#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/14/4321497.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_4321497
loop_
_publ_author_name
'Carl Redshaw'
'Mark R. J. Elsegood'
_publ_section_title
;
 Group 6 Metallocalixarenes Bearing "Hydrazido(2-)" Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5164
_journal_page_last               5168
_journal_paper_doi               10.1021/ic000098i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C98 H110 Mo2 N8 O7'
_chemical_formula_weight         1703.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.312(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3075(12)
_cell_length_b                   17.8252(11)
_cell_length_c                   26.0735(16)
_cell_measurement_reflns_used    19819
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      1.97
_cell_volume                     8731.6(9)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48206
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red/brown'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         17062
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+15.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                11500
_reflns_number_total             17062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000098i_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+15.4343P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+15.4343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.89408(2) 0.80109(2) 0.214934(16) 0.01815(10) Uani 1 d . . .
Mo2 Mo 0.88447(2) 0.67446(2) 0.138243(16) 0.01825(10) Uani 1 d . . .
N1 N 0.88225(19) 0.89452(19) 0.19283(15) 0.0233(9) Uani 1 d . . .
N2 N 0.8701(2) 0.96070(19) 0.16909(15) 0.0235(9) Uani 1 d . . .
C1 C 0.8268(3) 0.9653(2) 0.11112(19) 0.0252(11) Uani 1 d . . .
C2 C 0.7705(3) 0.9164(3) 0.0890(2) 0.0325(12) Uani 1 d . . .
H2 H 0.7600 0.8807 0.1119 0.039 Uiso 1 calc R . .
C3 C 0.7294(3) 0.9202(3) 0.0329(2) 0.0421(14) Uani 1 d . . .
H3 H 0.6898 0.8875 0.0173 0.051 Uiso 1 calc R . .
C4 C 0.7451(3) 0.9705(3) -0.0004(2) 0.0426(14) Uani 1 d . . .
H4 H 0.7170 0.9721 -0.0390 0.051 Uiso 1 calc R . .
C5 C 0.8018(3) 1.0189(3) 0.0223(2) 0.0405(14) Uani 1 d . . .
H5 H 0.8123 1.0543 -0.0008 0.049 Uiso 1 calc R . .
C6 C 0.8435(3) 1.0166(3) 0.0781(2) 0.0303(12) Uani 1 d . . .
H6 H 0.8828 1.0496 0.0935 0.036 Uiso 1 calc R . .
C7 C 0.9078(3) 1.0251(2) 0.20024(18) 0.0238(11) Uani 1 d . . .
C8 C 0.9785(3) 1.0195(3) 0.2333(2) 0.0326(12) Uani 1 d . . .
H8 H 1.0029 0.9731 0.2363 0.039 Uiso 1 calc R . .
C9 C 1.0143(3) 1.0823(3) 0.2623(2) 0.0414(14) Uani 1 d . . .
H9 H 1.0633 1.0791 0.2855 0.050 Uiso 1 calc R . .
C10 C 0.9783(3) 1.1491(3) 0.2574(2) 0.0465(16) Uani 1 d . . .
H10 H 1.0030 1.1923 0.2766 0.056 Uiso 1 calc R . .
C11 C 0.9068(4) 1.1538(3) 0.2248(2) 0.0471(16) Uani 1 d . . .
H11 H 0.8822 1.1998 0.2222 0.057 Uiso 1 calc R . .
C12 C 0.8710(3) 1.0917(3) 0.1960(2) 0.0334(12) Uani 1 d . . .
H12 H 0.8217 1.0946 0.1736 0.040 Uiso 1 calc R . .
N3 N 0.8237(2) 0.60214(19) 0.12878(15) 0.0224(9) Uani 1 d . . .
N4 N 0.7754(2) 0.5530(2) 0.12807(15) 0.0240(9) Uani 1 d . . .
C13 C 0.7912(2) 0.4740(2) 0.13039(19) 0.0236(11) Uani 1 d . . .
C14 C 0.7373(3) 0.4218(2) 0.1102(2) 0.0291(12) Uani 1 d . . .
H14 H 0.6890 0.4374 0.0942 0.035 Uiso 1 calc R . .
C15 C 0.7545(3) 0.3464(3) 0.1134(2) 0.0351(13) Uani 1 d . . .
H15 H 0.7176 0.3101 0.1001 0.042 Uiso 1 calc R . .
C16 C 0.8240(3) 0.3234(3) 0.1355(2) 0.0351(13) Uani 1 d . . .
H16 H 0.8353 0.2715 0.1372 0.042 Uiso 1 calc R . .
C17 C 0.8774(3) 0.3761(3) 0.1554(2) 0.0340(12) Uani 1 d . . .
H17 H 0.9257 0.3603 0.1709 0.041 Uiso 1 calc R . .
C18 C 0.8614(3) 0.4509(3) 0.15288(19) 0.0284(11) Uani 1 d . . .
H18 H 0.8984 0.4870 0.1666 0.034 Uiso 1 calc R . .
C19 C 0.7081(2) 0.5820(2) 0.12648(19) 0.0258(11) Uani 1 d . . .
C20 C 0.6753(3) 0.5498(3) 0.1587(2) 0.0285(11) Uani 1 d . . .
H20 H 0.6970 0.5087 0.1823 0.034 Uiso 1 calc R . .
C21 C 0.6109(3) 0.5774(3) 0.1565(2) 0.0378(13) Uani 1 d . . .
H21 H 0.5877 0.5551 0.1782 0.045 Uiso 1 calc R . .
C22 C 0.5802(3) 0.6381(3) 0.1224(2) 0.0431(14) Uani 1 d . . .
H22 H 0.5354 0.6569 0.1201 0.052 Uiso 1 calc R . .
C23 C 0.6148(3) 0.6708(3) 0.0921(2) 0.0466(14) Uiso 1 d . . .
H23 H 0.5941 0.7131 0.0695 0.056 Uiso 1 calc R . .
C24 C 0.6787(3) 0.6436(3) 0.0937(2) 0.0331(12) Uiso 1 d . . .
H24 H 0.7023 0.6667 0.0726 0.040 Uiso 1 calc R . .
O1 O 0.91430(15) 0.67739(14) 0.22586(11) 0.0171(6) Uani 1 d . . .
O2 O 0.84069(15) 0.81116(16) 0.26214(12) 0.0211(7) Uani 1 d . . .
O3 O 0.97758(15) 0.80014(15) 0.27974(11) 0.0194(7) Uani 1 d . . .
O4 O 0.96100(15) 0.77416(15) 0.17235(12) 0.0194(7) Uani 1 d . . .
O5 O 0.87346(15) 0.68052(15) 0.06026(11) 0.0215(7) Uani 1 d . . .
O6 O 0.97277(15) 0.62705(15) 0.15407(12) 0.0209(7) Uani 1 d . . .
C25 C 0.9110(2) 0.6116(2) 0.25259(17) 0.0179(10) Uani 1 d . . .
C26 C 0.9669(2) 0.5598(2) 0.26705(17) 0.0186(10) Uani 1 d . . .
C27 C 0.9591(2) 0.4904(2) 0.28941(17) 0.0212(10) Uani 1 d . . .
H27 H 0.9972 0.4554 0.2989 0.025 Uiso 1 calc R . .
C28 C 0.8982(2) 0.4705(2) 0.29818(17) 0.0211(10) Uani 1 d . . .
C29 C 0.8456(2) 0.5257(2) 0.28662(17) 0.0210(10) Uani 1 d . . .
H29 H 0.8042 0.5149 0.2939 0.025 Uiso 1 calc R . .
C30 C 0.8510(2) 0.5954(2) 0.26508(17) 0.0184(10) Uani 1 d . . .
C31 C 0.8890(2) 0.3940(2) 0.32199(19) 0.0247(11) Uani 1 d . . .
C32 C 0.8159(3) 0.3613(3) 0.2880(2) 0.0416(14) Uani 1 d . . .
H32A H 0.8118 0.3539 0.2496 0.062 Uiso 1 calc R . .
H32B H 0.7788 0.3959 0.2886 0.062 Uiso 1 calc R . .
H32C H 0.8104 0.3129 0.3038 0.062 Uiso 1 calc R . .
C33 C 0.9461(3) 0.3382(3) 0.3218(2) 0.0370(13) Uani 1 d . . .
H33A H 0.9449 0.3332 0.2840 0.056 Uiso 1 calc R . .
H33B H 0.9370 0.2893 0.3349 0.056 Uiso 1 calc R . .
H33C H 0.9930 0.3565 0.3463 0.056 Uiso 1 calc R . .
C34 C 0.8956(3) 0.4061(3) 0.3820(2) 0.0380(13) Uani 1 d . . .
H34A H 0.8885 0.3582 0.3977 0.057 Uiso 1 calc R . .
H34B H 0.8594 0.4421 0.3827 0.057 Uiso 1 calc R . .
H34C H 0.9430 0.4257 0.4041 0.057 Uiso 1 calc R . .
C35 C 0.7975(2) 0.6567(2) 0.26279(17) 0.0198(10) Uani 1 d . . .
H35A H 0.7526 0.6344 0.2623 0.024 Uiso 1 calc R . .
H35B H 0.7867 0.6878 0.2291 0.024 Uiso 1 calc R . .
C36 C 0.8589(2) 0.7750(2) 0.31197(18) 0.0196(10) Uani 1 d . . .
C37 C 0.8327(2) 0.7041(2) 0.31510(17) 0.0193(10) Uani 1 d . . .
C38 C 0.8454(2) 0.6729(2) 0.36658(18) 0.0210(10) Uani 1 d . . .
H38 H 0.8256 0.6252 0.3685 0.025 Uiso 1 calc R . .
C39 C 0.8866(2) 0.7094(2) 0.41600(18) 0.0223(10) Uani 1 d . . .
C40 C 0.9169(2) 0.7778(2) 0.41120(19) 0.0241(11) Uani 1 d . . .
H40 H 0.9472 0.8024 0.4440 0.029 Uiso 1 calc R . .
C41 C 0.9046(2) 0.8115(2) 0.36037(19) 0.0224(10) Uani 1 d . . .
C42 C 0.8953(3) 0.6732(3) 0.47134(19) 0.0314(12) Uani 1 d . . .
C43 C 0.9290(4) 0.5956(3) 0.4762(2) 0.0603(19) Uani 1 d . . .
H43A H 0.8999 0.5645 0.4447 0.091 Uiso 1 calc R . .
H43B H 0.9318 0.5719 0.5109 0.091 Uiso 1 calc R . .
H43C H 0.9770 0.6005 0.4760 0.091 Uiso 1 calc R . .
C44 C 0.8223(3) 0.6642(4) 0.4751(2) 0.0518(17) Uani 1 d . . .
H44A H 0.8013 0.7137 0.4747 0.078 Uiso 1 calc R . .
H44B H 0.8278 0.6381 0.5095 0.078 Uiso 1 calc R . .
H44C H 0.7912 0.6349 0.4433 0.078 Uiso 1 calc R . .
C45 C 0.9421(3) 0.7201(3) 0.5208(2) 0.0441(15) Uani 1 d . . .
H45A H 0.9897 0.7253 0.5199 0.066 Uiso 1 calc R . .
H45B H 0.9457 0.6952 0.5553 0.066 Uiso 1 calc R . .
H45C H 0.9208 0.7699 0.5190 0.066 Uiso 1 calc R . .
C46 C 0.9370(2) 0.8875(2) 0.3568(2) 0.0261(11) Uani 1 d . . .
H46A H 0.9038 0.9136 0.3235 0.031 Uiso 1 calc R . .
H46B H 0.9393 0.9174 0.3894 0.031 Uiso 1 calc R . .
C47 C 1.0259(2) 0.8490(2) 0.31385(18) 0.0218(10) Uani 1 d . . .
C48 C 1.0107(2) 0.8889(2) 0.35402(18) 0.0238(10) Uani 1 d . . .
C49 C 1.0650(3) 0.9338(2) 0.38937(19) 0.0286(11) Uani 1 d . . .
H49 H 1.0567 0.9611 0.4176 0.034 Uiso 1 calc R . .
C50 C 1.1310(3) 0.9406(3) 0.3852(2) 0.0300(12) Uani 1 d . . .
C51 C 1.1422(3) 0.9002(3) 0.34353(19) 0.0288(11) Uani 1 d . . .
H51 H 1.1868 0.9044 0.3398 0.035 Uiso 1 calc R . .
C52 C 1.0904(2) 0.8541(2) 0.30741(18) 0.0224(10) Uani 1 d . . .
C53 C 1.1885(3) 0.9897(3) 0.4267(2) 0.0406(14) Uani 1 d . . .
C54 C 1.2584(3) 0.9888(4) 0.4158(3) 0.065(2) Uani 1 d . . .
H54A H 1.2503 1.0130 0.3802 0.097 Uiso 1 calc R . .
H54B H 1.2736 0.9369 0.4149 0.097 Uiso 1 calc R . .
H54C H 1.2955 1.0161 0.4456 0.097 Uiso 1 calc R . .
C55 C 1.1626(3) 1.0699(3) 0.4244(3) 0.0602(19) Uani 1 d . . .
H55A H 1.1544 1.0914 0.3879 0.090 Uiso 1 calc R . .
H55B H 1.1985 1.0997 0.4531 0.090 Uiso 1 calc R . .
H55C H 1.1180 1.0705 0.4307 0.090 Uiso 1 calc R . .
C56 C 1.2091(4) 0.9588(4) 0.4854(2) 0.067(2) Uani 1 d . . .
H56A H 1.2470 0.9898 0.5114 0.100 Uiso 1 calc R . .
H56B H 1.2259 0.9071 0.4868 0.100 Uiso 1 calc R . .
H56C H 1.1675 0.9599 0.4958 0.100 Uiso 1 calc R . .
C57 C 1.0989(2) 0.8114(2) 0.26020(17) 0.0189(10) Uani 1 d . . .
H57A H 1.0762 0.7616 0.2572 0.023 Uiso 1 calc R . .
H57B H 1.1503 0.8032 0.2690 0.023 Uiso 1 calc R . .
C58 C 1.0027(2) 0.8297(2) 0.16321(18) 0.0196(10) Uani 1 d . . .
C59 C 1.0666(2) 0.8511(2) 0.20442(18) 0.0186(10) Uani 1 d . . .
C60 C 1.1046(2) 0.9121(2) 0.19497(19) 0.0243(11) Uani 1 d . . .
H60 H 1.1484 0.9262 0.2234 0.029 Uiso 1 calc R . .
C61 C 1.0809(2) 0.9524(2) 0.14590(19) 0.0225(10) Uani 1 d . . .
C62 C 1.0178(2) 0.9279(2) 0.10443(19) 0.0248(11) Uani 1 d . . .
H62 H 1.0007 0.9538 0.0700 0.030 Uiso 1 calc R . .
C63 C 0.9789(2) 0.8671(2) 0.11147(18) 0.0188(10) Uani 1 d . . .
C64 C 1.1223(3) 1.0201(3) 0.1371(2) 0.0336(12) Uani 1 d DU . .
C65 C 1.1456(8) 1.0057(7) 0.0903(5) 0.056(4) Uani 0.476(9) d PDU A 1
H65A H 1.1044 0.9915 0.0573 0.084 Uiso 0.476(9) calc PR A 1
H65B H 1.1807 0.9650 0.1004 0.084 Uiso 0.476(9) calc PR A 1
H65C H 1.1672 1.0513 0.0826 0.084 Uiso 0.476(9) calc PR A 1
C66 C 1.1820(7) 1.0439(8) 0.1899(5) 0.063(5) Uani 0.476(9) d PDU A 1
H66A H 1.1630 1.0531 0.2187 0.095 Uiso 0.476(9) calc PR A 1
H66B H 1.2038 1.0899 0.1832 0.095 Uiso 0.476(9) calc PR A 1
H66C H 1.2179 1.0041 0.2021 0.095 Uiso 0.476(9) calc PR A 1
C67 C 1.0685(6) 1.0881(5) 0.1211(6) 0.059(4) Uani 0.476(9) d PDU A 1
H67A H 1.0535 1.0988 0.1519 0.089 Uiso 0.476(9) calc PR A 1
H67B H 1.0268 1.0753 0.0880 0.089 Uiso 0.476(9) calc PR A 1
H67C H 1.0919 1.1324 0.1135 0.089 Uiso 0.476(9) calc PR A 1
C65A C 1.1979(5) 0.9907(6) 0.1434(6) 0.057(4) Uani 0.524(9) d PDU A 2
H65D H 1.1928 0.9510 0.1162 0.086 Uiso 0.524(9) calc PR A 2
H65E H 1.2224 0.9707 0.1809 0.086 Uiso 0.524(9) calc PR A 2
H65F H 1.2257 1.0322 0.1372 0.086 Uiso 0.524(9) calc PR A 2
C66A C 1.1284(9) 1.0802(7) 0.1772(6) 0.074(5) Uani 0.524(9) d PDU A 2
H66D H 1.1547 1.1224 0.1703 0.111 Uiso 0.524(9) calc PR A 2
H66E H 1.1538 1.0612 0.2149 0.111 Uiso 0.524(9) calc PR A 2
H66F H 1.0807 1.0969 0.1732 0.111 Uiso 0.524(9) calc PR A 2
C67A C 1.0919(6) 1.0504(6) 0.0771(4) 0.054(4) Uani 0.524(9) d PDU A 2
H67D H 1.0882 1.0093 0.0512 0.081 Uiso 0.524(9) calc PR A 2
H67E H 1.1236 1.0892 0.0729 0.081 Uiso 0.524(9) calc PR A 2
H67F H 1.0446 1.0718 0.0691 0.081 Uiso 0.524(9) calc PR A 2
C68 C 0.9205(2) 0.8348(2) 0.06167(17) 0.0195(10) Uani 1 d . . .
H68A H 0.9028 0.8729 0.0319 0.023 Uiso 1 calc R . .
H68B H 0.8803 0.8183 0.0716 0.023 Uiso 1 calc R . .
C69 C 0.9317(2) 0.6943(2) 0.04747(17) 0.0190(10) Uani 1 d . . .
C70 C 0.9521(2) 0.7679(2) 0.04214(17) 0.0175(10) Uani 1 d . . .
C71 C 1.0084(2) 0.7787(2) 0.02592(17) 0.0222(10) Uani 1 d . . .
H71 H 1.0204 0.8287 0.0202 0.027 Uiso 1 calc R . .
C72 C 1.0488(2) 0.7205(2) 0.01744(18) 0.0228(10) Uani 1 d . . .
C73 C 1.0296(2) 0.6479(2) 0.02683(17) 0.0237(11) Uani 1 d . . .
H73 H 1.0574 0.6069 0.0231 0.028 Uiso 1 calc R . .
C74 C 0.9718(2) 0.6331(2) 0.04135(17) 0.0207(10) Uani 1 d . . .
C75 C 1.1126(3) 0.7382(3) 0.0022(2) 0.0296(12) Uani 1 d . . .
C76 C 1.1660(3) 0.7859(4) 0.0485(2) 0.0544(17) Uani 1 d . . .
H76A H 1.1425 0.8316 0.0537 0.082 Uiso 1 calc R . .
H76B H 1.2060 0.7995 0.0381 0.082 Uiso 1 calc R . .
H76C H 1.1836 0.7571 0.0830 0.082 Uiso 1 calc R . .
C77 C 1.1493(3) 0.6671(3) -0.0055(3) 0.065(2) Uani 1 d . . .
H77A H 1.1652 0.6376 0.0288 0.098 Uiso 1 calc R . .
H77B H 1.1904 0.6805 -0.0145 0.098 Uiso 1 calc R . .
H77C H 1.1158 0.6373 -0.0359 0.098 Uiso 1 calc R . .
C78 C 1.0893(3) 0.7834(3) -0.0513(2) 0.0406(14) Uani 1 d . . .
H78A H 1.0575 0.7529 -0.0820 0.061 Uiso 1 calc R . .
H78B H 1.1313 0.7978 -0.0590 0.061 Uiso 1 calc R . .
H78C H 1.0642 0.8287 -0.0474 0.061 Uiso 1 calc R . .
C79 C 0.9545(2) 0.5532(2) 0.05235(18) 0.0226(10) Uani 1 d . . .
H79A H 0.9598 0.5201 0.0236 0.027 Uiso 1 calc R . .
H79B H 0.9040 0.5512 0.0481 0.027 Uiso 1 calc R . .
C80 C 1.0039(2) 0.5586(2) 0.15746(18) 0.0184(10) Uani 1 d . . .
C81 C 1.0001(2) 0.5213(2) 0.10937(18) 0.0208(10) Uani 1 d . . .
C82 C 1.0372(2) 0.4537(2) 0.11613(19) 0.0234(10) Uani 1 d . . .
H82 H 1.0365 0.4278 0.0841 0.028 Uiso 1 calc R . .
C83 C 1.0752(2) 0.4230(2) 0.16823(19) 0.0226(10) Uani 1 d . . .
C84 C 1.0755(2) 0.4624(2) 0.21472(19) 0.0217(10) Uani 1 d . . .
H84 H 1.1006 0.4421 0.2506 0.026 Uiso 1 calc R . .
C85 C 1.0403(2) 0.5302(2) 0.21006(18) 0.0179(10) Uani 1 d . . .
C86 C 1.1156(3) 0.3486(3) 0.1762(2) 0.0292(12) Uani 1 d . . .
C87 C 1.1933(3) 0.3601(3) 0.2154(2) 0.0469(15) Uani 1 d . . .
H87A H 1.2196 0.3130 0.2189 0.070 Uiso 1 calc R . .
H87B H 1.1951 0.3754 0.2520 0.070 Uiso 1 calc R . .
H87C H 1.2150 0.3991 0.2005 0.070 Uiso 1 calc R . .
C88 C 1.1158(3) 0.3162(3) 0.1221(2) 0.0386(13) Uani 1 d . . .
H88A H 1.0668 0.3068 0.0966 0.058 Uiso 1 calc R . .
H88B H 1.1426 0.2690 0.1298 0.058 Uiso 1 calc R . .
H88C H 1.1383 0.3520 0.1053 0.058 Uiso 1 calc R . .
C89 C 1.0809(3) 0.2902(3) 0.2026(2) 0.0355(13) Uani 1 d . . .
H89A H 1.0324 0.2794 0.1767 0.053 Uiso 1 calc R . .
H89B H 1.0796 0.3106 0.2371 0.053 Uiso 1 calc R . .
H89C H 1.1090 0.2439 0.2105 0.053 Uiso 1 calc R . .
C90 C 1.0366(2) 0.5732(2) 0.25881(18) 0.0198(10) Uani 1 d . . .
H90A H 1.0415 0.6275 0.2530 0.024 Uiso 1 calc R . .
H90B H 1.0770 0.5581 0.2928 0.024 Uiso 1 calc R . .
O7 O 0.82892(15) 0.75528(15) 0.14831(12) 0.0187(7) Uani 1 d . . .
N5 N 1.1063(3) 0.7309(3) 0.4744(2) 0.0723(18) Uani 1 d . . .
C91 C 1.0772(3) 0.7027(3) 0.4328(2) 0.0462(15) Uani 1 d . . .
C92 C 1.0405(3) 0.6653(3) 0.3800(2) 0.0480(15) Uani 1 d . . .
H92A H 1.0743 0.6553 0.3622 0.072 Uiso 1 calc R . .
H92B H 1.0021 0.6976 0.3559 0.072 Uiso 1 calc R . .
H92C H 1.0204 0.6178 0.3863 0.072 Uiso 1 calc R . .
N6 N 1.2962(3) 0.1783(3) 0.1495(3) 0.0780(19) Uani 1 d . . .
C93 C 1.2713(3) 0.2066(3) 0.1076(3) 0.0461(15) Uani 1 d . . .
C94 C 1.2395(3) 0.2441(4) 0.0549(2) 0.0629(19) Uani 1 d . . .
H94A H 1.1951 0.2684 0.0525 0.094 Uiso 1 calc R . .
H94B H 1.2292 0.2073 0.0249 0.094 Uiso 1 calc R . .
H94C H 1.2724 0.2820 0.0514 0.094 Uiso 1 calc R . .
N7 N 1.3525(4) 0.9156(5) 0.1298(3) 0.106(3) Uani 1 d . . .
C95 C 1.3545(4) 0.8520(6) 0.1301(3) 0.073(2) Uani 1 d . . .
C96 C 1.3598(4) 0.7716(5) 0.1303(3) 0.097(3) Uani 1 d . . .
H96A H 1.3300 0.7521 0.0936 0.145 Uiso 1 calc R . .
H96B H 1.3436 0.7508 0.1582 0.145 Uiso 1 calc R . .
H96C H 1.4095 0.7571 0.1390 0.145 Uiso 1 calc R . .
N8 N 1.2197(4) 1.1634(5) 0.3118(3) 0.105(3) Uani 1 d . . .
C97 C 1.2755(4) 1.1619(4) 0.3117(3) 0.066(2) Uani 1 d . . .
C98 C 1.3456(4) 1.1627(5) 0.3122(4) 0.110(3) Uani 1 d . . .
H98A H 1.3701 1.2084 0.3306 0.165 Uiso 1 calc R . .
H98B H 1.3435 1.1617 0.2740 0.165 Uiso 1 calc R . .
H98C H 1.3717 1.1187 0.3323 0.165 Uiso 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 O3 105.56(15) . . ?
N1 Mo1 O7 98.37(14) . . ?
O3 Mo1 O7 152.00(12) . . ?
N1 Mo1 O2 94.67(14) . . ?
O3 Mo1 O2 87.78(12) . . ?
O7 Mo1 O2 104.77(12) . . ?
N1 Mo1 O4 94.50(14) . . ?
O3 Mo1 O4 85.97(11) . . ?
O7 Mo1 O4 77.74(11) . . ?
O2 Mo1 O4 170.01(11) . . ?
N1 Mo1 O1 167.01(14) . . ?
O3 Mo1 O1 79.52(11) . . ?
O7 Mo1 O1 74.14(11) . . ?
O2 Mo1 O1 97.49(11) . . ?
O4 Mo1 O1 73.72(10) . . ?
N1 Mo1 Mo2 122.39(12) . . ?
O3 Mo1 Mo2 113.77(9) . . ?
O7 Mo1 Mo2 38.93(8) . . ?
O2 Mo1 Mo2 126.12(9) . . ?
O4 Mo1 Mo2 50.53(8) . . ?
O1 Mo1 Mo2 45.61(7) . . ?
N3 Mo2 O6 105.35(15) . . ?
N3 Mo2 O7 98.89(15) . . ?
O6 Mo2 O7 150.81(12) . . ?
N3 Mo2 O5 95.65(14) . . ?
O6 Mo2 O5 88.64(12) . . ?
O7 Mo2 O5 105.08(12) . . ?
N3 Mo2 O1 93.90(14) . . ?
O6 Mo2 O1 85.20(11) . . ?
O7 Mo2 O1 77.07(11) . . ?
O5 Mo2 O1 169.73(11) . . ?
N3 Mo2 O4 164.98(14) . . ?
O6 Mo2 O4 79.32(11) . . ?
O7 Mo2 O4 73.27(11) . . ?
O5 Mo2 O4 98.75(11) . . ?
O1 Mo2 O4 72.05(10) . . ?
N3 Mo2 Mo1 121.39(12) . . ?
O6 Mo2 Mo1 112.33(9) . . ?
O7 Mo2 Mo1 39.23(8) . . ?
O5 Mo2 Mo1 127.43(8) . . ?
O1 Mo2 Mo1 48.75(7) . . ?
O4 Mo2 Mo1 44.98(7) . . ?
N2 N1 Mo1 171.9(3) . . ?
N1 N2 C1 118.6(4) . . ?
N1 N2 C7 119.0(4) . . ?
C1 N2 C7 121.9(4) . . ?
C2 C1 C6 121.1(5) . . ?
C2 C1 N2 119.0(4) . . ?
C6 C1 N2 119.8(4) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 120.7(5) . . ?
C3 C4 C5 119.7(5) . . ?
C6 C5 C4 120.8(5) . . ?
C5 C6 C1 118.7(5) . . ?
C8 C7 C12 121.3(4) . . ?
C8 C7 N2 120.0(4) . . ?
C12 C7 N2 118.7(4) . . ?
C7 C8 C9 119.3(5) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 120.5(5) . . ?
C10 C11 C12 120.1(5) . . ?
C11 C12 C7 119.1(5) . . ?
N4 N3 Mo2 170.6(3) . . ?
N3 N4 C13 119.9(4) . . ?
N3 N4 C19 117.1(3) . . ?
C13 N4 C19 123.0(4) . . ?
C14 C13 C18 120.1(4) . . ?
C14 C13 N4 120.8(4) . . ?
C18 C13 N4 119.1(4) . . ?
C13 C14 C15 119.2(5) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 119.5(5) . . ?
C18 C17 C16 120.4(5) . . ?
C17 C18 C13 119.9(5) . . ?
C24 C19 C20 120.9(5) . . ?
C24 C19 N4 119.0(4) . . ?
C20 C19 N4 120.1(4) . . ?
C21 C20 C19 119.7(5) . . ?
C20 C21 C22 119.6(5) . . ?
C23 C22 C21 119.8(5) . . ?
C24 C23 C22 121.2(5) . . ?
C23 C24 C19 118.9(5) . . ?
C25 O1 Mo2 118.2(2) . . ?
C25 O1 Mo1 149.3(2) . . ?
Mo2 O1 Mo1 85.64(10) . . ?
C36 O2 Mo1 123.1(2) . . ?
C47 O3 Mo1 139.5(3) . . ?
C58 O4 Mo1 119.1(2) . . ?
C58 O4 Mo2 148.6(3) . . ?
Mo1 O4 Mo2 84.48(10) . . ?
C69 O5 Mo2 119.6(2) . . ?
C80 O6 Mo2 142.9(3) . . ?
O1 C25 C26 120.5(4) . . ?
O1 C25 C30 120.3(4) . . ?
C26 C25 C30 119.2(4) . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 C90 123.9(4) . . ?
C27 C26 C90 116.9(4) . . ?
C28 C27 C26 122.8(4) . . ?
C27 C28 C29 116.2(4) . . ?
C27 C28 C31 123.0(4) . . ?
C29 C28 C31 120.7(4) . . ?
C30 C29 C28 123.1(4) . . ?
C29 C30 C25 119.2(4) . . ?
C29 C30 C35 119.5(4) . . ?
C25 C30 C35 120.7(4) . . ?
C32 C31 C33 108.7(4) . . ?
C32 C31 C34 109.6(4) . . ?
C33 C31 C34 108.8(4) . . ?
C32 C31 C28 110.2(4) . . ?
C33 C31 C28 111.5(4) . . ?
C34 C31 C28 108.1(4) . . ?
C30 C35 C37 106.0(3) . . ?
O2 C36 C37 120.9(4) . . ?
O2 C36 C41 118.7(4) . . ?
C37 C36 C41 120.3(4) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C35 119.6(4) . . ?
C36 C37 C35 120.7(4) . . ?
C37 C38 C39 122.2(4) . . ?
C40 C39 C38 116.9(4) . . ?
C40 C39 C42 123.9(4) . . ?
C38 C39 C42 119.2(4) . . ?
C41 C40 C39 122.6(4) . . ?
C40 C41 C36 118.3(4) . . ?
C40 C41 C46 121.2(4) . . ?
C36 C41 C46 120.5(4) . . ?
C45 C42 C39 112.3(4) . . ?
C45 C42 C43 108.1(4) . . ?
C39 C42 C43 110.4(4) . . ?
C45 C42 C44 108.1(4) . . ?
C39 C42 C44 109.6(4) . . ?
C43 C42 C44 108.3(5) . . ?
C48 C46 C41 118.2(4) . . ?
O3 C47 C52 116.3(4) . . ?
O3 C47 C48 120.5(4) . . ?
C52 C47 C48 123.2(4) . . ?
C49 C48 C47 116.4(4) . . ?
C49 C48 C46 121.6(4) . . ?
C47 C48 C46 121.9(4) . . ?
C50 C49 C48 122.9(5) . . ?
C49 C50 C51 117.7(4) . . ?
C49 C50 C53 119.7(5) . . ?
C51 C50 C53 122.6(5) . . ?
C52 C51 C50 122.0(5) . . ?
C51 C52 C47 117.8(4) . . ?
C51 C52 C57 124.1(4) . . ?
C47 C52 C57 118.1(4) . . ?
C55 C53 C56 109.7(5) . . ?
C55 C53 C50 110.6(5) . . ?
C56 C53 C50 110.3(5) . . ?
C55 C53 C54 109.3(5) . . ?
C56 C53 C54 105.0(5) . . ?
C50 C53 C54 111.9(4) . . ?
C52 C57 C59 113.7(3) . . ?
O4 C58 C59 121.2(4) . . ?
O4 C58 C63 119.5(4) . . ?
C59 C58 C63 119.3(4) . . ?
C58 C59 C60 119.4(4) . . ?
C58 C59 C57 123.3(4) . . ?
C60 C59 C57 117.4(4) . . ?
C61 C60 C59 122.7(4) . . ?
C60 C61 C62 116.7(4) . . ?
C60 C61 C64 121.8(4) . . ?
C62 C61 C64 121.5(4) . . ?
C63 C62 C61 122.7(4) . . ?
C62 C63 C58 119.1(4) . . ?
C62 C63 C68 119.0(4) . . ?
C58 C63 C68 121.1(4) . . ?
C66A C64 C65 137.9(7) . . ?
C66A C64 C66 47.5(7) . . ?
C65 C64 C66 113.6(8) . . ?
C66A C64 C61 111.6(6) . . ?
C65 C64 C61 110.5(6) . . ?
C66 C64 C61 112.3(6) . . ?
C66A C64 C67A 111.1(8) . . ?
C65 C64 C67A 50.2(7) . . ?
C66 C64 C67A 134.4(7) . . ?
C61 C64 C67A 113.3(5) . . ?
C66A C64 C65A 110.7(8) . . ?
C65 C64 C65A 55.0(7) . . ?
C66 C64 C65A 65.3(8) . . ?
C61 C64 C65A 106.9(5) . . ?
C67A C64 C65A 102.8(7) . . ?
C66A C64 C67 59.4(8) . . ?
C65 C64 C67 108.7(8) . . ?
C66 C64 C67 105.1(8) . . ?
C61 C64 C67 106.3(5) . . ?
C67A C64 C67 59.6(7) . . ?
C65A C64 C67 146.6(7) . . ?
C63 C68 C70 107.1(3) . . ?
O5 C69 C70 120.6(4) . . ?
O5 C69 C74 118.7(4) . . ?
C70 C69 C74 120.7(4) . . ?
C71 C70 C69 118.3(4) . . ?
C71 C70 C68 119.7(4) . . ?
C69 C70 C68 121.4(4) . . ?
C70 C71 C72 123.6(4) . . ?
C71 C72 C73 116.2(4) . . ?
C71 C72 C75 119.8(4) . . ?
C73 C72 C75 123.9(4) . . ?
C74 C73 C72 122.9(4) . . ?
C73 C74 C69 118.0(4) . . ?
C73 C74 C79 120.6(4) . . ?
C69 C74 C79 121.4(4) . . ?
C77 C75 C72 111.7(4) . . ?
C77 C75 C78 108.4(4) . . ?
C72 C75 C78 110.4(4) . . ?
C77 C75 C76 109.3(5) . . ?
C72 C75 C76 109.1(4) . . ?
C78 C75 C76 107.8(4) . . ?
C74 C79 C81 115.6(4) . . ?
O6 C80 C85 116.9(4) . . ?
O6 C80 C81 120.2(4) . . ?
C85 C80 C81 122.9(4) . . ?
C80 C81 C82 117.0(4) . . ?
C80 C81 C79 120.2(4) . . ?
C82 C81 C79 122.7(4) . . ?
C83 C82 C81 122.3(4) . . ?
C82 C83 C84 117.7(4) . . ?
C82 C83 C86 122.9(4) . . ?
C84 C83 C86 119.4(4) . . ?
C85 C84 C83 122.0(4) . . ?
C80 C85 C84 118.0(4) . . ?
C80 C85 C90 118.0(4) . . ?
C84 C85 C90 123.9(4) . . ?
C88 C86 C83 113.0(4) . . ?
C88 C86 C87 107.6(4) . . ?
C83 C86 C87 109.8(4) . . ?
C88 C86 C89 108.4(4) . . ?
C83 C86 C89 109.3(4) . . ?
C87 C86 C89 108.6(4) . . ?
C85 C90 C26 112.5(3) . . ?
Mo2 O7 Mo1 101.84(13) . . ?
N5 C91 C92 178.9(6) . . ?
N6 C93 C94 178.7(7) . . ?
N7 C95 C96 177.6(10) . . ?
N8 C97 C98 177.9(9) . . ?
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 1.749(4) . ?
Mo1 O3 1.886(3) . ?
Mo1 O7 1.921(3) . ?
Mo1 O2 1.933(3) . ?
Mo1 O4 2.111(3) . ?
Mo1 O1 2.241(3) . ?
Mo1 Mo2 2.9724(5) . ?
Mo2 N3 1.737(4) . ?
Mo2 O6 1.881(3) . ?
Mo2 O7 1.908(3) . ?
Mo2 O5 1.962(3) . ?
Mo2 O1 2.130(3) . ?
Mo2 O4 2.305(3) . ?
N1 N2 1.311(5) . ?
N2 C1 1.434(6) . ?
N2 C7 1.447(6) . ?
C1 C2 1.378(6) . ?
C1 C6 1.385(6) . ?
C2 C3 1.383(7) . ?
C3 C4 1.367(7) . ?
C4 C5 1.381(8) . ?
C5 C6 1.378(7) . ?
C7 C8 1.369(7) . ?
C7 C12 1.385(6) . ?
C8 C9 1.392(7) . ?
C9 C10 1.378(8) . ?
C10 C11 1.378(8) . ?
C11 C12 1.379(7) . ?
N3 N4 1.311(5) . ?
N4 C13 1.440(5) . ?
N4 C19 1.447(6) . ?
C13 C14 1.380(6) . ?
C13 C18 1.381(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.370(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.370(7) . ?
C19 C24 1.380(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.378(7) . ?
C21 C22 1.389(7) . ?
C22 C23 1.371(8) . ?
C23 C24 1.371(7) . ?
O1 C25 1.378(5) . ?
O2 C36 1.370(5) . ?
O3 C47 1.360(5) . ?
O4 C58 1.381(5) . ?
O5 C69 1.368(5) . ?
O6 C80 1.362(5) . ?
C25 C26 1.399(6) . ?
C25 C30 1.406(6) . ?
C26 C27 1.403(6) . ?
C26 C90 1.529(6) . ?
C27 C28 1.386(6) . ?
C28 C29 1.398(6) . ?
C28 C31 1.539(6) . ?
C29 C30 1.384(6) . ?
C30 C35 1.526(6) . ?
C31 C32 1.526(6) . ?
C31 C33 1.529(6) . ?
C31 C34 1.535(6) . ?
C35 C37 1.532(6) . ?
C36 C37 1.384(6) . ?
C36 C41 1.410(6) . ?
C37 C38 1.384(6) . ?
C38 C39 1.401(6) . ?
C39 C40 1.393(6) . ?
C39 C42 1.528(6) . ?
C40 C41 1.388(6) . ?
C41 C46 1.525(6) . ?
C42 C45 1.527(6) . ?
C42 C43 1.528(7) . ?
C42 C44 1.531(7) . ?
C46 C48 1.524(6) . ?
C47 C52 1.386(6) . ?
C47 C48 1.393(6) . ?
C48 C49 1.392(6) . ?
C49 C50 1.389(7) . ?
C50 C51 1.393(7) . ?
C50 C53 1.530(7) . ?
C51 C52 1.384(6) . ?
C52 C57 1.512(6) . ?
C53 C55 1.517(8) . ?
C53 C56 1.530(8) . ?
C53 C54 1.548(8) . ?
C57 C59 1.524(6) . ?
C58 C59 1.387(6) . ?
C58 C63 1.415(6) . ?
C59 C60 1.407(6) . ?
C60 C61 1.384(6) . ?
C61 C62 1.396(6) . ?
C61 C64 1.537(6) . ?
C62 C63 1.394(6) . ?
C63 C68 1.502(6) . ?
C64 C66A 1.469(10) . ?
C64 C65 1.488(10) . ?
C64 C66 1.510(11) . ?
C64 C67A 1.544(9) . ?
C64 C65A 1.571(10) . ?
C64 C67 1.577(10) . ?
C68 C70 1.529(6) . ?
C69 C70 1.398(6) . ?
C69 C74 1.406(6) . ?
C70 C71 1.375(6) . ?
C71 C72 1.393(6) . ?
C72 C73 1.399(6) . ?
C72 C75 1.524(6) . ?
C73 C74 1.389(6) . ?
C74 C79 1.521(6) . ?
C75 C77 1.522(7) . ?
C75 C78 1.524(6) . ?
C75 C76 1.537(7) . ?
C79 C81 1.531(6) . ?
C80 C85 1.384(6) . ?
C80 C81 1.395(6) . ?
C81 C82 1.396(6) . ?
C82 C83 1.395(6) . ?
C83 C84 1.399(6) . ?
C83 C86 1.531(6) . ?
C84 C85 1.386(6) . ?
C85 C90 1.511(6) . ?
C86 C88 1.526(7) . ?
C86 C87 1.534(7) . ?
C86 C89 1.554(7) . ?
N5 C91 1.136(7) . ?
C91 C92 1.457(7) . ?
N6 C93 1.134(7) . ?
C93 C94 1.441(8) . ?
N7 C95 1.134(10) . ?
C95 C96 1.438(11) . ?
N8 C97 1.135(9) . ?
C97 C98 1.419(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134271
