#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321496.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_4321496
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            'C124 H148 Mo2 N4 O12'
_chemical_formula_weight         2078.34
_chemical_name_systematic
;
 ?
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0888(11)
_cell_length_b                   17.7004(12)
_cell_length_c                   19.4921(14)
_cell_measurement_reflns_used    10923
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.30
_cell_volume                     5549.9(7)
_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 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24171
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'very dark red'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00089(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+12.6243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                7297
_reflns_number_total             9567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000098i_3.cif
_cod_data_source_block           3
_cod_database_code               4321496
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.92121(2) 0.07150(2) 0.988652(17) 0.02494(13) Uani 1 1 d . . .
N1 N 0.8199(2) 0.05958(19) 0.95627(18) 0.0311(8) Uani 1 1 d . . .
N2 N 0.7437(2) 0.0453(2) 0.93342(18) 0.0344(9) Uani 1 1 d . . .
C1 C 0.7263(3) 0.0342(3) 0.8623(2) 0.0402(12) Uani 1 1 d . . .
C2 C 0.7874(3) 0.0450(3) 0.8141(2) 0.0429(12) Uani 1 1 d . . .
H2 H 0.8418 0.0600 0.8283 0.051 Uiso 1 1 calc R . .
C3 C 0.7690(4) 0.0337(3) 0.7451(3) 0.0629(17) Uani 1 1 d . . .
H3 H 0.8109 0.0405 0.7120 0.075 Uiso 1 1 calc R . .
C4 C 0.6895(4) 0.0127(4) 0.7244(3) 0.082(2) Uani 1 1 d . . .
H4 H 0.6767 0.0057 0.6771 0.099 Uiso 1 1 calc R . .
C5 C 0.6301(4) 0.0020(5) 0.7719(4) 0.092(3) Uani 1 1 d . . .
H5 H 0.5757 -0.0129 0.7575 0.110 Uiso 1 1 calc R . .
C6 C 0.6476(3) 0.0127(4) 0.8414(3) 0.070(2) Uani 1 1 d . . .
H6 H 0.6055 0.0053 0.8742 0.084 Uiso 1 1 calc R . .
C7 C 0.6778(3) 0.0554(3) 0.9823(2) 0.0347(11) Uani 1 1 d . . .
C8 C 0.6357(3) 0.1237(3) 0.9815(3) 0.0411(11) Uani 1 1 d . . .
H8 H 0.6492 0.1620 0.9495 0.049 Uiso 1 1 calc R . .
C9 C 0.5737(3) 0.1347(3) 1.0286(3) 0.0520(14) Uani 1 1 d . . .
H9 H 0.5437 0.1809 1.0289 0.062 Uiso 1 1 calc R . .
C10 C 0.5554(4) 0.0788(4) 1.0750(3) 0.0663(17) Uani 1 1 d . . .
H10 H 0.5140 0.0871 1.1082 0.080 Uiso 1 1 calc R . .
C11 C 0.5968(4) 0.0112(4) 1.0734(4) 0.083(2) Uani 1 1 d . . .
H11 H 0.5826 -0.0276 1.1046 0.099 Uiso 1 1 calc R . .
C12 C 0.6593(4) -0.0011(3) 1.0265(3) 0.0614(17) Uani 1 1 d . . .
H12 H 0.6883 -0.0478 1.0254 0.074 Uiso 1 1 calc R . .
O1 O 1.05499(18) 0.04324(15) 1.02062(13) 0.0263(6) Uani 1 1 d . . .
O2 O 0.90693(17) 0.07128(16) 1.08663(14) 0.0277(6) Uani 1 1 d . . .
O3 O 0.90701(17) 0.18081(16) 1.00121(14) 0.0297(7) Uani 1 1 d . . .
O4 O 0.97444(17) 0.10311(16) 0.90445(14) 0.0289(6) Uani 1 1 d . . .
C13 C 1.1125(2) 0.0924(2) 1.0428(2) 0.0273(9) Uani 1 1 d . . .
C14 C 1.1664(3) 0.1261(2) 0.9963(2) 0.0302(10) Uani 1 1 d . . .
C15 C 1.2289(3) 0.1742(3) 1.0204(2) 0.0358(10) Uani 1 1 d . . .
H15 H 1.2652 0.1970 0.9886 0.043 Uiso 1 1 calc R . .
C16 C 1.2396(3) 0.1895(3) 1.0902(2) 0.0380(11) Uani 1 1 d . A .
C17 C 1.1859(3) 0.1549(2) 1.1355(2) 0.0342(10) Uani 1 1 d . . .
H17 H 1.1930 0.1642 1.1832 0.041 Uiso 1 1 calc R . .
C18 C 1.1221(3) 0.1072(2) 1.1136(2) 0.0292(9) Uani 1 1 d . . .
C19 C 1.3090(3) 0.2429(3) 1.1151(3) 0.0525(14) Uani 1 1 d D . .
C20 C 1.3090(9) 0.2569(9) 1.1913(4) 0.065(4) Uani 0.515(10) 1 d PD A 1
H20A H 1.2529 0.2711 1.2053 0.098 Uiso 0.515(10) 1 calc PR A 1
H20B H 1.3479 0.2978 1.2027 0.098 Uiso 0.515(10) 1 calc PR A 1
H20C H 1.3262 0.2108 1.2155 0.098 Uiso 0.515(10) 1 calc PR A 1
C21 C 1.3897(6) 0.2199(9) 1.0817(8) 0.075(5) Uani 0.515(10) 1 d PD A 1
H21A H 1.3799 0.2129 1.0323 0.113 Uiso 0.515(10) 1 calc PR A 1
H21B H 1.4097 0.1725 1.1020 0.113 Uiso 0.515(10) 1 calc PR A 1
H21C H 1.4314 0.2595 1.0891 0.113 Uiso 0.515(10) 1 calc PR A 1
C22 C 1.2915(8) 0.3217(5) 1.0798(6) 0.066(4) Uani 0.515(10) 1 d PD A 1
H22A H 1.2909 0.3155 1.0298 0.099 Uiso 0.515(10) 1 calc PR A 1
H22B H 1.3351 0.3576 1.0933 0.099 Uiso 0.515(10) 1 calc PR A 1
H22C H 1.2374 0.3409 1.0942 0.099 Uiso 0.515(10) 1 calc PR A 1
C20A C 1.3680(7) 0.1929(6) 1.1622(7) 0.072(5) Uani 0.485(10) 1 d PD A 2
H20D H 1.3358 0.1706 1.1992 0.108 Uiso 0.485(10) 1 calc PR A 2
H20E H 1.4124 0.2245 1.1820 0.108 Uiso 0.485(10) 1 calc PR A 2
H20F H 1.3925 0.1526 1.1347 0.108 Uiso 0.485(10) 1 calc PR A 2
C21A C 1.3659(10) 0.2734(10) 1.0610(6) 0.082(5) Uani 0.485(10) 1 d PD A 2
H21D H 1.3825 0.2322 1.0306 0.122 Uiso 0.485(10) 1 calc PR A 2
H21E H 1.4155 0.2953 1.0832 0.122 Uiso 0.485(10) 1 calc PR A 2
H21F H 1.3368 0.3124 1.0342 0.122 Uiso 0.485(10) 1 calc PR A 2
C22A C 1.2770(8) 0.2993(7) 1.1673(7) 0.061(4) Uani 0.485(10) 1 d PD A 2
H22D H 1.2409 0.2732 1.1996 0.092 Uiso 0.485(10) 1 calc PR A 2
H22E H 1.2453 0.3390 1.1435 0.092 Uiso 0.485(10) 1 calc PR A 2
H22F H 1.3240 0.3219 1.1925 0.092 Uiso 0.485(10) 1 calc PR A 2
C23 C 1.0612(3) 0.0742(3) 1.1640(2) 0.0320(10) Uani 1 1 d . . .
H23A H 1.0390 0.0259 1.1458 0.038 Uiso 1 1 calc R . .
H23B H 1.0903 0.0637 1.2081 0.038 Uiso 1 1 calc R . .
C24 C 0.9183(3) 0.1262(2) 1.1356(2) 0.0281(9) Uani 1 1 d . . .
C25 C 0.9911(3) 0.1278(2) 1.1756(2) 0.0295(9) Uani 1 1 d . . .
C26 C 0.9994(3) 0.1836(3) 1.2256(2) 0.0357(11) Uani 1 1 d . . .
H26 H 1.0482 0.1835 1.2539 0.043 Uiso 1 1 calc R . .
C27 C 0.9410(3) 0.2391(3) 1.2367(2) 0.0356(11) Uani 1 1 d . . .
C28 C 0.8694(3) 0.2358(3) 1.1954(2) 0.0351(10) Uani 1 1 d . . .
H28 H 0.8277 0.2731 1.2014 0.042 Uiso 1 1 calc R . .
C29 C 0.8562(3) 0.1806(2) 1.1460(2) 0.0302(10) Uani 1 1 d . . .
C30 C 0.9512(3) 0.3020(3) 1.2903(2) 0.0428(12) Uani 1 1 d . . .
C31 C 0.8872(5) 0.2916(4) 1.3455(3) 0.082(2) Uani 1 1 d . . .
H31A H 0.8952 0.3303 1.3809 0.124 Uiso 1 1 calc R . .
H31B H 0.8938 0.2414 1.3661 0.124 Uiso 1 1 calc R . .
H31C H 0.8313 0.2962 1.3252 0.124 Uiso 1 1 calc R . .
C32 C 1.0379(4) 0.3025(4) 1.3231(3) 0.080(2) Uani 1 1 d . . .
H32A H 1.0427 0.3449 1.3553 0.119 Uiso 1 1 calc R . .
H32B H 1.0795 0.3080 1.2873 0.119 Uiso 1 1 calc R . .
H32C H 1.0473 0.2550 1.3478 0.119 Uiso 1 1 calc R . .
C33 C 0.9393(4) 0.3785(3) 1.2549(3) 0.0597(16) Uani 1 1 d . . .
H33A H 0.9488 0.4191 1.2883 0.090 Uiso 1 1 calc R . .
H33B H 0.8825 0.3821 1.2362 0.090 Uiso 1 1 calc R . .
H33C H 0.9789 0.3833 1.2176 0.090 Uiso 1 1 calc R . .
C34 C 0.7775(3) 0.1823(3) 1.1029(2) 0.0319(10) Uani 1 1 d . . .
H34A H 0.7311 0.1984 1.1322 0.038 Uiso 1 1 calc R . .
H34B H 0.7653 0.1304 1.0867 0.038 Uiso 1 1 calc R . .
C35 C 0.8373(3) 0.2236(2) 0.9893(2) 0.0303(10) Uani 1 1 d . . .
C36 C 0.7803(3) 0.2341(2) 1.0412(2) 0.0316(10) Uani 1 1 d . . .
C37 C 0.7193(3) 0.2899(3) 1.0326(2) 0.0356(10) Uani 1 1 d . . .
H37 H 0.6828 0.3001 1.0693 0.043 Uiso 1 1 calc R . .
C38 C 0.7104(3) 0.3310(3) 0.9719(2) 0.0391(11) Uani 1 1 d . . .
C39 C 0.7616(3) 0.3113(3) 0.9184(2) 0.0382(11) Uani 1 1 d . . .
H39 H 0.7538 0.3358 0.8754 0.046 Uiso 1 1 calc R . .
C40 C 0.8242(3) 0.2570(3) 0.9250(2) 0.0333(10) Uani 1 1 d . . .
C41 C 0.6477(3) 0.3968(3) 0.9679(3) 0.0525(14) Uani 1 1 d . . .
C42 C 0.6770(6) 0.4586(4) 1.0146(6) 0.146(5) Uani 1 1 d . . .
H42A H 0.6939 0.4370 1.0590 0.220 Uiso 1 1 calc R . .
H42B H 0.6319 0.4949 1.0211 0.220 Uiso 1 1 calc R . .
H42C H 0.7245 0.4843 0.9942 0.220 Uiso 1 1 calc R . .
C43 C 0.5618(4) 0.3701(5) 0.9929(4) 0.098(3) Uani 1 1 d . . .
H43A H 0.5429 0.3270 0.9651 0.146 Uiso 1 1 calc R . .
H43B H 0.5216 0.4114 0.9882 0.146 Uiso 1 1 calc R . .
H43C H 0.5665 0.3549 1.0412 0.146 Uiso 1 1 calc R . .
C44 C 0.6331(5) 0.4240(4) 0.8956(4) 0.089(3) Uani 1 1 d . . .
H44A H 0.6132 0.3819 0.8670 0.133 Uiso 1 1 calc R . .
H44B H 0.6852 0.4435 0.8774 0.133 Uiso 1 1 calc R . .
H44C H 0.5913 0.4642 0.8953 0.133 Uiso 1 1 calc R . .
C45 C 0.8715(3) 0.2306(3) 0.8632(2) 0.0365(11) Uani 1 1 d . . .
H45A H 0.8546 0.1779 0.8532 0.044 Uiso 1 1 calc R . .
H45B H 0.8535 0.2618 0.8235 0.044 Uiso 1 1 calc R . .
C46 C 1.0129(3) 0.1700(2) 0.8881(2) 0.0301(10) Uani 1 1 d . . .
C47 C 0.9647(3) 0.2329(3) 0.8678(2) 0.0348(10) Uani 1 1 d . . .
C48 C 1.0053(3) 0.2992(3) 0.8498(2) 0.0409(12) Uani 1 1 d . . .
H48 H 0.9728 0.3416 0.8363 0.049 Uiso 1 1 calc R . .
C49 C 1.0919(3) 0.3061(3) 0.8506(2) 0.0408(12) Uani 1 1 d . B .
C50 C 1.1367(3) 0.2431(3) 0.8712(2) 0.0367(11) Uani 1 1 d . . .
H50 H 1.1957 0.2458 0.8717 0.044 Uiso 1 1 calc R . .
C51 C 1.0991(3) 0.1760(2) 0.8914(2) 0.0304(10) Uani 1 1 d . . .
C52 C 1.1338(4) 0.3792(3) 0.8286(3) 0.0532(14) Uani 1 1 d . . .
C53 C 1.1013(8) 0.4457(5) 0.8706(7) 0.076(4) Uani 0.640(12) 1 d P B 1
H53A H 1.1287 0.4924 0.8560 0.115 Uiso 0.640(12) 1 calc PR B 1
H53B H 1.1134 0.4370 0.9194 0.115 Uiso 0.640(12) 1 calc PR B 1
H53C H 1.0411 0.4505 0.8632 0.115 Uiso 0.640(12) 1 calc PR B 1
C54 C 1.1107(8) 0.3959(6) 0.7514(5) 0.082(4) Uani 0.640(12) 1 d P B 1
H54A H 1.1376 0.4429 0.7372 0.123 Uiso 0.640(12) 1 calc PR B 1
H54B H 1.0503 0.4012 0.7462 0.123 Uiso 0.640(12) 1 calc PR B 1
H54C H 1.1298 0.3542 0.7227 0.123 Uiso 0.640(12) 1 calc PR B 1
C55 C 1.2284(7) 0.3773(6) 0.8336(9) 0.095(6) Uani 0.640(12) 1 d P B 1
H55A H 1.2508 0.4260 0.8186 0.142 Uiso 0.640(12) 1 calc PR B 1
H55B H 1.2494 0.3370 0.8041 0.142 Uiso 0.640(12) 1 calc PR B 1
H55C H 1.2459 0.3677 0.8812 0.142 Uiso 0.640(12) 1 calc PR B 1
C53A C 1.1902(12) 0.4035(10) 0.8903(11) 0.070(6) Uani 0.360(12) 1 d P B 2
H53D H 1.2286 0.3624 0.9022 0.104 Uiso 0.360(12) 1 calc PR B 2
H53E H 1.1556 0.4150 0.9298 0.104 Uiso 0.360(12) 1 calc PR B 2
H53F H 1.2220 0.4486 0.8778 0.104 Uiso 0.360(12) 1 calc PR B 2
C54A C 1.0757(12) 0.4406(9) 0.8102(12) 0.067(6) Uani 0.360(12) 1 d P B 2
H54D H 1.1072 0.4854 0.7967 0.100 Uiso 0.360(12) 1 calc PR B 2
H54E H 1.0416 0.4529 0.8498 0.100 Uiso 0.360(12) 1 calc PR B 2
H54F H 1.0396 0.4245 0.7719 0.100 Uiso 0.360(12) 1 calc PR B 2
C55A C 1.1890(15) 0.3609(10) 0.7677(11) 0.078(7) Uani 0.360(12) 1 d P B 2
H55D H 1.2273 0.3199 0.7803 0.117 Uiso 0.360(12) 1 calc PR B 2
H55E H 1.2208 0.4059 0.7552 0.117 Uiso 0.360(12) 1 calc PR B 2
H55F H 1.1541 0.3450 0.7285 0.117 Uiso 0.360(12) 1 calc PR B 2
C56 C 1.1529(3) 0.1129(2) 0.9196(2) 0.0314(10) Uani 1 1 d . . .
H56A H 1.2070 0.1123 0.8963 0.038 Uiso 1 1 calc R . .
H56B H 1.1253 0.0636 0.9118 0.038 Uiso 1 1 calc R . .
O5 O 0.5687(3) 0.0661(2) 0.5836(3) 0.0840(15) Uani 1 1 d . . .
C57 C 0.5249(4) 0.1159(3) 0.5606(3) 0.0524(14) Uani 1 1 d . . .
C58 C 0.5467(4) 0.1965(3) 0.5662(4) 0.0761(19) Uani 1 1 d . . .
H58A H 0.4975 0.2254 0.5793 0.114 Uiso 1 1 calc R . .
H58B H 0.5663 0.2146 0.5218 0.114 Uiso 1 1 calc R . .
H58C H 0.5907 0.2030 0.6011 0.114 Uiso 1 1 calc R . .
C59 C 0.4451(5) 0.0993(4) 0.5242(4) 0.085(2) Uani 1 1 d . . .
H59A H 0.4394 0.1322 0.4839 0.127 Uiso 1 1 calc R . .
H59B H 0.3988 0.1086 0.5551 0.127 Uiso 1 1 calc R . .
H59C H 0.4444 0.0464 0.5096 0.127 Uiso 1 1 calc R . .
O6 O 1.1122(7) 0.0325(5) 0.7485(5) 0.206(4) Uani 1 1 d . . .
C60 C 1.1318(6) 0.1106(5) 0.7215(4) 0.088(2) Uani 1 1 d . . .
C61 C 1.2001(5) 0.1296(5) 0.7154(4) 0.102(3) Uani 1 1 d . . .
H61A H 1.2250 0.1018 0.6775 0.153 Uiso 1 1 calc R . .
H61B H 1.2314 0.1193 0.7580 0.153 Uiso 1 1 calc R . .
H61C H 1.2016 0.1839 0.7056 0.153 Uiso 1 1 calc R . .
C62 C 1.0619(7) 0.1552(7) 0.7017(4) 0.160(6) Uani 1 1 d . . .
H62A H 1.0486 0.1902 0.7389 0.241 Uiso 1 1 calc R . .
H62B H 1.0141 0.1222 0.6924 0.241 Uiso 1 1 calc R . .
H62C H 1.0748 0.1840 0.6603 0.241 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 O2 103.27(14) . . ?
N1 Mo1 O4 98.76(14) . . ?
O2 Mo1 O4 153.88(12) . . ?
N1 Mo1 O3 93.10(14) . . ?
O2 Mo1 O3 82.08(11) . . ?
O4 Mo1 O3 82.88(12) . . ?
N1 Mo1 O1 91.31(14) . 3_757 ?
O2 Mo1 O1 96.31(11) . 3_757 ?
O4 Mo1 O1 97.06(11) . 3_757 ?
O3 Mo1 O1 175.55(12) . 3_757 ?
N1 Mo1 O1 159.79(13) . . ?
O2 Mo1 O1 81.87(10) . . ?
O4 Mo1 O1 82.28(10) . . ?
O3 Mo1 O1 107.02(11) . . ?
O1 Mo1 O1 68.60(12) 3_757 . ?
N2 N1 Mo1 175.7(3) . . ?
N1 N2 C1 121.3(4) . . ?
N1 N2 C7 116.2(3) . . ?
C1 N2 C7 121.6(4) . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 N2 119.3(5) . . ?
C2 C1 N2 120.8(4) . . ?
C1 C2 C3 119.7(5) . . ?
C4 C3 C2 120.1(6) . . ?
C5 C4 C3 119.9(5) . . ?
C4 C5 C6 120.8(6) . . ?
C1 C6 C5 119.7(6) . . ?
C12 C7 C8 122.4(4) . . ?
C12 C7 N2 119.9(4) . . ?
C8 C7 N2 117.7(4) . . ?
C9 C8 C7 118.4(5) . . ?
C10 C9 C8 120.0(5) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C12 120.7(6) . . ?
C7 C12 C11 118.2(5) . . ?
C13 O1 Mo1 122.5(2) . 3_757 ?
C13 O1 Mo1 126.1(2) . . ?
Mo1 O1 Mo1 111.40(12) 3_757 . ?
C24 O2 Mo1 132.2(2) . . ?
C35 O3 Mo1 128.3(3) . . ?
C46 O4 Mo1 130.5(2) . . ?
O1 C13 C14 120.1(4) . . ?
O1 C13 C18 120.1(4) . . ?
C14 C13 C18 119.8(4) . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 C56 120.9(4) . . ?
C13 C14 C56 119.4(4) . . ?
C14 C15 C16 121.6(4) . . ?
C17 C16 C15 117.8(4) . . ?
C17 C16 C19 121.9(4) . . ?
C15 C16 C19 120.3(4) . . ?
C16 C17 C18 122.5(4) . . ?
C17 C18 C13 118.7(4) . . ?
C17 C18 C23 121.1(4) . . ?
C13 C18 C23 120.1(4) . . ?
C20 C19 C21A 130.0(8) . . ?
C20 C19 C21 118.9(9) . . ?
C21A C19 C21 42.4(8) . . ?
C20 C19 C22A 39.3(6) . . ?
C21A C19 C22A 116.8(10) . . ?
C21 C19 C22A 140.0(8) . . ?
C20 C19 C16 113.5(6) . . ?
C21A C19 C16 116.5(6) . . ?
C21 C19 C16 108.8(6) . . ?
C22A C19 C16 111.2(6) . . ?
C20 C19 C22 106.4(8) . . ?
C21A C19 C22 59.1(9) . . ?
C21 C19 C22 101.4(9) . . ?
C22A C19 C22 69.7(8) . . ?
C16 C19 C22 106.4(5) . . ?
C20 C19 C20A 61.9(8) . . ?
C21A C19 C20A 103.9(10) . . ?
C21 C19 C20A 65.8(9) . . ?
C22A C19 C20A 100.7(8) . . ?
C16 C19 C20A 105.3(6) . . ?
C22 C19 C20A 148.2(7) . . ?
C25 C23 C18 110.6(4) . . ?
O2 C24 C25 120.2(4) . . ?
O2 C24 C29 120.0(4) . . ?
C25 C24 C29 119.8(4) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C23 119.6(4) . . ?
C24 C25 C23 122.0(4) . . ?
C27 C26 C25 123.9(4) . . ?
C26 C27 C28 116.1(4) . . ?
C26 C27 C30 124.0(4) . . ?
C28 C27 C30 120.0(4) . . ?
C29 C28 C27 122.9(4) . . ?
C28 C29 C24 119.0(4) . . ?
C28 C29 C34 119.3(4) . . ?
C24 C29 C34 121.7(4) . . ?
C31 C30 C32 109.3(5) . . ?
C31 C30 C33 110.4(5) . . ?
C32 C30 C33 106.9(5) . . ?
C31 C30 C27 109.2(4) . . ?
C32 C30 C27 112.0(4) . . ?
C33 C30 C27 109.0(4) . . ?
C29 C34 C36 114.8(4) . . ?
O3 C35 C36 120.1(4) . . ?
O3 C35 C40 119.6(4) . . ?
C36 C35 C40 120.3(4) . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 C34 121.7(4) . . ?
C37 C36 C34 119.4(4) . . ?
C38 C37 C36 122.0(4) . . ?
C39 C38 C37 117.0(4) . . ?
C39 C38 C41 123.3(4) . . ?
C37 C38 C41 119.6(4) . . ?
C38 C39 C40 122.8(4) . . ?
C39 C40 C35 118.0(4) . . ?
C39 C40 C45 120.8(4) . . ?
C35 C40 C45 121.0(4) . . ?
C42 C41 C44 112.3(7) . . ?
C42 C41 C38 108.9(5) . . ?
C44 C41 C38 112.3(5) . . ?
C42 C41 C43 107.8(7) . . ?
C44 C41 C43 105.5(5) . . ?
C38 C41 C43 109.9(5) . . ?
C47 C45 C40 117.5(4) . . ?
O4 C46 C51 120.4(4) . . ?
O4 C46 C47 119.8(4) . . ?
C51 C46 C47 119.8(4) . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 C45 118.8(4) . . ?
C46 C47 C45 122.6(4) . . ?
C47 C48 C49 122.9(4) . . ?
C50 C49 C48 116.5(4) . . ?
C50 C49 C52 122.3(5) . . ?
C48 C49 C52 121.2(4) . . ?
C49 C50 C51 122.8(4) . . ?
C46 C51 C50 119.3(4) . . ?
C46 C51 C56 121.7(4) . . ?
C50 C51 C56 119.0(4) . . ?
C54A C52 C49 114.4(8) . . ?
C54A C52 C55 131.3(8) . . ?
C49 C52 C55 114.2(5) . . ?
C54A C52 C55A 110.0(12) . . ?
C49 C52 C55A 107.8(8) . . ?
C55 C52 C55A 56.7(10) . . ?
C54A C52 C53 48.8(9) . . ?
C49 C52 C53 110.2(5) . . ?
C55 C52 C53 109.4(8) . . ?
C55A C52 C53 141.8(8) . . ?
C54A C52 C53A 110.0(12) . . ?
C49 C52 C53A 105.8(7) . . ?
C55 C52 C53A 52.3(9) . . ?
C55A C52 C53A 108.6(14) . . ?
C53 C52 C53A 64.7(9) . . ?
C54A C52 C54 59.4(10) . . ?
C49 C52 C54 109.4(6) . . ?
C55 C52 C54 106.4(8) . . ?
C55A C52 C54 55.1(10) . . ?
C53 C52 C54 106.9(7) . . ?
C53A C52 C54 144.4(9) . . ?
C51 C56 C14 108.3(3) . . ?
O5 C57 C58 122.9(6) . . ?
O5 C57 C59 121.8(5) . . ?
C58 C57 C59 115.4(5) . . ?
C61 C60 C62 123.9(10) . . ?
C61 C60 O6 120.4(10) . . ?
C62 C60 O6 115.6(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 1.750(4) . ?
Mo1 O2 1.928(3) . ?
Mo1 O4 1.948(3) . ?
Mo1 O3 1.964(3) . ?
Mo1 O1 2.075(3) 3_757 ?
Mo1 O1 2.285(3) . ?
N1 N2 1.321(5) . ?
N2 C1 1.422(6) . ?
N2 C7 1.450(5) . ?
C1 C6 1.376(7) . ?
C1 C2 1.386(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.385(9) . ?
C4 C5 1.356(10) . ?
C5 C6 1.392(8) . ?
C7 C12 1.357(7) . ?
C7 C8 1.385(6) . ?
C8 C9 1.382(7) . ?
C9 C10 1.377(8) . ?
C10 C11 1.369(8) . ?
C11 C12 1.387(8) . ?
O1 C13 1.336(5) . ?
O1 Mo1 2.075(3) 3_757 ?
O2 C24 1.372(5) . ?
O3 C35 1.369(5) . ?
O4 C46 1.377(5) . ?
C13 C14 1.401(6) . ?
C13 C18 1.409(6) . ?
C14 C15 1.391(6) . ?
C14 C56 1.524(6) . ?
C15 C16 1.395(6) . ?
C16 C17 1.389(7) . ?
C16 C19 1.535(7) . ?
C17 C18 1.390(6) . ?
C18 C23 1.518(6) . ?
C19 C20 1.506(7) . ?
C19 C21A 1.508(8) . ?
C19 C21 1.518(8) . ?
C19 C22A 1.522(8) . ?
C19 C22 1.578(8) . ?
C19 C20A 1.580(8) . ?
C23 C25 1.494(6) . ?
C24 C25 1.395(6) . ?
C24 C29 1.405(6) . ?
C25 C26 1.394(6) . ?
C26 C27 1.378(6) . ?
C27 C28 1.393(6) . ?
C27 C30 1.534(6) . ?
C28 C29 1.385(6) . ?
C29 C34 1.508(6) . ?
C30 C31 1.515(8) . ?
C30 C32 1.524(8) . ?
C30 C33 1.529(7) . ?
C34 C36 1.514(6) . ?
C35 C36 1.390(6) . ?
C35 C40 1.399(6) . ?
C36 C37 1.400(6) . ?
C37 C38 1.394(6) . ?
C38 C39 1.387(6) . ?
C38 C41 1.541(6) . ?
C39 C40 1.397(6) . ?
C40 C45 1.510(6) . ?
C41 C42 1.493(9) . ?
C41 C44 1.503(8) . ?
C41 C43 1.548(9) . ?
C45 C47 1.502(6) . ?
C46 C51 1.391(6) . ?
C46 C47 1.408(6) . ?
C47 C48 1.391(7) . ?
C48 C49 1.397(7) . ?
C49 C50 1.384(6) . ?
C49 C52 1.523(7) . ?
C50 C51 1.394(6) . ?
C51 C56 1.511(6) . ?
C52 C54A 1.474(17) . ?
C52 C55 1.525(13) . ?
C52 C55A 1.531(18) . ?
C52 C53 1.532(11) . ?
C52 C53A 1.555(19) . ?
C52 C54 1.571(12) . ?
O5 C57 1.208(6) . ?
C57 C58 1.472(8) . ?
C57 C59 1.485(8) . ?
O6 C60 1.514(11) . ?
C60 C61 1.156(10) . ?
C60 C62 1.423(11) . ?
