#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312272.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_4312272
loop_
_publ_author_name
'Udo Radius'
'J. Attner'
_publ_contact_author_address
;Institut für Anorganische Chemie
Engesserstrasse, Gebäude 30.45
D-76128 Karlsruhe
Germany
;
_publ_contact_author_email       radius@aoc1.uni_karlsruhe.de
_publ_contact_author_fax         ' Int + 721 608 8440'
_publ_contact_author_name        'Udo Radius'
_publ_contact_author_phone       'Int + 721 608 8097'
_publ_section_title
;
 The (Calix[4]arene)chloromolybdate(IV) Anion [MoCl(Calix)]-: A Convenient
 Entry into Molybdenum Calix[4]arene Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8587
_journal_page_last               8599
_journal_paper_doi               10.1021/ic049155o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H60 Mo N2 O4'
_chemical_formula_weight         872.96
_chemical_name_common
'p-tert.Butylcalix[4]arene phenylimido molybdenum(IV)'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.450(4)
_cell_length_b                   12.621(3)
_cell_length_c                   20.521(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    203(2)
_cell_volume                     4532.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31747
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.061
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.718
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                5907
_reflns_number_total             9182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049155osi20040629_063754_6.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        4532.4(16)
_cod_database_code               4312272
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 0.77249(2) 0.17833(3) 0.894848(16) 0.02936(12) Uani 1 1 d . . .
C1 C 0.7117(2) 0.4452(4) 0.9533(2) 0.0347(10) Uani 1 1 d . . .
H1A H 0.6935 0.5163 0.9593 0.042 Uiso 1 1 calc R . .
H1B H 0.7067 0.4367 0.9046 0.042 Uiso 1 1 calc R . .
C2 C 0.9731(2) 0.2822(3) 0.9944(2) 0.0294(9) Uani 1 1 d . . .
H2A H 1.0260 0.3079 1.0096 0.035 Uiso 1 1 calc R . .
H2B H 0.9571 0.2738 0.9443 0.035 Uiso 1 1 calc R . .
C3 C 0.8547(2) -0.0806(3) 0.9880(2) 0.0273(9) Uani 1 1 d . . .
H3A H 0.8763 -0.1507 1.0032 0.033 Uiso 1 1 calc R . .
H3B H 0.8464 -0.0753 0.9385 0.033 Uiso 1 1 calc R . .
C4 C 0.5902(2) 0.0800(4) 0.9292(2) 0.0333(10) Uani 1 1 d . . .
H4A H 0.5928 0.0826 0.8823 0.040 Uiso 1 1 calc R . .
H4B H 0.5396 0.0535 0.9270 0.040 Uiso 1 1 calc R . .
N2 N 0.78860(17) 0.1846(3) 1.01168(16) 0.0263(7) Uani 1 1 d . . .
C5 C 0.7956(2) 0.1897(4) 1.0672(2) 0.0340(10) Uani 1 1 d . . .
C6 C 0.8047(5) 0.1976(8) 1.1404(3) 0.113(3) Uani 1 1 d . . .
H6A H 0.8220 0.2683 1.1566 0.170 Uiso 1 1 calc R . .
H6B H 0.8421 0.1460 1.1656 0.170 Uiso 1 1 calc R . .
H6C H 0.7561 0.1837 1.1476 0.170 Uiso 1 1 calc R . .
O1 O 0.81833(16) 0.3183(2) 0.91337(13) 0.0327(7) Uani 1 1 d . . .
C10 C 0.8450(2) 0.3721(3) 0.9737(2) 0.0297(9) Uani 1 1 d . . .
C11 C 0.7960(2) 0.4373(3) 0.9953(2) 0.0314(10) Uani 1 1 d . . .
C12 C 0.9224(2) 0.3621(3) 1.0129(2) 0.0289(9) Uani 1 1 d . . .
C13 C 0.8258(3) 0.4925(3) 1.0562(2) 0.0347(10) Uani 1 1 d . . .
H13 H 0.7930 0.5364 1.0710 0.042 Uiso 1 1 calc R . .
C14 C 0.9489(3) 0.4205(4) 1.0731(2) 0.0349(10) Uani 1 1 d . . .
H14 H 1.0009 0.4151 1.0991 0.042 Uiso 1 1 calc R . .
C15 C 0.9026(3) 0.4863(4) 1.0967(2) 0.0363(10) Uani 1 1 d . . .
C16 C 0.9329(3) 0.5497(4) 1.1631(3) 0.0496(13) Uani 1 1 d . . .
C17 C 0.9247(4) 0.6683(4) 1.1457(3) 0.0614(15) Uani 1 1 d . . .
H17A H 0.9534 0.6854 1.1149 0.092 Uiso 1 1 calc R . .
H17B H 0.9442 0.7093 1.1876 0.092 Uiso 1 1 calc R . .
H17C H 0.8712 0.6851 1.1237 0.092 Uiso 1 1 calc R . .
C18 C 0.8853(5) 0.5246(6) 1.2093(3) 0.083(2) Uani 1 1 d . . .
H18A H 0.8320 0.5400 1.1852 0.124 Uiso 1 1 calc R . .
H18B H 0.9025 0.5675 1.2506 0.124 Uiso 1 1 calc R . .
H18C H 0.8908 0.4502 1.2218 0.124 Uiso 1 1 calc R . .
C19 C 1.0170(4) 0.5285(7) 1.2006(4) 0.117(4) Uani 1 1 d . . .
H19A H 1.0234 0.4557 1.2166 0.176 Uiso 1 1 calc R . .
H19B H 1.0348 0.5760 1.2395 0.176 Uiso 1 1 calc R . .
H19C H 1.0463 0.5401 1.1695 0.176 Uiso 1 1 calc R . .
O2 O 0.87360(15) 0.1163(2) 0.92655(13) 0.0297(7) Uani 1 1 d . . .
C20 C 0.9185(2) 0.0985(3) 0.99263(19) 0.0231(9) Uani 1 1 d . . .
C21 C 0.9692(2) 0.1762(3) 1.02756(19) 0.0238(8) Uani 1 1 d . . .
C22 C 0.9115(2) 0.0030(3) 1.02471(19) 0.0232(9) Uani 1 1 d . . .
C23 C 1.0125(2) 0.1577(3) 1.0953(2) 0.0254(9) Uani 1 1 d . . .
H23 H 1.0466 0.2104 1.1190 0.031 Uiso 1 1 calc R . .
C24 C 0.9568(2) -0.0115(3) 1.09252(19) 0.0240(8) Uani 1 1 d . . .
H24 H 0.9529 -0.0757 1.1143 0.029 Uiso 1 1 calc R . .
C25 C 1.0074(2) 0.0642(3) 1.12944(19) 0.0236(8) Uani 1 1 d . . .
C26 C 1.0563(2) 0.0505(3) 1.2048(2) 0.0294(9) Uani 1 1 d . . .
C27 C 1.0517(3) -0.0629(4) 1.2300(2) 0.0460(12) Uani 1 1 d . . .
H27A H 1.0695 -0.1121 1.2020 0.069 Uiso 1 1 calc R . .
H27B H 0.9992 -0.0794 1.2262 0.069 Uiso 1 1 calc R . .
H27C H 1.0835 -0.0691 1.2775 0.069 Uiso 1 1 calc R . .
C28 C 1.0282(3) 0.1269(5) 1.2490(3) 0.0531(14) Uani 1 1 d . . .
H28A H 1.0604 0.1211 1.2965 0.080 Uiso 1 1 calc R . .
H28B H 0.9759 0.1095 1.2457 0.080 Uiso 1 1 calc R . .
H28C H 1.0302 0.1988 1.2330 0.080 Uiso 1 1 calc R . .
C29 C 1.1402(2) 0.0743(4) 1.2141(2) 0.0427(12) Uani 1 1 d . . .
H29A H 1.1605 0.0206 1.1908 0.064 Uiso 1 1 calc R . .
H29B H 1.1691 0.0742 1.2627 0.064 Uiso 1 1 calc R . .
H29C H 1.1444 0.1433 1.1947 0.064 Uiso 1 1 calc R . .
O3 O 0.72932(15) 0.0401(2) 0.90232(13) 0.0312(7) Uani 1 1 d . . .
C30 C 0.7194(2) -0.0079(3) 0.9579(2) 0.0272(9) Uani 1 1 d . . .
C31 C 0.7783(2) -0.0708(3) 1.0008(2) 0.0272(9) Uani 1 1 d . . .
C32 C 0.6510(2) 0.0048(3) 0.9720(2) 0.0290(10) Uani 1 1 d . . .
C33 C 0.7659(2) -0.1197(3) 1.0560(2) 0.0293(9) Uani 1 1 d . . .
H33 H 0.8053 -0.1613 1.0850 0.035 Uiso 1 1 calc R . .
C34 C 0.6414(2) -0.0470(4) 1.0281(2) 0.0304(10) Uani 1 1 d . . .
H34 H 0.5949 -0.0386 1.0371 0.037 Uiso 1 1 calc R . .
C35 C 0.6972(2) -0.1106(3) 1.0715(2) 0.0314(10) Uani 1 1 d . . .
C36 C 0.6881(2) -0.1677(4) 1.1340(2) 0.0452(12) Uani 1 1 d . . .
C37 C 0.6090(3) -0.1528(5) 1.1408(3) 0.0566(15) Uani 1 1 d . . .
H37A H 0.6053 -0.1928 1.1800 0.085 Uiso 1 1 calc R . .
H37B H 0.5707 -0.1778 1.0994 0.085 Uiso 1 1 calc R . .
H37C H 0.6006 -0.0782 1.1474 0.085 Uiso 1 1 calc R . .
C38 C 0.7468(4) -0.1258(8) 1.1983(3) 0.103(3) Uani 1 1 d . . .
H38A H 0.7976 -0.1353 1.1948 0.155 Uiso 1 1 calc R . .
H38B H 0.7429 -0.1643 1.2380 0.155 Uiso 1 1 calc R . .
H38C H 0.7377 -0.0511 1.2035 0.155 Uiso 1 1 calc R . .
C39 C 0.6980(5) -0.2868(6) 1.1267(5) 0.105(3) Uani 1 1 d . . .
H39A H 0.7487 -0.3010 1.1243 0.158 Uiso 1 1 calc R . .
H39B H 0.6600 -0.3120 1.0851 0.158 Uiso 1 1 calc R . .
H39C H 0.6914 -0.3231 1.1661 0.158 Uiso 1 1 calc R . .
O4 O 0.67486(15) 0.2419(3) 0.88893(14) 0.0340(7) Uani 1 1 d . . .
C40 C 0.6452(2) 0.2662(4) 0.9399(2) 0.0296(10) Uani 1 1 d . . .
C41 C 0.6008(2) 0.1905(4) 0.9593(2) 0.0306(10) Uani 1 1 d . . .
C42 C 0.6606(2) 0.3646(4) 0.9719(2) 0.0301(10) Uani 1 1 d . . .
C43 C 0.5700(2) 0.2179(4) 1.0107(2) 0.0335(10) Uani 1 1 d . . .
H43 H 0.5395 0.1681 1.0238 0.040 Uiso 1 1 calc R . .
C44 C 0.6287(2) 0.3873(4) 1.0237(2) 0.0340(10) Uani 1 1 d . . .
H44 H 0.6389 0.4533 1.0460 0.041 Uiso 1 1 calc R . .
C45 C 0.5825(2) 0.3161(4) 1.0434(2) 0.0326(9) Uani 1 1 d . . .
C46 C 0.5452(3) 0.3414(4) 1.0986(2) 0.0420(12) Uani 1 1 d . . .
C47 C 0.4594(3) 0.3414(7) 1.0659(3) 0.086(2) Uani 1 1 d . . .
H47A H 0.4424 0.2709 1.0490 0.129 Uiso 1 1 calc R . .
H47B H 0.4454 0.3912 1.0279 0.129 Uiso 1 1 calc R . .
H47C H 0.4354 0.3621 1.0997 0.129 Uiso 1 1 calc R . .
C48 C 0.5687(5) 0.2616(6) 1.1553(3) 0.089(2) Uani 1 1 d . . .
H48A H 0.5530 0.1915 1.1368 0.134 Uiso 1 1 calc R . .
H48B H 0.5445 0.2783 1.1897 0.134 Uiso 1 1 calc R . .
H48C H 0.6237 0.2633 1.1761 0.134 Uiso 1 1 calc R . .
C49 C 0.5695(5) 0.4511(6) 1.1302(4) 0.109(3) Uani 1 1 d . . .
H49A H 0.5528 0.4599 1.1702 0.163 Uiso 1 1 calc R . .
H49B H 0.5463 0.5054 1.0967 0.163 Uiso 1 1 calc R . .
H49C H 0.6247 0.4573 1.1438 0.163 Uiso 1 1 calc R . .
N1 N 0.76063(19) 0.1769(3) 0.80846(16) 0.0343(8) Uani 1 1 d . . .
C50 C 0.7527(2) 0.1829(4) 0.73957(19) 0.0303(9) Uani 1 1 d . . .
C51 C 0.7020(3) 0.1160(5) 0.6933(2) 0.0487(13) Uani 1 1 d . . .
H51 H 0.6733 0.0662 0.7089 0.058 Uiso 1 1 calc R . .
C52 C 0.6940(4) 0.1231(6) 0.6248(3) 0.078(2) Uani 1 1 d . . .
H52 H 0.6594 0.0788 0.5929 0.094 Uiso 1 1 calc R . .
C53 C 0.7363(6) 0.1944(8) 0.6031(3) 0.094(3) Uani 1 1 d . . .
H53 H 0.7315 0.1972 0.5561 0.113 Uiso 1 1 calc R . .
C54 C 0.7849(4) 0.2612(6) 0.6467(4) 0.076(2) Uani 1 1 d . . .
H54 H 0.8123 0.3113 0.6300 0.091 Uiso 1 1 calc R . .
C55 C 0.7943(3) 0.2559(4) 0.7166(3) 0.0495(13) Uani 1 1 d . . .
H55 H 0.8285 0.3016 0.7477 0.059 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 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.2703 3.0978 '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 97.88(13) . . ?
N1 Mo1 O4 97.32(14) . . ?
O2 Mo1 O4 164.80(11) . . ?
N1 Mo1 O3 98.68(16) . . ?
O2 Mo1 O3 89.18(12) . . ?
O4 Mo1 O3 88.89(12) . . ?
N1 Mo1 O1 96.69(16) . . ?
O2 Mo1 O1 89.36(12) . . ?
O4 Mo1 O1 88.52(13) . . ?
O3 Mo1 O1 164.62(11) . . ?
N1 Mo1 N2 178.64(16) . . ?
O2 Mo1 N2 82.65(11) . . ?
O4 Mo1 N2 82.15(11) . . ?
O3 Mo1 N2 82.57(12) . . ?
O1 Mo1 N2 82.06(12) . . ?
C42 C1 C11 114.8(3) . . ?
C12 C2 C21 110.8(3) . . ?
C22 C3 C31 113.1(3) . . ?
C41 C4 C32 111.3(3) . . ?
C5 N2 Mo1 178.4(4) . . ?
N2 C5 C6 179.5(6) . . ?
C10 O1 Mo1 129.9(3) . . ?
O1 C10 C11 119.9(4) . . ?
O1 C10 C12 119.1(4) . . ?
C11 C10 C12 120.9(4) . . ?
C13 C11 C10 118.1(4) . . ?
C13 C11 C1 121.4(4) . . ?
C10 C11 C1 120.5(4) . . ?
C14 C12 C10 118.1(4) . . ?
C14 C12 C2 120.6(4) . . ?
C10 C12 C2 121.0(4) . . ?
C11 C13 C15 123.2(4) . . ?
C15 C14 C12 123.2(4) . . ?
C14 C15 C13 116.5(4) . . ?
C14 C15 C16 122.4(4) . . ?
C13 C15 C16 121.1(4) . . ?
C18 C16 C19 110.3(6) . . ?
C18 C16 C15 109.1(5) . . ?
C19 C16 C15 112.7(4) . . ?
C18 C16 C17 108.3(5) . . ?
C19 C16 C17 107.5(6) . . ?
C15 C16 C17 108.9(4) . . ?
C20 O2 Mo1 128.1(2) . . ?
O2 C20 C21 119.7(4) . . ?
O2 C20 C22 119.4(4) . . ?
C21 C20 C22 120.9(4) . . ?
C23 C21 C20 118.7(4) . . ?
C23 C21 C2 120.4(4) . . ?
C20 C21 C2 120.8(4) . . ?
C24 C22 C20 117.9(4) . . ?
C24 C22 C3 120.7(4) . . ?
C20 C22 C3 121.4(4) . . ?
C21 C23 C25 122.6(4) . . ?
C25 C24 C22 123.1(4) . . ?
C24 C25 C23 116.8(4) . . ?
C24 C25 C26 123.7(4) . . ?
C23 C25 C26 119.5(4) . . ?
C28 C26 C29 108.9(4) . . ?
C28 C26 C27 109.0(4) . . ?
C29 C26 C27 107.6(4) . . ?
C28 C26 C25 109.1(3) . . ?
C29 C26 C25 110.6(3) . . ?
C27 C26 C25 111.5(4) . . ?
C30 O3 Mo1 129.5(2) . . ?
O3 C30 C32 119.8(4) . . ?
O3 C30 C31 119.8(3) . . ?
C32 C30 C31 120.5(4) . . ?
C33 C31 C30 118.2(4) . . ?
C33 C31 C3 120.8(4) . . ?
C30 C31 C3 120.9(4) . . ?
C34 C32 C30 118.8(4) . . ?
C34 C32 C4 120.7(3) . . ?
C30 C32 C4 120.3(4) . . ?
C31 C33 C35 123.2(4) . . ?
C32 C34 C35 123.0(4) . . ?
C34 C35 C33 116.3(4) . . ?
C34 C35 C36 123.8(4) . . ?
C33 C35 C36 119.9(4) . . ?
C38 C36 C37 108.6(5) . . ?
C38 C36 C35 109.2(4) . . ?
C37 C36 C35 112.5(4) . . ?
C38 C36 C39 110.8(6) . . ?
C37 C36 C39 106.2(5) . . ?
C35 C36 C39 109.6(4) . . ?
C40 O4 Mo1 129.5(2) . . ?
O4 C40 C42 119.5(4) . . ?
O4 C40 C41 118.7(4) . . ?
C42 C40 C41 121.8(4) . . ?
C43 C41 C40 117.6(4) . . ?
C43 C41 C4 120.6(4) . . ?
C40 C41 C4 121.7(4) . . ?
C40 C42 C44 118.0(4) . . ?
C40 C42 C1 122.0(4) . . ?
C44 C42 C1 119.9(4) . . ?
C41 C43 C45 122.9(4) . . ?
C45 C44 C42 122.4(4) . . ?
C44 C45 C43 117.3(4) . . ?
C44 C45 C46 122.8(4) . . ?
C43 C45 C46 119.8(4) . . ?
C48 C46 C47 110.5(5) . . ?
C48 C46 C45 110.3(4) . . ?
C47 C46 C45 108.9(4) . . ?
C48 C46 C49 107.7(6) . . ?
C47 C46 C49 108.2(6) . . ?
C45 C46 C49 111.2(4) . . ?
C50 N1 Mo1 176.1(4) . . ?
C55 C50 N1 119.9(4) . . ?
C55 C50 C51 120.1(4) . . ?
N1 C50 C51 119.9(4) . . ?
C52 C51 C50 119.5(6) . . ?
C53 C52 C51 119.7(7) . . ?
C54 C53 C52 122.0(6) . . ?
C53 C54 C55 119.7(6) . . ?
C50 C55 C54 119.0(6) . . ?
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 1.716(3) . ?
Mo1 O2 1.936(3) . ?
Mo1 O4 1.940(3) . ?
Mo1 O3 1.944(3) . ?
Mo1 O1 1.944(3) . ?
Mo1 N2 2.322(3) . ?
C1 C42 1.515(6) . ?
C1 C11 1.524(6) . ?
C2 C12 1.505(5) . ?
C2 C21 1.514(6) . ?
C3 C22 1.509(6) . ?
C3 C31 1.518(5) . ?
C4 C41 1.513(6) . ?
C4 C32 1.518(6) . ?
N2 C5 1.107(5) . ?
C5 C6 1.461(7) . ?
O1 C10 1.360(5) . ?
C10 C11 1.395(6) . ?
C10 C12 1.405(6) . ?
C11 C13 1.384(6) . ?
C12 C14 1.387(6) . ?
C13 C15 1.400(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.526(7) . ?
C16 C18 1.517(8) . ?
C16 C19 1.520(8) . ?
C16 C17 1.535(8) . ?
O2 C20 1.365(5) . ?
C20 C21 1.387(6) . ?
C20 C22 1.400(6) . ?
C21 C23 1.386(5) . ?
C22 C24 1.390(5) . ?
C23 C25 1.391(5) . ?
C24 C25 1.382(6) . ?
C25 C26 1.534(5) . ?
C26 C28 1.523(6) . ?
C26 C29 1.530(6) . ?
C26 C27 1.533(6) . ?
O3 C30 1.354(5) . ?
C30 C32 1.391(5) . ?
C30 C31 1.406(6) . ?
C31 C33 1.372(6) . ?
C32 C34 1.383(6) . ?
C33 C35 1.404(5) . ?
C34 C35 1.385(6) . ?
C35 C36 1.527(6) . ?
C36 C38 1.514(8) . ?
C36 C37 1.521(6) . ?
C36 C39 1.527(9) . ?
O4 C40 1.360(4) . ?
C40 C42 1.391(6) . ?
C40 C41 1.397(6) . ?
C41 C43 1.388(6) . ?
C42 C44 1.399(6) . ?
C43 C45 1.393(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.533(6) . ?
C46 C48 1.495(8) . ?
C46 C47 1.511(8) . ?
C46 C49 1.535(9) . ?
N1 C50 1.376(5) . ?
C50 C55 1.374(7) . ?
C50 C51 1.388(7) . ?
C51 C52 1.370(8) . ?
C52 C53 1.354(11) . ?
C53 C54 1.345(11) . ?
C54 C55 1.391(8) . ?
