#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313911.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_4313911
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, P.O. Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Trapping Tetramethoxyzincate and -cobaltate(II) between Mo₂⁴⁺ Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4619
_journal_page_last               4623
_journal_paper_doi               10.1021/ic034167f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2Zn(OCH3)4,3.83(CH2Cl2)'
_chemical_formula_sum            'C97.83 H109.66 Cl7.66 Mo4 N12 O16 Zn'
_chemical_formula_weight         2430.10
_chemical_name_common            '[Mo2(DAniF)3]2Zn(OCH3)4,3.83(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_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                90.3320(10)
_cell_angle_beta                 102.8970(10)
_cell_angle_gamma                104.1180(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8172(9)
_cell_length_b                   15.2262(10)
_cell_length_c                   27.3189(18)
_cell_measurement_reflns_used    13666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4965
_cell_measurement_theta_min      2.299
_cell_volume                     5422.2(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22749
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2474
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         14053
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0473
_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)+(0.0623P)²+10.4622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                10671
_reflns_number_total             14053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034167fsi20030214_020632_2.cif
_cod_data_source_block           cmpd1
_cod_database_code               4313911
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 1.77670(4) 0.08606(3) 0.149997(18) 0.03311(15) Uani 1 1 d . A .
Mo2 Mo 1.85318(4) 0.21252(3) 0.128183(18) 0.03256(15) Uani 1 1 d . A .
Mo3 Mo 2.02041(4) 0.25072(4) 0.383355(19) 0.03606(16) Uani 1 1 d . . .
Mo4 Mo 1.88649(4) 0.29784(4) 0.375512(19) 0.03821(16) Uani 1 1 d . . .
Zn1 Zn 1.89183(6) 0.21975(5) 0.25851(3) 0.0393(2) Uani 1 1 d . . .
N2 N 1.9938(4) 0.1730(3) 0.13545(16) 0.0295(11) Uani 1 1 d . . .
N1 N 1.9121(4) 0.0346(3) 0.15856(17) 0.0347(12) Uani 1 1 d . . .
N6 N 1.7232(4) 0.2692(3) 0.12164(17) 0.0365(12) Uani 1 1 d . . .
N5 N 1.6386(4) 0.1326(3) 0.14583(17) 0.0347(12) Uani 1 1 d . . .
N4 N 1.8016(4) 0.1666(3) 0.05029(17) 0.0360(12) Uani 1 1 d . . .
N3 N 1.7175(4) 0.0311(3) 0.07434(17) 0.0383(12) Uani 1 1 d . . .
N7 N 2.1116(4) 0.3826(3) 0.37385(18) 0.0386(12) Uani 1 1 d . . .
N8 N 1.9656(4) 0.4332(3) 0.36197(18) 0.0393(12) Uani 1 1 d . . .
N9 N 2.0586(4) 0.2712(3) 0.46406(18) 0.0417(13) Uani 1 1 d . . .
N10 N 1.9168(4) 0.3274(4) 0.45412(19) 0.0467(14) Uani 1 1 d . . .
N11 N 1.9383(4) 0.1131(3) 0.38941(18) 0.0378(12) Uani 1 1 d . . .
N12 N 1.7927(4) 0.1639(4) 0.38372(19) 0.0423(13) Uani 1 1 d . . .
O6 O 2.3403(4) 0.3847(4) 0.0806(2) 0.0821(17) Uani 1 1 d . . .
O10 O 1.7311(4) 0.6337(3) 0.0849(2) 0.0651(14) Uani 1 1 d . . .
O9 O 1.2684(5) -0.0975(4) 0.1675(2) 0.0920(19) Uani 1 1 d . . .
O8 O 1.8469(4) 0.4060(4) -0.1017(2) 0.096(2) Uani 1 1 d . . .
O7 O 1.4861(4) -0.3297(3) 0.03708(19) 0.0620(13) Uani 1 1 d . . .
O11 O 2.5271(6) 0.4541(9) 0.3682(5) 0.179(5) Uani 1 1 d . . .
O12 O 1.7800(4) 0.7176(3) 0.30962(19) 0.0663(14) Uani 1 1 d . . .
O13 O 2.3960(5) 0.1881(5) 0.5922(3) 0.104(2) Uani 1 1 d . . .
O14A O 1.5945(10) 0.4316(6) 0.5126(6) 0.068(5) Uiso 0.56(3) 1 d P A 1
O14B O 1.6301(14) 0.4325(9) 0.5402(9) 0.076(7) Uiso 0.44(3) 1 d P A 2
O15 O 2.1377(5) -0.1660(4) 0.4172(2) 0.0757(16) Uani 1 1 d . . .
O16 O 1.3654(5) 0.0828(5) 0.3602(4) 0.130(3) Uani 1 1 d . . .
O3 O 2.0165(3) 0.2141(3) 0.30673(14) 0.0417(10) Uani 1 1 d . . .
O4 O 1.8191(3) 0.2792(3) 0.29646(14) 0.0400(10) Uani 1 1 d . . .
O2 O 1.9189(3) 0.2866(2) 0.19982(14) 0.0390(10) Uani 1 1 d . . .
O1 O 1.8061(3) 0.1018(3) 0.22938(14) 0.0404(10) Uani 1 1 d . . .
C13 C 2.0834(5) 0.2259(4) 0.1230(2) 0.0351(14) Uani 1 1 d . . .
C14 C 2.1396(6) 0.1914(5) 0.0951(3) 0.062(2) Uani 1 1 d . B .
H14A H 2.1195 0.1301 0.0847 0.075 Uiso 1 1 calc R . .
C15 C 2.2239(7) 0.2455(5) 0.0825(3) 0.076(3) Uani 1 1 d . . .
H15A H 2.2612 0.2199 0.0646 0.091 Uiso 1 1 calc R B .
C16 C 2.2544(6) 0.3364(5) 0.0958(3) 0.0577(19) Uani 1 1 d . B .
C17 C 2.1993(6) 0.3729(5) 0.1225(3) 0.062(2) Uani 1 1 d . . .
H17A H 2.2183 0.4348 0.1316 0.075 Uiso 1 1 calc R B .
C18 C 2.1147(6) 0.3170(5) 0.1361(3) 0.0566(19) Uani 1 1 d . B .
H18A H 2.0783 0.3424 0.1546 0.068 Uiso 1 1 calc R . .
C19A C 2.3846(17) 0.4731(13) 0.0992(10) 0.069(6) Uani 0.61(6) 1 d P B 1
H19A H 2.4462 0.4757 0.1244 0.104 Uiso 0.61(6) 1 calc PR B 1
H19B H 2.3375 0.4956 0.1137 0.104 Uiso 0.61(6) 1 calc PR B 1
H19C H 2.4011 0.5098 0.0722 0.104 Uiso 0.61(6) 1 calc PR B 1
C19B C 2.352(3) 0.492(2) 0.0855(13) 0.069(10) Uiso 0.39(6) 1 d P B 2
C12 C 1.9962(5) 0.0902(4) 0.1498(2) 0.0386(15) Uani 1 1 d . . .
H12A H 2.0563 0.0711 0.1537 0.046 Uiso 1 1 calc R . .
C9 C 1.9275(5) -0.0495(4) 0.1785(2) 0.0400(15) Uani 1 1 d . C .
C8 C 1.8583(5) -0.1315(4) 0.1616(2) 0.0507(17) Uani 1 1 d . . .
H8A H 1.7983 -0.1321 0.1378 0.061 Uiso 1 1 calc R . .
C7 C 1.8749(6) -0.2132(5) 0.1789(3) 0.058(2) Uani 1 1 d . C .
H7A H 1.8270 -0.2675 0.1666 0.070 Uiso 1 1 calc R . .
C6 C 1.9622(7) -0.2134(4) 0.2142(3) 0.056(2) Uani 1 1 d . . .
C11 C 2.0324(6) -0.1327(5) 0.2334(3) 0.060(2) Uani 1 1 d . C .
H11A H 2.0914 -0.1329 0.2577 0.072 Uiso 1 1 calc R . .
C10 C 2.0142(5) -0.0517(4) 0.2161(2) 0.0508(17) Uani 1 1 d . . .
H10A H 2.0606 0.0026 0.2298 0.061 Uiso 1 1 calc R C .
O5 O 1.9906(4) -0.2901(4) 0.2341(2) 0.0787(16) Uiso 1 1 d . C 1
C5 C 1.9238(7) -0.3741(6) 0.2158(3) 0.088(3) Uiso 1 1 d . C 1
H5A H 1.9509 -0.4216 0.2321 0.131 Uiso 1 1 calc R C 1
H5B H 1.9167 -0.3815 0.1802 0.131 Uiso 1 1 calc R C 1
H5C H 1.8579 -0.3770 0.2226 0.131 Uiso 1 1 calc R C 1
C43 C 1.7239(5) 0.3618(4) 0.1118(2) 0.0409(15) Uani 1 1 d . . .
C44 C 1.7773(5) 0.4053(4) 0.0779(2) 0.0462(16) Uani 1 1 d . . .
H44A H 1.8113 0.3734 0.0614 0.055 Uiso 1 1 calc R . .
C45 C 1.7817(5) 0.4955(4) 0.0677(3) 0.0482(17) Uani 1 1 d . . .
H45A H 1.8184 0.5229 0.0448 0.058 Uiso 1 1 calc R . .
C46 C 1.7317(5) 0.5445(4) 0.0917(3) 0.0503(17) Uani 1 1 d . . .
C47 C 1.6791(6) 0.5026(5) 0.1260(3) 0.059(2) Uani 1 1 d . . .
H47A H 1.6455 0.5351 0.1424 0.071 Uiso 1 1 calc R . .
C48 C 1.6754(5) 0.4127(5) 0.1366(3) 0.0536(18) Uani 1 1 d . . .
H48A H 1.6405 0.3863 0.1604 0.064 Uiso 1 1 calc R . .
C49 C 1.7942(7) 0.6810(5) 0.0547(3) 0.074(2) Uani 1 1 d . . .
H49A H 1.7875 0.7422 0.0528 0.111 Uiso 1 1 calc R . .
H49B H 1.7739 0.6516 0.0215 0.111 Uiso 1 1 calc R . .
H49C H 1.8643 0.6815 0.0693 0.111 Uiso 1 1 calc R . .
C42 C 1.6392(5) 0.2159(4) 0.1316(2) 0.0421(15) Uani 1 1 d . . .
H42A H 1.5805 0.2371 0.1286 0.051 Uiso 1 1 calc R . .
C39 C 1.5418(5) 0.0777(4) 0.1508(2) 0.0425(16) Uani 1 1 d . . .
C40 C 1.5361(6) 0.0321(5) 0.1943(3) 0.060(2) Uani 1 1 d . . .
H40A H 1.5940 0.0392 0.2205 0.071 Uiso 1 1 calc R . .
C41 C 1.4423(6) -0.0249(6) 0.1983(3) 0.073(2) Uani 1 1 d . . .
H41A H 1.4375 -0.0541 0.2278 0.087 Uiso 1 1 calc R . .
C36 C 1.3571(6) -0.0381(5) 0.1590(3) 0.061(2) Uani 1 1 d . . .
C37 C 1.3629(6) 0.0072(5) 0.1167(3) 0.064(2) Uani 1 1 d . . .
H37A H 1.3049 0.0001 0.0906 0.077 Uiso 1 1 calc R . .
C38 C 1.4557(5) 0.0642(5) 0.1126(3) 0.0562(19) Uani 1 1 d . . .
H38A H 1.4593 0.0939 0.0831 0.067 Uiso 1 1 calc R . .
C35 C 1.1755(6) -0.1090(6) 0.1292(4) 0.089(3) Uani 1 1 d . . .
H35A H 1.1207 -0.1512 0.1394 0.133 Uiso 1 1 calc R . .
H35B H 1.1849 -0.1319 0.0983 0.133 Uiso 1 1 calc R . .
H35C H 1.1587 -0.0516 0.1244 0.133 Uiso 1 1 calc R . .
C28 C 1.8147(3) 0.2254(2) 0.01037(13) 0.0349(14) Uani 1 1 d G . .
C29 C 1.7305(2) 0.2352(3) -0.02599(15) 0.0491(17) Uani 1 1 d G D .
H29A H 1.6651 0.2007 -0.0256 0.059 Uiso 1 1 calc R . .
C30 C 1.7441(3) 0.2966(3) -0.06286(14) 0.062(2) Uani 1 1 d G . .
H30A H 1.6877 0.3031 -0.0872 0.074 Uiso 1 1 calc R D .
C31 C 1.8418(3) 0.3481(3) -0.06338(15) 0.058(2) Uani 1 1 d G D .
C32 C 1.9260(2) 0.3383(3) -0.02702(16) 0.0544(18) Uani 1 1 d G . .
H32A H 1.9914 0.3728 -0.0274 0.065 Uiso 1 1 calc R D .
C33 C 1.9124(2) 0.2770(3) 0.00985(13) 0.0458(16) Uani 1 1 d G D .
H33A H 1.9687 0.2704 0.0342 0.055 Uiso 1 1 calc R . .
C34 C 1.9461(7) 0.4557(7) -0.1053(4) 0.110(4) Uani 1 1 d . D 1
H34A H 1.9400 0.4936 -0.1332 0.165 Uiso 1 1 calc R D 1
H34B H 1.9860 0.4143 -0.1103 0.165 Uiso 1 1 calc R D 1
H34C H 1.9794 0.4929 -0.0748 0.165 Uiso 1 1 calc R D 1
C27 C 1.7399(5) 0.0843(4) 0.0383(2) 0.0372(14) Uani 1 1 d . . .
H27A H 1.7125 0.0641 0.0047 0.045 Uiso 1 1 calc R . .
C24 C 1.6595(5) -0.0600(4) 0.0619(2) 0.0384(15) Uani 1 1 d . . .
C25 C 1.5996(5) -0.1033(4) 0.0948(2) 0.0481(17) Uani 1 1 d . . .
H25A H 1.5982 -0.0713 0.1236 0.058 Uiso 1 1 calc R . .
C26 C 1.5434(5) -0.1921(4) 0.0847(3) 0.0513(18) Uani 1 1 d . . .
H26A H 1.5041 -0.2190 0.1068 0.062 Uiso 1 1 calc R . .
C21 C 1.5442(5) -0.2416(4) 0.0428(3) 0.0459(16) Uani 1 1 d . . .
C22 C 1.6021(5) -0.2015(4) 0.0103(3) 0.0488(17) Uani 1 1 d . . .
H22A H 1.6032 -0.2341 -0.0183 0.059 Uiso 1 1 calc R . .
C23 C 1.6590(5) -0.1119(4) 0.0204(2) 0.0450(16) Uani 1 1 d . . .
H23A H 1.6984 -0.0859 -0.0018 0.054 Uiso 1 1 calc R . .
C20 C 1.4858(6) -0.3811(5) -0.0068(3) 0.076(2) Uani 1 1 d . . .
H20A H 1.4431 -0.4413 -0.0072 0.114 Uiso 1 1 calc R . .
H20B H 1.5545 -0.3842 -0.0064 0.114 Uiso 1 1 calc R . .
H20C H 1.4595 -0.3523 -0.0362 0.114 Uiso 1 1 calc R . .
C54 C 2.2189(3) 0.4014(3) 0.37197(18) 0.0489(17) Uani 1 1 d G . .
C55 C 2.2876(4) 0.3731(3) 0.41002(16) 0.066(2) Uani 1 1 d G E .
H55A H 2.2649 0.3433 0.4365 0.079 Uiso 1 1 calc R . .
C56 C 2.3903(4) 0.3893(4) 0.4085(2) 0.083(3) Uani 1 1 d G . .
H56A H 2.4362 0.3703 0.4339 0.100 Uiso 1 1 calc R E .
C51 C 2.4243(3) 0.4338(5) 0.3689(3) 0.096(3) Uani 1 1 d G E .
C52 C 2.3556(4) 0.4622(4) 0.3308(2) 0.105(4) Uani 1 1 d G . .
H52A H 2.3784 0.4920 0.3043 0.127 Uiso 1 1 calc R E .
C53 C 2.2530(4) 0.4460(4) 0.33236(17) 0.085(3) Uani 1 1 d G E .
H53A H 2.2070 0.4649 0.3069 0.102 Uiso 1 1 calc R . .
C50A C 2.6059(13) 0.4521(14) 0.4013(8) 0.075(8) Uani 0.43(2) 1 d P E 1
H50A H 2.6654 0.4711 0.3876 0.112 Uiso 0.43(2) 1 calc PR E 1
H50B H 2.6005 0.3915 0.4119 0.112 Uiso 0.43(2) 1 calc PR E 1
H50C H 2.6120 0.4924 0.4296 0.112 Uiso 0.43(2) 1 calc PR E 1
C50B C 2.563(2) 0.458(2) 0.3365(13) 0.172(14) Uani 0.57(2) 1 d P E 2
C57 C 2.0641(5) 0.4483(4) 0.3645(2) 0.0428(16) Uani 1 1 d . . .
H57A H 2.1012 0.5061 0.3597 0.051 Uiso 1 1 calc R . .
C58 C 1.9210(3) 0.5089(2) 0.35201(17) 0.0462(16) Uani 1 1 d G . .
C63 C 1.9723(3) 0.5967(3) 0.37155(15) 0.0498(17) Uani 1 1 d G . .
H63A H 2.0369 0.6076 0.3932 0.060 Uiso 1 1 calc R . .
C62 C 1.9271(3) 0.6680(2) 0.35870(16) 0.0492(17) Uani 1 1 d G . .
H62A H 1.9615 0.7267 0.3718 0.059 Uiso 1 1 calc R . .
C61 C 1.8306(3) 0.6517(3) 0.32631(17) 0.0518(18) Uani 1 1 d G . .
C60 C 1.7793(3) 0.5640(3) 0.30677(18) 0.070(2) Uani 1 1 d G . .
H60A H 1.7147 0.5531 0.2851 0.083 Uiso 1 1 calc R . .
C59 C 1.8245(3) 0.4926(2) 0.31962(18) 0.068(2) Uani 1 1 d G . .
H59A H 1.7901 0.4340 0.3065 0.082 Uiso 1 1 calc R . .
C64 C 1.8343(6) 0.8095(5) 0.3237(3) 0.072(2) Uani 1 1 d . . .
H64A H 1.7915 0.8486 0.3100 0.109 Uiso 1 1 calc R . .
H64B H 1.8953 0.8233 0.3109 0.109 Uiso 1 1 calc R . .
H64C H 1.8528 0.8185 0.3597 0.109 Uiso 1 1 calc R . .
C69 C 2.1455(5) 0.2539(4) 0.4971(2) 0.0431(16) Uani 1 1 d . . .
C68 C 2.1828(5) 0.1818(5) 0.4858(3) 0.0550(18) Uani 1 1 d . F .
H68A H 2.1505 0.1460 0.4562 0.066 Uiso 1 1 calc R . .
C67 C 2.2670(6) 0.1613(5) 0.5172(3) 0.065(2) Uani 1 1 d . . .
H67A H 2.2917 0.1134 0.5083 0.079 Uiso 1 1 calc R F .
C66 C 2.3136(6) 0.2124(6) 0.5616(3) 0.067(2) Uani 1 1 d . F .
C71 C 2.2789(6) 0.2849(6) 0.5736(3) 0.069(2) Uani 1 1 d . . .
H71A H 2.3112 0.3203 0.6033 0.083 Uiso 1 1 calc R F .
C70 C 2.1958(5) 0.3053(5) 0.5413(3) 0.0573(19) Uani 1 1 d . F .
H70A H 2.1734 0.3550 0.5496 0.069 Uiso 1 1 calc R . .
C65A C 2.4333(12) 0.2227(10) 0.6395(6) 0.103(6) Uiso 0.688(19) 1 d P F 1
H65A H 2.4898 0.1983 0.6550 0.155 Uiso 0.688(19) 1 calc PR F 1
H65B H 2.3805 0.2072 0.6579 0.155 Uiso 0.688(19) 1 calc PR F 1
H65C H 2.4564 0.2875 0.6397 0.155 Uiso 0.688(19) 1 calc PR F 1
C65B C 2.459(3) 0.144(3) 0.5814(14) 0.115(15) Uiso 0.312(19) 1 d P F 2
C72 C 1.9957(5) 0.3060(4) 0.4840(2) 0.0480(17) Uani 1 1 d . . .
H72A H 2.0073 0.3152 0.5187 0.058 Uiso 1 1 calc R . .
C73A C 1.8421(9) 0.3641(9) 0.4733(6) 0.045(8) Uani 0.503(15) 1 d PG A 1
C78A C 1.7951(10) 0.3115(9) 0.5069(5) 0.042(4) Uani 0.503(15) 1 d PG A 1
H78A H 1.8189 0.2624 0.5199 0.051 Uiso 0.503(15) 1 calc PR A 1
C77A C 1.7125(10) 0.3324(8) 0.5213(4) 0.048(5) Uani 0.503(15) 1 d PG A 1
H77A H 1.6810 0.2972 0.5438 0.057 Uiso 0.503(15) 1 calc PR A 1
C76A C 1.6768(8) 0.4058(7) 0.5019(5) 0.046(4) Uiso 0.503(15) 1 d PG A 1
C75A C 1.7238(9) 0.4584(6) 0.4682(5) 0.070(5) Uiso 0.503(15) 1 d PG A 1
H75A H 1.7000 0.5076 0.4552 0.083 Uiso 0.503(15) 1 calc PR A 1
C74A C 1.8065(10) 0.4376(7) 0.4539(5) 0.054(5) Uani 0.503(15) 1 d PG A 1
H74A H 1.8379 0.4728 0.4313 0.065 Uiso 0.503(15) 1 calc PR A 1
C73B C 1.8445(15) 0.3459(19) 0.4788(10) 0.042(6) Uiso 0.497(15) 1 d P A 2
C78B C 1.7640(18) 0.2835(14) 0.4924(8) 0.066(7) Uiso 0.497(15) 1 d P A 2
C77B C 1.690(2) 0.307(2) 0.5142(11) 0.081(8) Uiso 0.497(15) 1 d P A 2
C75B C 1.7780(13) 0.4659(11) 0.5089(6) 0.069(5) Uiso 0.497(15) 1 d P A 2
C74B C 1.8538(13) 0.4366(12) 0.4887(8) 0.056(5) Uani 0.497(15) 1 d P A 2
C76B C 1.7016(13) 0.3973(12) 0.5221(7) 0.052(4) Uiso 0.497(15) 1 d P A 2
C79 C 1.5419(8) 0.3729(7) 0.5484(4) 0.105(3) Uani 1 1 d . . .
C84 C 1.9838(5) 0.0390(4) 0.3951(2) 0.0402(15) Uani 1 1 d . . .
C83 C 2.0467(5) 0.0282(4) 0.3637(2) 0.0471(17) Uani 1 1 d . . .
H83A H 2.0536 0.0669 0.3378 0.056 Uiso 1 1 calc R . .
C82 C 2.0993(6) -0.0385(5) 0.3700(2) 0.0535(18) Uani 1 1 d . . .
H82A H 2.1410 -0.0446 0.3484 0.064 Uiso 1 1 calc R . .
C81 C 2.0898(6) -0.0962(5) 0.4082(3) 0.0566(19) Uani 1 1 d . . .
C86 C 2.0269(6) -0.0867(5) 0.4397(3) 0.0567(19) Uani 1 1 d . . .
H86A H 2.0200 -0.1260 0.4653 0.068 Uiso 1 1 calc R . .
C85 C 1.9750(5) -0.0204(4) 0.4338(2) 0.0488(17) Uani 1 1 d . . .
H85A H 1.9335 -0.0146 0.4556 0.059 Uiso 1 1 calc R . .
C80 C 2.1927(8) -0.1849(7) 0.3815(4) 0.094(3) Uiso 1 1 d . . .
H80A H 2.2223 -0.2346 0.3919 0.141 Uiso 1 1 calc R . .
H80B H 2.2462 -0.1322 0.3797 0.141 Uiso 1 1 calc R . .
H80C H 2.1466 -0.2006 0.3490 0.141 Uiso 1 1 calc R . .
C87 C 1.8388(5) 0.0973(5) 0.3887(2) 0.0458(17) Uani 1 1 d . A .
H87A H 1.8016 0.0386 0.3918 0.055 Uiso 1 1 calc R . .
C88 C 1.6828(5) 0.1418(5) 0.3768(3) 0.0512(18) Uani 1 1 d . A .
C93 C 1.6185(7) 0.0597(6) 0.3570(4) 0.090(3) Uani 1 1 d . . .
H93A H 1.6460 0.0143 0.3472 0.109 Uiso 1 1 calc R A .
C92 C 1.5137(7) 0.0432(7) 0.3514(5) 0.114(4) Uani 1 1 d . A .
H92A H 1.4719 -0.0130 0.3376 0.136 Uiso 1 1 calc R . .
C91 C 1.4705(6) 0.1073(7) 0.3654(4) 0.089(3) Uani 1 1 d . . .
C90 C 1.5311(6) 0.1909(6) 0.3824(4) 0.078(2) Uani 1 1 d . A .
H90A H 1.5023 0.2365 0.3906 0.093 Uiso 1 1 calc R . .
C89 C 1.6362(6) 0.2081(5) 0.3875(3) 0.068(2) Uani 1 1 d . . .
H89A H 1.6767 0.2661 0.3984 0.082 Uiso 1 1 calc R A .
C94 C 1.3224(8) 0.1504(8) 0.3790(6) 0.144(5) Uani 1 1 d . . .
H94A H 1.2495 0.1273 0.3738 0.216 Uiso 1 1 calc R A .
H94B H 1.3372 0.2046 0.3614 0.216 Uiso 1 1 calc R . .
H94C H 1.3522 0.1639 0.4143 0.216 Uiso 1 1 calc R . .
C2 C 1.9324(6) 0.3807(4) 0.2073(3) 0.059(2) Uani 1 1 d . A .
H2A H 1.9631 0.3993 0.2421 0.088 Uiso 1 1 calc R . .
H2B H 1.8671 0.3950 0.1980 0.088 Uiso 1 1 calc R . .
H2C H 1.9764 0.4121 0.1868 0.088 Uiso 1 1 calc R . .
C1 C 1.8060(6) 0.0263(4) 0.2583(2) 0.0540(18) Uani 1 1 d . A .
H1A H 1.8205 0.0453 0.2933 0.081 Uiso 1 1 calc R . .
H1B H 1.8574 -0.0023 0.2524 0.081 Uiso 1 1 calc R . .
H1C H 1.7398 -0.0160 0.2490 0.081 Uiso 1 1 calc R . .
C3 C 2.1024(6) 0.2278(6) 0.2859(3) 0.075(2) Uani 1 1 d . . .
H3A H 2.0812 0.2060 0.2512 0.113 Uiso 1 1 calc R . .
H3B H 2.1493 0.1954 0.3039 0.113 Uiso 1 1 calc R . .
H3C H 2.1356 0.2914 0.2884 0.113 Uiso 1 1 calc R . .
C4 C 1.7129(6) 0.2604(6) 0.2752(3) 0.071(2) Uani 1 1 d . A .
H4A H 1.7009 0.2548 0.2392 0.107 Uiso 1 1 calc R . .
H4B H 1.6865 0.3089 0.2849 0.107 Uiso 1 1 calc R . .
H4C H 1.6789 0.2047 0.2871 0.107 Uiso 1 1 calc R . .
Cl1A Cl 1.5617(18) -0.1970(10) 0.2203(4) 0.079(5) Uiso 0.35(3) 1 d PD G 1
C95A C 1.6041(11) -0.2945(6) 0.2073(6) 0.115(5) Uiso 0.35(3) 1 d PD G 1
Cl2A Cl 1.5143(16) -0.3904(12) 0.2238(7) 0.138(9) Uiso 0.35(3) 1 d PD G 1
Cl1C Cl 1.603(2) -0.1840(10) 0.2217(6) 0.084(6) Uiso 0.20(2) 1 d PD H 2
C95C C 1.6041(11) -0.2945(6) 0.2073(6) 0.115(5) Uiso 0.20(2) 1 d PD H 2
Cl2C Cl 1.479(3) -0.358(4) 0.207(3) 0.36(4) Uiso 0.20(2) 1 d PD H 2
Cl1B Cl 1.523(4) -0.227(3) 0.2167(12) 0.162(14) Uiso 0.19(3) 1 d PD I 3
C95B C 1.6041(11) -0.2945(6) 0.2073(6) 0.115(5) Uiso 0.19(3) 1 d PD I 3
Cl2B Cl 1.5349(16) -0.4032(11) 0.2166(8) 0.072(7) Uiso 0.19(3) 1 d PD I 3
Cl1D Cl 1.5356(15) -0.3686(15) 0.2001(8) 0.109(8) Uiso 0.188(12) 1 d PD J 4
C95D C 1.543(5) -0.3123(19) 0.2578(11) 0.103(19) Uiso 0.188(12) 1 d PD J 4
Cl2D Cl 1.556(3) -0.1959(17) 0.2538(15) 0.202(15) Uiso 0.188(12) 1 d PD J 4
Cl4A Cl 0.746(3) 0.3741(18) -0.2466(11) 0.156(11) Uiso 0.203(18) 1 d PD K 1
C96A C 0.730(5) 0.2621(18) -0.2307(10) 0.095(18) Uiso 0.203(18) 1 d PD K 1
Cl3A Cl 0.6932(10) 0.1834(17) -0.2824(5) 0.079(6) Uiso 0.203(18) 1 d PD K 1
Cl3B Cl 0.7533(14) 0.4160(10) -0.2230(5) 0.102(6) Uiso 0.233(14) 1 d PD L 2
C96B C 0.790(3) 0.360(2) -0.2692(14) 0.091(15) Uiso 0.233(14) 1 d PD L 2
Cl4B Cl 0.689(2) 0.263(3) -0.2882(15) 0.217(16) Uiso 0.233(14) 1 d PD L 2
Cl3C Cl 0.6946(9) 0.2256(16) -0.2783(4) 0.092(5) Uiso 0.29(2) 1 d PD M 3
C96C C 0.769(3) 0.2889(13) -0.2250(8) 0.067(10) Uiso 0.29(2) 1 d PD M 3
Cl4C Cl 0.800(2) 0.4045(11) -0.2310(7) 0.144(7) Uiso 0.29(2) 1 d PD M 3
Cl3D Cl 0.718(2) 0.3180(18) -0.3058(8) 0.176(11) Uiso 0.212(11) 1 d PD N 4
C96D C 0.774(4) 0.268(3) -0.2530(11) 0.089(15) Uiso 0.212(11) 1 d PD N 4
Cl4D Cl 0.756(3) 0.325(2) -0.2022(10) 0.247(18) Uiso 0.212(11) 1 d PD N 4
Cl5B Cl 0.371(7) 0.202(3) 0.250(3) 0.70(5) Uiso 0.36(2) 1 d PD O 1
C97B C 0.442(3) 0.249(2) 0.2058(12) 0.101(12) Uiso 0.36(2) 1 d PD O 1
Cl6B Cl 0.472(2) 0.365(2) 0.2225(10) 0.285(15) Uiso 0.36(2) 1 d PD O 1
Cl6C Cl 0.418(3) 0.300(2) 0.2430(18) 0.39(2) Uiso 0.312(18) 1 d PD P 2
C97C C 0.382(3) 0.202(2) 0.2028(16) 0.131(17) Uiso 0.312(18) 1 d PD P 2
Cl5C Cl 0.2860(11) 0.1354(14) 0.2290(5) 0.152(8) Uiso 0.312(18) 1 d PD P 2
Cl5D Cl 0.2935(11) 0.1925(14) 0.2323(5) 0.171(6) Uiso 0.367(14) 1 d PD Q 3
C97D C 0.4196(18) 0.1982(16) 0.2289(15) 0.110(11) Uiso 0.367(14) 1 d PD Q 3
Cl6D Cl 0.4557(8) 0.3040(9) 0.2050(4) 0.114(5) Uiso 0.367(14) 1 d PD Q 3
Cl7A Cl 2.355(2) -0.0508(19) 0.4885(13) 0.154(13) Uiso 0.195(16) 1 d PD . 1
C98A C 2.467(4) -0.008(3) 0.5346(17) 0.15(3) Uiso 0.195(16) 1 d PD . 1
Cl8A Cl 2.530(3) 0.092(2) 0.5117(13) 0.23(2) Uiso 0.195(16) 1 d PD . 1
Cl7B Cl 2.3956(13) -0.0277(10) 0.4707(6) 0.125(6) Uiso 0.286(13) 1 d PD . 2
C98B C 2.482(2) 0.056(4) 0.514(3) 0.21(3) Uiso 0.286(13) 1 d PD . 2
Cl8B Cl 2.6032(18) 0.0528(16) 0.5060(9) 0.158(10) Uiso 0.286(13) 1 d PD . 2
Cl7C Cl 1.0505(7) 0.0473(6) -0.0322(3) 0.105(3) Uiso 0.440(5) 1 d PD . 3
C98C C 1.0543(14) -0.0428(12) 0.0028(7) 0.090(6) Uiso 0.440(5) 1 d PD . 3
Cl8C Cl 0.9648(8) -0.0715(7) 0.0387(4) 0.120(4) Uiso 0.440(5) 1 d PD . 3
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
O1 Mo1 Mo2 104.67(11) . . y
O1 Mo1 N3 162.13(17) . . y
Mo2 Mo1 N3 93.10(13) . . y
O1 Mo1 N1 88.37(16) . . y
Mo2 Mo1 N1 91.99(12) . . y
N3 Mo1 N1 92.92(18) . . y
O1 Mo1 N5 88.58(17) . . y
Mo2 Mo1 N5 91.18(12) . . y
N3 Mo1 N5 89.23(18) . . y
N1 Mo1 N5 176.07(17) . . y
Mo1 Mo2 N2 92.86(11) . . y
Mo1 Mo2 N4 91.42(13) . . y
N2 Mo2 N4 92.64(17) . . y
Mo1 Mo2 O2 101.28(10) . . y
N2 Mo2 O2 87.64(16) . . y
N4 Mo2 O2 167.27(16) . . y
Mo1 Mo2 N6 93.77(13) . . y
N2 Mo2 N6 172.93(17) . . y
N4 Mo2 N6 89.65(18) . . y
O2 Mo2 N6 88.66(17) . . y
Mo4 Mo3 N7 92.43(13) . . y
Mo4 Mo3 O3 102.11(11) . . y
N7 Mo3 O3 87.97(17) . . y
Mo4 Mo3 N9 93.15(14) . . y
N7 Mo3 N9 93.10(19) . . y
O3 Mo3 N9 164.64(17) . . y
Mo4 Mo3 N11 92.20(13) . . y
N7 Mo3 N11 174.52(18) . . y
O3 Mo3 N11 88.18(17) . . y
N9 Mo3 N11 89.58(19) . . y
Mo3 Mo4 N10 91.50(15) . . y
Mo3 Mo4 O4 103.96(11) . . y
N10 Mo4 O4 164.50(18) . . y
Mo3 Mo4 N8 92.21(13) . . y
N10 Mo4 N8 93.2(2) . . y
O4 Mo4 N8 87.33(17) . . y
Mo3 Mo4 N12 92.73(14) . . y
N10 Mo4 N12 90.0(2) . . y
O4 Mo4 N12 88.22(17) . . y
N8 Mo4 N12 174.02(19) . . y
O3 Zn1 O1 114.01(17) . . y
O3 Zn1 O4 104.60(16) . . y
O1 Zn1 O4 110.50(17) . . y
O3 Zn1 O2 112.82(17) . . y
O1 Zn1 O2 103.74(16) . . y
O4 Zn1 O2 111.36(17) . . y
C12 N2 C13 116.7(5) . . ?
C12 N2 Mo2 118.0(4) . . ?
C13 N2 Mo2 125.1(3) . . ?
C12 N1 C9 114.1(5) . . ?
C12 N1 Mo1 117.5(4) . . ?
C9 N1 Mo1 128.0(4) . . ?
C42 N6 C43 118.2(5) . . ?
C42 N6 Mo2 116.8(4) . . ?
C43 N6 Mo2 124.7(4) . . ?
C42 N5 C39 115.8(5) . . ?
C42 N5 Mo1 118.0(4) . . ?
C39 N5 Mo1 125.7(4) . . ?
C27 N4 C28 117.6(4) . . ?
C27 N4 Mo2 118.3(4) . . ?
C28 N4 Mo2 123.1(3) . . ?
C27 N3 C24 119.8(5) . . ?
C27 N3 Mo1 117.5(4) . . ?
C24 N3 Mo1 122.7(4) . . ?
C57 N7 C54 118.3(5) . . ?
C57 N7 Mo3 117.4(4) . . ?
C54 N7 Mo3 124.0(3) . . ?
C57 N8 C58 116.8(5) . . ?
C57 N8 Mo4 117.1(4) . . ?
C58 N8 Mo4 126.1(4) . . ?
C72 N9 C69 117.8(5) . . ?
C72 N9 Mo3 116.2(4) . . ?
C69 N9 Mo3 126.0(4) . . ?
C72 N10 C73B 114.5(12) . . ?
C72 N10 C73A 122.8(7) . . ?
C73B N10 C73A 12.6(12) . . ?
C72 N10 Mo4 119.5(4) . . ?
C73B N10 Mo4 123.7(11) . . ?
C73A N10 Mo4 117.4(7) . . ?
C87 N11 C84 118.1(5) . . ?
C87 N11 Mo3 117.8(4) . . ?
C84 N11 Mo3 124.0(4) . . ?
C87 N12 C88 118.5(6) . . ?
C87 N12 Mo4 116.6(4) . . ?
C88 N12 Mo4 124.3(4) . . ?
C19A O6 C16 119.3(8) . . ?
C19A O6 C19B 23.3(11) . . ?
C16 O6 C19B 111.7(14) . . ?
C46 O10 C49 117.0(6) . . ?
C36 O9 C35 117.5(7) . . ?
C31 O8 C34 117.0(6) . . ?
C21 O7 C20 116.1(5) . . ?
C50B O11 C50A 96.1(19) . . ?
C50B O11 C51 130(2) . . ?
C50A O11 C51 132.2(16) . . ?
C61 O12 C64 117.1(5) . . ?
C65B O13 C65A 107.5(19) . . ?
C65B O13 C66 130.7(18) . . ?
C65A O13 C66 120.9(10) . . ?
C76A O14A C79 114.9(10) . . ?
C79 O14B C76B 119.1(12) . . ?
C81 O15 C80 117.5(6) . . ?
C91 O16 C94 115.5(8) . . ?
C3 O3 Zn1 113.5(4) . . ?
C3 O3 Mo3 125.0(4) . . ?
Zn1 O3 Mo3 114.75(19) . . ?
C4 O4 Zn1 113.2(4) . . ?
C4 O4 Mo4 124.4(4) . . ?
Zn1 O4 Mo4 113.73(19) . . ?
C2 O2 Zn1 113.2(4) . . ?
C2 O2 Mo2 123.7(4) . . ?
Zn1 O2 Mo2 115.58(18) . . ?
C1 O1 Zn1 119.0(4) . . ?
C1 O1 Mo1 120.3(4) . . ?
Zn1 O1 Mo1 114.71(18) . . ?
C18 C13 C14 116.8(6) . . ?
C18 C13 N2 119.9(6) . . ?
C14 C13 N2 123.2(5) . . ?
C15 C14 C13 121.5(7) . . ?
C16 C15 C14 121.1(7) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 O6 116.2(7) . . ?
C17 C16 O6 125.0(7) . . ?
C16 C17 C18 119.6(7) . . ?
C13 C18 C17 122.2(7) . . ?
N2 C12 N1 119.7(6) . . ?
C8 C9 C10 116.8(6) . . ?
C8 C9 N1 121.9(6) . . ?
C10 C9 N1 121.3(5) . . ?
C9 C8 C7 122.3(7) . . ?
C6 C7 C8 119.5(7) . . ?
C7 C6 C11 120.4(6) . . ?
C7 C6 O5 126.0(7) . . ?
C11 C6 O5 113.6(7) . . ?
C10 C11 C6 119.4(7) . . ?
C11 C10 C9 121.5(6) . . ?
C5 O5 C6 116.7(7) . . ?
C44 C43 C48 117.3(6) . . ?
C44 C43 N6 120.0(5) . . ?
C48 C43 N6 122.7(6) . . ?
C43 C44 C45 122.1(6) . . ?
C46 C45 C44 120.1(6) . . ?
O10 C46 C47 116.0(6) . . ?
O10 C46 C45 125.3(7) . . ?
C47 C46 C45 118.7(6) . . ?
C46 C47 C48 121.4(7) . . ?
C47 C48 C43 120.4(7) . . ?
N6 C42 N5 120.2(6) . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 N5 121.8(6) . . ?
C40 C39 N5 119.2(6) . . ?
C39 C40 C41 119.2(7) . . ?
C36 C41 C40 120.7(7) . . ?
C37 C36 C41 119.7(7) . . ?
C37 C36 O9 125.1(7) . . ?
C41 C36 O9 115.1(7) . . ?
C36 C37 C38 119.8(7) . . ?
C39 C38 C37 121.5(7) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 N4 120.8(3) . . ?
C33 C28 N4 119.1(3) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
O8 C31 C30 115.3(4) . . ?
O8 C31 C32 124.7(4) . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C28 120.0 . . ?
N3 C27 N4 119.6(5) . . ?
C23 C24 C25 116.3(6) . . ?
C23 C24 N3 124.9(6) . . ?
C25 C24 N3 118.8(5) . . ?
C26 C25 C24 121.0(6) . . ?
C21 C26 C25 121.2(6) . . ?
C26 C21 O7 115.9(6) . . ?
C26 C21 C22 119.1(6) . . ?
O7 C21 C22 124.9(6) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 122.7(6) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 N7 119.2(4) . . ?
C53 C54 N7 120.8(4) . . ?
C56 C55 C54 120.0 . . ?
C51 C56 C55 120.0 . . ?
O11 C51 C56 120.4(8) . . ?
O11 C51 C52 119.5(8) . . ?
C56 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
N8 C57 N7 120.8(6) . . ?
C63 C58 C59 120.0 . . ?
C63 C58 N8 122.6(3) . . ?
C59 C58 N8 117.4(3) . . ?
C62 C63 C58 120.0 . . ?
C63 C62 C61 120.0 . . ?
O12 C61 C62 125.0(4) . . ?
O12 C61 C60 114.9(4) . . ?
C62 C61 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C70 C69 C68 117.0(6) . . ?
C70 C69 N9 123.2(6) . . ?
C68 C69 N9 119.8(6) . . ?
C69 C68 C67 122.0(7) . . ?
C66 C67 C68 119.4(7) . . ?
C71 C66 C67 119.9(7) . . ?
C71 C66 O13 122.8(8) . . ?
C67 C66 O13 117.3(8) . . ?
C66 C71 C70 119.8(7) . . ?
C69 C70 C71 121.8(7) . . ?
N10 C72 N9 119.5(6) . . ?
C78A C73A C74A 120.0 . . ?
C78A C73A N10 115.4(7) . . ?
C74A C73A N10 123.8(7) . . ?
C73A C78A C77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
O14A C76A C77A 125.0(8) . . ?
O14A C76A C75A 115.0(9) . . ?
C77A C76A C75A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C74B C73B C78B 117.7(17) . . ?
C74B C73B N10 114.7(18) . . ?
C78B C73B N10 128(2) . . ?
C73B C78B C77B 125(2) . . ?
C76B C77B C78B 115(2) . . ?
C76B C75B C74B 116.4(15) . . ?
C73B C74B C75B 120.7(15) . . ?
C77B C76B C75B 125.3(17) . . ?
C77B C76B O14B 122.2(18) . . ?
C75B C76B O14B 112.2(15) . . ?
O14B C79 O14A 31.6(7) . . ?
C83 C84 C85 117.8(6) . . ?
C83 C84 N11 119.1(5) . . ?
C85 C84 N11 122.9(6) . . ?
C82 C83 C84 121.6(6) . . ?
C81 C82 C83 119.8(7) . . ?
C82 C81 O15 124.4(7) . . ?
C82 C81 C86 119.5(7) . . ?
O15 C81 C86 116.1(6) . . ?
C85 C86 C81 121.0(6) . . ?
C86 C85 C84 120.3(6) . . ?
N12 C87 N11 120.6(6) . . ?
C93 C88 C89 116.2(7) . . ?
C93 C88 N12 124.2(7) . . ?
C89 C88 N12 119.4(6) . . ?
C88 C93 C92 121.2(8) . . ?
C91 C92 C93 121.3(9) . . ?
C90 C91 C92 119.0(8) . . ?
C90 C91 O16 124.2(9) . . ?
C92 C91 O16 116.8(9) . . ?
C91 C90 C89 119.7(8) . . ?
C88 C89 C90 122.2(8) . . ?
Cl1A C95A Cl2A 105.9(11) . . ?
Cl2D C95D Cl1D 113.1(18) . . ?
Cl4A C96A Cl3A 114.1(17) . . ?
Cl3B C96B Cl4B 104.2(15) . . ?
Cl3C C96C Cl4C 114.8(14) . . ?
Cl4D C96D Cl3D 105.2(16) . . ?
Cl6B C97B Cl5B 102.4(17) . . ?
Cl6C C97C Cl5C 100.0(16) . . ?
Cl6D C97D Cl5D 102.1(12) . . ?
C98A Cl7A Cl8A 61(3) . 2_:56 ?
Cl7A C98A Cl8A 105.3(18) . . ?
Cl7A C98A Cl8A 62(3) . 2_:56 ?
Cl8A C98A Cl8A 101(4) . 2_:56 ?
C98A Cl8A C98A 79(4) . 2_:56 ?
C98A Cl8A Cl7A 94(3) . 2_:56 ?
C98A Cl8A Cl7A 56.9(18) 2_:56 2_:56 ?
Cl8B Cl7B C98B 81(4) 2_:56 . ?
Cl8B Cl7B C98B 73(3) 2_:56 2_:56 ?
C98B Cl7B C98B 71(2) . 2_:56 ?
Cl8B C98B Cl7B 105.6(15) . . ?
Cl8B C98B Cl8B 109(2) . 2_:56 ?
Cl7B C98B Cl8B 24.4(9) . 2_:56 ?
Cl8B C98B Cl7B 24.2(10) . 2_:56 ?
Cl7B C98B Cl7B 109(2) . 2_:56 ?
Cl8B C98B Cl7B 102(3) 2_:56 2_:56 ?
Cl7B Cl8B C98B 82(4) 2_:56 . ?
Cl7B Cl8B C98B 75(3) 2_:56 2_:56 ?
C98B Cl8B C98B 71(2) . 2_:56 ?
Cl8C Cl7C C98C 152(2) 2_755 . ?
Cl8C Cl7C C98C 73.6(19) 2_755 2_755 ?
C98C Cl7C C98C 78.4(10) . 2_755 ?
Cl7C C98C Cl8C 117.2(11) . . ?
Cl7C C98C Cl7C 101.6(10) . 2_755 ?
Cl8C C98C Cl7C 15.7(5) . 2_755 ?
Cl7C C98C Cl8C 6.2(5) . 2_755 ?
Cl8C C98C Cl8C 111.1(10) . 2_755 ?
Cl7C C98C Cl8C 95.4(9) 2_755 2_755 ?
Cl7C Cl8C C98C 91(2) 2_755 . ?
Cl7C Cl8C C98C 21.8(17) 2_755 2_755 ?
C98C Cl8C C98C 68.9(10) . 2_755 ?
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 O1 2.116(4) . y
Mo1 Mo2 2.1169(7) . y
Mo1 N3 2.129(5) . y
Mo1 N1 2.165(5) . y
Mo1 N5 2.172(5) . y
Mo2 N2 2.140(5) . y
Mo2 N4 2.142(5) . y
Mo2 O2 2.147(4) . y
Mo2 N6 2.149(5) . y
Mo3 Mo4 2.1113(8) . y
Mo3 N7 2.146(5) . y
Mo3 O3 2.149(4) . y
Mo3 N9 2.152(5) . y
Mo3 N11 2.152(5) . y
Mo4 N10 2.118(5) . y
Mo4 O4 2.140(4) . y
Mo4 N8 2.161(5) . y
Mo4 N12 2.176(5) . y
Zn1 O3 1.942(4) . y
Zn1 O1 1.946(4) . y
Zn1 O4 1.950(4) . y
Zn1 O2 1.961(4) . y
N2 C12 1.328(7) . ?
N2 C13 1.414(7) . ?
N1 C12 1.330(7) . ?
N1 C9 1.440(7) . ?
N6 C42 1.328(8) . ?
N6 C43 1.434(7) . ?
N5 C42 1.329(7) . ?
N5 C39 1.430(8) . ?
N4 C27 1.325(7) . ?
N4 C28 1.430(5) . ?
N3 C27 1.320(7) . ?
N3 C24 1.420(7) . ?
N7 C57 1.321(7) . ?
N7 C54 1.453(6) . ?
N8 C57 1.310(8) . ?
N8 C58 1.436(5) . ?
N9 C72 1.328(8) . ?
N9 C69 1.413(8) . ?
N10 C72 1.320(8) . ?
N10 C73B 1.40(2) . ?
N10 C73A 1.473(9) . ?
N11 C87 1.331(8) . ?
N11 C84 1.413(7) . ?
N12 C87 1.315(8) . ?
N12 C88 1.442(8) . ?
O6 C19A 1.377(16) . ?
O6 C16 1.385(8) . ?
O6 C19B 1.60(3) . ?
O10 C46 1.373(8) . ?
O10 C49 1.408(9) . ?
O9 C36 1.400(8) . ?
O9 C35 1.436(10) . ?
O8 C31 1.375(5) . ?
O8 C34 1.421(10) . ?
O7 C21 1.372(7) . ?
O7 C20 1.425(9) . ?
O11 C50B 1.09(2) . ?
O11 C50A 1.257(19) . ?
O11 C51 1.381(9) . ?
O12 C61 1.381(5) . ?
O12 C64 1.422(9) . ?
O13 C65B 1.30(4) . ?
O13 C65A 1.333(15) . ?
O13 C66 1.385(9) . ?
O14A C76A 1.378(12) . ?
O14A C79 1.514(15) . ?
O14B C79 1.393(16) . ?
O14B C76B 1.41(2) . ?
O15 C81 1.380(8) . ?
O15 C80 1.429(10) . ?
O16 C91 1.382(10) . ?
O16 C94 1.450(12) . ?
O3 C3 1.399(8) . ?
O4 C4 1.409(8) . ?
O2 C2 1.407(7) . ?
O1 C1 1.398(7) . ?
C13 C18 1.367(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.367(10) . ?
C15 C16 1.366(10) . ?
C16 C17 1.369(10) . ?
C17 C18 1.393(9) . ?
C9 C8 1.379(9) . ?
C9 C10 1.401(9) . ?
C8 C7 1.386(9) . ?
C7 C6 1.366(10) . ?
C6 C11 1.383(10) . ?
C6 O5 1.396(8) . ?
C11 C10 1.383(9) . ?
O5 C5 1.395(9) . ?
C43 C44 1.383(9) . ?
C43 C48 1.402(9) . ?
C44 C45 1.392(8) . ?
C45 C46 1.382(9) . ?
C46 C47 1.377(10) . ?
C47 C48 1.392(9) . ?
C39 C38 1.368(9) . ?
C39 C40 1.387(9) . ?
C40 C41 1.400(10) . ?
C41 C36 1.377(11) . ?
C36 C37 1.357(10) . ?
C37 C38 1.391(10) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C24 C23 1.374(8) . ?
C24 C25 1.414(8) . ?
C25 C26 1.377(9) . ?
C26 C21 1.372(9) . ?
C21 C22 1.374(9) . ?
C22 C23 1.389(8) . ?
C54 C55 1.3900 . ?
C54 C53 1.3900 . ?
C55 C56 1.3900 . ?
C56 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C69 C70 1.380(9) . ?
C69 C68 1.381(9) . ?
C68 C67 1.387(10) . ?
C67 C66 1.373(11) . ?
C66 C71 1.371(11) . ?
C71 C70 1.385(10) . ?
C73A C78A 1.3900 . ?
C73A C74A 1.3900 . ?
C78A C77A 1.3900 . ?
C77A C76A 1.3900 . ?
C76A C75A 1.3900 . ?
C75A C74A 1.3900 . ?
C73B C74B 1.37(3) . ?
C73B C78B 1.40(3) . ?
C78B C77B 1.41(3) . ?
C77B C76B 1.36(3) . ?
C75B C76B 1.40(2) . ?
C75B C74B 1.44(2) . ?
C84 C83 1.384(9) . ?
C84 C85 1.404(8) . ?
C83 C82 1.377(9) . ?
C82 C81 1.375(9) . ?
C81 C86 1.383(10) . ?
C86 C85 1.365(9) . ?
C88 C93 1.371(10) . ?
C88 C89 1.383(10) . ?
C93 C92 1.380(12) . ?
C92 C91 1.356(12) . ?
C91 C90 1.354(11) . ?
C90 C89 1.386(10) . ?
Cl1A C95A 1.785(13) . ?
C95A Cl2A 1.802(14) . ?
Cl1D C95D 1.760(16) . ?
C95D Cl2D 1.744(16) . ?
Cl4A C96A 1.736(16) . ?
C96A Cl3A 1.747(16) . ?
Cl3B C96B 1.746(16) . ?
C96B Cl4B 1.752(16) . ?
Cl3C C96C 1.716(15) . ?
C96C Cl4C 1.725(15) . ?
Cl3D C96D 1.747(16) . ?
C96D Cl4D 1.725(16) . ?
Cl5B C97B 1.756(16) . ?
C97B Cl6B 1.739(16) . ?
Cl6C C97C 1.755(16) . ?
C97C Cl5C 1.756(16) . ?
Cl5D C97D 1.748(15) . ?
C97D Cl6D 1.743(15) . ?
Cl7A C98A 1.741(17) . ?
Cl7A Cl8A 1.84(6) 2_:56 ?
C98A Cl8A 1.745(17) . ?
C98A Cl8A 1.81(7) 2_:56 ?
Cl8A C98A 1.81(7) 2_:56 ?
Cl8A Cl7A 1.84(6) 2_:56 ?
Cl7B Cl8B 0.75(2) 2_:56 ?
Cl7B C98B 1.744(17) . ?
Cl7B C98B 1.80(5) 2_:56 ?
C98B Cl8B 1.740(17) . ?
C98B Cl8B 1.78(5) 2_:56 ?
C98B Cl7B 1.80(5) 2_:56 ?
Cl8B Cl7B 0.75(2) 2_:56 ?
Cl8B C98B 1.78(5) 2_:56 ?
Cl7C Cl8C 0.485(14) 2_755 ?
Cl7C C98C 1.682(13) . ?
Cl7C C98C 1.794(19) 2_755 ?
C98C Cl8C 1.722(13) . ?
C98C Cl7C 1.794(19) 2_755 ?
C98C Cl8C 2.122(18) 2_755 ?
Cl8C Cl7C 0.485(14) 2_755 ?
Cl8C C98C 2.122(18) 2_755 ?
