0.097 Uiso 1 1 calc R . .
H41B H 0.7767 -0.2541 0.8310 0.097 Uiso 1 1 calc R . .
C42 C 0.8381(7) -0.1999(6) 0.7706(4) 0.095(3) Uani 1 1 d . . .
H42A H 0.8868 -0.1587 0.7724 0.114 Uiso 1 1 calc R . .
H42B H 0.8719 -0.2400 0.7551 0.114 Uiso 1 1 calc R . .
C43 C 0.7329(9) -0.1891(7) 0.7302(5) 0.111(4) Uani 1 1 d . . .
H43A H 0.6982 -0.1499 0.7462 0.133 Uiso 1 1 calc R . .
H43B H 0.6849 -0.2309 0.7277 0.133 Uiso 1 1 calc R . .
C44 C 0.7451(10) -0.1743(7) 0.6682(5) 0.121(4) Uani 1 1 d . . .
H44A H 0.6737 -0.1697 0.6433 0.181 Uiso 1 1 calc R . .
H44B H 0.7808 -0.2125 0.6523 0.181 Uiso 1 1 calc R . .
H44C H 0.7885 -0.1312 0.6700 0.181 Uiso 1 1 calc R . .
C45 C 0.6442(7) -0.0368(5) 0.2120(3) 0.073(2) Uani 1 1 d . . .
H45A H 0.6709 -0.0601 0.2480 0.087 Uiso 1 1 calc R . .
H45B H 0.5791 -0.0124 0.2167 0.087 Uiso 1 1 calc R . .
C46 C 0.7319(7) 0.0178(5) 0.2056(4) 0.078(2) Uani 1 1 d . . .
H46A H 0.7985 -0.0057 0.2026 0.094 Uiso 1 1 calc R . .
H46B H 0.7067 0.0409 0.1693 0.094 Uiso 1 1 calc R . .
C47 C 0.7578(7) 0.0728(5) 0.2570(4) 0.082(2) Uani 1 1 d . . .
H47A H 0.6914 0.0968 0.2596 0.098 Uiso 1 1 calc R . .
H47B H 0.7819 0.0496 0.2933 0.098 Uiso 1 1 calc R . .
C48 C 0.8453(8) 0.1262(5) 0.2513(4) 0.090(3) Uani 1 1 d . . .
H48A H 0.8592 0.1598 0.2850 0.135 Uiso 1 1 calc R . .
H48B H 0.8211 0.1502 0.2159 0.135 Uiso 1 1 calc R . .
H48C H 0.9116 0.1029 0.2494 0.135 Uiso 1 1 calc R . .
C49 C 0.5530(7) -0.0607(5) 0.1050(3) 0.076(2) Uani 1 1 d . . .
H49A H 0.5996 -0.0219 0.0978 0.092 Uiso 1 1 calc R . .
H49B H 0.5461 -0.0960 0.0722 0.092 Uiso 1 1 calc R . .
C50 C 0.4407(7) -0.0338(6) 0.1047(4) 0.090(3) Uani 1 1 d . . .
H50A H 0.4448 -0.0020 0.1395 0.108 Uiso 1 1 calc R . .
H50B H 0.3904 -0.0732 0.1066 0.108 Uiso 1 1 calc R . .
C51 C 0.3962(7) 0.0046(6) 0.0499(4) 0.095(3) Uani 1 1 d . . .
H51A H 0.4434 0.0462 0.0499 0.113 Uiso 1 1 calc R . .
H51B H 0.3986 -0.0259 0.0152 0.113 Uiso 1 1 calc R . .
C52 C 0.2815(8) 0.0264(7) 0.0459(6) 0.129(4) Uani 1 1 d . . .
H52A H 0.2566 0.0487 0.0097 0.193 Uiso 1 1 calc R . .
H52B H 0.2792 0.0588 0.0789 0.193 Uiso 1 1 calc R . .
H52C H 0.2344 -0.0145 0.0464 0.193 Uiso 1 1 calc R . .
C53 C 0.7124(8) -0.1274(5) 0.1472(4) 0.085(3) Uani 1 1 d . . .
H53A H 0.6880 -0.1635 0.1152 0.102 Uiso 1 1 calc R . .
H53B H 0.7564 -0.0921 0.1332 0.102 Uiso 1 1 calc R . .
C54 C 0.7846(9) -0.1605(6) 0.1980(4) 0.105(3) Uani 1 1 d . . .
H54A H 0.8143 -0.1246 0.2294 0.126 Uiso 1 1 calc R . .
H54B H 0.7415 -0.1950 0.2135 0.126 Uiso 1 1 calc R . .
C55 C 0.8764(12) -0.1955(8) 0.1774(5) 0.144(5) Uani 1 1 d . . .
H55A H 0.9188 -0.1603 0.1621 0.173 Uiso 1 1 calc R . .
H55B H 0.8455 -0.2302 0.1452 0.173 Uiso 1 1 calc R . .
C56 C 0.9548(13) -0.2324(10) 0.2265(7) 0.195(9) Uani 1 1 d . . .
H56A H 1.0164 -0.2488 0.2118 0.292 Uiso 1 1 calc R . .
H56B H 0.9160 -0.2717 0.2379 0.292 Uiso 1 1 calc R . .
H56C H 0.9805 -0.1995 0.2601 0.292 Uiso 1 1 calc R . .
C57 C 0.5357(10) -0.1461(6) 0.1805(4) 0.1179(17) Uani 1 1 d D . .
H57A H 0.5746 -0.1637 0.2173 0.142 Uiso 1 1 calc R . .
H57B H 0.4723 -0.1224 0.1885 0.142 Uiso 1 1 calc R . .
C58 C 0.4963(10) -0.2076(6) 0.1366(4) 0.1179(17) Uani 1 1 d D . .
H58A H 0.5595 -0.2317 0.1288 0.142 Uiso 1 1 calc R . .
H58B H 0.4573 -0.1903 0.0998 0.142 Uiso 1 1 calc R . .
C59 C 0.4216(9) -0.2595(6) 0.1573(5) 0.1179(17) Uani 1 1 d D . .
H59A H 0.4483 -0.2681 0.1986 0.142 Uiso 1 1 calc R . .
H59B H 0.4118 -0.3039 0.1335 0.142 Uiso 1 1 calc R . .
C60 C 0.3164(9) -0.2191(6) 0.1477(4) 0.1179(17) Uani 1 1 d D . .
H60A H 0.2616 -0.2444 0.1626 0.177 Uiso 1 1 calc R . .
H60B H 0.2900 -0.2141 0.1062 0.177 Uiso 1 1 calc R . .
H60C H 0.3313 -0.1732 0.1683 0.177 Uiso 1 1 calc R . .
C61 C 0.7342(10) 0.1039(7) 0.5787(6) 0.121(4) Uani 1 1 d . . .
H61A H 0.6704 0.1285 0.5852 0.145 Uiso 1 1 calc R . .
H61B H 0.7099 0.0551 0.5668 0.145 Uiso 1 1 calc R . .
C62 C 0.8116(11) 0.1048(8) 0.6350(5) 0.126(4) Uani 1 1 d . . .
H62A H 0.8180 0.1523 0.6537 0.152 Uiso 1 1 calc R . .
H62B H 0.8832 0.0938 0.6278 0.152 Uiso 1 1 calc R . .
C63 C 0.7832(13) 0.0555(9) 0.6767(7) 0.155(6) Uani 1 1 d . . .
H63A H 0.7768 0.0083 0.6574 0.186 Uiso 1 1 calc R . .
H63B H 0.7109 0.0664 0.6828 0.186 Uiso 1 1 calc R . .
C64 C 0.8596(18) 0.0532(11) 0.7373(7) 0.217(9) Uani 1 1 d . . .
H64A H 0.8316 0.0183 0.7589 0.326 Uiso 1 1 calc R . .
H64B H 0.8638 0.0986 0.7585 0.326 Uiso 1 1 calc R . .
H64C H 0.9317 0.0414 0.7326 0.326 Uiso 1 1 calc R . .
C65 C 0.6664(9) 0.1331(6) 0.4781(6) 0.119(4) Uani 1 1 d . . .
H65A H 0.6122 0.1605 0.4925 0.143 Uiso 1 1 calc R . .
H65B H 0.6856 0.1575 0.4461 0.143 Uiso 1 1 calc R . .
C66 C 0.6144(10) 0.0664(8) 0.4537(7) 0.145(5) Uani 1 1 d . . .
H66A H 0.6710 0.0366 0.4445 0.174 Uiso 1 1 calc R . .
H66B H 0.5857 0.0450 0.4843 0.174 Uiso 1 1 calc R . .
C67 C 0.5298(12) 0.0646(10) 0.4035(7) 0.183(8) Uani 1 1 d D . .
H67A H 0.5014 0.1115 0.4021 0.220 Uiso 1 1 calc R . .
H67B H 0.4718 0.0334 0.4107 0.220 Uiso 1 1 calc R . .
C68 C 0.5432(18) 0.0440(11) 0.3435(7) 0.226(11) Uani 1 1 d D . .
H68A H 0.4881 0.0652 0.3151 0.339 Uiso 1 1 calc R . .
H68B H 0.5352 -0.0064 0.3367 0.339 Uiso 1 1 calc R . .
H68C H 0.6149 0.0598 0.3395 0.339 Uiso 1 1 calc R . .
C69 C 0.8554(8) 0.0899(6) 0.5092(5) 0.103(3) Uani 1 1 d . . .
H69A H 0.9205 0.0942 0.5411 0.123 Uiso 1 1 calc R . .
H69B H 0.8288 0.0410 0.5049 0.123 Uiso 1 1 calc R . .
C70 C 0.8889(9) 0.1062(7) 0.4546(5) 0.114(4) Uani 1 1 d . . .
H70A H 0.9106 0.1559 0.4571 0.137 Uiso 1 1 calc R . .
H70B H 0.8262 0.0974 0.4216 0.137 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Mo1 O13 102.2(3) . . ?
N1 Mo1 O10 101.0(3) . . ?
O13 Mo1 O10 88.3(2) . . ?
N1 Mo1 O17 103.8(3) . . ?
O13 Mo1 O17 87.7(2) . . ?
O10 Mo1 O17 155.2(2) . . ?
N1 Mo1 O18 102.2(3) . . ?
O13 Mo1 O18 155.6(2) . . ?
O10 Mo1 O18 86.9(2) . . ?
O17 Mo1 O18 86.7(2) . . ?
N1 Mo1 O1 178.7(3) . . ?
O13 Mo1 O1 78.26(18) . . ?
O10 Mo1 O1 77.72(18) . . ?
O17 Mo1 O1 77.47(19) . . ?
O18 Mo1 O1 77.39(19) . . ?
O2 Mo2 O17 104.1(3) . . ?
O2 Mo2 O11 103.7(3) . . ?
O17 Mo2 O11 87.6(2) . . ?
O2 Mo2 O16 103.4(3) . . ?
O17 Mo2 O16 87.8(3) . . ?
O11 Mo2 O16 152.9(2) . . ?
O2 Mo2 O15 102.9(3) . . ?
O17 Mo2 O15 153.0(2) . . ?
O11 Mo2 O15 86.6(2) . . ?
O16 Mo2 O15 85.5(2) . . ?
O2 Mo2 O1 179.5(3) . . ?
O17 Mo2 O1 76.40(19) . . ?
O11 Mo2 O1 76.45(18) . . ?
O16 Mo2 O1 76.50(18) . . ?
O15 Mo2 O1 76.57(19) . . ?
O3 Mo3 O13 102.7(3) . . ?
O3 Mo3 O12 103.8(3) . . ?
O13 Mo3 O12 153.5(2) . . ?
O3 Mo3 O7 103.9(3) . . ?
O13 Mo3 O7 87.1(2) . . ?
O12 Mo3 O7 87.4(2) . . ?
O3 Mo3 O11 102.6(3) . . ?
O13 Mo3 O11 86.5(2) . . ?
O12 Mo3 O11 86.9(2) . . ?
O7 Mo3 O11 153.4(2) . . ?
O3 Mo3 O1 178.9(2) . . ?
O13 Mo3 O1 76.65(19) . . ?
O12 Mo3 O1 76.88(19) . . ?
O7 Mo3 O1 76.90(18) . . ?
O11 Mo3 O1 76.52(18) . . ?
O4 Mo4 O18 104.5(3) . . ?
O4 Mo4 O16 102.9(3) . . ?
O18 Mo4 O16 89.0(2) . . ?
O4 Mo4 O14 102.4(3) . . ?
O18 Mo4 O14 153.1(2) . . ?
O16 Mo4 O14 85.5(2) . . ?
O4 Mo4 O9 104.4(3) . . ?
O18 Mo4 O9 88.5(2) . . ?
O16 Mo4 O9 152.3(2) . . ?
O14 Mo4 O9 84.3(2) . . ?
O4 Mo4 O1 178.7(3) . . ?
O18 Mo4 O1 76.7(2) . . ?
O16 Mo4 O1 76.52(19) . . ?
O14 Mo4 O1 76.37(19) . . ?
O9 Mo4 O1 76.07(18) . . ?
O5 Mo5 O10 101.7(3) . . ?
O5 Mo5 O8 104.2(2) . . ?
O10 Mo5 O8 154.1(2) . . ?
O5 Mo5 O9 103.4(2) . . ?
O10 Mo5 O9 88.1(2) . . ?
O8 Mo5 O9 86.5(2) . . ?
O5 Mo5 O7 103.2(2) . . ?
O10 Mo5 O7 86.4(2) . . ?
O8 Mo5 O7 87.2(2) . . ?
O9 Mo5 O7 153.4(2) . . ?
O5 Mo5 O1 178.1(2) . . ?
O10 Mo5 O1 76.40(19) . . ?
O8 Mo5 O1 77.70(18) . . ?
O9 Mo5 O1 76.74(18) . . ?
O7 Mo5 O1 76.72(18) . . ?
O6 Mo6 O14 103.1(3) . . ?
O6 Mo6 O15 102.8(3) . . ?
O14 Mo6 O15 88.1(2) . . ?
O6 Mo6 O12 104.0(3) . . ?
O14 Mo6 O12 152.9(2) . . ?
O15 Mo6 O12 86.2(2) . . ?
O6 Mo6 O8 104.0(3) . . ?
O14 Mo6 O8 87.9(2) . . ?
O15 Mo6 O8 153.1(2) . . ?
O12 Mo6 O8 85.3(2) . . ?
O6 Mo6 O1 179.4(3) . . ?
O14 Mo6 O1 77.00(19) . . ?
O15 Mo6 O1 76.58(19) . . ?
O12 Mo6 O1 75.92(18) . . ?
O8 Mo6 O1 76.64(17) . . ?
N2 Mo7 O25 102.1(4) . . ?
N2 Mo7 O26 102.8(3) . . ?
O25 Mo7 O26 87.7(3) . . ?
N2 Mo7 O28 101.7(4) . . ?
O25 Mo7 O28 156.2(2) . . ?
O26 Mo7 O28 87.6(3) . . ?
N2 Mo7 O27 101.4(3) . . ?
O25 Mo7 O27 87.6(2) . . ?
O26 Mo7 O27 155.9(2) . . ?
O28 Mo7 O27 87.2(2) . . ?
N2 Mo7 O19 178.6(3) . . ?
O25 Mo7 O19 78.5(2) . . ?
O26 Mo7 O19 78.5(2) . . ?
O28 Mo7 O19 77.7(2) . . ?
O27 Mo7 O19 77.4(2) . . ?
O20 Mo8 O26 103.3(3) . . ?
O20 Mo8 O32 103.5(2) . . ?
O26 Mo8 O32 88.4(3) . . ?
O20 Mo8 O30 103.4(3) . . ?
O26 Mo8 O30 153.3(2) . . ?
O32 Mo8 O30 86.9(2) . . ?
O20 Mo8 O29 103.6(2) . . ?
O26 Mo8 O29 87.1(3) . . ?
O32 Mo8 O29 152.8(2) . . ?
O30 Mo8 O29 85.1(2) . . ?
O20 Mo8 O19 179.5(2) . . ?
O26 Mo8 O19 76.45(19) . . ?
O32 Mo8 O19 76.96(18) . . ?
O30 Mo8 O19 76.85(19) . . ?
O29 Mo8 O19 75.91(18) . . ?
O21 Mo9 O33 104.3(3) . . ?
O21 Mo9 O35 103.1(3) . . ?
O33 Mo9 O35 152.6(2) . . ?
O21 Mo9 O30 102.6(3) . . ?
O33 Mo9 O30 86.6(2) . . ?
O35 Mo9 O30 87.6(2) . . ?
O21 Mo9 O34 104.3(3) . . ?
O33 Mo9 O34 86.9(2) . . ?
O35 Mo9 O34 86.4(2) . . ?
O30 Mo9 O34 153.2(2) . . ?
O21 Mo9 O19 179.3(3) . . ?
O33 Mo9 O19 76.25(18) . . ?
O35 Mo9 O19 76.3(2) . . ?
O30 Mo9 O19 77.0(2) . . ?
O34 Mo9 O19 76.17(18) . . ?
O22 Mo10 O27 105.0(3) . . ?
O22 Mo10 O31 103.1(3) . . ?
O27 Mo10 O31 88.7(3) . . ?
O22 Mo10 O34 101.8(3) . . ?
O27 Mo10 O34 153.1(2) . . ?
O31 Mo10 O34 87.7(2) . . ?
O22 Mo10 O36 103.2(3) . . ?
O27 Mo10 O36 86.5(2) . . ?
O31 Mo10 O36 153.7(2) . . ?
O34 Mo10 O36 85.0(2) . . ?
O22 Mo10 O19 178.9(3) . . ?
O27 Mo10 O19 76.1(2) . . ?
O31 Mo10 O19 77.26(18) . . ?
O34 Mo10 O19 77.10(18) . . ?
O36 Mo10 O19 76.44(19) . . ?
O23 Mo11 O25 103.7(3) . . ?
O23 Mo11 O36 104.8(3) . . ?
O25 Mo11 O36 89.5(2) . . ?
O23 Mo11 O33 103.2(3) . . ?
O25 Mo11 O33 152.7(2) . . ?
O36 Mo11 O33 87.7(2) . . ?
O23 Mo11 O32 102.1(3) . . ?
O25 Mo11 O32 86.2(2) . . ?
O36 Mo11 O32 153.1(2) . . ?
O33 Mo11 O32 84.2(2) . . ?
O23 Mo11 O19 177.7(3) . . ?
O25 Mo11 O19 76.4(2) . . ?
O36 Mo11 O19 77.48(18) . . ?
O33 Mo11 O19 76.47(18) . . ?
O32 Mo11 O19 75.64(18) . . ?
O24 Mo12 O28 104.5(3) . . ?
O24 Mo12 O29 103.2(3) . . ?
O28 Mo12 O29 88.9(3) . . ?
O24 Mo12 O35 102.3(3) . . ?
O28 Mo12 O35 153.1(2) . . ?
O29 Mo12 O35 87.4(2) . . ?
O24 Mo12 O31 103.0(3) . . ?
O28 Mo12 O31 86.8(3) . . ?
O29 Mo12 O31 153.7(2) . . ?
O35 Mo12 O31 84.9(2) . . ?
O24 Mo12 O19 178.9(3) . . ?
O28 Mo12 O19 76.4(2) . . ?
O29 Mo12 O19 77.42(19) . . ?
O35 Mo12 O19 76.76(18) . . ?
O31 Mo12 O19 76.37(18) . . ?
Mo1 O1 Mo3 90.51(16) . . ?
Mo1 O1 Mo5 90.97(17) . . ?
Mo3 O1 Mo5 89.94(15) . . ?
Mo1 O1 Mo4 90.54(16) . . ?
Mo3 O1 Mo4 178.9(2) . . ?
Mo5 O1 Mo4 90.13(15) . . ?
Mo1 O1 Mo2 90.63(15) . . ?
Mo3 O1 Mo2 90.06(15) . . ?
Mo5 O1 Mo2 178.4(2) . . ?
Mo4 O1 Mo2 89.84(15) . . ?
Mo1 O1 Mo6 179.6(2) . . ?
Mo3 O1 Mo6 89.91(15) . . ?
Mo5 O1 Mo6 89.08(14) . . ?
Mo4 O1 Mo6 89.04(15) . . ?
Mo2 O1 Mo6 89.31(16) . . ?
Mo3 O7 Mo5 116.4(2) . . ?
Mo5 O8 Mo6 116.5(2) . . ?
Mo5 O9 Mo4 117.0(2) . . ?
Mo5 O10 Mo1 114.9(2) . . ?
Mo2 O11 Mo3 117.0(2) . . ?
Mo3 O12 Mo6 117.3(2) . . ?
Mo3 O13 Mo1 114.6(2) . . ?
Mo6 O14 Mo4 117.6(2) . . ?
Mo6 O15 Mo2 117.5(3) . . ?
Mo2 O16 Mo4 117.1(2) . . ?
Mo2 O17 Mo1 115.5(2) . . ?
Mo4 O18 Mo1 115.3(3) . . ?
Mo7 O19 Mo12 91.10(16) . . ?
Mo7 O19 Mo10 91.22(18) . . ?
Mo12 O19 Mo10 90.10(15) . . ?
Mo7 O19 Mo11 90.42(17) . . ?
Mo12 O19 Mo11 178.5(2) . . ?
Mo10 O19 Mo11 89.77(16) . . ?
Mo7 O19 Mo8 90.48(15) . . ?
Mo12 O19 Mo8 89.87(16) . . ?
Mo10 O19 Mo8 178.3(2) . . ?
Mo11 O19 Mo8 90.21(15) . . ?
Mo7 O19 Mo9 179.3(2) . . ?
Mo12 O19 Mo9 89.36(16) . . ?
Mo10 O19 Mo9 89.32(14) . . ?
Mo11 O19 Mo9 89.12(15) . . ?
Mo8 O19 Mo9 88.98(17) . . ?
Mo11 O25 Mo7 114.7(3) . . ?
Mo8 O26 Mo7 114.6(2) . . ?
Mo10 O27 Mo7 115.3(3) . . ?
Mo12 O28 Mo7 114.8(3) . . ?
Mo12 O29 Mo8 116.8(3) . . ?
Mo9 O30 Mo8 117.2(3) . . ?
Mo10 O31 Mo12 116.3(2) . . ?
Mo8 O32 Mo11 117.2(2) . . ?
Mo9 O33 Mo11 118.1(2) . . ?
Mo10 O34 Mo9 117.4(2) . . ?
Mo9 O35 Mo12 117.5(3) . . ?
Mo11 O36 Mo10 116.3(2) . . ?
C1 N1 Mo1 175.0(7) . . ?
C4 N2 Mo7 177.8(10) . . ?
C21 N3 C17 110.8(6) . . ?
C21 N3 C25 112.0(6) . . ?
C17 N3 C25 105.8(5) . . ?
C21 N3 C13 106.5(5) . . ?
C17 N3 C13 111.8(6) . . ?
C25 N3 C13 110.0(6) . . ?
C29 N4 C41 110.6(8) . . ?
C29 N4 C33 108.3(7) . . ?
C41 N4 C33 109.7(9) . . ?
C29 N4 C37 111.4(10) . . ?
C41 N4 C37 107.2(7) . . ?
C33 N4 C37 109.7(9) . . ?
C57 N5 C49 111.2(9) . . ?
C57 N5 C45 106.1(7) . . ?
C49 N5 C45 111.1(8) . . ?
C57 N5 C53 111.0(9) . . ?
C49 N5 C53 106.8(7) . . ?
C45 N5 C53 110.6(8) . . ?
C61 N6 C9 117.0(10) . . ?
C61 N6 C69 109.5(8) . . ?
C9 N6 C69 101.6(8) . . ?
C61 N6 C65 106.7(9) . . ?
C9 N6 C65 111.3(10) . . ?
C69 N6 C65 110.7(9) . . ?
C2 C1 C3 121.2(8) . . ?
C2 C1 N1 109.1(8) . . ?
C3 C1 N1 107.6(7) . . ?
C2 C1 H1 106.0 . . ?
C3 C1 H1 106.0 . . ?
N1 C1 H1 106.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 121.0(11) . . ?
C6 C4 N2 110.5(9) . . ?
C5 C4 N2 105.2(9) . . ?
C6 C4 H4 106.4 . . ?
C5 C4 H4 106.4 . . ?
N2 C4 H4 106.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C70 115.8(10) . . ?
C8 C7 H7A 108.3 . . ?
C70 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C70 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 C10 114.3(11) . . ?
N6 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N6 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.1(11) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.5(14) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 117.7(6) . . ?
C14 C13 H13A 107.9 . . ?
N3 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
N3 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 109.8(7) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 113.9(8) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 116.3(7) . . ?
C18 C17 H17A 108.2 . . ?
N3 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
N3 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 108.5(8) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 C18 115.0(11) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 115.5(6) . . ?
N3 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
N3 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 110.9(7) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 115.4(9) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 116.8(6) . . ?
N3 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N3 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 111.1(7) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.4(9) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 115.8(8) . . ?
C30 C29 H29A 108.3 . . ?
N4 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N4 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 113.2(8) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 116.1(10) . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 116.5(7) . . ?
C34 C33 H33A 108.2 . . ?
N4 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N4 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 112.2(8) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 114.2(9) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N4 113.8(8) . . ?
C38 C37 H37A 108.8 . . ?
N4 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
N4 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 111.4(9) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 116.9(9) . . ?
C38 C39 H39A 108.1 . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
C40 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 113.7(7) . . ?
N4 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N4 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 112.9(8) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 113.1(9) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 C46 115.4(6) . . ?
N5 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
N5 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 112.2(7) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.5(7) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N5 116.3(7) . . ?
C50 C49 H49A 108.2 . . ?
N5 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
N5 C49 H49B 108.2 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 111.9(7) . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 113.0(9) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N5 115.6(7) . . ?
C54 C53 H53A 108.4 . . ?
N5 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
N5 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
C55 C54 C53 109.7(8) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 113.7(10) . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N5 114.5(8) . . ?
C58 C57 H57A 108.6 . . ?
N5 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
N5 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 113.1(8) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 C60 99.9(9) . . ?
C58 C59 H59A 111.8 . . ?
C60 C59 H59A 111.8 . . ?
C58 C59 H59B 111.8 . . ?
C60 C59 H59B 111.8 . . ?
H59A C59 H59B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 119.7(11) . . ?
C62 C61 H61A 107.4 . . ?
N6 C61 H61A 107.4 . . ?
C62 C61 H61B 107.4 . . ?
N6 C61 H61B 107.4 . . ?
H61A C61 H61B 106.9 . . ?
C61 C62 C63 115.2(13) . . ?
C61 C62 H62A 108.5 . . ?
C63 C62 H62A 108.5 . . ?
C61 C62 H62B 108.5 . . ?
C63 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 C64 118.9(16) . . ?
C62 C63 H63A 107.6 . . ?
C64 C63 H63A 107.6 . . ?
C62 C63 H63B 107.6 . . ?
C64 C63 H63B 107.6 . . ?
H63A C63 H63B 107.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N6 118.7(10) . . ?
C66 C65 H65A 107.6 . . ?
N6 C65 H65A 107.6 . . ?
C66 C65 H65B 107.6 . . ?
N6 C65 H65B 107.6 . . ?
H65A C65 H65B 107.1 . . ?
C67 C66 C65 118.7(15) . . ?
C67 C66 H66A 107.6 . . ?
C65 C66 H66A 107.6 . . ?
C67 C66 H66B 107.6 . . ?
C65 C66 H66B 107.6 . . ?
H66A C66 H66B 107.1 . . ?
C66 C67 C68 123.9(15) . . ?
C66 C67 H67A 106.4 . . ?
C68 C67 H67A 106.4 . . ?
C66 C67 H67B 106.4 . . ?
C68 C67 H67B 106.4 . . ?
H67A C67 H67B 106.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N6 117.3(9) . . ?
C70 C69 H69A 108.0 . . ?
N6 C69 H69A 108.0 . . ?
C70 C69 H69B 108.0 . . ?
N6 C69 H69B 108.0 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 C7 113.4(10) . . ?
C69 C70 H70A 108.9 . . ?
C7 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C7 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
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
Mo1 N1 1.713(7) . ?
Mo1 O13 1.934(5) . ?
Mo1 O10 1.952(5) . ?
Mo1 O17 1.955(5) . ?
Mo1 O18 1.963(6) . ?
Mo1 O1 2.230(5) . ?
Mo2 O2 1.687(6) . ?
Mo2 O17 1.879(5) . ?
Mo2 O11 1.921(5) . ?
Mo2 O16 1.927(6) . ?
Mo2 O15 1.928(5) . ?
Mo2 O1 2.330(4) . ?
Mo3 O3 1.673(5) . ?
Mo3 O13 1.905(5) . ?
Mo3 O12 1.917(5) . ?
Mo3 O7 1.928(5) . ?
Mo3 O11 1.935(5) . ?
Mo3 O1 2.317(4) . ?
Mo4 O4 1.673(6) . ?
Mo4 O18 1.869(6) . ?
Mo4 O16 1.929(5) . ?
Mo4 O14 1.940(5) . ?
Mo4 O9 1.945(5) . ?
Mo4 O1 2.328(4) . ?
Mo5 O5 1.690(5) . ?
Mo5 O10 1.900(5) . ?
Mo5 O8 1.907(5) . ?
Mo5 O9 1.915(5) . ?
Mo5 O7 1.930(5) . ?
Mo5 O1 2.323(4) . ?
Mo6 O6 1.678(6) . ?
Mo6 O14 1.887(6) . ?
Mo6 O15 1.912(5) . ?
Mo6 O12 1.937(5) . ?
Mo6 O8 1.940(5) . ?
Mo6 O1 2.341(5) . ?
Mo7 N2 1.691(8) . ?
Mo7 O25 1.939(6) . ?
Mo7 O26 1.949(6) . ?
Mo7 O28 1.955(6) . ?
Mo7 O27 1.961(5) . ?
Mo7 O19 2.212(5) . ?
Mo8 O20 1.693(5) . ?
Mo8 O26 1.893(6) . ?
Mo8 O32 1.895(5) . ?
Mo8 O30 1.937(5) . ?
Mo8 O29 1.959(5) . ?
Mo8 O19 2.337(4) . ?
Mo9 O21 1.681(6) . ?
Mo9 O33 1.906(5) . ?
Mo9 O35 1.910(5) . ?
Mo9 O30 1.912(5) . ?
Mo9 O34 1.934(5) . ?
Mo9 O19 2.350(5) . ?
Mo10 O22 1.688(5) . ?
Mo10 O27 1.879(5) . ?
Mo10 O31 1.906(5) . ?
Mo10 O34 1.914(5) . ?
Mo10 O36 1.964(5) . ?
Mo10 O19 2.327(4) . ?
Mo11 O23 1.681(5) . ?
Mo11 O25 1.892(5) . ?
Mo11 O36 1.904(5) . ?
Mo11 O33 1.922(5) . ?
Mo11 O32 1.979(5) . ?
Mo11 O19 2.330(4) . ?
Mo12 O24 1.683(6) . ?
Mo12 O28 1.885(7) . ?
Mo12 O29 1.902(5) . ?
Mo12 O35 1.929(6) . ?
Mo12 O31 1.965(5) . ?
Mo12 O19 2.318(4) . ?
N1 C1 1.497(10) . ?
N2 C4 1.493(13) . ?
N3 C21 1.499(9) . ?
N3 C17 1.515(9) . ?
N3 C25 1.519(9) . ?
N3 C13 1.533(9) . ?
N4 C29 1.517(13) . ?
N4 C41 1.524(11) . ?
N4 C33 1.536(13) . ?
N4 C37 1.543(13) . ?
N5 C57 1.516(13) . ?
N5 C49 1.517(12) . ?
N5 C45 1.520(11) . ?
N5 C53 1.531(13) . ?
N6 C61 1.489(14) . ?
N6 C9 1.495(15) . ?
N6 C69 1.513(12) . ?
N6 C65 1.516(13) . ?
C1 C2 1.443(10) . ?
C1 C3 1.452(10) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C6 1.448(10) . ?
C4 C5 1.469(13) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.474(14) . ?
C7 C70 1.510(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.495(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.532(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.511(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.506(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.524(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.456(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.494(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.546(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.496(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.505(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.520(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.499(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.525(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.484(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.533(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.465(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.482(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.517(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.499(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.468(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.491(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.507(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.446(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.498(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.525(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.465(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.523(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.522(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.510(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.500(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.505(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.516(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.488(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.504(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.494(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.551(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.498(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.507(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.523(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.445(15) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.479(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.52(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.431(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.388(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.472(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.466(14) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
