#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312270.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_4312270
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            'C51 H60 Mo N2 O4'
_chemical_formula_weight         860.95
_chemical_name_common
'p-tert.Butylcalix[4]arene pyridine 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                 109.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.024(4)
_cell_length_b                   12.263(3)
_cell_length_c                   20.140(4)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      3.3
_cell_volume                     4419.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE SADI IV'
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8245
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7585
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+25.4024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                5240
_reflns_number_total             7822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049155osi20040629_063754_4.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        4419.7(15)
_cod_database_code               4312270
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 0.77463(3) 0.19031(5) 0.89087(3) 0.02322(15) Uani 1 1 d . . .
C1 C 0.9721(3) 0.2911(5) 0.9850(3) 0.0258(14) Uani 1 1 d . . .
H1A H 1.0241 0.3160 1.0010 0.031 Uiso 1 1 calc R . .
H1B H 0.9550 0.2831 0.9336 0.031 Uiso 1 1 calc R . .
C2 C 0.8500(3) -0.0812(5) 0.9753(3) 0.0246(14) Uani 1 1 d . . .
H2A H 0.8422 -0.0762 0.9248 0.030 Uiso 1 1 calc R . .
H2B H 0.8704 -0.1536 0.9914 0.030 Uiso 1 1 calc R . .
C3 C 0.5926(3) 0.0920(6) 0.9116(3) 0.0323(16) Uani 1 1 d . . .
H3A H 0.5953 0.0970 0.8640 0.039 Uiso 1 1 calc R . .
H3B H 0.5425 0.0662 0.9075 0.039 Uiso 1 1 calc R . .
C4 C 0.7182(3) 0.4659(5) 0.9462(3) 0.0280(15) Uani 1 1 d . . .
H4A H 0.7018 0.5390 0.9542 0.034 Uiso 1 1 calc R . .
H4B H 0.7112 0.4599 0.8959 0.034 Uiso 1 1 calc R . .
O1 O 0.8201(2) 0.3369(3) 0.9005(2) 0.0266(10) Uani 1 1 d . . .
C10 C 0.8486(3) 0.3901(5) 0.9638(3) 0.0258(14) Uani 1 1 d . . .
C11 C 0.8017(4) 0.4551(5) 0.9883(3) 0.0248(14) Uani 1 1 d . . .
C12 C 0.9240(3) 0.3745(5) 1.0052(3) 0.0213(13) Uani 1 1 d . . .
C13 C 0.8328(4) 0.5072(5) 1.0528(3) 0.0284(15) Uani 1 1 d . . .
H13 H 0.8017 0.5515 1.0691 0.034 Uiso 1 1 calc R . .
C14 C 0.9521(4) 0.4305(5) 1.0689(3) 0.0267(14) Uani 1 1 d . . .
H14 H 1.0030 0.4227 1.0956 0.032 Uiso 1 1 calc R . .
C15 C 0.9084(4) 0.4971(5) 1.0949(3) 0.0309(15) Uani 1 1 d . . .
C16 C 0.9398(4) 0.5538(6) 1.1669(3) 0.0346(16) Uani 1 1 d . . .
C17 C 0.9286(4) 0.6777(6) 1.1562(4) 0.0450(19) Uani 1 1 d . . .
H17A H 0.9569 0.7040 1.1274 0.068 Uiso 1 1 calc R . .
H17B H 0.9460 0.7140 1.2017 0.068 Uiso 1 1 calc R . .
H17C H 0.8760 0.6934 1.1328 0.068 Uiso 1 1 calc R . .
C18 C 0.8976(5) 0.5139(7) 1.2150(4) 0.061(3) Uani 1 1 d . . .
H18A H 0.8446 0.5284 1.1926 0.091 Uiso 1 1 calc R . .
H18B H 0.9160 0.5519 1.2598 0.091 Uiso 1 1 calc R . .
H18C H 0.9054 0.4361 1.2228 0.091 Uiso 1 1 calc R . .
C19 C 1.0234(5) 0.5334(7) 1.2029(4) 0.064(3) Uani 1 1 d . . .
H19A H 1.0321 0.4561 1.2127 0.096 Uiso 1 1 calc R . .
H19B H 1.0412 0.5740 1.2469 0.096 Uiso 1 1 calc R . .
H19C H 1.0501 0.5571 1.1721 0.096 Uiso 1 1 calc R . .
O2 O 0.8730(2) 0.1222(4) 0.9131(2) 0.0249(10) Uani 1 1 d . . .
C20 C 0.9173(3) 0.1026(5) 0.9819(3) 0.0209(13) Uani 1 1 d . . .
C21 C 0.9670(3) 0.1811(6) 1.0192(3) 0.0234(13) Uani 1 1 d . . .
C22 C 0.9076(3) 0.0051(5) 1.0145(3) 0.0241(14) Uani 1 1 d . . .
C23 C 1.0085(3) 0.1623(5) 1.0898(3) 0.0237(14) Uani 1 1 d . . .
H23 H 1.0427 0.2156 1.1150 0.028 Uiso 1 1 calc R . .
C24 C 0.9505(3) -0.0107(5) 1.0855(3) 0.0225(13) Uani 1 1 d . . .
H24 H 0.9450 -0.0762 1.1075 0.027 Uiso 1 1 calc R . .
C25 C 1.0009(3) 0.0664(5) 1.1247(3) 0.0242(14) Uani 1 1 d . . .
C26 C 1.0467(3) 0.0519(5) 1.2037(3) 0.0252(14) Uani 1 1 d . . .
C27 C 1.1298(3) 0.0783(6) 1.2176(3) 0.0367(17) Uani 1 1 d . . .
H27A H 1.1348 0.1544 1.2068 0.055 Uiso 1 1 calc R . .
H27B H 1.1485 0.0326 1.1879 0.055 Uiso 1 1 calc R . .
H27C H 1.1584 0.0646 1.2668 0.055 Uiso 1 1 calc R . .
C28 C 1.0425(4) -0.0648(6) 1.2291(4) 0.046(2) Uani 1 1 d . . .
H28A H 1.0748 -0.0717 1.2779 0.069 Uiso 1 1 calc R . .
H28B H 1.0585 -0.1153 1.2001 0.069 Uiso 1 1 calc R . .
H28C H 0.9914 -0.0812 1.2254 0.069 Uiso 1 1 calc R . .
C29 C 1.0172(4) 0.1299(7) 1.2472(4) 0.043(2) Uani 1 1 d . . .
H29A H 1.0206 0.2043 1.2322 0.065 Uiso 1 1 calc R . .
H29B H 1.0468 0.1224 1.2968 0.065 Uiso 1 1 calc R . .
H29C H 0.9655 0.1126 1.2403 0.065 Uiso 1 1 calc R . .
O3 O 0.7279(2) 0.0450(4) 0.8843(2) 0.0263(10) Uani 1 1 d . . .
C30 C 0.7174(4) -0.0042(5) 0.9408(3) 0.0274(15) Uani 1 1 d . . .
C31 C 0.7747(3) -0.0699(5) 0.9859(3) 0.0247(14) Uani 1 1 d . . .
C32 C 0.6507(3) 0.0109(6) 0.9550(3) 0.0264(15) Uani 1 1 d . . .
C33 C 0.7629(3) -0.1181(5) 1.0434(3) 0.0259(14) Uani 1 1 d . . .
H33 H 0.8015 -0.1605 1.0741 0.031 Uiso 1 1 calc R . .
C34 C 0.6414(3) -0.0397(5) 1.0129(3) 0.0290(15) Uani 1 1 d . . .
H34 H 0.5966 -0.0287 1.0220 0.035 Uiso 1 1 calc R . .
C35 C 0.6968(3) -0.1069(6) 1.0584(3) 0.0284(15) Uani 1 1 d . . .
C36 C 0.6884(4) -0.1595(6) 1.1246(4) 0.0348(17) Uani 1 1 d . . .
C37 C 0.6097(4) -0.1467(7) 1.1275(4) 0.050(2) Uani 1 1 d . . .
H37A H 0.5987 -0.0699 1.1301 0.075 Uiso 1 1 calc R . .
H37B H 0.6065 -0.1839 1.1689 0.075 Uiso 1 1 calc R . .
H37C H 0.5738 -0.1782 1.0854 0.075 Uiso 1 1 calc R . .
C38 C 0.7437(5) -0.1072(10) 1.1905(4) 0.077(3) Uani 1 1 d . . .
H38A H 0.7943 -0.1189 1.1909 0.115 Uiso 1 1 calc R . .
H38B H 0.7381 -0.1400 1.2323 0.115 Uiso 1 1 calc R . .
H38C H 0.7340 -0.0295 1.1903 0.115 Uiso 1 1 calc R . .
C39 C 0.7035(6) -0.2819(8) 1.1249(6) 0.081(4) Uani 1 1 d . . .
H39A H 0.6689 -0.3147 1.0826 0.122 Uiso 1 1 calc R . .
H39B H 0.6969 -0.3148 1.1661 0.122 Uiso 1 1 calc R . .
H39C H 0.7543 -0.2939 1.1261 0.122 Uiso 1 1 calc R . .
O4 O 0.6766(2) 0.2599(4) 0.8745(2) 0.0289(10) Uani 1 1 d . . .
C40 C 0.6497(3) 0.2830(5) 0.9276(3) 0.0258(15) Uani 1 1 d . . .
C41 C 0.6055(3) 0.2042(6) 0.9458(3) 0.0295(15) Uani 1 1 d . . .
C42 C 0.6677(3) 0.3820(5) 0.9640(3) 0.0253(14) Uani 1 1 d . . .
C43 C 0.5786(4) 0.2289(6) 1.0009(3) 0.0300(15) Uani 1 1 d . . .
H43 H 0.5488 0.1773 1.0135 0.036 Uiso 1 1 calc R . .
C44 C 0.6395(4) 0.4020(6) 1.0190(3) 0.0306(16) Uani 1 1 d . . .
H44 H 0.6516 0.4681 1.0440 0.037 Uiso 1 1 calc R . .
C45 C 0.5945(4) 0.3274(6) 1.0378(3) 0.0332(17) Uani 1 1 d . . .
C46 C 0.5625(4) 0.3508(6) 1.0975(4) 0.0383(18) Uani 1 1 d . . .
C47 C 0.4772(5) 0.3460(10) 1.0676(5) 0.079(3) Uani 1 1 d . . .
H47A H 0.4572 0.3573 1.1054 0.118 Uiso 1 1 calc R . .
H47B H 0.4616 0.2752 1.0463 0.118 Uiso 1 1 calc R . .
H47C H 0.4587 0.4025 1.0322 0.118 Uiso 1 1 calc R . .
C48 C 0.5905(6) 0.2615(8) 1.1537(4) 0.072(3) Uani 1 1 d . . .
H48A H 0.6447 0.2607 1.1711 0.108 Uiso 1 1 calc R . .
H48B H 0.5720 0.1912 1.1331 0.108 Uiso 1 1 calc R . .
H48C H 0.5726 0.2762 1.1925 0.108 Uiso 1 1 calc R . .
C49 C 0.5865(6) 0.4602(8) 1.1329(5) 0.081(3) Uani 1 1 d . . .
H49A H 0.5705 0.4660 1.1737 0.121 Uiso 1 1 calc R . .
H49B H 0.5639 0.5182 1.0999 0.121 Uiso 1 1 calc R . .
H49C H 0.6405 0.4664 1.1479 0.121 Uiso 1 1 calc R . .
N1 N 0.7581(3) 0.1897(5) 0.7796(2) 0.0256(11) Uani 1 1 d . . .
C50 C 0.7115(4) 0.1186(6) 0.7359(3) 0.0344(17) Uani 1 1 d . . .
H50 H 0.6869 0.0673 0.7549 0.041 Uiso 1 1 calc R . .
C51 C 0.6978(5) 0.1173(7) 0.6640(4) 0.048(2) Uani 1 1 d . . .
H51 H 0.6649 0.0659 0.6348 0.057 Uiso 1 1 calc R . .
C52 C 0.7336(4) 0.1930(7) 0.6359(4) 0.047(2) Uani 1 1 d . . .
H52 H 0.7254 0.1938 0.5871 0.057 Uiso 1 1 calc R . .
C53 C 0.7812(4) 0.2670(7) 0.6799(4) 0.0437(19) Uani 1 1 d . . .
H53 H 0.8056 0.3196 0.6617 0.052 Uiso 1 1 calc R . .
C54 C 0.7926(4) 0.2628(6) 0.7515(3) 0.0346(17) Uani 1 1 d . . .
H54 H 0.8258 0.3129 0.7816 0.042 Uiso 1 1 calc R . .
N2 N 0.7906(3) 0.1931(5) 1.0021(2) 0.0234(11) Uani 1 1 d . . .
C55 C 0.7969(3) 0.1985(6) 1.0602(3) 0.0284(14) Uani 1 1 d . . .
C56 C 0.8057(5) 0.2061(9) 1.1341(4) 0.075(3) Uani 1 1 d . . .
H56A H 0.8583 0.2143 1.1616 0.112 Uiso 1 1 calc R . .
H56B H 0.7866 0.1404 1.1486 0.112 Uiso 1 1 calc R . .
H56C H 0.7783 0.2688 1.1416 0.112 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
O2 Mo1 O4 176.61(17) . . ?
O2 Mo1 O3 90.24(18) . . ?
O4 Mo1 O3 90.02(18) . . ?
O2 Mo1 O1 90.75(18) . . ?
O4 Mo1 O1 88.88(18) . . ?
O3 Mo1 O1 177.81(17) . . ?
O2 Mo1 N1 91.54(17) . . ?
O4 Mo1 N1 91.83(18) . . ?
O3 Mo1 N1 91.4(2) . . ?
O1 Mo1 N1 90.57(19) . . ?
O2 Mo1 N2 89.00(17) . . ?
O4 Mo1 N2 87.62(17) . . ?
O3 Mo1 N2 89.15(19) . . ?
O1 Mo1 N2 88.92(19) . . ?
N1 Mo1 N2 179.3(2) . . ?
C12 C1 C21 109.7(5) . . ?
C31 C2 C22 114.0(5) . . ?
C41 C3 C32 111.0(5) . . ?
C42 C4 C11 115.3(5) . . ?
C10 O1 Mo1 123.1(4) . . ?
O1 C10 C11 119.9(6) . . ?
O1 C10 C12 119.3(5) . . ?
C11 C10 C12 120.7(6) . . ?
C13 C11 C10 118.1(6) . . ?
C13 C11 C4 120.7(6) . . ?
C10 C11 C4 121.2(6) . . ?
C14 C12 C10 118.3(6) . . ?
C14 C12 C1 120.1(5) . . ?
C10 C12 C1 121.4(5) . . ?
C11 C13 C15 123.2(6) . . ?
C15 C14 C12 123.1(6) . . ?
C14 C15 C13 116.5(6) . . ?
C14 C15 C16 122.2(6) . . ?
C13 C15 C16 121.3(6) . . ?
C19 C16 C18 109.4(7) . . ?
C19 C16 C15 112.4(6) . . ?
C18 C16 C15 109.5(6) . . ?
C19 C16 C17 107.4(6) . . ?
C18 C16 C17 109.1(6) . . ?
C15 C16 C17 108.9(6) . . ?
C20 O2 Mo1 121.1(3) . . ?
O2 C20 C21 119.9(6) . . ?
O2 C20 C22 119.0(5) . . ?
C21 C20 C22 121.0(5) . . ?
C20 C21 C23 119.1(6) . . ?
C20 C21 C1 120.4(5) . . ?
C23 C21 C1 120.3(6) . . ?
C24 C22 C20 118.1(6) . . ?
C24 C22 C2 119.8(6) . . ?
C20 C22 C2 122.1(5) . . ?
C21 C23 C25 122.1(6) . . ?
C25 C24 C22 122.5(6) . . ?
C24 C25 C23 117.1(6) . . ?
C24 C25 C26 123.2(6) . . ?
C23 C25 C26 119.7(5) . . ?
C29 C26 C28 108.8(6) . . ?
C29 C26 C27 108.5(5) . . ?
C28 C26 C27 107.6(6) . . ?
C29 C26 C25 109.3(5) . . ?
C28 C26 C25 112.1(5) . . ?
C27 C26 C25 110.3(5) . . ?
C30 O3 Mo1 122.3(4) . . ?
O3 C30 C32 120.7(6) . . ?
O3 C30 C31 119.4(6) . . ?
C32 C30 C31 119.9(6) . . ?
C33 C31 C30 118.2(6) . . ?
C33 C31 C2 120.3(5) . . ?
C30 C31 C2 121.3(6) . . ?
C34 C32 C30 119.7(6) . . ?
C34 C32 C3 120.0(6) . . ?
C30 C32 C3 120.0(6) . . ?
C31 C33 C35 123.5(6) . . ?
C32 C34 C35 122.1(6) . . ?
C33 C35 C34 116.5(6) . . ?
C33 C35 C36 120.8(6) . . ?
C34 C35 C36 122.5(6) . . ?
C37 C36 C39 106.6(7) . . ?
C37 C36 C38 108.6(7) . . ?
C39 C36 C38 109.6(8) . . ?
C37 C36 C35 112.5(6) . . ?
C39 C36 C35 110.0(6) . . ?
C38 C36 C35 109.5(6) . . ?
C40 O4 Mo1 123.0(3) . . ?
O4 C40 C42 120.1(6) . . ?
O4 C40 C41 118.6(6) . . ?
C42 C40 C41 121.3(6) . . ?
C43 C41 C40 117.9(6) . . ?
C43 C41 C3 120.5(6) . . ?
C40 C41 C3 121.4(6) . . ?
C40 C42 C44 118.3(6) . . ?
C40 C42 C4 121.5(6) . . ?
C44 C42 C4 120.3(6) . . ?
C45 C43 C41 122.3(6) . . ?
C45 C44 C42 122.2(7) . . ?
C44 C45 C43 117.9(6) . . ?
C44 C45 C46 122.0(7) . . ?
C43 C45 C46 120.1(6) . . ?
C49 C46 C47 109.2(8) . . ?
C49 C46 C48 108.1(7) . . ?
C47 C46 C48 108.6(7) . . ?
C49 C46 C45 113.3(6) . . ?
C47 C46 C45 109.4(6) . . ?
C48 C46 C45 108.1(6) . . ?
C50 N1 C54 117.8(6) . . ?
C50 N1 Mo1 121.1(5) . . ?
C54 N1 Mo1 121.0(4) . . ?
N1 C50 C51 122.9(7) . . ?
C52 C51 C50 118.6(8) . . ?
C53 C52 C51 119.2(7) . . ?
C52 C53 C54 119.0(7) . . ?
N1 C54 C53 122.4(7) . . ?
C55 N2 Mo1 176.9(5) . . ?
N2 C55 C56 179.3(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 O2 1.957(4) . ?
Mo1 O4 1.974(4) . ?
Mo1 O3 1.975(5) . ?
Mo1 O1 1.976(4) . ?
Mo1 N1 2.155(5) . ?
Mo1 N2 2.157(5) . ?
C1 C12 1.516(8) . ?
C1 C21 1.532(9) . ?
C2 C31 1.525(8) . ?
C2 C22 1.534(9) . ?
C3 C41 1.521(9) . ?
C3 C32 1.523(9) . ?
C4 C42 1.531(9) . ?
C4 C11 1.532(8) . ?
O1 C10 1.370(7) . ?
C10 C11 1.404(9) . ?
C10 C12 1.405(8) . ?
C11 C13 1.387(9) . ?
C12 C14 1.393(8) . ?
C13 C15 1.406(9) . ?
C14 C15 1.387(9) . ?
C15 C16 1.535(9) . ?
C16 C19 1.529(10) . ?
C16 C18 1.531(10) . ?
C16 C17 1.540(10) . ?
O2 C20 1.378(7) . ?
C20 C21 1.379(9) . ?
C20 C22 1.406(9) . ?
C21 C23 1.392(8) . ?
C22 C24 1.399(8) . ?
C23 C25 1.401(9) . ?
C24 C25 1.387(8) . ?
C25 C26 1.544(8) . ?
C26 C29 1.527(9) . ?
C26 C28 1.530(10) . ?
C26 C27 1.544(9) . ?
O3 C30 1.361(7) . ?
C30 C32 1.402(8) . ?
C30 C31 1.411(9) . ?
C31 C33 1.385(9) . ?
C32 C34 1.384(9) . ?
C33 C35 1.396(8) . ?
C34 C35 1.406(9) . ?
C35 C36 1.536(9) . ?
C36 C37 1.527(9) . ?
C36 C39 1.528(11) . ?
C36 C38 1.528(10) . ?
O4 C40 1.363(7) . ?
C40 C42 1.400(9) . ?
C40 C41 1.408(9) . ?
C41 C43 1.405(9) . ?
C42 C44 1.406(9) . ?
C43 C45 1.396(10) . ?
C44 C45 1.390(10) . ?
C45 C46 1.548(9) . ?
C46 C49 1.515(12) . ?
C46 C47 1.529(11) . ?
C46 C48 1.536(11) . ?
N1 C50 1.338(8) . ?
N1 C54 1.345(9) . ?
C50 C51 1.382(9) . ?
C51 C52 1.380(11) . ?
C52 C53 1.373(11) . ?
C53 C54 1.384(9) . ?
N2 C55 1.135(7) . ?
C55 C56 1.443(9) . ?
