# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_kh_sd23_2_2
_database_code_depnum_ccdc_archive 'CCDC 1541346'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
# Added during the CSD deposition process: Thursday 30 March 2017 05:05 PM
# end Validation Reply Form


_vrf_PLAT413_kh_sd23_2_2         
;
PROBLEM: Short Inter XH3 .. XHn     H9B    ..  H40C    ..       1.95 Ang.
RESPONSE: H40C is part of a highly disordered CH2Cl2 molecule and its position was calculated. This position does not necessarily reflect its real position.
;
_audit_creation_method           SHELXL-2014

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
anti-{μ-(diisopropylphosphanyl)(diphenylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[dichlorido-κ2-P,P?-platinum(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 B Cl2 I N6 O P2 Pt W, 2(C H2 Cl2)'
_chemical_formula_sum            'C41 H56 B Cl6 I N6 O P2 Pt W'
_chemical_formula_weight         1440.20

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'
B B 0.0013 0.0007 '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'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8095(4)
_cell_length_b                   19.9745(5)
_cell_length_c                   18.6144(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9710(10)
_cell_angle_gamma                90
_cell_volume                     5106.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      32.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.006
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97722
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18470
_reflns_number_gt                15752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2016 '
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+6.1399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18470
_refine_ls_number_parameters     599
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C40A C 0.6434(7) 0.3977(4) 0.3924(5) 0.033 Uani 0.61(2) 1 d . . P A 1
H40A H 0.6595 0.3861 0.3434 0.040 Uiso 0.61(2) 1 calc R U P A 1
H40B H 0.5752 0.4137 0.3879 0.040 Uiso 0.61(2) 1 calc R U P A 1
Cl3A Cl 0.7178(9) 0.4620(4) 0.4251(4) 0.0346(8) Uani 0.61(2) 1 d . . P A 1
Cl4A Cl 0.6510(8) 0.32643(19) 0.4443(5) 0.0454(17) Uani 0.61(2) 1 d . . P A 1
C40B C 0.6291(17) 0.3971(11) 0.3799(11) 0.033 Uani 0.209(19) 1 d . . P B 2
H40C H 0.6510 0.3874 0.3320 0.040 Uiso 0.209(19) 1 calc R U P B 2
H40D H 0.5578 0.4043 0.3751 0.040 Uiso 0.209(19) 1 calc R U P B 2
Cl3B Cl 0.6993(11) 0.4695(15) 0.4280(10) 0.0346(8) Uani 0.209(19) 1 d . . P B 2
Cl4B Cl 0.674(2) 0.3244(7) 0.4565(10) 0.0454(17) Uani 0.209(19) 1 d . . P B 2
C40C C 0.636(2) 0.3892(14) 0.4055(13) 0.033 Uani 0.154(12) 1 d . . P C 3
H40E H 0.5718 0.4121 0.3981 0.040 Uiso 0.154(12) 1 calc R U P C 3
H40F H 0.6503 0.3739 0.3573 0.040 Uiso 0.154(12) 1 calc R U P C 3
Cl3C Cl 0.718(3) 0.4495(10) 0.4306(11) 0.0346(8) Uani 0.154(12) 1 d . . P C 3
Cl4C Cl 0.6185(17) 0.3250(5) 0.4489(11) 0.0454(17) Uani 0.154(12) 1 d . . P C 3
C41A C 0.5053(6) 0.3608(4) 0.0729(5) 0.0430(19) Uani 0.714(10) 1 d D . P D 1
H41A H 0.5586 0.3939 0.0726 0.052 Uiso 0.714(10) 1 calc R U P D 1
H41B H 0.4929 0.3532 0.1237 0.052 Uiso 0.714(10) 1 calc R U P D 1
Cl5A Cl 0.3989(2) 0.39308(19) 0.02383(18) 0.0532(7) Uani 0.714(10) 1 d D . P D
1
Cl6A Cl 0.5407(3) 0.28537(10) 0.03527(16) 0.0567(8) Uani 0.714(10) 1 d D . P D
1
C41B C 0.519(3) 0.375(4) 0.072(5) 0.0430(19) Uani 0.065(4) 1 d D . P E 2
H41C H 0.5513 0.4177 0.0614 0.052 Uiso 0.065(4) 1 calc R U P E 2
H41D H 0.5134 0.3729 0.1245 0.052 Uiso 0.065(4) 1 calc R U P E 2
Cl5B Cl 0.4033(19) 0.3699(13) 0.0228(16) 0.0532(7) Uani 0.065(4) 1 d D . P E 2
Cl6B Cl 0.5869(19) 0.3070(11) 0.0453(10) 0.0567(8) Uani 0.065(4) 1 d D . P E 2
C41C C 0.521(3) 0.3521(11) 0.060(3) 0.0430(19) Uani 0.091(3) 1 d D . P F 3
H41E H 0.5785 0.3595 0.0335 0.052 Uiso 0.091(3) 1 calc R U P F 3
H41F H 0.5335 0.3745 0.1078 0.052 Uiso 0.091(3) 1 calc R U P F 3
Cl5C Cl 0.4172(19) 0.3875(14) 0.0116(12) 0.0532(7) Uani 0.091(3) 1 d D . P F 3
Cl6C Cl 0.5049(10) 0.2665(6) 0.0728(7) 0.0567(8) Uani 0.091(3) 1 d D . P F 3
C41D C 0.53711(16) 0.3684(16) 0.0726(17) 0.0430(19) Uani 0.0314(17) 1 d D . P G
4
H41G H 0.5342 0.4166 0.0605 0.052 Uiso 0.0314(17) 1 calc R U P G 4
H41H H 0.5332 0.3636 0.1252 0.052 Uiso 0.0314(17) 1 calc R U P G 4
Cl6D Cl 0.6468(3) 0.3339(4) 0.0496(5) 0.0567(8) Uani 0.0314(17) 1 d D . P G 4
Cl5D Cl 0.4396(4) 0.3260(4) 0.0244(4) 0.0532(7) Uani 0.0314(17) 1 d D . P G 4
C41E C 0.487(7) 0.362(3) 0.065(3) 0.0430(19) Uani 0.084(8) 1 d D . P H 5
H41I H 0.5489 0.3860 0.0788 0.052 Uiso 0.084(8) 1 calc R U P H 5
H41J H 0.4556 0.3517 0.1087 0.052 Uiso 0.084(8) 1 calc R U P H 5
Cl5E Cl 0.4094(15) 0.4118(12) 0.0052(12) 0.0532(7) Uani 0.084(8) 1 d D . P H 5
Cl6E Cl 0.508(2) 0.2893(9) 0.0168(13) 0.0567(8) Uani 0.084(8) 1 d D . P H 5
Pt1 Pt 0.41961(2) 0.44114(2) 0.24909(2) 0.01341(2) Uani 1 1 d . . . I 3
W1 W 0.09858(2) 0.56721(2) 0.23510(2) 0.01154(2) Uani 1 1 d . . . I 3
I1 I 0.05698(2) 0.58721(2) 0.37639(2) 0.02243(4) Uani 1 1 d . . . I 3
Cl1 Cl 0.57381(4) 0.47078(3) 0.21617(4) 0.02438(12) Uani 1 1 d . . . I 3
Cl2 Cl 0.47179(4) 0.32750(3) 0.26004(4) 0.02363(12) Uani 1 1 d . . . I 3
P1 P 0.37632(4) 0.54917(3) 0.24809(3) 0.01265(10) Uani 1 1 d . . . I 3
P2 P 0.26988(4) 0.41593(3) 0.27489(3) 0.01220(10) Uani 1 1 d . . . I 3
O1 O -0.01121(13) 0.43065(9) 0.23640(11) 0.0236(4) Uani 1 1 d . . . I 3
N1 N 0.13383(14) 0.67690(10) 0.23346(11) 0.0176(4) Uani 1 1 d . . . I 3
N2 N 0.09947(15) 0.71445(10) 0.17451(12) 0.0181(4) Uani 1 1 d . . . I 3
N3 N -0.04978(14) 0.60750(9) 0.19989(10) 0.0135(3) Uani 1 1 d . . . I 3
N4 N -0.05805(14) 0.65507(9) 0.14579(10) 0.0140(3) Uani 1 1 d . . . I 3
N5 N 0.09853(14) 0.56695(9) 0.11808(10) 0.0133(3) Uani 1 1 d . . . I 3
N6 N 0.08230(14) 0.62502(10) 0.07926(11) 0.0161(4) Uani 1 1 d . . . I 3
B1 B 0.03166(19) 0.68341(13) 0.11386(15) 0.0167(5) Uani 1 1 d . . . I 3
H1 H 0.0112 0.7180 0.0765 0.020 Uiso 1 1 calc R U . I 3
C1 C 0.24531(16) 0.55027(11) 0.24901(12) 0.0128(4) Uani 1 1 d . . . I 3
C2 C 0.19930(15) 0.49225(11) 0.25542(11) 0.0119(4) Uani 1 1 d . . . I 3
C3 C 0.02894(16) 0.48085(12) 0.23551(13) 0.0161(4) Uani 1 1 d . . . I 3
C4 C 0.2359(2) 0.70171(14) 0.35112(16) 0.0309(6) Uani 1 1 d . . . I 3
H4A H 0.3008 0.7221 0.3567 0.046 Uiso 1 1 calc R U . I 3
H4B H 0.2420 0.6529 0.3549 0.046 Uiso 1 1 calc R U . I 3
H4C H 0.1981 0.7183 0.3892 0.046 Uiso 1 1 calc R U . I 3
C5 C 0.18535(18) 0.71966(12) 0.27932(15) 0.0212(5) Uani 1 1 d . . . I 3
C6 C 0.18407(19) 0.78376(13) 0.24935(16) 0.0256(6) Uani 1 1 d . . . I 3
C7 C 0.12869(19) 0.77901(12) 0.18372(16) 0.0237(5) Uani 1 1 d . . . I 3
C8 C 0.1009(2) 0.83197(13) 0.12830(18) 0.0337(7) Uani 1 1 d . . . I 3
H8A H 0.1291 0.8749 0.1451 0.051 Uiso 1 1 calc R U . I 3
H8B H 0.1255 0.8197 0.0826 0.051 Uiso 1 1 calc R U . I 3
H8C H 0.0298 0.8359 0.1210 0.051 Uiso 1 1 calc R U . I 3
C9 C 0.2362(2) 0.84395(14) 0.28259(19) 0.0356(7) Uani 1 1 d . . . I 3
H9A H 0.2696 0.8319 0.3298 0.053 Uiso 1 1 calc R U . I 3
H9B H 0.2840 0.8596 0.2510 0.053 Uiso 1 1 calc R U . I 3
H9C H 0.1890 0.8796 0.2886 0.053 Uiso 1 1 calc R U . I 3
C10 C -0.16985(18) 0.54720(13) 0.27165(14) 0.0219(5) Uani 1 1 d . . . I 3
H10A H -0.2405 0.5487 0.2734 0.033 Uiso 1 1 calc R U . I 3
H10B H -0.1506 0.5020 0.2584 0.033 Uiso 1 1 calc R U . I 3
H10C H -0.1369 0.5588 0.3192 0.033 Uiso 1 1 calc R U . I 3
C11 C -0.14167(17) 0.59612(11) 0.21674(13) 0.0155(4) Uani 1 1 d . . . I 3
C12 C -0.20742(17) 0.63641(12) 0.17451(13) 0.0167(4) Uani 1 1 d . . . I 3
C13 C -0.15195(17) 0.67233(11) 0.13022(12) 0.0153(4) Uani 1 1 d . . . I 3
C14 C -0.1853(2) 0.72236(13) 0.07342(14) 0.0237(5) Uani 1 1 d . . . I 3
H14A H -0.2562 0.7274 0.0710 0.036 Uiso 1 1 calc R U . I 3
H14B H -0.1542 0.7656 0.0854 0.036 Uiso 1 1 calc R U . I 3
H14C H -0.1675 0.7070 0.0265 0.036 Uiso 1 1 calc R U . I 3
C15 C -0.31473(19) 0.64199(15) 0.17882(17) 0.0289(6) Uani 1 1 d . . . I 3
H15A H -0.3342 0.6104 0.2149 0.043 Uiso 1 1 calc R U . I 3
H15B H -0.3306 0.6877 0.1927 0.043 Uiso 1 1 calc R U . I 3
H15C H -0.3496 0.6315 0.1316 0.043 Uiso 1 1 calc R U . I 3
C16 C 0.14468(19) 0.44898(11) 0.08920(13) 0.0200(5) Uani 1 1 d . . . I 3
H16A H 0.1566 0.4242 0.0455 0.030 Uiso 1 1 calc R U . I 3
H16B H 0.2034 0.4481 0.1236 0.030 Uiso 1 1 calc R U . I 3
H16C H 0.0907 0.4281 0.1112 0.030 Uiso 1 1 calc R U . I 3
C17 C 0.11929(16) 0.51954(11) 0.06990(12) 0.0148(4) Uani 1 1 d . . . I 3
C18 C 0.11832(17) 0.54751(12) 0.00119(13) 0.0170(4) Uani 1 1 d . . . I 3
C19 C 0.09280(17) 0.61396(12) 0.00903(13) 0.0181(4) Uani 1 1 d . . . I 3
C20 C 0.0770(2) 0.66746(14) -0.04692(15) 0.0304(6) Uani 1 1 d . . . I 3
H20A H 0.0883 0.6491 -0.0942 0.046 Uiso 1 1 calc R U . I 3
H20B H 0.0099 0.6839 -0.0487 0.046 Uiso 1 1 calc R U . I 3
H20C H 0.1223 0.7044 -0.0346 0.046 Uiso 1 1 calc R U . I 3
C21 C 0.1419(2) 0.51206(13) -0.06601(13) 0.0238(5) Uani 1 1 d . . . I 3
H21A H 0.0992 0.4731 -0.0747 0.036 Uiso 1 1 calc R U . I 3
H21B H 0.2099 0.4973 -0.0599 0.036 Uiso 1 1 calc R U . I 3
H21C H 0.1320 0.5427 -0.1072 0.036 Uiso 1 1 calc R U . I 3
C22 C 0.25867(18) 0.40109(11) 0.36965(12) 0.0172(4) Uani 1 1 d . . . I 3
C23 C 0.1762(2) 0.42015(12) 0.40148(13) 0.0217(5) Uani 1 1 d . . . I 3
H23 H 0.1229 0.4404 0.3731 0.026 Uiso 1 1 calc R U . I 3
C24 C 0.1718(2) 0.40946(13) 0.47514(15) 0.0279(6) Uani 1 1 d . . . I 3
H24 H 0.1160 0.4230 0.4973 0.034 Uiso 1 1 calc R U . I 3
C25 C 0.2494(2) 0.37905(13) 0.51584(14) 0.0298(6) Uani 1 1 d . . . I 3
H25 H 0.2468 0.3723 0.5661 0.036 Uiso 1 1 calc R U . I 3
C26 C 0.3302(2) 0.35856(14) 0.48399(14) 0.0289(6) Uani 1 1 d . . . I 3
H26 H 0.3821 0.3367 0.5122 0.035 Uiso 1 1 calc R U . I 3
C27 C 0.3359(2) 0.36970(13) 0.41092(14) 0.0223(5) Uani 1 1 d . . . I 3
H27 H 0.3920 0.3561 0.3892 0.027 Uiso 1 1 calc R U . I 3
C28 C 0.21317(16) 0.34465(11) 0.22718(12) 0.0139(4) Uani 1 1 d . . . I 3
C29 C 0.25474(17) 0.32034(11) 0.16683(13) 0.0170(4) Uani 1 1 d . . . I 3
H29 H 0.3111 0.3413 0.1519 0.020 Uiso 1 1 calc R U . I 3
C30 C 0.21402(19) 0.26596(12) 0.12894(13) 0.0207(5) Uani 1 1 d . . . I 3
H30 H 0.2428 0.2493 0.0883 0.025 Uiso 1 1 calc R U . I 3
C31 C 0.13101(19) 0.23562(12) 0.15022(14) 0.0222(5) Uani 1 1 d . . . I 3
H31 H 0.1027 0.1986 0.1238 0.027 Uiso 1 1 calc R U . I 3
C32 C 0.08971(19) 0.25929(12) 0.20963(14) 0.0204(5) Uani 1 1 d . . . I 3
H32 H 0.0330 0.2384 0.2240 0.025 Uiso 1 1 calc R U . I 3
C33 C 0.13048(17) 0.31352(11) 0.24865(13) 0.0168(4) Uani 1 1 d . . . I 3
H33 H 0.1021 0.3293 0.2898 0.020 Uiso 1 1 calc R U . I 3
C34 C 0.42570(18) 0.59381(13) 0.32998(14) 0.0206(5) Uani 1 1 d . . . I 3
H34 H 0.3922 0.6382 0.3299 0.025 Uiso 1 1 calc R U . I 3
C35 C 0.5350(2) 0.60748(18) 0.33131(17) 0.0368(7) Uani 1 1 d . . . I 3
H35A H 0.5475 0.6315 0.2873 0.055 Uiso 1 1 calc R U . I 3
H35B H 0.5568 0.6348 0.3736 0.055 Uiso 1 1 calc R U . I 3
H35C H 0.5705 0.5649 0.3339 0.055 Uiso 1 1 calc R U . I 3
C36 C 0.4023(2) 0.55651(15) 0.39747(15) 0.0309(6) Uani 1 1 d . . . I 3
H36A H 0.3320 0.5486 0.3949 0.046 Uiso 1 1 calc R U . I 3
H36B H 0.4367 0.5135 0.4006 0.046 Uiso 1 1 calc R U . I 3
H36C H 0.4231 0.5834 0.4403 0.046 Uiso 1 1 calc R U . I 3
C37 C 0.40724(17) 0.59930(12) 0.17111(13) 0.0175(4) Uani 1 1 d . . . I 3
H37 H 0.4798 0.5986 0.1720 0.021 Uiso 1 1 calc R U . I 3
C38 C 0.3659(2) 0.56743(16) 0.10050(15) 0.0337(7) Uani 1 1 d . . . I 3
H38A H 0.3869 0.5206 0.0994 0.051 Uiso 1 1 calc R U . I 3
H38B H 0.2947 0.5694 0.0965 0.051 Uiso 1 1 calc R U . I 3
H38C H 0.3895 0.5917 0.0600 0.051 Uiso 1 1 calc R U . I 3
C39 C 0.3766(3) 0.67257(14) 0.17571(19) 0.0379(8) Uani 1 1 d . . . I 3
H39A H 0.4045 0.6915 0.2219 0.057 Uiso 1 1 calc R U . I 3
H39B H 0.4003 0.6978 0.1359 0.057 Uiso 1 1 calc R U . I 3
H39C H 0.3054 0.6754 0.1724 0.057 Uiso 1 1 calc R U . I 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C40A Cl3A 1.716(11) . ?
C40A Cl4A 1.717(12) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B Cl3B 1.91(3) . ?
C40B Cl4B 2.08(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40C Cl4C 1.55(3) . ?
C40C Cl3C 1.69(3) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41A Cl6A 1.753(5) . ?
C41A Cl5A 1.769(6) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41B Cl6B 1.749(17) . ?
C41B Cl5B 1.762(17) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41C Cl6C 1.744(17) . ?
C41C Cl5C 1.763(17) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C41D Cl6D 1.756(11) . ?
C41D Cl5D 1.756(11) . ?
C41D H41G 0.9900 . ?
C41D H41H 0.9900 . ?
C41E Cl6E 1.747(17) . ?
C41E Cl5E 1.760(18) . ?
C41E H41I 0.9900 . ?
C41E H41J 0.9900 . ?
Pt1 P2 2.2285(6) . ?
Pt1 P1 2.2387(6) . ?
Pt1 Cl1 2.3521(6) . ?
Pt1 Cl2 2.3838(6) . ?
W1 C3 1.975(2) . ?
W1 C1 2.044(2) . ?
W1 C2 2.052(2) . ?
W1 N5 2.1783(19) . ?
W1 N3 2.2350(19) . ?
W1 N1 2.2452(19) . ?
W1 I1 2.77862(19) . ?
P1 C1 1.811(2) . ?
P1 C37 1.834(2) . ?
P1 C34 1.835(2) . ?
P2 C22 1.811(2) . ?
P2 C28 1.812(2) . ?
P2 C2 1.825(2) . ?
O1 C3 1.147(3) . ?
N1 C5 1.356(3) . ?
N1 N2 1.372(3) . ?
N2 C7 1.357(3) . ?
N2 B1 1.522(3) . ?
N3 C11 1.358(3) . ?
N3 N4 1.381(3) . ?
N4 C13 1.344(3) . ?
N4 B1 1.537(3) . ?
N5 C17 1.355(3) . ?
N5 N6 1.373(3) . ?
N6 C19 1.348(3) . ?
N6 B1 1.536(3) . ?
B1 H1 1.0000 . ?
C1 C2 1.333(3) . ?
C4 C5 1.486(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.396(4) . ?
C6 C7 1.375(4) . ?
C6 C9 1.501(4) . ?
C7 C8 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.495(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(3) . ?
C12 C13 1.383(3) . ?
C12 C15 1.496(3) . ?
C13 C14 1.493(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.487(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 C21 1.502(3) . ?
C19 C20 1.492(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.391(4) . ?
C22 C27 1.397(3) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.395(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.524(4) . ?
C34 C35 1.531(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.517(4) . ?
C37 C39 1.528(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
Cl3A C40A Cl4A 114.9(7) . . ?
Cl3A C40A H40A 108.5 . . ?
Cl4A C40A H40A 108.5 . . ?
Cl3A C40A H40B 108.5 . . ?
Cl4A C40A H40B 108.5 . . ?
H40A C40A H40B 107.5 . . ?
Cl3B C40B Cl4B 96.2(13) . . ?
Cl3B C40B H40C 112.5 . . ?
Cl4B C40B H40C 112.5 . . ?
Cl3B C40B H40D 112.5 . . ?
Cl4B C40B H40D 112.5 . . ?
H40C C40B H40D 110.0 . . ?
Cl4C C40C Cl3C 125.6(19) . . ?
Cl4C C40C H40E 105.9 . . ?
Cl3C C40C H40E 105.9 . . ?
Cl4C C40C H40F 105.9 . . ?
Cl3C C40C H40F 105.9 . . ?
H40E C40C H40F 106.2 . . ?
Cl6A C41A Cl5A 111.0(3) . . ?
Cl6A C41A H41A 109.4 . . ?
Cl5A C41A H41A 109.4 . . ?
Cl6A C41A H41B 109.4 . . ?
Cl5A C41A H41B 109.4 . . ?
H41A C41A H41B 108.0 . . ?
Cl6B C41B Cl5B 106.9(16) . . ?
Cl6B C41B H41C 110.3 . . ?
Cl5B C41B H41C 110.3 . . ?
Cl6B C41B H41D 110.3 . . ?
Cl5B C41B H41D 110.3 . . ?
H41C C41B H41D 108.6 . . ?
Cl6C C41C Cl5C 110.7(17) . . ?
Cl6C C41C H41E 109.5 . . ?
Cl5C C41C H41E 109.5 . . ?
Cl6C C41C H41F 109.5 . . ?
Cl5C C41C H41F 109.5 . . ?
H41E C41C H41F 108.1 . . ?
Cl6D C41D Cl5D 108.8(11) . . ?
Cl6D C41D H41G 109.9 . . ?
Cl5D C41D H41G 109.9 . . ?
Cl6D C41D H41H 109.9 . . ?
Cl5D C41D H41H 109.9 . . ?
H41G C41D H41H 108.3 . . ?
Cl6E C41E Cl5E 105.7(15) . . ?
Cl6E C41E H41I 110.6 . . ?
Cl5E C41E H41I 110.6 . . ?
Cl6E C41E H41J 110.6 . . ?
Cl5E C41E H41J 110.6 . . ?
H41I C41E H41J 108.7 . . ?
P2 Pt1 P1 88.09(2) . . ?
P2 Pt1 Cl1 176.87(2) . . ?
P1 Pt1 Cl1 90.19(2) . . ?
P2 Pt1 Cl2 92.61(2) . . ?
P1 Pt1 Cl2 175.28(2) . . ?
Cl1 Pt1 Cl2 89.32(2) . . ?
C3 W1 C1 109.36(9) . . ?
C3 W1 C2 71.51(9) . . ?
C1 W1 C2 37.98(8) . . ?
C3 W1 N5 93.00(8) . . ?
C1 W1 N5 91.34(8) . . ?
C2 W1 N5 96.44(8) . . ?
C3 W1 N3 83.33(8) . . ?
C1 W1 N3 164.39(8) . . ?
C2 W1 N3 154.15(8) . . ?
N5 W1 N3 78.62(7) . . ?
C3 W1 N1 163.44(8) . . ?
C1 W1 N1 87.12(8) . . ?
C2 W1 N1 124.81(8) . . ?
N5 W1 N1 88.06(7) . . ?
N3 W1 N1 80.68(7) . . ?
C3 W1 I1 88.47(7) . . ?
C1 W1 I1 101.76(6) . . ?
C2 W1 I1 97.66(6) . . ?
N5 W1 I1 165.54(5) . . ?
N3 W1 I1 87.27(5) . . ?
N1 W1 I1 86.51(5) . . ?
C1 P1 C37 108.34(11) . . ?
C1 P1 C34 105.75(11) . . ?
C37 P1 C34 106.68(12) . . ?
C1 P1 Pt1 106.12(7) . . ?
C37 P1 Pt1 116.68(8) . . ?
C34 P1 Pt1 112.68(9) . . ?
C22 P2 C28 105.81(10) . . ?
C22 P2 C2 103.43(10) . . ?
C28 P2 C2 111.36(10) . . ?
C22 P2 Pt1 114.97(8) . . ?
C28 P2 Pt1 115.79(8) . . ?
C2 P2 Pt1 104.88(7) . . ?
C5 N1 N2 105.92(19) . . ?
C5 N1 W1 134.95(17) . . ?
N2 N1 W1 119.13(14) . . ?
C7 N2 N1 110.2(2) . . ?
C7 N2 B1 129.3(2) . . ?
N1 N2 B1 120.36(18) . . ?
C11 N3 N4 105.99(18) . . ?
C11 N3 W1 136.24(15) . . ?
N4 N3 W1 117.74(13) . . ?
C13 N4 N3 109.78(18) . . ?
C13 N4 B1 128.37(19) . . ?
N3 N4 B1 121.79(18) . . ?
C17 N5 N6 106.04(18) . . ?
C17 N5 W1 133.26(15) . . ?
N6 N5 W1 120.50(14) . . ?
C19 N6 N5 110.11(19) . . ?
C19 N6 B1 129.1(2) . . ?
N5 N6 B1 118.53(18) . . ?
N2 B1 N6 110.4(2) . . ?
N2 B1 N4 108.77(19) . . ?
N6 B1 N4 107.64(19) . . ?
N2 B1 H1 110.0 . . ?
N6 B1 H1 110.0 . . ?
N4 B1 H1 110.0 . . ?
C2 C1 P1 118.44(16) . . ?
C2 C1 W1 71.33(13) . . ?
P1 C1 W1 168.19(13) . . ?
C1 C2 P2 119.62(17) . . ?
C1 C2 W1 70.69(13) . . ?
P2 C2 W1 169.67(13) . . ?
O1 C3 W1 179.4(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.0(2) . . ?
N1 C5 C4 125.5(2) . . ?
C6 C5 C4 124.5(2) . . ?
C7 C6 C5 105.9(2) . . ?
C7 C6 C9 128.3(3) . . ?
C5 C6 C9 125.7(3) . . ?
N2 C7 C6 108.0(2) . . ?
N2 C7 C8 122.1(3) . . ?
C6 C7 C8 129.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.0(2) . . ?
N3 C11 C10 125.7(2) . . ?
C12 C11 C10 124.2(2) . . ?
C13 C12 C11 105.5(2) . . ?
C13 C12 C15 127.3(2) . . ?
C11 C12 C15 127.1(2) . . ?
N4 C13 C12 108.7(2) . . ?
N4 C13 C14 123.0(2) . . ?
C12 C13 C14 128.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 110.2(2) . . ?
N5 C17 C16 124.3(2) . . ?
C18 C17 C16 125.5(2) . . ?
C19 C18 C17 105.4(2) . . ?
C19 C18 C21 128.2(2) . . ?
C17 C18 C21 126.3(2) . . ?
N6 C19 C18 108.3(2) . . ?
N6 C19 C20 122.4(2) . . ?
C18 C19 C20 129.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.1(2) . . ?
C23 C22 P2 121.79(19) . . ?
C27 C22 P2 118.1(2) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C33 C28 C29 119.4(2) . . ?
C33 C28 P2 122.33(18) . . ?
C29 C28 P2 118.24(17) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C36 C34 C35 111.5(2) . . ?
C36 C34 P1 110.78(18) . . ?
C35 C34 P1 112.36(18) . . ?
C36 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
P1 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.7(2) . . ?
C38 C37 P1 110.51(17) . . ?
C39 C37 P1 113.00(18) . . ?
C38 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
P1 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
C5_c N1_c N2_c C7_c -0.2(3) . . . . ?
W1 N1 N2 C7 -179.79(15) . . . . ?
C5 N1 N2 B1 -175.5(2) . . . . ?
W1 N1 N2 B1 4.9(3) . . . . ?
C11 N3 N4 C13 0.1(2) . . . . ?
W1 N3 N4 C13 178.42(14) . . . . ?
C11 N3 N4 B1 177.6(2) . . . . ?
W1 N3 N4 B1 -4.1(3) . . . . ?
C17 N5 N6 C19 -0.1(2) . . . . ?
W1 N5 N6 C19 175.42(15) . . . . ?
C17 N5 N6 B1 164.4(2) . . . . ?
W1 N5 N6 B1 -20.1(3) . . . . ?
C7 N2 B1 N6 124.6(3) . . . . ?
N1 N2 B1 N6 -61.1(3) . . . . ?
C7 N2 B1 N4 -117.5(3) . . . . ?
N1 N2 B1 N4 56.8(3) . . . . ?
C19 N6 B1 N2 -127.8(2) . . . . ?
N5 N6 B1 N2 71.1(3) . . . . ?
C19 N6 B1 N4 113.6(3) . . . . ?
N5 N6 B1 N4 -47.5(3) . . . . ?
C13 N4 B1 N2 119.1(2) . . . . ?
N3 N4 B1 N2 -57.9(3) . . . . ?
C13 N4 B1 N6 -121.2(2) . . . . ?
N3 N4 B1 N6 61.8(3) . . . . ?
C37 P1 C1 C2 130.90(18) . . . . ?
C34 P1 C1 C2 -115.04(19) . . . . ?
Pt1 P1 C1 C2 4.9(2) . . . . ?
C37 P1 C1 W1 -13.3(7) . . . . ?
C34 P1 C1 W1 100.8(6) . . . . ?
Pt1 P1 C1 W1 -139.3(6) . . . . ?
P1 C1 C2 P2 8.1(3) . . . . ?
W1 C1 C2 P2 -179.21(16) . . . . ?
P1 C1 C2 W1 -172.74(16) . . . . ?
C22 P2 C2 C1 104.00(19) . . . . ?
C28 P2 C2 C1 -142.80(18) . . . . ?
Pt1 P2 C2 C1 -16.83(19) . . . . ?
C22 P2 C2 W1 -71.8(7) . . . . ?
C28 P2 C2 W1 41.4(7) . . . . ?
Pt1 P2 C2 W1 167.4(7) . . . . ?
N2 N1 C5 C6 -0.4(3) . . . . ?
W1 N1 C5 C6 179.11(17) . . . . ?
N2 N1 C5 C4 179.5(2) . . . . ?
W1 N1 C5 C4 -1.0(4) . . . . ?
N1 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C6 C7 -179.1(2) . . . . ?
N1 C5 C6 C9 -177.4(2) . . . . ?
C4 C5 C6 C9 2.7(4) . . . . ?
N1 N2 C7 C6 0.7(3) . . . . ?
B1 N2 C7 C6 175.5(2) . . . . ?
N1 N2 C7 C8 -179.2(2) . . . . ?
B1 N2 C7 C8 -4.4(4) . . . . ?
C5 C6 C7 N2 -0.9(3) . . . . ?
C9 C6 C7 N2 177.3(3) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C9 C6 C7 C8 -2.9(5) . . . . ?
N4 N3 C11 C12 -0.6(3) . . . . ?
W1 N3 C11 C12 -178.42(17) . . . . ?
N4 N3 C11 C10 178.7(2) . . . . ?
W1 N3 C11 C10 0.9(4) . . . . ?
N3 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
N3 C11 C12 C15 -176.5(2) . . . . ?
C10 C11 C12 C15 4.2(4) . . . . ?
N3 N4 C13 C12 0.4(3) . . . . ?
B1 N4 C13 C12 -176.9(2) . . . . ?
N3 N4 C13 C14 -179.4(2) . . . . ?
B1 N4 C13 C14 3.3(4) . . . . ?
C11 C12 C13 N4 -0.8(3) . . . . ?
C15 C12 C13 N4 176.6(2) . . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C15 C12 C13 C14 -3.6(4) . . . . ?
N6 N5 C17 C18 1.2(3) . . . . ?
W1 N5 C17 C18 -173.42(16) . . . . ?
N6 N5 C17 C16 178.1(2) . . . . ?
W1 N5 C17 C16 3.5(3) . . . . ?
N5 C17 C18 C19 -1.9(3) . . . . ?
C16 C17 C18 C19 -178.7(2) . . . . ?
N5 C17 C18 C21 177.2(2) . . . . ?
C16 C17 C18 C21 0.4(4) . . . . ?
N5 N6 C19 C18 -1.1(3) . . . . ?
B1 N6 C19 C18 -163.5(2) . . . . ?
N5 N6 C19 C20 178.3(2) . . . . ?
B1 N6 C19 C20 16.0(4) . . . . ?
C17 C18 C19 N6 1.8(3) . . . . ?
C21 C18 C19 N6 -177.3(2) . . . . ?
C17 C18 C19 C20 -177.6(3) . . . . ?
C21 C18 C19 C20 3.3(4) . . . . ?
C28 P2 C22 C23 -86.4(2) . . . . ?
C2 P2 C22 C23 30.8(2) . . . . ?
Pt1 P2 C22 C23 144.48(18) . . . . ?
C28 P2 C22 C27 93.7(2) . . . . ?
C2 P2 C22 C27 -149.12(19) . . . . ?
Pt1 P2 C22 C27 -35.4(2) . . . . ?
C27 C22 C23 C24 1.7(4) . . . . ?
P2 C22 C23 C24 -178.16(19) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C26 C27 C22 -0.8(4) . . . . ?
C23 C22 C27 C26 -0.9(4) . . . . ?
P2 C22 C27 C26 179.00(19) . . . . ?
C22 P2 C28 C33 36.5(2) . . . . ?
C2 P2 C28 C33 -75.2(2) . . . . ?
Pt1 P2 C28 C33 165.16(16) . . . . ?
C22 P2 C28 C29 -143.25(18) . . . . ?
C2 P2 C28 C29 105.04(18) . . . . ?
Pt1 P2 C28 C29 -14.6(2) . . . . ?
C33 C28 C29 C30 0.0(3) . . . . ?
P2 C28 C29 C30 179.83(18) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
P2 C28 C33 C32 179.54(18) . . . . ?
C1 P1 C34 C36 63.9(2) . . . . ?
C37 P1 C34 C36 179.08(19) . . . . ?
Pt1 P1 C34 C36 -51.6(2) . . . . ?
C1 P1 C34 C35 -170.6(2) . . . . ?
C37 P1 C34 C35 -55.4(2) . . . . ?
Pt1 P1 C34 C35 73.9(2) . . . . ?
C1 P1 C37 C38 -64.5(2) . . . . ?
C34 P1 C37 C38 -177.9(2) . . . . ?
Pt1 P1 C37 C38 55.1(2) . . . . ?
C1 P1 C37 C39 61.4(2) . . . . ?
C34 P1 C37 C39 -52.0(2) . . . . ?
Pt1 P1 C37 C39 -178.94(18) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.132

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kh307
_database_code_depnum_ccdc_archive 'CCDC 1541341'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'[η2-C,C?-{bis(diisopropylphosphanyl)acetylene}(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-tungsten(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H56 B I N6 O P2 W'
_chemical_formula_sum            'C33 H56 B I N6 O P2 W'
_chemical_formula_weight         936.33

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7720(3)
_cell_length_b                   10.9323(3)
_cell_length_c                   18.1301(6)
_cell_angle_alpha                100.6510(10)
_cell_angle_beta                 102.567(2)
_cell_angle_gamma                104.2780(10)
_cell_volume                     1954.28(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.61

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    3.860
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64275
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14059
_reflns_number_gt                12419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.7392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14059
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.34607(2) 0.52752(2) 0.22458(2) 0.01287(2) Uani 1 1 d . . . . .
I1 I 0.41933(2) 0.32358(2) 0.27665(2) 0.02293(4) Uani 1 1 d . . . . .
P1 P 0.31246(6) 0.73289(6) 0.39047(4) 0.02031(11) Uani 1 1 d . . . . .
P2 P -0.00427(6) 0.38385(6) 0.21628(4) 0.01876(11) Uani 1 1 d . . . . .
O1 O 0.14183(18) 0.31805(17) 0.08193(10) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.53218(18) 0.66480(17) 0.31541(11) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.61334(18) 0.76229(17) 0.29428(11) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.49441(18) 0.52873(16) 0.15303(11) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.58386(17) 0.64573(16) 0.15804(10) 0.0141(3) Uani 1 1 d . . . . .
N5 N 0.33183(17) 0.68706(16) 0.17131(10) 0.0141(3) Uani 1 1 d . . . . .
N6 N 0.44329(18) 0.78986(16) 0.18337(11) 0.0154(3) Uani 1 1 d . . . . .
B1 B 0.5824(2) 0.7731(2) 0.21009(14) 0.0150(4) Uani 1 1 d . . . . .
H1 H 0.6514 0.8486 0.2048 0.018 Uiso 1 1 calc R U . . .
C1 C 0.2529(2) 0.5971(2) 0.30371(13) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.1635(2) 0.4938(2) 0.25335(13) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.2163(2) 0.3966(2) 0.13503(14) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.5429(3) 0.5867(3) 0.43901(15) 0.0267(5) Uani 1 1 d . . . . .
H4A H 0.6083 0.6100 0.4901 0.040 Uiso 1 1 calc R U . . .
H4B H 0.4593 0.6007 0.4458 0.040 Uiso 1 1 calc R U . . .
H4C H 0.5267 0.4947 0.4137 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5953(2) 0.6697(2) 0.38944(13) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.7174(2) 0.7683(2) 0.41464(14) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.7258(2) 0.8245(2) 0.35332(13) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.8353(3) 0.9315(2) 0.34581(15) 0.0267(5) Uani 1 1 d . . . . .
H8A H 0.9072 0.9633 0.3947 0.040 Uiso 1 1 calc R U . . .
H8B H 0.8699 0.8983 0.3030 0.040 Uiso 1 1 calc R U . . .
H8C H 0.8008 1.0031 0.3348 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8172(3) 0.8001(3) 0.49269(15) 0.0313(6) Uani 1 1 d . . . . .
H9A H 0.7825 0.7430 0.5240 0.047 Uiso 1 1 calc R U . . .
H9B H 0.9009 0.7870 0.4853 0.047 Uiso 1 1 calc R U . . .
H9C H 0.8334 0.8913 0.5198 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4474(3) 0.2953(2) 0.07884(15) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.4863 0.2494 0.0426 0.036 Uiso 1 1 calc R U . . .
H10B H 0.4531 0.2600 0.1250 0.036 Uiso 1 1 calc R U . . .
H10C H 0.3538 0.2832 0.0530 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5223(2) 0.4374(2) 0.10319(13) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.6296(2) 0.4953(2) 0.07761(13) 0.0177(4) Uani 1 1 d . . . . .
C13 C 0.6662(2) 0.6274(2) 0.11327(12) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.7784(2) 0.7358(2) 0.10966(14) 0.0220(4) Uani 1 1 d . . . . .
H14A H 0.8253 0.7016 0.0739 0.033 Uiso 1 1 calc R U . . .
H14B H 0.7432 0.8023 0.0908 0.033 Uiso 1 1 calc R U . . .
H14C H 0.8405 0.7749 0.1619 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6937(3) 0.4275(2) 0.02370(15) 0.0252(5) Uani 1 1 d . . . . .
H15A H 0.6466 0.3338 0.0075 0.038 Uiso 1 1 calc R U . . .
H15B H 0.6889 0.4627 -0.0224 0.038 Uiso 1 1 calc R U . . .
H15C H 0.7872 0.4417 0.0509 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0877(2) 0.6309(2) 0.10560(14) 0.0219(4) Uani 1 1 d . . . . .
H16A H 0.0291 0.6745 0.0790 0.033 Uiso 1 1 calc R U . . .
H16B H 0.0832 0.5503 0.0694 0.033 Uiso 1 1 calc R U . . .
H16C H 0.0590 0.6100 0.1507 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2272(2) 0.7188(2) 0.13254(13) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.2711(2) 0.8436(2) 0.12131(15) 0.0230(5) Uani 1 1 d . . . . .
C19 C 0.4083(2) 0.8843(2) 0.15291(15) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.5074(3) 1.0090(2) 0.1561(2) 0.0375(7) Uani 1 1 d . . . . .
H20A H 0.4613 1.0635 0.1308 0.056 Uiso 1 1 calc R U . . .
H20B H 0.5536 1.0553 0.2107 0.056 Uiso 1 1 calc R U . . .
H20C H 0.5724 0.9900 0.1290 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1869(3) 0.9170(3) 0.0821(2) 0.0398(7) Uani 1 1 d . . . . .
H21A H 0.0932 0.8642 0.0655 0.060 Uiso 1 1 calc R U . . .
H21B H 0.1976 0.9993 0.1189 0.060 Uiso 1 1 calc R U . . .
H21C H 0.2152 0.9354 0.0364 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3063(3) 0.8687(2) 0.34165(15) 0.0247(5) Uani 1 1 d . . . . .
H22 H 0.3467 0.8518 0.2975 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3992(3) 1.0000(3) 0.39713(18) 0.0404(7) Uani 1 1 d . . . . .
H23A H 0.4863 0.9899 0.4197 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4103 1.0668 0.3678 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3599 1.0263 0.4391 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1691(3) 0.8794(3) 0.30496(16) 0.0307(6) Uani 1 1 d . . . . .
H24A H 0.1127 0.7949 0.2702 0.046 Uiso 1 1 calc R U . . .
H24B H 0.1280 0.9049 0.3462 0.046 Uiso 1 1 calc R U . . .
H24C H 0.1784 0.9453 0.2749 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1742(3) 0.7086(2) 0.43745(14) 0.0243(5) Uani 1 1 d . . . . .
H25 H 0.0865 0.6866 0.3976 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1945(3) 0.8305(3) 0.50025(17) 0.0336(6) Uani 1 1 d . . . . .
H26A H 0.1907 0.9033 0.4762 0.050 Uiso 1 1 calc R U . . .
H26B H 0.1243 0.8150 0.5269 0.050 Uiso 1 1 calc R U . . .
H26C H 0.2817 0.8521 0.5382 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1804(3) 0.5949(3) 0.47592(17) 0.0326(6) Uani 1 1 d . . . . .
H27A H 0.1674 0.5159 0.4357 0.049 Uiso 1 1 calc R U . . .
H27B H 0.2676 0.6169 0.5139 0.049 Uiso 1 1 calc R U . . .
H27C H 0.1102 0.5798 0.5026 0.049 Uiso 1 1 calc R U . . .
C28 C -0.0906(2) 0.4314(2) 0.29028(15) 0.0229(5) Uani 1 1 d . . . . .
H28 H -0.0295 0.4515 0.3440 0.027 Uiso 1 1 calc R U . . .
C29 C -0.1296(3) 0.5528(3) 0.27670(17) 0.0323(6) Uani 1 1 d . . . . .
H29A H -0.0492 0.6238 0.2826 0.048 Uiso 1 1 calc R U . . .
H29B H -0.1888 0.5327 0.2238 0.048 Uiso 1 1 calc R U . . .
H29C H -0.1757 0.5796 0.3149 0.048 Uiso 1 1 calc R U . . .
C30 C -0.2170(3) 0.3213(3) 0.28083(19) 0.0356(6) Uani 1 1 d . . . . .
H30A H -0.1929 0.2433 0.2894 0.053 Uiso 1 1 calc R U . . .
H30B H -0.2630 0.3486 0.3191 0.053 Uiso 1 1 calc R U . . .
H30C H -0.2760 0.3017 0.2280 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0343(2) 0.2319(2) 0.23253(14) 0.0215(4) Uani 1 1 d . . . . .
H31 H 0.1133 0.2304 0.2123 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0780(3) 0.2289(2) 0.31742(15) 0.0256(5) Uani 1 1 d . . . . .
H32A H 0.1487 0.3095 0.3468 0.038 Uiso 1 1 calc R U . . .
H32B H 0.0019 0.2212 0.3395 0.038 Uiso 1 1 calc R U . . .
H32C H 0.1116 0.1540 0.3208 0.038 Uiso 1 1 calc R U . . .
C33 C -0.0764(3) 0.1091(2) 0.18222(17) 0.0327(6) Uani 1 1 d . . . . .
H33A H -0.1007 0.1164 0.1282 0.049 Uiso 1 1 calc R U . . .
H33B H -0.0450 0.0326 0.1838 0.049 Uiso 1 1 calc R U . . .
H33C H -0.1546 0.0998 0.2025 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.951(2) . ?
W1 C1 2.060(2) . ?
W1 C2 2.106(2) . ?
W1 N5 2.1652(17) . ?
W1 N3 2.2658(18) . ?
W1 N1 2.2692(19) . ?
W1 I1 2.79406(17) . ?
P1 C1 1.821(2) . ?
P1 C25 1.859(2) . ?
P1 C22 1.871(3) . ?
P2 C2 1.806(2) . ?
P2 C28 1.860(2) . ?
P2 C31 1.867(2) . ?
O1 C3 1.152(3) . ?
N1 C5 1.351(3) . ?
N1 N2 1.373(2) . ?
N2 C7 1.355(3) . ?
N2 B1 1.523(3) . ?
N3 C11 1.355(3) . ?
N3 N4 1.373(2) . ?
N4 C13 1.351(3) . ?
N4 B1 1.537(3) . ?
N5 C17 1.350(3) . ?
N5 N6 1.372(2) . ?
N6 C19 1.351(3) . ?
N6 B1 1.538(3) . ?
B1 H1 1.0000 . ?
C1 C2 1.318(3) . ?
C4 C5 1.490(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.399(3) . ?
C6 C7 1.375(3) . ?
C6 C9 1.500(3) . ?
C7 C8 1.492(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.494(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(3) . ?
C12 C13 1.386(3) . ?
C12 C15 1.503(3) . ?
C13 C14 1.492(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.489(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(3) . ?
C18 C19 1.386(3) . ?
C18 C21 1.503(3) . ?
C19 C20 1.492(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(4) . ?
C22 C23 1.547(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(3) . ?
C25 C27 1.541(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.532(4) . ?
C28 C29 1.533(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.518(4) . ?
C31 C33 1.530(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
C3 W1 C1 110.66(9) . . ?
C3 W1 C2 74.48(9) . . ?
C1 W1 C2 36.86(9) . . ?
C3 W1 N5 93.37(8) . . ?
C1 W1 N5 89.14(7) . . ?
C2 W1 N5 98.10(7) . . ?
C3 W1 N3 86.72(8) . . ?
C1 W1 N3 158.88(8) . . ?
C2 W1 N3 160.50(8) . . ?
N5 W1 N3 77.56(6) . . ?
C3 W1 N1 166.48(8) . . ?
C1 W1 N1 82.73(8) . . ?
C2 W1 N1 118.53(8) . . ?
N5 W1 N1 88.51(7) . . ?
N3 W1 N1 80.61(7) . . ?
C3 W1 I1 87.76(6) . . ?
C1 W1 I1 104.24(6) . . ?
C2 W1 I1 96.38(6) . . ?
N5 W1 I1 165.24(5) . . ?
N3 W1 I1 87.82(4) . . ?
N1 W1 I1 87.08(4) . . ?
C1 P1 C25 103.86(11) . . ?
C1 P1 C22 98.70(10) . . ?
C25 P1 C22 107.77(11) . . ?
C2 P2 C28 104.89(11) . . ?
C2 P2 C31 97.96(10) . . ?
C28 P2 C31 106.16(11) . . ?
C5 N1 N2 106.04(18) . . ?
C5 N1 W1 134.73(15) . . ?
N2 N1 W1 118.93(13) . . ?
C7 N2 N1 110.25(18) . . ?
C7 N2 B1 128.62(18) . . ?
N1 N2 B1 120.25(17) . . ?
C11 N3 N4 106.02(17) . . ?
C11 N3 W1 135.58(15) . . ?
N4 N3 W1 118.39(12) . . ?
C13 N4 N3 110.19(16) . . ?
C13 N4 B1 128.95(18) . . ?
N3 N4 B1 120.85(16) . . ?
C17 N5 N6 106.87(17) . . ?
C17 N5 W1 132.72(15) . . ?
N6 N5 W1 119.90(13) . . ?
C19 N6 N5 109.57(18) . . ?
C19 N6 B1 129.14(19) . . ?
N5 N6 B1 119.76(16) . . ?
N2 B1 N4 107.90(16) . . ?
N2 B1 N6 111.25(17) . . ?
N4 B1 N6 108.13(17) . . ?
N2 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
C2 C1 P1 154.34(18) . . ?
C2 C1 W1 73.48(13) . . ?
P1 C1 W1 132.14(12) . . ?
C1 C2 P2 150.90(18) . . ?
C1 C2 W1 69.67(13) . . ?
P2 C2 W1 139.34(12) . . ?
O1 C3 W1 178.53(19) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 109.9(2) . . ?
N1 C5 C4 126.0(2) . . ?
C6 C5 C4 124.1(2) . . ?
C7 C6 C5 106.0(2) . . ?
C7 C6 C9 128.7(2) . . ?
C5 C6 C9 125.4(2) . . ?
N2 C7 C6 107.83(19) . . ?
N2 C7 C8 122.2(2) . . ?
C6 C7 C8 129.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.15(19) . . ?
N3 C11 C10 124.8(2) . . ?
C12 C11 C10 125.09(19) . . ?
C13 C12 C11 105.72(18) . . ?
C13 C12 C15 127.5(2) . . ?
C11 C12 C15 126.7(2) . . ?
N4 C13 C12 107.90(19) . . ?
N4 C13 C14 122.70(19) . . ?
C12 C13 C14 129.34(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 109.7(2) . . ?
N5 C17 C16 123.92(19) . . ?
C18 C17 C16 126.4(2) . . ?
C19 C18 C17 105.53(19) . . ?
C19 C18 C21 127.5(2) . . ?
C17 C18 C21 127.0(2) . . ?
N6 C19 C18 108.3(2) . . ?
N6 C19 C20 122.7(2) . . ?
C18 C19 C20 129.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.4(2) . . ?
C24 C22 P1 117.34(18) . . ?
C23 C22 P1 110.15(19) . . ?
C24 C22 H22 105.7 . . ?
C23 C22 H22 105.7 . . ?
P1 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.0(2) . . ?
C26 C25 P1 110.03(18) . . ?
C27 C25 P1 106.56(17) . . ?
C26 C25 H25 110.4 . . ?
C27 C25 H25 110.4 . . ?
P1 C25 H25 110.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 109.0(2) . . ?
C30 C28 P2 110.28(18) . . ?
C29 C28 P2 107.90(18) . . ?
C30 C28 H28 109.9 . . ?
C29 C28 H28 109.9 . . ?
P2 C28 H28 109.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 113.0(2) . . ?
C32 C31 P2 115.18(16) . . ?
C33 C31 P2 111.92(18) . . ?
C32 C31 H31 105.2 . . ?
C33 C31 H31 105.2 . . ?
P2 C31 H31 105.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C5 N1 N2 C7 1.3(2) . . . . ?
W1 N1 N2 C7 -173.36(13) . . . . ?
C5 N1 N2 B1 171.47(17) . . . . ?
W1 N1 N2 B1 -3.2(2) . . . . ?
C11 N3 N4 C13 -0.7(2) . . . . ?
W1 N3 N4 C13 178.43(13) . . . . ?
C11 N3 N4 B1 -179.94(18) . . . . ?
W1 N3 N4 B1 -0.8(2) . . . . ?
C17 N5 N6 C19 0.3(2) . . . . ?
W1 N5 N6 C19 -172.55(14) . . . . ?
C17 N5 N6 B1 -166.78(18) . . . . ?
W1 N5 N6 B1 20.3(2) . . . . ?
C7 N2 B1 N4 108.3(2) . . . . ?
N1 N2 B1 N4 -59.8(2) . . . . ?
C7 N2 B1 N6 -133.2(2) . . . . ?
N1 N2 B1 N6 58.6(2) . . . . ?
C13 N4 B1 N2 -116.3(2) . . . . ?
N3 N4 B1 N2 62.7(2) . . . . ?
C13 N4 B1 N6 123.2(2) . . . . ?
N3 N4 B1 N6 -57.8(2) . . . . ?
C19 N6 B1 N2 125.0(2) . . . . ?
N5 N6 B1 N2 -70.7(2) . . . . ?
C19 N6 B1 N4 -116.6(2) . . . . ?
N5 N6 B1 N4 47.6(2) . . . . ?
C25 P1 C1 C2 6.2(4) . . . . ?
C22 P1 C1 C2 -104.7(4) . . . . ?
C25 P1 C1 W1 -169.91(15) . . . . ?
C22 P1 C1 W1 79.25(16) . . . . ?
P1 C1 C2 P2 6.8(7) . . . . ?
W1 C1 C2 P2 -176.2(4) . . . . ?
P1 C1 C2 W1 -177.0(4) . . . . ?
C28 P2 C2 C1 -8.8(4) . . . . ?
C31 P2 C2 C1 -118.0(4) . . . . ?
C28 P2 C2 W1 176.61(17) . . . . ?
C31 P2 C2 W1 67.46(19) . . . . ?
N2 N1 C5 C6 -1.2(2) . . . . ?
W1 N1 C5 C6 172.23(15) . . . . ?
N2 N1 C5 C4 176.9(2) . . . . ?
W1 N1 C5 C4 -9.6(3) . . . . ?
N1 C5 C6 C7 0.7(2) . . . . ?
C4 C5 C6 C7 -177.5(2) . . . . ?
N1 C5 C6 C9 -177.9(2) . . . . ?
C4 C5 C6 C9 3.9(4) . . . . ?
N1 N2 C7 C6 -0.9(2) . . . . ?
B1 N2 C7 C6 -170.01(19) . . . . ?
N1 N2 C7 C8 177.3(2) . . . . ?
B1 N2 C7 C8 8.3(3) . . . . ?
C5 C6 C7 N2 0.2(2) . . . . ?
C9 C6 C7 N2 178.7(2) . . . . ?
C5 C6 C7 C8 -177.9(2) . . . . ?
C9 C6 C7 C8 0.6(4) . . . . ?
N4 N3 C11 C12 0.9(2) . . . . ?
W1 N3 C11 C12 -178.10(16) . . . . ?
N4 N3 C11 C10 -178.6(2) . . . . ?
W1 N3 C11 C10 2.4(3) . . . . ?
N3 C11 C12 C13 -0.7(2) . . . . ?
C10 C11 C12 C13 178.8(2) . . . . ?
N3 C11 C12 C15 178.2(2) . . . . ?
C10 C11 C12 C15 -2.3(4) . . . . ?
N3 N4 C13 C12 0.3(2) . . . . ?
B1 N4 C13 C12 179.5(2) . . . . ?
N3 N4 C13 C14 -177.04(19) . . . . ?
B1 N4 C13 C14 2.1(3) . . . . ?
C11 C12 C13 N4 0.2(2) . . . . ?
C15 C12 C13 N4 -178.7(2) . . . . ?
C11 C12 C13 C14 177.3(2) . . . . ?
C15 C12 C13 C14 -1.5(4) . . . . ?
N6 N5 C17 C18 -1.4(2) . . . . ?
W1 N5 C17 C18 170.18(15) . . . . ?
N6 N5 C17 C16 177.72(19) . . . . ?
W1 N5 C17 C16 -10.7(3) . . . . ?
N5 C17 C18 C19 1.9(3) . . . . ?
C16 C17 C18 C19 -177.2(2) . . . . ?
N5 C17 C18 C21 -178.8(2) . . . . ?
C16 C17 C18 C21 2.1(4) . . . . ?
N5 N6 C19 C18 0.9(3) . . . . ?
B1 N6 C19 C18 166.4(2) . . . . ?
N5 N6 C19 C20 -179.6(2) . . . . ?
B1 N6 C19 C20 -14.1(4) . . . . ?
C17 C18 C19 N6 -1.7(3) . . . . ?
C21 C18 C19 N6 179.1(3) . . . . ?
C17 C18 C19 C20 178.9(3) . . . . ?
C21 C18 C19 C20 -0.4(5) . . . . ?
C1 P1 C22 C24 72.2(2) . . . . ?
C25 P1 C22 C24 -35.4(2) . . . . ?
C1 P1 C22 C23 -158.84(19) . . . . ?
C25 P1 C22 C23 93.5(2) . . . . ?
C1 P1 C25 C26 -166.90(18) . . . . ?
C22 P1 C25 C26 -62.9(2) . . . . ?
C1 P1 C25 C27 75.05(19) . . . . ?
C22 P1 C25 C27 179.10(17) . . . . ?
C2 P2 C28 C30 -161.75(18) . . . . ?
C31 P2 C28 C30 -58.7(2) . . . . ?
C2 P2 C28 C29 79.36(19) . . . . ?
C31 P2 C28 C29 -177.56(17) . . . . ?
C2 P2 C31 C32 69.24(19) . . . . ?
C28 P2 C31 C32 -38.9(2) . . . . ?
C2 P2 C31 C33 -159.91(19) . . . . ?
C28 P2 C31 C33 92.0(2) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-pentane'
_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kh223
_database_code_depnum_ccdc_archive 'CCDC 1541344'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
# Added during the CSD deposition process: Thursday 30 March 2017 05:05 PM
# end Validation Reply Form


_vrf_PLAT430_kh223               
;
PROBLEM: Short Inter D...A Contact  O4     ..  O4      ..       2.82 Ang.
RESPONSE: Probably due to strong crystal packing effects. 
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
{μ-Bis(diphenylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[tetracarbonyl-κ2-P,P?-molybdenum(0)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H48 B I Mo N6 O5 P2 W'
_chemical_formula_sum            'C49 H48 B I Mo N6 O5 P2 W'
_chemical_formula_weight         1280.37

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0382(4)
_cell_length_b                   22.1495(6)
_cell_length_c                   16.9858(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.388(2)
_cell_angle_gamma                90
_cell_volume                     4890.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      32.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.356
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85411
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17625
_reflns_number_gt                14426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2016 '
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+4.0596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17625
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.03367(2) 0.65540(2) 0.35972(2) 0.02334(4) Uani 1 1 d . . . . .
N2 N 0.15747(15) 0.71151(9) 0.12360(12) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.17046(15) 0.68888(9) 0.19873(12) 0.0165(4) Uani 1 1 d . . . . .
N3 N -0.03681(14) 0.64384(9) 0.16206(12) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.12447(16) 0.61514(10) 0.04822(12) 0.0187(4) Uani 1 1 d . . . . .
N4 N -0.02141(15) 0.67484(10) 0.09372(12) 0.0190(4) Uani 1 1 d . . . . .
N5 N 0.11379(15) 0.57248(9) 0.10592(11) 0.0158(4) Uani 1 1 d . . . . .
O3 O 0.64084(17) 0.46873(11) 0.20308(17) 0.0488(7) Uani 1 1 d . . . . .
C9 C 0.22701(18) 0.73049(11) 0.24162(14) 0.0181(5) Uani 1 1 d . . . . .
O7 O -0.04944(15) 0.49514(9) 0.26210(13) 0.0319(5) Uani 1 1 d . . . . .
C10 C 0.24905(18) 0.77946(11) 0.19388(15) 0.0201(5) Uani 1 1 d . . . . .
C20 C 0.1144(2) 0.45933(12) 0.11291(16) 0.0247(5) Uani 1 1 d . . . . .
H20A H 0.1263 0.4260 0.0767 0.037 Uiso 1 1 calc R U . . .
H20B H 0.1646 0.4572 0.1588 0.037 Uiso 1 1 calc R U . . .
H20C H 0.0447 0.4562 0.1304 0.037 Uiso 1 1 calc R U . . .
C21 C 0.12576(18) 0.51798(11) 0.07144(14) 0.0188(5) Uani 1 1 d . . . . .
C15 C -0.13893(18) 0.64747(11) 0.17197(14) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.00653(19) 0.53289(12) 0.24825(15) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.20520(18) 0.76587(11) 0.11950(15) 0.0186(5) Uani 1 1 d . . . . .
C17 C -0.1123(2) 0.69718(13) 0.06252(16) 0.0251(5) Uani 1 1 d . . . . .
C16 C -0.1882(2) 0.68080(13) 0.11071(17) 0.0255(5) Uani 1 1 d . . . . .
C8 C 0.2642(2) 0.72380(12) 0.32622(15) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.3032 0.7598 0.3436 0.037 Uiso 1 1 calc R U . . .
H8B H 0.2052 0.7190 0.3581 0.037 Uiso 1 1 calc R U . . .
H8C H 0.3087 0.6882 0.3326 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1478(2) 0.52573(12) -0.00655(15) 0.0225(5) Uani 1 1 d . . . . .
C23 C 0.1443(2) 0.58734(13) -0.01975(15) 0.0230(5) Uani 1 1 d . . . . .
C12 C 0.2065(2) 0.80077(13) 0.04465(16) 0.0270(6) Uani 1 1 d . . . . .
H12A H 0.2447 0.8384 0.0546 0.040 Uiso 1 1 calc R U . . .
H12B H 0.2398 0.7767 0.0054 0.040 Uiso 1 1 calc R U . . .
H12C H 0.1357 0.8101 0.0247 0.040 Uiso 1 1 calc R U . . .
B1 B 0.0858(2) 0.67956(13) 0.06181(16) 0.0183(5) Uani 1 1 d . . . . .
H1 H 0.0815 0.7027 0.0111 0.022 Uiso 1 1 calc R U . . .
C14 C -0.1917(2) 0.61887(13) 0.23738(16) 0.0257(5) Uani 1 1 d . . . . .
H14A H -0.2653 0.6282 0.2311 0.039 Uiso 1 1 calc R U . . .
H14B H -0.1821 0.5750 0.2358 0.039 Uiso 1 1 calc R U . . .
H14C H -0.1623 0.6346 0.2881 0.039 Uiso 1 1 calc R U . . .
O4 O 0.5435(2) 0.46994(13) 0.43750(16) 0.0571(7) Uani 1 1 d . . . . .
C24 C 0.1576(3) 0.62119(14) -0.09433(16) 0.0338(7) Uani 1 1 d . . . . .
H24A H 0.1714 0.5927 -0.1363 0.051 Uiso 1 1 calc R U . . .
H24B H 0.0947 0.6439 -0.1096 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2155 0.6493 -0.0859 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3047(2) 0.83624(13) 0.21942(18) 0.0305(6) Uani 1 1 d . . . . .
H13A H 0.3276 0.8334 0.2756 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3645 0.8416 0.1885 0.046 Uiso 1 1 calc R U . . .
H13C H 0.2583 0.8708 0.2108 0.046 Uiso 1 1 calc R U . . .
O5 O 0.4467(2) 0.31792(11) 0.3185(2) 0.0625(9) Uani 1 1 d . . . . .
C25 C 0.1698(3) 0.47716(14) -0.06442(18) 0.0355(7) Uani 1 1 d . . . . .
H25A H 0.1671 0.4376 -0.0387 0.053 Uiso 1 1 calc R U . . .
H25B H 0.1182 0.4787 -0.1095 0.053 Uiso 1 1 calc R U . . .
H25C H 0.2384 0.4834 -0.0829 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1225(3) 0.73376(18) -0.0112(2) 0.0477(9) Uani 1 1 d . . . . .
H18A H -0.1946 0.7452 -0.0229 0.072 Uiso 1 1 calc R U . . .
H18B H -0.0803 0.7703 -0.0042 0.072 Uiso 1 1 calc R U . . .
H18C H -0.0991 0.7099 -0.0551 0.072 Uiso 1 1 calc R U . . .
C19 C -0.3008(2) 0.69483(18) 0.0995(2) 0.0462(9) Uani 1 1 d . . . . .
H19A H -0.3360 0.6774 0.1431 0.069 Uiso 1 1 calc R U . . .
H19B H -0.3106 0.7387 0.0986 0.069 Uiso 1 1 calc R U . . .
H19C H -0.3293 0.6776 0.0494 0.069 Uiso 1 1 calc R U . . .
C32 C 0.15691(19) 0.39819(11) 0.30424(16) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.40387(19) 0.59711(12) 0.14520(16) 0.0235(5) Uani 1 1 d . . . . .
C38 C 0.45040(19) 0.61793(12) 0.31319(16) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.23826(19) 0.47283(12) 0.42610(15) 0.0208(5) Uani 1 1 d . . . . .
C37 C 0.1788(2) 0.35092(12) 0.25421(17) 0.0266(6) Uani 1 1 d . . . . .
H37 H 0.2406 0.3517 0.2280 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1113(2) 0.30230(13) 0.24206(18) 0.0308(6) Uani 1 1 d . . . . .
H36 H 0.1268 0.2701 0.2079 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0669(2) 0.39580(13) 0.34314(19) 0.0309(6) Uani 1 1 d . . . . .
H33 H 0.0518 0.4269 0.3790 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4282(2) 0.61375(13) 0.39195(17) 0.0277(6) Uani 1 1 d . . . . .
H43 H 0.3812 0.5840 0.4072 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2837(2) 0.42986(15) 0.47775(18) 0.0330(7) Uani 1 1 d . . . . .
H31 H 0.3215 0.3973 0.4578 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1841(2) 0.52012(14) 0.45673(17) 0.0322(6) Uani 1 1 d . . . . .
H27 H 0.1530 0.5498 0.4223 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5229(2) 0.66044(14) 0.2927(2) 0.0359(7) Uani 1 1 d . . . . .
H39 H 0.5411 0.6629 0.2397 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3926(2) 0.65805(14) 0.1281(2) 0.0351(7) Uani 1 1 d . . . . .
H49 H 0.3749 0.6851 0.1683 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0216(2) 0.30161(14) 0.2803(2) 0.0365(7) Uani 1 1 d . . . . .
H35 H -0.0249 0.2688 0.2724 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4741(2) 0.65253(15) 0.4483(2) 0.0367(7) Uani 1 1 d . . . . .
H42 H 0.4578 0.6495 0.5018 0.044 Uiso 1 1 calc R U . . .
C34 C -0.0007(2) 0.34799(15) 0.3296(2) 0.0416(8) Uani 1 1 d . . . . .
H34 H -0.0633 0.3473 0.3548 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4066(2) 0.68009(17) 0.0534(2) 0.0428(9) Uani 1 1 d . . . . .
H48 H 0.4001 0.7221 0.0433 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2194(3) 0.48157(16) 0.58828(18) 0.0392(7) Uani 1 1 d . . . . .
H29 H 0.2127 0.4845 0.6434 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1749(3) 0.52437(15) 0.53730(19) 0.0391(8) Uani 1 1 d . . . . .
H28 H 0.1378 0.5570 0.5576 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2737(3) 0.43456(17) 0.55817(19) 0.0425(8) Uani 1 1 d . . . . .
H30 H 0.3046 0.4051 0.5930 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4264(3) 0.55905(16) 0.0846(2) 0.0459(9) Uani 1 1 d . . . . .
H45 H 0.4338 0.5170 0.0944 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5684(3) 0.69898(17) 0.3494(2) 0.0470(9) Uani 1 1 d . . . . .
H40 H 0.6171 0.7280 0.3348 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5436(3) 0.69554(16) 0.4268(2) 0.0459(9) Uani 1 1 d . . . . .
H41 H 0.5742 0.7226 0.4652 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4297(3) 0.64198(18) -0.0057(2) 0.0485(9) Uani 1 1 d . . . . .
H47 H 0.4396 0.6573 -0.0568 0.058 Uiso 1 1 calc R U . . .
C46 C 0.4384(4) 0.5815(2) 0.0093(2) 0.0650(13) Uani 1 1 d . . . . .
H46 H 0.4528 0.5546 -0.0320 0.078 Uiso 1 1 calc R U . . .
W1 W 0.10131(2) 0.59951(2) 0.22657(2) 0.01347(3) Uani 1 1 d . . . . .
Mo1 Mo 0.42353(2) 0.45399(2) 0.26927(2) 0.02041(5) Uani 1 1 d . . . . .
P1 P 0.24729(5) 0.46070(3) 0.32056(4) 0.01742(12) Uani 1 1 d . . . . .
P2 P 0.38682(5) 0.56495(3) 0.24259(4) 0.01741(12) Uani 1 1 d . . . . .
C5 C 0.4387(2) 0.36733(15) 0.3000(2) 0.0371(7) Uani 1 1 d . . . . .
C2 C 0.24964(17) 0.57474(11) 0.25481(13) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.5619(2) 0.46215(13) 0.22763(19) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.19096(17) 0.53028(11) 0.27791(14) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.4964(2) 0.46900(14) 0.37828(19) 0.0316(6) Uani 1 1 d . . . . .
O6 O 0.3496(2) 0.39946(12) 0.10222(16) 0.0523(7) Uani 1 1 d . . . . .
C6 C 0.3717(2) 0.42248(14) 0.16158(19) 0.0324(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 W1 2.78024(19) . ?
N2 C11 1.360(3) . ?
N2 N1 1.370(3) . ?
N2 B1 1.525(3) . ?
N1 C9 1.357(3) . ?
N1 W1 2.241(2) . ?
N3 C15 1.357(3) . ?
N3 N4 1.376(3) . ?
N3 W1 2.2596(19) . ?
N6 C23 1.351(3) . ?
N6 N5 1.376(3) . ?
N6 B1 1.536(4) . ?
N4 C17 1.354(3) . ?
N4 B1 1.541(3) . ?
N5 C21 1.356(3) . ?
N5 W1 2.1531(19) . ?
O3 C3 1.149(3) . ?
C9 C10 1.397(4) . ?
C9 C8 1.488(3) . ?
O7 C7 1.146(3) . ?
C10 C11 1.379(3) . ?
C10 C13 1.500(4) . ?
C20 C21 1.491(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.387(3) . ?
C15 C16 1.392(4) . ?
C15 C14 1.492(4) . ?
C7 W1 1.977(3) . ?
C11 C12 1.489(4) . ?
C17 C16 1.380(4) . ?
C17 C18 1.489(4) . ?
C16 C19 1.498(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 C23 1.383(4) . ?
C22 C25 1.500(4) . ?
C23 C24 1.494(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 H1 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O4 C4 1.138(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O5 C5 1.141(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 C33 1.391(4) . ?
C32 C37 1.392(4) . ?
C32 P1 1.826(3) . ?
C44 C45 1.379(4) . ?
C44 C49 1.386(4) . ?
C44 P2 1.830(3) . ?
C38 C43 1.393(4) . ?
C38 C39 1.397(4) . ?
C38 P2 1.830(3) . ?
C26 C27 1.387(4) . ?
C26 C31 1.395(4) . ?
C26 P1 1.825(3) . ?
C37 C36 1.397(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.380(4) . ?
C36 H36 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C43 C42 1.388(4) . ?
C43 H43 0.9500 . ?
C31 C30 1.386(4) . ?
C31 H31 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C49 C48 1.385(4) . ?
C49 H49 0.9500 . ?
C35 C34 1.370(5) . ?
C35 H35 0.9500 . ?
C42 C41 1.383(5) . ?
C42 H42 0.9500 . ?
C34 H34 0.9500 . ?
C48 C47 1.363(5) . ?
C48 H48 0.9500 . ?
C29 C30 1.379(5) . ?
C29 C28 1.381(4) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C45 C46 1.393(5) . ?
C45 H45 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C47 C46 1.366(6) . ?
C47 H47 0.9500 . ?
C46 H46 0.9500 . ?
W1 C2 2.032(2) . ?
W1 C1 2.079(2) . ?
Mo1 C5 1.995(3) . ?
Mo1 C3 1.996(3) . ?
Mo1 C6 2.025(3) . ?
Mo1 C4 2.042(3) . ?
Mo1 P1 2.5233(6) . ?
Mo1 P2 2.5379(7) . ?
P1 C1 1.833(2) . ?
P2 C2 1.829(2) . ?
C2 C1 1.325(3) . ?
O6 C6 1.147(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
C11 N2 N1 110.32(19) . . ?
C11 N2 B1 129.4(2) . . ?
N1 N2 B1 119.81(19) . . ?
C9 N1 N2 105.97(19) . . ?
C9 N1 W1 134.23(16) . . ?
N2 N1 W1 119.79(15) . . ?
C15 N3 N4 106.43(19) . . ?
C15 N3 W1 135.94(16) . . ?
N4 N3 W1 117.61(14) . . ?
C23 N6 N5 109.4(2) . . ?
C23 N6 B1 129.7(2) . . ?
N5 N6 B1 118.58(19) . . ?
C17 N4 N3 109.4(2) . . ?
C17 N4 B1 128.9(2) . . ?
N3 N4 B1 121.68(19) . . ?
C21 N5 N6 106.40(19) . . ?
C21 N5 W1 132.70(16) . . ?
N6 N5 W1 120.41(15) . . ?
N1 C9 C10 110.1(2) . . ?
N1 C9 C8 125.0(2) . . ?
C10 C9 C8 124.8(2) . . ?
C11 C10 C9 105.8(2) . . ?
C11 C10 C13 127.3(2) . . ?
C9 C10 C13 126.8(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 110.0(2) . . ?
N5 C21 C20 123.6(2) . . ?
C22 C21 C20 126.5(2) . . ?
N3 C15 C16 109.8(2) . . ?
N3 C15 C14 125.4(2) . . ?
C16 C15 C14 124.7(2) . . ?
O7 C7 W1 178.4(2) . . ?
N2 C11 C10 107.8(2) . . ?
N2 C11 C12 122.6(2) . . ?
C10 C11 C12 129.6(2) . . ?
N4 C17 C16 108.5(2) . . ?
N4 C17 C18 123.2(2) . . ?
C16 C17 C18 128.3(3) . . ?
C17 C16 C15 105.8(2) . . ?
C17 C16 C19 127.6(3) . . ?
C15 C16 C19 126.6(3) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C22 C21 105.7(2) . . ?
C23 C22 C25 127.4(2) . . ?
C21 C22 C25 126.9(3) . . ?
N6 C23 C22 108.5(2) . . ?
N6 C23 C24 122.6(3) . . ?
C22 C23 C24 128.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 B1 N6 110.1(2) . . ?
N2 B1 N4 108.3(2) . . ?
N6 B1 N4 107.9(2) . . ?
N2 B1 H1 110.2 . . ?
N6 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 P1 121.0(2) . . ?
C37 C32 P1 120.2(2) . . ?
C45 C44 C49 117.7(3) . . ?
C45 C44 P2 118.9(2) . . ?
C49 C44 P2 123.3(2) . . ?
C43 C38 C39 118.6(3) . . ?
C43 C38 P2 118.0(2) . . ?
C39 C38 P2 123.4(2) . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 P1 123.5(2) . . ?
C31 C26 P1 117.5(2) . . ?
C32 C37 C36 120.9(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C35 C36 C37 119.1(3) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C42 C43 C38 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C47 C48 C49 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C7 W1 C2 110.59(10) . . ?
C7 W1 C1 73.19(10) . . ?
C2 W1 C1 37.58(9) . . ?
C7 W1 N5 93.65(9) . . ?
C2 W1 N5 90.55(8) . . ?
C1 W1 N5 96.50(8) . . ?
C7 W1 N1 165.00(9) . . ?
C2 W1 N1 84.10(8) . . ?
C1 W1 N1 121.18(8) . . ?
N5 W1 N1 89.07(7) . . ?
C7 W1 N3 85.89(9) . . ?
C2 W1 N3 160.14(8) . . ?
C1 W1 N3 157.76(8) . . ?
N5 W1 N3 76.98(7) . . ?
N1 W1 N3 80.35(7) . . ?
C7 W1 I1 86.51(7) . . ?
C2 W1 I1 106.48(6) . . ?
C1 W1 I1 100.97(6) . . ?
N5 W1 I1 161.77(5) . . ?
N1 W1 I1 86.34(5) . . ?
N3 W1 I1 84.86(5) . . ?
C5 Mo1 C3 96.06(12) . . ?
C5 Mo1 C6 85.66(14) . . ?
C3 Mo1 C6 87.66(13) . . ?
C5 Mo1 C4 83.65(14) . . ?
C3 Mo1 C4 86.34(12) . . ?
C6 Mo1 C4 167.12(12) . . ?
C5 Mo1 P1 92.35(9) . . ?
C3 Mo1 P1 171.41(9) . . ?
C6 Mo1 P1 94.73(8) . . ?
C4 Mo1 P1 92.87(8) . . ?
C5 Mo1 P2 172.73(9) . . ?
C3 Mo1 P2 90.71(8) . . ?
C6 Mo1 P2 97.31(9) . . ?
C4 Mo1 P2 94.16(9) . . ?
P1 Mo1 P2 80.81(2) . . ?
C32 P1 C26 99.86(12) . . ?
C32 P1 C1 110.08(11) . . ?
C26 P1 C1 102.15(11) . . ?
C32 P1 Mo1 119.82(9) . . ?
C26 P1 Mo1 118.46(8) . . ?
C1 P1 Mo1 105.14(8) . . ?
C2 P2 C44 104.11(11) . . ?
C2 P2 C38 104.32(11) . . ?
C44 P2 C38 105.21(13) . . ?
C2 P2 Mo1 105.50(8) . . ?
C44 P2 Mo1 120.27(9) . . ?
C38 P2 Mo1 115.73(9) . . ?
O5 C5 Mo1 179.0(3) . . ?
C1 C2 P2 122.50(19) . . ?
C1 C2 W1 73.13(14) . . ?
P2 C2 W1 157.89(14) . . ?
O3 C3 Mo1 177.8(3) . . ?
C2 C1 P1 121.28(18) . . ?
C2 C1 W1 69.29(14) . . ?
P1 C1 W1 169.00(14) . . ?
O4 C4 Mo1 170.5(3) . . ?
O6 C6 Mo1 172.5(3) . . ?

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
C11 N2 N1 C9 0.3(3) . . . . ?
B1 N2 N1 C9 -172.5(2) . . . . ?
C11 N2 N1 W1 179.96(15) . . . . ?
B1 N2 N1 W1 7.2(3) . . . . ?
C15 N3 N4 C17 0.2(3) . . . . ?
W1 N3 N4 C17 178.77(17) . . . . ?
C15 N3 N4 B1 -178.7(2) . . . . ?
W1 N3 N4 B1 -0.1(3) . . . . ?
C23 N6 N5 C21 -1.0(3) . . . . ?
B1 N6 N5 C21 163.2(2) . . . . ?
C23 N6 N5 W1 171.97(16) . . . . ?
B1 N6 N5 W1 -23.8(3) . . . . ?
N2 N1 C9 C10 0.4(3) . . . . ?
W1 N1 C9 C10 -179.17(17) . . . . ?
N2 N1 C9 C8 -177.0(2) . . . . ?
W1 N1 C9 C8 3.4(4) . . . . ?
N1 C9 C10 C11 -1.0(3) . . . . ?
C8 C9 C10 C11 176.5(2) . . . . ?
N1 C9 C10 C13 176.5(2) . . . . ?
C8 C9 C10 C13 -6.1(4) . . . . ?
N6 N5 C21 C22 2.3(3) . . . . ?
W1 N5 C21 C22 -169.51(17) . . . . ?
N6 N5 C21 C20 -176.7(2) . . . . ?
W1 N5 C21 C20 11.5(4) . . . . ?
N4 N3 C15 C16 -0.3(3) . . . . ?
W1 N3 C15 C16 -178.53(19) . . . . ?
N4 N3 C15 C14 178.2(2) . . . . ?
W1 N3 C15 C14 0.0(4) . . . . ?
N1 N2 C11 C10 -0.9(3) . . . . ?
B1 N2 C11 C10 171.0(2) . . . . ?
N1 N2 C11 C12 178.5(2) . . . . ?
B1 N2 C11 C12 -9.6(4) . . . . ?
C9 C10 C11 N2 1.1(3) . . . . ?
C13 C10 C11 N2 -176.3(2) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C13 C10 C11 C12 4.3(4) . . . . ?
N3 N4 C17 C16 0.0(3) . . . . ?
B1 N4 C17 C16 178.8(2) . . . . ?
N3 N4 C17 C18 179.2(3) . . . . ?
B1 N4 C17 C18 -2.0(5) . . . . ?
N4 C17 C16 C15 -0.2(3) . . . . ?
C18 C17 C16 C15 -179.4(3) . . . . ?
N4 C17 C16 C19 -179.4(3) . . . . ?
C18 C17 C16 C19 1.5(6) . . . . ?
N3 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -178.2(3) . . . . ?
N3 C15 C16 C19 179.5(3) . . . . ?
C14 C15 C16 C19 0.9(5) . . . . ?
N5 C21 C22 C23 -2.6(3) . . . . ?
C20 C21 C22 C23 176.3(2) . . . . ?
N5 C21 C22 C25 177.9(3) . . . . ?
C20 C21 C22 C25 -3.2(4) . . . . ?
N5 N6 C23 C22 -0.6(3) . . . . ?
B1 N6 C23 C22 -162.5(2) . . . . ?
N5 N6 C23 C24 178.6(2) . . . . ?
B1 N6 C23 C24 16.6(4) . . . . ?
C21 C22 C23 N6 1.9(3) . . . . ?
C25 C22 C23 N6 -178.5(3) . . . . ?
C21 C22 C23 C24 -177.2(3) . . . . ?
C25 C22 C23 C24 2.4(5) . . . . ?
C11 N2 B1 N6 127.3(2) . . . . ?
N1 N2 B1 N6 -61.5(3) . . . . ?
C11 N2 B1 N4 -115.0(3) . . . . ?
N1 N2 B1 N4 56.2(3) . . . . ?
C23 N6 B1 N2 -126.8(3) . . . . ?
N5 N6 B1 N2 72.6(3) . . . . ?
C23 N6 B1 N4 115.2(3) . . . . ?
N5 N6 B1 N4 -45.3(3) . . . . ?
C17 N4 B1 N2 120.4(3) . . . . ?
N3 N4 B1 N2 -60.9(3) . . . . ?
C17 N4 B1 N6 -120.4(3) . . . . ?
N3 N4 B1 N6 58.2(3) . . . . ?
C33 C32 C37 C36 1.0(4) . . . . ?
P1 C32 C37 C36 179.0(2) . . . . ?
C32 C37 C36 C35 0.2(4) . . . . ?
C37 C32 C33 C34 -2.2(5) . . . . ?
P1 C32 C33 C34 179.8(3) . . . . ?
C39 C38 C43 C42 2.5(4) . . . . ?
P2 C38 C43 C42 179.9(2) . . . . ?
C27 C26 C31 C30 0.5(5) . . . . ?
P1 C26 C31 C30 -175.9(3) . . . . ?
C31 C26 C27 C28 -0.3(5) . . . . ?
P1 C26 C27 C28 175.8(3) . . . . ?
C43 C38 C39 C40 -2.5(4) . . . . ?
P2 C38 C39 C40 -179.7(3) . . . . ?
C45 C44 C49 C48 -1.9(5) . . . . ?
P2 C44 C49 C48 179.8(3) . . . . ?
C37 C36 C35 C34 -0.1(5) . . . . ?
C38 C43 C42 C41 -0.7(4) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C32 C33 C34 C35 2.4(5) . . . . ?
C44 C49 C48 C47 1.5(5) . . . . ?
C30 C29 C28 C27 0.4(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C49 C44 C45 C46 0.7(6) . . . . ?
P2 C44 C45 C46 179.0(3) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C43 C42 C41 C40 -1.1(5) . . . . ?
C49 C48 C47 C46 0.3(6) . . . . ?
C48 C47 C46 C45 -1.6(7) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C33 C32 P1 C26 37.6(3) . . . . ?
C37 C32 P1 C26 -140.4(2) . . . . ?
C33 C32 P1 C1 -69.3(3) . . . . ?
C37 C32 P1 C1 112.7(2) . . . . ?
C33 C32 P1 Mo1 168.7(2) . . . . ?
C37 C32 P1 Mo1 -9.3(3) . . . . ?
C27 C26 P1 C32 -103.6(2) . . . . ?
C31 C26 P1 C32 72.5(2) . . . . ?
C27 C26 P1 C1 9.6(3) . . . . ?
C31 C26 P1 C1 -174.3(2) . . . . ?
C27 C26 P1 Mo1 124.4(2) . . . . ?
C31 C26 P1 Mo1 -59.4(2) . . . . ?
C45 C44 P2 C2 -111.1(3) . . . . ?
C49 C44 P2 C2 67.1(3) . . . . ?
C45 C44 P2 C38 139.5(3) . . . . ?
C49 C44 P2 C38 -42.3(3) . . . . ?
C45 C44 P2 Mo1 6.7(3) . . . . ?
C49 C44 P2 Mo1 -175.1(2) . . . . ?
C43 C38 P2 C2 54.8(2) . . . . ?
C39 C38 P2 C2 -128.0(2) . . . . ?
C43 C38 P2 C44 164.0(2) . . . . ?
C39 C38 P2 C44 -18.7(3) . . . . ?
C43 C38 P2 Mo1 -60.7(2) . . . . ?
C39 C38 P2 Mo1 116.6(2) . . . . ?
C44 P2 C2 C1 131.2(2) . . . . ?
C38 P2 C2 C1 -118.7(2) . . . . ?
Mo1 P2 C2 C1 3.7(2) . . . . ?
C44 P2 C2 W1 0.4(4) . . . . ?
C38 P2 C2 W1 110.5(4) . . . . ?
Mo1 P2 C2 W1 -127.1(3) . . . . ?
P2 C2 C1 P1 13.9(3) . . . . ?
W1 C2 C1 P1 176.60(18) . . . . ?
P2 C2 C1 W1 -162.68(19) . . . . ?
C32 P1 C1 C2 -154.0(2) . . . . ?
C26 P1 C1 C2 100.6(2) . . . . ?
Mo1 P1 C1 C2 -23.6(2) . . . . ?
C32 P1 C1 W1 9.1(7) . . . . ?
C26 P1 C1 W1 -96.3(7) . . . . ?
Mo1 P1 C1 W1 139.4(7) . . . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.129

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-pentane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kh308_1
_database_code_depnum_ccdc_archive 'CCDC 1541342'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
{μ-Bis(diisopropylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[dichlorido-κ2-P,P?-platinum(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H56 B Cl2 I N6 O P2 Pt W'
_chemical_formula_sum            'C33 H56 B Cl2 I N6 O P2 Pt W'
_chemical_formula_weight         1202.32

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'
B B 0.0013 0.0007 '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'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0737(14)
_cell_length_b                   16.0295(14)
_cell_length_c                   20.3881(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.624(5)
_cell_angle_gamma                90
_cell_volume                     4094.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      23.64

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.218
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65115
_diffrn_reflns_av_unetI/netI     0.1655
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12480
_reflns_number_gt                6555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+2.0468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12480
_refine_ls_number_parameters     395
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.78276(5) 0.70131(4) 0.84074(3) 0.01850(18) Uani 0.9554(15) 1 d . . P A
.
C3A C 0.7530(7) 0.9042(6) 0.8148(4) 0.0207(14) Uani 0.9554(15) 1 d D . P A .
O1A O 0.7169(6) 0.9462(4) 0.8474(3) 0.0207(14) Uani 0.9554(15) 1 d D . P A .
I1B I 0.7603(12) 0.9531(10) 0.8505(8) 0.01850(18) Uani 0.0446(15) 1 d . . P A 2
C3B C 0.778(3) 0.7540(18) 0.8244(14) 0.0207(14) Uani 0.0446(15) 1 d D . P A 2
O1B O 0.764(4) 0.709(2) 0.8639(14) 0.0207(14) Uani 0.0446(15) 1 d D . P A 2
Pt1 Pt 0.45360(2) 0.83280(2) 0.56990(2) 0.01339(9) Uani 1 1 d . . . . .
W1 W 0.81056(2) 0.82982(2) 0.75594(2) 0.01163(9) Uani 1 1 d D . . . .
Cl1 Cl 0.39917(17) 0.80279(13) 0.45150(10) 0.0200(5) Uani 1 1 d . . . . .
Cl2 Cl 0.27611(16) 0.86874(13) 0.56727(10) 0.0182(5) Uani 1 1 d . . . . .
P1 P 0.61909(17) 0.79143(14) 0.57711(11) 0.0147(5) Uani 1 1 d . . . . .
P2 P 0.50738(17) 0.86863(14) 0.68033(11) 0.0149(5) Uani 1 1 d . . . . .
N1 N 0.9074(5) 0.7390(4) 0.7133(3) 0.0152(16) Uani 1 1 d . . . . .
N2 N 0.9986(5) 0.7669(4) 0.6993(3) 0.0129(15) Uani 1 1 d . . . . .
N3 N 0.8777(5) 0.9339(4) 0.7150(3) 0.0113(15) Uani 1 1 d . . . . .
N4 N 0.9662(5) 0.9201(4) 0.6925(3) 0.0119(15) Uani 1 1 d . . . . .
N5 N 0.9705(5) 0.8469(4) 0.8304(3) 0.0136(15) Uani 1 1 d . . . . .
N6 N 1.0570(5) 0.8532(4) 0.8042(3) 0.0121(15) Uani 1 1 d . . . . .
B1 B 1.0447(8) 0.8514(6) 0.7267(5) 0.017(2) Uani 1 1 d . . . . .
H1 H 1.1153 0.8602 0.7179 0.020 Uiso 1 1 calc R U . . .
C1 C 0.6952(6) 0.8091(4) 0.6658(4) 0.0101(17) Uani 1 1 d . . . . .
C2 C 0.6501(6) 0.8504(5) 0.7070(4) 0.0108(18) Uani 1 1 d . . . . .
C4 C 0.8094(7) 0.6004(5) 0.6981(4) 0.021(2) Uani 1 1 d . . . . .
H4A H 0.8178 0.5466 0.6774 0.031 Uiso 1 1 calc R U . . .
H4B H 0.8157 0.5924 0.7468 0.031 Uiso 1 1 calc R U . . .
H4C H 0.7390 0.6237 0.6749 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8945(6) 0.6592(5) 0.6908(4) 0.0145(11) Uani 1 1 d . . . . .
C6 C 0.9752(7) 0.6370(5) 0.6619(4) 0.0170(11) Uani 1 1 d . . . . .
C7 C 1.0399(7) 0.7063(5) 0.6695(4) 0.0146(11) Uani 1 1 d . . . . .
C8 C 1.1395(7) 0.7184(5) 0.6494(4) 0.024(2) Uani 1 1 d . . . . .
H8A H 1.1564 0.6671 0.6285 0.037 Uiso 1 1 calc R U . . .
H8B H 1.1296 0.7643 0.6163 0.037 Uiso 1 1 calc R U . . .
H8C H 1.1984 0.7319 0.6900 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9890(8) 0.5555(5) 0.6322(4) 0.026(2) Uani 1 1 d . . . . .
H9A H 0.9300 0.5185 0.6337 0.039 Uiso 1 1 calc R U . . .
H9B H 0.9893 0.5631 0.5845 0.039 Uiso 1 1 calc R U . . .
H9C H 1.0568 0.5307 0.6585 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7567(7) 1.0546(5) 0.7148(4) 0.018(2) Uani 1 1 d . . . . .
H10A H 0.7477 1.1113 0.6960 0.028 Uiso 1 1 calc R U . . .
H10B H 0.6908 1.0229 0.6960 0.028 Uiso 1 1 calc R U . . .
H10C H 0.7729 1.0572 0.7648 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8457(6) 1.0131(5) 0.6963(4) 0.0145(11) Uani 1 1 d . . . . .
C12 C 0.9100(7) 1.0481(5) 0.6599(4) 0.0170(11) Uani 1 1 d . . . . .
C13 C 0.9849(7) 0.9877(5) 0.6581(4) 0.0146(11) Uani 1 1 d . . . . .
C14 C 1.0690(7) 0.9889(5) 0.6218(4) 0.018(2) Uani 1 1 d . . . . .
H14A H 1.0694 1.0436 0.6003 0.027 Uiso 1 1 calc R U . . .
H14B H 1.1388 0.9786 0.6547 0.027 Uiso 1 1 calc R U . . .
H14C H 1.0540 0.9455 0.5866 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8994(7) 1.1321(5) 0.6283(4) 0.023(2) Uani 1 1 d . . . . .
H15A H 0.8394 1.1615 0.6378 0.034 Uiso 1 1 calc R U . . .
H15B H 0.9653 1.1638 0.6476 0.034 Uiso 1 1 calc R U . . .
H15C H 0.8864 1.1266 0.5788 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9466(8) 0.8533(6) 0.9493(4) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.9935 0.8560 0.9964 0.047 Uiso 1 1 calc R U . . .
H16B H 0.9004 0.9027 0.9400 0.047 Uiso 1 1 calc R U . . .
H16C H 0.9024 0.8029 0.9437 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0125(7) 0.8508(5) 0.9006(4) 0.0145(11) Uani 1 1 d . . . . .
C18 C 1.1223(7) 0.8592(5) 0.9176(4) 0.0170(11) Uani 1 1 d . . . . .
C19 C 1.1495(7) 0.8585(5) 0.8568(4) 0.0146(11) Uani 1 1 d . . . . .
C20 C 1.2562(6) 0.8642(5) 0.8453(4) 0.021(2) Uani 1 1 d . . . . .
H20A H 1.3111 0.8674 0.8895 0.032 Uiso 1 1 calc R U . . .
H20B H 1.2685 0.8147 0.8204 0.032 Uiso 1 1 calc R U . . .
H20C H 1.2595 0.9143 0.8185 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1983(8) 0.8642(7) 0.9886(4) 0.035(3) Uani 1 1 d . . . . .
H21A H 1.2715 0.8700 0.9856 0.053 Uiso 1 1 calc R U . . .
H21B H 1.1803 0.9126 1.0125 0.053 Uiso 1 1 calc R U . . .
H21C H 1.1927 0.8133 1.0139 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6370(7) 0.6813(5) 0.5569(4) 0.018(2) Uani 1 1 d . . . . .
H22 H 0.7119 0.6652 0.5818 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5620(8) 0.6248(6) 0.5831(5) 0.0324(17) Uani 1 1 d . . . . .
H23A H 0.5721 0.6357 0.6319 0.049 Uiso 1 1 calc R U . . .
H23B H 0.4877 0.6366 0.5574 0.049 Uiso 1 1 calc R U . . .
H23C H 0.5782 0.5662 0.5767 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6204(8) 0.6638(6) 0.4810(4) 0.0324(17) Uani 1 1 d . . . . .
H24A H 0.6680 0.6996 0.4639 0.049 Uiso 1 1 calc R U . . .
H24B H 0.6366 0.6052 0.4748 0.049 Uiso 1 1 calc R U . . .
H24C H 0.5461 0.6755 0.4555 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6898(7) 0.8524(5) 0.5274(4) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.6539 0.8407 0.4779 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6747(7) 0.9450(5) 0.5387(4) 0.027(2) Uani 1 1 d . . . . .
H26A H 0.5984 0.9573 0.5290 0.040 Uiso 1 1 calc R U . . .
H26B H 0.7114 0.9595 0.5863 0.040 Uiso 1 1 calc R U . . .
H26C H 0.7047 0.9778 0.5080 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8050(7) 0.8270(6) 0.5410(4) 0.025(2) Uani 1 1 d . . . . .
H27A H 0.8090 0.7670 0.5328 0.038 Uiso 1 1 calc R U . . .
H27B H 0.8371 0.8579 0.5104 0.038 Uiso 1 1 calc R U . . .
H27C H 0.8438 0.8396 0.5887 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4525(7) 0.8028(5) 0.7350(4) 0.020(2) Uani 1 1 d . . . . .
H28 H 0.3760 0.8196 0.7257 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4514(7) 0.7112(5) 0.7175(4) 0.022(2) Uani 1 1 d . . . . .
H29A H 0.4181 0.7037 0.6683 0.033 Uiso 1 1 calc R U . . .
H29B H 0.5249 0.6902 0.7296 0.033 Uiso 1 1 calc R U . . .
H29C H 0.4108 0.6804 0.7431 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5038(7) 0.8176(6) 0.8111(4) 0.026(2) Uani 1 1 d . . . . .
H30A H 0.5033 0.8774 0.8209 0.040 Uiso 1 1 calc R U . . .
H30B H 0.4635 0.7876 0.8375 0.040 Uiso 1 1 calc R U . . .
H30C H 0.5776 0.7973 0.8240 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4837(7) 0.9785(5) 0.7008(4) 0.018(2) Uani 1 1 d . . . . .
H31 H 0.5459 0.9961 0.7397 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4813(7) 1.0356(5) 0.6400(4) 0.019(2) Uani 1 1 d . . . . .
H32A H 0.5458 1.0266 0.6256 0.029 Uiso 1 1 calc R U . . .
H32B H 0.4182 1.0227 0.6019 0.029 Uiso 1 1 calc R U . . .
H32C H 0.4782 1.0940 0.6536 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3836(7) 0.9925(5) 0.7230(4) 0.023(2) Uani 1 1 d . . . . .
H33A H 0.3850 0.9561 0.7619 0.034 Uiso 1 1 calc R U . . .
H33B H 0.3805 1.0509 0.7366 0.034 Uiso 1 1 calc R U . . .
H33C H 0.3205 0.9796 0.6849 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1A O1B 0.60(3) . ?
I1A C3B 0.90(2) . ?
I1A W1 2.7791(7) . ?
C3A I1B 1.056(17) . ?
C3A O1A 1.139(10) . ?
C3A W1 1.986(9) . ?
O1A I1B 0.563(14) . ?
I1B W1 2.963(16) . ?
C3B O1B 1.140(10) . ?
C3B W1 1.986(9) . ?
Pt1 P1 2.227(2) . ?
Pt1 P2 2.233(2) . ?
Pt1 Cl1 2.363(2) . ?
Pt1 Cl2 2.376(2) . ?
W1 C1 2.044(7) . ?
W1 C2 2.075(8) . ?
W1 N3 2.161(6) . ?
W1 N5 2.222(6) . ?
W1 N1 2.260(7) . ?
P1 C1 1.819(8) . ?
P1 C25 1.838(9) . ?
P1 C22 1.843(8) . ?
P2 C2 1.812(8) . ?
P2 C28 1.824(8) . ?
P2 C31 1.856(8) . ?
N1 C5 1.352(10) . ?
N1 N2 1.378(9) . ?
N2 C7 1.340(10) . ?
N2 B1 1.521(11) . ?
N3 C11 1.357(9) . ?
N3 N4 1.379(8) . ?
N4 C13 1.350(10) . ?
N4 B1 1.531(11) . ?
N5 C17 1.379(9) . ?
N5 N6 1.386(8) . ?
N6 C19 1.370(10) . ?
N6 B1 1.542(10) . ?
B1 H1 1.0000 . ?
C1 C2 1.334(10) . ?
C4 C5 1.499(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.394(11) . ?
C6 C7 1.377(11) . ?
C6 C9 1.472(11) . ?
C7 C8 1.486(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.481(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(11) . ?
C12 C13 1.384(11) . ?
C12 C15 1.482(11) . ?
C13 C14 1.491(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.491(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.383(11) . ?
C18 C19 1.385(11) . ?
C18 C21 1.506(11) . ?
C19 C20 1.481(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.527(11) . ?
C22 C23 1.538(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.507(11) . ?
C25 C26 1.524(12) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.510(11) . ?
C28 C30 1.523(11) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.519(11) . ?
C31 C32 1.535(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
O1B I1A C3B 96(4) . . ?
O1B I1A W1 120(3) . . ?
C3B I1A W1 23.8(19) . . ?
I1B C3A O1A 29.4(8) . . ?
I1B C3A W1 152.6(11) . . ?
O1A C3A W1 177.9(8) . . ?
I1B O1A C3A 67.1(19) . . ?
O1A I1B C3A 84(2) . . ?
O1A I1B W1 101(2) . . ?
C3A I1B W1 18.0(8) . . ?
I1A C3B O1B 32(2) . . ?
I1A C3B W1 146(3) . . ?
O1B C3B W1 177(2) . . ?
I1A O1B C3B 52(2) . . ?
P1 Pt1 P2 89.44(8) . . ?
P1 Pt1 Cl1 90.56(8) . . ?
P2 Pt1 Cl1 176.68(8) . . ?
P1 Pt1 Cl2 175.91(8) . . ?
P2 Pt1 Cl2 89.09(8) . . ?
Cl1 Pt1 Cl2 91.12(7) . . ?
C3A W1 C3B 75.4(11) . . ?
C3A W1 C1 109.4(3) . . ?
C3B W1 C1 106.4(11) . . ?
C3A W1 C2 71.9(3) . . ?
C3B W1 C2 92.6(11) . . ?
C1 W1 C2 37.8(3) . . ?
C3A W1 N3 92.1(3) . . ?
C3B W1 N3 159.4(11) . . ?
C1 W1 N3 93.1(3) . . ?
C2 W1 N3 99.1(3) . . ?
C3A W1 N5 87.6(3) . . ?
C3B W1 N5 86.7(11) . . ?
C1 W1 N5 160.5(3) . . ?
C2 W1 N5 158.9(3) . . ?
N3 W1 N5 76.2(2) . . ?
C3A W1 N1 165.9(3) . . ?
C3B W1 N1 97.6(10) . . ?
C1 W1 N1 84.2(3) . . ?
C2 W1 N1 121.2(3) . . ?
N3 W1 N1 90.8(2) . . ?
N5 W1 N1 79.7(2) . . ?
C3A W1 I1A 86.0(3) . . ?
C3B W1 I1A 10.6(10) . . ?
C1 W1 I1A 104.2(2) . . ?
C2 W1 I1A 97.0(2) . . ?
N3 W1 I1A 162.25(17) . . ?
N5 W1 I1A 86.06(16) . . ?
N1 W1 I1A 87.07(16) . . ?
C3A W1 I1B 9.4(4) . . ?
C3B W1 I1B 79.5(11) . . ?
C1 W1 I1B 116.8(4) . . ?
C2 W1 I1B 79.9(4) . . ?
N3 W1 I1B 85.8(3) . . ?
N5 W1 I1B 79.3(3) . . ?
N1 W1 I1B 158.9(4) . . ?
I1A W1 I1B 89.8(3) . . ?
C1 P1 C25 104.3(4) . . ?
C1 P1 C22 107.6(4) . . ?
C25 P1 C22 105.7(4) . . ?
C1 P1 Pt1 105.3(3) . . ?
C25 P1 Pt1 116.0(3) . . ?
C22 P1 Pt1 117.0(3) . . ?
C2 P2 C28 105.9(4) . . ?
C2 P2 C31 108.0(4) . . ?
C28 P2 C31 106.9(4) . . ?
C2 P2 Pt1 105.2(2) . . ?
C28 P2 Pt1 113.7(3) . . ?
C31 P2 Pt1 116.5(3) . . ?
C5 N1 N2 105.6(6) . . ?
C5 N1 W1 135.3(5) . . ?
N2 N1 W1 118.9(5) . . ?
C7 N2 N1 110.0(6) . . ?
C7 N2 B1 130.1(7) . . ?
N1 N2 B1 119.3(6) . . ?
C11 N3 N4 106.1(6) . . ?
C11 N3 W1 134.8(5) . . ?
N4 N3 W1 118.5(5) . . ?
C13 N4 N3 109.7(6) . . ?
C13 N4 B1 128.0(7) . . ?
N3 N4 B1 118.7(6) . . ?
C17 N5 N6 105.7(6) . . ?
C17 N5 W1 137.0(5) . . ?
N6 N5 W1 117.2(4) . . ?
C19 N6 N5 109.7(6) . . ?
C19 N6 B1 127.8(7) . . ?
N5 N6 B1 122.4(6) . . ?
N2 B1 N4 109.2(7) . . ?
N2 B1 N6 107.9(6) . . ?
N4 B1 N6 108.3(7) . . ?
N2 B1 H1 110.5 . . ?
N4 B1 H1 110.5 . . ?
N6 B1 H1 110.5 . . ?
C2 C1 P1 119.3(6) . . ?
C2 C1 W1 72.4(5) . . ?
P1 C1 W1 166.5(5) . . ?
C1 C2 P2 119.6(6) . . ?
C1 C2 W1 69.9(5) . . ?
P2 C2 W1 169.3(4) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.4(7) . . ?
N1 C5 C4 125.8(7) . . ?
C6 C5 C4 123.7(8) . . ?
C7 C6 C5 105.1(7) . . ?
C7 C6 C9 128.2(8) . . ?
C5 C6 C9 126.7(8) . . ?
N2 C7 C6 108.8(7) . . ?
N2 C7 C8 121.9(7) . . ?
C6 C7 C8 129.3(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.1(7) . . ?
N3 C11 C10 123.4(7) . . ?
C12 C11 C10 126.5(7) . . ?
C13 C12 C11 105.8(7) . . ?
C13 C12 C15 127.1(8) . . ?
C11 C12 C15 127.1(8) . . ?
N4 C13 C12 108.3(7) . . ?
N4 C13 C14 122.5(7) . . ?
C12 C13 C14 129.1(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 109.9(7) . . ?
N5 C17 C16 124.0(7) . . ?
C18 C17 C16 125.9(8) . . ?
C17 C18 C19 106.8(7) . . ?
C17 C18 C21 126.8(8) . . ?
C19 C18 C21 126.4(8) . . ?
N6 C19 C18 107.8(7) . . ?
N6 C19 C20 122.7(7) . . ?
C18 C19 C20 129.5(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.0(7) . . ?
C24 C22 P1 114.3(6) . . ?
C23 C22 P1 110.6(6) . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
P1 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 113.7(7) . . ?
C27 C25 P1 112.9(6) . . ?
C26 C25 P1 109.1(6) . . ?
C27 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
P1 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 111.4(7) . . ?
C29 C28 P2 113.3(6) . . ?
C30 C28 P2 113.4(6) . . ?
C29 C28 H28 106.0 . . ?
C30 C28 H28 106.0 . . ?
P2 C28 H28 106.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 109.4(7) . . ?
C33 C31 P2 114.9(6) . . ?
C32 C31 P2 110.5(6) . . ?
C33 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
P2 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C3A O1A I1B_b W1 0.4(5) . . . . ?
W1 C3A I1B O1A 178.7(17) . . . . ?
O1A C3A I1B W1 -178.7(17) . . . . ?
W1 I1A C3B O1B -177(6) . . . . ?
O1B I1A C3B W1 177(6) . . . . ?
W1 I1A O1B C3B 2(3) . . . . ?
C5 N1 N2 C7 -0.2(8) . . . . ?
W1 N1 N2 C7 -175.0(5) . . . . ?
C5 N1 N2 B1 -172.1(7) . . . . ?
W1 N1 N2 B1 13.1(9) . . . . ?
C11 N3 N4 C13 -2.7(8) . . . . ?
W1 N3 N4 C13 169.3(5) . . . . ?
C11 N3 N4 B1 157.9(7) . . . . ?
W1 N3 N4 B1 -30.1(8) . . . . ?
C17 N5 N6 C19 1.6(8) . . . . ?
W1 N5 N6 C19 -176.4(5) . . . . ?
C17 N5 N6 B1 179.9(7) . . . . ?
W1 N5 N6 B1 1.9(8) . . . . ?
C7 N2 B1 N4 124.3(8) . . . . ?
N1 N2 B1 N4 -65.6(9) . . . . ?
C7 N2 B1 N6 -118.2(8) . . . . ?
N1 N2 B1 N6 51.8(9) . . . . ?
C13 N4 B1 N2 -125.6(8) . . . . ?
N3 N4 B1 N2 77.8(8) . . . . ?
C13 N4 B1 N6 117.2(8) . . . . ?
N3 N4 B1 N6 -39.4(9) . . . . ?
C19 N6 B1 N2 115.3(8) . . . . ?
N5 N6 B1 N2 -62.7(9) . . . . ?
C19 N6 B1 N4 -126.6(8) . . . . ?
N5 N6 B1 N4 55.4(9) . . . . ?
C25 P1 C1 C2 114.2(7) . . . . ?
C22 P1 C1 C2 -133.8(6) . . . . ?
Pt1 P1 C1 C2 -8.4(7) . . . . ?
C25 P1 C1 W1 -33.7(19) . . . . ?
C22 P1 C1 W1 78.3(18) . . . . ?
Pt1 P1 C1 W1 -156.2(17) . . . . ?
P1 C1 C2 P2 13.0(9) . . . . ?
W1 C1 C2 P2 -174.5(6) . . . . ?
P1 C1 C2 W1 -172.5(6) . . . . ?
C28 P2 C2 C1 110.0(7) . . . . ?
C31 P2 C2 C1 -135.8(6) . . . . ?
Pt1 P2 C2 C1 -10.7(7) . . . . ?
C28 P2 C2 W1 -41(2) . . . . ?
C31 P2 C2 W1 73(2) . . . . ?
Pt1 P2 C2 W1 -162(2) . . . . ?
N2 N1 C5 C6 -0.9(8) . . . . ?
W1 N1 C5 C6 172.7(6) . . . . ?
N2 N1 C5 C4 176.4(7) . . . . ?
W1 N1 C5 C4 -10.1(12) . . . . ?
N1 C5 C6 C7 1.6(9) . . . . ?
C4 C5 C6 C7 -175.8(7) . . . . ?
N1 C5 C6 C9 179.5(8) . . . . ?
C4 C5 C6 C9 2.2(13) . . . . ?
N1 N2 C7 C6 1.2(9) . . . . ?
B1 N2 C7 C6 171.9(7) . . . . ?
N1 N2 C7 C8 -179.2(7) . . . . ?
B1 N2 C7 C8 -8.5(13) . . . . ?
C5 C6 C7 N2 -1.6(9) . . . . ?
C9 C6 C7 N2 -179.6(8) . . . . ?
C5 C6 C7 C8 178.8(8) . . . . ?
C9 C6 C7 C8 0.9(15) . . . . ?
N4 N3 C11 C12 2.5(9) . . . . ?
W1 N3 C11 C12 -167.7(6) . . . . ?
N4 N3 C11 C10 -175.9(7) . . . . ?
W1 N3 C11 C10 13.9(12) . . . . ?
N3 C11 C12 C13 -1.3(9) . . . . ?
C10 C11 C12 C13 177.0(8) . . . . ?
N3 C11 C12 C15 177.7(8) . . . . ?
C10 C11 C12 C15 -4.0(14) . . . . ?
N3 N4 C13 C12 2.0(9) . . . . ?
B1 N4 C13 C12 -156.3(7) . . . . ?
N3 N4 C13 C14 -174.1(7) . . . . ?
B1 N4 C13 C14 27.6(12) . . . . ?
C11 C12 C13 N4 -0.4(9) . . . . ?
C15 C12 C13 N4 -179.4(8) . . . . ?
C11 C12 C13 C14 175.3(8) . . . . ?
C15 C12 C13 C14 -3.6(15) . . . . ?
N6 N5 C17 C18 -0.1(8) . . . . ?
W1 N5 C17 C18 177.4(6) . . . . ?
N6 N5 C17 C16 174.8(7) . . . . ?
W1 N5 C17 C16 -7.7(12) . . . . ?
N5 C17 C18 C19 -1.5(9) . . . . ?
C16 C17 C18 C19 -176.2(8) . . . . ?
N5 C17 C18 C21 -178.9(8) . . . . ?
C16 C17 C18 C21 6.3(14) . . . . ?
N5 N6 C19 C18 -2.6(9) . . . . ?
B1 N6 C19 C18 179.2(7) . . . . ?
N5 N6 C19 C20 178.8(7) . . . . ?
B1 N6 C19 C20 0.6(12) . . . . ?
C17 C18 C19 N6 2.4(9) . . . . ?
C21 C18 C19 N6 179.9(8) . . . . ?
C17 C18 C19 C20 -179.0(8) . . . . ?
C21 C18 C19 C20 -1.6(14) . . . . ?
C1 P1 C22 C24 -155.5(6) . . . . ?
C25 P1 C22 C24 -44.5(7) . . . . ?
Pt1 P1 C22 C24 86.3(7) . . . . ?
C1 P1 C22 C23 81.1(6) . . . . ?
C25 P1 C22 C23 -167.9(6) . . . . ?
Pt1 P1 C22 C23 -37.1(6) . . . . ?
C1 P1 C25 C27 58.1(7) . . . . ?
C22 P1 C25 C27 -55.2(7) . . . . ?
Pt1 P1 C25 C27 173.5(5) . . . . ?
C1 P1 C25 C26 -69.2(6) . . . . ?
C22 P1 C25 C26 177.5(6) . . . . ?
Pt1 P1 C25 C26 46.1(7) . . . . ?
C2 P2 C28 C29 -73.2(7) . . . . ?
C31 P2 C28 C29 171.8(6) . . . . ?
Pt1 P2 C28 C29 41.8(7) . . . . ?
C2 P2 C28 C30 55.1(7) . . . . ?
C31 P2 C28 C30 -59.9(7) . . . . ?
Pt1 P2 C28 C30 170.0(5) . . . . ?
C2 P2 C31 C33 -144.9(6) . . . . ?
C28 P2 C31 C33 -31.3(7) . . . . ?
Pt1 P2 C31 C33 97.1(6) . . . . ?
C2 P2 C31 C32 90.8(6) . . . . ?
C28 P2 C31 C32 -155.6(6) . . . . ?
Pt1 P2 C31 C32 -27.2(7) . . . . ?

_refine_diff_density_max         1.531
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.329

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kh_sd23
_database_code_depnum_ccdc_archive 'CCDC 1541343'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
syn-{μ-(diisopropylphosphanyl)(diphenylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[dichlorido-κ2-P,P?-platinum(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H52 B Cl2 I N6 O P2 Pt W, 2(C H2 Cl2)'
_chemical_formula_sum            'C40.92 H55.88 B Cl5.89 I N6 O P2 Pt W'
_chemical_formula_weight         1435.10


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'
B B 0.0013 0.0007 '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'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================

# CRYSTAL DATA


_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   14.5361(6)
_cell_length_b                   25.7551(10)
_cell_length_c                   15.0081(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.980(2)
_cell_angle_gamma                90
_cell_volume                     5050.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      32.63

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.074
_shelx_estimated_absorpt_T_min   0.281
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90447
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18268
_reflns_number_gt                15563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
  All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+4.6052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18268
_refine_ls_number_parameters     583
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.79309(2) 0.09855(2) 0.63625(2) 0.01110(2) Uani 1 1 d . . . . .
Pt1 Pt 0.63111(2) 0.16570(2) 0.85438(2) 0.01496(2) Uani 1 1 d . . . . .
I1 I 0.78542(2) -0.00833(2) 0.65847(2) 0.01727(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70003(5) 0.20863(3) 1.00888(5) 0.02714(15) Uani 1 1 d . . . . .
Cl2 Cl 0.46999(5) 0.15668(3) 0.85547(5) 0.02611(14) Uani 1 1 d . . . . .
P1 P 0.78374(5) 0.16964(2) 0.85545(5) 0.01289(11) Uani 1 1 d . . . . .
P2 P 0.57137(5) 0.12615(2) 0.70709(5) 0.01395(12) Uani 1 1 d . . . . .
O1 O 0.57775(15) 0.09611(7) 0.45358(15) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.95656(15) 0.09249(8) 0.74676(16) 0.0149(4) Uani 1 1 d . . . . .
N2 N 1.03203(15) 0.11332(8) 0.72676(16) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.85574(15) 0.07891(8) 0.52839(16) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.95032(16) 0.09859(8) 0.54525(16) 0.0171(4) Uani 1 1 d . . . . .
N5 N 0.82941(16) 0.17312(8) 0.59664(16) 0.0146(4) Uani 1 1 d . . . . .
N6 N 0.92710(16) 0.18364(8) 0.61035(17) 0.0168(4) Uani 1 1 d . . . . .
B1 B 1.0037(2) 0.13898(11) 0.6271(2) 0.0176(5) Uani 1 1 d . . . . .
H1 H 1.0665 0.1524 0.6234 0.021 Uiso 1 1 calc R U . . .
C1 C 0.77537(17) 0.13153(9) 0.75140(17) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.68253(17) 0.12042(9) 0.68121(17) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.65703(19) 0.09622(9) 0.51971(19) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.9517(2) 0.04104(10) 0.88800(19) 0.0193(5) Uani 1 1 d . . . . .
H4A H 1.0031 0.0272 0.9511 0.029 Uiso 1 1 calc R U . . .
H4B H 0.9069 0.0653 0.9007 0.029 Uiso 1 1 calc R U . . .
H4C H 0.9108 0.0124 0.8466 0.029 Uiso 1 1 calc R U . . .
C5 C 1.00372(18) 0.06861(9) 0.83595(18) 0.0156(5) Uani 1 1 d . . . . .
C6 C 1.11047(19) 0.07373(10) 0.87211(19) 0.0200(5) Uani 1 1 d . . . . .
C7 C 1.12518(18) 0.10166(10) 0.8012(2) 0.0201(5) Uani 1 1 d . . . . .
C8 C 1.2225(2) 0.11608(13) 0.7961(2) 0.0291(7) Uani 1 1 d . . . . .
H8A H 1.2810 0.1044 0.8565 0.044 Uiso 1 1 calc R U . . .
H8B H 1.2246 0.0994 0.7383 0.044 Uiso 1 1 calc R U . . .
H8C H 1.2256 0.1539 0.7902 0.044 Uiso 1 1 calc R U . . .
C9 C 1.1889(2) 0.05243(12) 0.9688(2) 0.0306(7) Uani 1 1 d . . . . .
H9A H 1.1543 0.0343 1.0030 0.046 Uiso 1 1 calc R U . . .
H9B H 1.2337 0.0281 0.9562 0.046 Uiso 1 1 calc R U . . .
H9C H 1.2299 0.0810 1.0104 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7261(2) 0.02081(11) 0.3991(2) 0.0223(5) Uani 1 1 d . . . . .
H10A H 0.7227 0.0006 0.3424 0.033 Uiso 1 1 calc R U . . .
H10B H 0.7182 -0.0025 0.4469 0.033 Uiso 1 1 calc R U . . .
H10C H 0.6711 0.0467 0.3762 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8273(2) 0.04774(9) 0.44751(18) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.9037(2) 0.04648(10) 0.4158(2) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.9800(2) 0.07940(10) 0.4788(2) 0.0191(5) Uani 1 1 d . . . . .
C14 C 1.0805(2) 0.09228(13) 0.4798(2) 0.0288(6) Uani 1 1 d . . . . .
H14A H 1.0866 0.0742 0.4252 0.043 Uiso 1 1 calc R U . . .
H14B H 1.0849 0.1298 0.4719 0.043 Uiso 1 1 calc R U . . .
H14C H 1.1360 0.0813 0.5430 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9036(2) 0.01681(12) 0.3299(2) 0.0266(6) Uani 1 1 d . . . . .
H15A H 0.9677 0.0233 0.3251 0.040 Uiso 1 1 calc R U . . .
H15B H 0.8972 -0.0204 0.3398 0.040 Uiso 1 1 calc R U . . .
H15C H 0.8457 0.0281 0.2686 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6641(2) 0.22206(11) 0.5355(3) 0.0297(7) Uani 1 1 d . . . . .
H16A H 0.6406 0.2569 0.5093 0.045 Uiso 1 1 calc R U . . .
H16B H 0.6242 0.1961 0.4859 0.045 Uiso 1 1 calc R U . . .
H16C H 0.6550 0.2168 0.5958 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7741(2) 0.21657(10) 0.55916(19) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.8357(2) 0.25510(10) 0.5494(2) 0.0219(5) Uani 1 1 d . . . . .
C19 C 0.9314(2) 0.23282(10) 0.5804(2) 0.0221(5) Uani 1 1 d . . . . .
C20 C 1.0263(3) 0.25603(12) 0.5830(3) 0.0361(8) Uani 1 1 d . . . . .
H20A H 1.0124 0.2918 0.5582 0.054 Uiso 1 1 calc R U . . .
H20B H 1.0801 0.2561 0.6513 0.054 Uiso 1 1 calc R U . . .
H20C H 1.0488 0.2355 0.5411 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8052(3) 0.30953(12) 0.5139(3) 0.0365(8) Uani 1 1 d . . . . .
H21A H 0.7325 0.3145 0.4969 0.055 Uiso 1 1 calc R U . . .
H21B H 0.8462 0.3339 0.5665 0.055 Uiso 1 1 calc R U . . .
H21C H 0.8168 0.3158 0.4553 0.055 Uiso 1 1 calc R U . . .
C22 C 0.88732(19) 0.14660(9) 0.96920(18) 0.0169(5) Uani 1 1 d . . . . .
C23 C 0.9881(2) 0.16277(10) 0.9997(2) 0.0238(6) Uani 1 1 d . . . . .
H23 H 1.0048 0.1861 0.9599 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0642(2) 0.14462(11) 1.0887(2) 0.0343(8) Uani 1 1 d . . . . .
H24 H 1.1330 0.1554 1.1096 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0402(3) 0.11124(12) 1.1467(2) 0.0359(8) Uani 1 1 d . . . . .
H25 H 1.0926 0.0993 1.2077 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9406(3) 0.09485(13) 1.1171(2) 0.0343(8) Uani 1 1 d . . . . .
H26 H 0.9246 0.0716 1.1574 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8640(2) 0.11262(11) 1.0279(2) 0.0252(6) Uani 1 1 d . . . . .
H27 H 0.7954 0.1014 1.0071 0.030 Uiso 1 1 calc R U . . .
C28 C 0.82087(19) 0.23326(9) 0.83038(18) 0.0166(5) Uani 1 1 d . . . . .
C29 C 0.7710(2) 0.27725(10) 0.8432(2) 0.0244(6) Uani 1 1 d . . . . .
H29 H 0.7166 0.2735 0.8616 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8020(3) 0.32635(11) 0.8288(2) 0.0345(8) Uani 1 1 d . . . . .
H30 H 0.7688 0.3562 0.8381 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8797(3) 0.33221(12) 0.8014(2) 0.0369(9) Uani 1 1 d . . . . .
H31 H 0.9000 0.3660 0.7917 0.044 Uiso 1 1 calc R U . . .
C32 C 0.9289(3) 0.28883(13) 0.7876(2) 0.0334(7) Uani 1 1 d . . . . .
H32 H 0.9831 0.2930 0.7689 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8987(2) 0.23921(11) 0.8013(2) 0.0236(6) Uani 1 1 d . . . . .
H33 H 0.9314 0.2095 0.7906 0.028 Uiso 1 1 calc R U . . .
C34 C 0.5320(2) 0.05880(10) 0.7101(2) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.4672 0.0600 0.7180 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6120(2) 0.03053(11) 0.8010(2) 0.0281(6) Uani 1 1 d . . . . .
H35A H 0.6249 0.0505 0.8610 0.042 Uiso 1 1 calc R U . . .
H35B H 0.5865 -0.0041 0.8059 0.042 Uiso 1 1 calc R U . . .
H35C H 0.6758 0.0271 0.7942 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5088(2) 0.02952(12) 0.6143(2) 0.0273(6) Uani 1 1 d . . . . .
H36A H 0.4575 0.0487 0.5581 0.041 Uiso 1 1 calc R U . . .
H36B H 0.5716 0.0261 0.6058 0.041 Uiso 1 1 calc R U . . .
H36C H 0.4823 -0.0051 0.6175 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4659(2) 0.15958(11) 0.6041(2) 0.0212(5) Uani 1 1 d . . . . .
H37 H 0.4733 0.1531 0.5419 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4731(2) 0.21851(11) 0.6234(2) 0.0293(6) Uani 1 1 d . . . . .
H38A H 0.5408 0.2310 0.6337 0.044 Uiso 1 1 calc R U . . .
H38B H 0.4202 0.2363 0.5662 0.044 Uiso 1 1 calc R U . . .
H38C H 0.4630 0.2258 0.6826 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3597(2) 0.14052(13) 0.5882(2) 0.0307(7) Uani 1 1 d . . . . .
H39A H 0.3546 0.1030 0.5759 0.046 Uiso 1 1 calc R U . . .
H39B H 0.3498 0.1479 0.6474 0.046 Uiso 1 1 calc R U . . .
H39C H 0.3070 0.1584 0.5310 0.046 Uiso 1 1 calc R U . . .
C40A C 0.8283(8) 0.2152(4) 0.2804(9) 0.045(2) Uani 0.522(11) 1 d D . P A 1
H40A H 0.7911 0.2182 0.2073 0.053 Uiso 0.522(11) 1 calc R U P A 1
H40B H 0.8362 0.2506 0.3089 0.053 Uiso 0.522(11) 1 calc R U P A 1
Cl3A Cl 0.9500(8) 0.1877(2) 0.3134(5) 0.0792(13) Uani 0.522(11) 1 d D . P A 1
Cl4A Cl 0.7552(8) 0.1752(3) 0.3260(7) 0.0667(13) Uani 0.522(11) 1 d D . P A 1
C40B C 0.8383(14) 0.2242(6) 0.2997(15) 0.045(2) Uani 0.359(9) 1 d D . P B 2
H40C H 0.8061 0.2479 0.2422 0.053 Uiso 0.359(9) 1 calc R U P B 2
H40D H 0.8800 0.2452 0.3592 0.053 Uiso 0.359(9) 1 calc R U P B 2
Cl3B Cl 0.9154(9) 0.1777(3) 0.2776(7) 0.0792(13) Uani 0.359(9) 1 d D . P B 2
Cl4B Cl 0.7404(11) 0.1877(5) 0.3189(10) 0.0667(13) Uani 0.359(9) 1 d D . P B 2
C40C C 0.810(3) 0.1660(13) 0.283(3) 0.045(2) Uani 0.077(4) 1 d D . P C 3
H40E H 0.8120 0.1315 0.3127 0.053 Uiso 0.077(4) 1 calc R U P C 3
H40F H 0.7830 0.1616 0.2104 0.053 Uiso 0.077(4) 1 calc R U P C 3
Cl3C Cl 0.935(2) 0.1924(11) 0.332(3) 0.0792(13) Uani 0.077(4) 1 d D . P C 3
Cl4C Cl 0.7267(15) 0.2092(9) 0.3105(12) 0.0667(13) Uani 0.077(4) 1 d D . P C 3
C41A C 1.1029(6) 0.4014(2) 0.6012(7) 0.0437(18) Uani 0.737(18) 1 d D . P D 1
H41A H 1.1606 0.3776 0.6381 0.052 Uiso 0.737(18) 1 calc R U P D 1
H41B H 1.0631 0.3864 0.5344 0.052 Uiso 0.737(18) 1 calc R U P D 1
Cl5A Cl 1.0241(4) 0.40395(17) 0.6623(4) 0.0519(7) Uani 0.737(18) 1 d D . P D 1
Cl6A Cl 1.1530(5) 0.46129(13) 0.5881(3) 0.0610(9) Uani 0.737(18) 1 d D . P D 1
C41B C 1.115(3) 0.4032(14) 0.628(4) 0.0437(18) Uani 0.122(19) 1 d D . P E 2
H41C H 1.1762 0.3975 0.6913 0.052 Uiso 0.122(19) 1 calc R U P E 2
H41D H 1.1139 0.3762 0.5802 0.052 Uiso 0.122(19) 1 calc R U P E 2
Cl5B Cl 1.004(2) 0.3992(11) 0.646(2) 0.0519(7) Uani 0.122(19) 1 d D . P E 2
Cl6B Cl 1.120(2) 0.4649(10) 0.5815(19) 0.0610(9) Uani 0.122(19) 1 d D . P E 2
C41C C 1.066(3) 0.4205(11) 0.558(3) 0.0437(18) Uani 0.126(6) 1 d D . P F 3
H41E H 1.0233 0.4220 0.4859 0.052 Uiso 0.126(6) 1 calc R U P F 3
H41F H 1.1166 0.3919 0.5741 0.052 Uiso 0.126(6) 1 calc R U P F 3
Cl6C Cl 1.1260(11) 0.4802(6) 0.6056(11) 0.0610(9) Uani 0.126(6) 1 d D . P F 3
Cl5C Cl 0.9975(10) 0.4153(5) 0.6199(12) 0.0519(7) Uani 0.126(6) 1 d . . P F 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.986(2) . ?
W1 C1 2.041(2) . ?
W1 C2 2.075(2) . ?
W1 N5 2.144(2) . ?
W1 N1 2.2291(19) . ?
W1 N3 2.235(2) . ?
W1 I1 2.7810(2) . ?
Pt1 P1 2.2139(7) . ?
Pt1 P2 2.2352(6) . ?
Pt1 Cl1 2.3597(7) . ?
Pt1 Cl2 2.3608(7) . ?
P1 C1 1.803(3) . ?
P1 C22 1.812(2) . ?
P1 C28 1.815(3) . ?
P2 C2 1.826(3) . ?
P2 C34 1.833(3) . ?
P2 C37 1.845(3) . ?
O1 C3 1.145(3) . ?
N1 C5 1.355(3) . ?
N1 N2 1.367(3) . ?
N2 C7 1.359(3) . ?
N2 B1 1.518(4) . ?
N3 C11 1.360(3) . ?
N3 N4 1.381(3) . ?
N4 C13 1.342(3) . ?
N4 B1 1.535(4) . ?
N5 C17 1.349(3) . ?
N5 N6 1.370(3) . ?
N6 C19 1.354(3) . ?
N6 B1 1.543(4) . ?
B1 H1 1.0000 . ?
C1 C2 1.329(3) . ?
C4 C5 1.485(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.408(4) . ?
C6 C7 1.377(4) . ?
C6 C9 1.503(4) . ?
C7 C8 1.496(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.496(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.386(4) . ?
C12 C13 1.388(4) . ?
C12 C15 1.497(4) . ?
C13 C14 1.492(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.485(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(4) . ?
C18 C19 1.383(4) . ?
C18 C21 1.496(4) . ?
C19 C20 1.488(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.385(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.389(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.525(4) . ?
C34 C35 1.534(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.534(4) . ?
C37 C38 1.540(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A Cl3A 1.764(10) . ?
C40A Cl4A 1.816(10) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B Cl3B 1.768(13) . ?
C40B Cl4B 1.830(13) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40C Cl3C 1.775(18) . ?
C40C Cl4C 1.821(17) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41A Cl6A 1.752(6) . ?
C41A Cl5A 1.755(6) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41B Cl6B 1.749(19) . ?
C41B Cl5B 1.758(18) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41C Cl5C 1.64(4) . ?
C41C Cl6C 1.754(18) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?

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
C3 W1 C1 108.18(10) . . ?
C3 W1 C2 71.35(10) . . ?
C1 W1 C2 37.68(9) . . ?
C3 W1 N5 93.10(9) . . ?
C1 W1 N5 89.98(9) . . ?
C2 W1 N5 99.61(9) . . ?
C3 W1 N1 168.23(10) . . ?
C1 W1 N1 83.56(9) . . ?
C2 W1 N1 120.14(9) . . ?
N5 W1 N1 87.55(8) . . ?
C3 W1 N3 85.41(9) . . ?
C1 W1 N3 161.81(8) . . ?
C2 W1 N3 156.37(8) . . ?
N5 W1 N3 76.94(8) . . ?
N1 W1 N3 83.30(8) . . ?
C3 W1 I1 89.93(7) . . ?
C1 W1 I1 106.49(6) . . ?
C2 W1 I1 98.76(6) . . ?
N5 W1 I1 161.39(6) . . ?
N1 W1 I1 85.82(5) . . ?
N3 W1 I1 85.03(5) . . ?
P1 Pt1 P2 88.97(2) . . ?
P1 Pt1 Cl1 88.77(2) . . ?
P2 Pt1 Cl1 177.64(3) . . ?
P1 Pt1 Cl2 176.90(2) . . ?
P2 Pt1 Cl2 90.30(2) . . ?
Cl1 Pt1 Cl2 91.99(2) . . ?
C1 P1 C22 110.53(11) . . ?
C1 P1 C28 103.01(12) . . ?
C22 P1 C28 106.93(11) . . ?
C1 P1 Pt1 106.35(8) . . ?
C22 P1 Pt1 114.11(10) . . ?
C28 P1 Pt1 115.34(9) . . ?
C2 P2 C34 104.11(12) . . ?
C2 P2 C37 110.36(12) . . ?
C34 P2 C37 107.97(12) . . ?
C2 P2 Pt1 104.51(8) . . ?
C34 P2 Pt1 113.37(10) . . ?
C37 P2 Pt1 115.84(10) . . ?
C5 N1 N2 106.7(2) . . ?
C5 N1 W1 132.84(18) . . ?
N2 N1 W1 120.36(15) . . ?
C7 N2 N1 109.8(2) . . ?
C7 N2 B1 130.4(2) . . ?
N1 N2 B1 119.33(19) . . ?
C11 N3 N4 105.6(2) . . ?
C11 N3 W1 135.99(18) . . ?
N4 N3 W1 118.23(15) . . ?
C13 N4 N3 110.3(2) . . ?
C13 N4 B1 129.0(2) . . ?
N3 N4 B1 120.6(2) . . ?
C17 N5 N6 106.7(2) . . ?
C17 N5 W1 133.22(18) . . ?
N6 N5 W1 120.05(15) . . ?
C19 N6 N5 109.3(2) . . ?
C19 N6 B1 128.0(2) . . ?
N5 N6 B1 120.2(2) . . ?
N2 B1 N4 108.5(2) . . ?
N2 B1 N6 110.5(2) . . ?
N4 B1 N6 107.4(2) . . ?
N2 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
N6 B1 H1 110.2 . . ?
C2 C1 P1 117.60(19) . . ?
C2 C1 W1 72.56(15) . . ?
P1 C1 W1 167.03(14) . . ?
C1 C2 P2 120.00(19) . . ?
C1 C2 W1 69.76(15) . . ?
P2 C2 W1 167.12(13) . . ?
O1 C3 W1 178.0(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 109.5(2) . . ?
N1 C5 C4 125.7(2) . . ?
C6 C5 C4 124.9(2) . . ?
C7 C6 C5 105.6(2) . . ?
C7 C6 C9 128.9(3) . . ?
C5 C6 C9 125.4(3) . . ?
N2 C7 C6 108.3(2) . . ?
N2 C7 C8 121.8(3) . . ?
C6 C7 C8 129.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.2(2) . . ?
N3 C11 C10 123.8(2) . . ?
C12 C11 C10 126.0(2) . . ?
C11 C12 C13 105.8(2) . . ?
C11 C12 C15 127.5(3) . . ?
C13 C12 C15 126.7(3) . . ?
N4 C13 C12 108.1(2) . . ?
N4 C13 C14 122.9(2) . . ?
C12 C13 C14 129.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 110.1(2) . . ?
N5 C17 C16 124.2(2) . . ?
C18 C17 C16 125.7(2) . . ?
C19 C18 C17 105.6(2) . . ?
C19 C18 C21 127.3(3) . . ?
C17 C18 C21 127.1(3) . . ?
N6 C19 C18 108.3(2) . . ?
N6 C19 C20 122.9(3) . . ?
C18 C19 C20 128.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.7(2) . . ?
C27 C22 P1 118.2(2) . . ?
C23 C22 P1 122.1(2) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.2(3) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C33 C28 C29 119.7(2) . . ?
C33 C28 P1 121.5(2) . . ?
C29 C28 P1 118.8(2) . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.0(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C36 C34 C35 111.9(2) . . ?
C36 C34 P2 112.8(2) . . ?
C35 C34 P2 110.37(18) . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
P2 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 109.0(2) . . ?
C39 C37 P2 113.0(2) . . ?
C38 C37 P2 109.84(19) . . ?
C39 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
P2 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl3A C40A Cl4A 110.2(8) . . ?
Cl3A C40A H40A 109.6 . . ?
Cl4A C40A H40A 109.6 . . ?
Cl3A C40A H40B 109.6 . . ?
Cl4A C40A H40B 109.6 . . ?
H40A C40A H40B 108.1 . . ?
Cl3B C40B Cl4B 106.3(10) . . ?
Cl3B C40B H40C 110.5 . . ?
Cl4B C40B H40C 110.5 . . ?
Cl3B C40B H40D 110.5 . . ?
Cl4B C40B H40D 110.5 . . ?
H40C C40B H40D 108.7 . . ?
Cl3C C40C Cl4C 109.8(15) . . ?
Cl3C C40C H40E 109.7 . . ?
Cl4C C40C H40E 109.7 . . ?
Cl3C C40C H40F 109.7 . . ?
Cl4C C40C H40F 109.7 . . ?
H40E C40C H40F 108.2 . . ?
Cl6A C41A Cl5A 115.1(4) . . ?
Cl6A C41A H41A 108.5 . . ?
Cl5A C41A H41A 108.5 . . ?
Cl6A C41A H41B 108.5 . . ?
Cl5A C41A H41B 108.5 . . ?
H41A C41A H41B 107.5 . . ?
Cl6B C41B Cl5B 108.2(18) . . ?
Cl6B C41B H41C 110.1 . . ?
Cl5B C41B H41C 110.1 . . ?
Cl6B C41B H41D 110.1 . . ?
Cl5B C41B H41D 110.1 . . ?
H41C C41B H41D 108.4 . . ?
Cl5C C41C Cl6C 99.2(16) . . ?
Cl5C C41C H41E 111.9 . . ?
Cl6C C41C H41E 111.9 . . ?
Cl5C C41C H41F 111.9 . . ?
Cl6C C41C H41F 111.9 . . ?
H41E C41C H41F 109.6 . . ?

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
C5 N1 N2 C7 1.4(3) . . . . ?
W1 N1 N2 C7 -175.61(16) . . . . ?
C5 N1 N2 B1 174.9(2) . . . . ?
W1 N1 N2 B1 -2.1(3) . . . . ?
C11 N3 N4 C13 -1.4(3) . . . . ?
W1 N3 N4 C13 174.58(16) . . . . ?
C11 N3 N4 B1 175.5(2) . . . . ?
W1 N3 N4 B1 -8.6(3) . . . . ?
C17 N5 N6 C19 -0.8(3) . . . . ?
W1 N5 N6 C19 -179.81(18) . . . . ?
C17 N5 N6 B1 -164.5(2) . . . . ?
W1 N5 N6 B1 16.5(3) . . . . ?
C7 N2 B1 N4 112.4(3) . . . . ?
N1 N2 B1 N4 -59.6(3) . . . . ?
C7 N2 B1 N6 -130.2(3) . . . . ?
N1 N2 B1 N6 57.9(3) . . . . ?
C13 N4 B1 N2 -117.1(3) . . . . ?
N3 N4 B1 N2 66.7(3) . . . . ?
C13 N4 B1 N6 123.5(3) . . . . ?
N3 N4 B1 N6 -52.7(3) . . . . ?
C19 N6 B1 N2 131.2(3) . . . . ?
N5 N6 B1 N2 -68.4(3) . . . . ?
C19 N6 B1 N4 -110.6(3) . . . . ?
N5 N6 B1 N4 49.8(3) . . . . ?
C22 P1 C1 C2 141.5(2) . . . . ?
C28 P1 C1 C2 -104.5(2) . . . . ?
Pt1 P1 C1 C2 17.2(2) . . . . ?
C22 P1 C1 W1 -78.7(6) . . . . ?
C28 P1 C1 W1 35.2(6) . . . . ?
Pt1 P1 C1 W1 157.0(6) . . . . ?
P1 C1 C2 P2 -18.1(3) . . . . ?
W1 C1 C2 P2 170.69(17) . . . . ?
P1 C1 C2 W1 171.26(17) . . . . ?
C34 P2 C2 C1 -109.6(2) . . . . ?
C37 P2 C2 C1 134.8(2) . . . . ?
Pt1 P2 C2 C1 9.6(2) . . . . ?
C34 P2 C2 W1 27.5(6) . . . . ?
C37 P2 C2 W1 -88.1(6) . . . . ?
Pt1 P2 C2 W1 146.7(6) . . . . ?
N2 N1 C5 C6 -0.9(3) . . . . ?
W1 N1 C5 C6 175.54(17) . . . . ?
N2 N1 C5 C4 179.3(2) . . . . ?
W1 N1 C5 C4 -4.3(4) . . . . ?
N1 C5 C6 C7 0.1(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
N1 C5 C6 C9 -180.0(2) . . . . ?
C4 C5 C6 C9 -0.2(4) . . . . ?
N1 N2 C7 C6 -1.3(3) . . . . ?
B1 N2 C7 C6 -173.9(2) . . . . ?
N1 N2 C7 C8 175.5(2) . . . . ?
B1 N2 C7 C8 2.9(4) . . . . ?
C5 C6 C7 N2 0.7(3) . . . . ?
C9 C6 C7 N2 -179.2(3) . . . . ?
C5 C6 C7 C8 -175.7(3) . . . . ?
C9 C6 C7 C8 4.4(5) . . . . ?
N4 N3 C11 C12 1.8(3) . . . . ?
W1 N3 C11 C12 -173.04(18) . . . . ?
N4 N3 C11 C10 -176.1(2) . . . . ?
W1 N3 C11 C10 9.1(4) . . . . ?
N3 C11 C12 C13 -1.6(3) . . . . ?
C10 C11 C12 C13 176.2(2) . . . . ?
N3 C11 C12 C15 179.7(3) . . . . ?
C10 C11 C12 C15 -2.5(4) . . . . ?
N3 N4 C13 C12 0.4(3) . . . . ?
B1 N4 C13 C12 -176.1(2) . . . . ?
N3 N4 C13 C14 -178.2(2) . . . . ?
B1 N4 C13 C14 5.3(4) . . . . ?
C11 C12 C13 N4 0.7(3) . . . . ?
C15 C12 C13 N4 179.5(3) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C15 C12 C13 C14 -2.1(5) . . . . ?
N6 N5 C17 C18 -0.5(3) . . . . ?
W1 N5 C17 C18 178.40(19) . . . . ?
N6 N5 C17 C16 -178.6(3) . . . . ?
W1 N5 C17 C16 0.3(4) . . . . ?
N5 C17 C18 C19 1.5(3) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
N5 C17 C18 C21 -177.8(3) . . . . ?
C16 C17 C18 C21 0.2(5) . . . . ?
N5 N6 C19 C18 1.7(3) . . . . ?
B1 N6 C19 C18 163.8(3) . . . . ?
N5 N6 C19 C20 -178.3(3) . . . . ?
B1 N6 C19 C20 -16.2(5) . . . . ?
C17 C18 C19 N6 -1.9(3) . . . . ?
C21 C18 C19 N6 177.4(3) . . . . ?
C17 C18 C19 C20 178.1(3) . . . . ?
C21 C18 C19 C20 -2.6(5) . . . . ?
C1 P1 C22 C27 -96.9(2) . . . . ?
C28 P1 C22 C27 151.7(2) . . . . ?
Pt1 P1 C22 C27 22.9(2) . . . . ?
C1 P1 C22 C23 84.4(2) . . . . ?
C28 P1 C22 C23 -27.0(3) . . . . ?
Pt1 P1 C22 C23 -155.8(2) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
P1 C22 C23 C24 178.7(2) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
P1 C22 C27 C26 -178.5(2) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C1 P1 C28 C33 -46.2(2) . . . . ?
C22 P1 C28 C33 70.3(2) . . . . ?
Pt1 P1 C28 C33 -161.63(18) . . . . ?
C1 P1 C28 C29 135.3(2) . . . . ?
C22 P1 C28 C29 -108.1(2) . . . . ?
Pt1 P1 C28 C29 19.9(2) . . . . ?
C33 C28 C29 C30 -1.5(4) . . . . ?
P1 C28 C29 C30 177.0(2) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C29 C28 C33 C32 1.8(4) . . . . ?
P1 C28 C33 C32 -176.7(2) . . . . ?
C31 C32 C33 C28 -1.2(4) . . . . ?
C2 P2 C34 C36 -57.2(2) . . . . ?
C37 P2 C34 C36 60.1(2) . . . . ?
Pt1 P2 C34 C36 -170.20(17) . . . . ?
C2 P2 C34 C35 68.6(2) . . . . ?
C37 P2 C34 C35 -174.0(2) . . . . ?
Pt1 P2 C34 C35 -44.3(2) . . . . ?
C2 P2 C37 C39 147.5(2) . . . . ?
C34 P2 C37 C39 34.3(3) . . . . ?
Pt1 P2 C37 C39 -94.0(2) . . . . ?
C2 P2 C37 C38 -90.5(2) . . . . ?
C34 P2 C37 C38 156.3(2) . . . . ?
Pt1 P2 C37 C38 28.0(2) . . . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.145

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_kh247
_database_code_depnum_ccdc_archive 'CCDC 1541345'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
{μ-Bis(diphenylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[dichlorido-κ2-P,P?-platinum(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H48 B Cl2 I N6 O P2 Pd W, 3(C H2 Cl2)'
_chemical_formula_sum            'C48 H54 B Cl8 I N6 O P2 Pt W'
_chemical_formula_weight         1593.16

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'
B B 0.0013 0.0007 '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'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   15.4421(6)
_cell_length_b                   16.6727(6)
_cell_length_c                   21.7440(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.937(2)
_cell_angle_gamma                90
_cell_volume                     5595.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.585
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101541
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20226
_reflns_number_gt                14460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+6.1944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20226
_refine_ls_number_parameters     651
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.3335(3) 0.2372(2) 0.79000(19) 0.0136(8) Uani 1 1 d . . . . .
H1 H 1.3843 0.2549 0.7661 0.016 Uiso 1 1 calc R U . . .
N1 N 1.29822(19) 0.12685(16) 0.86528(14) 0.0136(6) Uani 1 1 d . . . . .
N2 N 1.35645(18) 0.16052(16) 0.82601(14) 0.0130(6) Uani 1 1 d . . . . .
N3 N 1.18036(18) 0.19211(16) 0.76898(14) 0.0120(6) Uani 1 1 d . . . . .
N4 N 1.25613(18) 0.22191(16) 0.74649(13) 0.0118(6) Uani 1 1 d . . . . .
N5 N 1.24796(18) 0.28762(16) 0.87850(13) 0.0119(6) Uani 1 1 d . . . . .
N6 N 1.31016(18) 0.30196(16) 0.83612(13) 0.0124(6) Uani 1 1 d . . . . .
O1 O 1.19276(18) 0.14493(16) 1.01167(13) 0.0248(6) Uani 1 1 d . . . . .
P1 P 0.99384(6) 0.33899(5) 0.84285(4) 0.01166(18) Uani 1 1 d . . . . .
P2 P 0.97777(6) 0.25166(5) 0.96788(4) 0.01183(18) Uani 1 1 d . . . . .
Cl1 Cl 0.86185(6) 0.48030(5) 0.88382(5) 0.0226(2) Uani 1 1 d . . . . .
Cl2 Cl 0.84954(6) 0.38819(6) 1.01933(4) 0.0237(2) Uani 1 1 d . . . . .
I1 I 1.10626(2) 0.02768(2) 0.84625(2) 0.01903(6) Uani 1 1 d . . . . .
W1 W 1.16692(2) 0.18117(2) 0.87082(2) 0.01036(3) Uani 1 1 d . . . . .
Pt1 Pt 0.92506(2) 0.36560(2) 0.92920(2) 0.01233(3) Uani 1 1 d . . . . .
C1 C 1.0602(2) 0.25168(19) 0.85904(16) 0.0112(7) Uani 1 1 d . . . . .
C2 C 1.0632(2) 0.22361(18) 0.91614(16) 0.0123(7) Uani 1 1 d . . . . .
C3 C 1.0716(2) 0.41114(19) 0.81682(16) 0.0131(7) Uani 1 1 d . . . . .
C4 C 1.1257(2) 0.3904(2) 0.76896(17) 0.0151(7) Uani 1 1 d . . . . .
H4 H 1.1199 0.3396 0.7495 0.018 Uiso 1 1 calc R U . . .
C5 C 1.1877(2) 0.4441(2) 0.74995(17) 0.0178(8) Uani 1 1 d . . . . .
H5 H 1.2240 0.4302 0.7172 0.021 Uiso 1 1 calc R U . . .
C6 C 1.1969(2) 0.5176(2) 0.77845(18) 0.0188(8) Uani 1 1 d . . . . .
H6 H 1.2396 0.5542 0.7652 0.023 Uiso 1 1 calc R U . . .
C7 C 1.1443(2) 0.5384(2) 0.82616(18) 0.0200(8) Uani 1 1 d . . . . .
H7 H 1.1512 0.5890 0.8458 0.024 Uiso 1 1 calc R U . . .
C8 C 1.0810(2) 0.4852(2) 0.84541(17) 0.0173(8) Uani 1 1 d . . . . .
H8 H 1.0446 0.4995 0.8780 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9220(2) 0.3146(2) 0.77829(17) 0.0144(7) Uani 1 1 d . . . . .
C10 C 0.8602(2) 0.2541(2) 0.78503(19) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.8559 0.2278 0.8236 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8057(3) 0.2323(2) 0.7365(2) 0.0255(9) Uani 1 1 d . . . . .
H11 H 0.7639 0.1913 0.7416 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8120(3) 0.2703(2) 0.6805(2) 0.0284(10) Uani 1 1 d . . . . .
H12 H 0.7751 0.2548 0.6467 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8716(3) 0.3306(3) 0.6735(2) 0.0305(10) Uani 1 1 d . . . . .
H13 H 0.8755 0.3567 0.6348 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9256(3) 0.3534(2) 0.72189(18) 0.0217(8) Uani 1 1 d . . . . .
H14 H 0.9656 0.3960 0.7168 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9011(2) 0.17065(19) 0.95589(16) 0.0136(7) Uani 1 1 d . . . . .
C16 C 0.8130(2) 0.1869(2) 0.95366(19) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.7930 0.2398 0.9610 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7543(3) 0.1258(3) 0.9406(2) 0.0309(10) Uani 1 1 d . . . . .
H17 H 0.6939 0.1369 0.9391 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7830(3) 0.0492(3) 0.93003(19) 0.0297(10) Uani 1 1 d . . . . .
H18 H 0.7425 0.0077 0.9208 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8694(3) 0.0324(2) 0.93272(19) 0.0288(10) Uani 1 1 d . . . . .
H19 H 0.8885 -0.0208 0.9256 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9297(3) 0.0922(2) 0.94569(18) 0.0222(9) Uani 1 1 d . . . . .
H20 H 0.9899 0.0800 0.9477 0.027 Uiso 1 1 calc R U . . .
C21 C 1.0146(2) 0.2459(2) 1.04730(16) 0.0135(7) Uani 1 1 d . . . . .
C22 C 1.0113(2) 0.1738(2) 1.08015(17) 0.0169(8) Uani 1 1 d . . . . .
H22 H 0.9867 0.1274 1.0611 0.020 Uiso 1 1 calc R U . . .
C23 C 1.0435(2) 0.1698(2) 1.13998(17) 0.0181(8) Uani 1 1 d . . . . .
H23 H 1.0411 0.1205 1.1618 0.022 Uiso 1 1 calc R U . . .
C24 C 1.0791(2) 0.2366(2) 1.16841(18) 0.0215(8) Uani 1 1 d . . . . .
H24 H 1.1021 0.2332 1.2094 0.026 Uiso 1 1 calc R U . . .
C25 C 1.0812(3) 0.3093(2) 1.13662(18) 0.0212(8) Uani 1 1 d . . . . .
H25 H 1.1048 0.3556 1.1563 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0493(2) 0.3142(2) 1.07698(17) 0.0181(8) Uani 1 1 d . . . . .
H26 H 1.0506 0.3639 1.0557 0.022 Uiso 1 1 calc R U . . .
C27 C 1.1828(2) 0.1565(2) 0.95963(19) 0.0171(8) Uani 1 1 d . . . . .
C28 C 1.3399(2) 0.0642(2) 0.89276(17) 0.0165(8) Uani 1 1 d . . . . .
C29 C 1.4231(2) 0.0578(2) 0.87098(17) 0.0179(8) Uani 1 1 d . . . . .
C30 C 1.4310(2) 0.1191(2) 0.82962(17) 0.0171(8) Uani 1 1 d . . . . .
C31 C 1.3033(3) 0.0097(2) 0.9397(2) 0.0286(10) Uani 1 1 d . . . . .
H31A H 1.3293 0.0223 0.9803 0.043 Uiso 1 1 calc R U . . .
H31B H 1.3162 -0.0460 0.9291 0.043 Uiso 1 1 calc R U . . .
H31C H 1.2404 0.0172 0.9405 0.043 Uiso 1 1 calc R U . . .
C32 C 1.4896(3) -0.0030(2) 0.8909(2) 0.0275(10) Uani 1 1 d . . . . .
H32A H 1.5422 0.0048 0.8675 0.041 Uiso 1 1 calc R U . . .
H32B H 1.4668 -0.0570 0.8832 0.041 Uiso 1 1 calc R U . . .
H32C H 1.5036 0.0035 0.9349 0.041 Uiso 1 1 calc R U . . .
C33 C 1.5073(3) 0.1408(3) 0.7924(2) 0.0303(10) Uani 1 1 d . . . . .
H33A H 1.4992 0.1192 0.7507 0.045 Uiso 1 1 calc R U . . .
H33B H 1.5601 0.1180 0.8117 0.045 Uiso 1 1 calc R U . . .
H33C H 1.5127 0.1993 0.7905 0.045 Uiso 1 1 calc R U . . .
C34 C 1.1254(2) 0.18336(19) 0.72011(17) 0.0144(7) Uani 1 1 d . . . . .
C35 C 1.1654(2) 0.2080(2) 0.66645(17) 0.0167(8) Uani 1 1 d . . . . .
C36 C 1.2476(2) 0.2321(2) 0.68492(16) 0.0138(7) Uani 1 1 d . . . . .
C37 C 1.0347(2) 0.1528(2) 0.72266(18) 0.0202(8) Uani 1 1 d . . . . .
H37A H 1.0321 0.0980 0.7065 0.030 Uiso 1 1 calc R U . . .
H37B H 0.9961 0.1874 0.6978 0.030 Uiso 1 1 calc R U . . .
H37C H 1.0166 0.1530 0.7654 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1264(3) 0.2097(3) 0.60286(19) 0.0278(9) Uani 1 1 d . . . . .
H38A H 1.0982 0.2616 0.5954 0.042 Uiso 1 1 calc R U . . .
H38B H 1.0834 0.1667 0.5982 0.042 Uiso 1 1 calc R U . . .
H38C H 1.1719 0.2019 0.5731 0.042 Uiso 1 1 calc R U . . .
C39 C 1.3180(3) 0.2662(2) 0.64744(17) 0.0212(8) Uani 1 1 d . . . . .
H39A H 1.3266 0.3228 0.6582 0.032 Uiso 1 1 calc R U . . .
H39B H 1.3016 0.2618 0.6036 0.032 Uiso 1 1 calc R U . . .
H39C H 1.3718 0.2365 0.6559 0.032 Uiso 1 1 calc R U . . .
C40 C 1.2479(2) 0.3523(2) 0.91593(17) 0.0154(7) Uani 1 1 d . . . . .
C41 C 1.3090(2) 0.4076(2) 0.89733(17) 0.0151(7) Uani 1 1 d . . . . .
C42 C 1.3478(2) 0.3731(2) 0.84738(17) 0.0149(7) Uani 1 1 d . . . . .
C43 C 1.1888(2) 0.3613(2) 0.96848(17) 0.0179(8) Uani 1 1 d . . . . .
H43A H 1.1300 0.3727 0.9526 0.027 Uiso 1 1 calc R U . . .
H43B H 1.2091 0.4055 0.9949 0.027 Uiso 1 1 calc R U . . .
H43C H 1.1887 0.3115 0.9924 0.027 Uiso 1 1 calc R U . . .
C44 C 1.3291(3) 0.4878(2) 0.9254(2) 0.0268(10) Uani 1 1 d . . . . .
H44A H 1.3718 0.4812 0.9594 0.040 Uiso 1 1 calc R U . . .
H44B H 1.2760 0.5113 0.9410 0.040 Uiso 1 1 calc R U . . .
H44C H 1.3527 0.5233 0.8942 0.040 Uiso 1 1 calc R U . . .
C45 C 1.4182(2) 0.4060(2) 0.80945(18) 0.0216(8) Uani 1 1 d . . . . .
H45A H 1.4700 0.3725 0.8148 0.032 Uiso 1 1 calc R U . . .
H45B H 1.4316 0.4609 0.8226 0.032 Uiso 1 1 calc R U . . .
H45C H 1.3991 0.4061 0.7660 0.032 Uiso 1 1 calc R U . . .
C46A C 0.4285(17) 0.2475(15) 0.9757(5) 0.0562(19) Uani 0.666(8) 1 d D U P A 1
H46A H 0.3767 0.2300 0.9512 0.067 Uiso 0.666(8) 1 calc R U P A 1
H46B H 0.4660 0.2783 0.9481 0.067 Uiso 0.666(8) 1 calc R U P A 1
Cl3A Cl 0.3951(4) 0.3116(3) 1.0361(3) 0.0639(12) Uani 0.666(8) 1 d D U P A 1
Cl4A Cl 0.4848(4) 0.1630(2) 1.0026(2) 0.0861(16) Uani 0.666(8) 1 d D U P A 1
C46B C 0.430(3) 0.239(3) 0.9642(8) 0.0562(19) Uani 0.334(8) 1 d D . P A 2
H46C H 0.3833 0.2067 0.9442 0.067 Uiso 0.334(8) 1 calc R U P A 2
H46D H 0.4445 0.2834 0.9357 0.067 Uiso 0.334(8) 1 calc R U P A 2
Cl3B Cl 0.3929(9) 0.2803(6) 1.0341(7) 0.0639(12) Uani 0.334(8) 1 d D . P A 2
Cl4B Cl 0.5210(7) 0.1799(5) 0.9794(4) 0.0861(16) Uani 0.334(8) 1 d D . P A 2
C47A C 0.6554(6) 0.4009(5) 0.9155(4) 0.051(2) Uani 0.863(3) 1 d D . P B 1
H47A H 0.6991 0.3936 0.9494 0.061 Uiso 0.863(3) 1 calc R U P B 1
H47B H 0.6722 0.4487 0.8917 0.061 Uiso 0.863(3) 1 calc R U P B 1
Cl5A Cl 0.55587(11) 0.41817(16) 0.94659(9) 0.0858(8) Uani 0.863(3) 1 d D . P B
1
Cl6A Cl 0.65745(17) 0.31676(15) 0.86720(13) 0.0561(6) Uani 0.863(3) 1 d D . P B
1
C47B C 0.654(5) 0.400(2) 0.932(3) 0.051(2) Uani 0.137(3) 1 d D . P B 2
H47C H 0.6373 0.3843 0.9741 0.061 Uiso 0.137(3) 1 calc R U P B 2
H47D H 0.7161 0.4140 0.9342 0.061 Uiso 0.137(3) 1 calc R U P B 2
Cl5B Cl 0.5954(7) 0.4840(9) 0.9104(6) 0.0858(8) Uani 0.137(3) 1 d D . P B 2
Cl6B Cl 0.6394(14) 0.3169(11) 0.8835(10) 0.0561(6) Uani 0.137(3) 1 d D . P B 2
C48 C 0.7279(3) 0.4599(3) 0.7482(3) 0.0466(14) Uani 1 1 d . . . . .
H48A H 0.7264 0.4143 0.7190 0.056 Uiso 1 1 calc R U . . .
H48B H 0.7496 0.4396 0.7886 0.056 Uiso 1 1 calc R U . . .
Cl7 Cl 0.62383(8) 0.49700(8) 0.75534(8) 0.0595(4) Uani 1 1 d . . . . .
Cl8 Cl 0.79960(8) 0.53402(7) 0.72185(6) 0.0398(3) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 N4 1.521(5) . ?
B1 N6 1.525(5) . ?
B1 N2 1.534(5) . ?
B1 H1 1.0000 . ?
N1 C28 1.354(4) . ?
N1 N2 1.380(4) . ?
N1 W1 2.228(3) . ?
N2 C30 1.343(4) . ?
N3 C34 1.345(5) . ?
N3 N4 1.376(4) . ?
N3 W1 2.238(3) . ?
N4 C36 1.351(4) . ?
N5 C40 1.351(4) . ?
N5 N6 1.374(4) . ?
N5 W1 2.175(3) . ?
N6 C42 1.340(4) . ?
O1 C27 1.153(5) . ?
P1 C3 1.804(3) . ?
P1 C9 1.806(4) . ?
P1 C1 1.808(3) . ?
P1 Pt1 2.2327(9) . ?
P2 C21 1.802(4) . ?
P2 C15 1.809(3) . ?
P2 C2 1.824(3) . ?
P2 Pt1 2.2209(9) . ?
Cl1 Pt1 2.3492(9) . ?
Cl2 Pt1 2.3448(8) . ?
I1 W1 2.7710(3) . ?
W1 C27 1.982(4) . ?
W1 C1 2.034(3) . ?
W1 C2 2.035(3) . ?
C1 C2 1.326(5) . ?
C3 C8 1.387(5) . ?
C3 C4 1.400(4) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.389(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.400(5) . ?
C21 C26 1.406(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.389(5) . ?
C28 C31 1.491(5) . ?
C29 C30 1.370(5) . ?
C29 C32 1.496(5) . ?
C30 C33 1.496(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(5) . ?
C34 C37 1.493(5) . ?
C35 C36 1.377(5) . ?
C35 C38 1.490(5) . ?
C36 C39 1.494(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.389(5) . ?
C40 C43 1.494(5) . ?
C41 C42 1.384(5) . ?
C41 C44 1.498(5) . ?
C42 C45 1.491(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46A Cl4A 1.747(11) . ?
C46A Cl3A 1.782(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46B Cl4B 1.747(13) . ?
C46B Cl3B 1.777(10) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47A Cl5A 1.725(10) . ?
C47A Cl6A 1.752(6) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47B Cl5B 1.726(13) . ?
C47B Cl6B 1.751(11) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48 Cl7 1.734(5) . ?
C48 Cl8 1.768(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
N4 B1 N6 109.2(3) . . ?
N4 B1 N2 109.9(3) . . ?
N6 B1 N2 108.1(3) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C28 N1 N2 106.1(3) . . ?
C28 N1 W1 135.1(2) . . ?
N2 N1 W1 118.8(2) . . ?
C30 N2 N1 109.2(3) . . ?
C30 N2 B1 129.9(3) . . ?
N1 N2 B1 120.7(3) . . ?
C34 N3 N4 106.2(3) . . ?
C34 N3 W1 134.1(2) . . ?
N4 N3 W1 119.3(2) . . ?
C36 N4 N3 110.0(3) . . ?
C36 N4 B1 130.1(3) . . ?
N3 N4 B1 120.0(3) . . ?
C40 N5 N6 106.3(3) . . ?
C40 N5 W1 133.3(2) . . ?
N6 N5 W1 120.2(2) . . ?
C42 N6 N5 109.9(3) . . ?
C42 N6 B1 129.5(3) . . ?
N5 N6 B1 120.3(3) . . ?
C3 P1 C9 107.72(17) . . ?
C3 P1 C1 102.67(15) . . ?
C9 P1 C1 107.41(16) . . ?
C3 P1 Pt1 118.15(12) . . ?
C9 P1 Pt1 113.64(11) . . ?
C1 P1 Pt1 106.18(11) . . ?
C21 P2 C15 106.36(16) . . ?
C21 P2 C2 111.47(17) . . ?
C15 P2 C2 101.71(15) . . ?
C21 P2 Pt1 120.56(11) . . ?
C15 P2 Pt1 110.76(12) . . ?
C2 P2 Pt1 104.43(11) . . ?
C27 W1 C1 108.41(13) . . ?
C27 W1 C2 70.96(14) . . ?
C1 W1 C2 38.04(13) . . ?
C27 W1 N5 92.43(13) . . ?
C1 W1 N5 90.00(12) . . ?
C2 W1 N5 98.00(11) . . ?
C27 W1 N1 83.41(12) . . ?
C1 W1 N1 164.49(11) . . ?
C2 W1 N1 154.15(13) . . ?
N5 W1 N1 79.25(10) . . ?
C27 W1 N3 165.56(12) . . ?
C1 W1 N3 86.00(12) . . ?
C2 W1 N3 123.46(13) . . ?
N5 W1 N3 86.40(10) . . ?
N1 W1 N3 82.22(10) . . ?
C27 W1 I1 91.50(10) . . ?
C1 W1 I1 104.01(9) . . ?
C2 W1 I1 98.51(9) . . ?
N5 W1 I1 163.42(7) . . ?
N1 W1 I1 85.21(7) . . ?
N3 W1 I1 85.79(7) . . ?
P2 Pt1 P1 88.27(3) . . ?
P2 Pt1 Cl2 90.41(3) . . ?
P1 Pt1 Cl2 177.48(3) . . ?
P2 Pt1 Cl1 175.68(4) . . ?
P1 Pt1 Cl1 90.65(3) . . ?
Cl2 Pt1 Cl1 90.51(3) . . ?
C2 C1 P1 117.9(2) . . ?
C2 C1 W1 71.0(2) . . ?
P1 C1 W1 160.29(18) . . ?
C1 C2 P2 118.9(3) . . ?
C1 C2 W1 70.92(19) . . ?
P2 C2 W1 170.2(2) . . ?
C8 C3 C4 119.8(3) . . ?
C8 C3 P1 120.9(3) . . ?
C4 C3 P1 119.3(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.7(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C14 C9 C10 118.4(4) . . ?
C14 C9 P1 122.6(3) . . ?
C10 C9 P1 118.9(3) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 P2 119.7(3) . . ?
C20 C15 P2 120.8(3) . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P2 121.3(3) . . ?
C26 C21 P2 119.9(3) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C27 W1 177.6(3) . . ?
N1 C28 C29 109.9(3) . . ?
N1 C28 C31 125.9(3) . . ?
C29 C28 C31 124.2(3) . . ?
C30 C29 C28 105.7(3) . . ?
C30 C29 C32 128.2(3) . . ?
C28 C29 C32 126.1(3) . . ?
N2 C30 C29 109.1(3) . . ?
N2 C30 C33 122.2(3) . . ?
C29 C30 C33 128.7(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 110.0(3) . . ?
N3 C34 C37 125.1(3) . . ?
C35 C34 C37 124.9(4) . . ?
C36 C35 C34 105.7(3) . . ?
C36 C35 C38 127.2(3) . . ?
C34 C35 C38 127.1(4) . . ?
N4 C36 C35 108.1(3) . . ?
N4 C36 C39 122.7(3) . . ?
C35 C36 C39 129.2(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 109.9(3) . . ?
N5 C40 C43 123.6(3) . . ?
C41 C40 C43 126.4(3) . . ?
C42 C41 C40 105.6(3) . . ?
C42 C41 C44 127.0(3) . . ?
C40 C41 C44 127.4(3) . . ?
N6 C42 C41 108.4(3) . . ?
N6 C42 C45 123.0(3) . . ?
C41 C42 C45 128.6(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl4A C46A Cl3A 112.9(5) . . ?
Cl4A C46A H46A 109.0 . . ?
Cl3A C46A H46A 109.0 . . ?
Cl4A C46A H46B 109.0 . . ?
Cl3A C46A H46B 109.0 . . ?
H46A C46A H46B 107.8 . . ?
Cl4B C46B Cl3B 109.5(9) . . ?
Cl4B C46B H46C 109.8 . . ?
Cl3B C46B H46C 109.8 . . ?
Cl4B C46B H46D 109.8 . . ?
Cl3B C46B H46D 109.8 . . ?
H46C C46B H46D 108.2 . . ?
Cl5A C47A Cl6A 113.8(6) . . ?
Cl5A C47A H47A 108.8 . . ?
Cl6A C47A H47A 108.8 . . ?
Cl5A C47A H47B 108.8 . . ?
Cl6A C47A H47B 108.8 . . ?
H47A C47A H47B 107.7 . . ?
Cl5B C47B Cl6B 114.9(13) . . ?
Cl5B C47B H47C 108.5 . . ?
Cl6B C47B H47C 108.5 . . ?
Cl5B C47B H47D 108.5 . . ?
Cl6B C47B H47D 108.5 . . ?
H47C C47B H47D 107.5 . . ?
Cl7 C48 Cl8 111.8(3) . . ?
Cl7 C48 H48A 109.3 . . ?
Cl8 C48 H48A 109.3 . . ?
Cl7 C48 H48B 109.3 . . ?
Cl8 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?

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
C28 N1 N2 C30 0.2(4) . . . . ?
W1 N1 N2 C30 -180.0(2) . . . . ?
C28 N1 N2 B1 -175.8(3) . . . . ?
W1 N1 N2 B1 4.0(4) . . . . ?
N4 B1 N2 C30 122.3(4) . . . . ?
N6 B1 N2 C30 -118.6(4) . . . . ?
N4 B1 N2 N1 -62.6(4) . . . . ?
N6 B1 N2 N1 56.5(4) . . . . ?
C34 N3 N4 C36 0.6(3) . . . . ?
W1 N3 N4 C36 -173.2(2) . . . . ?
C34 N3 N4 B1 -178.6(3) . . . . ?
W1 N3 N4 B1 7.6(4) . . . . ?
N6 B1 N4 C36 117.5(4) . . . . ?
N2 B1 N4 C36 -124.1(3) . . . . ?
N6 B1 N4 N3 -63.4(4) . . . . ?
N2 B1 N4 N3 54.9(4) . . . . ?
C40 N5 N6 C42 0.4(4) . . . . ?
W1 N5 N6 C42 175.8(2) . . . . ?
C40 N5 N6 B1 174.3(3) . . . . ?
W1 N5 N6 B1 -10.4(4) . . . . ?
N4 B1 N6 C42 -121.4(4) . . . . ?
N2 B1 N6 C42 119.1(4) . . . . ?
N4 B1 N6 N5 66.1(4) . . . . ?
N2 B1 N6 N5 -53.4(4) . . . . ?
C3 P1 C1 C2 119.4(3) . . . . ?
C9 P1 C1 C2 -127.2(3) . . . . ?
Pt1 P1 C1 C2 -5.3(3) . . . . ?
C3 P1 C1 W1 6.5(6) . . . . ?
C9 P1 C1 W1 119.9(6) . . . . ?
Pt1 P1 C1 W1 -118.2(6) . . . . ?
P1 C1 C2 P2 19.3(4) . . . . ?
W1 C1 C2 P2 -179.8(2) . . . . ?
P1 C1 C2 W1 -160.8(2) . . . . ?
C21 P2 C2 C1 -155.1(3) . . . . ?
C15 P2 C2 C1 91.9(3) . . . . ?
Pt1 P2 C2 C1 -23.4(3) . . . . ?
C9 P1 C3 C8 122.9(3) . . . . ?
C1 P1 C3 C8 -123.9(3) . . . . ?
Pt1 P1 C3 C8 -7.5(4) . . . . ?
C9 P1 C3 C4 -60.0(3) . . . . ?
C1 P1 C3 C4 53.2(3) . . . . ?
Pt1 P1 C3 C4 169.6(3) . . . . ?
C8 C3 C4 C5 -0.6(6) . . . . ?
P1 C3 C4 C5 -177.8(3) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C4 C3 C8 C7 0.1(6) . . . . ?
P1 C3 C8 C7 177.1(3) . . . . ?
C6 C7 C8 C3 0.5(6) . . . . ?
C3 P1 C9 C14 -5.5(3) . . . . ?
C1 P1 C9 C14 -115.5(3) . . . . ?
Pt1 P1 C9 C14 127.3(3) . . . . ?
C3 P1 C9 C10 174.3(3) . . . . ?
C1 P1 C9 C10 64.3(3) . . . . ?
Pt1 P1 C9 C10 -52.8(3) . . . . ?
C14 C9 C10 C11 1.5(5) . . . . ?
P1 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 1.4(6) . . . . ?
C10 C9 C14 C13 -2.3(5) . . . . ?
P1 C9 C14 C13 177.6(3) . . . . ?
C21 P2 C15 C16 102.6(3) . . . . ?
C2 P2 C15 C16 -140.6(3) . . . . ?
Pt1 P2 C15 C16 -30.1(3) . . . . ?
C21 P2 C15 C20 -80.7(3) . . . . ?
C2 P2 C15 C20 36.1(3) . . . . ?
Pt1 P2 C15 C20 146.6(3) . . . . ?
C20 C15 C16 C17 -0.8(6) . . . . ?
P2 C15 C16 C17 176.0(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C16 C15 C20 C19 0.9(6) . . . . ?
P2 C15 C20 C19 -175.9(3) . . . . ?
C15 P2 C21 C22 24.0(3) . . . . ?
C2 P2 C21 C22 -86.0(3) . . . . ?
Pt1 P2 C21 C22 151.1(2) . . . . ?
C15 P2 C21 C26 -157.4(3) . . . . ?
C2 P2 C21 C26 92.5(3) . . . . ?
Pt1 P2 C21 C26 -30.4(3) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
P2 C21 C22 C23 177.0(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
P2 C21 C26 C25 -177.0(3) . . . . ?
N2 N1 C28 C29 -0.5(4) . . . . ?
W1 N1 C28 C29 179.8(3) . . . . ?
N2 N1 C28 C31 179.3(4) . . . . ?
W1 N1 C28 C31 -0.4(6) . . . . ?
N1 C28 C29 C30 0.5(4) . . . . ?
C31 C28 C29 C30 -179.3(4) . . . . ?
N1 C28 C29 C32 179.0(4) . . . . ?
C31 C28 C29 C32 -0.8(7) . . . . ?
N1 N2 C30 C29 0.1(4) . . . . ?
B1 N2 C30 C29 175.6(4) . . . . ?
N1 N2 C30 C33 180.0(4) . . . . ?
B1 N2 C30 C33 -4.5(6) . . . . ?
C28 C29 C30 N2 -0.4(4) . . . . ?
C32 C29 C30 N2 -178.8(4) . . . . ?
C28 C29 C30 C33 179.8(4) . . . . ?
C32 C29 C30 C33 1.3(7) . . . . ?
N4 N3 C34 C35 -0.4(4) . . . . ?
W1 N3 C34 C35 172.0(2) . . . . ?
N4 N3 C34 C37 -179.8(3) . . . . ?
W1 N3 C34 C37 -7.4(5) . . . . ?
N3 C34 C35 C36 0.1(4) . . . . ?
C37 C34 C35 C36 179.5(3) . . . . ?
N3 C34 C35 C38 -178.5(3) . . . . ?
C37 C34 C35 C38 0.9(6) . . . . ?
N3 N4 C36 C35 -0.6(4) . . . . ?
B1 N4 C36 C35 178.6(3) . . . . ?
N3 N4 C36 C39 177.9(3) . . . . ?
B1 N4 C36 C39 -3.0(5) . . . . ?
C34 C35 C36 N4 0.3(4) . . . . ?
C38 C35 C36 N4 178.9(3) . . . . ?
C34 C35 C36 C39 -178.0(3) . . . . ?
C38 C35 C36 C39 0.6(6) . . . . ?
N6 N5 C40 C41 0.5(4) . . . . ?
W1 N5 C40 C41 -174.0(3) . . . . ?
N6 N5 C40 C43 179.6(3) . . . . ?
W1 N5 C40 C43 5.1(6) . . . . ?
N5 C40 C41 C42 -1.2(4) . . . . ?
C43 C40 C41 C42 179.8(4) . . . . ?
N5 C40 C41 C44 179.1(4) . . . . ?
C43 C40 C41 C44 0.0(7) . . . . ?
N5 N6 C42 C41 -1.2(4) . . . . ?
B1 N6 C42 C41 -174.3(4) . . . . ?
N5 N6 C42 C45 179.9(3) . . . . ?
B1 N6 C42 C45 6.8(6) . . . . ?
C40 C41 C42 N6 1.4(4) . . . . ?
C44 C41 C42 N6 -178.8(4) . . . . ?
C40 C41 C42 C45 -179.7(4) . . . . ?
C44 C41 C42 C45 0.0(7) . . . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.204

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, diethylether'
