#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319215.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_4319215
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Connecting Pairs of Dimetal Units To Form Molecular Loops
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               477
_journal_paper_doi               10.1021/ic0010151
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[Mo2(DAniF)2]2[O2CC6H4CH2CO2]2(2CH2Cl2)(0.5p-xylene)'
_chemical_formula_sum            'C84 H81 Cl4 Mo4 N8 O16'
_chemical_formula_weight         1984.13
_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-97
_cell_angle_alpha                103.111(1)
_cell_angle_beta                 95.158(1)
_cell_angle_gamma                104.508(1)
_cell_formula_units_Z            2
_cell_length_a                   11.749(1)
_cell_length_b                   16.921(1)
_cell_length_c                   22.710(2)
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.50
_cell_volume                     4205.1(6)
_computing_cell_refinement       Saint
_computing_data_collection       SMART
_computing_data_reduction        Saint
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29077
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         18611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                12844
_reflns_number_total             18611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010151_3.cif
_cod_data_source_block           cmpd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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^)+(0.0686P)^2^+0.0000P] 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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319215
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.39975(3) 1.090302(19) -0.150256(14) 0.03019(9) Uani 1 d . . .
Mo2 Mo 0.35501(3) 1.195440(19) -0.101134(14) 0.03039(9) Uani 1 d . . .
Mo3 Mo 0.49898(3) 1.196107(18) -0.344424(14) 0.02887(8) Uani 1 d . . .
Mo4 Mo 0.50459(3) 1.293575(19) -0.387608(14) 0.03083(9) Uani 1 d . . .
N1 N 0.2472(3) 1.00361(18) -0.13561(13) 0.0322(7) Uani 1 d . . .
N2 N 0.1925(3) 1.11823(18) -0.08519(14) 0.0313(7) Uani 1 d . . .
N3 N 0.5165(3) 1.08655(18) -0.07425(13) 0.0301(7) Uani 1 d . . .
N4 N 0.4657(3) 1.20081(18) -0.02071(13) 0.0301(7) Uani 1 d . . .
N5 N 0.4150(3) 1.09987(17) -0.42384(13) 0.0295(7) Uani 1 d . . .
N6 N 0.4203(3) 1.20506(19) -0.47267(13) 0.0321(7) Uani 1 d . . .
N7 N 0.6733(3) 1.19125(18) -0.35965(13) 0.0305(7) Uani 1 d . . .
N8 N 0.6807(3) 1.30141(18) -0.40333(13) 0.0318(7) Uani 1 d . . .
O1 O 0.1122(4) 0.6542(2) -0.23694(19) 0.0850(13) Uani 1 d . . .
O2 O -0.1804(3) 1.2498(2) -0.01399(16) 0.0612(9) Uani 1 d . . .
O3 O 0.8217(4) 0.8786(2) -0.10679(17) 0.0747(11) Uani 1 d . . .
O4 O 0.5566(3) 1.4626(2) 0.19393(13) 0.0600(9) Uani 1 d . . .
O5 O 0.2553(3) 0.76444(18) -0.41280(16) 0.0632(9) Uani 1 d . . .
O6 O 0.3053(4) 1.2948(2) -0.68835(15) 0.0737(11) Uani 1 d . . .
O7 O 0.8656(3) 0.94405(18) -0.29874(14) 0.0486(7) Uani 1 d . . .
O8 O 0.9577(4) 1.5980(3) -0.4452(3) 0.127(2) Uani 1 d . . .
O201 O 0.5545(2) 1.16755(15) -0.17270(11) 0.0323(6) Uani 1 d . . .
O202 O 0.5074(2) 1.28055(14) -0.12055(11) 0.0317(6) Uani 1 d . . .
O203 O 0.2898(2) 1.08646(15) -0.23166(11) 0.0323(6) Uani 1 d . . .
O204 O 0.2468(2) 1.20139(15) -0.17963(11) 0.0319(6) Uani 1 d . . .
O205 O 0.5787(2) 1.28182(15) -0.25959(11) 0.0330(6) Uani 1 d . . .
O206 O 0.5868(2) 1.38805(14) -0.30317(11) 0.0340(6) Uani 1 d . . .
O207 O 0.3317(2) 1.20226(14) -0.31839(11) 0.0315(6) Uani 1 d . . .
O208 O 0.3369(2) 1.30610(15) -0.36380(11) 0.0350(6) Uani 1 d . . .
C1 C 0.1667(3) 1.0358(2) -0.10933(16) 0.0337(8) Uani 1 d . . .
H1A H 0.0920 1.0003 -0.1079 0.040 Uiso 1 calc R . .
C2 C 0.5301(3) 1.1469(2) -0.02327(17) 0.0341(8) Uani 1 d . . .
H2A H 0.5852 1.1512 0.0108 0.041 Uiso 1 calc R . .
C3 C 0.3890(3) 1.1232(2) -0.47455(16) 0.0313(8) Uani 1 d . . .
H3A H 0.3495 1.0826 -0.5109 0.038 Uiso 1 calc R . .
C4 C 0.7349(3) 1.2507(2) -0.38308(16) 0.0331(8) Uani 1 d . . .
H4A H 0.8161 1.2567 -0.3852 0.040 Uiso 1 calc R . .
C11 C 0.2153(3) 0.9147(2) -0.16199(17) 0.0352(9) Uani 1 d . . .
C12 C 0.1090(4) 0.8731(3) -0.2007(2) 0.0521(12) Uani 1 d . . .
H12A H 0.0574 0.9040 -0.2108 0.063 Uiso 1 calc R . .
C13 C 0.0776(5) 0.7859(3) -0.2250(2) 0.0630(14) Uani 1 d . . .
H13A H 0.0049 0.7582 -0.2512 0.076 Uiso 1 calc R . .
C14 C 0.1528(5) 0.7403(3) -0.2108(2) 0.0551(12) Uani 1 d . . .
C15 C 0.2609(5) 0.7811(3) -0.1745(2) 0.0549(12) Uani 1 d . . .
H15A H 0.3142 0.7503 -0.1663 0.066 Uiso 1 calc R . .
C16 C 0.2914(4) 0.8680(2) -0.15003(19) 0.0446(10) Uani 1 d . . .
H16A H 0.3653 0.8955 -0.1249 0.054 Uiso 1 calc R . .
C17 C 0.1824(7) 0.6045(3) -0.2167(3) 0.115(3) Uani 1 d . . .
H17A H 0.1468 0.5453 -0.2376 0.173 Uiso 1 calc R . .
H17B H 0.1856 0.6120 -0.1729 0.173 Uiso 1 calc R . .
H17C H 0.2624 0.6225 -0.2259 0.173 Uiso 1 calc R . .
C21 C 0.0978(3) 1.1499(2) -0.06531(18) 0.0354(9) Uani 1 d . . .
C22 C 0.1119(4) 1.2047(2) -0.00754(18) 0.0382(9) Uani 1 d . . .
H22A H 0.1840 1.2190 0.0192 0.046 Uiso 1 calc R . .
C23 C 0.0199(4) 1.2386(3) 0.01108(19) 0.0446(10) Uani 1 d . . .
H23A H 0.0308 1.2752 0.0503 0.053 Uiso 1 calc R . .
C24 C -0.0863(4) 1.2189(3) -0.0274(2) 0.0446(10) Uani 1 d . . .
C25 C -0.1026(4) 1.1631(3) -0.0847(2) 0.0481(11) Uani 1 d . . .
H25A H -0.1753 1.1483 -0.1110 0.058 Uiso 1 calc R . .
C26 C -0.0116(4) 1.1292(3) -0.1031(2) 0.0434(10) Uani 1 d . . .
H26A H -0.0239 1.0913 -0.1419 0.052 Uiso 1 calc R . .
C27 C -0.1638(5) 1.3114(4) 0.0419(3) 0.0817(18) Uani 1 d . . .
H27A H -0.2363 1.3283 0.0462 0.123 Uiso 1 calc R . .
H27B H -0.0991 1.3602 0.0423 0.123 Uiso 1 calc R . .
H27C H -0.1447 1.2880 0.0755 0.123 Uiso 1 calc R . .
C31 C 0.5929(3) 1.0324(2) -0.08071(17) 0.0340(8) Uani 1 d . . .
C32 C 0.6040(4) 0.9912(3) -0.13905(19) 0.0438(10) Uani 1 d . . .
H32A H 0.5599 0.9993 -0.1727 0.053 Uiso 1 calc R . .
C33 C 0.6771(4) 0.9387(3) -0.14977(19) 0.0445(10) Uani 1 d . . .
H33A H 0.6819 0.9118 -0.1901 0.053 Uiso 1 calc R . .
C34 C 0.7433(4) 0.9258(3) -0.10121(19) 0.0425(10) Uani 1 d . . .
C35 C 0.7330(5) 0.9674(3) -0.0426(2) 0.0625(14) Uani 1 d . . .
H35A H 0.7786 0.9608 -0.0089 0.075 Uiso 1 calc R . .
C36 C 0.6587(5) 1.0176(3) -0.03255(19) 0.0518(12) Uani 1 d . . .
H36A H 0.6519 1.0428 0.0079 0.062 Uiso 1 calc R . .
C37 C 0.8152(6) 0.8231(4) -0.1650(3) 0.0774(17) Uani 1 d . . .
H37A H 0.8753 0.7933 -0.1630 0.116 Uiso 1 calc R . .
H37B H 0.8287 0.8555 -0.1951 0.116 Uiso 1 calc R . .
H37C H 0.7370 0.7827 -0.1766 0.116 Uiso 1 calc R . .
C41 C 0.4877(3) 1.2681(2) 0.03444(16) 0.0336(8) Uani 1 d . . .
C42 C 0.5234(4) 1.3505(2) 0.03109(18) 0.0415(10) Uani 1 d . . .
H42A H 0.5323 1.3619 -0.0071 0.050 Uiso 1 calc R . .
C43 C 0.5467(4) 1.4176(3) 0.08320(19) 0.0463(10) Uani 1 d . . .
H43A H 0.5707 1.4736 0.0800 0.056 Uiso 1 calc R . .
C44 C 0.5343(4) 1.4014(3) 0.13967(18) 0.0459(10) Uani 1 d . . .
C45 C 0.4963(5) 1.3191(3) 0.1431(2) 0.0559(12) Uani 1 d . . .
H45A H 0.4847 1.3080 0.1812 0.067 Uiso 1 calc R . .
C46 C 0.4746(4) 1.2520(3) 0.09122(18) 0.0462(10) Uani 1 d . . .
H46A H 0.4512 1.1960 0.0945 0.055 Uiso 1 calc R . .
C47 C 0.6034(5) 1.5478(3) 0.1914(2) 0.0701(16) Uani 1 d . . .
H47A H 0.6154 1.5853 0.2321 0.105 Uiso 1 calc R . .
H47B H 0.5478 1.5622 0.1643 0.105 Uiso 1 calc R . .
H47C H 0.6788 1.5541 0.1762 0.105 Uiso 1 calc R . .
C51 C 0.3770(3) 1.0137(2) -0.42195(16) 0.0315(8) Uani 1 d . . .
C52 C 0.3431(4) 0.9972(2) -0.36778(17) 0.0392(9) Uani 1 d . . .
H52A H 0.3472 1.0427 -0.3342 0.047 Uiso 1 calc R . .
C53 C 0.3035(4) 0.9155(2) -0.36225(19) 0.0426(10) Uani 1 d . . .
H53A H 0.2824 0.9057 -0.3250 0.051 Uiso 1 calc R . .
C54 C 0.2952(4) 0.8482(2) -0.4118(2) 0.0441(10) Uani 1 d . . .
C55 C 0.3307(4) 0.8635(2) -0.46588(19) 0.0420(10) Uani 1 d . . .
H55A H 0.3268 0.8178 -0.4992 0.050 Uiso 1 calc R . .
C56 C 0.3721(3) 0.9465(2) -0.47108(17) 0.0356(9) Uani 1 d . . .
H56A H 0.3964 0.9565 -0.5077 0.043 Uiso 1 calc R . .
C57 C 0.2160(6) 0.7453(3) -0.3588(3) 0.089(2) Uani 1 d . . .
H57A H 0.1901 0.6845 -0.3650 0.133 Uiso 1 calc R . .
H57B H 0.1502 0.7686 -0.3498 0.133 Uiso 1 calc R . .
H57C H 0.2809 0.7697 -0.3248 0.133 Uiso 1 calc R . .
C61 C 0.3910(3) 1.2273(2) -0.52801(17) 0.0346(8) Uani 1 d . . .
C62 C 0.3409(4) 1.2934(2) -0.52519(18) 0.0410(10) Uani 1 d . . .
H62A H 0.3264 1.3221 -0.4873 0.049 Uiso 1 calc R . .
C63 C 0.3113(4) 1.3185(3) -0.5780(2) 0.0488(11) Uani 1 d . . .
H63A H 0.2774 1.3637 -0.5756 0.059 Uiso 1 calc R . .
C64 C 0.3327(4) 1.2758(3) -0.63359(19) 0.0508(12) Uani 1 d . . .
C65 C 0.3832(4) 1.2110(3) -0.6368(2) 0.0537(12) Uani 1 d . . .
H65A H 0.3985 1.1831 -0.6747 0.064 Uiso 1 calc R . .
C66 C 0.4123(4) 1.1858(3) -0.58470(18) 0.0441(10) Uani 1 d . . .
H66A H 0.4465 1.1407 -0.5876 0.053 Uiso 1 calc R . .
C67 C 0.2348(6) 1.3530(3) -0.6873(3) 0.083(2) Uani 1 d . . .
H67A H 0.2210 1.3617 -0.7278 0.125 Uiso 1 calc R . .
H67B H 0.2767 1.4066 -0.6584 0.125 Uiso 1 calc R . .
H67C H 0.1592 1.3302 -0.6749 0.125 Uiso 1 calc R . .
C71 C 0.7253(3) 1.1290(2) -0.34572(17) 0.0327(8) Uani 1 d . . .
C72 C 0.7021(3) 1.1006(2) -0.29394(18) 0.0365(9) Uani 1 d . . .
H72A H 0.6536 1.1235 -0.2682 0.044 Uiso 1 calc R . .
C73 C 0.7496(4) 1.0391(2) -0.28007(19) 0.0410(9) Uani 1 d . . .
H73A H 0.7343 1.0211 -0.2446 0.049 Uiso 1 calc R . .
C74 C 0.8198(4) 1.0034(2) -0.31796(19) 0.0381(9) Uani 1 d . . .
C75 C 0.8432(3) 1.0306(2) -0.36979(18) 0.0369(9) Uani 1 d . . .
H75A H 0.8914 1.0074 -0.3955 0.044 Uiso 1 calc R . .
C76 C 0.7951(3) 1.0921(2) -0.38345(17) 0.0346(8) Uani 1 d . . .
H76A H 0.8099 1.1096 -0.4192 0.041 Uiso 1 calc R . .
C77 C 0.9223(4) 0.8975(3) -0.3411(2) 0.0519(12) Uani 1 d . . .
H77A H 0.9508 0.8580 -0.3229 0.078 Uiso 1 calc R . .
H77B H 0.9890 0.9361 -0.3514 0.078 Uiso 1 calc R . .
H77C H 0.8659 0.8665 -0.3779 0.078 Uiso 1 calc R . .
C81 C 0.7530(4) 1.3762(2) -0.4157(2) 0.0409(9) Uani 1 d . . .
C82 C 0.8395(4) 1.4339(3) -0.3709(3) 0.0636(15) Uani 1 d . . .
H82A H 0.8531 1.4230 -0.3324 0.076 Uiso 1 calc R . .
C83 C 0.9074(5) 1.5081(3) -0.3813(3) 0.085(2) Uani 1 d . . .
H83A H 0.9674 1.5467 -0.3506 0.102 Uiso 1 calc R . .
C84 C 0.8843(5) 1.5239(3) -0.4386(4) 0.0804(19) Uani 1 d . . .
C85 C 0.7944(5) 1.4683(3) -0.4826(3) 0.0689(16) Uani 1 d . . .
H85A H 0.7777 1.4802 -0.5204 0.083 Uiso 1 calc R . .
C86 C 0.7275(4) 1.3938(3) -0.4712(2) 0.0497(11) Uani 1 d . . .
H86A H 0.6654 1.3560 -0.5011 0.060 Uiso 1 calc R . .
C87 C 0.9462(8) 1.6139(5) -0.5038(5) 0.153(4) Uani 1 d . . .
H87A H 1.0020 1.6675 -0.5026 0.230 Uiso 1 calc R . .
H87B H 0.8657 1.6161 -0.5152 0.230 Uiso 1 calc R . .
H87C H 0.9630 1.5690 -0.5336 0.230 Uiso 1 calc R . .
C91 C 0.5795(3) 1.2468(2) -0.14869(16) 0.0318(8) Uani 1 d . . .
C92 C 0.7032(3) 1.3001(2) -0.14987(17) 0.0345(8) Uani 1 d . . .
H92A H 0.7308 1.2740 -0.1869 0.041 Uiso 1 calc R . .
H92B H 0.7564 1.2983 -0.1147 0.041 Uiso 1 calc R . .
C93 C 0.7158(3) 1.3926(2) -0.14850(17) 0.0347(8) Uani 1 d . . .
C94 C 0.7722(4) 1.4532(3) -0.0946(2) 0.0479(11) Uani 1 d . . .
H94A H 0.7970 1.4356 -0.0604 0.057 Uiso 1 calc R . .
C95 C 0.7926(5) 1.5384(3) -0.0901(2) 0.0572(13) Uani 1 d . . .
H95A H 0.8309 1.5780 -0.0531 0.069 Uiso 1 calc R . .
C96 C 0.7570(5) 1.5657(3) -0.1396(2) 0.0588(13) Uani 1 d . . .
H96A H 0.7710 1.6237 -0.1367 0.071 Uiso 1 calc R . .
C97 C 0.7002(4) 1.5062(3) -0.1938(2) 0.0479(11) Uani 1 d . . .
H97A H 0.6771 1.5247 -0.2278 0.057 Uiso 1 calc R . .
C98 C 0.6766(4) 1.4199(2) -0.19907(17) 0.0351(8) Uani 1 d . . .
C99 C 0.6115(3) 1.3605(2) -0.25675(17) 0.0328(8) Uani 1 d . . .
C101 C 0.2310(3) 1.1406(2) -0.22713(17) 0.0320(8) Uani 1 d . . .
C102 C 0.1314(3) 1.1293(2) -0.27811(17) 0.0365(9) Uani 1 d . . .
H10A H 0.0589 1.0909 -0.2715 0.044 Uiso 1 calc R . .
H10B H 0.1524 1.1028 -0.3171 0.044 Uiso 1 calc R . .
C103 C 0.1059(3) 1.2113(2) -0.28258(17) 0.0360(9) Uani 1 d . . .
C104 C 0.0067(4) 1.2290(3) -0.25937(19) 0.0434(10) Uani 1 d . . .
H10C H -0.0417 1.1902 -0.2419 0.052 Uiso 1 calc R . .
C105 C -0.0214(4) 1.3027(3) -0.2616(2) 0.0525(12) Uani 1 d . . .
H10D H -0.0880 1.3142 -0.2452 0.063 Uiso 1 calc R . .
C106 C 0.0475(4) 1.3594(3) -0.2879(2) 0.0534(12) Uani 1 d . . .
H10E H 0.0282 1.4098 -0.2890 0.064 Uiso 1 calc R . .
C107 C 0.1452(4) 1.3430(3) -0.3125(2) 0.0458(10) Uani 1 d . . .
H10F H 0.1903 1.3812 -0.3316 0.055 Uiso 1 calc R . .
C108 C 0.1770(3) 1.2695(2) -0.30901(17) 0.0351(9) Uani 1 d . . .
C109 C 0.2869(4) 1.2580(2) -0.33214(17) 0.0351(9) Uani 1 d . . .
C1S C 0.4519(6) 0.5245(4) -0.3409(3) 0.0785(17) Uani 1 d . . .
Cl1 Cl 0.3073(12) 0.5423(13) -0.3523(5) 0.115(3) Uani 0.58(4) d P A 1
Cl1' Cl 0.365(3) 0.5889(18) -0.3461(4) 0.127(7) Uani 0.42(4) d P A 2
Cl2 Cl 0.49198(15) 0.48315(8) -0.41218(6) 0.0755(4) Uani 1 d . . .
C2S C 1.1437(5) 0.3447(3) -0.1080(2) 0.0640(14) Uani 1 d . . .
Cl3 Cl 1.08504(19) 0.43205(12) -0.09565(9) 0.1142(7) Uani 1 d . . .
Cl4 Cl 1.28323(11) 0.37103(7) -0.05901(6) 0.0596(3) Uani 1 d . . .
C3S C 0.0451(5) 0.1841(3) -0.4802(3) 0.0737(16) Uani 1 d . . .
C4S C 0.0227(5) 0.0885(3) -0.4896(2) 0.0570(12) Uani 1 d . . .
C5S C 0.0988(4) 0.0570(3) -0.4580(2) 0.0507(11) Uani 1 d . . .
C6S C 0.0754(4) -0.0323(3) -0.4684(2) 0.0543(12) Uani 1 d . . .
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'
Mo Mo -1.6832 0.6857 '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'
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
Mo2 Mo1 N1 93.36(8) . . y
Mo2 Mo1 N3 93.41(8) . . y
N1 Mo1 N3 96.34(11) . . y
Mo2 Mo1 O201 92.16(7) . . y
N1 Mo1 O201 174.13(10) . . y
N3 Mo1 O201 85.31(10) . . y
Mo2 Mo1 O203 91.64(7) . . y
N1 Mo1 O203 84.66(10) . . y
N3 Mo1 O203 174.79(10) . . y
O201 Mo1 O203 93.20(10) . . y
Mo1 Mo2 N4 91.86(8) . . y
Mo1 Mo2 O204 92.27(7) . . y
N4 Mo2 O204 175.15(10) . . y
Mo1 Mo2 N2 91.99(8) . . y
N4 Mo2 N2 98.47(11) . . y
O204 Mo2 N2 83.93(10) . . y
Mo1 Mo2 O202 91.70(7) . . y
N4 Mo2 O202 86.03(10) . . y
O204 Mo2 O202 91.30(9) . . y
N2 Mo2 O202 174.08(10) . . y
Mo4 Mo3 O205 92.26(7) . . y
Mo4 Mo3 N5 94.06(8) . . y
O205 Mo3 N5 173.55(10) . . y
Mo4 Mo3 O207 91.32(6) . . y
O205 Mo3 O207 87.58(10) . . y
N5 Mo3 O207 90.99(11) . . y
Mo4 Mo3 N7 92.74(8) . . y
O205 Mo3 N7 87.01(11) . . y
N5 Mo3 N7 93.96(11) . . y
O207 Mo3 N7 173.36(10) . . y
Mo3 Mo4 N8 92.54(8) . . y
Mo3 Mo4 N6 91.36(8) . . y
N8 Mo4 N6 96.18(12) . . y
Mo3 Mo4 O208 92.15(7) . . y
N8 Mo4 O208 170.95(10) . . y
N6 Mo4 O208 91.44(11) . . y
Mo3 Mo4 O206 91.35(6) . . y
N8 Mo4 O206 84.81(11) . . y
N6 Mo4 O206 177.07(10) . . y
O208 Mo4 O206 87.35(10) . . y
C1 N1 C11 117.7(3) . . ?
C1 N1 Mo1 117.0(2) . . ?
C11 N1 Mo1 124.2(3) . . ?
C1 N2 C21 116.6(3) . . ?
C1 N2 Mo2 117.5(3) . . ?
C21 N2 Mo2 123.7(2) . . ?
C2 N3 C31 120.9(3) . . ?
C2 N3 Mo1 116.4(2) . . ?
C31 N3 Mo1 121.7(2) . . ?
C2 N4 C41 117.7(3) . . ?
C2 N4 Mo2 118.6(2) . . ?
C41 N4 Mo2 123.0(2) . . ?
C3 N5 C51 121.2(3) . . ?
C3 N5 Mo3 117.5(2) . . ?
C51 N5 Mo3 121.0(2) . . ?
C3 N6 C61 116.9(3) . . ?
C3 N6 Mo4 118.4(2) . . ?
C61 N6 Mo4 124.7(2) . . ?
C4 N7 C71 119.8(3) . . ?
C4 N7 Mo3 116.8(2) . . ?
C71 N7 Mo3 123.4(2) . . ?
C4 N8 C81 118.2(3) . . ?
C4 N8 Mo4 118.1(2) . . ?
C81 N8 Mo4 120.4(2) . . ?
C14 O1 C17 115.8(4) . . ?
C24 O2 C27 117.1(4) . . ?
C34 O3 C37 117.4(4) . . ?
C44 O4 C47 116.7(4) . . ?
C54 O5 C57 117.1(4) . . ?
C64 O6 C67 116.4(4) . . ?
C74 O7 C77 116.6(3) . . ?
C84 O8 C87 117.2(7) . . ?
C91 O201 Mo1 116.7(2) . . ?
C91 O202 Mo2 116.3(2) . . ?
C101 O203 Mo1 116.5(2) . . ?
C101 O204 Mo2 116.0(2) . . ?
C99 O205 Mo3 118.7(2) . . ?
C99 O206 Mo4 116.4(2) . . ?
C109 O207 Mo3 118.3(2) . . ?
C109 O208 Mo4 116.7(2) . . ?
N2 C1 N1 119.5(4) . . ?
N4 C2 N3 119.5(3) . . ?
N6 C3 N5 118.7(3) . . ?
N8 C4 N7 119.2(3) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 N1 120.4(3) . . ?
C12 C11 N1 121.4(4) . . ?
C11 C12 C13 120.8(4) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 O1 124.9(5) . . ?
C13 C14 O1 115.1(4) . . ?
C14 C15 C16 119.8(4) . . ?
C11 C16 C15 121.2(4) . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 N2 120.8(3) . . ?
C26 C21 N2 121.6(4) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 120.8(4) . . ?
O2 C24 C23 125.2(4) . . ?
O2 C24 C25 115.6(4) . . ?
C23 C24 C25 119.2(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C21 121.6(4) . . ?
C32 C31 C36 116.4(4) . . ?
C32 C31 N3 118.6(3) . . ?
C36 C31 N3 125.0(3) . . ?
C33 C32 C31 122.7(4) . . ?
C34 C33 C32 120.1(4) . . ?
O3 C34 C33 124.7(4) . . ?
O3 C34 C35 117.8(4) . . ?
C33 C34 C35 117.4(4) . . ?
C36 C35 C34 122.0(4) . . ?
C35 C36 C31 121.4(4) . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 N4 119.3(3) . . ?
C46 C41 N4 121.8(3) . . ?
C41 C42 C43 121.3(4) . . ?
C44 C43 C42 119.7(4) . . ?
O4 C44 C45 116.3(4) . . ?
O4 C44 C43 124.5(4) . . ?
C45 C44 C43 119.2(4) . . ?
C44 C45 C46 121.2(4) . . ?
C41 C46 C45 119.7(4) . . ?
C56 C51 C52 119.1(3) . . ?
C56 C51 N5 123.3(3) . . ?
C52 C51 N5 117.6(3) . . ?
C53 C52 C51 121.4(4) . . ?
C52 C53 C54 119.7(4) . . ?
O5 C54 C53 125.5(4) . . ?
O5 C54 C55 114.8(4) . . ?
C53 C54 C55 119.6(4) . . ?
C54 C55 C56 120.5(4) . . ?
C51 C56 C55 119.6(4) . . ?
C62 C61 C66 118.6(4) . . ?
C62 C61 N6 118.6(3) . . ?
C66 C61 N6 122.8(4) . . ?
C61 C62 C63 121.1(4) . . ?
C64 C63 C62 119.1(4) . . ?
C65 C64 C63 120.4(4) . . ?
C65 C64 O6 116.0(4) . . ?
C63 C64 O6 123.6(4) . . ?
C64 C65 C66 120.8(4) . . ?
C65 C66 C61 120.2(4) . . ?
C76 C71 C72 118.0(3) . . ?
C76 C71 N7 122.5(3) . . ?
C72 C71 N7 119.5(3) . . ?
C73 C72 C71 120.6(4) . . ?
C72 C73 C74 120.7(4) . . ?
C75 C74 O7 124.7(4) . . ?
C75 C74 C73 119.5(4) . . ?
O7 C74 C73 115.8(4) . . ?
C76 C75 C74 119.5(4) . . ?
C75 C76 C71 121.7(4) . . ?
C82 C81 C86 119.8(4) . . ?
C82 C81 N8 120.5(4) . . ?
C86 C81 N8 119.4(4) . . ?
C81 C82 C83 121.3(5) . . ?
C82 C83 C84 118.5(5) . . ?
C85 C84 O8 125.1(6) . . ?
C85 C84 C83 120.4(5) . . ?
O8 C84 C83 114.4(6) . . ?
C84 C85 C86 120.1(5) . . ?
C81 C86 C85 119.8(5) . . ?
O201 C91 O202 122.3(3) . . ?
O201 C91 C92 117.6(3) . . ?
O202 C91 C92 119.9(3) . . ?
C91 C92 C93 116.2(3) . . ?
C94 C93 C98 118.5(4) . . ?
C94 C93 C92 117.6(3) . . ?
C98 C93 C92 123.9(3) . . ?
C95 C94 C93 121.6(4) . . ?
C96 C95 C94 120.3(4) . . ?
C95 C96 C97 119.0(4) . . ?
C96 C97 C98 121.8(4) . . ?
C97 C98 C93 118.8(4) . . ?
C97 C98 C99 118.9(3) . . ?
C93 C98 C99 122.3(3) . . ?
O205 C99 O206 121.0(3) . . ?
O205 C99 C98 119.0(3) . . ?
O206 C99 C98 120.0(3) . . ?
O203 C101 O204 122.8(3) . . ?
O203 C101 C102 119.1(3) . . ?
O204 C101 C102 117.9(3) . . ?
C101 C102 C103 113.5(3) . . ?
C104 C103 C108 119.0(4) . . ?
C104 C103 C102 117.9(4) . . ?
C108 C103 C102 123.2(4) . . ?
C105 C104 C103 120.9(4) . . ?
C106 C105 C104 120.2(4) . . ?
C105 C106 C107 120.4(4) . . ?
C106 C107 C108 120.1(4) . . ?
C107 C108 C103 119.3(4) . . ?
C107 C108 C109 117.9(4) . . ?
C103 C108 C109 122.8(3) . . ?
O207 C109 O208 121.4(4) . . ?
O207 C109 C108 119.3(3) . . ?
O208 C109 C108 119.2(3) . . ?
Cl1' C1S Cl2 112.2(6) . . ?
Cl2 C1S Cl1 110.0(5) . . ?
Cl3 C2S Cl4 109.7(3) . . ?
C5S C4S C6S 119.7(4) . 2_554 ?
C5S C4S C3S 120.5(5) . . ?
C6S C4S C3S 119.8(5) 2_554 . ?
C4S C5S C6S 118.8(4) . . ?
C4S C6S C5S 121.6(4) 2_554 . ?
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 Mo2 2.0879(5) . y
Mo1 N1 2.118(3) . y
Mo1 N3 2.129(3) . y
Mo1 O201 2.133(3) . y
Mo1 O203 2.136(2) . y
Mo2 N4 2.115(3) . y
Mo2 O204 2.131(2) . y
Mo2 N2 2.138(3) . y
Mo2 O202 2.148(2) . y
Mo3 Mo4 2.0922(4) . y
Mo3 O205 2.102(2) . y
Mo3 N5 2.103(3) . y
Mo3 O207 2.123(3) . y
Mo3 N7 2.126(3) . y
Mo4 N8 2.108(3) . y
Mo4 N6 2.134(3) . y
Mo4 O208 2.138(3) . y
Mo4 O206 2.161(2) . y
N1 C1 1.326(5) . ?
N1 C11 1.426(4) . ?
N2 C1 1.323(5) . ?
N2 C21 1.417(5) . ?
N3 C2 1.325(5) . ?
N3 C31 1.429(5) . ?
N4 C2 1.318(5) . ?
N4 C41 1.442(4) . ?
N5 C3 1.333(4) . ?
N5 C51 1.426(4) . ?
N6 C3 1.331(4) . ?
N6 C61 1.429(5) . ?
N7 C4 1.329(5) . ?
N7 C71 1.422(4) . ?
N8 C4 1.324(5) . ?
N8 C81 1.438(5) . ?
O1 C14 1.383(5) . ?
O1 C17 1.433(7) . ?
O2 C24 1.366(5) . ?
O2 C27 1.409(6) . ?
O3 C34 1.358(5) . ?
O3 C37 1.420(6) . ?
O4 C44 1.374(5) . ?
O4 C47 1.425(6) . ?
O5 C54 1.371(5) . ?
O5 C57 1.424(6) . ?
O6 C64 1.383(5) . ?
O6 C67 1.435(7) . ?
O7 C74 1.384(4) . ?
O7 C77 1.423(5) . ?
O8 C84 1.380(6) . ?
O8 C87 1.417(10) . ?
O201 C91 1.274(4) . ?
O202 C91 1.275(4) . ?
O203 C101 1.271(4) . ?
O204 C101 1.273(4) . ?
O205 C99 1.275(4) . ?
O206 C99 1.284(4) . ?
O207 C109 1.271(4) . ?
O208 C109 1.275(4) . ?
C11 C16 1.381(6) . ?
C11 C12 1.381(5) . ?
C12 C13 1.393(6) . ?
C13 C14 1.373(7) . ?
C14 C15 1.372(6) . ?
C15 C16 1.390(6) . ?
C21 C22 1.393(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.388(6) . ?
C25 C26 1.388(6) . ?
C31 C32 1.384(5) . ?
C31 C36 1.388(5) . ?
C32 C33 1.382(6) . ?
C33 C34 1.382(5) . ?
C34 C35 1.389(6) . ?
C35 C36 1.361(6) . ?
C41 C42 1.373(5) . ?
C41 C46 1.391(5) . ?
C42 C43 1.393(5) . ?
C43 C44 1.383(6) . ?
C44 C45 1.375(6) . ?
C45 C46 1.391(6) . ?
C51 C56 1.386(5) . ?
C51 C52 1.392(5) . ?
C52 C53 1.382(5) . ?
C53 C54 1.384(6) . ?
C54 C55 1.390(6) . ?
C55 C56 1.402(5) . ?
C61 C62 1.380(5) . ?
C61 C66 1.397(5) . ?
C62 C63 1.403(5) . ?
C63 C64 1.383(6) . ?
C64 C65 1.363(6) . ?
C65 C66 1.389(6) . ?
C71 C76 1.391(5) . ?
C71 C72 1.392(5) . ?
C72 C73 1.379(5) . ?
C73 C74 1.388(6) . ?
C74 C75 1.383(5) . ?
C75 C76 1.382(5) . ?
C81 C82 1.374(6) . ?
C81 C86 1.384(6) . ?
C82 C83 1.391(7) . ?
C83 C84 1.404(9) . ?
C84 C85 1.373(8) . ?
C85 C86 1.400(6) . ?
C91 C92 1.512(5) . ?
C92 C93 1.529(5) . ?
C93 C94 1.390(5) . ?
C93 C98 1.413(5) . ?
C94 C95 1.379(6) . ?
C95 C96 1.379(6) . ?
C96 C97 1.389(6) . ?
C97 C98 1.391(5) . ?
C98 C99 1.466(5) . ?
C101 C102 1.513(5) . ?
C102 C103 1.513(5) . ?
C103 C104 1.392(6) . ?
C103 C108 1.406(5) . ?
C104 C105 1.378(6) . ?
C105 C106 1.374(7) . ?
C106 C107 1.382(6) . ?
C107 C108 1.401(5) . ?
C108 C109 1.478(5) . ?
C1S Cl1' 1.685(9) . ?
C1S Cl2 1.766(6) . ?
C1S Cl1 1.805(9) . ?
C2S Cl3 1.759(5) . ?
C2S Cl4 1.791(5) . ?
C3S C4S 1.534(7) . ?
C4S C5S 1.377(6) . ?
C4S C6S 1.409(7) 2_554 ?
C5S C6S 1.425(6) . ?
C6S C4S 1.409(7) 2_554 ?
