#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016511.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_7016511
loop_
_publ_author_name
'Ren, Zhi-Gang'
'Sun, Sha'
'Dai, Min'
'Wang, Hui-Fang'
'Lü, Chun-Ning'
'Lang, Jian-Ping'
'Sun, Zhen-Rong'
_publ_section_title
;
 Assembly of bicyclic or monocyclic clusters from
 [(η(5)-C(5)Me(5))(2)Mo(2)(μ(3)-S)(4)(CuMeCN)(2)](2+) with
 tetraphosphine or N,P mixed ligands: syntheses, structures and
 enhanced third-order NLO performances.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8391
_journal_page_last               8398
_journal_paper_doi               10.1039/c1dt10685f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C98 H112 Cu4 Mo4 N2 P4 S8, 4(Cl O4), 4(C2 H3 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C108 H128 Cl8 Cu4 Mo4 N6 O16 P4 S8'
_chemical_formula_weight         3068.04
_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
_cell_angle_alpha                92.10(3)
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                104.51(3)
_cell_formula_units_Z            1
_cell_length_a                   13.346(3)
_cell_length_b                   15.398(3)
_cell_length_c                   16.355(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.0127
_cell_volume                     3189.2(13)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21323
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.5826
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                9236
_reflns_number_total             11507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10685f.txt
_cod_data_source_block           3^.^4MeCN^.^2CH~2~Cl~2~
_cod_original_cell_volume        3189.2(11)
_cod_database_code               7016511
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 0.52462(3) 0.26228(3) 0.26387(2) 0.02694(13) Uani 1 1 d . A .
Mo2 Mo 0.74747(3) 0.29009(3) 0.26471(2) 0.02901(13) Uani 1 1 d . A .
Cu1 Cu 0.59944(5) 0.24894(4) 0.11395(3) 0.03054(16) Uani 1 1 d . . .
Cu2 Cu 0.61237(5) 0.11392(4) 0.24745(3) 0.03012(16) Uani 1 1 d . . .
S1 S 0.46056(9) 0.14659(8) 0.16400(7) 0.0282(3) Uani 1 1 d . A .
S2 S 0.73961(9) 0.18168(8) 0.16590(7) 0.0308(3) Uani 1 1 d . A .
S3 S 0.63411(10) 0.37562(8) 0.20356(7) 0.0308(3) Uani 1 1 d . A .
S4 S 0.65021(10) 0.21746(8) 0.36123(7) 0.0314(3) Uani 1 1 d . A .
P1 P 0.59031(10) 0.28455(8) -0.01934(7) 0.0282(3) Uani 1 1 d . A .
P2 P 0.42025(10) 0.03215(8) -0.27681(7) 0.0268(3) Uani 1 1 d . . .
N1 N 0.5269(3) 0.1248(3) -0.1234(2) 0.0293(9) Uani 1 1 d . A .
C1 C 0.3942(5) 0.3437(5) 0.2531(4) 0.0535(16) Uani 1 1 d . . .
C2 C 0.3421(5) 0.2537(5) 0.2602(4) 0.0614(19) Uani 1 1 d . A .
C3 C 0.3844(4) 0.2282(4) 0.3396(4) 0.0472(15) Uani 1 1 d . . .
C4 C 0.4596(4) 0.3058(4) 0.3825(3) 0.0381(12) Uani 1 1 d . A .
C5 C 0.4654(5) 0.3761(4) 0.3294(4) 0.0447(14) Uani 1 1 d . A .
C6 C 0.3730(8) 0.4031(7) 0.1831(5) 0.105(4) Uani 1 1 d . A .
H6A H 0.3428 0.3654 0.1306 0.127 Uiso 1 1 calc R . .
H6B H 0.4394 0.4455 0.1779 0.127 Uiso 1 1 calc R . .
H6C H 0.3233 0.4365 0.1958 0.127 Uiso 1 1 calc R . .
C7 C 0.2467(6) 0.1967(7) 0.1982(6) 0.117(4) Uani 1 1 d . . .
H7A H 0.1820 0.1980 0.2180 0.140 Uiso 1 1 calc R A .
H7B H 0.2520 0.1344 0.1932 0.140 Uiso 1 1 calc R . .
H7C H 0.2449 0.2210 0.1436 0.140 Uiso 1 1 calc R . .
C8 C 0.3495(7) 0.1387(4) 0.3752(5) 0.087(3) Uani 1 1 d . A .
H8A H 0.4069 0.1305 0.4182 0.105 Uiso 1 1 calc R . .
H8B H 0.3314 0.0900 0.3306 0.105 Uiso 1 1 calc R . .
H8C H 0.2876 0.1378 0.3999 0.105 Uiso 1 1 calc R . .
C9 C 0.5137(6) 0.3142(5) 0.4736(4) 0.069(2) Uani 1 1 d . . .
H9A H 0.5740 0.3675 0.4846 0.083 Uiso 1 1 calc R A .
H9B H 0.5385 0.2604 0.4857 0.083 Uiso 1 1 calc R . .
H9C H 0.4636 0.3200 0.5092 0.083 Uiso 1 1 calc R . .
C10 C 0.5278(7) 0.4745(4) 0.3531(5) 0.087(3) Uani 1 1 d . . .
H10A H 0.4819 0.5087 0.3715 0.104 Uiso 1 1 calc R A .
H10B H 0.5536 0.5003 0.3045 0.104 Uiso 1 1 calc R . .
H10C H 0.5879 0.4773 0.3984 0.104 Uiso 1 1 calc R . .
C21 C 0.6126(4) 0.2058(3) -0.1020(3) 0.0276(10) Uani 1 1 d . . .
H21A H 0.6209 0.2378 -0.1527 0.033 Uiso 1 1 calc R A .
H21B H 0.6790 0.1889 -0.0814 0.033 Uiso 1 1 calc R . .
C22 C 0.4406(4) 0.1245(3) -0.1920(3) 0.0311(10) Uani 1 1 d . . .
H22A H 0.4552 0.1833 -0.2161 0.037 Uiso 1 1 calc R A .
H22B H 0.3747 0.1171 -0.1700 0.037 Uiso 1 1 calc R . .
C23 C 0.5127(4) 0.0617(3) -0.0613(3) 0.0278(10) Uani 1 1 d . . .
C24 C 0.4121(4) 0.0163(3) -0.0500(3) 0.0277(10) Uani 1 1 d . A .
H24 H 0.3515 0.0270 -0.0839 0.033 Uiso 1 1 calc R . .
C25 C 0.3999(4) -0.0450(3) 0.0110(3) 0.0287(10) Uani 1 1 d . . .
H25 H 0.3310 -0.0754 0.0181 0.034 Uiso 1 1 calc R A .
C26 C 0.4615(4) 0.2993(4) -0.0690(3) 0.0386(12) Uani 1 1 d . . .
C27 C 0.4510(5) 0.3490(4) -0.1393(3) 0.0468(14) Uani 1 1 d . A .
H27 H 0.5117 0.3841 -0.1566 0.056 Uiso 1 1 calc R . .
C28 C 0.3504(6) 0.3457(5) -0.1832(4) 0.0634(19) Uani 1 1 d . . .
H28 H 0.3430 0.3791 -0.2306 0.076 Uiso 1 1 calc R A .
C29 C 0.2596(6) 0.2940(5) -0.1587(5) 0.0657(19) Uani 1 1 d . A .
H29 H 0.1915 0.2930 -0.1891 0.079 Uiso 1 1 calc R . .
C30 C 0.2697(5) 0.2442(4) -0.0896(4) 0.0545(16) Uani 1 1 d . . .
H30 H 0.2090 0.2078 -0.0735 0.065 Uiso 1 1 calc R A .
C31 C 0.3705(4) 0.2487(4) -0.0445(3) 0.0426(13) Uani 1 1 d . A .
H31 H 0.3775 0.2168 0.0039 0.051 Uiso 1 1 calc R . .
C32 C 0.6904(5) 0.3888(3) -0.0258(3) 0.0400(13) Uani 1 1 d . . .
C33 C 0.6794(6) 0.4721(4) 0.0019(4) 0.0567(17) Uani 1 1 d . A .
H33 H 0.6179 0.4758 0.0219 0.068 Uiso 1 1 calc R . .
C34 C 0.7599(8) 0.5508(4) 0.0003(4) 0.084(3) Uani 1 1 d . . .
H34 H 0.7525 0.6076 0.0191 0.101 Uiso 1 1 calc R A .
C35 C 0.8484(8) 0.5458(6) -0.0284(5) 0.099(4) Uani 1 1 d . A .
H35 H 0.9019 0.5994 -0.0298 0.119 Uiso 1 1 calc R . .
C36 C 0.8615(6) 0.4643(5) -0.0553(4) 0.080(3) Uani 1 1 d . . .
H36 H 0.9238 0.4618 -0.0747 0.096 Uiso 1 1 calc R A .
C37 C 0.7818(5) 0.3844(4) -0.0540(4) 0.0569(17) Uani 1 1 d . A .
H37 H 0.7904 0.3279 -0.0723 0.068 Uiso 1 1 calc R . .
C38 C 0.5428(4) 0.0650(3) -0.3189(3) 0.0321(11) Uani 1 1 d . . .
C39 C 0.6408(4) 0.0749(4) -0.2669(3) 0.0381(12) Uani 1 1 d . A .
H39 H 0.6442 0.0626 -0.2101 0.046 Uiso 1 1 calc R . .
C40 C 0.7347(4) 0.1031(4) -0.2978(4) 0.0523(16) Uani 1 1 d . . .
H40 H 0.8011 0.1138 -0.2610 0.063 Uiso 1 1 calc R A .
C41 C 0.7304(5) 0.1150(4) -0.3807(5) 0.0583(18) Uani 1 1 d . A .
H41 H 0.7937 0.1330 -0.4017 0.070 Uiso 1 1 calc R . .
C42 C 0.6327(6) 0.1007(5) -0.4345(4) 0.0628(19) Uani 1 1 d . . .
H42 H 0.6299 0.1083 -0.4922 0.075 Uiso 1 1 calc R A .
C43 C 0.5398(5) 0.0756(4) -0.4043(3) 0.0454(14) Uani 1 1 d . A .
H43 H 0.4738 0.0654 -0.4415 0.054 Uiso 1 1 calc R . .
C44 C 0.3187(4) 0.0604(4) -0.3551(3) 0.0344(11) Uani 1 1 d . . .
C45 C 0.3286(4) 0.1514(4) -0.3738(3) 0.0402(12) Uani 1 1 d . A .
H45 H 0.3883 0.1977 -0.3468 0.048 Uiso 1 1 calc R . .
C46 C 0.2496(5) 0.1720(4) -0.4323(3) 0.0454(14) Uani 1 1 d . . .
H46 H 0.2546 0.2327 -0.4442 0.054 Uiso 1 1 calc R A .
C47 C 0.1633(5) 0.1032(5) -0.4734(4) 0.0530(16) Uani 1 1 d . A .
H47 H 0.1099 0.1169 -0.5137 0.064 Uiso 1 1 calc R . .
C48 C 0.1562(4) 0.0148(5) -0.4549(4) 0.0526(16) Uani 1 1 d . . .
H48 H 0.0981 -0.0319 -0.4836 0.063 Uiso 1 1 calc R A .
C49 C 0.2315(4) -0.0066(4) -0.3959(3) 0.0397(12) Uani 1 1 d . A .
H49 H 0.2240 -0.0672 -0.3829 0.048 Uiso 1 1 calc R . .
C50 C 1.0488(7) 0.1292(7) -0.2914(5) 0.097(3) Uani 1 1 d . . .
H50A H 1.1211 0.1247 -0.2933 0.117 Uiso 1 1 calc R . .
H50B H 1.0464 0.1445 -0.2326 0.117 Uiso 1 1 calc R . .
Cl3 Cl 1.0214(2) 0.2196(2) -0.35347(19) 0.1167(9) Uani 1 1 d . . .
Cl4 Cl 0.95722(17) 0.02211(19) -0.32698(15) 0.0978(7) Uani 1 1 d . . .
Cl1 Cl 1.21751(13) 0.41165(12) 0.40648(10) 0.0603(4) Uani 1 1 d . . .
O1 O 1.3083(4) 0.4775(6) 0.4414(5) 0.142(3) Uani 1 1 d . . .
O2 O 1.1281(4) 0.4386(5) 0.4178(4) 0.107(2) Uani 1 1 d . . .
O3 O 1.2108(6) 0.4068(6) 0.3183(4) 0.130(3) Uani 1 1 d . . .
O4 O 1.2205(7) 0.3309(6) 0.4308(7) 0.207(6) Uani 1 1 d . . .
Cl2 Cl 0.95072(14) 0.20420(13) -0.07594(11) 0.0636(4) Uani 1 1 d . . .
O5 O 0.9543(6) 0.2756(5) -0.1288(4) 0.118(2) Uani 1 1 d . A .
C53 C 1.0765(19) -0.0222(15) -0.0684(14) 0.43(2) Uani 1 1 d D . .
H53A H 1.0677 -0.0849 -0.0552 0.515 Uiso 1 1 calc R . .
H53B H 1.0078 -0.0082 -0.0768 0.515 Uiso 1 1 calc R . .
H53C H 1.1249 0.0178 -0.0221 0.515 Uiso 1 1 calc R . .
C54 C 1.1208(8) -0.0088(7) -0.1465(7) 0.091(3) Uani 1 1 d D . .
N3 N 1.1678(7) 0.0098(6) -0.1879(5) 0.100(3) Uani 1 1 d D . .
C51 C 0.7903(6) 0.3635(5) -0.2959(5) 0.080(2) Uani 1 1 d . . .
H51A H 0.8261 0.3334 -0.2525 0.096 Uiso 1 1 calc R . .
H51B H 0.8178 0.4289 -0.2842 0.096 Uiso 1 1 calc R . .
H51C H 0.8029 0.3453 -0.3503 0.096 Uiso 1 1 calc R . .
C52 C 0.6770(6) 0.3383(4) -0.2966(4) 0.0569(17) Uani 1 1 d . . .
N2 N 0.5887(5) 0.3170(4) -0.2975(4) 0.0670(16) Uani 1 1 d . . .
O6 O 0.9781(8) 0.1311(7) -0.1212(6) 0.099(3) Uiso 0.664(8) 1 d P A 1
O7 O 1.0371(6) 0.2276(6) -0.0038(6) 0.077(2) Uiso 0.664(8) 1 d P A 1
O8 O 0.8544(7) 0.1751(7) -0.0528(6) 0.091(3) Uiso 0.664(8) 1 d P A 1
O6A O 1.051(3) 0.182(2) -0.040(2) 0.185(13) Uiso 0.336(8) 1 d P A 2
O7A O 0.8851(17) 0.2249(16) -0.0130(15) 0.112(7) Uiso 0.336(8) 1 d P A 2
O8A O 0.8717(18) 0.1120(17) -0.1101(15) 0.130(9) Uiso 0.336(8) 1 d P A 2
C11 C 0.8636(3) 0.4268(3) 0.3319(3) 0.037(2) Uani 0.664(8) 1 d PG A 1
C12 C 0.8943(4) 0.4109(3) 0.2556(3) 0.043(2) Uani 0.664(8) 1 d PG A 1
C13 C 0.9287(4) 0.3373(3) 0.2584(3) 0.054(3) Uani 0.664(8) 1 d PG A 1
C14 C 0.9190(3) 0.2985(3) 0.3397(3) 0.046(3) Uani 0.664(8) 1 d PG A 1
C15 C 0.8799(3) 0.3588(3) 0.3848(3) 0.035(2) Uani 0.664(8) 1 d PG A 1
C16 C 0.8260(5) 0.5121(5) 0.3612(4) 0.083(2) Uani 0.664(8) 1 d PGU A 1
H16A H 0.8877 0.5600 0.3885 0.100 Uiso 0.664(8) 1 calc PR A 1
H16B H 0.7786 0.4943 0.4005 0.100 Uiso 0.664(8) 1 calc PR A 1
H16C H 0.7887 0.5342 0.3125 0.100 Uiso 0.664(8) 1 calc PR A 1
C17 C 0.8995(6) 0.4761(5) 0.1887(4) 0.083(2) Uani 0.664(8) 1 d PGU A 1
H17A H 0.9606 0.5280 0.2068 0.100 Uiso 0.664(8) 1 calc PR A 1
H17B H 0.8348 0.4966 0.1791 0.100 Uiso 0.664(8) 1 calc PR A 1
H17C H 0.9063 0.4460 0.1370 0.100 Uiso 0.664(8) 1 calc PR A 1
C18 C 0.9808(6) 0.3062(5) 0.1897(5) 0.083(2) Uani 0.664(8) 1 d PGU A 1
H18A H 0.9303 0.2934 0.1366 0.100 Uiso 0.664(8) 1 calc PR A 1
H18B H 1.0024 0.2516 0.2048 0.100 Uiso 0.664(8) 1 calc PR A 1
H18C H 1.0429 0.3539 0.1843 0.100 Uiso 0.664(8) 1 calc PR A 1
C19 C 0.9529(6) 0.2161(5) 0.3705(5) 0.083(2) Uani 0.664(8) 1 d PGU A 1
H19A H 0.9251 0.1992 0.4208 0.100 Uiso 0.664(8) 1 calc PR A 1
H19B H 1.0301 0.2302 0.3834 0.100 Uiso 0.664(8) 1 calc PR A 1
H19C H 0.9253 0.1660 0.3270 0.100 Uiso 0.664(8) 1 calc PR A 1
C20 C 0.8668(5) 0.3560(5) 0.4747(4) 0.083(2) Uani 0.664(8) 1 d PGU A 1
H20A H 0.8493 0.2933 0.4887 0.100 Uiso 0.664(8) 1 calc PR A 1
H20B H 0.8099 0.3832 0.4825 0.100 Uiso 0.664(8) 1 calc PR A 1
H20C H 0.9328 0.3896 0.5113 0.100 Uiso 0.664(8) 1 calc PR A 1
C11A C 0.8844(8) 0.4242(7) 0.2664(6) 0.048(3) Uani 0.336(8) 1 d PG A 2
C12A C 0.9320(7) 0.3485(7) 0.2424(6) 0.048(3) Uani 0.336(8) 1 d PG A 2
C13A C 0.9342(6) 0.2899(6) 0.3079(6) 0.048(3) Uani 0.336(8) 1 d PG A 2
C14A C 0.8992(6) 0.3197(6) 0.3706(5) 0.048(3) Uani 0.336(8) 1 d PG A 2
C15A C 0.8741(7) 0.4000(6) 0.3581(5) 0.048(3) Uani 0.336(8) 1 d PG A 2
C16A C 0.8837(12) 0.4984(10) 0.2081(9) 0.065(3) Uani 0.336(8) 1 d PG A 2
H16D H 0.9553 0.5377 0.2142 0.079 Uiso 0.336(8) 1 calc PR A 2
H16E H 0.8364 0.5338 0.2220 0.079 Uiso 0.336(8) 1 calc PR A 2
H16F H 0.8589 0.4718 0.1504 0.079 Uiso 0.336(8) 1 calc PR A 2
C17A C 0.9678(12) 0.3306(10) 0.1598(9) 0.065(3) Uani 0.336(8) 1 d PG A 2
H17D H 1.0422 0.3628 0.1644 0.079 Uiso 0.336(8) 1 calc PR A 2
H17E H 0.9248 0.3519 0.1138 0.079 Uiso 0.336(8) 1 calc PR A 2
H17F H 0.9591 0.2659 0.1489 0.079 Uiso 0.336(8) 1 calc PR A 2
C18A C 0.9666(10) 0.2005(9) 0.3117(9) 0.065(3) Uani 0.336(8) 1 d PG A 2
H18D H 1.0360 0.2104 0.3482 0.079 Uiso 0.336(8) 1 calc PR A 2
H18E H 0.9701 0.1787 0.2555 0.079 Uiso 0.336(8) 1 calc PR A 2
H18F H 0.9144 0.1557 0.3338 0.079 Uiso 0.336(8) 1 calc PR A 2
C19A C 0.9055(10) 0.2942(9) 0.4585(8) 0.065(3) Uani 0.336(8) 1 d PG A 2
H19D H 0.8926 0.2287 0.4587 0.079 Uiso 0.336(8) 1 calc PR A 2
H19E H 0.8521 0.3138 0.4830 0.079 Uiso 0.336(8) 1 calc PR A 2
H19F H 0.9758 0.3233 0.4913 0.079 Uiso 0.336(8) 1 calc PR A 2
C20A C 0.8343(11) 0.4755(9) 0.4006(8) 0.065(3) Uani 0.336(8) 1 d PG A 2
H20D H 0.7968 0.4504 0.4443 0.079 Uiso 0.336(8) 1 calc PR A 2
H20E H 0.7864 0.4973 0.3586 0.079 Uiso 0.336(8) 1 calc PR A 2
H20F H 0.8949 0.5256 0.4254 0.079 Uiso 0.336(8) 1 calc PR A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
S1 Mo1 S3 105.35(5) . .
S1 Mo1 S4 105.37(5) . .
S3 Mo1 S4 101.00(5) . .
S1 Mo1 C1 105.59(18) . .
S3 Mo1 C1 90.89(17) . .
S4 Mo1 C1 142.37(15) . .
S1 Mo1 C3 97.96(15) . .
S3 Mo1 C3 145.38(15) . .
S4 Mo1 C3 96.97(16) . .
C1 Mo1 C3 57.9(2) . .
S1 Mo1 C5 138.96(16) . .
S3 Mo1 C5 88.73(13) . .
S4 Mo1 C5 109.48(16) . .
C1 Mo1 C5 34.5(2) . .
C3 Mo1 C5 57.28(19) . .
S1 Mo1 C2 83.99(16) . .
S3 Mo1 C2 122.6(2) . .
S4 Mo1 C2 131.51(19) . .
C1 Mo1 C2 34.3(2) . .
C3 Mo1 C2 34.8(2) . .
C5 Mo1 C2 56.7(2) . .
S1 Mo1 C4 132.39(13) . .
S3 Mo1 C4 117.92(13) . .
S4 Mo1 C4 85.77(14) . .
C1 Mo1 C4 57.4(2) . .
C3 Mo1 C4 34.44(19) . .
C5 Mo1 C4 34.21(18) . .
C2 Mo1 C4 56.9(2) . .
S1 Mo1 Cu1 54.98(4) . .
S3 Mo1 Cu1 51.59(4) . .
S4 Mo1 Cu1 102.41(4) . .
C1 Mo1 Cu1 112.72(14) . .
C3 Mo1 Cu1 150.02(15) . .
C5 Mo1 Cu1 133.28(13) . .
C2 Mo1 Cu1 120.36(16) . .
C4 Mo1 Cu1 167.47(13) . .
S1 Mo1 Cu2 54.89(4) . .
S3 Mo1 Cu2 102.76(4) . .
S4 Mo1 Cu2 51.61(4) . .
C1 Mo1 Cu2 158.40(18) . .
C3 Mo1 Cu2 111.59(15) . .
C5 Mo1 Cu2 159.12(15) . .
C2 Mo1 Cu2 125.99(19) . .
C4 Mo1 Cu2 126.32(13) . .
Cu1 Mo1 Cu2 65.86(3) . .
S1 Mo1 Mo2 98.88(5) . .
S3 Mo1 Mo2 52.28(4) . .
S4 Mo1 Mo2 52.22(4) . .
C1 Mo1 Mo2 140.37(18) . .
C3 Mo1 Mo2 147.96(16) . .
C5 Mo1 Mo2 119.41(14) . .
C2 Mo1 Mo2 174.6(2) . .
C4 Mo1 Mo2 122.53(14) . .
Cu1 Mo1 Mo2 58.80(3) . .
Cu2 Mo1 Mo2 59.09(3) . .
S2 Mo2 C15A 139.4(2) . .
S2 Mo2 C14A 114.1(3) . .
C15A Mo2 C14A 33.97(15) . .
S2 Mo2 S4 105.71(5) . .
C15A Mo2 S4 98.4(2) . .
C14A Mo2 S4 88.1(2) . .
S2 Mo2 S3 105.98(5) . .
C15A Mo2 S3 101.1(2) . .
C14A Mo2 S3 135.0(2) . .
S4 Mo2 S3 100.40(5) . .
S2 Mo2 C14 97.64(13) . .
C15A Mo2 C14 46.0(2) . .
C14A Mo2 C14 17.4(2) . .
S4 Mo2 C14 98.40(12) . .
S3 Mo2 C14 144.33(11) . .
S2 Mo2 C13 84.95(13) . .
C15A Mo2 C13 55.3(2) . .
C14A Mo2 C13 49.0(2) . .
S4 Mo2 C13 135.12(12) . .
S3 Mo2 C13 118.70(12) . .
C14 Mo2 C13 36.75(9) . .
S2 Mo2 C12 106.71(12) . .
C15A Mo2 C12 43.6(2) . .
C14A Mo2 C12 60.8(2) . .
S4 Mo2 C12 142.03(11) . .
S3 Mo2 C12 89.19(12) . .
C14 Mo2 C12 58.14(13) . .
C13 Mo2 C12 32.47(8) . .
S2 Mo2 C11 139.97(11) . .
C15A Mo2 C11 15.3(2) . .
C14A Mo2 C11 48.1(2) . .
S4 Mo2 C11 108.47(11) . .
S3 Mo2 C11 87.79(11) . .
C14 Mo2 C11 57.46(13) . .
C13 Mo2 C11 56.03(13) . .
C12 Mo2 C11 34.67(8) . .
S2 Mo2 C11A 114.3(2) . .
C15A Mo2 C11A 39.02(18) . .
C14A Mo2 C11A 60.9(3) . .
S4 Mo2 C11A 136.5(2) . .
S3 Mo2 C11A 84.7(2) . .
C14 Mo2 C11A 61.0(3) . .
C13 Mo2 C11A 39.4(3) . .
C12 Mo2 C11A 8.0(3) . .
C11 Mo2 C11A 28.1(3) . .
S2 Mo2 C15 132.14(13) . .
C15A Mo2 C15 19.2(2) . .
C14A Mo2 C15 18.3(2) . .
S4 Mo2 C15 85.56(10) . .
S3 Mo2 C15 117.68(12) . .
C14 Mo2 C15 34.57(8) . .
C13 Mo2 C15 58.03(13) . .
C12 Mo2 C15 57.92(13) . .
C11 Mo2 C15 34.53(8) . .
C11A Mo2 C15 55.2(2) . .
S2 Mo2 C13A 85.6(2) . .
C15A Mo2 C13A 55.4(2) . .
C14A Mo2 C13A 31.52(13) . .
S4 Mo2 C13A 109.4(2) . .
S3 Mo2 C13A 143.8(2) . .
C14 Mo2 C13A 14.4(2) . .
C13 Mo2 C13A 26.6(2) . .
C12 Mo2 C13A 54.6(2) . .
C11 Mo2 C13A 63.9(2) . .
C11A Mo2 C13A 59.6(2) . .
C15 Mo2 C13A 47.5(2) . .
P1 Cu1 S3 110.90(5) . .
P1 Cu1 S2 114.95(5) . .
S3 Cu1 S2 103.36(6) . .
P1 Cu1 S1 124.46(6) . .
S3 Cu1 S1 102.56(5) . .
S2 Cu1 S1 97.92(5) . .
P1 Cu1 Mo2 137.74(4) . .
S3 Cu1 Mo2 53.98(4) . .
S2 Cu1 Mo2 50.44(4) . .
S1 Cu1 Mo2 97.79(4) . .
P1 Cu1 Mo1 146.76(4) . .
S3 Cu1 Mo1 53.38(4) . .
S2 Cu1 Mo1 97.94(4) . .
S1 Cu1 Mo1 50.34(4) . .
Mo2 Cu1 Mo1 61.78(2) . .
P2 Cu2 S4 115.24(5) 2_655 .
P2 Cu2 S2 123.83(6) 2_655 .
S4 Cu2 S2 102.64(5) . .
P2 Cu2 S1 112.01(6) 2_655 .
S4 Cu2 S1 102.19(6) . .
S2 Cu2 S1 97.67(5) . .
P2 Cu2 Mo2 150.76(4) 2_655 .
S4 Cu2 Mo2 53.56(4) . .
S2 Cu2 Mo2 50.14(4) . .
S1 Cu2 Mo2 97.17(4) . .
P2 Cu2 Mo1 138.25(4) 2_655 .
S4 Cu2 Mo1 53.13(4) . .
S2 Cu2 Mo1 97.49(4) . .
S1 Cu2 Mo1 50.12(4) . .
Mo2 Cu2 Mo1 61.39(2) . .
Mo1 S1 Cu1 74.68(5) . .
Mo1 S1 Cu2 74.99(5) . .
Cu1 S1 Cu2 79.74(5) . .
Mo2 S2 Cu1 74.27(5) . .
Mo2 S2 Cu2 74.76(5) . .
Cu1 S2 Cu2 79.81(5) . .
Cu1 S3 Mo1 75.02(4) . .
Cu1 S3 Mo2 74.23(5) . .
Mo1 S3 Mo2 75.81(4) . .
Cu2 S4 Mo1 75.26(5) . .
Cu2 S4 Mo2 74.70(4) . .
Mo1 S4 Mo2 75.84(4) . .
C32 P1 C26 107.6(3) . .
C32 P1 C21 101.9(2) . .
C26 P1 C21 100.4(2) . .
C32 P1 Cu1 110.72(16) . .
C26 P1 Cu1 114.09(17) . .
C21 P1 Cu1 120.71(15) . .
C44 P2 C38 105.0(2) . .
C44 P2 C22 100.5(2) . .
C38 P2 C22 102.8(2) . .
C44 P2 Cu2 115.80(17) . 2_655
C38 P2 Cu2 110.43(16) . 2_655
C22 P2 Cu2 120.48(15) . 2_655
C23 N1 C21 117.7(4) . .
C23 N1 C22 120.6(4) . .
C21 N1 C22 118.4(4) . .
C2 C1 C5 107.4(5) . .
C2 C1 C6 128.8(7) . .
C5 C1 C6 123.4(7) . .
C2 C1 Mo1 73.7(4) . .
C5 C1 Mo1 73.3(3) . .
C6 C1 Mo1 123.9(4) . .
C1 C2 C3 108.8(5) . .
C1 C2 C7 125.3(8) . .
C3 C2 C7 125.5(8) . .
C1 C2 Mo1 72.0(3) . .
C3 C2 Mo1 72.3(3) . .
C7 C2 Mo1 127.7(4) . .
C4 C3 C2 106.9(5) . .
C4 C3 C8 125.8(6) . .
C2 C3 C8 127.1(6) . .
C4 C3 Mo1 73.3(3) . .
C2 C3 Mo1 72.9(3) . .
C8 C3 Mo1 123.3(4) . .
C5 C4 C3 108.2(5) . .
C5 C4 C9 126.0(5) . .
C3 C4 C9 125.4(6) . .
C5 C4 Mo1 72.4(3) . .
C3 C4 Mo1 72.2(3) . .
C9 C4 Mo1 126.9(4) . .
C4 C5 C1 108.7(5) . .
C4 C5 C10 126.0(6) . .
C1 C5 C10 124.8(6) . .
C4 C5 Mo1 73.4(3) . .
C1 C5 Mo1 72.2(3) . .
C10 C5 Mo1 126.1(4) . .
N1 C21 P1 112.6(3) . .
N1 C22 P2 112.9(3) . .
C25 C23 C24 118.7(4) 2_655 .
C25 C23 N1 119.8(4) 2_655 .
C24 C23 N1 121.5(4) . .
C23 C24 C25 120.6(4) . .
C23 C25 C24 120.7(4) 2_655 .
C31 C26 C27 119.2(5) . .
C31 C26 P1 118.7(4) . .
C27 C26 P1 121.3(4) . .
C28 C27 C26 119.1(6) . .
C27 C28 C29 121.3(6) . .
C30 C29 C28 119.8(6) . .
C29 C30 C31 119.1(6) . .
C30 C31 C26 121.5(5) . .
C37 C32 C33 119.5(6) . .
C37 C32 P1 119.5(4) . .
C33 C32 P1 120.9(5) . .
C32 C33 C34 119.8(7) . .
C35 C34 C33 120.2(7) . .
C34 C35 C36 121.0(7) . .
C35 C36 C37 119.7(8) . .
C32 C37 C36 119.8(7) . .
C39 C38 C43 118.3(5) . .
C39 C38 P2 120.2(4) . .
C43 C38 P2 121.3(4) . .
C38 C39 C40 120.6(5) . .
C41 C40 C39 120.1(6) . .
C40 C41 C42 119.9(5) . .
C43 C42 C41 120.5(6) . .
C42 C43 C38 120.4(6) . .
C49 C44 C45 119.6(5) . .
C49 C44 P2 120.4(4) . .
C45 C44 P2 120.0(4) . .
C46 C45 C44 119.2(5) . .
C45 C46 C47 120.1(6) . .
C48 C47 C46 119.5(5) . .
C49 C48 C47 121.3(6) . .
C48 C49 C44 120.2(6) . .
Cl4 C50 Cl3 112.9(4) . .
O4 Cl1 O1 112.3(6) . .
O4 Cl1 O2 114.9(6) . .
O1 Cl1 O2 110.4(4) . .
O4 Cl1 O3 107.2(6) . .
O1 Cl1 O3 107.2(5) . .
O2 Cl1 O3 104.1(4) . .
O8 Cl2 O5 112.7(5) . .
O8 Cl2 O7 111.7(5) . .
O5 Cl2 O7 111.5(5) . .
O8 Cl2 O6A 127.5(13) . .
O5 Cl2 O6A 118.8(13) . .
O7 Cl2 O6A 38.8(13) . .
O8 Cl2 O6 111.9(6) . .
O5 Cl2 O6 106.8(5) . .
O7 Cl2 O6 101.6(5) . .
O6A Cl2 O6 62.9(13) . .
O8 Cl2 O7A 37.2(8) . .
O5 Cl2 O7A 103.8(9) . .
O7 Cl2 O7A 83.6(9) . .
O6A Cl2 O7A 116.2(16) . .
O6 Cl2 O7A 144.3(9) . .
O8 Cl2 O8A 57.3(9) . .
O5 Cl2 O8A 116.9(9) . .
O7 Cl2 O8A 130.6(9) . .
O6A Cl2 O8A 105.0(15) . .
O6 Cl2 O8A 55.8(9) . .
O7A Cl2 O8A 93.9(12) . .
N3 C54 C53 164.6(17) . .
N2 C52 C51 178.8(8) . .
C12 C11 C15 109.5 . .
C12 C11 C16 127.3 . .
C15 C11 C16 123.0 . .
C12 C11 Mo2 72.60(15) . .
C15 C11 Mo2 73.86(14) . .
C16 C11 Mo2 124.25(15) . .
C13 C12 C11 108.8 . .
C13 C12 C17 127.2 . .
C11 C12 C17 123.5 . .
C13 C12 Mo2 73.65(15) . .
C11 C12 Mo2 72.73(15) . .
C17 C12 Mo2 126.04(14) . .
C12 C13 C14 109.4 . .
C12 C13 C18 122.7 . .
C14 C13 C18 127.6 . .
C12 C13 Mo2 73.88(15) . .
C14 C13 Mo2 71.54(14) . .
C18 C13 Mo2 125.91(14) . .
C15 C14 C13 105.3 . .
C15 C14 C19 127.4 . .
C13 C14 C19 127.1 . .
C15 C14 Mo2 74.11(15) . .
C13 C14 Mo2 71.72(15) . .
C19 C14 Mo2 122.78(15) . .
C14 C15 C11 106.9 . .
C14 C15 C20 126.8 . .
C11 C15 C20 126.1 . .
C14 C15 Mo2 71.32(15) . .
C11 C15 Mo2 71.61(14) . .
C20 C15 Mo2 126.10(15) . .
C16A C11A C12A 117.4 . .
C16A C11A C15A 143.0 . .
C12A C11A C15A 98.1 . .
C16A C11A Mo2 127.1(3) . .
C12A C11A Mo2 75.8(3) . .
C15A C11A Mo2 69.1(3) . .
C13A C12A C11A 109.1 . .
C13A C12A C17A 122.7 . .
C11A C12A C17A 128.1 . .
C13A C12A Mo2 72.0(3) . .
C11A C12A Mo2 67.8(3) . .
C17A C12A Mo2 123.8(3) . .
C14A C13A C12A 110.7 . .
C14A C13A C18A 119.8 . .
C12A C13A C18A 129.5 . .
C14A C13A Mo2 69.4(3) . .
C12A C13A Mo2 74.6(3) . .
C18A C13A Mo2 120.6(3) . .
C13A C14A C15A 112.9 . .
C13A C14A C19A 131.1 . .
C15A C14A C19A 114.2 . .
C13A C14A Mo2 79.1(3) . .
C15A C14A Mo2 72.9(3) . .
C19A C14A Mo2 127.0(3) . .
C14A C15A C11A 108.7 . .
C14A C15A C20A 143.1 . .
C11A C15A C20A 108.2 . .
C14A C15A Mo2 73.2(3) . .
C11A C15A Mo2 71.8(3) . .
C20A C15A Mo2 117.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 S1 2.2571(15) .
Mo1 S3 2.3494(14) .
Mo1 S4 2.3501(15) .
Mo1 C1 2.374(6) .
Mo1 C3 2.387(5) .
Mo1 C5 2.389(5) .
Mo1 C2 2.395(6) .
Mo1 C4 2.402(5) .
Mo1 Cu1 2.8277(9) .
Mo1 Cu2 2.8408(10) .
Mo1 Mo2 2.8940(9) .
Mo2 S2 2.2502(15) .
Mo2 C15A 2.347(9) .
Mo2 C14A 2.351(8) .
Mo2 S4 2.3589(14) .
Mo2 S3 2.3612(15) .
Mo2 C14 2.365(4) .
Mo2 C13 2.368(5) .
Mo2 C12 2.371(5) .
Mo2 C11 2.372(4) .
Mo2 C11A 2.386(10) .
Mo2 C15 2.401(4) .
Mo2 C13A 2.466(8) .
Cu1 P1 2.2570(14) .
Cu1 S3 2.2938(15) .
Cu1 S2 2.3997(15) .
Cu1 S1 2.4010(15) .
Cu2 P2 2.2676(14) 2_655
Cu2 S4 2.3025(15) .
Cu2 S2 2.4039(15) .
Cu2 S1 2.4060(15) .
P1 C32 1.833(5) .
P1 C26 1.837(5) .
P1 C21 1.895(5) .
P2 C44 1.838(5) .
P2 C38 1.850(5) .
P2 C22 1.883(5) .
P2 Cu2 2.2676(14) 2_655
N1 C23 1.435(5) .
N1 C21 1.447(6) .
N1 C22 1.455(6) .
C1 C2 1.406(10) .
C1 C5 1.414(8) .
C1 C6 1.522(9) .
C2 C3 1.430(9) .
C2 C7 1.527(9) .
C3 C4 1.418(8) .
C3 C8 1.513(8) .
C4 C5 1.409(7) .
C4 C9 1.520(8) .
C5 C10 1.532(8) .
C23 C25 1.388(7) 2_655
C23 C24 1.398(6) .
C24 C25 1.401(6) .
C25 C23 1.388(7) 2_655
C26 C31 1.403(7) .
C26 C27 1.410(7) .
C27 C28 1.392(9) .
C28 C29 1.407(10) .
C29 C30 1.394(9) .
C30 C31 1.397(8) .
C32 C37 1.395(8) .
C32 C33 1.396(8) .
C33 C34 1.408(10) .
C34 C35 1.366(13) .
C35 C36 1.377(13) .
C36 C37 1.415(8) .
C38 C39 1.396(7) .
C38 C43 1.406(7) .
C39 C40 1.409(7) .
C40 C41 1.368(9) .
C41 C42 1.397(9) .
C42 C43 1.388(8) .
C44 C49 1.389(7) .
C44 C45 1.425(7) .
C45 C46 1.398(8) .
C46 C47 1.400(9) .
C47 C48 1.390(9) .
C48 C49 1.375(8) .
C50 Cl4 1.794(9) .
C50 Cl3 1.825(9) .
Cl1 O4 1.328(8) .
Cl1 O1 1.385(6) .
Cl1 O2 1.398(6) .
Cl1 O3 1.427(6) .
Cl2 O8 1.376(10) .
Cl2 O5 1.420(6) .
Cl2 O7 1.457(8) .
Cl2 O6A 1.48(3) .
Cl2 O6 1.480(10) .
Cl2 O7A 1.54(2) .
Cl2 O8A 1.56(2) .
C53 C54 1.502(13) .
C54 N3 1.006(10) .
C51 C52 1.461(10) .
C52 N2 1.138(8) .
C11 C12 1.413(3) .
C11 C15 1.417(3) .
C11 C16 1.606(3) .
C12 C13 1.325(3) .
C12 C17 1.511(3) .
C13 C14 1.492(3) .
C13 C18 1.543(3) .
C14 C15 1.417(3) .
C14 C19 1.522(3) .
C15 C20 1.513(3) .
C11A C16A 1.515(5) .
C11A C12A 1.532(5) .
C11A C15A 1.581(6) .
C12A C13A 1.426(5) .
C12A C17A 1.549(6) .
C13A C14A 1.313(5) .
C13A C18A 1.542(6) .
C14A C15A 1.372(5) .
C14A C19A 1.498(5) .
C15A C20A 1.582(6) .
