#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:44:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178913 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114286.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_4114286
loop_
_publ_author_name
'F. Albert Cotton'
'Naresh S. Dalal'
'Chun Y. Liu'
'Carlos A. Murillo'
'J. Micah North'
'Xiaoping Wang'
_publ_section_title
;
 Fully Localized Mixed-Valence Oxidation Products of Molecules Containing
 Two Linked Dimolybdenum Units: An Effective Structural Criterion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12945
_journal_page_last               12952
_journal_paper_doi               10.1021/ja036920+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
'[Mo2(C15H15N2O2)3]Zn(OCH3)3(OH)(PF6)2,3.44(CH2Cl2)'
_chemical_formula_sum            'C96.44 H109.88 Cl6.88 F12 Mo4 N12 O16 P2 Zn'
_chemical_formula_weight         2675.88
_chemical_name_common
'[Mo2(DAniF)3]2Zn(OCH3)3(OH)(PF6)2,3.44(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.4726(15)
_cell_length_b                   15.2086(7)
_cell_length_c                   44.285(2)
_cell_measurement_reflns_used    28842
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.507
_cell_measurement_theta_min      2.460
_cell_volume                     22373.6(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            35971
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       columnar
_exptl_crystal_F_000             10827
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         14603
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+450.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                11685
_reflns_number_total             14603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0369202Bsi20030626_032614_3.cif
_cod_data_source_block           cmpd5
_cod_original_cell_volume        22373.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.16928(2) 0.93499(5) 0.055127(16) 0.02869(18) Uani 1 1 d . . .
Mo2 Mo 0.13965(2) 1.04755(4) 0.029937(16) 0.02811(18) Uani 1 1 d . . .
Mo3 Mo 0.20777(2) 1.23545(5) 0.171516(17) 0.02800(18) Uani 1 1 d . . .
Mo4 Mo 0.14709(2) 1.20839(5) 0.173092(16) 0.02814(18) Uani 1 1 d . . .
Zn1 Zn 0.16583(3) 1.09714(7) 0.10961(2) 0.0391(3) Uani 1 1 d . . .
N1 N 0.22698(18) 0.9835(4) 0.05427(15) 0.0266(15) Uani 1 1 d . . .
N2 N 0.19404(19) 1.0922(4) 0.02042(15) 0.0276(16) Uani 1 1 d . . .
N3 N 0.1640(2) 0.8633(4) 0.01388(15) 0.0306(16) Uani 1 1 d . . .
N4 N 0.12776(19) 0.9792(4) -0.01276(15) 0.0318(16) Uani 1 1 d . . .
N5 N 0.11290(19) 0.8788(4) 0.05608(15) 0.0319(17) Uani 1 1 d . . .
N6 N 0.08279(19) 1.0116(4) 0.03845(16) 0.0304(16) Uani 1 1 d . . .
N7 N 0.18900(19) 1.3448(4) 0.14058(15) 0.0295(16) Uani 1 1 d . . .
N8 N 0.12462(18) 1.3195(4) 0.14419(15) 0.0258(15) Uani 1 1 d . . .
N9 N 0.2168(2) 1.3272(4) 0.20797(16) 0.0332(17) Uani 1 1 d . . .
N10 N 0.1548(2) 1.2899(4) 0.21355(15) 0.0321(16) Uani 1 1 d . . .
N11 N 0.2299(2) 1.1307(4) 0.20329(16) 0.0324(17) Uani 1 1 d . . .
N12 N 0.1642(2) 1.0955(4) 0.20166(15) 0.0313(16) Uani 1 1 d . . .
O1 O 0.17628(17) 0.9759(4) 0.10085(12) 0.0368(14) Uani 1 1 d . . .
O5 O 0.37103(18) 0.8116(4) 0.11215(15) 0.0536(17) Uani 1 1 d . . .
O2 O 0.14831(18) 1.1372(3) 0.06610(13) 0.0387(15) Uani 1 1 d . . .
O6 O 0.19523(19) 1.3242(4) -0.07783(15) 0.0548(18) Uani 1 1 d . . .
O3 O 0.21275(16) 1.1591(4) 0.13440(13) 0.0380(14) Uani 1 1 d . . .
O7 O 0.2045(2) 0.5079(4) 0.02972(17) 0.0584(19) Uani 1 1 d . . .
O4 O 0.12929(16) 1.1244(3) 0.13499(12) 0.0339(14) Uani 1 1 d . . .
O8 O 0.0772(3) 1.1689(6) -0.12430(18) 0.092(3) Uani 1 1 d . . .
O9 O 0.10729(18) 0.5161(4) 0.07887(15) 0.0475(16) Uani 1 1 d . . .
O10 O -0.04209(18) 1.2465(4) 0.03843(17) 0.0553(19) Uani 1 1 d . . .
O11 O 0.3013(2) 1.5596(4) 0.10582(19) 0.069(2) Uani 1 1 d . . .
O12 O -0.0364(2) 1.4171(5) 0.12006(18) 0.071(2) Uani 1 1 d . . .
O13 O 0.3313(2) 1.5831(5) 0.2047(2) 0.079(2) Uani 1 1 d . . .
O14 O 0.0450(2) 1.3092(5) 0.28603(16) 0.069(2) Uani 1 1 d . . .
O15 O 0.3909(4) 1.0883(9) 0.2750(4) 0.151(6) Uani 1 1 d . . .
O16 O 0.0514(4) 0.8615(9) 0.2267(3) 0.137(4) Uani 1 1 d . . .
C2 C 0.1519(4) 1.2309(7) 0.0630(3) 0.088(4) Uani 1 1 d . . .
H2A H 0.1552 1.2583 0.0831 0.132 Uiso 1 1 calc R . .
H2B H 0.1280 1.2533 0.0486 0.132 Uiso 1 1 calc R . .
H2C H 0.1748 1.2438 0.0554 0.132 Uiso 1 1 calc R . .
C3 C 0.2513(3) 1.1292(6) 0.1320(2) 0.055(3) Uani 1 1 d . . .
H3A H 0.2479 1.0948 0.1133 0.083 Uiso 1 1 calc R . .
H3B H 0.2637 1.0939 0.1500 0.083 Uiso 1 1 calc R . .
H3C H 0.2681 1.1790 0.1312 0.083 Uiso 1 1 calc R . .
C4A C 0.0962(3) 1.0647(7) 0.1310(3) 0.069(3) Uani 1 1 d . . .
H4A H 0.0928 1.0329 0.1118 0.104 Uiso 1 1 calc R . .
H4B H 0.0721 1.0971 0.1304 0.104 Uiso 1 1 calc R . .
H4C H 0.1016 1.0241 0.1482 0.104 Uiso 1 1 calc R . .
C10 C 0.2276(3) 1.0521(5) 0.03579(19) 0.034(2) Uani 1 1 d . . .
H10A H 0.2522 1.0723 0.0336 0.041 Uiso 1 1 calc R . .
C11 C 0.2647(2) 0.9427(5) 0.06838(19) 0.0305(19) Uani 1 1 d . . .
C12 C 0.2918(3) 0.9234(6) 0.0517(2) 0.041(2) Uani 1 1 d . . .
H12A H 0.2860 0.9394 0.0307 0.049 Uiso 1 1 calc R . .
C13 C 0.3280(3) 0.8800(6) 0.0655(2) 0.045(2) Uani 1 1 d . . .
H13A H 0.3462 0.8677 0.0538 0.054 Uiso 1 1 calc R . .
C14 C 0.3363(2) 0.8560(6) 0.0961(2) 0.038(2) Uani 1 1 d . . .
C15 C 0.3093(3) 0.8756(6) 0.1136(2) 0.041(2) Uani 1 1 d . . .
H15A H 0.3154 0.8604 0.1347 0.049 Uiso 1 1 calc R . .
C16 C 0.2739(3) 0.9172(5) 0.09963(19) 0.036(2) Uani 1 1 d . . .
H16A H 0.2556 0.9286 0.1113 0.043 Uiso 1 1 calc R . .
C17 C 0.3948(3) 0.7739(8) 0.0934(3) 0.071(3) Uani 1 1 d . . .
H17A H 0.4181 0.7459 0.1068 0.106 Uiso 1 1 calc R . .
H17B H 0.4032 0.8194 0.0815 0.106 Uiso 1 1 calc R . .
H17C H 0.3791 0.7312 0.0794 0.106 Uiso 1 1 calc R . .
C21 C 0.1954(2) 1.1546(5) -0.00400(18) 0.031(2) Uani 1 1 d . . .
C22 C 0.1645(2) 1.2145(5) -0.01380(19) 0.034(2) Uani 1 1 d . . .
H22A H 0.1441 1.2166 -0.0036 0.041 Uiso 1 1 calc R . .
C23 C 0.1631(3) 1.2711(6) -0.0384(2) 0.043(2) Uani 1 1 d . . .
H23A H 0.1417 1.3101 -0.0449 0.052 Uiso 1 1 calc R . .
C24 C 0.1933(3) 1.2698(5) -0.0533(2) 0.036(2) Uani 1 1 d . . .
C25 C 0.2247(3) 1.2107(6) -0.0435(2) 0.042(2) Uani 1 1 d . . .
H25A H 0.2457 1.2106 -0.0531 0.051 Uiso 1 1 calc R . .
C26 C 0.2253(2) 1.1522(6) -0.0197(2) 0.037(2) Uani 1 1 d . . .
H26A H 0.2459 1.1109 -0.0141 0.045 Uiso 1 1 calc R . .
C27 C 0.1607(3) 1.3767(7) -0.0909(2) 0.062(3) Uani 1 1 d . . .
H27A H 0.1653 1.4116 -0.1076 0.093 Uiso 1 1 calc R . .
H27B H 0.1558 1.4146 -0.0750 0.093 Uiso 1 1 calc R . .
H27C H 0.1378 1.3393 -0.0988 0.093 Uiso 1 1 calc R . .
C30 C 0.1426(2) 0.8971(5) -0.0126(2) 0.032(2) Uani 1 1 d . . .
H30A H 0.1378 0.8648 -0.0311 0.038 Uiso 1 1 calc R . .
C31 C 0.1738(3) 0.7714(5) 0.01526(19) 0.034(2) Uani 1 1 d . . .
C32 C 0.2126(3) 0.7446(6) 0.0289(2) 0.042(2) Uani 1 1 d . . .
H32A H 0.2328 0.7864 0.0353 0.050 Uiso 1 1 calc R . .
C33 C 0.2220(3) 0.6557(6) 0.0334(2) 0.045(2) Uani 1 1 d . . .
H33A H 0.2484 0.6383 0.0426 0.054 Uiso 1 1 calc R . .
C34 C 0.1921(3) 0.5936(6) 0.0242(2) 0.038(2) Uani 1 1 d . . .
C35 C 0.1534(3) 0.6198(5) 0.0101(2) 0.038(2) Uani 1 1 d . . .
H35A H 0.1333 0.5779 0.0036 0.045 Uiso 1 1 calc R . .
C36 C 0.1440(3) 0.7089(5) 0.00552(19) 0.035(2) Uani 1 1 d . . .
H36A H 0.1177 0.7262 -0.0041 0.042 Uiso 1 1 calc R . .
C37 C 0.1737(3) 0.4428(6) 0.0279(3) 0.078(4) Uani 1 1 d . . .
H37A H 0.1858 0.3857 0.0320 0.117 Uiso 1 1 calc R . .
H37B H 0.1553 0.4437 0.0073 0.117 Uiso 1 1 calc R . .
H37C H 0.1593 0.4557 0.0432 0.117 Uiso 1 1 calc R . .
C41 C 0.1129(2) 1.0226(6) -0.04217(19) 0.035(2) Uani 1 1 d . . .
C42 C 0.0804(3) 1.0796(6) -0.0463(2) 0.042(2) Uani 1 1 d . . .
H42A H 0.0674 1.0851 -0.0305 0.051 Uiso 1 1 calc R . .
C43 C 0.0672(3) 1.1283(6) -0.0734(2) 0.052(3) Uani 1 1 d . . .
H43A H 0.0452 1.1656 -0.0759 0.063 Uiso 1 1 calc R . .
C44 C 0.0867(3) 1.1215(7) -0.0968(2) 0.057(3) Uani 1 1 d . . .
C45 C 0.1188(3) 1.0649(7) -0.0928(2) 0.057(3) Uani 1 1 d . . .
H45A H 0.1317 1.0596 -0.1086 0.069 Uiso 1 1 calc R . .
C46 C 0.1324(3) 1.0157(6) -0.0659(2) 0.049(3) Uani 1 1 d . . .
H46A H 0.1543 0.9784 -0.0636 0.059 Uiso 1 1 calc R . .
C47 C 0.0481(4) 1.2341(10) -0.1284(3) 0.104(5) Uani 1 1 d . . .
H47A H 0.0447 1.2614 -0.1485 0.156 Uiso 1 1 calc R . .
H47B H 0.0563 1.2775 -0.1122 0.156 Uiso 1 1 calc R . .
H47C H 0.0230 1.2085 -0.1274 0.156 Uiso 1 1 calc R . .
C50 C 0.0804(3) 0.9294(6) 0.0485(2) 0.041(2) Uani 1 1 d . . .
H50A H 0.0558 0.9076 0.0502 0.050 Uiso 1 1 calc R . .
C51 C 0.1085(2) 0.7860(5) 0.06200(19) 0.034(2) Uani 1 1 d . . .
C52 C 0.1415(3) 0.7429(6) 0.0813(2) 0.041(2) Uani 1 1 d . . .
H52A H 0.1646 0.7744 0.0909 0.049 Uiso 1 1 calc R . .
C53 C 0.1399(3) 0.6536(6) 0.0862(2) 0.042(2) Uani 1 1 d . . .
H53A H 0.1624 0.6254 0.0988 0.050 Uiso 1 1 calc R . .
C54 C 0.1056(2) 0.6049(6) 0.0730(2) 0.036(2) Uani 1 1 d . . .
C55 C 0.0722(3) 0.6478(6) 0.0539(2) 0.039(2) Uani 1 1 d . . .
H55A H 0.0488 0.6167 0.0448 0.047 Uiso 1 1 calc R . .
C56 C 0.0743(2) 0.7368(6) 0.0486(2) 0.038(2) Uani 1 1 d . . .
H56A H 0.0521 0.7648 0.0357 0.046 Uiso 1 1 calc R . .
C57 C 0.0734(3) 0.4648(6) 0.0629(2) 0.057(3) Uani 1 1 d . . .
H57A H 0.0779 0.4044 0.0692 0.085 Uiso 1 1 calc R . .
H57B H 0.0698 0.4694 0.0407 0.085 Uiso 1 1 calc R . .
H57C H 0.0497 0.4859 0.0681 0.085 Uiso 1 1 calc R . .
C61 C 0.0496(2) 1.0691(5) 0.0369(2) 0.033(2) Uani 1 1 d . . .
C62 C 0.0161(3) 1.0454(7) 0.0458(4) 0.106(6) Uani 1 1 d . . .
H62A H 0.0133 0.9877 0.0519 0.127 Uiso 1 1 calc R . .
C63 C -0.0141(3) 1.1066(7) 0.0459(4) 0.100(5) Uani 1 1 d . . .
H63A H -0.0364 1.0891 0.0525 0.121 Uiso 1 1 calc R . .
C64 C -0.0117(2) 1.1919(6) 0.0365(2) 0.039(2) Uani 1 1 d . . .
C65 C 0.0207(3) 1.2145(7) 0.0272(3) 0.063(3) Uani 1 1 d . . .
H65A H 0.0234 1.2719 0.0208 0.075 Uiso 1 1 calc R . .
C66 C 0.0504(3) 1.1529(6) 0.0268(3) 0.061(3) Uani 1 1 d . . .
H66A H 0.0720 1.1702 0.0193 0.073 Uiso 1 1 calc R . .
C67 C -0.0356(3) 1.3379(6) 0.0363(2) 0.050(3) Uani 1 1 d . . .
H67A H -0.0589 1.3694 0.0383 0.075 Uiso 1 1 calc R . .
H67B H -0.0309 1.3509 0.0164 0.075 Uiso 1 1 calc R . .
H67C H -0.0126 1.3553 0.0528 0.075 Uiso 1 1 calc R . .
C70 C 0.1510(3) 1.3670(5) 0.13413(18) 0.034(2) Uani 1 1 d . . .
H70A H 0.1423 1.4172 0.1222 0.040 Uiso 1 1 calc R . .
C71 C 0.2165(2) 1.4024(5) 0.13067(19) 0.033(2) Uani 1 1 d . . .
C72 C 0.2165(3) 1.4921(5) 0.13590(19) 0.036(2) Uani 1 1 d . . .
H72A H 0.1975 1.5160 0.1450 0.043 Uiso 1 1 calc R . .
C73 C 0.2441(3) 1.5468(6) 0.1280(2) 0.041(2) Uani 1 1 d . . .
H73A H 0.2439 1.6068 0.1320 0.050 Uiso 1 1 calc R . .
C74 C 0.2722(3) 1.5123(6) 0.1142(2) 0.047(3) Uani 1 1 d . . .
C75 C 0.2723(3) 1.4227(6) 0.1086(2) 0.054(3) Uani 1 1 d . . .
H75A H 0.2912 1.3991 0.0992 0.065 Uiso 1 1 calc R . .
C76 C 0.2445(3) 1.3677(6) 0.1167(2) 0.045(2) Uani 1 1 d . . .
H76A H 0.2448 1.3077 0.1127 0.054 Uiso 1 1 calc R . .
C77 C 0.3043(4) 1.6505(7) 0.1143(3) 0.084(4) Uani 1 1 d . . .
H77A H 0.3258 1.6771 0.1075 0.126 Uiso 1 1 calc R . .
H77B H 0.3096 1.6559 0.1366 0.126 Uiso 1 1 calc R . .
H77C H 0.2794 1.6796 0.1044 0.126 Uiso 1 1 calc R . .
C81 C 0.0842(2) 1.3478(5) 0.13720(19) 0.033(2) Uani 1 1 d . . .
C82 C 0.0531(3) 1.2884(6) 0.1254(2) 0.048(2) Uani 1 1 d . . .
H82A H 0.0591 1.2307 0.1213 0.058 Uiso 1 1 calc R . .
C83 C 0.0137(3) 1.3142(7) 0.1199(2) 0.057(3) Uani 1 1 d . . .
H83A H -0.0067 1.2739 0.1117 0.069 Uiso 1 1 calc R . .
C84 C 0.0036(3) 1.3980(8) 0.1262(2) 0.055(3) Uani 1 1 d . . .
C85 C 0.0336(3) 1.4591(7) 0.1374(2) 0.055(3) Uani 1 1 d . . .
H85A H 0.0272 1.5169 0.1409 0.066 Uiso 1 1 calc R . .
C86 C 0.0739(3) 1.4326(6) 0.1434(2) 0.051(3) Uani 1 1 d . . .
H86A H 0.0942 1.4729 0.1518 0.061 Uiso 1 1 calc R . .
C87 C -0.0481(3) 1.5037(8) 0.1253(3) 0.082(4) Uani 1 1 d . . .
H87A H -0.0770 1.5074 0.1196 0.123 Uiso 1 1 calc R . .
H87B H -0.0377 1.5442 0.1128 0.123 Uiso 1 1 calc R . .
H87C H -0.0377 1.5183 0.1471 0.123 Uiso 1 1 calc R . .
C90 C 0.1882(2) 1.3367(5) 0.22246(19) 0.032(2) Uani 1 1 d . . .
H90A H 0.1916 1.3763 0.2390 0.039 Uiso 1 1 calc R . .
C91 C 0.2478(2) 1.3911(5) 0.21074(19) 0.034(2) Uani 1 1 d . . .
C92 C 0.2413(3) 1.4798(6) 0.2147(2) 0.045(2) Uani 1 1 d . . .
H92A H 0.2173 1.4978 0.2187 0.054 Uiso 1 1 calc R . .
C93 C 0.2697(3) 1.5412(7) 0.2130(2) 0.056(3) Uani 1 1 d . . .
H93A H 0.2648 1.6004 0.2158 0.067 Uiso 1 1 calc R . .
C94 C 0.3050(3) 1.5170(7) 0.2071(2) 0.051(3) Uani 1 1 d . . .
C95 C 0.3129(3) 1.4292(7) 0.2035(2) 0.055(3) Uani 1 1 d . . .
H95A H 0.3370 1.4117 0.1997 0.066 Uiso 1 1 calc R . .
C96 C 0.2836(3) 1.3666(6) 0.2055(2) 0.046(2) Uani 1 1 d . . .
H96A H 0.2887 1.3072 0.2032 0.056 Uiso 1 1 calc R . .
C97 C 0.3660(4) 1.5594(9) 0.1955(3) 0.099(5) Uani 1 1 d . . .
H97A H 0.3815 1.6112 0.1943 0.149 Uiso 1 1 calc R . .
H97B H 0.3583 1.5314 0.1754 0.149 Uiso 1 1 calc R . .
H97C H 0.3820 1.5196 0.2106 0.149 Uiso 1 1 calc R . .
C101 C 0.1274(2) 1.2939(5) 0.23287(19) 0.034(2) Uani 1 1 d . . .
C102 C 0.0863(2) 1.2961(6) 0.2193(2) 0.041(2) Uani 1 1 d . . .
H10B H 0.0764 1.2950 0.1976 0.049 Uiso 1 1 calc R . .
C103 C 0.0596(3) 1.3001(6) 0.2380(2) 0.047(2) Uani 1 1 d . . .
H10C H 0.0320 1.3002 0.2287 0.057 Uiso 1 1 calc R . .
C104 C 0.0738(3) 1.3038(7) 0.2701(2) 0.055(3) Uani 1 1 d . . .
C105 C 0.1147(3) 1.2989(6) 0.2837(2) 0.048(2) Uani 1 1 d . . .
H10D H 0.1245 1.3004 0.3054 0.057 Uiso 1 1 calc R . .
C106 C 0.1412(3) 1.2919(6) 0.2653(2) 0.042(2) Uani 1 1 d . . .
H10E H 0.1686 1.2857 0.2747 0.051 Uiso 1 1 calc R . .
C107 C 0.0583(4) 1.3195(10) 0.3189(3) 0.101(5) Uani 1 1 d . . .
H10F H 0.0354 1.3232 0.3274 0.152 Uiso 1 1 calc R . .
H10G H 0.0739 1.3724 0.3238 0.152 Uiso 1 1 calc R . .
H10H H 0.0746 1.2699 0.3279 0.152 Uiso 1 1 calc R . .
C110 C 0.2030(3) 1.0792(6) 0.21116(19) 0.037(2) Uani 1 1 d . . .
H11A H 0.2119 1.0303 0.2237 0.044 Uiso 1 1 calc R . .
C111 C 0.2714(2) 1.1165(6) 0.2201(2) 0.038(2) Uani 1 1 d . . .
C112 C 0.2886(3) 1.1695(7) 0.2453(2) 0.053(3) Uani 1 1 d . . .
H11B H 0.2737 1.2148 0.2508 0.063 Uiso 1 1 calc R . .
C113 C 0.3280(3) 1.1555(8) 0.2625(3) 0.069(3) Uani 1 1 d . . .
H11C H 0.3393 1.1910 0.2797 0.083 Uiso 1 1 calc R . .
C114 C 0.3499(3) 1.0915(10) 0.2545(3) 0.079(4) Uani 1 1 d . . .
C115 C 0.3334(3) 1.0353(8) 0.2298(3) 0.070(4) Uani 1 1 d . . .
H11D H 0.3485 0.9896 0.2249 0.084 Uiso 1 1 calc R . .
C116 C 0.2936(3) 1.0484(7) 0.2124(2) 0.055(3) Uani 1 1 d . . .
H11E H 0.2820 1.0114 0.1957 0.066 Uiso 1 1 calc R . .
C117 C 0.4088(8) 1.0330(15) 0.2706(7) 0.210(13) Uani 1 1 d . . .
H11F H 0.4351 1.0353 0.2850 0.316 Uiso 1 1 calc R . .
H11G H 0.4112 1.0360 0.2496 0.316 Uiso 1 1 calc R . .
H11H H 0.3959 0.9789 0.2735 0.316 Uiso 1 1 calc R . .
C121 C 0.1364(3) 1.0328(6) 0.2090(2) 0.038(2) Uani 1 1 d . . .
C122 C 0.1418(3) 0.9433(6) 0.2075(2) 0.058(3) Uani 1 1 d . A .
H12B H 0.1645 0.9211 0.2027 0.069 Uiso 1 1 calc R . .
C123 C 0.1131(4) 0.8865(7) 0.2133(3) 0.073(4) Uani 1 1 d . . .
H12C H 0.1167 0.8261 0.2121 0.087 Uiso 1 1 calc R A .
C124 C 0.0795(3) 0.9178(8) 0.2207(3) 0.073(4) Uani 1 1 d . A .
C125 C 0.0752(4) 1.0060(8) 0.2229(3) 0.086(4) Uani 1 1 d . . .
H12D H 0.0530 1.0283 0.2286 0.103 Uiso 1 1 calc R A .
C126 C 0.1033(3) 1.0628(7) 0.2170(3) 0.068(3) Uani 1 1 d . A .
H12E H 0.0996 1.1231 0.2185 0.082 Uiso 1 1 calc R . .
C127 C 0.0163(14) 0.865(3) 0.2249(9) 0.119(18) Uiso 0.45(4) 1 d P A 1
C128 C 0.0484(9) 0.781(2) 0.2228(7) 0.111(14) Uiso 0.55(4) 1 d P A 2
P1 P -0.05129(8) 1.61171(19) 0.03632(7) 0.0549(7) Uani 1 1 d . . .
F1 F -0.0782(2) 1.5313(5) 0.0241(2) 0.123(3) Uani 1 1 d . . .
F2 F -0.0753(2) 1.6339(6) 0.06116(17) 0.110(3) Uani 1 1 d . . .
F3 F -0.0236(2) 1.6955(5) 0.0480(2) 0.109(3) Uani 1 1 d . . .
F4 F -0.08185(17) 1.6718(4) 0.01156(15) 0.0770(19) Uani 1 1 d . . .
F5 F -0.02104(19) 1.5514(5) 0.06086(16) 0.098(2) Uani 1 1 d . . .
F6 F -0.02569(18) 1.5945(4) 0.01220(14) 0.0772(19) Uani 1 1 d . . .
P2 P 0.22912(10) 0.8141(2) 0.17155(8) 0.0718(9) Uani 1 1 d . . .
F7A F 0.2735(3) 0.8534(11) 0.1743(2) 0.095(4) Uani 0.666(7) 1 d P B 1
F8A F 0.2482(5) 0.7330(10) 0.1827(3) 0.120(5) Uani 0.666(7) 1 d P B 1
F9A F 0.1880(3) 0.7864(9) 0.1734(3) 0.106(4) Uani 0.666(7) 1 d P B 1
F10A F 0.2128(4) 0.9146(7) 0.1621(2) 0.096(4) Uani 0.666(7) 1 d P B 1
F7B F 0.2699(7) 0.750(2) 0.1790(5) 0.095(4) Uani 0.334(7) 1 d P B 2
F8B F 0.2086(10) 0.7118(19) 0.1741(6) 0.120(5) Uani 0.334(7) 1 d P B 2
F9B F 0.1829(7) 0.8493(18) 0.1534(6) 0.106(4) Uani 0.334(7) 1 d P B 2
F10B F 0.2523(11) 0.8897(15) 0.1651(6) 0.096(4) Uani 0.334(7) 1 d P B 2
F11 F 0.2345(3) 0.8412(6) 0.20671(17) 0.126(3) Uani 1 1 d . B .
F12 F 0.22428(19) 0.7861(5) 0.13610(15) 0.089(2) Uani 1 1 d . B .
Cl1 Cl 0.0591(5) 0.8467(9) 0.1267(4) 0.120(5) Uiso 0.398(19) 1 d PD C 1
C1S C 0.0596(10) 0.7235(15) 0.1209(5) 0.086(11) Uiso 0.398(19) 1 d PD C 1
Cl2 Cl 0.0800(4) 0.6842(7) 0.1572(3) 0.105(5) Uiso 0.398(19) 1 d PD C 1
Cl3 Cl 0.0461(3) 0.8605(5) 0.1174(2) 0.096(3) Uiso 0.602(19) 1 d PD C 2
C2S C 0.0817(6) 0.7651(15) 0.1327(6) 0.106(9) Uiso 0.602(19) 1 d PD C 2
Cl4 Cl 0.0549(6) 0.6999(8) 0.1506(3) 0.193(6) Uiso 0.602(19) 1 d PD C 2
Cl5 Cl -0.0324(3) 1.0747(8) 0.1936(3) 0.196(5) Uiso 0.694(15) 1 d PD D 1
C3S C -0.0214(8) 1.0008(14) 0.1630(5) 0.140(10) Uiso 0.694(15) 1 d PD D 1
Cl6 Cl -0.0150(3) 1.0630(7) 0.1347(3) 0.172(4) Uiso 0.694(15) 1 d PD D 1
Cl7 Cl -0.0189(5) 1.0760(11) 0.1127(5) 0.135(8) Uiso 0.306(15) 1 d PD D 2
C4S C 0.0023(11) 1.121(4) 0.1534(7) 0.13(2) Uiso 0.306(15) 1 d PD D 2
Cl8 Cl -0.0319(8) 1.1069(19) 0.1725(7) 0.208(12) Uiso 0.306(15) 1 d PD D 2
Cl9 Cl 0.4155(3) 1.3309(8) 0.1982(3) 0.131(5) Uiso 0.461(11) 1 d PD E 1
C5S C 0.3709(11) 1.292(2) 0.1663(7) 0.161(19) Uiso 0.461(11) 1 d PD E 1
Cl10 Cl 0.3578(4) 1.2004(9) 0.1805(3) 0.135(5) Uiso 0.461(11) 1 d PD E 1
Cl11 Cl 0.3474(7) 1.2588(16) 0.1586(5) 0.103(10) Uiso 0.183(12) 1 d PD F 2
C6S C 0.372(3) 1.207(8) 0.1980(12) 0.15(5) Uiso 0.183(12) 1 d PD F 2
Cl12 Cl 0.4103(15) 1.152(4) 0.1922(14) 0.31(3) Uiso 0.183(12) 1 d PD F 2
Cl15 Cl 0.3862(5) 1.1057(11) 0.1738(4) 0.157(8) Uiso 0.339(12) 1 d PD G 3
C8S C 0.3744(18) 1.227(2) 0.1731(9) 0.13(2) Uiso 0.339(12) 1 d PD G 3
Cl16 Cl 0.4010(6) 1.2629(14) 0.2080(5) 0.179(9) Uiso 0.339(12) 1 d PD G 3
Cl17 Cl 0.4810(3) 1.0682(7) 0.2183(2) 0.273(7) Uiso 0.915(17) 1 d P . .
C9S C 0.4813(10) 0.999(3) 0.2474(10) 0.133(14) Uiso 0.457(8) 1 d P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 '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
O1 Mo1 N3 166.1(2) . .
O1 Mo1 N1 92.8(2) . .
N3 Mo1 N1 91.6(2) . .
O1 Mo1 N5 88.3(2) . .
N3 Mo1 N5 86.7(3) . .
N1 Mo1 N5 176.6(2) . .
O1 Mo1 Mo2 100.59(16) . .
N3 Mo1 Mo2 92.50(18) . .
N1 Mo1 Mo2 91.81(17) . .
N5 Mo1 Mo2 91.17(18) . .
O2 Mo2 N4 168.2(2) . .
O2 Mo2 N2 89.5(2) . .
N4 Mo2 N2 87.2(2) . .
O2 Mo2 Mo1 99.98(16) . .
N4 Mo2 Mo1 91.41(18) . .
N2 Mo2 Mo1 92.03(18) . .
O2 Mo2 N6 88.9(2) . .
N4 Mo2 N6 93.7(3) . .
N2 Mo2 N6 175.8(2) . .
Mo1 Mo2 N6 92.03(17) . .
O3 Mo3 N9 165.0(2) . .
O3 Mo3 N11 90.8(2) . .
N9 Mo3 N11 92.1(3) . .
O3 Mo3 N7 90.1(2) . .
N9 Mo3 N7 86.2(3) . .
N11 Mo3 N7 176.5(3) . .
O3 Mo3 Mo4 101.97(16) . .
N9 Mo3 Mo4 92.74(18) . .
N11 Mo3 Mo4 90.89(18) . .
N7 Mo3 Mo4 92.25(17) . .
O4 Mo4 N12 87.8(2) . .
O4 Mo4 N10 169.5(2) . .
N12 Mo4 N10 91.0(3) . .
O4 Mo4 N8 91.1(2) . .
N12 Mo4 N8 175.1(2) . .
N10 Mo4 N8 89.3(2) . .
O4 Mo4 Mo3 99.81(15) . .
N12 Mo4 Mo3 93.19(18) . .
N10 Mo4 Mo3 90.65(18) . .
N8 Mo4 Mo3 91.67(17) . .
O1 Zn1 O3 113.8(2) . .
O1 Zn1 O4 120.2(2) . .
O3 Zn1 O4 98.1(2) . .
O1 Zn1 O2 97.1(2) . .
O3 Zn1 O2 113.4(2) . .
O4 Zn1 O2 115.2(2) . .
C10 N1 C11 116.6(6) . .
C10 N1 Mo1 116.8(5) . .
C11 N1 Mo1 126.0(5) . .
C10 N2 C21 119.1(7) . .
C10 N2 Mo2 116.3(5) . .
C21 N2 Mo2 124.1(5) . .
C30 N3 C31 119.3(7) . .
C30 N3 Mo1 118.2(5) . .
C31 N3 Mo1 120.4(5) . .
C30 N4 C41 118.4(7) . .
C30 N4 Mo2 118.1(5) . .
C41 N4 Mo2 122.0(5) . .
C50 N5 C51 119.1(7) . .
C50 N5 Mo1 118.4(5) . .
C51 N5 Mo1 122.3(5) . .
C50 N6 C61 117.9(7) . .
C50 N6 Mo2 115.8(5) . .
C61 N6 Mo2 126.1(5) . .
C70 N7 C71 118.5(7) . .
C70 N7 Mo3 117.0(5) . .
C71 N7 Mo3 123.7(5) . .
C70 N8 C81 119.1(7) . .
C70 N8 Mo4 117.4(5) . .
C81 N8 Mo4 123.4(5) . .
C90 N9 C91 121.6(7) . .
C90 N9 Mo3 118.2(5) . .
C91 N9 Mo3 118.3(5) . .
C90 N10 C101 117.3(7) . .
C90 N10 Mo4 117.8(5) . .
C101 N10 Mo4 124.7(5) . .
C110 N11 C111 116.2(7) . .
C110 N11 Mo3 117.5(6) . .
C111 N11 Mo3 125.9(5) . .
C110 N12 C121 118.9(7) . .
C110 N12 Mo4 116.2(5) . .
C121 N12 Mo4 124.7(5) . .
Zn1 O1 Mo1 120.2(3) . .
C14 O5 C17 116.6(7) . .
C2 O2 Zn1 112.9(6) . .
C2 O2 Mo2 125.4(6) . .
Zn1 O2 Mo2 120.1(3) . .
C24 O6 C27 116.5(7) . .
C3 O3 Zn1 117.0(5) . .
C3 O3 Mo3 120.9(5) . .
Zn1 O3 Mo3 119.4(3) . .
C34 O7 C37 117.0(7) . .
C4A O4 Zn1 114.3(5) . .
C4A O4 Mo4 122.9(5) . .
Zn1 O4 Mo4 120.3(3) . .
C44 O8 C47 118.8(10) . .
C54 O9 C57 117.2(7) . .
C64 O10 C67 117.3(7) . .
C74 O11 C77 116.5(8) . .
C84 O12 C87 118.9(9) . .
C94 O13 C97 117.6(9) . .
C104 O14 C107 117.3(8) . .
C117 O15 C114 115(3) . .
C127 O16 C128 89(2) . .
C127 O16 C124 136(3) . .
C128 O16 C124 129(2) . .
N2 C10 N1 121.5(7) . .
C12 C11 C16 118.1(8) . .
C12 C11 N1 122.0(7) . .
C16 C11 N1 119.8(7) . .
C11 C12 C13 121.5(8) . .
C14 C13 C12 119.0(8) . .
C13 C14 C15 120.4(8) . .
C13 C14 O5 124.0(8) . .
C15 C14 O5 115.6(8) . .
C16 C15 C14 119.7(8) . .
C15 C16 C11 121.2(8) . .
C22 C21 C26 118.3(8) . .
C22 C21 N2 119.3(7) . .
C26 C21 N2 122.2(7) . .
C23 C22 C21 121.3(8) . .
C24 C23 C22 120.0(8) . .
C23 C24 O6 124.8(8) . .
C23 C24 C25 119.1(8) . .
O6 C24 C25 116.1(7) . .
C26 C25 C24 120.8(8) . .
C25 C26 C21 120.3(8) . .
N3 C30 N4 119.3(8) . .
C32 C31 C36 119.2(8) . .
C32 C31 N3 119.8(7) . .
C36 C31 N3 120.7(7) . .
C31 C32 C33 120.9(8) . .
C34 C33 C32 119.7(8) . .
C35 C34 O7 125.1(8) . .
C35 C34 C33 119.7(8) . .
O7 C34 C33 115.2(8) . .
C34 C35 C36 120.6(8) . .
C31 C36 C35 119.9(8) . .
C42 C41 C46 118.8(8) . .
C42 C41 N4 119.2(7) . .
C46 C41 N4 121.7(8) . .
C43 C42 C41 121.1(9) . .
C42 C43 C44 119.9(9) . .
C45 C44 O8 115.8(10) . .
C45 C44 C43 119.0(9) . .
O8 C44 C43 125.1(10) . .
C44 C45 C46 121.8(9) . .
C45 C46 C41 119.4(9) . .
N5 C50 N6 120.2(7) . .
C56 C51 C52 118.0(8) . .
C56 C51 N5 124.5(7) . .
C52 C51 N5 117.4(7) . .
C53 C52 C51 120.0(8) . .
C52 C53 C54 121.7(8) . .
O9 C54 C53 117.3(7) . .
O9 C54 C55 124.1(8) . .
C53 C54 C55 118.6(8) . .
C56 C55 C54 119.3(8) . .
C55 C56 C51 122.3(8) . .
C66 C61 C62 116.0(9) . .
C66 C61 N6 120.3(7) . .
C62 C61 N6 123.6(8) . .
C61 C62 C63 120.9(10) . .
C64 C63 C62 121.5(10) . .
C65 C64 O10 125.8(8) . .
C65 C64 C63 117.5(9) . .
O10 C64 C63 116.7(8) . .
C64 C65 C66 120.6(9) . .
C61 C66 C65 123.4(9) . .
N7 C70 N8 121.4(8) . .
C72 C71 C76 118.7(8) . .
C72 C71 N7 121.3(7) . .
C76 C71 N7 119.9(7) . .
C73 C72 C71 121.5(8) . .
C74 C73 C72 119.8(8) . .
O11 C74 C73 125.0(8) . .
O11 C74 C75 115.5(8) . .
C73 C74 C75 119.5(8) . .
C74 C75 C76 120.6(8) . .
C71 C76 C75 119.9(8) . .
C86 C81 C82 117.8(8) . .
C86 C81 N8 122.0(8) . .
C82 C81 N8 120.1(8) . .
C83 C82 C81 120.5(9) . .
C84 C83 C82 121.5(10) . .
O12 C84 C83 117.0(10) . .
O12 C84 C85 123.3(10) . .
C83 C84 C85 119.7(9) . .
C84 C85 C86 118.9(9) . .
C81 C86 C85 121.6(10) . .
N9 C90 N10 120.0(7) . .
C96 C91 C92 118.2(8) . .
C96 C91 N9 119.3(8) . .
C92 C91 N9 122.0(8) . .
C93 C92 C91 120.8(9) . .
C94 C93 C92 121.0(9) . .
C93 C94 O13 117.3(9) . .
C93 C94 C95 119.9(9) . .
O13 C94 C95 122.8(10) . .
C94 C95 C96 118.7(9) . .
C91 C96 C95 121.4(9) . .
C102 C101 C106 118.6(8) . .
C102 C101 N10 120.3(7) . .
C106 C101 N10 121.1(8) . .
C101 C102 C103 120.4(8) . .
C104 C103 C102 120.4(9) . .
O14 C104 C103 115.3(9) . .
O14 C104 C105 125.3(9) . .
C103 C104 C105 119.3(8) . .
C104 C105 C106 120.5(9) . .
C105 C106 C101 120.6(8) . .
N12 C110 N11 121.8(8) . .
C112 C111 C116 119.4(9) . .
C112 C111 N11 119.1(8) . .
C116 C111 N11 121.5(9) . .
C111 C112 C113 120.3(11) . .
C114 C113 C112 120.5(12) . .
C113 C114 C115 121.0(11) . .
C113 C114 O15 112.5(14) . .
C115 C114 O15 126.5(14) . .
C114 C115 C116 118.9(11) . .
C111 C116 C115 119.9(11) . .
C126 C121 C122 118.5(9) . .
C126 C121 N12 119.3(8) . .
C122 C121 N12 122.2(8) . .
C121 C122 C123 119.7(10) . .
C124 C123 C122 121.2(10) . .
C125 C124 O16 120.6(13) . .
C125 C124 C123 118.4(10) . .
O16 C124 C123 121.0(13) . .
C124 C125 C126 120.9(11) . .
C121 C126 C125 121.4(10) . .
F1 P1 F6 91.3(5) . .
F1 P1 F2 92.1(5) . .
F6 P1 F2 176.6(5) . .
F1 P1 F5 90.3(4) . .
F6 P1 F5 89.1(4) . .
F2 P1 F5 91.0(4) . .
F1 P1 F4 89.3(4) . .
F6 P1 F4 90.9(4) . .
F2 P1 F4 89.0(4) . .
F5 P1 F4 179.6(6) . .
F1 P1 F3 178.4(5) . .
F6 P1 F3 87.6(4) . .
F2 P1 F3 89.0(5) . .
F5 P1 F3 90.8(4) . .
F4 P1 F3 89.6(4) . .
F8A P2 F10B 121.3(14) . .
F8A P2 F9A 95.3(9) . .
F10B P2 F9A 143.1(14) . .
F8A P2 F11 87.9(7) . .
F10B P2 F11 93.4(11) . .
F9A P2 F11 83.2(6) . .
F8A P2 F12 91.6(6) . .
F10B P2 F12 86.5(10) . .
F9A P2 F12 97.3(6) . .
F11 P2 F12 179.2(5) . .
F8A P2 F7A 87.4(9) . .
F10B P2 F7A 34.2(10) . .
F9A P2 F7A 171.0(7) . .
F11 P2 F7A 88.4(5) . .
F12 P2 F7A 91.1(5) . .
F8A P2 F10A 171.7(9) . .
F10B P2 F10A 52.5(12) . .
F9A P2 F10A 90.6(7) . .
F11 P2 F10A 87.1(5) . .
F12 P2 F10A 93.4(5) . .
F7A P2 F10A 85.9(7) . .
F8A P2 F9B 137.5(12) . .
F10B P2 F9B 99.0(15) . .
F9A P2 F9B 47.3(8) . .
F11 P2 F9B 103.6(9) . .
F12 P2 F9B 77.1(9) . .
F7A P2 F9B 132.9(11) . .
F10A P2 F9B 50.3(9) . .
F8A P2 F7B 30.5(11) . .
F10B P2 F7B 91.3(15) . .
F9A P2 F7B 125.5(13) . .
F11 P2 F7B 95.0(9) . .
F12 P2 F7B 84.2(9) . .
F7A P2 F7B 58.1(11) . .
F10A P2 F7B 143.8(12) . .
F9B P2 F7B 158.0(14) . .
F8A P2 F8B 49.8(10) . .
F10B P2 F8B 166.2(14) . .
F9A P2 F8B 48.3(10) . .
F11 P2 F8B 96.5(9) . .
F12 P2 F8B 83.4(9) . .
F7A P2 F8B 136.4(12) . .
F10A P2 F8B 137.5(11) . .
F9B P2 F8B 88.0(14) . .
F7B P2 F8B 78.3(14) . .
Cl2 C1S Cl1 103.8(13) . .
Cl4 C2S Cl3 103.3(11) . .
Cl6 C3S Cl5 107.5(12) . .
Cl8 C4S Cl7 107.3(18) . .
Cl10 C5S Cl9 103.3(14) . .
Cl12 C6S Cl11 104(2) . .
Cl16 C8S Cl15 103.8(16) . .
C9S Cl17 C9S 38(2) . 2_655
C9S C9S Cl17 86(3) 2_655 .
C9S C9S Cl17 55(3) 2_655 2_655
Cl17 C9S Cl17 97(2) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.070(5) .
Mo1 N3 2.093(6) .
Mo1 N1 2.131(6) .
Mo1 N5 2.134(6) .
Mo1 Mo2 2.1469(10) .
Mo2 O2 2.063(5) .
Mo2 N4 2.100(6) .
Mo2 N2 2.139(6) .
Mo2 N6 2.163(6) .
Mo3 O3 2.057(5) .
Mo3 N9 2.093(6) .
Mo3 N11 2.127(6) .
Mo3 N7 2.141(7) .
Mo3 Mo4 2.1511(10) .
Mo4 O4 2.074(5) .
Mo4 N12 2.121(6) .
Mo4 N10 2.136(6) .
Mo4 N8 2.137(6) .
Zn1 O1 1.938(5) .
Zn1 O3 1.939(6) .
Zn1 O4 1.944(5) .
Zn1 O2 1.956(6) .
N1 C10 1.330(10) .
N1 C11 1.425(10) .
N2 C10 1.325(10) .
N2 C21 1.449(10) .
N3 C30 1.312(10) .
N3 C31 1.435(10) .
N4 C30 1.349(10) .
N4 C41 1.427(10) .
N5 C50 1.327(10) .
N5 C51 1.450(10) .
N6 C50 1.338(10) .
N6 C61 1.428(10) .
N7 C70 1.308(10) .
N7 C71 1.442(10) .
N8 C70 1.328(10) .
N8 C81 1.411(10) .
N9 C90 1.318(10) .
N9 C91 1.426(10) .
N10 C90 1.321(10) .
N10 C101 1.437(10) .
N11 C110 1.330(10) .
N11 C111 1.440(10) .
N12 C110 1.313(10) .
N12 C121 1.450(10) .
O5 C14 1.393(10) .
O5 C17 1.432(11) .
O2 C2 1.441(11) .
O6 C24 1.380(10) .
O6 C27 1.420(11) .
O3 C3 1.434(10) .
O7 C34 1.372(10) .
O7 C37 1.438(11) .
O4 C4A 1.430(11) .
O8 C44 1.377(12) .
O8 C47 1.389(14) .
O9 C54 1.373(10) .
O9 C57 1.426(10) .
O10 C64 1.357(10) .
O10 C67 1.414(10) .
O11 C74 1.365(10) .
O11 C77 1.429(12) .
O12 C84 1.364(11) .
O12 C87 1.415(13) .
O13 C94 1.378(11) .
O13 C97 1.410(14) .
O14 C104 1.366(11) .
O14 C107 1.415(12) .
O15 C117 1.09(2) .
O15 C114 1.462(17) .
O16 C127 1.19(4) .
O16 C128 1.23(3) .
O16 C124 1.370(13) .
C11 C12 1.371(11) .
C11 C16 1.390(11) .
C12 C13 1.400(12) .
C13 C14 1.362(12) .
C14 C15 1.390(12) .
C15 C16 1.368(11) .
C21 C22 1.381(11) .
C21 C26 1.389(11) .
C22 C23 1.379(11) .
C23 C24 1.376(12) .
C24 C25 1.384(12) .
C25 C26 1.375(11) .
C31 C32 1.374(11) .
C31 C36 1.380(11) .
C32 C33 1.393(12) .
C33 C34 1.377(12) .
C34 C35 1.371(12) .
C35 C36 1.395(11) .
C41 C42 1.390(12) .
C41 C46 1.393(12) .
C42 C43 1.380(12) .
C43 C44 1.382(14) .
C44 C45 1.375(14) .
C45 C46 1.378(13) .
C51 C56 1.387(11) .
C51 C52 1.391(11) .
C52 C53 1.379(12) .
C53 C54 1.385(12) .
C54 C55 1.394(11) .
C55 C56 1.379(12) .
C61 C66 1.353(12) .
C61 C62 1.365(13) .
C62 C63 1.398(14) .
C63 C64 1.371(13) .
C64 C65 1.337(12) .
C65 C66 1.391(13) .
C71 C72 1.384(11) .
C71 C76 1.385(11) .
C72 C73 1.377(11) .
C73 C74 1.377(12) .
C74 C75 1.386(13) .
C75 C76 1.388(12) .
C81 C86 1.385(12) .
C81 C82 1.392(12) .
C82 C83 1.373(12) .
C83 C84 1.368(14) .
C84 C85 1.380(14) .
C85 C86 1.401(12) .
C91 C96 1.368(12) .
C91 C92 1.386(12) .
C92 C93 1.372(13) .
C93 C94 1.361(13) .
C94 C95 1.382(14) .
C95 C96 1.408(12) .
C101 C102 1.384(11) .
C101 C106 1.386(11) .
C102 C103 1.393(12) .
C103 C104 1.375(13) .
C104 C105 1.378(13) .
C105 C106 1.383(12) .
C111 C112 1.375(13) .
C111 C116 1.384(13) .
C112 C113 1.383(14) .
C113 C114 1.337(17) .
C114 C115 1.386(17) .
C115 C116 1.396(14) .
C121 C126 1.361(12) .
C121 C122 1.379(13) .
C122 C123 1.387(13) .
C123 C124 1.373(15) .
C124 C125 1.356(16) .
C125 C126 1.374(14) .
P1 F1 1.542(7) .
P1 F6 1.579(6) .
P1 F2 1.580(7) .
P1 F5 1.583(6) .
P1 F4 1.591(6) .
P1 F3 1.593(8) .
P2 F8A 1.422(14) .
P2 F10B 1.47(3) .
P2 F9A 1.502(10) .
P2 F11 1.573(8) .
P2 F12 1.592(7) .
P2 F7A 1.617(12) .
P2 F10A 1.643(10) .
P2 F9B 1.67(3) .
P2 F7B 1.67(3) .
P2 F8B 1.73(3) .
Cl1 C1S 1.893(19) .
C1S Cl2 1.683(18) .
Cl3 C2S 1.905(18) .
C2S Cl4 1.691(17) .
Cl5 C3S 1.875(19) .
C3S Cl6 1.631(17) .
Cl7 C4S 1.88(2) .
C4S Cl8 1.64(2) .
Cl9 C5S 1.88(2) .
C5S Cl10 1.64(2) .
Cl11 C6S 1.89(2) .
C6S Cl12 1.66(2) .
Cl15 C8S 1.89(2) .
C8S Cl16 1.66(2) .
Cl17 C9S 1.66(4) .
Cl17 C9S 2.02(4) 2_655
C9S C9S 1.25(7) 2_655
C9S Cl17 2.02(4) 2_655
