#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323316.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_4323316
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'N. Nawar'
'Wai-Yeung Wong'
_publ_section_title
;
 W2Cl4(NR2)2(PR'3)2 Molecules. 4. A New Synthetic Route to Products with a
 Staggered Conformation. Preparations and Characterizations of
 W2Cl4(NR2)2(PR'3)2 (R = Et, Bu, Hex; R'3= Me3, Et2H) and an Intermediate
 Complex W2Cl4(NEt2)2(NHEt2)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              559
_journal_page_last               566
_journal_paper_doi               10.1021/ic9610694
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'C32 H74 Cl4 N2 P2 W2'
_chemical_formula_structural     W2Cl4(NHex2)2(PEt2H)2
_chemical_formula_sum            'C32 H74 Cl4 N2 P2 W2'
_chemical_formula_weight         1058.37
_chemical_melting_point          ?
_chemical_name_common
;
 cis-Tetrachloro-bis(dihexylamido)-bis(diethylphosphine)ditungsten(III)
;
_chemical_name_systematic
; 
 1,1,2,2-Tetrachloro-1,2-bis(dihexylamido)-(cis)-
 1,2-bis(diethylphosphine)ditungsten(III) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.33(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3937(7)
_cell_length_b                   11.473(2)
_cell_length_c                   24.977(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      9.05
_cell_volume                     4407.6(10)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'MADNES (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'ω rotation 0.25°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25528
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.301
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+9.4818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0995
_reflns_number_observed          6672
_reflns_number_total             7833
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic9610694_1.cif
_cod_data_source_block           W2Cl4(NHex2)2(PEt2H)2
_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 1715 2011-07-08 13:25:40Z 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^)+(0.0482P)^2^+9.4818P] 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^)+(0.0482P)^2^+9.4818P] 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        4408(1)
_cod_database_code               4323316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
W1 W 0.16514(2) 0.32966(2) 0.250364(10) 0.02313(9) Uani 1 d . .
W2 W 0.30823(2) 0.37022(2) 0.231548(10) 0.02704(10) Uani 1 d . .
P1 P 0.16634(12) 0.4649(2) 0.32869(7) 0.0291(4) Uani 1 d . .
H1 H 0.1751(45) 0.5652(64) 0.3185(27) 0.035 Uiso 1 d . .
P2 P 0.34506(12) 0.1617(2) 0.21288(8) 0.0354(4) Uani 1 d . .
H2 H 0.2998(50) 0.1153(64) 0.1690(30) 0.042 Uiso 1 d . .
Cl1 Cl 0.11822(11) 0.1659(2) 0.19745(7) 0.0367(4) Uani 1 d . .
Cl2 Cl 0.16480(12) 0.1988(2) 0.32688(7) 0.0392(4) Uani 1 d . .
Cl3 Cl 0.40352(12) 0.3198(2) 0.30746(8) 0.0479(5) Uani 1 d . .
Cl4 Cl 0.33539(12) 0.5691(2) 0.25605(7) 0.0419(4) Uani 1 d . .
N1 N 0.1021(3) 0.4497(5) 0.2109(2) 0.0249(11) Uani 1 d . .
N2 N 0.3028(3) 0.3906(5) 0.1551(2) 0.0314(13) Uani 1 d . .
C1 C 0.2411(5) 0.4433(7) 0.3873(3) 0.045(2) Uani 1 d . .
H1A H 0.2102(5) 0.4027(7) 0.4153(3) 0.054 Uiso 1 calc R .
H1B H 0.2893(5) 0.3933(7) 0.3769(3) 0.054 Uiso 1 calc R .
C2 C 0.2776(6) 0.5558(9) 0.4097(4) 0.067(3) Uani 1 d . .
H2A H 0.3164(6) 0.5391(9) 0.4404(4) 0.100 Uiso 1 calc R .
H2B H 0.2304(6) 0.6050(9) 0.4208(4) 0.100 Uiso 1 calc R .
H2C H 0.3095(6) 0.5956(9) 0.3825(4) 0.100 Uiso 1 calc R .
C3 C 0.0573(5) 0.4692(7) 0.3548(3) 0.042(2) Uani 1 d . .
H3A H 0.0165(5) 0.4927(7) 0.3257(3) 0.050 Uiso 1 calc R .
H3B H 0.0415(5) 0.3901(7) 0.3655(3) 0.050 Uiso 1 calc R .
C4 C 0.0449(6) 0.5497(9) 0.4019(3) 0.054(2) Uani 1 d . .
H4A H -0.0149(6) 0.5455(9) 0.4126(3) 0.081 Uiso 1 calc R .
H4B H 0.0583(6) 0.6291(9) 0.3917(3) 0.081 Uiso 1 calc R .
H4C H 0.0835(6) 0.5262(9) 0.4317(3) 0.081 Uiso 1 calc R .
C5 C 0.4567(5) 0.1525(9) 0.1900(4) 0.060(3) Uani 1 d . .
H5A H 0.4780(5) 0.2318(9) 0.1843(4) 0.072 Uiso 1 calc R .
H5B H 0.4934(5) 0.1175(9) 0.2187(4) 0.072 Uiso 1 calc R .
C6 C 0.4678(8) 0.0848(13) 0.1403(4) 0.096(4) Uani 1 d . .
H6A H 0.5286(8) 0.0851(13) 0.1316(4) 0.144 Uiso 1 calc R .
H6B H 0.4334(8) 0.1198(13) 0.1112(4) 0.144 Uiso 1 calc R .
H6C H 0.4488(8) 0.0052(13) 0.1456(4) 0.144 Uiso 1 calc R .
C7 C 0.3344(7) 0.0487(8) 0.2639(4) 0.061(3) Uani 1 d D .
H7A H 0.3541(7) 0.0816(8) 0.2985(4) 0.073 Uiso 1 calc R 1
H7B H 0.2725(7) 0.0305(8) 0.2663(4) 0.073 Uiso 1 calc R 1
C8 C 0.3813(23) -0.0615(22) 0.2563(17) 0.051(3) Uiso 0.43(3) d PD 1
H8A H 0.3705(23) -0.1138(22) 0.2858(17) 0.077 Uiso 0.43(3) calc PR 1
H8B H 0.4432(23) -0.0460(22) 0.2552(17) 0.077 Uiso 0.43(3) calc PR 1
H8C H 0.3612(23) -0.0973(22) 0.2229(17) 0.077 Uiso 0.43(3) calc PR 1
C81 C 0.3642(16) -0.0724(16) 0.2478(10) 0.051(3) Uiso 0.51(4) d PD 2
H81A H 0.3562(16) -0.1263(16) 0.2771(10) 0.077 Uiso 0.51(4) calc PR 2
H81B H 0.4251(16) -0.0699(16) 0.2395(10) 0.077 Uiso 0.51(4) calc PR 2
H81C H 0.3301(16) -0.0982(16) 0.2164(10) 0.077 Uiso 0.51(4) calc PR 2
C82 C 0.4055(72) -0.0337(127) 0.2803(67) 0.051(3) Uiso 0.06(2) d PD 3
H82A H 0.3854(72) -0.0858(127) 0.3078(67) 0.077 Uiso 0.06(2) calc PR 3
H82B H 0.4554(72) 0.0099(127) 0.2943(67) 0.077 Uiso 0.06(2) calc PR 3
H82C H 0.4220(72) -0.0790(127) 0.2495(67) 0.077 Uiso 0.06(2) calc PR 3
C9 C 0.1278(4) 0.5562(6) 0.1825(3) 0.0285(14) Uani 1 d . .
H9A H 0.1057(4) 0.5508(6) 0.1452(3) 0.034 Uiso 1 calc R .
H9B H 0.1915(4) 0.5585(6) 0.1821(3) 0.034 Uiso 1 calc R .
C10 C 0.0965(5) 0.6699(6) 0.2059(3) 0.039(2) Uani 1 d . .
H10A H 0.0349(5) 0.6808(6) 0.1955(3) 0.047 Uiso 1 calc R .
H10B H 0.1016(5) 0.6657(6) 0.2451(3) 0.047 Uiso 1 calc R .
C11 C 0.1473(6) 0.7723(7) 0.1871(3) 0.053(2) Uani 1 d . .
H11A H 0.1188(6) 0.8428(7) 0.2000(3) 0.064 Uiso 1 calc R 4
H11B H 0.2050(6) 0.7688(7) 0.2051(3) 0.064 Uiso 1 calc R 4
C12 C 0.1601(6) 0.7881(7) 0.1295(3) 0.049(2) Uani 1 d D 4
H12A H 0.1029(6) 0.7795(7) 0.1112(3) 0.059 Uiso 1 calc R 4
H12B H 0.1957(6) 0.7227(7) 0.1180(3) 0.059 Uiso 1 calc R 4
C13 C 0.1998(15) 0.8963(14) 0.1084(7) 0.044(3) Uiso 0.55(4) d PD 4
H13A H 0.1647(15) 0.9624(14) 0.1197(7) 0.052 Uiso 0.55(4) calc PR 4
H13B H 0.2576(15) 0.9049(14) 0.1259(7) 0.052 Uiso 0.55(4) calc PR 4
C14 C 0.2095(19) 0.9060(17) 0.0505(8) 0.063(4) Uiso 0.55(4) d PD 4
H14A H 0.2361(19) 0.9803(17) 0.0424(8) 0.094 Uiso 0.55(4) calc PR 4
H14B H 0.1528(19) 0.9010(17) 0.0322(8) 0.094 Uiso 0.55(4) calc PR 4
H14C H 0.2461(19) 0.8432(17) 0.0385(8) 0.094 Uiso 0.55(4) calc PR 4
C121 C 0.1601(6) 0.7881(7) 0.1295(3) 0.990 Uiso 0.00 d PD 5
C131 C 0.2233(17) 0.8861(18) 0.1189(9) 0.044(3) Uiso 0.45(4) d PD 5
H13C H 0.1991(17) 0.9585(18) 0.1329(9) 0.052 Uiso 0.45(4) calc PR 5
H13D H 0.2775(17) 0.8704(18) 0.1395(9) 0.052 Uiso 0.45(4) calc PR 5
C141 C 0.2445(22) 0.9061(21) 0.0631(10) 0.063(4) Uiso 0.45(4) d PD 5
H14D H 0.2852(22) 0.9704(21) 0.0613(10) 0.094 Uiso 0.45(4) calc PR 5
H14E H 0.1919(22) 0.9248(21) 0.0422(10) 0.094 Uiso 0.45(4) calc PR 5
H14F H 0.2706(22) 0.8363(21) 0.0488(10) 0.094 Uiso 0.45(4) calc PR 5
C15 C 0.0071(4) 0.4325(6) 0.2119(3) 0.0296(15) Uani 1 d . .
H15A H -0.0190(4) 0.5010(6) 0.2283(3) 0.036 Uiso 1 calc R .
H15B H -0.0047(4) 0.3650(6) 0.2346(3) 0.036 Uiso 1 calc R .
C16 C -0.0362(4) 0.4132(7) 0.1571(3) 0.035(2) Uani 1 d . .
H16A H -0.0076(4) 0.3482(7) 0.1395(3) 0.042 Uiso 1 calc R .
H16B H -0.0286(4) 0.4831(7) 0.1352(3) 0.042 Uiso 1 calc R .
C17 C -0.1328(5) 0.3868(7) 0.1599(3) 0.036(2) Uani 1 d . .
H17A H -0.1398(5) 0.3098(7) 0.1761(3) 0.043 Uiso 1 calc R 6
H17B H -0.1591(5) 0.4442(7) 0.1834(3) 0.043 Uiso 1 calc R 6
C18 C -0.1815(5) 0.3887(8) 0.1057(3) 0.049(2) Uani 1 d D 6
H18A H -0.1555(5) 0.4508(8) 0.0847(3) 0.058 Uiso 1 calc R 6
H18B H -0.1683(5) 0.3151(8) 0.0878(3) 0.058 Uiso 1 calc R 6
C19 C -0.2750(10) 0.4042(22) 0.1006(8) 0.039(3) Uiso 0.47(3) d PD 6
H19A H -0.2892(10) 0.4803(22) 0.1158(8) 0.047 Uiso 0.47(3) calc PR 6
H19B H -0.3023(10) 0.3446(22) 0.1225(8) 0.047 Uiso 0.47(3) calc PR 6
C20 C -0.3154(13) 0.3979(23) 0.0448(9) 0.053(3) Uiso 0.47(3) d PD 6
H20A H -0.3777(13) 0.4094(23) 0.0461(9) 0.080 Uiso 0.47(3) calc PR 6
H20B H -0.3038(13) 0.3221(23) 0.0295(9) 0.080 Uiso 0.47(3) calc PR 6
H20C H -0.2907(13) 0.4581(23) 0.0228(9) 0.080 Uiso 0.47(3) calc PR 6
C181 C -0.1815(5) 0.3887(8) 0.1057(3) 0.990 Uiso 0.00 d PD 7
C191 C -0.2794(9) 0.3680(19) 0.1122(7) 0.039(3) Uiso 0.53(3) d PD 7
H19C H -0.2874(9) 0.2946(19) 0.1314(7) 0.047 Uiso 0.53(3) calc PR 7
H19D H -0.3026(9) 0.4309(19) 0.1340(7) 0.047 Uiso 0.53(3) calc PR 7
C201 C -0.3303(11) 0.3631(19) 0.0594(8) 0.053(3) Uiso 0.53(3) d PD 7
H20D H -0.3913(11) 0.3500(19) 0.0659(8) 0.080 Uiso 0.53(3) calc PR 7
H20E H -0.3086(11) 0.2999(19) 0.0380(8) 0.080 Uiso 0.53(3) calc PR 7
H20F H -0.3238(11) 0.4363(19) 0.0405(8) 0.080 Uiso 0.53(3) calc PR 7
C21 C 0.2370(5) 0.3713(6) 0.1118(3) 0.033(2) Uani 1 d D 8
H21A H 0.2302(5) 0.4439(6) 0.0914(3) 0.040 Uiso 1 calc R 8
H21B H 0.1814(5) 0.3554(6) 0.1281(3) 0.040 Uiso 1 calc R 8
C22 C 0.2548(8) 0.2726(11) 0.0724(4) 0.041(3) Uiso 0.671(9) d PD 8
H22A H 0.3030(8) 0.2958(11) 0.0503(4) 0.050 Uiso 0.671(9) calc PR 8
H22B H 0.2732(8) 0.2033(11) 0.0928(4) 0.050 Uiso 0.671(9) calc PR 8
C23 C 0.1773(8) 0.2413(11) 0.0362(5) 0.048(3) Uiso 0.671(9) d PD 8
H23A H 0.1924(8) 0.1728(11) 0.0150(5) 0.058 Uiso 0.671(9) calc PR 8
H23B H 0.1293(8) 0.2190(11) 0.0586(5) 0.058 Uiso 0.671(9) calc PR 8
C24 C 0.1458(10) 0.3350(14) -0.0016(6) 0.071(4) Uiso 0.671(9) d PD 8
H24A H 0.1918(10) 0.3513(14) -0.0265(6) 0.085 Uiso 0.671(9) calc PR 8
H24B H 0.1369(10) 0.4062(14) 0.0192(6) 0.085 Uiso 0.671(9) calc PR 8
C25 C 0.0629(9) 0.3095(15) -0.0340(6) 0.063(3) Uiso 0.671(9) d PD 8
H25A H 0.0572(9) 0.3663(15) -0.0632(6) 0.076 Uiso 0.671(9) calc PR 8
H25B H 0.0678(9) 0.2321(15) -0.0501(6) 0.076 Uiso 0.671(9) calc PR 8
C26 C -0.0158(12) 0.3130(20) -0.0036(9) 0.103(6) Uiso 0.671(9) d PD 8
H26A H -0.0657(12) 0.2958(20) -0.0272(9) 0.155 Uiso 0.671(9) calc PR 8
H26B H -0.0223(12) 0.3900(20) 0.0118(9) 0.155 Uiso 0.671(9) calc PR 8
H26C H -0.0117(12) 0.2556(20) 0.0249(9) 0.155 Uiso 0.671(9) calc PR 8
C211 C 0.2370(5) 0.3713(6) 0.1118(3) 0.990 Uiso 0.00 d PD 9
C221 C 0.2718(13) 0.3050(24) 0.0641(8) 0.041(3) Uiso 0.329(9) d PD 9
H22C H 0.3219(13) 0.3472(24) 0.0507(8) 0.050 Uiso 0.329(9) calc PR 9
H22D H 0.2921(13) 0.2281(24) 0.0762(8) 0.050 Uiso 0.329(9) calc PR 9
C231 C 0.2056(13) 0.2898(24) 0.0193(8) 0.048(3) Uiso 0.329(9) d PD 9
H23C H 0.2018(13) 0.3641(24) -0.0001(8) 0.058 Uiso 0.329(9) calc PR 9
H23D H 0.2289(13) 0.2325(24) -0.0054(8) 0.058 Uiso 0.329(9) calc PR 9
C241 C 0.1169(15) 0.2543(28) 0.0295(11) 0.071(4) Uiso 0.329(9) d PD 9
H24C H 0.0955(15) 0.3078(28) 0.0566(11) 0.085 Uiso 0.329(9) calc PR 9
H24D H 0.1206(15) 0.1771(28) 0.0463(11) 0.085 Uiso 0.329(9) calc PR 9
C251 C 0.0483(16) 0.2471(25) -0.0140(12) 0.063(3) Uiso 0.329(9) d PD 9
H25C H 0.0756(16) 0.2241(25) -0.0471(12) 0.076 Uiso 0.329(9) calc PR 9
H25D H 0.0075(16) 0.1853(25) -0.0050(12) 0.076 Uiso 0.329(9) calc PR 9
C261 C -0.0015(27) 0.3557(33) -0.0243(18) 0.103(6) Uiso 0.329(9) d PD 9
H26D H -0.0445(27) 0.3427(33) -0.0532(18) 0.155 Uiso 0.329(9) calc PR 9
H26E H 0.0378(27) 0.4173(33) -0.0344(18) 0.155 Uiso 0.329(9) calc PR 9
H26F H -0.0305(27) 0.3783(33) 0.0078(18) 0.155 Uiso 0.329(9) calc PR 9
C27 C 0.3883(5) 0.4325(7) 0.1354(3) 0.043(2) Uani 1 d . .
H27A H 0.4079(5) 0.3785(7) 0.1080(3) 0.052 Uiso 1 calc R .
H27B H 0.4316(5) 0.4316(7) 0.1653(3) 0.052 Uiso 1 calc R .
C28 C 0.3832(5) 0.5541(8) 0.1120(3) 0.049(2) Uani 1 d . .
H28A H 0.3666(5) 0.6095(8) 0.1397(3) 0.059 Uiso 1 calc R .
H28B H 0.3386(5) 0.5565(8) 0.0829(3) 0.059 Uiso 1 calc R .
C29 C 0.4712(6) 0.5891(9) 0.0906(4) 0.060(2) Uani 1 d . .
H29A H 0.5157(6) 0.5824(9) 0.1196(4) 0.072 Uiso 1 calc R 10
H29B H 0.4863(6) 0.5345(9) 0.0623(4) 0.072 Uiso 1 calc R 10
C30 C 0.4726(6) 0.7092(9) 0.0689(3) 0.058(2) Uani 1 d D 10
H30A H 0.4622(6) 0.7657(9) 0.0973(3) 0.069 Uiso 1 calc R 10
H30B H 0.4272(6) 0.7186(9) 0.0406(3) 0.069 Uiso 1 calc R 10
C31 C 0.5656(13) 0.7299(19) 0.0455(10) 0.057(3) Uiso 0.55(4) d PD 10
H31A H 0.6104(13) 0.7222(19) 0.0743(10) 0.068 Uiso 0.55(4) calc PR 10
H31B H 0.5766(13) 0.6705(19) 0.0183(10) 0.068 Uiso 0.55(4) calc PR 10
C32 C 0.5711(20) 0.8477(20) 0.0210(10) 0.070(4) Uiso 0.55(4) d PD 10
H32A H 0.6284(20) 0.8586(20) 0.0069(10) 0.106 Uiso 0.55(4) calc PR 10
H32B H 0.5612(20) 0.9065(20) 0.0480(10) 0.106 Uiso 0.55(4) calc PR 10
H32C H 0.5274(20) 0.8549(20) -0.0079(10) 0.106 Uiso 0.55(4) calc PR 10
C301 C 0.4726(6) 0.7092(9) 0.0689(3) 0.990 Uiso 0.00 d PD 11
C311 C 0.5467(18) 0.7514(22) 0.0347(11) 0.057(3) Uiso 0.45(4) d PD 11
H31C H 0.6010(18) 0.7475(22) 0.0565(11) 0.068 Uiso 0.45(4) calc PR 11
H31D H 0.5521(18) 0.6969(22) 0.0048(11) 0.068 Uiso 0.45(4) calc PR 11
C321 C 0.5379(27) 0.8704(22) 0.0126(11) 0.070(4) Uiso 0.45(4) d PD 11
H32D H 0.5881(27) 0.8882(22) -0.0083(11) 0.106 Uiso 0.45(4) calc PR 11
H32E H 0.5345(27) 0.9259(22) 0.0417(11) 0.106 Uiso 0.45(4) calc PR 11
H32F H 0.4855(27) 0.8752(22) -0.0102(11) 0.106 Uiso 0.45(4) calc PR 11
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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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
N1 W1 W2 102.4(2) . . y
N1 W1 Cl1 98.3(2) . . y
W2 W1 Cl1 108.28(4) . . y
N1 W1 Cl2 145.6(2) . . y
W2 W1 Cl2 108.41(5) . . y
Cl1 W1 Cl2 86.50(7) . . y
N1 W1 P1 86.8(2) . . y
W2 W1 P1 93.28(4) . . y
Cl1 W1 P1 156.02(6) . . y
Cl2 W1 P1 76.58(6) . . y
N2 W2 W1 102.8(2) . . y
N2 W2 Cl4 97.9(2) . . y
W1 W2 Cl4 107.28(5) . . y
N2 W2 Cl3 143.9(2) . . y
W1 W2 Cl3 110.12(5) . . y
Cl4 W2 Cl3 86.17(7) . . y
N2 W2 P2 86.1(2) . . y
W1 W2 P2 94.02(5) . . y
Cl4 W2 P2 156.69(6) . . y
Cl3 W2 P2 77.49(7) . . y
C3 P1 C1 105.9(4) . . n
C3 P1 W1 108.6(3) . . n
C1 P1 W1 121.6(3) . . n
C7 P2 C5 106.7(4) . . n
C7 P2 W2 121.3(3) . . n
C5 P2 W2 109.6(3) . . n
C9 N1 C15 113.9(5) . . n
C9 N1 W1 134.2(4) . . n
C15 N1 W1 111.9(4) . . n
C211 N2 C27 113.2(5) . . n
C21 N2 C27 113.2(5) . . n
C211 N2 W2 135.6(4) . . n
C21 N2 W2 135.6(4) . . n
C27 N2 W2 111.1(4) . . n
C2 C1 P1 113.1(6) . . n
C4 C3 P1 116.2(6) . . n
C6 C5 P2 115.7(8) . . n
C8 C7 P2 117.4(14) . . n
C82 C7 P2 123.7(55) . . n
C81 C7 P2 115.2(11) . . n
N1 C9 C10 115.6(5) . . n
C11 C10 C9 112.1(6) . . n
C121 C11 C10 119.7(8) . . n
C12 C11 C10 119.7(8) . . n
C11 C12 C13 121.5(9) . . n
C14 C13 C12 118.2(13) . . n
C11 C121 C131 112.0(11) . . n
C141 C131 C121 116.9(15) . . n
N1 C15 C16 113.8(5) . . n
C15 C16 C17 112.5(6) . . n
C181 C17 C16 113.8(6) . . n
C18 C17 C16 113.8(6) . . n
C19 C18 C17 122.1(10) . . n
C18 C19 C20 116.5(14) . . n
C17 C181 C191 110.6(9) . . n
C201 C191 C181 112.9(11) . . n
N2 C21 C22 116.7(7) . . n
C23 C22 C21 113.8(9) . . n
C24 C23 C22 115.7(11) . . n
C23 C24 C25 116.3(12) . . n
C26 C25 C24 114.6(14) . . n
N2 C211 C221 113.4(9) . . n
C231 C221 C211 113.1(15) . . n
C241 C231 C221 121.2(19) . . n
C231 C241 C251 122.0(22) . . n
C261 C251 C241 115.4(23) . . n
N2 C27 C28 112.9(6) . . n
C27 C28 C29 110.1(7) . . n
C301 C29 C28 113.5(8) . . n
C30 C29 C28 113.5(8) . . n
C29 C30 C31 107.5(12) . . n
C32 C31 C30 110.8(13) . . n
C29 C301 C311 121.4(14) . . n
C321 C311 C301 116.3(17) . . 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
W1 N1 1.932(5) . y
W1 W2 2.3181(4) . y
W1 Cl1 2.392(2) . y
W1 Cl2 2.431(2) . y
W1 P1 2.496(2) . y
W2 N2 1.921(5) . y
W2 Cl4 2.394(2) . y
W2 Cl3 2.420(2) . y
W2 P2 2.506(2) . y
P1 C3 1.826(8) . n
P1 C1 1.841(7) . n
P2 C7 1.830(9) . n
P2 C5 1.836(8) . n
N1 C9 1.475(8) . n
N1 C15 1.478(8) . n
N2 C211 1.467(9) . n
N2 C21 1.467(9) . n
N2 C27 1.502(8) . n
C1 C2 1.507(12) . n
C3 C4 1.514(10) . n
C5 C6 1.479(15) . n
C7 C8 1.47(2) . n
C7 C82 1.49(3) . n
C7 C81 1.52(2) . n
C9 C10 1.516(9) . n
C10 C11 1.497(10) . n
C11 C121 1.471(11) . n
C11 C12 1.471(11) . n
C12 C13 1.49(2) . n
C13 C14 1.47(2) . n
C121 C131 1.52(2) . n
C131 C141 1.46(2) . n
C15 C16 1.515(9) . n
C16 C17 1.522(10) . n
C17 C181 1.521(10) . n
C17 C18 1.521(10) . n
C18 C19 1.45(2) . n
C19 C20 1.50(2) . n
C181 C191 1.54(2) . n
C191 C201 1.51(2) . n
C21 C22 1.532(12) . n
C22 C23 1.512(15) . n
C23 C24 1.50(2) . n
C24 C25 1.51(2) . n
C25 C26 1.46(2) . n
C211 C221 1.53(2) . n
C221 C231 1.49(2) . n
C231 C241 1.46(2) . n
C241 C251 1.49(3) . n
C251 C261 1.48(3) . n
C27 C28 1.514(11) . n
C28 C29 1.531(10) . n
C29 C301 1.481(13) . n
C29 C30 1.481(13) . n
C30 C31 1.59(2) . n
C31 C32 1.49(2) . n
C301 C311 1.53(2) . n
C311 C321 1.48(2) . n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 W1 W2 P2 138.02(6) . . . . y
P1 W1 W2 N2 -135.0(2) . . . . y
P1 W1 W2 Cl3 59.89(7) . . . . y
P1 W1 W2 Cl4 -32.38(6) . . . . y
N1 W1 W2 P2 -134.5(2) . . . . y
N1 W1 W2 N2 -47.6(2) . . . . y
N1 W1 W2 Cl3 147.3(2) . . . . y
N1 W1 W2 Cl4 55.1(2) . . . . y
Cl1 W1 W2 P2 -31.34(7) . . . . y
Cl1 W1 W2 N2 55.6(2) . . . . y
Cl1 W1 W2 Cl3 -109.47(8) . . . . y
Cl1 W1 W2 Cl4 158.26(7) . . . . y
Cl2 W1 W2 P2 61.08(7) . . . . y
Cl2 W1 W2 N2 148.0(2) . . . . y
Cl2 W1 W2 Cl3 -17.06(8) . . . . y
Cl2 W1 W2 Cl4 -109.32(7) . . . . y
