#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:05:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179276 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/96/4319631.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_4319631
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Carlos A. Murillo'
_publ_section_title
;
 Quadridentate Bridging EO₄²⁻ (E = S, Mo, W) Ligands and Their Role as
 Electronic Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2229
_journal_page_last               2233
_journal_paper_doi               10.1021/ic0012470
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [[(H3 C O C6 H4 N)2 C H]3 Mo2]2 (Mo O4) . (Cl C H2 C H2 Cl)
 . 0.5(C6 H14)
;
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-MoO4).(ClCH2CH2Cl).0.5(C6H14)
;
_chemical_formula_sum            'C95 H101 Cl2 Mo5 N12 O16'
_chemical_formula_weight         2217.48
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                91.02(4)
_cell_angle_beta                 94.18(3)
_cell_angle_gamma                94.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.606(5)
_cell_length_b                   12.946(6)
_cell_length_c                   28.658(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     4648(3)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23695
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2254
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         11519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_obs          0.0641
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+62.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1535
_refine_ls_wR_factor_obs         0.1354
_reflns_number_observed          9655
_reflns_number_total             11549
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0012470_3.cif
_cod_data_source_block           '[Mo2(DAniF)3]2(mu-MoO4).ClCH2CH2Cl.(C6H14)0.5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (122 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (152
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (49 times).

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(113 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+62.1479P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+62.1479P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4648.4(30)
_cod_database_code               4319631
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo -0.00466(6) 0.79996(6) 0.16134(3) 0.0226(2) Uani 1 d . .
Mo2 Mo -0.07808(6) 0.64713(6) 0.15240(3) 0.0229(2) Uani 1 d . .
Mo4 Mo -0.13875(6) 0.73170(6) 0.36570(3) 0.0211(2) Uani 1 d . .
Mo3 Mo 0.01309(6) 0.67453(6) 0.36512(3) 0.0209(2) Uani 1 d . .
Mo5 Mo -0.08202(6) 0.71626(6) 0.25881(3) 0.0222(2) Uani 1 d . .
Cl1 Cl -0.1333(3) 1.0895(3) 0.50916(13) 0.0766(11) Uani 1 d . .
C1SA C -0.0306(16) 1.0051(18) 0.5197(8) 0.070(8) Uiso 0.81(6) d P 1
C1SB C -0.0070(35) 1.0546(49) 0.5043(16) 0.017(24) Uiso 0.19(6) d P 2
O1 O -0.0336(5) 0.8323(5) 0.2322(2) 0.0277(14) Uani 1 d . .
O2 O -0.1417(4) 0.6195(4) 0.2181(2) 0.0246(14) Uani 1 d . .
O4 O -0.1858(5) 0.7489(5) 0.2934(2) 0.0277(14) Uani 1 d . .
O3 O 0.0254(5) 0.6617(4) 0.2902(2) 0.0238(13) Uani 1 d . .
O5 O 0.5028(5) 1.0275(6) 0.2239(3) 0.055(2) Uani 1 d . .
O6 O 0.1100(6) 0.1624(5) 0.2094(3) 0.051(2) Uani 1 d . .
O7 O 0.2553(7) 1.1593(6) 0.0242(3) 0.058(2) Uani 1 d . .
O8 O -0.2395(6) 0.2997(6) -0.0210(2) 0.053(2) Uani 1 d . .
O9 O -0.1932(6) 1.2944(5) 0.1548(3) 0.048(2) Uani 1 d . .
O10 O -0.6133(6) 0.4465(7) 0.1108(3) 0.067(3) Uani 1 d . .
O11 O 0.5309(5) 0.9029(6) 0.3446(3) 0.049(2) Uani 1 d . .
O12 O -0.3056(5) 1.2316(5) 0.3281(2) 0.042(2) Uani 1 d . .
O13 O 0.3914(6) 0.5386(6) 0.5387(3) 0.054(2) Uani 1 d . .
O14 O -0.4788(6) 0.8659(6) 0.5317(2) 0.052(2) Uani 1 d . .
O15 O 0.1896(6) 0.1738(5) 0.3564(2) 0.043(2) Uani 1 d . .
O16 O -0.6464(5) 0.4960(7) 0.2915(3) 0.070(3) Uani 1 d . .
N1 N 0.1457(6) 0.7473(5) 0.1849(3) 0.027(2) Uani 1 d . .
N2 N 0.0660(5) 0.5822(5) 0.1759(3) 0.026(2) Uani 1 d . .
N3 N 0.0395(6) 0.8039(6) 0.0916(2) 0.026(2) Uani 1 d . .
N4 N -0.0423(6) 0.6400(6) 0.0827(2) 0.026(2) Uani 1 d . .
N5 N -0.1526(5) 0.8664(5) 0.1461(3) 0.024(2) Uani 1 d . .
N6 N -0.2310(5) 0.7001(6) 0.1356(3) 0.026(2) Uani 1 d . .
N7 N 0.0934(5) 0.8247(5) 0.3613(2) 0.021(2) Uani 1 d . .
N8 N -0.0716(5) 0.8894(5) 0.3640(2) 0.019(2) Uani 1 d . .
N9 N 0.0293(6) 0.6678(6) 0.4389(2) 0.025(2) Uani 1 d . .
N10 N -0.1368(5) 0.7280(5) 0.4393(2) 0.022(2) Uani 1 d . .
N11 N -0.0519(5) 0.5182(5) 0.3590(2) 0.020(2) Uani 1 d . .
N12 N -0.2171(5) 0.5795(5) 0.3544(2) 0.0160(15) Uani 1 d . .
C1 C 0.1503(7) 0.6459(7) 0.1893(3) 0.024(2) Uani 1 d . .
H1A H 0.2126(7) 0.6197(7) 0.2017(3) 0.029 Uiso 1 calc R .
C2 C 0.2390(6) 0.8142(7) 0.1977(3) 0.027(2) Uani 1 d . .
C3 C 0.2313(7) 0.9026(7) 0.2242(3) 0.032(2) Uani 1 d . .
H3A H 0.1667(7) 0.9131(7) 0.2365(3) 0.038 Uiso 1 calc R .
C4 C 0.3143(7) 0.9745(8) 0.2329(4) 0.039(3) Uani 1 d . .
H4A H 0.3051(7) 1.0341(8) 0.2503(4) 0.046 Uiso 1 calc R .
C5 C 0.4122(8) 0.9612(9) 0.2166(4) 0.041(3) Uani 1 d . .
C6 C 0.4233(8) 0.8699(9) 0.1908(4) 0.042(3) Uani 1 d . .
H6A H 0.4891(8) 0.8574(9) 0.1801(4) 0.051 Uiso 1 calc R .
C7 C 0.3376(7) 0.7996(8) 0.1814(3) 0.037(2) Uani 1 d . .
H7A H 0.3455(7) 0.7403(8) 0.1636(3) 0.044 Uiso 1 calc R .
C8 C 0.4965(10) 1.1131(11) 0.2545(5) 0.080(5) Uani 1 d . .
H8A H 0.5637(10) 1.1541(11) 0.2572(5) 0.120 Uiso 1 calc R .
H8B H 0.4800(10) 1.0888(11) 0.2848(5) 0.120 Uiso 1 calc R .
H8C H 0.4416(10) 1.1547(11) 0.2424(5) 0.120 Uiso 1 calc R .
C9 C 0.0739(7) 0.4732(7) 0.1847(3) 0.025(2) Uani 1 d . .
C10 C 0.0224(8) 0.4250(7) 0.2201(4) 0.036(2) Uani 1 d . .
H10A H -0.0189(8) 0.4632(7) 0.2385(4) 0.044 Uiso 1 calc R .
C11 C 0.0306(7) 0.3212(7) 0.2291(3) 0.035(2) Uani 1 d . .
H11A H -0.0068(7) 0.2894(7) 0.2525(3) 0.041 Uiso 1 calc R .
C12 C 0.0955(7) 0.2650(7) 0.2027(4) 0.036(2) Uani 1 d . .
C13 C 0.1468(8) 0.3140(7) 0.1678(4) 0.042(3) Uani 1 d . .
H13A H 0.1907(8) 0.2767(7) 0.1503(4) 0.050 Uiso 1 calc R .
C14 C 0.1362(8) 0.4147(8) 0.1576(3) 0.037(2) Uani 1 d . .
H14A H 0.1700(8) 0.4446(8) 0.1328(3) 0.045 Uiso 1 calc R .
C15 C 0.0427(9) 0.1071(8) 0.2396(4) 0.049(3) Uani 1 d . .
H15A H 0.0610(9) 0.0366(8) 0.2413(4) 0.074 Uiso 1 calc R .
H15B H -0.0303(9) 0.1083(8) 0.2277(4) 0.074 Uiso 1 calc R .
H15C H 0.0520(9) 0.1389(8) 0.2703(4) 0.074 Uiso 1 calc R .
C16 C 0.0107(6) 0.7225(7) 0.0640(3) 0.022(2) Uani 1 d . .
H16A H 0.0262(6) 0.7217(7) 0.0328(3) 0.026 Uiso 1 calc R .
C17 C 0.0961(7) 0.8902(7) 0.0713(3) 0.028(2) Uani 1 d . .
C18 C 0.0936(8) 0.9097(9) 0.0237(3) 0.041(3) Uani 1 d . .
H18A H 0.0553(8) 0.8627(9) 0.0027(3) 0.050 Uiso 1 calc R .
C19 C 0.1468(8) 0.9972(8) 0.0068(4) 0.043(3) Uani 1 d . .
H19A H 0.1448(8) 1.0080(8) -0.0253(4) 0.052 Uiso 1 calc R .
C20 C 0.2032(8) 1.0689(8) 0.0378(3) 0.036(2) Uani 1 d . .
C21 C 0.2078(8) 1.0510(8) 0.0848(4) 0.043(3) Uani 1 d . .
H21A H 0.2469(8) 1.0980(8) 0.1056(4) 0.051 Uiso 1 calc R .
C22 C 0.1550(8) 0.9639(8) 0.1012(4) 0.039(3) Uani 1 d . .
H22A H 0.1585(8) 0.9534(8) 0.1333(4) 0.047 Uiso 1 calc R .
C23 C 0.2503(10) 1.1823(9) -0.0237(4) 0.058(3) Uani 1 d . .
H23A H 0.2900(10) 1.2474(9) -0.0280(4) 0.086 Uiso 1 calc R .
H23B H 0.1772(10) 1.1865(9) -0.0350(4) 0.086 Uiso 1 calc R .
H23C H 0.2802(10) 1.1286(9) -0.0408(4) 0.086 Uiso 1 calc R .
C24 C -0.0851(7) 0.5552(7) 0.0523(3) 0.029(2) Uani 1 d . .
C25 C -0.0982(7) 0.4569(7) 0.0716(4) 0.035(2) Uani 1 d . .
H25A H -0.0709(7) 0.4471(7) 0.1021(4) 0.042 Uiso 1 calc R .
C26 C -0.1505(8) 0.3746(8) 0.0462(3) 0.039(3) Uani 1 d . .
H26A H -0.1594(8) 0.3100(8) 0.0598(3) 0.046 Uiso 1 calc R .
C27 C -0.1896(8) 0.3875(8) 0.0010(4) 0.038(3) Uani 1 d . .
C28 C -0.1752(8) 0.4825(8) -0.0191(3) 0.037(2) Uani 1 d . .
H28A H -0.1995(8) 0.4912(8) -0.0501(3) 0.044 Uiso 1 calc R .
C29 C -0.1250(8) 0.5645(8) 0.0067(3) 0.036(2) Uani 1 d . .
H29A H -0.1176(8) 0.6289(8) -0.0071(3) 0.043 Uiso 1 calc R .
C30 C -0.2831(11) 0.3060(10) -0.0666(4) 0.067(4) Uani 1 d . .
H30A H -0.3150(11) 0.2391(10) -0.0772(4) 0.100 Uiso 1 calc R .
H30B H -0.2279(11) 0.3283(10) -0.0864(4) 0.100 Uiso 1 calc R .
H30C H -0.3365(11) 0.3549(10) -0.0677(4) 0.100 Uiso 1 calc R .
C31 C -0.2403(7) 0.8014(7) 0.1376(3) 0.024(2) Uani 1 d . .
H31A H -0.3070(7) 0.8270(7) 0.1331(3) 0.029 Uiso 1 calc R .
C32 C -0.1677(7) 0.9749(7) 0.1490(3) 0.025(2) Uani 1 d . .
C33 C -0.0990(7) 1.0458(7) 0.1277(3) 0.029(2) Uani 1 d . .
H33A H -0.0447(7) 1.0219(7) 0.1112(3) 0.035 Uiso 1 calc R .
C34 C -0.1100(8) 1.1511(7) 0.1307(3) 0.035(2) Uani 1 d . .
H34A H -0.0629(8) 1.1973(7) 0.1164(3) 0.042 Uiso 1 calc R .
C35 C -0.1907(8) 1.1881(7) 0.1548(3) 0.035(2) Uani 1 d . .
C36 C -0.2593(8) 1.1182(8) 0.1765(4) 0.040(3) Uani 1 d . .
H36A H -0.3138(8) 1.1420(8) 0.1930(4) 0.048 Uiso 1 calc R .
C37 C -0.2465(7) 1.0135(8) 0.1738(3) 0.034(2) Uani 1 d . .
H37A H -0.2921(7) 0.9676(8) 0.1890(3) 0.040 Uiso 1 calc R .
C38 C -0.2681(11) 1.3351(9) 0.1833(5) 0.072(4) Uani 1 d . .
H38A H -0.2640(11) 1.4092(9) 0.1811(5) 0.108 Uiso 1 calc R .
H38B H -0.2522(11) 1.3168(9) 0.2152(5) 0.108 Uiso 1 calc R .
H38C H -0.3387(11) 1.3067(9) 0.1728(5) 0.108 Uiso 1 calc R .
C39 C -0.3295(7) 0.6352(7) 0.1281(3) 0.030(2) Uani 1 d . .
C40 C -0.3438(7) 0.5646(7) 0.0920(4) 0.034(2) Uani 1 d . .
H40A H -0.2905(7) 0.5605(7) 0.0714(4) 0.041 Uiso 1 calc R .
C41 C -0.4382(8) 0.4973(8) 0.0852(4) 0.048(3) Uani 1 d . .
H41A H -0.4460(8) 0.4484(8) 0.0608(4) 0.057 Uiso 1 calc R .
C42 C -0.5182(8) 0.5047(8) 0.1148(4) 0.044(3) Uani 1 d . .
C43 C -0.5022(8) 0.5750(8) 0.1516(4) 0.040(3) Uani 1 d . .
H43A H -0.5553(8) 0.5793(8) 0.1722(4) 0.048 Uiso 1 calc R .
C44 C -0.4083(7) 0.6404(8) 0.1589(4) 0.038(3) Uani 1 d . .
H44A H -0.3991(7) 0.6869(8) 0.1842(4) 0.046 Uiso 1 calc R .
C45 C -0.6277(10) 0.3667(11) 0.0752(7) 0.100(6) Uani 1 d . .
H45A H -0.6975(10) 0.3314(11) 0.0759(7) 0.149 Uiso 1 calc R .
H45B H -0.5747(10) 0.3182(11) 0.0806(7) 0.149 Uiso 1 calc R .
H45C H -0.6207(10) 0.3971(11) 0.0451(7) 0.149 Uiso 1 calc R .
C46 C 0.0311(7) 0.9039(7) 0.3589(3) 0.023(2) Uani 1 d . .
H46A H 0.0612(7) 0.9702(7) 0.3536(3) 0.028 Uiso 1 calc R .
C47 C 0.2056(7) 0.8456(7) 0.3563(3) 0.026(2) Uani 1 d . .
C48 C 0.2665(7) 0.9260(7) 0.3815(3) 0.030(2) Uani 1 d . .
H48A H 0.2343(7) 0.9688(7) 0.4016(3) 0.036 Uiso 1 calc R .
C49 C 0.3737(7) 0.9414(8) 0.3763(4) 0.037(3) Uani 1 d . .
H49A H 0.4136(7) 0.9959(8) 0.3925(4) 0.044 Uiso 1 calc R .
C50 C 0.4242(7) 0.8765(8) 0.3471(3) 0.033(2) Uani 1 d . .
C51 C 0.3651(7) 0.7956(8) 0.3234(3) 0.034(2) Uani 1 d . .
H51A H 0.3976(7) 0.7513(8) 0.3040(3) 0.041 Uiso 1 calc R .
C52 C 0.2554(7) 0.7806(7) 0.3288(3) 0.030(2) Uani 1 d . .
H52A H 0.2157(7) 0.7251(7) 0.3132(3) 0.036 Uiso 1 calc R .
C53 C 0.5838(8) 0.8470(10) 0.3114(4) 0.052(3) Uani 1 d . .
H53A H 0.6578(8) 0.8721(10) 0.3128(4) 0.078 Uiso 1 calc R .
H53B H 0.5515(8) 0.8564(10) 0.2806(4) 0.078 Uiso 1 calc R .
H53C H 0.5780(8) 0.7746(10) 0.3185(4) 0.078 Uiso 1 calc R .
C54 C -0.1332(7) 0.9744(7) 0.3541(3) 0.026(2) Uani 1 d . .
C55 C -0.1896(8) 1.0145(7) 0.3894(4) 0.035(2) Uani 1 d . .
H55A H -0.1873(8) 0.9841(7) 0.4186(4) 0.042 Uiso 1 calc R .
C56 C -0.2490(8) 1.0992(8) 0.3817(4) 0.039(3) Uani 1 d . .
H56A H -0.2867(8) 1.1246(8) 0.4055(4) 0.047 Uiso 1 calc R .
C57 C -0.2521(7) 1.1453(7) 0.3388(3) 0.030(2) Uani 1 d . .
C58 C -0.1988(8) 1.1035(7) 0.3041(3) 0.035(2) Uani 1 d . .
H58A H -0.2018(8) 1.1337(7) 0.2748(3) 0.042 Uiso 1 calc R .
C59 C -0.1422(8) 1.0201(7) 0.3106(3) 0.034(2) Uani 1 d . .
H59A H -0.1088(8) 0.9929(7) 0.2858(3) 0.041 Uiso 1 calc R .
C60 C -0.3718(9) 1.2681(9) 0.3630(4) 0.054(3) Uani 1 d . .
H60A H -0.4050(9) 1.3281(9) 0.3518(4) 0.081 Uiso 1 calc R .
H60B H -0.3286(9) 1.2861(9) 0.3914(4) 0.081 Uiso 1 calc R .
H60C H -0.4259(9) 1.2145(9) 0.3689(4) 0.081 Uiso 1 calc R .
C61 C -0.0503(7) 0.6984(6) 0.4634(3) 0.024(2) Uani 1 d . .
H61A H -0.0451(7) 0.6990(6) 0.4959(3) 0.029 Uiso 1 calc R .
C62 C 0.1209(7) 0.6354(7) 0.4650(3) 0.024(2) Uani 1 d . .
C63 C 0.1163(8) 0.5825(8) 0.5063(3) 0.035(2) Uani 1 d . .
H63A H 0.0505(8) 0.5677(8) 0.5184(3) 0.043 Uiso 1 calc R .
C64 C 0.2081(8) 0.5508(8) 0.5304(3) 0.036(2) Uani 1 d . .
H64A H 0.2033(8) 0.5163(8) 0.5584(3) 0.044 Uiso 1 calc R .
C65 C 0.3053(8) 0.5708(8) 0.5124(3) 0.033(2) Uani 1 d . .
C66 C 0.3120(8) 0.6214(8) 0.4707(4) 0.040(3) Uani 1 d . .
H66A H 0.3778(8) 0.6353(8) 0.4584(4) 0.049 Uiso 1 calc R .
C67 C 0.2205(7) 0.6513(8) 0.4474(3) 0.035(2) Uani 1 d . .
H67A H 0.2256(7) 0.6833(8) 0.4187(3) 0.042 Uiso 1 calc R .
C68 C 0.4884(8) 0.6012(10) 0.5387(4) 0.055(3) Uani 1 d . .
H68A H 0.5423(8) 0.5711(10) 0.5583(4) 0.082 Uiso 1 calc R .
H68B H 0.4787(8) 0.6693(10) 0.5506(4) 0.082 Uiso 1 calc R .
H68C H 0.5101(8) 0.6057(10) 0.5074(4) 0.082 Uiso 1 calc R .
C69 C -0.2225(7) 0.7600(7) 0.4643(3) 0.027(2) Uani 1 d . .
C70 C -0.3102(7) 0.7950(8) 0.4391(3) 0.033(2) Uani 1 d . .
H70A H -0.3098(7) 0.7960(8) 0.4067(3) 0.040 Uiso 1 calc R .
C71 C -0.3975(8) 0.8284(8) 0.4592(3) 0.036(2) Uani 1 d . .
H71A H -0.4558(8) 0.8477(8) 0.4406(3) 0.043 Uiso 1 calc R .
C72 C -0.3978(8) 0.8331(9) 0.5075(4) 0.043(3) Uani 1 d . .
C73 C -0.3120(9) 0.7990(11) 0.5323(4) 0.061(4) Uani 1 d . .
H73A H -0.3110(9) 0.8008(11) 0.5648(4) 0.074 Uiso 1 calc R .
C74 C -0.2266(8) 0.7621(10) 0.5120(4) 0.053(3) Uani 1 d . .
H74A H -0.1709(8) 0.7383(10) 0.5309(4) 0.064 Uiso 1 calc R .
C75 C -0.5763(8) 0.8851(9) 0.5054(4) 0.051(3) Uani 1 d . .
H75A H -0.6264(8) 0.9076(9) 0.5264(4) 0.077 Uiso 1 calc R .
H75B H -0.6057(8) 0.8226(9) 0.4892(4) 0.077 Uiso 1 calc R .
H75C H -0.5621(8) 0.9381(9) 0.4832(4) 0.077 Uiso 1 calc R .
C76 C -0.1568(6) 0.5021(7) 0.3501(3) 0.024(2) Uani 1 d . .
H76A H -0.1874(6) 0.4365(7) 0.3409(3) 0.029 Uiso 1 calc R .
C77 C 0.0102(7) 0.4297(7) 0.3595(3) 0.022(2) Uani 1 d . .
C78 C -0.0297(7) 0.3324(7) 0.3738(3) 0.030(2) Uani 1 d . .
H78A H -0.0979(7) 0.3236(7) 0.3843(3) 0.036 Uiso 1 calc R .
C79 C 0.0325(7) 0.2489(7) 0.3723(3) 0.032(2) Uani 1 d . .
H79A H 0.0046(7) 0.1835(7) 0.3804(3) 0.039 Uiso 1 calc R .
C80 C 0.1351(8) 0.2625(7) 0.3590(3) 0.033(2) Uani 1 d . .
C81 C 0.1768(7) 0.3582(8) 0.3466(3) 0.035(2) Uani 1 d . .
H81A H 0.2462(7) 0.3675(8) 0.3375(3) 0.042 Uiso 1 calc R .
C82 C 0.1137(7) 0.4406(7) 0.3476(3) 0.027(2) Uani 1 d . .
H82A H 0.1427(7) 0.5060(7) 0.3400(3) 0.033 Uiso 1 calc R .
C83 C 0.2834(9) 0.1818(9) 0.3329(4) 0.052(3) Uani 1 d . .
H83A H 0.3141(9) 0.1163(9) 0.3333(4) 0.077 Uiso 1 calc R .
H83B H 0.3332(9) 0.2337(9) 0.3483(4) 0.077 Uiso 1 calc R .
H83C H 0.2671(9) 0.2009(9) 0.3011(4) 0.077 Uiso 1 calc R .
C84 C -0.3270(7) 0.5583(7) 0.3362(3) 0.031(2) Uani 1 d . .
C85 C -0.4088(7) 0.5754(7) 0.3645(4) 0.034(2) Uani 1 d . .
H85A H -0.3920(7) 0.6009(7) 0.3949(4) 0.040 Uiso 1 calc R .
C86 C -0.5142(8) 0.5556(9) 0.3487(4) 0.046(3) Uani 1 d . .
H86A H -0.5679(8) 0.5697(9) 0.3679(4) 0.056 Uiso 1 calc R .
C87 C -0.5394(8) 0.5148(9) 0.3045(4) 0.046(3) Uani 1 d . .
C88 C -0.4605(8) 0.4994(9) 0.2754(4) 0.051(3) Uani 1 d . .
H88A H -0.4779(8) 0.4747(9) 0.2449(4) 0.061 Uiso 1 calc R .
C89 C -0.3545(7) 0.5207(8) 0.2915(3) 0.038(3) Uani 1 d . .
H89A H -0.3012(7) 0.5094(8) 0.2717(3) 0.046 Uiso 1 calc R .
C90 C -0.6750(10) 0.4332(12) 0.2494(5) 0.077(5) Uani 1 d . .
H90A H -0.7513(10) 0.4253(12) 0.2438(5) 0.116 Uiso 1 calc R .
H90B H -0.6484(10) 0.3662(12) 0.2532(5) 0.116 Uiso 1 calc R .
H90C H -0.6444(10) 0.4664(12) 0.2232(5) 0.116 Uiso 1 calc R .
Cl2 Cl -0.4925(16) -0.0718(15) 0.0655(7) 0.182(8) Uiso 0.50 d P 1
Cl3 Cl -0.3945(9) 0.2232(9) 0.0687(4) 0.123(3) Uiso 0.50 d P 1
C2S C -0.4534(61) 0.0689(65) 0.0664(26) 0.186(28) Uiso 0.50 d P 1
C3S C -0.3872(24) 0.0942(23) 0.0599(11) 0.065(7) Uiso 0.50 d P 1
C4S C -0.5271(26) -0.2105(26) -0.0030(12) 0.083(10) Uiso 0.50 d P 2
C5S C -0.5156(30) -0.1844(31) 0.0201(15) 0.028(9) Uiso 0.25 d P 2
C6S C -0.5989(90) -0.0942(87) -0.0217(44) 0.169(40) Uiso 0.25 d P 2
C7S C -0.4963(15) -0.1021(17) 0.0679(7) 0.017(4) Uiso 0.50 d P 2
C8S C -0.4954(25) 0.0400(29) 0.0854(12) 0.065(8) Uiso 0.50 d P 2
C9S C -0.4946(33) 0.0940(38) 0.0885(15) 0.095(13) Uiso 0.50 d P 2
C10S C -0.5078(42) 0.1635(43) 0.1214(19) 0.062(14) Uiso 0.25 d P 2
C11S C -0.5469(29) 0.2031(29) 0.1431(13) 0.028(8) Uiso 0.25 d P 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Mo1 Mo2 92.7(2) . . y
N3 Mo1 O1 166.6(3) . . y
Mo2 Mo1 O1 100.7(2) . . y
N3 Mo1 N1 91.0(3) . . y
Mo2 Mo1 N1 92.9(2) . . y
O1 Mo1 N1 89.1(3) . . y
N3 Mo1 N5 94.7(3) . . y
Mo2 Mo1 N5 92.2(2) . . y
O1 Mo1 N5 84.0(3) . . y
N1 Mo1 N5 172.1(3) . . y
N3 Mo1 Mo5 161.6(2) . . y
Mo2 Mo1 Mo5 69.66(5) . . y
O1 Mo1 Mo5 31.6(2) . . y
N1 Mo1 Mo5 85.0(2) . . y
N5 Mo1 Mo5 91.1(2) . . y
N4 Mo2 Mo1 91.9(2) . . y
N4 Mo2 N6 93.3(3) . . y
Mo1 Mo2 N6 92.7(2) . . y
N4 Mo2 O2 164.9(3) . . y
Mo1 Mo2 O2 102.7(2) . . y
N6 Mo2 O2 82.5(3) . . y
N4 Mo2 N2 92.5(3) . . y
Mo1 Mo2 N2 91.7(2) . . y
N6 Mo2 N2 172.6(3) . . y
O2 Mo2 N2 90.8(3) . . y
N4 Mo2 Mo5 162.8(2) . . y
Mo1 Mo2 Mo5 71.49(5) . . y
N6 Mo2 Mo5 91.9(2) . . y
O2 Mo2 Mo5 32.3(2) . . y
N2 Mo2 Mo5 84.0(2) . . y
Mo3 Mo4 N10 92.7(2) . . y
Mo3 Mo4 O4 103.8(2) . . y
N10 Mo4 O4 163.4(2) . . y
Mo3 Mo4 N12 91.8(2) . . y
N10 Mo4 N12 94.9(3) . . y
O4 Mo4 N12 83.6(2) . . y
Mo3 Mo4 N8 91.8(2) . . y
N10 Mo4 N8 94.9(3) . . y
O4 Mo4 N8 85.8(2) . . y
N12 Mo4 N8 169.4(3) . . y
Mo3 Mo4 Mo5 72.52(4) . . y
N10 Mo4 Mo5 165.2(2) . . y
O4 Mo4 Mo5 31.3(2) . . y
N12 Mo4 Mo5 86.1(2) . . y
N8 Mo4 Mo5 85.5(2) . . y
Mo4 Mo3 N9 92.3(2) . . y
Mo4 Mo3 N11 92.7(2) . . y
N9 Mo3 N11 91.6(3) . . y
Mo4 Mo3 N7 93.6(2) . . y
N9 Mo3 N7 95.7(3) . . y
N11 Mo3 N7 170.1(3) . . y
Mo4 Mo3 O3 99.6(2) . . y
N9 Mo3 O3 167.7(3) . . y
N11 Mo3 O3 85.1(2) . . y
N7 Mo3 O3 86.3(2) . . y
O4 Mo5 O3 114.6(3) . . y
O4 Mo5 O2 105.4(3) . . y
O3 Mo5 O2 106.9(3) . . y
O4 Mo5 O1 106.9(3) . . y
O3 Mo5 O1 109.4(3) . . y
O2 Mo5 O1 113.8(3) . . y
O4 Mo5 Mo2 132.9(2) . . y
O3 Mo5 Mo2 107.3(2) . . y
O2 Mo5 Mo2 39.6(2) . . y
O1 Mo5 Mo2 77.2(2) . . y
O4 Mo5 Mo4 38.8(2) . . y
O3 Mo5 Mo4 76.1(2) . . y
O2 Mo5 Mo4 123.8(2) . . y
O1 Mo5 Mo4 117.7(2) . . y
Mo2 Mo5 Mo4 163.33(3) . . y
O4 Mo5 Mo1 132.6(2) . . y
O3 Mo5 Mo1 109.1(2) . . y
O2 Mo5 Mo1 77.6(2) . . y
O1 Mo5 Mo1 38.8(2) . . y
Mo2 Mo5 Mo1 38.85(3) . . y
Mo4 Mo5 Mo1 156.43(4) . . y
C1SA C1SA Cl1 112.1(23) 2_576 . n
C1SB C1SB Cl1 118.0(51) 2_576 . n
Mo5 O1 Mo1 109.6(3) . . y
Mo5 O2 Mo2 108.1(3) . . y
Mo5 O4 Mo4 109.9(3) . . y
Mo5 O3 Mo3 111.3(3) . . y
C5 O5 C8 116.3(8) . . n
C12 O6 C15 117.8(8) . . n
C20 O7 C23 118.7(9) . . n
C27 O8 C30 118.9(9) . . n
C35 O9 C38 115.5(8) . . n
C42 O10 C45 117.5(10) . . n
C50 O11 C53 116.9(8) . . n
C57 O12 C60 116.8(8) . . n
C65 O13 C68 117.0(8) . . n
C72 O14 C75 117.8(8) . . n
C80 O15 C83 116.7(8) . . n
C87 O16 C90 116.8(10) . . n
C1 N1 C2 118.8(7) . . y
C1 N1 Mo1 117.1(6) . . y
C2 N1 Mo1 124.1(6) . . y
C1 N2 C9 116.9(7) . . y
C1 N2 Mo2 118.4(6) . . y
C9 N2 Mo2 124.1(5) . . y
C16 N3 C17 116.9(7) . . y
C16 N3 Mo1 118.1(6) . . y
C17 N3 Mo1 124.9(6) . . y
C16 N4 C24 118.9(7) . . y
C16 N4 Mo2 119.5(6) . . y
C24 N4 Mo2 121.0(6) . . y
C31 N5 C32 117.0(7) . . y
C31 N5 Mo1 117.5(6) . . y
C32 N5 Mo1 125.2(5) . . y
C31 N6 C39 116.0(7) . . y
C31 N6 Mo2 118.0(6) . . y
C39 N6 Mo2 125.5(6) . . y
C46 N7 C47 118.6(7) . . y
C46 N7 Mo3 116.0(5) . . y
C47 N7 Mo3 125.1(5) . . y
C46 N8 C54 116.8(7) . . y
C46 N8 Mo4 117.0(5) . . y
C54 N8 Mo4 123.5(5) . . y
C61 N9 C62 117.1(7) . . y
C61 N9 Mo3 118.5(6) . . y
C62 N9 Mo3 124.3(6) . . y
C61 N10 C69 118.9(7) . . y
C61 N10 Mo4 118.6(6) . . y
C69 N10 Mo4 122.4(6) . . y
C76 N11 C77 118.0(7) . . y
C76 N11 Mo3 117.1(5) . . y
C77 N11 Mo3 124.7(5) . . y
C76 N12 C84 114.9(7) . . y
C76 N12 Mo4 117.6(5) . . y
C84 N12 Mo4 124.3(5) . . y
N2 C1 N1 119.8(8) . . y
C3 C2 C7 117.1(8) . . n
C3 C2 N1 119.8(8) . . n
C7 C2 N1 122.9(9) . . n
C4 C3 C2 122.3(9) . . n
C3 C4 C5 121.1(10) . . n
O5 C5 C4 126.5(10) . . n
O5 C5 C6 115.7(9) . . n
C4 C5 C6 117.8(9) . . n
C7 C6 C5 120.0(9) . . n
C6 C7 C2 121.6(10) . . n
C10 C9 C14 118.3(9) . . n
C10 C9 N2 121.4(8) . . n
C14 C9 N2 120.2(8) . . n
C9 C10 C11 121.7(9) . . n
C10 C11 C12 119.1(9) . . n
C13 C12 O6 118.0(9) . . n
C13 C12 C11 118.6(9) . . n
O6 C12 C11 123.5(9) . . n
C14 C13 C12 122.7(10) . . n
C13 C14 C9 119.5(9) . . n
N3 C16 N4 117.8(8) . . y
C18 C17 C22 116.5(9) . . n
C18 C17 N3 125.0(9) . . n
C22 C17 N3 118.4(8) . . n
C19 C18 C17 121.7(10) . . n
C18 C19 C20 119.8(9) . . n
C21 C20 O7 116.7(9) . . n
C21 C20 C19 119.7(9) . . n
O7 C20 C19 123.6(9) . . n
C20 C21 C22 120.1(10) . . n
C21 C22 C17 122.2(9) . . n
C29 C24 C25 116.7(9) . . n
C29 C24 N4 124.9(9) . . n
C25 C24 N4 118.0(8) . . n
C26 C25 C24 121.2(9) . . n
C27 C26 C25 120.1(10) . . n
C26 C27 C28 119.8(9) . . n
C26 C27 O8 114.9(9) . . n
C28 C27 O8 125.2(9) . . n
C29 C28 C27 119.7(9) . . n
C28 C29 C24 122.5(10) . . n
N6 C31 N5 119.4(8) . . y
C37 C32 C33 117.7(9) . . n
C37 C32 N5 122.6(8) . . n
C33 C32 N5 119.7(8) . . n
C34 C33 C32 121.2(9) . . n
C35 C34 C33 120.3(9) . . n
O9 C35 C34 114.5(9) . . n
O9 C35 C36 126.4(9) . . n
C34 C35 C36 119.1(9) . . n
C37 C36 C35 119.9(9) . . n
C36 C37 C32 121.8(9) . . n
C40 C39 C44 119.1(9) . . n
C40 C39 N6 120.5(8) . . n
C44 C39 N6 120.4(9) . . n
C39 C40 C41 121.3(10) . . n
C42 C41 C40 119.6(10) . . n
O10 C42 C43 116.8(10) . . n
O10 C42 C41 124.7(11) . . n
C43 C42 C41 118.5(10) . . n
C42 C43 C44 122.0(10) . . n
C39 C44 C43 119.4(10) . . n
N8 C46 N7 121.1(8) . . y
C52 C47 C48 119.1(8) . . n
C52 C47 N7 118.8(8) . . n
C48 C47 N7 121.9(8) . . n
C49 C48 C47 119.7(9) . . n
C48 C49 C50 121.1(9) . . n
O11 C50 C51 126.2(9) . . n
O11 C50 C49 114.5(8) . . n
C51 C50 C49 119.3(8) . . n
C50 C51 C52 119.2(9) . . n
C47 C52 C51 121.5(9) . . n
C59 C54 C55 117.4(8) . . n
C59 C54 N8 123.7(8) . . n
C55 C54 N8 118.8(8) . . n
C56 C55 C54 121.0(9) . . n
C57 C56 C55 120.0(9) . . n
C58 C57 C56 118.5(9) . . n
C58 C57 O12 117.0(9) . . n
C56 C57 O12 124.5(9) . . n
C59 C58 C57 122.4(9) . . n
C58 C59 C54 120.7(9) . . n
N10 C61 N9 117.7(8) . . y
C63 C62 C67 116.7(8) . . n
C63 C62 N9 123.6(8) . . n
C67 C62 N9 119.6(8) . . n
C62 C63 C64 121.6(9) . . n
C65 C64 C63 119.6(9) . . n
C64 C65 O13 115.6(8) . . n
C64 C65 C66 120.0(9) . . n
O13 C65 C66 124.3(9) . . n
C67 C66 C65 119.5(9) . . n
C66 C67 C62 122.5(9) . . n
C74 C69 C70 115.5(9) . . n
C74 C69 N10 126.1(8) . . n
C70 C69 N10 118.5(8) . . n
C71 C70 C69 123.9(9) . . n
C70 C71 C72 119.3(9) . . n
C73 C72 O14 118.2(9) . . n
C73 C72 C71 116.8(9) . . n
O14 C72 C71 125.0(9) . . n
C72 C73 C74 123.6(10) . . n
C69 C74 C73 120.7(10) . . n
N12 C76 N11 119.6(8) . . y
C82 C77 C78 117.9(8) . . n
C82 C77 N11 119.8(8) . . n
C78 C77 N11 122.3(8) . . n
C79 C78 C77 119.9(8) . . n
C80 C79 C78 120.3(9) . . n
C81 C80 C79 120.5(9) . . n
C81 C80 O15 123.1(9) . . n
C79 C80 O15 116.3(9) . . n
C80 C81 C82 118.8(9) . . n
C77 C82 C81 122.5(9) . . n
C89 C84 C85 117.7(9) . . n
C89 C84 N12 122.5(8) . . n
C85 C84 N12 119.8(9) . . n
C86 C85 C84 121.7(10) . . n
C87 C86 C85 119.3(10) . . n
C88 C87 C86 120.3(9) . . n
C88 C87 O16 123.8(10) . . n
C86 C87 O16 115.9(10) . . n
C87 C88 C89 119.8(11) . . n
C84 C89 C88 121.1(10) . . n
C3S Cl3 C2S 25.3(21) . . n
C3S C2S Cl2 121.8(74) . . n
C3S C2S Cl3 53.3(52) . . n
Cl2 C2S Cl3 174.5(44) . . n
C2S C3S Cl3 101.4(63) . . n
C5S C4S C6S 87.4(59) . . n
C4S C5S C7S 168.4(56) . . n
C4S C5S C6S 70.9(54) . . n
C7S C5S C6S 97.9(40) . . n
C4S C6S C5S 21.7(19) . . n
C5S C7S C8S 141.7(20) . . n
C9S C8S C7S 171.9(60) . . n
C9S C8S C10S 26.6(50) . . n
C7S C8S C10S 161.4(26) . . n
C8S C9S C10S 139.6(73) . . n
C11S C10S C9S 157.0(62) . . n
C11S C10S C8S 149.9(52) . . n
C9S C10S C8S 13.8(25) . . n
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 N3 2.114(7) . y
Mo1 Mo2 2.1192(14) . y
Mo1 O1 2.130(6) . y
Mo1 N1 2.133(7) . y
Mo1 N5 2.136(7) . y
Mo1 Mo5 3.204(2) . y
Mo2 N4 2.083(7) . y
Mo2 N6 2.123(7) . y
Mo2 O2 2.125(6) . y
Mo2 N2 2.132(7) . y
Mo2 Mo5 3.168(2) . y
Mo4 Mo3 2.1079(13) . y
Mo4 N10 2.110(7) . y
Mo4 O4 2.134(6) . y
Mo4 N12 2.141(6) . y
Mo4 N8 2.150(7) . y
Mo4 Mo5 3.2023(15) . y
Mo3 N9 2.112(7) . y
Mo3 N11 2.121(7) . y
Mo3 N7 2.127(7) . y
Mo3 O3 2.168(6) . y
Mo5 O4 1.771(6) . y
Mo5 O3 1.773(6) . y
Mo5 O2 1.779(6) . y
Mo5 O1 1.781(6) . y
Cl1 C1SB 1.70(4) . n
Cl1 C1SA 1.77(2) . n
C1SA C1SA 1.42(5) 2_576 n
C1SB C1SB 1.46(12) 2_576 n
O5 C5 1.373(12) . n
O5 C8 1.413(15) . n
O6 C12 1.370(11) . n
O6 C15 1.419(13) . n
O7 C20 1.373(12) . n
O7 C23 1.409(13) . n
O8 C27 1.373(12) . n
O8 C30 1.387(13) . n
O9 C35 1.380(11) . n
O9 C38 1.418(14) . n
O10 C42 1.360(12) . n
O10 C45 1.43(2) . n
O11 C50 1.369(11) . n
O11 C53 1.421(13) . n
O12 C57 1.379(11) . n
O12 C60 1.445(12) . n
O13 C65 1.374(11) . n
O13 C68 1.412(13) . n
O14 C72 1.366(12) . n
O14 C75 1.435(13) . n
O15 C80 1.388(11) . n
O15 C83 1.400(12) . n
O16 C87 1.375(12) . n
O16 C90 1.45(2) . n
N1 C1 1.327(11) . y
N1 C2 1.425(11) . y
N2 C1 1.321(11) . y
N2 C9 1.447(11) . y
N3 C16 1.318(11) . y
N3 C17 1.433(11) . y
N4 C16 1.352(11) . y
N4 C24 1.433(12) . y
N5 C31 1.339(11) . y
N5 C32 1.434(11) . y
N6 C31 1.326(11) . y
N6 C39 1.442(11) . y
N7 C46 1.340(11) . y
N7 C47 1.437(11) . y
N8 C46 1.312(11) . y
N8 C54 1.419(11) . y
N9 C61 1.348(11) . y
N9 C62 1.425(11) . y
N10 C61 1.332(11) . y
N10 C69 1.423(11) . y
N11 C76 1.327(10) . y
N11 C77 1.438(11) . y
N12 C76 1.315(11) . y
N12 C84 1.447(11) . y
C2 C3 1.375(13) . n
C2 C7 1.385(13) . n
C3 C4 1.350(13) . n
C4 C5 1.374(14) . n
C5 C6 1.405(15) . n
C6 C7 1.364(14) . n
C9 C10 1.376(13) . n
C9 C14 1.400(13) . n
C10 C11 1.383(13) . n
C11 C12 1.393(14) . n
C12 C13 1.369(14) . n
C13 C14 1.355(14) . n
C17 C18 1.390(13) . n
C17 C22 1.401(14) . n
C18 C19 1.382(14) . n
C19 C20 1.390(14) . n
C20 C21 1.368(14) . n
C21 C22 1.371(14) . n
C24 C29 1.378(13) . n
C24 C25 1.398(13) . n
C25 C26 1.375(13) . n
C26 C27 1.371(14) . n
C27 C28 1.372(14) . n
C28 C29 1.367(14) . n
C32 C37 1.381(13) . n
C32 C33 1.390(12) . n
C33 C34 1.383(13) . n
C34 C35 1.381(14) . n
C35 C36 1.389(14) . n
C36 C37 1.381(14) . n
C39 C40 1.361(14) . n
C39 C44 1.379(13) . n
C40 C41 1.418(14) . n
C41 C42 1.37(2) . n
C42 C43 1.373(15) . n
C43 C44 1.399(14) . n
C47 C52 1.362(13) . n
C47 C48 1.400(13) . n
C48 C49 1.369(13) . n
C49 C50 1.395(14) . n
C50 C51 1.375(14) . n
C51 C52 1.401(12) . n
C54 C59 1.389(13) . n
C54 C55 1.394(13) . n
C55 C56 1.388(13) . n
C56 C57 1.375(14) . n
C57 C58 1.369(13) . n
C58 C59 1.351(13) . n
C62 C63 1.381(13) . n
C62 C67 1.389(13) . n
C63 C64 1.398(13) . n
C64 C65 1.372(13) . n
C65 C66 1.377(13) . n
C66 C67 1.376(13) . n
C69 C74 1.372(14) . n
C69 C70 1.387(13) . n
C70 C71 1.375(13) . n
C71 C72 1.384(14) . n
C72 C73 1.36(2) . n
C73 C74 1.375(15) . n
C77 C82 1.370(12) . n
C77 C78 1.399(12) . n
C78 C79 1.387(13) . n
C79 C80 1.374(13) . n
C80 C81 1.371(13) . n
C81 C82 1.382(13) . n
C84 C89 1.374(14) . n
C84 C85 1.386(13) . n
C85 C86 1.374(14) . n
C86 C87 1.37(2) . n
C87 C88 1.37(2) . n
C88 C89 1.386(13) . n
Cl2 C2S 1.85(8) . n
Cl3 C3S 1.69(3) . n
Cl3 C2S 2.07(8) . n
C2S C3S 0.90(8) . n
C4S C5S 0.74(4) . n
C4S C6S 1.88(11) . n
C5S C7S 1.71(5) . n
C5S C6S 1.99(12) . n
C7S C8S 1.90(4) . n
C8S C9S 0.70(5) . n
C8S C10S 1.91(7) . n
C9S C10S 1.32(6) . n
C10S C11S 0.98(6) . n
