#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320879.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_4320879
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Lindsay E. Roy'
'Hong-Cai Zhou'
_publ_section_title
;
 Heteronuclear Chains of Four Metal Atoms Including One Quadruply Bonded
 Dimetal Unit. Dichromium and Dimolybdenum Compounds with Appended
 Copper(I) Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1743
_journal_page_last               1747
_journal_paper_doi               10.1021/ic991274u
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
'Mo2 Cu2 (C17 H16 N3)4 (Cu Cl2)2(C2H3N).(C2H3N)2'
_chemical_formula_structural     'Mo2 Cu2 (DPhIP)4 (CuCl2)2 (CH3CN).(CH3CN)2'
_chemical_formula_sum            'C74 H73 Cl4 Cu4 Mo2 N15'
_chemical_formula_weight         1760.31
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
;
 Tetrakis(2,6-diphenyliminopiperidinato)acetonitrile
dimolybdenum(II)dicopper(I) bis(dichlorocuperate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0279(8)
_cell_length_b                   17.4881(8)
_cell_length_c                   24.6718(11)
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.213
_cell_volume                     7217.3(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45977
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   muti-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       square-block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         17482
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0842
_reflns_number_observed          12299
_reflns_number_total             17488
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991274u_4.cif
_cod_data_source_block           xl_compound_4(CH3CN).2(CH3CN)
_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.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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^)+(0.0447P)^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^)+(0.0447P)^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_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4320879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.012236(13) 0.736558(13) 0.720996(9) 0.01311(6) Uani 1 d . .
Mo2 Mo -0.018361(13) 0.736043(13) 0.798669(9) 0.01291(6) Uani 1 d . .
Cu1 Cu 0.04731(2) 0.73979(2) 0.622267(14) 0.01832(8) Uani 1 d . .
Cu2 Cu -0.05063(2) 0.74844(2) 0.902401(14) 0.02145(8) Uani 1 d . .
N11 N 0.11030(13) 0.82861(12) 0.64328(9) 0.0181(5) Uani 1 d . .
N12 N 0.08014(13) 0.83983(12) 0.73005(9) 0.0167(5) Uani 1 d . .
N13 N 0.05347(13) 0.84011(12) 0.81707(9) 0.0160(5) Uani 1 d . .
C101 C 0.1570(2) 0.85174(15) 0.60274(12) 0.0197(6) Uani 1 d . .
C102 C 0.2397(2) 0.8528(2) 0.61538(13) 0.0251(7) Uani 1 d . .
H10A H 0.2659(2) 0.8393(2) 0.65060(13) 0.030 Uiso 1 calc R .
C103 C 0.2837(2) 0.8738(2) 0.57584(14) 0.0314(7) Uani 1 d . .
H10B H 0.3392(2) 0.8752(2) 0.58489(14) 0.038 Uiso 1 calc R .
C104 C 0.2457(2) 0.8927(2) 0.52318(14) 0.0358(8) Uani 1 d . .
H10C H 0.2753(2) 0.9069(2) 0.49673(14) 0.043 Uiso 1 calc R .
C105 C 0.1630(2) 0.8903(2) 0.51005(14) 0.0351(8) Uani 1 d . .
H10D H 0.1372(2) 0.9027(2) 0.47451(14) 0.042 Uiso 1 calc R .
C106 C 0.1182(2) 0.8696(2) 0.54949(12) 0.0265(7) Uani 1 d . .
H10E H 0.0627(2) 0.8677(2) 0.54029(12) 0.032 Uiso 1 calc R .
C107 C 0.1174(2) 0.86767(15) 0.68950(11) 0.0176(6) Uani 1 d . .
C108 C 0.1628(2) 0.9420(2) 0.69829(12) 0.0218(6) Uani 1 d . .
H10F H 0.1587(2) 0.9683(2) 0.66326(12) 0.026 Uiso 1 calc R .
H10G H 0.2189(2) 0.9315(2) 0.71223(12) 0.026 Uiso 1 calc R .
C109 C 0.1305(2) 0.9934(2) 0.73892(12) 0.0238(6) Uani 1 d . .
H10H H 0.0763(2) 1.0091(2) 0.72344(12) 0.029 Uiso 1 calc R .
H10I H 0.1633(2) 1.0389(2) 0.74628(12) 0.029 Uiso 1 calc R .
C110 C 0.1317(2) 0.9491(2) 0.79234(12) 0.0230(6) Uani 1 d . .
H11A H 0.1866(2) 0.9388(2) 0.80986(12) 0.028 Uiso 1 calc R .
H11B H 0.1072(2) 0.9796(2) 0.81747(12) 0.028 Uiso 1 calc R .
C111 C 0.0875(2) 0.8754(2) 0.78081(11) 0.0173(6) Uani 1 d . .
C112 C 0.0698(2) 0.8695(2) 0.87262(11) 0.0191(6) Uani 1 d . .
C113 C 0.0129(2) 0.9125(2) 0.89186(13) 0.0296(7) Uani 1 d . .
H11C H -0.0352(2) 0.9239(2) 0.86864(13) 0.036 Uiso 1 calc R .
C114 C 0.0276(2) 0.9385(2) 0.94587(14) 0.0405(9) Uani 1 d . .
H11D H -0.0107(2) 0.9680(2) 0.95861(14) 0.049 Uiso 1 calc R .
C115 C 0.0984(2) 0.9212(2) 0.98091(14) 0.0369(8) Uani 1 d . .
H11E H 0.1076(2) 0.9381(2) 1.01728(14) 0.044 Uiso 1 calc R .
C116 C 0.1554(2) 0.8785(2) 0.96152(13) 0.0309(7) Uani 1 d . .
H11F H 0.2034(2) 0.8669(2) 0.98488(13) 0.037 Uiso 1 calc R .
C117 C 0.1416(2) 0.8528(2) 0.90740(12) 0.0241(6) Uani 1 d . .
H11G H 0.1803(2) 0.8243(2) 0.89446(12) 0.029 Uiso 1 calc R .
N21 N -0.14827(13) 0.79959(12) 0.86255(9) 0.0172(5) Uani 1 d . .
N22 N -0.12649(13) 0.79894(12) 0.77334(9) 0.0160(5) Uani 1 d . .
N23 N -0.09330(13) 0.80472(12) 0.68840(9) 0.0162(5) Uani 1 d . .
C201 C -0.1948(2) 0.8271(2) 0.90184(11) 0.0189(6) Uani 1 d . .
C202 C -0.2330(2) 0.7754(2) 0.93144(12) 0.0268(7) Uani 1 d . .
H20A H -0.2337(2) 0.7236(2) 0.92298(12) 0.032 Uiso 1 calc R .
C203 C -0.2696(2) 0.8016(2) 0.97326(13) 0.0317(7) Uani 1 d . .
H20B H -0.2952(2) 0.7672(2) 0.99293(13) 0.038 Uiso 1 calc R .
C204 C -0.2687(2) 0.8785(2) 0.98611(13) 0.0314(7) Uani 1 d . .
H20C H -0.2925(2) 0.8956(2) 1.01485(13) 0.038 Uiso 1 calc R .
C205 C -0.2322(2) 0.9301(2) 0.95618(12) 0.0266(7) Uani 1 d . .
H20D H -0.2326(2) 0.9820(2) 0.96432(12) 0.032 Uiso 1 calc R .
C206 C -0.1951(2) 0.9045(2) 0.91416(12) 0.0216(6) Uani 1 d . .
H20E H -0.1705(2) 0.9392(2) 0.89419(12) 0.026 Uiso 1 calc R .
C207 C -0.1743(2) 0.81681(15) 0.81073(11) 0.0169(6) Uani 1 d . .
C208 C -0.2542(2) 0.8540(2) 0.79149(12) 0.0227(6) Uani 1 d . .
H20F H -0.2497(2) 0.9083(2) 0.79939(12) 0.027 Uiso 1 calc R .
H20G H -0.2926(2) 0.8327(2) 0.81186(12) 0.027 Uiso 1 calc R .
C209 C -0.2848(2) 0.8426(2) 0.73011(12) 0.0238(6) Uani 1 d . .
H20H H -0.2976(2) 0.7892(2) 0.72252(12) 0.029 Uiso 1 calc R .
H20I H -0.3329(2) 0.8725(2) 0.71832(12) 0.029 Uiso 1 calc R .
C210 C -0.2206(2) 0.8678(2) 0.69903(12) 0.0231(6) Uani 1 d . .
H21A H -0.2382(2) 0.8589(2) 0.65983(12) 0.028 Uiso 1 calc R .
H21B H -0.2103(2) 0.9221(2) 0.70469(12) 0.028 Uiso 1 calc R .
C211 C -0.1454(2) 0.82306(15) 0.71977(11) 0.0184(6) Uani 1 d . .
C212 C -0.1053(2) 0.8361(2) 0.63337(11) 0.0205(6) Uani 1 d . .
C213 C -0.0742(2) 0.9073(2) 0.62527(13) 0.0291(7) Uani 1 d . .
H21C H -0.0477(2) 0.9356(2) 0.65507(13) 0.035 Uiso 1 calc R .
C214 C -0.0832(2) 0.9361(2) 0.5718(2) 0.0391(9) Uani 1 d . .
H21D H -0.0618(2) 0.9836(2) 0.5659(2) 0.047 Uiso 1 calc R .
C215 C -0.1231(2) 0.8952(2) 0.52795(15) 0.0470(10) Uani 1 d . .
H21E H -0.1286(2) 0.9150(2) 0.49244(15) 0.056 Uiso 1 calc R .
C216 C -0.1552(2) 0.8249(2) 0.53623(14) 0.0443(10) Uani 1 d . .
H21F H -0.1832(2) 0.7976(2) 0.50639(14) 0.053 Uiso 1 calc R .
C217 C -0.1460(2) 0.7948(2) 0.58878(13) 0.0313(7) Uani 1 d . .
H21G H -0.1670(2) 0.7470(2) 0.59431(13) 0.038 Uiso 1 calc R .
N41 N 0.04068(13) 0.67715(12) 0.92078(9) 0.0179(5) Uani 1 d . .
N42 N 0.08246(13) 0.67015(12) 0.83763(9) 0.0152(5) Uani 1 d . .
N43 N 0.11701(13) 0.66725(12) 0.75287(9) 0.0158(5) Uani 1 d . .
C401 C 0.0493(2) 0.6573(2) 0.97850(11) 0.0201(6) Uani 1 d . .
C402 C 0.1055(2) 0.6955(2) 1.01794(12) 0.0249(6) Uani 1 d . .
H40A H 0.1426(2) 0.7282(2) 1.00688(12) 0.030 Uiso 1 calc R .
C403 C 0.1054(2) 0.6844(2) 1.07373(13) 0.0304(7) Uani 1 d . .
H40B H 0.1427(2) 0.7097(2) 1.10000(13) 0.036 Uiso 1 calc R .
C404 C 0.0503(2) 0.6360(2) 1.09040(13) 0.0315(7) Uani 1 d . .
H40C H 0.0495(2) 0.6299(2) 1.12775(13) 0.038 Uiso 1 calc R .
C405 C -0.0039(2) 0.5965(2) 1.05154(13) 0.0267(7) Uani 1 d . .
H40E H -0.0401(2) 0.5629(2) 1.06283(13) 0.032 Uiso 1 calc R .
C406 C -0.0042(2) 0.6068(2) 0.99580(12) 0.0224(6) Uani 1 d . .
H40D H -0.0404(2) 0.5799(2) 0.96980(12) 0.027 Uiso 1 calc R .
C407 C 0.0912(2) 0.64903(15) 0.89199(11) 0.0178(6) Uani 1 d . .
C408 C 0.1555(2) 0.5925(2) 0.91526(12) 0.0263(7) Uani 1 d . .
H40F H 0.1352(2) 0.5409(2) 0.90840(12) 0.032 Uiso 1 calc R .
H40G H 0.1702(2) 0.5995(2) 0.95486(12) 0.032 Uiso 1 calc R .
C409 C 0.2294(2) 0.6029(2) 0.88917(12) 0.0276(7) Uani 1 d . .
H40H H 0.2534(2) 0.6524(2) 0.89923(12) 0.033 Uiso 1 calc R .
H40I H 0.2686(2) 0.5638(2) 0.90274(12) 0.033 Uiso 1 calc R .
C410 C 0.2059(2) 0.5971(2) 0.82727(12) 0.0236(6) Uani 1 d . .
H41A H 0.2504(2) 0.6133(2) 0.81064(12) 0.028 Uiso 1 calc R .
H41B H 0.1943(2) 0.5442(2) 0.81711(12) 0.028 Uiso 1 calc R .
C411 C 0.1341(2) 0.64527(15) 0.80487(11) 0.0173(6) Uani 1 d . .
C412 C 0.1641(2) 0.63823(15) 0.71493(11) 0.0169(6) Uani 1 d . .
C413 C 0.1476(2) 0.5662(2) 0.69199(12) 0.0240(6) Uani 1 d . .
H41C H 0.1086(2) 0.5356(2) 0.70294(12) 0.029 Uiso 1 calc R .
C414 C 0.1897(2) 0.5400(2) 0.65251(13) 0.0303(7) Uani 1 d . .
H41D H 0.1790(2) 0.4916(2) 0.63724(13) 0.036 Uiso 1 calc R .
C415 C 0.2472(2) 0.5851(2) 0.63578(13) 0.0339(8) Uani 1 d . .
H41E H 0.2751(2) 0.5674(2) 0.60933(13) 0.041 Uiso 1 calc R .
C416 C 0.2629(2) 0.6566(2) 0.65853(14) 0.0360(9) Uani 1 d . .
H41F H 0.3015(2) 0.6872(2) 0.64710(14) 0.043 Uiso 1 calc R .
C417 C 0.2220(2) 0.6838(2) 0.69839(13) 0.0263(7) Uani 1 d . .
H41G H 0.2334(2) 0.7320(2) 0.71381(13) 0.032 Uiso 1 calc R .
N31 N -0.01831(13) 0.65130(12) 0.60628(9) 0.0171(5) Uani 1 d . .
N32 N -0.04813(13) 0.63333(12) 0.69235(9) 0.0159(5) Uani 1 d . .
N33 N -0.08709(13) 0.63060(12) 0.77601(9) 0.0160(5) Uani 1 d . .
C301 C -0.0309(2) 0.6326(2) 0.54837(11) 0.0196(6) Uani 1 d . .
C302 C -0.1070(2) 0.6278(2) 0.51591(12) 0.0255(7) Uani 1 d . .
H30A H -0.1518(2) 0.6345(2) 0.53196(12) 0.031 Uiso 1 calc R .
C303 C -0.1164(2) 0.6131(2) 0.46002(13) 0.0332(8) Uani 1 d . .
H30B H -0.1674(2) 0.6088(2) 0.43875(13) 0.040 Uiso 1 calc R .
C304 C -0.0497(2) 0.6047(2) 0.43563(14) 0.0374(8) Uani 1 d . .
H30C H -0.0560(2) 0.5949(2) 0.39802(14) 0.045 Uiso 1 calc R .
C305 C 0.0264(2) 0.6110(2) 0.46751(13) 0.0336(8) Uani 1 d . .
H30D H 0.0711(2) 0.6059(2) 0.45113(13) 0.040 Uiso 1 calc R .
C306 C 0.0360(2) 0.6250(2) 0.52369(12) 0.0249(6) Uani 1 d . .
H30E H 0.0870(2) 0.6293(2) 0.54492(12) 0.030 Uiso 1 calc R .
C307 C -0.0532(2) 0.60894(15) 0.63939(11) 0.0166(6) Uani 1 d . .
C308 C -0.0959(2) 0.5359(2) 0.62116(12) 0.0229(6) Uani 1 d . .
H30F H -0.0717(2) 0.5123(2) 0.59268(12) 0.027 Uiso 1 calc R .
H30G H -0.1513(2) 0.5469(2) 0.60552(12) 0.027 Uiso 1 calc R .
C309 C -0.0920(2) 0.4809(2) 0.66898(12) 0.0229(6) Uani 1 d . .
H30H H -0.0370(2) 0.4666(2) 0.68312(12) 0.028 Uiso 1 calc R .
H30I H -0.1221(2) 0.4349(2) 0.65682(12) 0.028 Uiso 1 calc R .
C310 C -0.1276(2) 0.5204(2) 0.71415(12) 0.0217(6) Uani 1 d . .
H31A H -0.1845(2) 0.5280(2) 0.70148(12) 0.026 Uiso 1 calc R .
H31B H -0.1204(2) 0.4882(2) 0.74671(12) 0.026 Uiso 1 calc R .
C311 C -0.0879(2) 0.59611(15) 0.72858(11) 0.0173(6) Uani 1 d . .
C312 C -0.1397(2) 0.60114(15) 0.81062(11) 0.0184(6) Uani 1 d . .
C313 C -0.1122(2) 0.5523(2) 0.85454(12) 0.0230(6) Uani 1 d . .
H31C H -0.0588(2) 0.5374(2) 0.86216(12) 0.028 Uiso 1 calc R .
C314 C -0.1651(2) 0.5260(2) 0.88700(13) 0.0282(7) Uani 1 d . .
H31D H -0.1470(2) 0.4928(2) 0.91610(13) 0.034 Uiso 1 calc R .
C315 C -0.2440(2) 0.5487(2) 0.87643(12) 0.0265(7) Uani 1 d . .
H31E H -0.2788(2) 0.5312(2) 0.89857(12) 0.032 Uiso 1 calc R .
C316 C -0.2713(2) 0.5974(2) 0.83306(13) 0.0282(7) Uani 1 d . .
H31F H -0.3246(2) 0.6126(2) 0.82589(13) 0.034 Uiso 1 calc R .
C317 C -0.2193(2) 0.6239(2) 0.80000(12) 0.0237(6) Uani 1 d . .
H31G H -0.2378(2) 0.6568(2) 0.77079(12) 0.028 Uiso 1 calc R .
N51 N -0.0544(2) 0.7874(2) 0.98406(11) 0.0364(7) Uani 1 d . .
C502 C -0.0509(2) 0.8104(2) 1.02775(14) 0.0363(8) Uani 1 d . .
C501 C -0.0439(3) 0.8417(3) 1.0835(2) 0.0671(13) Uani 1 d . .
Cu11 Cu 0.14820(3) 0.92101(4) 0.17371(2) 0.0439(2) Uani 0.9253(13) d PD 1
Cl11 Cl 0.08161(7) 0.98051(7) 0.22372(5) 0.0599(3) Uani 0.9253(13) d PD 1
Cl12 Cl 0.21183(12) 0.86461(12) 0.12070(8) 0.0521(4) Uani 0.9253(13) d PD 1
Cu1' Cu 0.1295(4) 0.8832(5) 0.1681(3) 0.0439(2) Uani 0.0747(13) d PD 2
Cl1' Cl 0.0410(8) 0.9073(9) 0.2156(6) 0.0599(3) Uani 0.0747(13) d PD 2
Cl2' Cl 0.2229(18) 0.8488(19) 0.1285(13) 0.0521(4) Uani 0.0747(13) d PD 2
Cu21 Cu 0.12150(3) 0.37605(3) 0.74452(2) 0.04624(13) Uani 1 d . .
Cl21 Cl 0.05859(6) 0.43045(7) 0.79949(4) 0.0579(3) Uani 1 d . .
Cl22 Cl 0.18680(6) 0.32115(6) 0.69095(4) 0.0534(3) Uani 1 d . .
N1S N -0.0767(4) 0.2615(4) 0.6824(3) 0.139(2) Uiso 1 d . .
N2S N -0.0550(3) 0.9233(3) 0.3862(2) 0.102(2) Uiso 1 d . .
C11S C 0.0304(4) 0.1974(4) 0.7567(3) 0.114(2) Uiso 1 d . .
C12S C -0.0310(4) 0.2318(4) 0.7180(3) 0.093(2) Uiso 1 d . .
C21S C -0.0281(4) 0.7849(3) 0.4166(3) 0.094(2) Uiso 1 d . .
C22S C -0.0433(3) 0.8611(3) 0.3978(2) 0.0726(14) Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N32 96.52(6) . . ?
Mo2 Mo1 N12 97.56(6) . . ?
N32 Mo1 N12 165.92(8) . . ?
Mo2 Mo1 N43 89.67(6) . . ?
N32 Mo1 N43 87.71(8) . . ?
N12 Mo1 N43 92.40(8) . . ?
Mo2 Mo1 N23 90.63(6) . . ?
N32 Mo1 N23 91.58(8) . . ?
N12 Mo1 N23 88.22(8) . . ?
N43 Mo1 N23 179.26(8) . . ?
Mo2 Mo1 Cu1 178.375(14) . . ?
N32 Mo1 Cu1 83.65(6) . . ?
N12 Mo1 Cu1 82.27(6) . . ?
N43 Mo1 Cu1 91.95(6) . . ?
N23 Mo1 Cu1 87.75(6) . . ?
Mo1 Mo2 N22 94.54(6) . . ?
Mo1 Mo2 N42 95.63(6) . . ?
N22 Mo2 N42 169.71(8) . . ?
Mo1 Mo2 N13 87.76(6) . . ?
N22 Mo2 N13 92.87(8) . . ?
N42 Mo2 N13 89.10(8) . . ?
Mo1 Mo2 N33 89.00(6) . . ?
N22 Mo2 N33 88.21(8) . . ?
N42 Mo2 N33 90.38(8) . . ?
N13 Mo2 N33 176.66(8) . . ?
Mo1 Mo2 Cu2 174.435(14) . . ?
N22 Mo2 Cu2 85.39(6) . . ?
N42 Mo2 Cu2 84.65(6) . . ?
N13 Mo2 Cu2 86.68(6) . . ?
N33 Mo2 Cu2 96.56(6) . . ?
N11 Cu1 N31 175.80(9) . . ?
N11 Cu1 Mo1 88.81(6) . . ?
N31 Cu1 Mo1 87.02(7) . . ?
N41 Cu2 N21 161.73(9) . . ?
N41 Cu2 N51 98.39(10) . . ?
N21 Cu2 N51 98.81(9) . . ?
N41 Cu2 Mo2 82.95(6) . . ?
N21 Cu2 Mo2 82.40(6) . . ?
N51 Cu2 Mo2 163.11(8) . . ?
C107 N11 C101 118.7(2) . . ?
C107 N11 Cu1 128.0(2) . . ?
C101 N11 Cu1 113.2(2) . . ?
C107 N12 C111 121.7(2) . . ?
C107 N12 Mo1 122.7(2) . . ?
C111 N12 Mo1 115.5(2) . . ?
C111 N13 C112 116.8(2) . . ?
C111 N13 Mo2 123.4(2) . . ?
C112 N13 Mo2 119.6(2) . . ?
C102 C101 C106 119.5(3) . . ?
C102 C101 N11 121.0(3) . . ?
C106 C101 N11 119.4(3) . . ?
C101 C102 C103 120.4(3) . . ?
C104 C103 C102 120.4(3) . . ?
C103 C104 C105 119.4(3) . . ?
C104 C105 C106 120.7(3) . . ?
C101 C106 C105 119.5(3) . . ?
N11 C107 N12 117.9(2) . . ?
N11 C107 C108 122.3(2) . . ?
N12 C107 C108 119.8(2) . . ?
C107 C108 C109 111.5(2) . . ?
C108 C109 C110 108.7(2) . . ?
C111 C110 C109 110.5(2) . . ?
N13 C111 N12 115.5(2) . . ?
N13 C111 C110 123.3(2) . . ?
N12 C111 C110 121.2(2) . . ?
C113 C112 C117 119.8(3) . . ?
C113 C112 N13 119.9(3) . . ?
C117 C112 N13 120.3(2) . . ?
C112 C113 C114 119.9(3) . . ?
C115 C114 C113 120.6(3) . . ?
C116 C115 C114 119.4(3) . . ?
C115 C116 C117 120.4(3) . . ?
C112 C117 C116 119.9(3) . . ?
C207 N21 C201 116.8(2) . . ?
C207 N21 Cu2 133.6(2) . . ?
C201 N21 Cu2 109.4(2) . . ?
C211 N22 C207 121.1(2) . . ?
C211 N22 Mo2 118.4(2) . . ?
C207 N22 Mo2 120.5(2) . . ?
C211 N23 C212 117.8(2) . . ?
C211 N23 Mo1 120.9(2) . . ?
C212 N23 Mo1 121.1(2) . . ?
C206 C201 C202 119.7(2) . . ?
C206 C201 N21 119.8(2) . . ?
C202 C201 N21 120.2(2) . . ?
C203 C202 C201 119.8(3) . . ?
C202 C203 C204 120.4(3) . . ?
C203 C204 C205 120.0(3) . . ?
C206 C205 C204 120.1(3) . . ?
C205 C206 C201 120.0(3) . . ?
N21 C207 N22 117.9(2) . . ?
N21 C207 C208 122.0(2) . . ?
N22 C207 C208 120.1(2) . . ?
C207 C208 C209 112.3(2) . . ?
C210 C209 C208 108.7(2) . . ?
C211 C210 C209 109.0(2) . . ?
N23 C211 N22 115.4(2) . . ?
N23 C211 C210 123.3(2) . . ?
N22 C211 C210 121.3(2) . . ?
C213 C212 C217 120.2(3) . . ?
C213 C212 N23 119.2(3) . . ?
C217 C212 N23 120.6(3) . . ?
C212 C213 C214 119.0(3) . . ?
C215 C214 C213 120.7(3) . . ?
C214 C215 C216 120.2(3) . . ?
C215 C216 C217 120.1(3) . . ?
C216 C217 C212 119.8(3) . . ?
C407 N41 C401 119.2(2) . . ?
C407 N41 Cu2 132.9(2) . . ?
C401 N41 Cu2 107.9(2) . . ?
C407 N42 C411 121.8(2) . . ?
C407 N42 Mo2 121.0(2) . . ?
C411 N42 Mo2 117.1(2) . . ?
C411 N43 C412 118.9(2) . . ?
C411 N43 Mo1 122.1(2) . . ?
C412 N43 Mo1 118.8(2) . . ?
C406 C401 C402 119.4(3) . . ?
C406 C401 N41 120.1(3) . . ?
C402 C401 N41 120.0(2) . . ?
C403 C402 C401 119.7(3) . . ?
C404 C403 C402 120.4(3) . . ?
C403 C404 C405 120.1(3) . . ?
C404 C405 C406 120.0(3) . . ?
C405 C406 C401 120.4(3) . . ?
N41 C407 N42 117.8(2) . . ?
N41 C407 C408 123.0(2) . . ?
N42 C407 C408 119.1(2) . . ?
C407 C408 C409 111.1(2) . . ?
C410 C409 C408 109.6(2) . . ?
C411 C410 C409 112.3(2) . . ?
N43 C411 N42 115.5(2) . . ?
N43 C411 C410 122.6(2) . . ?
N42 C411 C410 121.9(2) . . ?
C417 C412 C413 120.1(3) . . ?
C417 C412 N43 120.3(2) . . ?
C413 C412 N43 119.5(2) . . ?
C412 C413 C414 119.5(3) . . ?
C415 C414 C413 120.6(3) . . ?
C416 C415 C414 119.5(3) . . ?
C415 C416 C417 120.9(3) . . ?
C412 C417 C416 119.3(3) . . ?
C307 N31 C301 119.0(2) . . ?
C307 N31 Cu1 129.8(2) . . ?
C301 N31 Cu1 111.2(2) . . ?
C307 N32 C311 121.5(2) . . ?
C307 N32 Mo1 121.6(2) . . ?
C311 N32 Mo1 116.7(2) . . ?
C311 N33 C312 117.3(2) . . ?
C311 N33 Mo2 121.8(2) . . ?
C312 N33 Mo2 120.6(2) . . ?
C302 C301 C306 119.4(3) . . ?
C302 C301 N31 122.2(2) . . ?
C306 C301 N31 118.2(3) . . ?
C303 C302 C301 120.5(3) . . ?
C302 C303 C304 120.0(3) . . ?
C305 C304 C303 119.9(3) . . ?
C306 C305 C304 120.2(3) . . ?
C305 C306 C301 120.1(3) . . ?
N31 C307 N32 117.5(2) . . ?
N31 C307 C308 122.8(2) . . ?
N32 C307 C308 119.7(2) . . ?
C307 C308 C309 111.1(2) . . ?
C308 C309 C310 108.4(2) . . ?
C311 C310 C309 110.5(2) . . ?
N33 C311 N32 115.8(2) . . ?
N33 C311 C310 123.1(2) . . ?
N32 C311 C310 121.1(2) . . ?
C313 C312 C317 119.8(3) . . ?
C313 C312 N33 121.7(2) . . ?
C317 C312 N33 118.5(3) . . ?
C312 C313 C314 119.5(3) . . ?
C315 C314 C313 120.6(3) . . ?
C316 C315 C314 120.0(3) . . ?
C315 C316 C317 120.1(3) . . ?
C312 C317 C316 120.0(3) . . ?
C502 N51 Cu2 174.8(3) . . ?
N51 C502 C501 177.9(4) . . ?
Cl12 Cu11 Cl11 177.33(6) . . ?
Cl2' Cu1' Cl1' 172.8(10) . . ?
Cl21 Cu21 Cl22 178.67(5) . . ?
N1S C12S C11S 173.2(7) . . ?
N2S C22S C21S 175.7(6) . . ?
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 2.0778(3) . ?
Mo1 N32 2.132(2) . ?
Mo1 N12 2.133(2) . ?
Mo1 N43 2.178(2) . ?
Mo1 N23 2.181(2) . ?
Mo1 Cu1 2.6149(4) . ?
Mo2 N22 2.135(2) . ?
Mo2 N42 2.141(2) . ?
Mo2 N13 2.192(2) . ?
Mo2 N33 2.199(2) . ?
Mo2 Cu2 2.7248(4) . ?
Cu1 N11 1.904(2) . ?
Cu1 N31 1.906(2) . ?
Cu2 N41 1.978(2) . ?
Cu2 N21 1.980(2) . ?
Cu2 N51 2.139(3) . ?
N11 C107 1.315(3) . ?
N11 C101 1.447(3) . ?
N12 C107 1.371(3) . ?
N12 C111 1.383(3) . ?
N13 C111 1.308(3) . ?
N13 C112 1.441(3) . ?
C101 C102 1.385(4) . ?
C101 C106 1.391(4) . ?
C102 C103 1.386(4) . ?
C103 C104 1.379(5) . ?
C104 C105 1.385(5) . ?
C105 C106 1.392(4) . ?
C107 C108 1.507(4) . ?
C108 C109 1.524(4) . ?
C109 C110 1.526(4) . ?
C110 C111 1.493(4) . ?
C112 C113 1.379(4) . ?
C112 C117 1.386(4) . ?
C113 C114 1.386(4) . ?
C114 C115 1.379(5) . ?
C115 C116 1.378(4) . ?
C116 C117 1.387(4) . ?
N21 C207 1.308(3) . ?
N21 C201 1.445(3) . ?
N22 C211 1.367(3) . ?
N22 C207 1.376(3) . ?
N23 C211 1.321(3) . ?
N23 C212 1.443(3) . ?
C201 C206 1.388(4) . ?
C201 C202 1.396(4) . ?
C202 C203 1.380(4) . ?
C203 C204 1.381(4) . ?
C204 C205 1.385(4) . ?
C205 C206 1.385(4) . ?
C207 C208 1.502(4) . ?
C208 C209 1.520(4) . ?
C209 C210 1.514(4) . ?
C210 C211 1.506(4) . ?
C212 C213 1.382(4) . ?
C212 C217 1.389(4) . ?
C213 C214 1.394(4) . ?
C214 C215 1.366(5) . ?
C215 C216 1.377(5) . ?
C216 C217 1.381(4) . ?
N41 C407 1.309(3) . ?
N41 C401 1.446(3) . ?
N42 C407 1.372(3) . ?
N42 C411 1.372(3) . ?
N43 C411 1.319(3) . ?
N43 C412 1.434(3) . ?
C401 C406 1.393(4) . ?
C401 C402 1.400(4) . ?
C402 C403 1.390(4) . ?
C403 C404 1.384(4) . ?
C404 C405 1.385(4) . ?
C405 C406 1.386(4) . ?
C407 C408 1.507(4) . ?
C408 C409 1.527(4) . ?
C409 C410 1.508(4) . ?
C410 C411 1.501(4) . ?
C412 C417 1.388(4) . ?
C412 C413 1.389(4) . ?
C413 C414 1.390(4) . ?
C414 C415 1.380(4) . ?
C415 C416 1.376(5) . ?
C416 C417 1.391(4) . ?
N31 C307 1.324(3) . ?
N31 C301 1.442(3) . ?
N32 C307 1.362(3) . ?
N32 C311 1.381(3) . ?
N33 C311 1.314(3) . ?
N33 C312 1.443(3) . ?
C301 C302 1.393(4) . ?
C301 C306 1.393(4) . ?
C302 C303 1.382(4) . ?
C303 C304 1.389(4) . ?
C304 C305 1.389(4) . ?
C305 C306 1.387(4) . ?
C307 C308 1.496(4) . ?
C308 C309 1.514(4) . ?
C309 C310 1.529(4) . ?
C310 C311 1.498(4) . ?
C312 C313 1.390(4) . ?
C312 C317 1.390(4) . ?
C313 C314 1.390(4) . ?
C314 C315 1.379(4) . ?
C315 C316 1.379(4) . ?
C316 C317 1.390(4) . ?
N51 C502 1.142(4) . ?
C502 C501 1.464(5) . ?
Cu11 Cl12 2.095(2) . ?
Cu11 Cl11 2.1010(13) . ?
Cu1' Cl2' 2.10(2) . ?
Cu1' Cl1' 2.116(14) . ?
Cu21 Cl21 2.1061(12) . ?
Cu21 Cl22 2.1105(12) . ?
N1S C12S 1.179(8) . ?
N2S C22S 1.133(6) . ?
C11S C12S 1.412(9) . ?
C21S C22S 1.419(7) . ?
