#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000935.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_7000935
loop_
_publ_author_name
'Ren, Zhi-Gang'
'Yang, Jun-Yi'
'Song, Ying-Lin'
'Li, Ni-Ya'
'Li, Hong-Xi'
'Chen, Yang'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 From trans-[(η5-C5Me5)2Mo2S2(μ-S)2] to
 [(η5-C5Me5)2Mo2(μ3-S)4(CuMeCN)2]2+ to
 [(η5-C5Me5)2Mo2(μ3-S)4Cu2]-based polymeric and dimeric clusters:
 syntheses, structures and enhanced third-order non-linear optical
 performances
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_page_last               2587
_journal_paper_doi               10.1039/b819240e
_journal_year                    2009
_chemical_formula_moiety         'C64 H84 Cu4 Mo4 N4 S8, 4(PF6), 2(CH3CN)'
_chemical_formula_sum            'C68 H90 Cu4 F24 Mo4 N6 P4 S8'
_chemical_formula_weight         2465.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.236(2)
_cell_length_b                   14.236(2)
_cell_length_c                   22.440(5)
_cell_measurement_reflns_used    15990
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0043
_cell_volume                     4547.8(14)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45299
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.5266
_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    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0779
_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)+(0.0780P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                3865
_reflns_number_total             4177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819240e.txt
_cod_data_source_block           62MeCN
_cod_original_cell_volume        4547.8(13)
_cod_database_code               7000935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -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 0.42832(6) 0.42925(6) 0.77804(3) 0.0289(2) Uani 1 1 d . . .
Cu1 Cu 0.42935(10) 0.57256(10) 0.69543(4) 0.0382(3) Uani 1 1 d . . .
S1 S 0.4086(2) 0.4067(2) 0.68011(10) 0.0382(5) Uani 1 1 d . . .
S2 S 0.4114(2) 0.58957(19) 0.79499(9) 0.0353(4) Uani 1 1 d . . .
C1 C 0.4102(8) 0.3152(10) 0.8542(6) 0.058(4) Uani 1 1 d . . .
C2 C 0.3616(9) 0.3970(9) 0.8722(4) 0.058(4) Uani 1 1 d U . .
C3 C 0.2871(7) 0.4095(9) 0.8306(5) 0.050(3) Uani 1 1 d . . .
C4 C 0.2903(7) 0.3375(7) 0.7881(5) 0.037(2) Uani 1 1 d . . .
C5 C 0.3697(8) 0.2784(8) 0.8019(6) 0.050(3) Uani 1 1 d U . .
C6 C 0.4878(11) 0.2705(10) 0.8903(6) 0.079(4) Uani 1 1 d . . .
H6A H 0.4604 0.2272 0.9195 0.118 Uiso 1 1 calc R . .
H6B H 0.5233 0.3195 0.9112 0.118 Uiso 1 1 calc R . .
H6C H 0.5300 0.2358 0.8637 0.118 Uiso 1 1 calc R . .
C7 C 0.3755(12) 0.4561(12) 0.9254(5) 0.090(5) Uani 1 1 d . . .
H7A H 0.4345 0.4386 0.9450 0.136 Uiso 1 1 calc R . .
H7B H 0.3231 0.4468 0.9531 0.136 Uiso 1 1 calc R . .
H7C H 0.3783 0.5223 0.9135 0.136 Uiso 1 1 calc R . .
C8 C 0.2088(8) 0.4781(9) 0.8374(7) 0.073(4) Uani 1 1 d . . .
H8A H 0.1588 0.4501 0.8616 0.110 Uiso 1 1 calc R . .
H8B H 0.1839 0.4944 0.7980 0.110 Uiso 1 1 calc R . .
H8C H 0.2322 0.5350 0.8570 0.110 Uiso 1 1 calc R . .
C9 C 0.2189(8) 0.3177(9) 0.7412(7) 0.068(4) Uani 1 1 d . . .
H9A H 0.1825 0.3747 0.7332 0.102 Uiso 1 1 calc R . .
H9B H 0.1767 0.2678 0.7549 0.102 Uiso 1 1 calc R . .
H9C H 0.2507 0.2975 0.7046 0.102 Uiso 1 1 calc R . .
C10 C 0.3953(10) 0.1897(8) 0.7702(7) 0.074(4) Uani 1 1 d . . .
H10A H 0.4638 0.1824 0.7701 0.111 Uiso 1 1 calc R . .
H10B H 0.3724 0.1924 0.7291 0.111 Uiso 1 1 calc R . .
H10C H 0.3667 0.1360 0.7907 0.111 Uiso 1 1 calc R . .
C11 C 0.3662(8) 0.7278(9) 0.6221(6) 0.049(3) Uani 1 1 d . . .
H11 H 0.4227 0.7568 0.6351 0.058 Uiso 1 1 calc R . .
C12 C 0.2709(7) 0.6016(7) 0.6187(5) 0.040(3) Uani 1 1 d . . .
H12 H 0.2561 0.5393 0.6306 0.048 Uiso 1 1 calc R . .
C13 C 0.2080(8) 0.6471(8) 0.5803(5) 0.048(3) Uani 1 1 d . . .
H13 H 0.1546 0.6151 0.5650 0.058 Uiso 1 1 calc R . .
C14 C 0.3077(8) 0.7787(7) 0.5868(5) 0.046(3) Uani 1 1 d . . .
H14 H 0.3234 0.8416 0.5769 0.055 Uiso 1 1 calc R . .
C15 C 0.2251(7) 0.7394(7) 0.5652(4) 0.038(3) Uani 1 1 d . . .
C16 C 0.1581(9) 0.7947(9) 0.5265(4) 0.066(5) Uani 1 1 d . . .
H16A H 0.1273 0.8435 0.5512 0.079 Uiso 1 1 calc R . .
H16B H 0.1085 0.7519 0.5116 0.079 Uiso 1 1 calc R . .
P2 P 0.0000 0.5000 0.6741(4) 0.0588(17) Uani 1 4 d S . .
F7 F -0.1101(5) 0.5051(6) 0.6750(6) 0.107(4) Uani 1 1 d . . .
F6 F 0.0000 0.5000 0.7439(8) 0.091(5) Uani 1 4 d S . .
F5 F 0.0000 0.5000 0.6069(12) 0.148(10) Uani 1 4 d S . .
P1 P 0.2772(2) 0.7228(2) 1.0000 0.139(4) Uani 1 2 d SD . .
F1 F 0.2769(12) 0.7193(13) 0.9292(4) 0.231(9) Uani 1 1 d D . .
F2 F 0.2027(6) 0.7973(6) 1.0000 0.39(3) Uani 1 2 d SD . .
F3 F 0.3386(18) 0.6394(12) 1.0059(11) 0.141(11) Uani 0.50 1 d PD . .
F4 F 0.3590(12) 0.7934(11) 0.9969(10) 0.39(2) Uani 1 1 d D . .
P3 P 0.0000 0.5000 0.4138(5) 0.092(3) Uani 1 4 d SD . .
C17 C 0.5000 0.0000 0.9894(15) 0.18(2) Uani 1 4 d SD . .
C18 C 0.5000 0.0000 0.9251(15) 0.105(12) Uani 1 4 d SD . .
N1 N 0.3496(6) 0.6392(6) 0.6396(3) 0.0395(17) Uani 1 1 d . . .
N2 N 0.5000 0.0000 0.8736(18) 0.110(11) Uani 1 4 d S . .
F8 F -0.009(3) 0.4212(14) 0.3644(8) 0.149(12) Uani 0.50 1 d PD . .
F9 F -0.0055(19) 0.4170(15) 0.4614(10) 0.143(12) Uani 0.50 1 d PD . .
F10 F 0.1095(10) 0.4901(14) 0.4134(18) 0.174(18) Uani 0.50 1 d PD . .
C20 C 0.5000 0.5000 0.5000 0.067(6) Uani 1 4 d SD . .
C19 C 0.5725(10) 0.4275(10) 0.5000 0.129(11) Uani 0.50 2 d SPD . .
N3 N 0.554(2) 0.446(2) 0.5000 0.129(11) Uani 0.50 2 d SP . .
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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S1 Mo1 S2 106.76(10) . . ?
S1 Mo1 S2 105.47(10) . 2_665 ?
S2 Mo1 S2 100.82(7) . 2_665 ?
S1 Mo1 C3 111.6(3) . . ?
S2 Mo1 C3 86.9(3) . . ?
S2 Mo1 C3 138.0(3) 2_665 . ?
S1 Mo1 C2 143.1(3) . . ?
S2 Mo1 C2 90.2(3) . . ?
S2 Mo1 C2 103.0(3) 2_665 . ?
C3 Mo1 C2 35.2(4) . . ?
S1 Mo1 C5 92.7(3) . . ?
S2 Mo1 C5 144.8(3) . . ?
S2 Mo1 C5 101.8(3) 2_665 . ?
C3 Mo1 C5 58.4(4) . . ?
C2 Mo1 C5 58.6(5) . . ?
S1 Mo1 C4 84.9(3) . . ?
S2 Mo1 C4 116.0(3) . . ?
S2 Mo1 C4 137.2(3) 2_665 . ?
C3 Mo1 C4 34.5(4) . . ?
C2 Mo1 C4 58.3(4) . . ?
C5 Mo1 C4 35.5(4) . . ?
S1 Mo1 C1 126.5(4) . . ?
S2 Mo1 C1 122.9(4) . . ?
S2 Mo1 C1 84.8(3) 2_665 . ?
C3 Mo1 C1 57.5(4) . . ?
C2 Mo1 C1 34.8(5) . . ?
C5 Mo1 C1 34.6(4) . . ?
C4 Mo1 C1 57.6(4) . . ?
S1 Mo1 Cu1 55.15(7) . 2_665 ?
S2 Mo1 Cu1 101.31(8) . 2_665 ?
S2 Mo1 Cu1 52.14(6) 2_665 2_665 ?
C3 Mo1 Cu1 165.9(3) . 2_665 ?
C2 Mo1 Cu1 154.0(3) . 2_665 ?
C5 Mo1 Cu1 113.9(3) . 2_665 ?
C4 Mo1 Cu1 132.1(3) . 2_665 ?
C1 Mo1 Cu1 124.1(3) . 2_665 ?
S1 Mo1 Cu1 56.41(7) . . ?
S2 Mo1 Cu1 52.01(6) . . ?
S2 Mo1 Cu1 100.94(8) 2_665 . ?
C3 Mo1 Cu1 115.5(3) . . ?
C2 Mo1 Cu1 138.4(3) . . ?
C5 Mo1 Cu1 145.7(3) . . ?
C4 Mo1 Cu1 118.5(3) . . ?
C1 Mo1 Cu1 172.7(3) . . ?
Cu1 Mo1 Cu1 63.20(4) 2_665 . ?
S1 Mo1 Mo1 100.96(5) . 2_665 ?
S2 Mo1 Mo1 52.03(8) . 2_665 ?
S2 Mo1 Mo1 51.93(8) 2_665 2_665 ?
C3 Mo1 Mo1 133.9(3) . 2_665 ?
C2 Mo1 Mo1 115.0(3) . 2_665 ?
C5 Mo1 Mo1 152.7(3) . 2_665 ?
C4 Mo1 Mo1 167.7(3) . 2_665 ?
C1 Mo1 Mo1 123.9(3) . 2_665 ?
Cu1 Mo1 Mo1 58.77(4) 2_665 2_665 ?
Cu1 Mo1 Mo1 58.42(4) . 2_665 ?
N1 Cu1 S2 121.3(2) . . ?
N1 Cu1 S1 114.7(3) . 2_665 ?
S2 Cu1 S1 104.01(11) . 2_665 ?
N1 Cu1 S1 108.5(3) . . ?
S2 Cu1 S1 103.44(11) . . ?
S1 Cu1 S1 102.90(8) 2_665 . ?
N1 Cu1 Mo1 150.8(3) . 2_665 ?
S2 Cu1 Mo1 54.40(8) . 2_665 ?
S1 Cu1 Mo1 51.38(6) 2_665 2_665 ?
S1 Cu1 Mo1 100.25(7) . 2_665 ?
N1 Cu1 Mo1 142.5(3) . . ?
S2 Cu1 Mo1 54.15(7) . . ?
S1 Cu1 Mo1 101.34(8) 2_665 . ?
S1 Cu1 Mo1 50.85(6) . . ?
Mo1 Cu1 Mo1 62.81(3) 2_665 . ?
N1 Cu1 Cu1 139.4(2) . 2_665 ?
S2 Cu1 Cu1 98.96(6) . 2_665 ?
S1 Cu1 Cu1 53.53(8) 2_665 2_665 ?
S1 Cu1 Cu1 51.84(8) . 2_665 ?
Mo1 Cu1 Cu1 58.58(4) 2_665 2_665 ?
Mo1 Cu1 Cu1 58.23(4) . 2_665 ?
Mo1 S1 Cu1 73.46(7) . 2_665 ?
Mo1 S1 Cu1 72.74(7) . . ?
Cu1 S1 Cu1 74.63(7) 2_665 . ?
Cu1 S2 Mo1 73.84(8) . . ?
Cu1 S2 Mo1 73.46(8) . 2_665 ?
Mo1 S2 Mo1 76.04(6) . 2_665 ?
C5 C1 C2 110.1(11) . . ?
C5 C1 C6 126.2(14) . . ?
C2 C1 C6 123.4(12) . . ?
C5 C1 Mo1 72.5(6) . . ?
C2 C1 Mo1 72.3(7) . . ?
C6 C1 Mo1 126.6(8) . . ?
C1 C2 C3 106.3(11) . . ?
C1 C2 C7 129.5(12) . . ?
C3 C2 C7 124.0(13) . . ?
C1 C2 Mo1 73.0(6) . . ?
C3 C2 Mo1 71.9(5) . . ?
C7 C2 Mo1 124.0(8) . . ?
C4 C3 C2 109.3(10) . . ?
C4 C3 C8 125.0(11) . . ?
C2 C3 C8 124.9(12) . . ?
C4 C3 Mo1 73.6(6) . . ?
C2 C3 Mo1 72.9(6) . . ?
C8 C3 Mo1 127.8(8) . . ?
C3 C4 C5 107.9(10) . . ?
C3 C4 C9 126.7(10) . . ?
C5 C4 C9 125.1(10) . . ?
C3 C4 Mo1 71.8(6) . . ?
C5 C4 Mo1 72.1(6) . . ?
C9 C4 Mo1 127.0(8) . . ?
C1 C5 C4 106.4(12) . . ?
C1 C5 C10 127.6(11) . . ?
C4 C5 C10 125.6(11) . . ?
C1 C5 Mo1 72.9(7) . . ?
C4 C5 Mo1 72.5(6) . . ?
C10 C5 Mo1 125.0(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C14 124.3(11) . . ?
N1 C11 H11 117.8 . . ?
C14 C11 H11 117.8 . . ?
N1 C12 C13 124.8(10) . . ?
N1 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C15 C13 C12 118.5(10) . . ?
C15 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C11 C14 C15 120.5(10) . . ?
C11 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C15 C14 116.6(9) . . ?
C13 C15 C16 121.7(10) . . ?
C14 C15 C16 121.7(9) . . ?
C15 C16 C16 113.6(9) . 8_666 ?
C15 C16 H16A 108.8 . . ?
C16 C16 H16A 108.8 8_666 . ?
C15 C16 H16B 108.8 . . ?
C16 C16 H16B 108.8 8_666 . ?
H16A C16 H16B 107.7 . . ?
F5 P2 F6 180.000(7) . . ?
F5 P2 F7 90.7(6) . 2_565 ?
F6 P2 F7 89.3(6) . 2_565 ?
F5 P2 F7 90.7(6) . 4_455 ?
F6 P2 F7 89.3(6) . 4_455 ?
F7 P2 F7 89.991(18) 2_565 4_455 ?
F5 P2 F7 90.7(6) . 3 ?
F6 P2 F7 89.3(6) . 3 ?
F7 P2 F7 89.991(16) 2_565 3 ?
F7 P2 F7 178.6(11) 4_455 3 ?
F5 P2 F7 90.7(6) . . ?
F6 P2 F7 89.3(6) . . ?
F7 P2 F7 178.6(11) 2_565 . ?
F7 P2 F7 89.991(17) 4_455 . ?
F7 P2 F7 89.991(19) 3 . ?
F3 P1 F3 20(2) 8_667 . ?
F3 P1 F2 170.0(11) 8_667 . ?
F3 P1 F2 170.0(11) . . ?
F3 P1 F4 77.0(16) 8_667 . ?
F3 P1 F4 94.6(11) . . ?
F2 P1 F4 94.2(8) . . ?
F3 P1 F4 94.6(11) 8_667 8_667 ?
F3 P1 F4 77.0(16) . 8_667 ?
F2 P1 F4 94.2(8) . 8_667 ?
F4 P1 F4 171.5(15) . 8_667 ?
F3 P1 F1 93.7(10) 8_667 8_667 ?
F3 P1 F1 84.0(11) . 8_667 ?
F2 P1 F1 91.2(4) . 8_667 ?
F4 P1 F1 91.1(8) . 8_667 ?
F4 P1 F1 88.7(8) 8_667 8_667 ?
F3 P1 F1 84.0(11) 8_667 . ?
F3 P1 F1 93.7(10) . . ?
F2 P1 F1 91.2(4) . . ?
F4 P1 F1 88.7(8) . . ?
F4 P1 F1 91.1(8) 8_667 . ?
F1 P1 F1 177.6(8) 8_667 . ?
F3 F3 P1 80.0(11) 8_667 . ?
F10 P3 F10 90.00(2) 4_455 . ?
F10 P3 F10 179(3) 4_455 3 ?
F10 P3 F10 90.00(3) . 3 ?
F10 P3 F10 90.00(3) 4_455 2_565 ?
F10 P3 F10 179(3) . 2_565 ?
F10 P3 F10 90.00(2) 3 2_565 ?
F10 P3 F8 89(2) 4_455 3 ?
F10 P3 F8 44.1(13) . 3 ?
F10 P3 F8 90.7(12) 3 3 ?
F10 P3 F8 135(2) 2_565 3 ?
F10 P3 F8 135(2) 4_455 2_565 ?
F10 P3 F8 89(2) . 2_565 ?
F10 P3 F8 44.1(13) 3 2_565 ?
F10 P3 F8 90.7(12) 2_565 2_565 ?
F8 P3 F8 60.6(10) 3 2_565 ?
F10 P3 F8 44.1(13) 4_455 . ?
F10 P3 F8 90.7(12) . . ?
F10 P3 F8 135(2) 3 . ?
F10 P3 F8 89(2) 2_565 . ?
F8 P3 F8 60.6(10) 3 . ?
F8 P3 F8 91.1(17) 2_565 . ?
F10 P3 F8 90.7(12) 4_455 4_455 ?
F10 P3 F8 135(2) . 4_455 ?
F10 P3 F8 89(2) 3 4_455 ?
F10 P3 F8 44.1(13) 2_565 4_455 ?
F8 P3 F8 91.1(17) 3 4_455 ?
F8 P3 F8 60.6(10) 2_565 4_455 ?
F8 P3 F8 60.6(10) . 4_455 ?
F10 P3 F9 91(2) 4_455 3 ?
F10 P3 F9 42.4(14) . 3 ?
F10 P3 F9 89.2(11) 3 3 ?
F10 P3 F9 138(2) 2_565 3 ?
F8 P3 F9 86.5(9) 3 3 ?
F8 P3 F9 116.4(17) 2_565 3 ?
F8 P3 F9 119.6(16) . 3 ?
F8 P3 F9 177(2) 4_455 3 ?
F10 P3 F9 138(2) 4_455 2_565 ?
F10 P3 F9 91(2) . 2_565 ?
F10 P3 F9 42.4(14) 3 2_565 ?
F10 P3 F9 89.2(11) 2_565 2_565 ?
F8 P3 F9 119.6(17) 3 2_565 ?
F8 P3 F9 86.5(9) 2_565 2_565 ?
F8 P3 F9 177(2) . 2_565 ?
F8 P3 F9 116.4(17) 4_455 2_565 ?
F9 P3 F9 63.3(11) 3 2_565 ?
F10 P3 F9 42.4(14) 4_455 . ?
F10 P3 F9 89.2(11) . . ?
F10 P3 F9 138(2) 3 . ?
F10 P3 F9 91(2) 2_565 . ?
F8 P3 F9 116.4(17) 3 . ?
F8 P3 F9 177(2) 2_565 . ?
F8 P3 F9 86.5(9) . . ?
F8 P3 F9 119.6(17) 4_455 . ?
F9 P3 F9 63.3(11) 3 . ?
F9 P3 F9 96(2) 2_565 . ?
F10 P3 F9 89.2(11) 4_455 4_455 ?
F10 P3 F9 138(2) . 4_455 ?
F10 P3 F9 91(2) 3 4_455 ?
F10 P3 F9 42.4(14) 2_565 4_455 ?
F8 P3 F9 177(2) 3 4_455 ?
F8 P3 F9 119.6(16) 2_565 4_455 ?
F8 P3 F9 116.4(17) . 4_455 ?
F8 P3 F9 86.5(9) 4_455 4_455 ?
F9 P3 F9 96(2) 3 4_455 ?
F9 P3 F9 63.3(11) 2_565 4_455 ?
F9 P3 F9 63.3(11) . 4_455 ?
N2 C18 C17 180.000(17) . . ?
C12 N1 C11 115.1(9) . . ?
C12 N1 Cu1 121.7(7) . . ?
C11 N1 Cu1 123.1(8) . . ?
F10 F8 P3 67.2(11) 4_455 . ?
F10 F8 F8 103.8(18) 4_455 3 ?
P3 F8 F8 59.7(5) . 3 ?
F10 F8 F8 106(2) 4_455 4_455 ?
P3 F8 F8 59.7(5) . 4_455 ?
F8 F8 F8 90.000(5) 3 4_455 ?
F10 F9 P3 67.4(12) 4_455 . ?
F10 F9 F9 105.0(16) 4_455 3 ?
P3 F9 F9 58.3(5) . 3 ?
F10 F9 F9 102(2) 4_455 4_455 ?
P3 F9 F9 58.3(5) . 4_455 ?
F9 F9 F9 90.000(6) 3 4_455 ?
F9 F10 F8 139(2) 3 3 ?
F9 F10 P3 70.2(14) 3 . ?
F8 F10 P3 68.6(13) 3 . ?
N3 C20 N3 180.000(11) . 2_665 ?
N3 C20 C19 0.000(5) . . ?
N3 C20 C19 180.000(5) 2_665 . ?
N3 C20 C19 180.000(5) . 2_665 ?
N3 C20 C19 0.000(5) 2_665 2_665 ?
C19 C20 C19 180.000(3) . 2_665 ?
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 S1 2.238(2) . ?
Mo1 S2 2.326(3) . ?
Mo1 S2 2.329(3) 2_665 ?
Mo1 C3 2.348(9) . ?
Mo1 C2 2.362(9) . ?
Mo1 C5 2.365(11) . ?
Mo1 C4 2.371(10) . ?
Mo1 C1 2.371(11) . ?
Mo1 Cu1 2.7464(15) 2_665 ?
Mo1 Cu1 2.7567(15) . ?
Mo1 Mo1 2.8677(13) 2_665 ?
Cu1 N1 1.938(7) . ?
Cu1 S2 2.262(2) . ?
Cu1 S1 2.351(3) 2_665 ?
Cu1 S1 2.405(3) . ?
Cu1 Mo1 2.7464(15) 2_665 ?
Cu1 Cu1 2.883(2) 2_665 ?
S1 Cu1 2.351(3) 2_665 ?
S2 Mo1 2.329(3) 2_665 ?
C1 C5 1.408(18) . ?
C1 C2 1.414(19) . ?
C1 C6 1.510(18) . ?
C2 C3 1.425(16) . ?
C2 C7 1.474(18) . ?
C3 C4 1.400(16) . ?
C3 C8 1.490(16) . ?
C4 C5 1.443(15) . ?
C4 C9 1.490(16) . ?
C5 C10 1.495(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.341(15) . ?
C11 C14 1.358(16) . ?
C11 H11 0.9500 . ?
C12 N1 1.328(14) . ?
C12 C13 1.401(15) . ?
C12 H12 0.9500 . ?
C13 C15 1.379(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.512(13) . ?
C16 C16 1.52(2) 8_666 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P2 F5 1.51(3) . ?
P2 F6 1.57(2) . ?
P2 F7 1.569(7) 2_565 ?
P2 F7 1.569(7) 4_455 ?
P2 F7 1.569(7) 3 ?
P2 F7 1.569(7) . ?
P1 F3 1.481(11) 8_667 ?
P1 F3 1.481(11) . ?
P1 F2 1.500(13) . ?
P1 F4 1.541(12) . ?
P1 F4 1.541(12) 8_667 ?
P1 F1 1.590(10) 8_667 ?
P1 F1 1.590(10) . ?
F3 F3 0.51(6) 8_667 ?
P3 F10 1.566(15) 4_455 ?
P3 F10 1.566(15) . ?
P3 F10 1.566(15) 3 ?
P3 F10 1.566(15) 2_565 ?
P3 F8 1.582(15) 3 ?
P3 F8 1.582(15) 2_565 ?
P3 F8 1.582(15) . ?
P3 F8 1.582(15) 4_455 ?
P3 F9 1.595(15) 3 ?
P3 F9 1.595(15) 2_565 ?
P3 F9 1.595(15) . ?
P3 F9 1.595(15) 4_455 ?
C17 C18 1.44(5) . ?
C18 N2 1.16(4) . ?
F8 F10 1.18(3) 4_455 ?
F8 F8 1.60(3) 3 ?
F8 F8 1.60(3) 4_455 ?
F9 F10 1.14(3) 4_455 ?
F9 F9 1.67(3) 3 ?
F9 F9 1.67(3) 4_455 ?
F10 F9 1.14(3) 3 ?
F10 F8 1.18(3) 3 ?
C20 N3 1.08(4) . ?
C20 N3 1.08(4) 2_665 ?
C20 C19 1.46(2) . ?
C20 C19 1.46(2) 2_665 ?
