#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000934.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_7000934
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         'C32 H40 Cu2 Mo2 N2 S4, 2(C6H5N),2(ClO4)'
_chemical_formula_sum            'C44 H50 Cl2 Cu2 Mo2 N4 O8 S4'
_chemical_formula_weight         1285.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.255(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.290(5)
_cell_length_b                   8.5496(17)
_cell_length_c                   30.769(11)
_cell_measurement_reflns_used    16895
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0357
_cell_volume                     5295(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49851
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.4486
_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    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2599
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0645
_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)+(0.0650P)²+16.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                8766
_reflns_number_total             9696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819240e.txt
_cod_data_source_block           5(aniline)
_cod_original_cell_volume        5295(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7000934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.42966(3) 0.45732(6) 0.22176(2) 0.02443(16) Uani 1 1 d . . .
Cu1 Cu 0.51287(4) 0.24526(9) 0.30392(3) 0.0318(2) Uani 1 1 d . . .
S1 S 0.41113(8) 0.19939(18) 0.21397(7) 0.0305(4) Uani 1 1 d . . .
S2 S 0.51287(8) 0.50675(18) 0.31391(6) 0.0294(3) Uani 1 1 d . . .
N1 N 0.5157(3) 0.1362(6) 0.3608(2) 0.0314(12) Uani 1 1 d . . .
C1 C 0.3764(4) 0.6808(8) 0.2238(3) 0.0372(16) Uani 1 1 d . . .
C2 C 0.3665(3) 0.6791(8) 0.1734(3) 0.0390(16) Uani 1 1 d . . .
C3 C 0.3275(4) 0.5465(8) 0.1427(3) 0.0406(17) Uani 1 1 d . . .
C4 C 0.3117(4) 0.4670(9) 0.1745(3) 0.0460(18) Uani 1 1 d . . .
C5 C 0.3441(4) 0.5470(8) 0.2251(3) 0.0398(17) Uani 1 1 d . . .
C6 C 0.4097(5) 0.8097(9) 0.2660(4) 0.055(2) Uani 1 1 d . . .
H6A H 0.3771 0.8913 0.2566 0.083 Uiso 1 1 calc R . .
H6B H 0.4459 0.8547 0.2668 0.083 Uiso 1 1 calc R . .
H6C H 0.4276 0.7666 0.3020 0.083 Uiso 1 1 calc R . .
C7 C 0.3882(5) 0.8062(9) 0.1532(4) 0.055(2) Uani 1 1 d . . .
H7A H 0.4331 0.8411 0.1831 0.082 Uiso 1 1 calc R . .
H7B H 0.3574 0.8947 0.1398 0.082 Uiso 1 1 calc R . .
H7C H 0.3881 0.7653 0.1234 0.082 Uiso 1 1 calc R . .
C8 C 0.3013(4) 0.5060(12) 0.0858(3) 0.062(2) Uani 1 1 d . . .
H8A H 0.3366 0.5188 0.0817 0.093 Uiso 1 1 calc R . .
H8B H 0.2641 0.5754 0.0601 0.093 Uiso 1 1 calc R . .
H8C H 0.2860 0.3972 0.0781 0.093 Uiso 1 1 calc R . .
C9 C 0.2653(4) 0.3341(11) 0.1552(4) 0.066(3) Uani 1 1 d . . .
H9A H 0.2215 0.3725 0.1423 0.100 Uiso 1 1 calc R . .
H9B H 0.2820 0.2603 0.1853 0.100 Uiso 1 1 calc R . .
H9C H 0.2616 0.2812 0.1252 0.100 Uiso 1 1 calc R . .
C10 C 0.3371(5) 0.5140(11) 0.2692(4) 0.060(2) Uani 1 1 d . . .
H10A H 0.3263 0.4033 0.2681 0.090 Uiso 1 1 calc R . .
H10B H 0.3015 0.5788 0.2636 0.090 Uiso 1 1 calc R . .
H10C H 0.3790 0.5383 0.3049 0.090 Uiso 1 1 calc R . .
C11 C 0.5723(4) 0.0859(9) 0.4069(3) 0.0378(16) Uani 1 1 d . . .
H11 H 0.6114 0.0827 0.4090 0.045 Uiso 1 1 calc R . .
C12 C 0.5758(4) 0.0382(9) 0.4515(3) 0.0398(17) Uani 1 1 d . . .
H12 H 0.6167 0.0017 0.4834 0.048 Uiso 1 1 calc R . .
C13 C 0.5202(3) 0.0434(8) 0.4501(3) 0.0360(16) Uani 1 1 d . . .
C14 C 0.4614(4) 0.0945(11) 0.4014(3) 0.051(2) Uani 1 1 d . . .
H14 H 0.4215 0.0997 0.3981 0.061 Uiso 1 1 calc R . .
C15 C 0.4613(4) 0.1372(10) 0.3585(3) 0.0470(19) Uani 1 1 d . . .
H15 H 0.4206 0.1691 0.3254 0.056 Uiso 1 1 calc R . .
C16 C 0.5248(4) 0.0027(9) 0.4983(3) 0.0424(17) Uani 1 1 d . . .
H16 H 0.5677 -0.0225 0.5305 0.051 Uiso 1 1 calc R . .
Mo2 Mo 0.07024(3) 0.44276(6) 0.29228(2) 0.02607(16) Uani 1 1 d . . .
Cu2 Cu 0.01329(5) 0.23142(9) 0.20941(3) 0.0355(2) Uani 1 1 d . . .
S3 S 0.08817(9) 0.18416(19) 0.30276(7) 0.0340(4) Uani 1 1 d . . .
S4 S 0.01399(9) 0.49233(19) 0.19966(7) 0.0311(4) Uani 1 1 d . . .
N2 N 0.0176(3) 0.1268(7) 0.1558(2) 0.0364(13) Uani 1 1 d . . .
C17 C 0.1233(4) 0.6653(8) 0.3475(3) 0.0388(16) Uani 1 1 d . . .
C18 C 0.1551(4) 0.5292(9) 0.3814(3) 0.0417(17) Uani 1 1 d . . .
C19 C 0.1878(4) 0.4512(9) 0.3638(3) 0.0455(18) Uani 1 1 d . . .
C20 C 0.1734(4) 0.5326(9) 0.3167(3) 0.0432(18) Uani 1 1 d . . .
C21 C 0.1347(4) 0.6655(9) 0.3080(3) 0.0418(17) Uani 1 1 d . . .
C22 C 0.0897(4) 0.7923(9) 0.3561(3) 0.051(2) Uani 1 1 d . . .
H22A H 0.0517 0.8320 0.3207 0.077 Uiso 1 1 calc R . .
H22B H 0.1212 0.8776 0.3771 0.077 Uiso 1 1 calc R . .
H22C H 0.0743 0.7504 0.3763 0.077 Uiso 1 1 calc R . .
C23 C 0.1588(5) 0.4925(11) 0.4311(3) 0.060(2) Uani 1 1 d . . .
H23A H 0.1929 0.5581 0.4617 0.090 Uiso 1 1 calc R . .
H23B H 0.1703 0.3820 0.4408 0.090 Uiso 1 1 calc R . .
H23C H 0.1157 0.5135 0.4232 0.090 Uiso 1 1 calc R . .
C24 C 0.2342(4) 0.3140(12) 0.3916(4) 0.071(3) Uani 1 1 d . . .
H24A H 0.2275 0.2648 0.4167 0.107 Uiso 1 1 calc R . .
H24B H 0.2802 0.3502 0.4121 0.107 Uiso 1 1 calc R . .
H24C H 0.2251 0.2377 0.3640 0.107 Uiso 1 1 calc R . .
C25 C 0.2010(5) 0.4930(12) 0.2865(4) 0.065(2) Uani 1 1 d . . .
H25A H 0.2496 0.4921 0.3120 0.097 Uiso 1 1 calc R . .
H25B H 0.1863 0.5713 0.2580 0.097 Uiso 1 1 calc R . .
H25C H 0.1850 0.3895 0.2697 0.097 Uiso 1 1 calc R . .
C26 C 0.1152(5) 0.7903(9) 0.2671(4) 0.057(2) Uani 1 1 d . . .
H26A H 0.1491 0.8725 0.2838 0.085 Uiso 1 1 calc R . .
H26B H 0.0725 0.8351 0.2546 0.085 Uiso 1 1 calc R . .
H26C H 0.1112 0.7456 0.2359 0.085 Uiso 1 1 calc R . .
C27 C 0.0750(4) 0.0996(11) 0.1646(3) 0.051(2) Uani 1 1 d . . .
H27 H 0.1150 0.1107 0.2006 0.061 Uiso 1 1 calc R . .
C28 C 0.0789(4) 0.0559(12) 0.1234(3) 0.059(3) Uani 1 1 d . . .
H28 H 0.1210 0.0372 0.1314 0.071 Uiso 1 1 calc R . .
C29 C 0.0212(4) 0.0392(8) 0.0704(3) 0.0380(16) Uani 1 1 d . . .
C30 C -0.0388(4) 0.0609(9) 0.0619(3) 0.0410(17) Uani 1 1 d . . .
H30 H -0.0797 0.0464 0.0267 0.049 Uiso 1 1 calc R . .
C31 C -0.0383(4) 0.1035(9) 0.1052(3) 0.0393(16) Uani 1 1 d . . .
H31 H -0.0797 0.1172 0.0990 0.047 Uiso 1 1 calc R . .
C32 C 0.0252(4) -0.0011(10) 0.0263(3) 0.0474(19) Uani 1 1 d . . .
H32 H 0.0674 -0.0313 0.0362 0.057 Uiso 1 1 calc R . .
N3 N 0.2139(7) 0.8484(16) 0.1296(6) 0.120(5) Uani 1 1 d . . .
H3A H 0.2246 0.8908 0.1098 0.144 Uiso 1 1 calc R . .
H3B H 0.2305 0.8865 0.1621 0.144 Uiso 1 1 calc R . .
C33 C 0.1714(8) 0.723(2) 0.1097(7) 0.104(5) Uani 1 1 d . . .
C34 C 0.1532(8) 0.6684(19) 0.1404(6) 0.098(4) Uani 1 1 d . . .
H34 H 0.1708 0.7121 0.1751 0.118 Uiso 1 1 calc R . .
C35 C 0.1084(8) 0.548(3) 0.1191(8) 0.141(8) Uani 1 1 d . . .
H35 H 0.0937 0.5091 0.1392 0.169 Uiso 1 1 calc R . .
C36 C 0.0830(7) 0.478(2) 0.0674(8) 0.136(6) Uani 1 1 d . . .
H36 H 0.0548 0.3893 0.0536 0.163 Uiso 1 1 calc R . .
C37 C 0.1032(11) 0.553(3) 0.0386(8) 0.156(11) Uani 1 1 d . . .
H37 H 0.0845 0.5193 0.0025 0.187 Uiso 1 1 calc R . .
C38 C 0.1466(10) 0.666(3) 0.0599(7) 0.120(7) Uani 1 1 d . . .
H38 H 0.1609 0.7092 0.0401 0.144 Uiso 1 1 calc R . .
N4 N 0.2893(6) 0.8206(15) 0.4128(4) 0.103(3) Uani 1 1 d . . .
H4A H 0.2693 0.8570 0.4262 0.124 Uiso 1 1 calc R . .
H4B H 0.2821 0.8643 0.3837 0.124 Uiso 1 1 calc R . .
C39 C 0.3321(7) 0.6947(19) 0.4375(5) 0.097(4) Uani 1 1 d . . .
C40 C 0.3655(7) 0.628(2) 0.4180(6) 0.105(5) Uani 1 1 d . . .
H40 H 0.3572 0.6691 0.3857 0.126 Uiso 1 1 calc R . .
C41 C 0.4080(8) 0.510(2) 0.4434(9) 0.128(6) Uani 1 1 d . . .
H41 H 0.4307 0.4732 0.4297 0.154 Uiso 1 1 calc R . .
C42 C 0.4201(8) 0.440(2) 0.4882(9) 0.123(6) Uani 1 1 d . . .
H42 H 0.4500 0.3546 0.5053 0.147 Uiso 1 1 calc R . .
C43 C 0.3868(8) 0.499(2) 0.5083(6) 0.118(5) Uani 1 1 d . . .
H43 H 0.3938 0.4521 0.5394 0.141 Uiso 1 1 calc R . .
C44 C 0.3448(6) 0.6223(17) 0.4837(5) 0.089(4) Uani 1 1 d . . .
H44 H 0.3233 0.6606 0.4983 0.107 Uiso 1 1 calc R . .
Cl1 Cl 0.26962(12) 0.0181(4) 0.28186(11) 0.0743(6) Uani 1 1 d . . .
Cl2 Cl 0.2264(4) 0.0493(10) 0.0120(3) 0.0690(15) Uani 0.496(5) 1 d P A 1
O5 O 0.1720(6) 0.1543(17) -0.0027(5) 0.0690(15) Uani 0.496(5) 1 d P A 1
O6 O 0.1909(6) -0.0865(18) -0.0161(5) 0.0690(15) Uani 0.496(5) 1 d P A 1
O7 O 0.2538(6) 0.1350(18) -0.0093(5) 0.0690(15) Uani 0.496(5) 1 d P A 1
O8 O 0.2658(6) 0.0445(19) 0.0676(5) 0.0690(15) Uani 0.496(5) 1 d P A 1
O1 O 0.2356(6) 0.0471(19) 0.2261(6) 0.0743(6) Uani 0.496(5) 1 d P A 1
O2 O 0.3115(6) 0.1680(19) 0.3051(6) 0.0743(6) Uani 0.496(5) 1 d P A 1
O3 O 0.3157(7) -0.096(2) 0.3067(6) 0.0743(6) Uani 0.496(5) 1 d P A 1
O4 O 0.2313(7) 0.050(2) 0.3014(6) 0.0743(6) Uani 0.496(5) 1 d P A 1
O1A O 0.2258(6) -0.0989(19) 0.2353(5) 0.0743(6) Uani 0.504(5) 1 d P A 2
O2A O 0.3046(6) 0.0996(19) 0.2693(6) 0.0743(6) Uani 0.504(5) 1 d P A 2
O3A O 0.3103(6) -0.0872(19) 0.3285(6) 0.0743(6) Uani 0.504(5) 1 d P A 2
O4A O 0.2184(7) 0.084(2) 0.2808(6) 0.0743(6) Uani 0.504(5) 1 d P A 2
Cl2A Cl 0.2400(4) -0.0077(12) 0.0113(4) 0.093(2) Uani 0.504(5) 1 d P A 2
O5A O 0.2922(7) -0.103(2) 0.0178(5) 0.093(2) Uani 0.504(5) 1 d P A 2
O6A O 0.2815(7) 0.090(2) 0.0615(6) 0.093(2) Uani 0.504(5) 1 d P A 2
O7A O 0.2058(7) -0.117(2) 0.0194(6) 0.093(2) Uani 0.504(5) 1 d P A 2
O8A O 0.2044(7) 0.038(2) -0.0389(6) 0.093(2) Uani 0.504(5) 1 d P 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'
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'
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'
S S 0.1246 0.1234 '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 106.60(6) . . ?
S1 Mo1 S2 106.16(6) . 2_655 ?
S2 Mo1 S2 100.31(6) . 2_655 ?
S1 Mo1 C2 135.42(19) . . ?
S2 Mo1 C2 113.11(19) . . ?
S2 Mo1 C2 86.22(19) 2_655 . ?
S1 Mo1 C5 100.78(19) . . ?
S2 Mo1 C5 93.7(2) . . ?
S2 Mo1 C5 144.40(18) 2_655 . ?
C2 Mo1 C5 58.2(3) . . ?
S1 Mo1 C3 100.41(18) . . ?
S2 Mo1 C3 144.59(18) . . ?
S2 Mo1 C3 93.6(2) 2_655 . ?
C2 Mo1 C3 35.2(2) . . ?
C5 Mo1 C3 58.5(3) . . ?
S1 Mo1 C1 135.63(19) . . ?
S2 Mo1 C1 86.01(18) . . ?
S2 Mo1 C1 113.25(18) 2_655 . ?
C2 Mo1 C1 35.0(2) . . ?
C5 Mo1 C1 35.0(2) . . ?
C3 Mo1 C1 58.6(3) . . ?
S1 Mo1 C4 82.32(19) . . ?
S2 Mo1 C4 127.4(2) . . ?
S2 Mo1 C4 127.5(2) 2_655 . ?
C2 Mo1 C4 57.8(3) . . ?
C5 Mo1 C4 34.8(3) . . ?
C3 Mo1 C4 35.0(3) . . ?
C1 Mo1 C4 57.9(3) . . ?
S1 Mo1 Cu1 55.01(5) . 2_655 ?
S2 Mo1 Cu1 103.09(5) . 2_655 ?
S2 Mo1 Cu1 52.35(4) 2_655 2_655 ?
C2 Mo1 Cu1 129.32(19) . 2_655 ?
C5 Mo1 Cu1 153.53(19) . 2_655 ?
C3 Mo1 Cu1 111.12(18) . 2_655 ?
C1 Mo1 Cu1 163.78(18) . 2_655 ?
C4 Mo1 Cu1 122.19(19) . 2_655 ?
S1 Mo1 Cu1 56.39(5) . . ?
S2 Mo1 Cu1 51.68(5) . . ?
S2 Mo1 Cu1 101.70(5) 2_655 . ?
C2 Mo1 Cu1 163.62(19) . . ?
C5 Mo1 Cu1 112.55(18) . . ?
C3 Mo1 Cu1 154.93(19) . . ?
C1 Mo1 Cu1 129.52(18) . . ?
C4 Mo1 Cu1 123.7(2) . . ?
Cu1 Mo1 Cu1 65.46(4) 2_655 . ?
S1 Mo1 Mo1 99.66(5) . 2_655 ?
S2 Mo1 Mo1 52.10(5) . 2_655 ?
S2 Mo1 Mo1 52.07(5) 2_655 2_655 ?
C2 Mo1 Mo1 120.32(18) . 2_655 ?
C5 Mo1 Mo1 144.13(19) . 2_655 ?
C3 Mo1 Mo1 144.02(19) . 2_655 ?
C1 Mo1 Mo1 120.24(18) . 2_655 ?
C4 Mo1 Mo1 178.02(19) . 2_655 ?
Cu1 Mo1 Mo1 59.37(3) 2_655 2_655 ?
Cu1 Mo1 Mo1 57.81(3) . 2_655 ?
N1 Cu1 S2 110.80(17) . . ?
N1 Cu1 S1 123.06(17) . 2_655 ?
S2 Cu1 S1 105.47(6) . 2_655 ?
N1 Cu1 S1 112.78(17) . . ?
S2 Cu1 S1 103.27(6) . . ?
S1 Cu1 S1 99.27(7) 2_655 . ?
N1 Cu1 Mo1 147.63(17) . 2_655 ?
S2 Cu1 Mo1 54.82(5) . 2_655 ?
S1 Cu1 Mo1 51.84(4) 2_655 2_655 ?
S1 Cu1 Mo1 99.29(5) . 2_655 ?
N1 Cu1 Mo1 136.78(17) . . ?
S2 Cu1 Mo1 54.05(5) . . ?
S1 Cu1 Mo1 100.03(5) 2_655 . ?
S1 Cu1 Mo1 50.60(4) . . ?
Mo1 Cu1 Mo1 62.82(3) 2_655 . ?
N1 Cu1 Cu1 150.34(16) . 2_655 ?
S2 Cu1 Cu1 97.71(4) . 2_655 ?
S1 Cu1 Cu1 52.44(5) 2_655 2_655 ?
S1 Cu1 Cu1 50.03(5) . 2_655 ?
Mo1 Cu1 Cu1 58.01(3) 2_655 2_655 ?
Mo1 Cu1 Cu1 56.53(3) . 2_655 ?
Mo1 S1 Cu1 73.15(5) . 2_655 ?
Mo1 S1 Cu1 73.01(5) . . ?
Cu1 S1 Cu1 77.53(6) 2_655 . ?
Cu1 S2 Mo1 74.27(5) . . ?
Cu1 S2 Mo1 72.83(5) . 2_655 ?
Mo1 S2 Mo1 75.83(6) . 2_655 ?
C15 N1 C11 117.9(6) . . ?
C15 N1 Cu1 118.3(5) . . ?
C11 N1 Cu1 122.7(5) . . ?
C2 C1 C5 107.5(6) . . ?
C2 C1 C6 125.9(7) . . ?
C5 C1 C6 126.3(7) . . ?
C2 C1 Mo1 71.8(4) . . ?
C5 C1 Mo1 72.3(4) . . ?
C6 C1 Mo1 125.7(5) . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 C7 125.3(7) . . ?
C3 C2 C7 125.3(7) . . ?
C1 C2 Mo1 73.3(4) . . ?
C3 C2 Mo1 73.1(4) . . ?
C7 C2 Mo1 124.5(5) . . ?
C2 C3 C4 107.1(7) . . ?
C2 C3 C8 127.0(8) . . ?
C4 C3 C8 125.6(8) . . ?
C2 C3 Mo1 71.7(4) . . ?
C4 C3 Mo1 74.2(4) . . ?
C8 C3 Mo1 124.5(5) . . ?
C5 C4 C3 107.8(7) . . ?
C5 C4 C9 127.0(8) . . ?
C3 C4 C9 125.0(8) . . ?
C5 C4 Mo1 70.9(4) . . ?
C3 C4 Mo1 70.9(4) . . ?
C9 C4 Mo1 127.6(5) . . ?
C1 C5 C4 108.4(7) . . ?
C1 C5 C10 124.3(7) . . ?
C4 C5 C10 126.7(7) . . ?
C1 C5 Mo1 72.6(4) . . ?
C4 C5 Mo1 74.4(4) . . ?
C10 C5 Mo1 126.4(5) . . ?
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 C12 122.0(6) . . ?
N1 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 116.5(6) . . ?
C12 C13 C16 120.5(6) . . ?
C14 C13 C16 122.9(7) . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 C14 123.2(7) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C16 C16 C13 126.3(9) 3_656 . ?
C16 C16 H16 116.8 3_656 . ?
C13 C16 H16 116.8 . . ?
S3 Mo2 S4 106.04(6) . . ?
S3 Mo2 S4 106.43(6) . 2 ?
S4 Mo2 S4 100.19(6) . 2 ?
S3 Mo2 C17 135.74(19) . . ?
S4 Mo2 C17 113.28(19) . . ?
S4 Mo2 C17 86.23(18) 2 . ?
S3 Mo2 C18 100.4(2) . . ?
S4 Mo2 C18 145.0(2) . . ?
S4 Mo2 C18 93.8(2) 2 . ?
C17 Mo2 C18 35.6(3) . . ?
S3 Mo2 C21 135.4(2) . . ?
S4 Mo2 C21 86.44(19) . . ?
S4 Mo2 C21 113.3(2) 2 . ?
C17 Mo2 C21 34.8(3) . . ?
C18 Mo2 C21 58.6(3) . . ?
S3 Mo2 C20 100.8(2) . . ?
S4 Mo2 C20 93.9(2) . . ?
S4 Mo2 C20 144.30(19) 2 . ?
C17 Mo2 C20 58.1(3) . . ?
C18 Mo2 C20 58.4(3) . . ?
C21 Mo2 C20 34.9(3) . . ?
S3 Mo2 C19 82.37(19) . . ?
S4 Mo2 C19 128.1(2) . . ?
S4 Mo2 C19 127.0(2) 2 . ?
C17 Mo2 C19 57.7(3) . . ?
C18 Mo2 C19 34.3(3) . . ?
C21 Mo2 C19 58.0(3) . . ?
C20 Mo2 C19 35.2(3) . . ?
S3 Mo2 Cu2 54.93(5) . . ?
S4 Mo2 Cu2 52.31(5) . . ?
S4 Mo2 Cu2 102.80(5) 2 . ?
C17 Mo2 Cu2 163.80(18) . . ?
C18 Mo2 Cu2 153.2(2) . . ?
C21 Mo2 Cu2 129.52(18) . . ?
C20 Mo2 Cu2 111.72(18) . . ?
C19 Mo2 Cu2 122.59(19) . . ?
S3 Mo2 Cu2 56.08(5) . 2 ?
S4 Mo2 Cu2 101.71(5) . 2 ?
S4 Mo2 Cu2 51.76(5) 2 2 ?
C17 Mo2 Cu2 129.68(18) . 2 ?
C18 Mo2 Cu2 112.02(19) . 2 ?
C21 Mo2 Cu2 163.72(19) . 2 ?
C20 Mo2 Cu2 154.8(2) . 2 ?
C19 Mo2 Cu2 123.1(2) . 2 ?
Cu2 Mo2 Cu2 65.29(4) . 2 ?
S3 Mo2 Mo2 99.35(5) . 2 ?
S4 Mo2 Mo2 52.04(5) . 2 ?
S4 Mo2 Mo2 52.03(5) 2 2 ?
C17 Mo2 Mo2 120.46(18) . 2 ?
C18 Mo2 Mo2 144.35(19) . 2 ?
C21 Mo2 Mo2 120.62(19) . 2 ?
C20 Mo2 Mo2 144.3(2) . 2 ?
C19 Mo2 Mo2 178.19(19) . 2 ?
Cu2 Mo2 Mo2 59.10(3) . 2 ?
Cu2 Mo2 Mo2 57.84(3) 2 2 ?
N2 Cu2 S4 109.60(18) . . ?
N2 Cu2 S3 123.21(18) . . ?
S4 Cu2 S3 105.68(7) . . ?
N2 Cu2 S3 113.36(19) . 2 ?
S4 Cu2 S3 103.92(7) . 2 ?
S3 Cu2 S3 99.09(7) . 2 ?
N2 Cu2 Mo2 146.60(19) . . ?
S4 Cu2 Mo2 54.86(5) . . ?
S3 Cu2 Mo2 52.02(5) . . ?
S3 Cu2 Mo2 99.67(5) 2 . ?
N2 Cu2 Mo2 136.43(17) . 2 ?
S4 Cu2 Mo2 54.26(5) . 2 ?
S3 Cu2 Mo2 100.30(5) . 2 ?
S3 Cu2 Mo2 51.00(4) 2 2 ?
Mo2 Cu2 Mo2 63.05(3) . 2 ?
N2 Cu2 Cu2 151.53(18) . 2 ?
S4 Cu2 Cu2 97.86(4) . 2 ?
S3 Cu2 Cu2 52.25(5) . 2 ?
S3 Cu2 Cu2 50.26(5) 2 2 ?
Mo2 Cu2 Cu2 57.96(3) . 2 ?
Mo2 Cu2 Cu2 56.75(3) 2 2 ?
Mo2 S3 Cu2 73.05(5) . . ?
Mo2 S3 Cu2 72.92(5) . 2 ?
Cu2 S3 Cu2 77.48(7) . 2 ?
Cu2 S4 Mo2 72.83(5) . . ?
Cu2 S4 Mo2 73.98(5) . 2 ?
Mo2 S4 Mo2 75.92(6) . 2 ?
C27 N2 C31 117.7(6) . . ?
C27 N2 Cu2 121.7(5) . . ?
C31 N2 Cu2 119.7(5) . . ?
C21 C17 C18 108.1(6) . . ?
C21 C17 C22 125.9(7) . . ?
C18 C17 C22 125.8(7) . . ?
C21 C17 Mo2 72.7(4) . . ?
C18 C17 Mo2 72.2(4) . . ?
C22 C17 Mo2 125.3(5) . . ?
C19 C18 C17 107.8(7) . . ?
C19 C18 C23 127.2(8) . . ?
C17 C18 C23 124.7(7) . . ?
C19 C18 Mo2 74.6(4) . . ?
C17 C18 Mo2 72.2(4) . . ?
C23 C18 Mo2 124.7(5) . . ?
C18 C19 C20 108.1(7) . . ?
C18 C19 C24 126.2(8) . . ?
C20 C19 C24 125.5(8) . . ?
C18 C19 Mo2 71.1(4) . . ?
C20 C19 Mo2 71.0(4) . . ?
C24 C19 Mo2 127.1(6) . . ?
C21 C20 C19 107.6(7) . . ?
C21 C20 C25 126.3(8) . . ?
C19 C20 C25 125.8(8) . . ?
C21 C20 Mo2 72.3(4) . . ?
C19 C20 Mo2 73.8(4) . . ?
C25 C20 Mo2 124.5(6) . . ?
C17 C21 C20 108.3(7) . . ?
C17 C21 C26 126.4(7) . . ?
C20 C21 C26 125.0(7) . . ?
C17 C21 Mo2 72.5(4) . . ?
C20 C21 Mo2 72.8(4) . . ?
C26 C21 Mo2 124.9(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 122.5(7) . . ?
N2 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 117.2(6) . . ?
C30 C29 C32 122.6(7) . . ?
C28 C29 C32 120.1(7) . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N2 C31 C30 123.4(7) . . ?
N2 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C32 C32 C29 125.1(9) 3 . ?
C32 C32 H32 117.5 3 . ?
C29 C32 H32 117.5 . . ?
C33 N3 H3A 120.0 . . ?
C33 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C38 C33 C34 123.2(19) . . ?
C38 C33 N3 119.1(16) . . ?
C34 C33 N3 117.5(16) . . ?
C33 C34 C35 117.1(16) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C34 C35 C36 121.7(17) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 115(2) . . ?
C37 C36 H36 122.6 . . ?
C35 C36 H36 122.6 . . ?
C38 C37 C36 122(2) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C33 121(2) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C39 N4 H4A 120.0 . . ?
C39 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N4 C39 C44 121.6(14) . . ?
N4 C39 C40 123.3(14) . . ?
C44 C39 C40 115.1(16) . . ?
C41 C40 C39 122.1(16) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 122.6(18) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C43 117.5(18) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.5(15) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 122.1(15) . . ?
C43 C44 H44 118.9 . . ?
C39 C44 H44 118.9 . . ?
O3 Cl1 O2A 92.5(9) . . ?
O3 Cl1 O4A 141.0(9) . . ?
O2A Cl1 O4A 123.0(10) . . ?
O3 Cl1 O1 120.2(9) . . ?
O2A Cl1 O1 65.3(8) . . ?
O4A Cl1 O1 91.5(8) . . ?
O3 Cl1 O4 117.9(9) . . ?
O2A Cl1 O4 138.0(10) . . ?
O4A Cl1 O4 23.8(7) . . ?
O1 Cl1 O4 114.1(8) . . ?
O3 Cl1 O3A 31.3(7) . . ?
O2A Cl1 O3A 113.9(8) . . ?
O4A Cl1 O3A 111.2(8) . . ?
O1 Cl1 O3A 149.0(9) . . ?
O4 Cl1 O3A 87.5(8) . . ?
O3 Cl1 O2 102.9(8) . . ?
O2A Cl1 O2 46.9(7) . . ?
O4A Cl1 O2 92.6(9) . . ?
O1 Cl1 O2 99.4(8) . . ?
O4 Cl1 O2 95.7(9) . . ?
O3A Cl1 O2 100.4(8) . . ?
O3 Cl1 O1A 86.9(9) . . ?
O2A Cl1 O1A 107.2(8) . . ?
O4A Cl1 O1A 96.0(9) . . ?
O1 Cl1 O1A 53.9(8) . . ?
O4 Cl1 O1A 102.9(8) . . ?
O3A Cl1 O1A 101.3(9) . . ?
O2 Cl1 O1A 151.9(7) . . ?
O8 Cl2 O6 117.2(11) . . ?
O8 Cl2 O7 114.0(9) . . ?
O6 Cl2 O7 117.1(10) . . ?
O8 Cl2 O5 104.0(10) . . ?
O6 Cl2 O5 100.7(9) . . ?
O7 Cl2 O5 99.9(9) . . ?
O8A Cl2A O7A 111.2(10) . . ?
O8A Cl2A O5A 104.4(12) . . ?
O7A Cl2A O5A 102.2(12) . . ?
O8A Cl2A O6A 127.7(14) . . ?
O7A Cl2A O6A 108.3(11) . . ?
O5A Cl2A O6A 99.2(10) . . ?
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 2.2370(17) . ?
Mo1 S2 2.3286(19) . ?
Mo1 S2 2.3295(17) 2_655 ?
Mo1 C2 2.341(7) . ?
Mo1 C5 2.357(7) . ?
Mo1 C3 2.359(7) . ?
Mo1 C1 2.361(6) . ?
Mo1 C4 2.402(8) . ?
Mo1 Cu1 2.7230(10) 2_655 ?
Mo1 Cu1 2.7686(12) . ?
Mo1 Mo1 2.8624(14) 2_655 ?
Cu1 N1 1.947(5) . ?
Cu1 S2 2.2567(18) . ?
Cu1 S1 2.3308(18) 2_655 ?
Cu1 S1 2.411(2) . ?
Cu1 Mo1 2.7230(10) 2_655 ?
Cu1 Cu1 2.9696(19) 2_655 ?
S1 Cu1 2.3308(18) 2_655 ?
S2 Mo1 2.3295(17) 2_655 ?
N1 C15 1.332(9) . ?
N1 C11 1.336(9) . ?
C1 C2 1.413(10) . ?
C1 C5 1.420(10) . ?
C1 C6 1.512(10) . ?
C2 C3 1.422(10) . ?
C2 C7 1.511(10) . ?
C3 C4 1.431(11) . ?
C3 C8 1.491(11) . ?
C4 C5 1.422(11) . ?
C4 C9 1.476(11) . ?
C5 C10 1.498(11) . ?
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 C12 1.385(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(10) . ?
C13 C16 1.458(9) . ?
C14 C15 1.370(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.320(15) 3_656 ?
C16 H16 0.9500 . ?
Mo2 S3 2.2407(17) . ?
Mo2 S4 2.3274(19) . ?
Mo2 S4 2.3277(17) 2 ?
Mo2 C17 2.355(7) . ?
Mo2 C18 2.356(7) . ?
Mo2 C21 2.359(7) . ?
Mo2 C20 2.364(7) . ?
Mo2 C19 2.401(7) . ?
Mo2 Cu2 2.7194(12) . ?
Mo2 Cu2 2.7563(11) 2 ?
Mo2 Mo2 2.8634(15) 2 ?
Cu2 N2 1.936(5) . ?
Cu2 S4 2.2523(19) . ?
Cu2 S3 2.327(2) . ?
Cu2 S3 2.393(2) 2 ?
Cu2 Mo2 2.7563(11) 2 ?
Cu2 Cu2 2.9540(18) 2 ?
S3 Cu2 2.393(2) 2 ?
S4 Mo2 2.3277(17) 2 ?
N2 C27 1.327(10) . ?
N2 C31 1.341(9) . ?
C17 C21 1.410(10) . ?
C17 C18 1.440(11) . ?
C17 C22 1.498(10) . ?
C18 C19 1.402(11) . ?
C18 C23 1.507(10) . ?
C19 C20 1.442(11) . ?
C19 C24 1.507(11) . ?
C20 C21 1.415(11) . ?
C20 C25 1.499(11) . ?
C21 C26 1.488(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.380(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(10) . ?
C29 C32 1.462(9) . ?
C30 C31 1.373(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C32 1.321(15) 3 ?
C32 H32 0.9500 . ?
N3 C33 1.374(19) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C33 C38 1.35(2) . ?
C33 C34 1.360(18) . ?
C34 C35 1.37(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.44(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.41(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.31(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N4 C39 1.383(18) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C39 C44 1.398(17) . ?
C39 C40 1.417(19) . ?
C40 C41 1.33(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.35(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.36(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Cl1 O3 1.347(15) . ?
Cl1 O2A 1.352(13) . ?
Cl1 O4A 1.392(15) . ?
Cl1 O1 1.399(14) . ?
Cl1 O4 1.442(15) . ?
Cl1 O3A 1.463(15) . ?
Cl1 O2 1.536(15) . ?
Cl1 O1A 1.536(16) . ?
Cl2 O8 1.363(15) . ?
Cl2 O6 1.401(16) . ?
Cl2 O7 1.412(15) . ?
Cl2 O5 1.467(16) . ?
Cl2A O8A 1.293(16) . ?
Cl2A O7A 1.395(18) . ?
Cl2A O5A 1.46(2) . ?
Cl2A O6A 1.49(2) . ?
