# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mh138k
_database_code_depnum_ccdc_archive 'CCDC 2093319'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
Carbonyl-bromide-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}-(η2-C,C?-2-propinylpyridine)-tungsten(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 B Br N7 O W'
_chemical_formula_sum            'C27 H35 B Br N7 O W'
_chemical_formula_weight         748.19

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'
Br Br -0.2901 2.4595 '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'
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/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                   9.8840(6)
_cell_length_b                   15.1727(10)
_cell_length_c                   19.1312(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.075(2)
_cell_angle_gamma                90
_cell_volume                     2852.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.483
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59214
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8305
_reflns_number_gt                6023
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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)+11.0001P] 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         8305
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.55347(2) 0.71298(2) 0.69132(2) 0.01539(5) Uani 1 1 d . . . . .
B1 B 0.8248(5) 0.6353(3) 0.6248(2) 0.0193(10) Uani 1 1 d . . . . .
H1 H 0.9077 0.6121 0.6053 0.023 Uiso 1 1 calc R U . . .
Br1 Br 0.34596(5) 0.74652(3) 0.60126(2) 0.02398(10) Uani 1 1 d . . . . .
N1 N 0.3710(4) 0.5125(2) 0.81661(18) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.7545(3) 0.6816(2) 0.74253(17) 0.0170(7) Uani 1 1 d . . . . .
N3 N 0.8538(3) 0.6482(2) 0.70529(17) 0.0177(7) Uani 1 1 d . . . . .
N4 N 0.6811(4) 0.7732(2) 0.61529(17) 0.0176(8) Uani 1 1 d . . . . .
N5 N 0.7859(3) 0.7257(2) 0.59234(16) 0.0178(8) Uani 1 1 d . . . . .
N6 N 0.5800(3) 0.5926(2) 0.62766(17) 0.0163(7) Uani 1 1 d . . . . .
N7 N 0.7069(4) 0.5709(2) 0.60944(17) 0.0179(8) Uani 1 1 d . . . . .
O1 O 0.5420(4) 0.8961(2) 0.76093(17) 0.0395(9) Uani 1 1 d . . . . .
C1 C 0.4801(4) 0.6274(3) 0.7590(2) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.4436(4) 0.7056(3) 0.7769(2) 0.0190(9) Uani 1 1 d . . . . .
C3 C 0.4764(4) 0.5354(3) 0.7813(2) 0.0190(9) Uani 1 1 d . . . . .
C4 C 0.5759(5) 0.4757(3) 0.7659(2) 0.0220(10) Uani 1 1 d . . . . .
H4 H 0.6526 0.4950 0.7440 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5617(5) 0.3882(3) 0.7828(2) 0.0267(11) Uani 1 1 d . . . . .
H5 H 0.6278 0.3461 0.7725 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4491(5) 0.3631(3) 0.8153(2) 0.0292(11) Uani 1 1 d . . . . .
H6 H 0.4342 0.3028 0.8256 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3591(5) 0.4271(3) 0.8323(2) 0.0293(11) Uani 1 1 d . . . . .
H7 H 0.2844 0.4095 0.8565 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3629(5) 0.7531(3) 0.8261(2) 0.0304(11) Uani 1 1 d . . . . .
H8A H 0.4162 0.8025 0.8473 0.046 Uiso 1 1 calc R U . . .
H8B H 0.3402 0.7127 0.8630 0.046 Uiso 1 1 calc R U . . .
H8C H 0.2790 0.7755 0.8003 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5461(5) 0.8304(3) 0.7338(2) 0.0246(10) Uani 1 1 d . . . . .
C10 C 0.8085(4) 0.6824(3) 0.8109(2) 0.0204(9) Uani 1 1 d . . . . .
C11 C 0.9411(5) 0.6507(3) 0.8163(2) 0.0206(9) Uani 1 1 d . . . . .
C12 C 0.9668(4) 0.6304(3) 0.7487(2) 0.0208(9) Uani 1 1 d . . . . .
C13 C 0.7301(5) 0.7119(3) 0.8692(2) 0.0261(10) Uani 1 1 d . . . . .
H13A H 0.6865 0.7686 0.8568 0.039 Uiso 1 1 calc R U . . .
H13B H 0.7920 0.7185 0.9124 0.039 Uiso 1 1 calc R U . . .
H13C H 0.6603 0.6680 0.8766 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0380(5) 0.6397(3) 0.8820(2) 0.0303(11) Uani 1 1 d . . . . .
H14A H 1.0977 0.5892 0.8764 0.045 Uiso 1 1 calc R U . . .
H14B H 0.9862 0.6295 0.9222 0.045 Uiso 1 1 calc R U . . .
H14C H 1.0930 0.6931 0.8901 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0934(5) 0.5964(3) 0.7221(2) 0.0276(11) Uani 1 1 d . . . . .
H15A H 1.0725 0.5427 0.6947 0.041 Uiso 1 1 calc R U . . .
H15B H 1.1611 0.5831 0.7620 0.041 Uiso 1 1 calc R U . . .
H15C H 1.1299 0.6411 0.6922 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6827(4) 0.8533(3) 0.5838(2) 0.0199(9) Uani 1 1 d . . . . .
C17 C 0.7877(5) 0.8568(3) 0.5414(2) 0.0235(10) Uani 1 1 d . . . . .
C18 C 0.8522(4) 0.7753(3) 0.5481(2) 0.0210(9) Uani 1 1 d . . . . .
C19 C 0.5847(5) 0.9251(3) 0.5948(2) 0.0271(11) Uani 1 1 d . . . . .
H19A H 0.5731 0.9628 0.5529 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6196 0.9604 0.6356 0.041 Uiso 1 1 calc R U . . .
H19C H 0.4968 0.8994 0.6030 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8313(5) 0.9356(3) 0.5015(3) 0.0350(12) Uani 1 1 d . . . . .
H20A H 0.8727 0.9157 0.4599 0.053 Uiso 1 1 calc R U . . .
H20B H 0.8979 0.9701 0.5318 0.053 Uiso 1 1 calc R U . . .
H20C H 0.7518 0.9724 0.4868 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9732(5) 0.7427(3) 0.5155(2) 0.0311(11) Uani 1 1 d . . . . .
H21A H 0.9506 0.6869 0.4912 0.047 Uiso 1 1 calc R U . . .
H21B H 1.0488 0.7333 0.5522 0.047 Uiso 1 1 calc R U . . .
H21C H 0.9997 0.7863 0.4818 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4983(4) 0.5236(3) 0.6090(2) 0.0175(9) Uani 1 1 d . . . . .
C23 C 0.5728(4) 0.4577(3) 0.5793(2) 0.0180(9) Uani 1 1 d . . . . .
C24 C 0.7033(4) 0.4898(3) 0.5809(2) 0.0192(9) Uani 1 1 d . . . . .
C25 C 0.3526(4) 0.5179(3) 0.6204(2) 0.0227(10) Uani 1 1 d . . . . .
H25A H 0.2979 0.5083 0.5753 0.034 Uiso 1 1 calc R U . . .
H25B H 0.3245 0.5729 0.6415 0.034 Uiso 1 1 calc R U . . .
H25C H 0.3392 0.4686 0.6521 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5152(5) 0.3707(3) 0.5546(2) 0.0276(11) Uani 1 1 d . . . . .
H26A H 0.4289 0.3800 0.5253 0.041 Uiso 1 1 calc R U . . .
H26B H 0.4995 0.3343 0.5953 0.041 Uiso 1 1 calc R U . . .
H26C H 0.5794 0.3408 0.5269 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8269(5) 0.4465(3) 0.5572(2) 0.0262(10) Uani 1 1 d . . . . .
H27A H 0.7998 0.3928 0.5309 0.039 Uiso 1 1 calc R U . . .
H27B H 0.8903 0.4313 0.5983 0.039 Uiso 1 1 calc R U . . .
H27C H 0.8713 0.4870 0.5270 0.039 Uiso 1 1 calc R U . . .


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

# 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
W1 C9 1.963(5) . ?
W1 C1 2.023(4) . ?
W1 C2 2.062(4) . ?
W1 N2 2.174(3) . ?
W1 N4 2.220(3) . ?
W1 N6 2.226(3) . ?
W1 Br1 2.5857(5) . ?
B1 N7 1.525(6) . ?
B1 N5 1.537(6) . ?
B1 N3 1.549(6) . ?
B1 H1 1.0000 . ?
N1 C7 1.339(6) . ?
N1 C3 1.346(6) . ?
N2 C10 1.359(5) . ?
N2 N3 1.369(5) . ?
N3 C12 1.347(5) . ?
N4 C16 1.358(5) . ?
N4 N5 1.372(5) . ?
N5 C18 1.353(5) . ?
N6 C22 1.347(5) . ?
N6 N7 1.377(5) . ?
N7 C24 1.344(5) . ?
O1 C9 1.127(5) . ?
C1 C2 1.297(6) . ?
C1 C3 1.460(6) . ?
C2 C8 1.482(6) . ?
C3 C4 1.392(6) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.389(6) . ?
C10 C13 1.492(6) . ?
C11 C12 1.379(6) . ?
C11 C14 1.506(6) . ?
C12 C15 1.492(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 1.384(6) . ?
C16 C19 1.488(6) . ?
C17 C18 1.390(6) . ?
C17 C20 1.507(6) . ?
C18 C21 1.490(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.398(6) . ?
C22 C25 1.482(6) . ?
C23 C24 1.376(6) . ?
C23 C26 1.495(6) . ?
C24 C27 1.499(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C9 W1 C1 106.62(17) . . ?
C9 W1 C2 70.98(18) . . ?
C1 W1 C2 37.03(17) . . ?
C9 W1 N2 94.86(16) . . ?
C1 W1 N2 86.75(14) . . ?
C2 W1 N2 99.39(14) . . ?
C9 W1 N4 86.95(16) . . ?
C1 W1 N4 161.98(15) . . ?
C2 W1 N4 157.86(15) . . ?
N2 W1 N4 80.19(12) . . ?
C9 W1 N6 169.42(16) . . ?
C1 W1 N6 83.94(15) . . ?
C2 W1 N6 119.52(15) . . ?
N2 W1 N6 84.94(12) . . ?
N4 W1 N6 82.59(12) . . ?
C9 W1 Br1 92.05(13) . . ?
C1 W1 Br1 103.89(11) . . ?
C2 W1 Br1 95.33(11) . . ?
N2 W1 Br1 165.11(9) . . ?
N4 W1 Br1 87.04(9) . . ?
N6 W1 Br1 85.86(8) . . ?
N7 B1 N5 109.9(3) . . ?
N7 B1 N3 109.2(4) . . ?
N5 B1 N3 107.5(3) . . ?
N7 B1 H1 110.0 . . ?
N5 B1 H1 110.0 . . ?
N3 B1 H1 110.0 . . ?
C7 N1 C3 117.0(4) . . ?
C10 N2 N3 105.9(3) . . ?
C10 N2 W1 132.7(3) . . ?
N3 N2 W1 121.2(2) . . ?
C12 N3 N2 110.3(3) . . ?
C12 N3 B1 129.9(4) . . ?
N2 N3 B1 119.8(3) . . ?
C16 N4 N5 106.5(3) . . ?
C16 N4 W1 133.9(3) . . ?
N5 N4 W1 119.6(2) . . ?
C18 N5 N4 109.9(3) . . ?
C18 N5 B1 129.2(4) . . ?
N4 N5 B1 120.3(3) . . ?
C22 N6 N7 106.4(3) . . ?
C22 N6 W1 132.9(3) . . ?
N7 N6 W1 119.9(2) . . ?
C24 N7 N6 109.6(3) . . ?
C24 N7 B1 130.6(4) . . ?
N6 N7 B1 119.7(3) . . ?
C2 C1 C3 141.4(4) . . ?
C2 C1 W1 73.1(3) . . ?
C3 C1 W1 145.3(3) . . ?
C1 C2 C8 142.7(4) . . ?
C1 C2 W1 69.9(3) . . ?
C8 C2 W1 147.3(3) . . ?
N1 C3 C4 122.6(4) . . ?
N1 C3 C1 116.0(4) . . ?
C4 C3 C1 121.4(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C6 123.7(5) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 W1 177.1(4) . . ?
N2 C10 C11 109.9(4) . . ?
N2 C10 C13 122.7(4) . . ?
C11 C10 C13 127.5(4) . . ?
C12 C11 C10 105.9(4) . . ?
C12 C11 C14 126.4(4) . . ?
C10 C11 C14 127.7(4) . . ?
N3 C12 C11 108.1(4) . . ?
N3 C12 C15 122.0(4) . . ?
C11 C12 C15 129.9(4) . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 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 . . ?
N4 C16 C17 109.8(4) . . ?
N4 C16 C19 123.7(4) . . ?
C17 C16 C19 126.5(4) . . ?
C16 C17 C18 106.1(4) . . ?
C16 C17 C20 126.8(4) . . ?
C18 C17 C20 126.8(4) . . ?
N5 C18 C17 107.7(4) . . ?
N5 C18 C21 122.7(4) . . ?
C17 C18 C21 129.6(4) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 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 . . ?
N6 C22 C23 109.7(4) . . ?
N6 C22 C25 124.8(4) . . ?
C23 C22 C25 125.5(4) . . ?
C24 C23 C22 105.7(4) . . ?
C24 C23 C26 130.2(4) . . ?
C22 C23 C26 124.1(4) . . ?
N7 C24 C23 108.5(4) . . ?
N7 C24 C27 122.4(4) . . ?
C23 C24 C27 129.0(4) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C10 N2 N3 C12 -1.2(4) . . . . ?
W1 N2 N3 C12 -177.2(3) . . . . ?
C10 N2 N3 B1 178.1(4) . . . . ?
W1 N2 N3 B1 2.1(5) . . . . ?
N7 B1 N3 C12 118.5(5) . . . . ?
N5 B1 N3 C12 -122.3(4) . . . . ?
N7 B1 N3 N2 -60.7(5) . . . . ?
N5 B1 N3 N2 58.6(5) . . . . ?
C16 N4 N5 C18 0.6(4) . . . . ?
W1 N4 N5 C18 -178.4(2) . . . . ?
C16 N4 N5 B1 172.5(3) . . . . ?
W1 N4 N5 B1 -6.5(4) . . . . ?
N7 B1 N5 C18 -126.3(4) . . . . ?
N3 B1 N5 C18 114.9(4) . . . . ?
N7 B1 N5 N4 63.6(5) . . . . ?
N3 B1 N5 N4 -55.2(5) . . . . ?
C22 N6 N7 C24 -0.6(4) . . . . ?
W1 N6 N7 C24 170.5(2) . . . . ?
C22 N6 N7 B1 -179.0(3) . . . . ?
W1 N6 N7 B1 -7.9(4) . . . . ?
N5 B1 N7 C24 127.6(4) . . . . ?
N3 B1 N7 C24 -114.6(4) . . . . ?
N5 B1 N7 N6 -54.4(5) . . . . ?
N3 B1 N7 N6 63.4(4) . . . . ?
C3 C1 C2 C8 -9.2(11) . . . . ?
W1 C1 C2 C8 175.6(6) . . . . ?
C3 C1 C2 W1 175.3(6) . . . . ?
C7 N1 C3 C4 -4.9(6) . . . . ?
C7 N1 C3 C1 174.5(4) . . . . ?
C2 C1 C3 N1 29.3(8) . . . . ?
W1 C1 C3 N1 -158.7(4) . . . . ?
C2 C1 C3 C4 -151.3(5) . . . . ?
W1 C1 C3 C4 20.8(7) . . . . ?
N1 C3 C4 C5 4.8(6) . . . . ?
C1 C3 C4 C5 -174.6(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 -3.0(6) . . . . ?
C3 N1 C7 C6 1.1(6) . . . . ?
C5 C6 C7 N1 2.9(7) . . . . ?
N3 N2 C10 C11 0.7(5) . . . . ?
W1 N2 C10 C11 176.1(3) . . . . ?
N3 N2 C10 C13 -178.1(4) . . . . ?
W1 N2 C10 C13 -2.7(6) . . . . ?
N2 C10 C11 C12 0.0(5) . . . . ?
C13 C10 C11 C12 178.7(4) . . . . ?
N2 C10 C11 C14 -179.5(4) . . . . ?
C13 C10 C11 C14 -0.8(7) . . . . ?
N2 N3 C12 C11 1.2(5) . . . . ?
B1 N3 C12 C11 -178.0(4) . . . . ?
N2 N3 C12 C15 -177.7(4) . . . . ?
B1 N3 C12 C15 3.1(7) . . . . ?
C10 C11 C12 N3 -0.7(5) . . . . ?
C14 C11 C12 N3 178.8(4) . . . . ?
C10 C11 C12 C15 178.0(4) . . . . ?
C14 C11 C12 C15 -2.4(7) . . . . ?
N5 N4 C16 C17 -0.2(4) . . . . ?
W1 N4 C16 C17 178.5(3) . . . . ?
N5 N4 C16 C19 -179.9(4) . . . . ?
W1 N4 C16 C19 -1.2(6) . . . . ?
N4 C16 C17 C18 -0.2(5) . . . . ?
C19 C16 C17 C18 179.5(4) . . . . ?
N4 C16 C17 C20 -175.2(4) . . . . ?
C19 C16 C17 C20 4.5(7) . . . . ?
N4 N5 C18 C17 -0.7(4) . . . . ?
B1 N5 C18 C17 -171.7(4) . . . . ?
N4 N5 C18 C21 178.6(4) . . . . ?
B1 N5 C18 C21 7.7(6) . . . . ?
C16 C17 C18 N5 0.6(4) . . . . ?
C20 C17 C18 N5 175.5(4) . . . . ?
C16 C17 C18 C21 -178.7(4) . . . . ?
C20 C17 C18 C21 -3.7(7) . . . . ?
N7 N6 C22 C23 0.3(4) . . . . ?
W1 N6 C22 C23 -169.2(3) . . . . ?
N7 N6 C22 C25 178.6(4) . . . . ?
W1 N6 C22 C25 9.1(6) . . . . ?
N6 C22 C23 C24 0.2(4) . . . . ?
C25 C22 C23 C24 -178.2(4) . . . . ?
N6 C22 C23 C26 178.2(4) . . . . ?
C25 C22 C23 C26 -0.1(6) . . . . ?
N6 N7 C24 C23 0.7(4) . . . . ?
B1 N7 C24 C23 178.9(4) . . . . ?
N6 N7 C24 C27 -178.5(3) . . . . ?
B1 N7 C24 C27 -0.4(6) . . . . ?
C22 C23 C24 N7 -0.5(4) . . . . ?
C26 C23 C24 N7 -178.5(4) . . . . ?
C22 C23 C24 C27 178.7(4) . . . . ?
C26 C23 C24 C27 0.8(7) . . . . ?

_refine_diff_density_max         1.915
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.180


_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_is_hl255b
_database_code_depnum_ccdc_archive 'CCDC 2093320'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
Carbonyl-iodido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}-(η2-C,C?-2-propinyldiphenylphosphine)-tungsten(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C34 H41 B I N6 O P W, 0.3(C H2 Cl2), 0.5(C5 H12)'
_chemical_formula_sum            'C36.80 H47.61 B Cl0.61 I N6 O P W'
_chemical_formula_weight         964.06

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'
I I -0.4742 1.8119 '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'
W W -0.8490 6.8722 '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'

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

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.299(16)
_cell_length_b                   10.596(4)
_cell_length_c                   16.986(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.482(12)
_cell_angle_gamma                90
_cell_volume                     7785(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      31.31

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             3806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.881
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83830
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14069
_reflns_number_gt                10616
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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.

 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+173.9951P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14069
_refine_ls_number_parameters     466
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_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
C35 C 0.2649(7) 0.928(3) -0.054(2) 0.107(9) Uiso 0.5 1 d D U P A -1
H35A H 0.2850 0.9707 -0.0444 0.160 Uiso 0.5 1 calc R U P A -1
H35B H 0.2586 0.9044 -0.1107 0.160 Uiso 0.5 1 calc R U P A -1
H35C H 0.2495 0.9851 -0.0396 0.160 Uiso 0.5 1 calc R U P A -1
C36 C 0.2675(5) 0.807(2) -0.0005(16) 0.064(5) Uiso 0.5 1 d D U P A -1
H36A H 0.2841 0.7547 -0.0145 0.077 Uiso 0.5 1 calc R U P A -1
H36B H 0.2750 0.8348 0.0561 0.077 Uiso 0.5 1 calc R U P A -1
C37 C 0.2401(5) 0.722(2) -0.0019(16) 0.061(4) Uiso 0.5 1 d D U P A -1
H37A H 0.2347 0.6848 -0.0567 0.073 Uiso 0.5 1 calc R U P A -1
H37B H 0.2226 0.7774 0.0031 0.073 Uiso 0.5 1 calc R U P A -1
C38 C 0.2400(4) 0.614(2) 0.0563(13) 0.061(5) Uiso 0.5 1 d D U P A -1
H38A H 0.2428 0.6511 0.1108 0.073 Uiso 0.5 1 calc R U P A -1
H38B H 0.2586 0.5623 0.0559 0.073 Uiso 0.5 1 calc R U P A -1
C39 C 0.2121(5) 0.521(2) 0.0463(15) 0.069(6) Uiso 0.5 1 d D U P A -1
H39A H 0.2163 0.4576 0.0895 0.104 Uiso 0.5 1 calc R U P A -1
H39B H 0.1933 0.5677 0.0492 0.104 Uiso 0.5 1 calc R U P A -1
H39C H 0.2092 0.4783 -0.0061 0.104 Uiso 0.5 1 calc R U P A -1
C40 C 0.5016(9) 0.889(2) 0.7729(18) 0.051(4) Uani 0.303(6) 1 d . U P B -1
H40A H 0.4841 0.8355 0.7796 0.062 Uiso 0.303(6) 1 calc R U P B -1
H40B H 0.5176 0.8331 0.7598 0.062 Uiso 0.303(6) 1 calc R U P B -1
Cl1 Cl 0.51645(19) 0.9597(7) 0.8630(7) 0.053(2) Uani 0.303(6) 1 d . U P B -1
Cl2 Cl 0.4887(2) 0.9882(10) 0.6906(7) 0.069(3) Uani 0.303(6) 1 d . U P B -1
W1 W 0.38771(2) 0.42738(2) 0.38198(2) 0.02061(7) Uani 1 1 d . . . . .
I1 I 0.41792(2) 0.28597(4) 0.28255(3) 0.03002(11) Uani 1 1 d . . . . .
P1 P 0.32087(4) 0.56822(15) 0.23553(9) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.37555(13) 0.1804(5) 0.4705(3) 0.0393(12) Uani 1 1 d . . . . .
N1 N 0.40670(12) 0.5987(5) 0.3305(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.42015(12) 0.6923(5) 0.3812(3) 0.0235(10) Uani 1 1 d . . . . .
N3 N 0.43296(13) 0.4386(5) 0.4701(3) 0.0276(11) Uani 1 1 d . . . . .
N4 N 0.44311(13) 0.5557(5) 0.5009(3) 0.0273(11) Uani 1 1 d . . . . .
N5 N 0.37605(12) 0.5545(4) 0.4721(3) 0.0217(9) Uani 1 1 d . . . . .
N6 N 0.39262(12) 0.6629(5) 0.4938(3) 0.0231(10) Uani 1 1 d . . . . .
B1 B 0.42465(17) 0.6772(7) 0.4726(4) 0.0258(13) Uani 1 1 d . . . . .
H1 H 0.4357 0.7524 0.5007 0.031 Uiso 1 1 calc R U . . .
C1 C 0.34663(14) 0.4731(6) 0.3068(4) 0.0241(11) Uani 1 1 d . . . . .
C2 C 0.34403(15) 0.3591(6) 0.3386(4) 0.0248(11) Uani 1 1 d . . . . .
C3 C 0.38094(16) 0.2742(6) 0.4387(4) 0.0283(13) Uani 1 1 d . . . . .
C4 C 0.32094(18) 0.2561(7) 0.3316(5) 0.0361(15) Uani 1 1 d . . . . .
H4A H 0.3038 0.2833 0.3557 0.054 Uiso 1 1 calc R U . . .
H4B H 0.3307 0.1811 0.3600 0.054 Uiso 1 1 calc R U . . .
H4C H 0.3130 0.2358 0.2746 0.054 Uiso 1 1 calc R U . . .
C5 C 0.28625(15) 0.5723(6) 0.2796(4) 0.0258(11) Uani 1 1 d . . . . .
C6 C 0.28038(16) 0.6629(7) 0.3331(4) 0.0315(14) Uani 1 1 d . . . . .
H6 H 0.2951 0.7280 0.3502 0.038 Uiso 1 1 calc R U . . .
C7 C 0.25322(18) 0.6604(8) 0.3626(5) 0.0377(16) Uani 1 1 d . . . . .
H7 H 0.2495 0.7234 0.3992 0.045 Uiso 1 1 calc R U . . .
C8 C 0.23170(18) 0.5645(8) 0.3377(6) 0.0410(17) Uani 1 1 d . . . . .
H8 H 0.2133 0.5617 0.3577 0.049 Uiso 1 1 calc R U . . .
C9 C 0.23710(19) 0.4747(9) 0.2847(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.2224 0.4093 0.2682 0.058 Uiso 1 1 calc R U . . .
C10 C 0.26396(17) 0.4780(7) 0.2544(5) 0.0363(15) Uani 1 1 d . . . . .
H10 H 0.2672 0.4162 0.2166 0.044 Uiso 1 1 calc R U . . .
C11 C 0.33570(15) 0.7286(6) 0.2498(4) 0.0250(12) Uani 1 1 d . . . . .
C12 C 0.34782(15) 0.7852(6) 0.3230(4) 0.0260(12) Uani 1 1 d . . . . .
H12 H 0.3493 0.7380 0.3712 0.031 Uiso 1 1 calc R U . . .
C13 C 0.35793(16) 0.9096(6) 0.3278(5) 0.0336(14) Uani 1 1 d . . . . .
H13 H 0.3657 0.9479 0.3786 0.040 Uiso 1 1 calc R U . . .
C14 C 0.35647(17) 0.9770(7) 0.2569(5) 0.0371(16) Uani 1 1 d . . . . .
H14 H 0.3640 1.0613 0.2594 0.045 Uiso 1 1 calc R U . . .
C15 C 0.34434(17) 0.9235(7) 0.1832(5) 0.0358(15) Uani 1 1 d . . . . .
H15 H 0.3429 0.9714 0.1353 0.043 Uiso 1 1 calc R U . . .
C16 C 0.33418(16) 0.7999(7) 0.1790(4) 0.0298(13) Uani 1 1 d . . . . .
H16 H 0.3261 0.7627 0.1279 0.036 Uiso 1 1 calc R U . . .
C17 C 0.40681(14) 0.6390(6) 0.2552(4) 0.0238(11) Uani 1 1 d . . . . .
C18 C 0.41986(15) 0.7602(7) 0.2567(5) 0.0315(14) Uani 1 1 d . . . . .
C19 C 0.42798(15) 0.7914(6) 0.3400(4) 0.0286(13) Uani 1 1 d . . . . .
C20 C 0.39400(16) 0.5690(7) 0.1792(4) 0.0300(13) Uani 1 1 d . . . . .
H20A H 0.3813 0.6262 0.1403 0.045 Uiso 1 1 calc R U . . .
H20B H 0.3813 0.4986 0.1907 0.045 Uiso 1 1 calc R U . . .
H20C H 0.4110 0.5364 0.1567 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4241(2) 0.8377(8) 0.1886(5) 0.0428(18) Uani 1 1 d . . . . .
H21A H 0.4065 0.8252 0.1430 0.064 Uiso 1 1 calc R U . . .
H21B H 0.4432 0.8131 0.1727 0.064 Uiso 1 1 calc R U . . .
H21C H 0.4253 0.9269 0.2043 0.064 Uiso 1 1 calc R U . . .
C22 C 0.44156(19) 0.9109(7) 0.3776(5) 0.0381(16) Uani 1 1 d . . . . .
H22A H 0.4422 0.9733 0.3353 0.057 Uiso 1 1 calc R U . . .
H22B H 0.4626 0.8951 0.4084 0.057 Uiso 1 1 calc R U . . .
H22C H 0.4289 0.9433 0.4137 0.057 Uiso 1 1 calc R U . . .
C23 C 0.45303(16) 0.3527(7) 0.5125(4) 0.0304(13) Uani 1 1 d . . . . .
C24 C 0.47539(15) 0.4153(8) 0.5694(4) 0.0347(16) Uani 1 1 d . . . . .
C25 C 0.46839(16) 0.5420(8) 0.5614(4) 0.0327(15) Uani 1 1 d . . . . .
C26 C 0.45143(19) 0.2131(7) 0.4960(5) 0.0391(17) Uani 1 1 d . . . . .
H26A H 0.4724 0.1777 0.5077 0.059 Uiso 1 1 calc R U . . .
H26B H 0.4418 0.1984 0.4391 0.059 Uiso 1 1 calc R U . . .
H26C H 0.4391 0.1722 0.5302 0.059 Uiso 1 1 calc R U . . .
C27 C 0.50186(19) 0.3547(10) 0.6277(5) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.5194 0.4133 0.6394 0.076 Uiso 1 1 calc R U . . .
H27B H 0.5081 0.2773 0.6038 0.076 Uiso 1 1 calc R U . . .
H27C H 0.4954 0.3340 0.6778 0.076 Uiso 1 1 calc R U . . .
C28 C 0.48444(18) 0.6508(10) 0.6083(5) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.5048 0.6238 0.6387 0.070 Uiso 1 1 calc R U . . .
H28B H 0.4721 0.6812 0.6459 0.070 Uiso 1 1 calc R U . . .
H28C H 0.4869 0.7189 0.5713 0.070 Uiso 1 1 calc R U . . .
C29 C 0.35071(15) 0.5628(6) 0.5053(3) 0.0227(11) Uani 1 1 d . . . . .
C30 C 0.35101(15) 0.6764(6) 0.5465(4) 0.0259(12) Uani 1 1 d . . . . .
C31 C 0.37835(15) 0.7364(6) 0.5390(4) 0.0262(12) Uani 1 1 d . . . . .
C32 C 0.32643(16) 0.4630(6) 0.4969(4) 0.0286(13) Uani 1 1 d . . . . .
H32A H 0.3170 0.4649 0.5440 0.043 Uiso 1 1 calc R U . . .
H32B H 0.3358 0.3801 0.4932 0.043 Uiso 1 1 calc R U . . .
H32C H 0.3105 0.4785 0.4480 0.043 Uiso 1 1 calc R U . . .
C33 C 0.32760(19) 0.7242(7) 0.5913(5) 0.0389(17) Uani 1 1 d . . . . .
H33A H 0.3375 0.7355 0.6483 0.058 Uiso 1 1 calc R U . . .
H33B H 0.3107 0.6630 0.5864 0.058 Uiso 1 1 calc R U . . .
H33C H 0.3194 0.8052 0.5684 0.058 Uiso 1 1 calc R U . . .
C34 C 0.39076(18) 0.8619(6) 0.5722(4) 0.0331(14) Uani 1 1 d . . . . .
H34A H 0.3850 0.8768 0.6239 0.050 Uiso 1 1 calc R U . . .
H34B H 0.3821 0.9288 0.5341 0.050 Uiso 1 1 calc R U . . .
H34C H 0.4133 0.8621 0.5801 0.050 Uiso 1 1 calc R U . . .


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

# 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
C35 C36 1.555(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.513(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.513(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.561(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Cl1 1.70(3) . ?
C40 Cl2 1.74(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
W1 C3 1.944(7) . ?
W1 C1 2.043(6) . ?
W1 C2 2.048(6) . ?
W1 N5 2.183(5) . ?
W1 N3 2.231(6) . ?
W1 N1 2.255(5) . ?
W1 I1 2.8045(8) . ?
P1 C1 1.784(6) . ?
P1 C11 1.820(7) . ?
P1 C5 1.847(7) . ?
O1 C3 1.181(8) . ?
N1 C17 1.348(8) . ?
N1 N2 1.363(7) . ?
N2 C19 1.348(8) . ?
N2 B1 1.531(9) . ?
N3 C23 1.364(8) . ?
N3 N4 1.383(8) . ?
N4 C25 1.354(8) . ?
N4 B1 1.545(9) . ?
N5 C29 1.364(8) . ?
N5 N6 1.370(7) . ?
N6 C31 1.343(8) . ?
N6 B1 1.545(9) . ?
B1 H1 1.0000 . ?
C1 C2 1.339(9) . ?
C2 C4 1.483(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.386(9) . ?
C5 C10 1.405(9) . ?
C6 C7 1.400(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 C16 1.409(9) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.406(9) . ?
C17 C20 1.491(9) . ?
C18 C19 1.423(10) . ?
C18 C21 1.464(10) . ?
C19 C22 1.485(10) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.393(11) . ?
C23 C26 1.505(11) . ?
C24 C25 1.377(11) . ?
C24 C27 1.505(10) . ?
C25 C28 1.492(12) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.390(8) . ?
C29 C32 1.493(9) . ?
C30 C31 1.398(9) . ?
C30 C33 1.501(9) . ?
C31 C34 1.501(9) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 121.6(14) . . ?
C37 C36 H36A 106.9 . . ?
C35 C36 H36A 106.9 . . ?
C37 C36 H36B 106.9 . . ?
C35 C36 H36B 106.9 . . ?
H36A C36 H36B 106.7 . . ?
C36 C37 C38 124.0(16) . . ?
C36 C37 H37A 106.3 . . ?
C38 C37 H37A 106.3 . . ?
C36 C37 H37B 106.3 . . ?
C38 C37 H37B 106.3 . . ?
H37A C37 H37B 106.4 . . ?
C37 C38 C39 121.4(14) . . ?
C37 C38 H38A 107.0 . . ?
C39 C38 H38A 107.0 . . ?
C37 C38 H38B 107.0 . . ?
C39 C38 H38B 107.0 . . ?
H38A C38 H38B 106.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl1 C40 Cl2 117.1(16) . . ?
Cl1 C40 H40A 108.0 . . ?
Cl2 C40 H40A 108.0 . . ?
Cl1 C40 H40B 108.0 . . ?
Cl2 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C3 W1 C1 107.2(3) . . ?
C3 W1 C2 69.4(3) . . ?
C1 W1 C2 38.2(2) . . ?
C3 W1 N5 94.7(2) . . ?
C1 W1 N5 88.8(2) . . ?
C2 W1 N5 97.0(2) . . ?
C3 W1 N3 85.6(3) . . ?
C1 W1 N3 163.1(2) . . ?
C2 W1 N3 154.5(2) . . ?
N5 W1 N3 79.10(19) . . ?
C3 W1 N1 167.1(2) . . ?
C1 W1 N1 85.6(2) . . ?
C2 W1 N1 123.2(2) . . ?
N5 W1 N1 86.56(18) . . ?
N3 W1 N1 82.0(2) . . ?
C3 W1 I1 89.86(19) . . ?
C1 W1 I1 103.10(17) . . ?
C2 W1 I1 97.55(17) . . ?
N5 W1 I1 165.44(14) . . ?
N3 W1 I1 87.49(14) . . ?
N1 W1 I1 85.97(13) . . ?
C1 P1 C11 106.1(3) . . ?
C1 P1 C5 101.8(3) . . ?
C11 P1 C5 103.4(3) . . ?
C17 N1 N2 106.1(5) . . ?
C17 N1 W1 134.5(4) . . ?
N2 N1 W1 119.3(4) . . ?
C19 N2 N1 111.5(5) . . ?
C19 N2 B1 128.0(6) . . ?
N1 N2 B1 120.5(5) . . ?
C23 N3 N4 106.1(5) . . ?
C23 N3 W1 135.0(5) . . ?
N4 N3 W1 118.2(4) . . ?
C25 N4 N3 109.8(6) . . ?
C25 N4 B1 128.4(6) . . ?
N3 N4 B1 121.5(5) . . ?
C29 N5 N6 106.0(5) . . ?
C29 N5 W1 132.1(4) . . ?
N6 N5 W1 120.8(4) . . ?
C31 N6 N5 110.4(5) . . ?
C31 N6 B1 130.2(5) . . ?
N5 N6 B1 119.0(5) . . ?
N2 B1 N6 108.8(5) . . ?
N2 B1 N4 110.3(5) . . ?
N6 B1 N4 107.3(5) . . ?
N2 B1 H1 110.1 . . ?
N6 B1 H1 110.1 . . ?
N4 B1 H1 110.1 . . ?
C2 C1 P1 133.3(5) . . ?
C2 C1 W1 71.1(4) . . ?
P1 C1 W1 155.6(4) . . ?
C1 C2 C4 138.6(6) . . ?
C1 C2 W1 70.7(4) . . ?
C4 C2 W1 150.5(5) . . ?
O1 C3 W1 176.8(7) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 118.3(6) . . ?
C6 C5 P1 124.9(5) . . ?
C10 C5 P1 116.8(5) . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.7(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C12 C11 C16 118.3(6) . . ?
C12 C11 P1 125.8(5) . . ?
C16 C11 P1 116.0(5) . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 118.9(7) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N1 C17 C18 111.0(6) . . ?
N1 C17 C20 125.8(6) . . ?
C18 C17 C20 123.2(6) . . ?
C17 C18 C19 104.2(6) . . ?
C17 C18 C21 128.4(7) . . ?
C19 C18 C21 127.5(7) . . ?
N2 C19 C18 107.2(6) . . ?
N2 C19 C22 124.6(7) . . ?
C18 C19 C22 128.1(6) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 109.5(6) . . ?
N3 C23 C26 123.9(7) . . ?
C24 C23 C26 126.5(6) . . ?
C25 C24 C23 106.5(6) . . ?
C25 C24 C27 127.4(8) . . ?
C23 C24 C27 126.1(8) . . ?
N4 C25 C24 108.1(7) . . ?
N4 C25 C28 122.9(7) . . ?
C24 C25 C28 129.0(7) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 110.2(5) . . ?
N5 C29 C32 123.7(5) . . ?
C30 C29 C32 126.1(6) . . ?
C29 C30 C31 105.2(5) . . ?
C29 C30 C33 127.9(6) . . ?
C31 C30 C33 126.9(6) . . ?
N6 C31 C30 108.2(6) . . ?
N6 C31 C34 123.3(6) . . ?
C30 C31 C34 128.5(6) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C35 C36 C37 C38 -171(4) . . . . ?
C36 C37 C38 C39 -174(2) . . . . ?
C17 N1 N2 C19 1.6(7) . . . . ?
W1 N1 N2 C19 -175.1(4) . . . . ?
C17 N1 N2 B1 -178.5(5) . . . . ?
W1 N1 N2 B1 4.8(7) . . . . ?
C23 N3 N4 C25 -1.0(7) . . . . ?
W1 N3 N4 C25 171.2(4) . . . . ?
C23 N3 N4 B1 -175.1(6) . . . . ?
W1 N3 N4 B1 -2.9(8) . . . . ?
C29 N5 N6 C31 0.1(6) . . . . ?
W1 N5 N6 C31 169.5(4) . . . . ?
C29 N5 N6 B1 174.0(5) . . . . ?
W1 N5 N6 B1 -16.7(7) . . . . ?
C19 N2 B1 N6 118.1(7) . . . . ?
N1 N2 B1 N6 -61.8(7) . . . . ?
C19 N2 B1 N4 -124.5(7) . . . . ?
N1 N2 B1 N4 55.6(7) . . . . ?
C31 N6 B1 N2 -117.8(7) . . . . ?
N5 N6 B1 N2 69.8(7) . . . . ?
C31 N6 B1 N4 122.9(7) . . . . ?
N5 N6 B1 N4 -49.6(7) . . . . ?
C25 N4 B1 N2 129.8(7) . . . . ?
N3 N4 B1 N2 -57.4(8) . . . . ?
C25 N4 B1 N6 -111.8(7) . . . . ?
N3 N4 B1 N6 61.0(7) . . . . ?
C11 P1 C1 C2 160.4(6) . . . . ?
C5 P1 C1 C2 52.5(7) . . . . ?
C11 P1 C1 W1 -24.4(9) . . . . ?
C5 P1 C1 W1 -132.3(9) . . . . ?
P1 C1 C2 C4 2.1(13) . . . . ?
W1 C1 C2 C4 -175.8(9) . . . . ?
P1 C1 C2 W1 177.9(6) . . . . ?
C1 P1 C5 C6 90.9(6) . . . . ?
C11 P1 C5 C6 -19.0(6) . . . . ?
C1 P1 C5 C10 -91.1(6) . . . . ?
C11 P1 C5 C10 158.9(5) . . . . ?
C10 C5 C6 C7 0.9(10) . . . . ?
P1 C5 C6 C7 178.8(6) . . . . ?
C5 C6 C7 C8 0.2(11) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C8 C9 C10 C5 1.5(14) . . . . ?
C6 C5 C10 C9 -1.7(11) . . . . ?
P1 C5 C10 C9 -179.8(7) . . . . ?
C1 P1 C11 C12 -40.2(6) . . . . ?
C5 P1 C11 C12 66.5(6) . . . . ?
C1 P1 C11 C16 140.4(5) . . . . ?
C5 P1 C11 C16 -113.0(5) . . . . ?
C16 C11 C12 C13 0.9(10) . . . . ?
P1 C11 C12 C13 -178.5(5) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C12 C13 C14 C15 2.1(11) . . . . ?
C13 C14 C15 C16 -1.8(11) . . . . ?
C14 C15 C16 C11 1.0(10) . . . . ?
C12 C11 C16 C15 -0.6(10) . . . . ?
P1 C11 C16 C15 178.9(5) . . . . ?
N2 N1 C17 C18 -1.0(7) . . . . ?
W1 N1 C17 C18 174.9(4) . . . . ?
N2 N1 C17 C20 -179.0(6) . . . . ?
W1 N1 C17 C20 -3.0(10) . . . . ?
N1 C17 C18 C19 0.2(7) . . . . ?
C20 C17 C18 C19 178.2(6) . . . . ?
N1 C17 C18 C21 -179.4(7) . . . . ?
C20 C17 C18 C21 -1.4(11) . . . . ?
N1 N2 C19 C18 -1.4(7) . . . . ?
B1 N2 C19 C18 178.7(6) . . . . ?
N1 N2 C19 C22 176.7(6) . . . . ?
B1 N2 C19 C22 -3.2(10) . . . . ?
C17 C18 C19 N2 0.7(7) . . . . ?
C21 C18 C19 N2 -179.6(7) . . . . ?
C17 C18 C19 C22 -177.3(7) . . . . ?
C21 C18 C19 C22 2.3(12) . . . . ?
N4 N3 C23 C24 0.3(7) . . . . ?
W1 N3 C23 C24 -170.0(5) . . . . ?
N4 N3 C23 C26 -177.0(6) . . . . ?
W1 N3 C23 C26 12.7(10) . . . . ?
N3 C23 C24 C25 0.5(8) . . . . ?
C26 C23 C24 C25 177.8(7) . . . . ?
N3 C23 C24 C27 -179.5(7) . . . . ?
C26 C23 C24 C27 -2.2(12) . . . . ?
N3 N4 C25 C24 1.4(8) . . . . ?
B1 N4 C25 C24 174.9(6) . . . . ?
N3 N4 C25 C28 -178.6(6) . . . . ?
B1 N4 C25 C28 -5.0(11) . . . . ?
C23 C24 C25 N4 -1.2(8) . . . . ?
C27 C24 C25 N4 178.8(7) . . . . ?
C23 C24 C25 C28 178.8(7) . . . . ?
C27 C24 C25 C28 -1.2(13) . . . . ?
N6 N5 C29 C30 1.0(7) . . . . ?
W1 N5 C29 C30 -166.6(4) . . . . ?
N6 N5 C29 C32 -179.5(5) . . . . ?
W1 N5 C29 C32 12.9(9) . . . . ?
N5 C29 C30 C31 -1.8(7) . . . . ?
C32 C29 C30 C31 178.8(6) . . . . ?
N5 C29 C30 C33 179.7(7) . . . . ?
C32 C29 C30 C33 0.2(11) . . . . ?
N5 N6 C31 C30 -1.2(7) . . . . ?
B1 N6 C31 C30 -174.2(6) . . . . ?
N5 N6 C31 C34 -179.9(6) . . . . ?
B1 N6 C31 C34 7.1(11) . . . . ?
C29 C30 C31 N6 1.8(7) . . . . ?
C33 C30 C31 N6 -179.6(7) . . . . ?
C29 C30 C31 C34 -179.6(7) . . . . ?
C33 C30 C31 C34 -1.0(12) . . . . ?

_refine_diff_density_max         3.691
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.209


_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_is_hl357
_database_code_depnum_ccdc_archive 'CCDC 2093321'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
Bis(1,3-diphenylphosphinyl)propane-ruthenium(I)chloride
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.77(C54 H52 Cl1 P4 Ru), 0.23(C54 H52 Cl2 P4 Ru),0.89(C4 H8 O)'
_chemical_formula_sum            'C57.57 H59.14 Cl1.23 O0.89 P4 Ru'
_chemical_formula_weight         1033.77

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

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

# 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                   13.1304(9)
_cell_length_b                   10.5290(7)
_cell_length_c                   35.658(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.466(2)
_cell_angle_gamma                90
_cell_volume                     4847.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      32.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106999
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14139
_reflns_number_gt                11797
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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)+(0.0164P)²+14.1107P] 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         14139
_refine_ls_number_parameters     681
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.005
_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
O1 O 0.2665(4) 0.9123(4) 0.61189(12) 0.0698(12) Uani 0.893(6) 1 d . U P . .
C55 C 0.2820(5) 1.0223(6) 0.63455(16) 0.0608(13) Uani 0.893(6) 1 d . U P . .
H55A H 0.2356 1.0911 0.6228 0.073 Uiso 0.893(6) 1 calc R U P . .
H55B H 0.3545 1.0517 0.6371 0.073 Uiso 0.893(6) 1 calc R U P . .
C56 C 0.2579(6) 0.9882(6) 0.67376(18) 0.0671(14) Uani 0.893(6) 1 d . U P . .
H56A H 0.3135 1.0183 0.6944 0.081 Uiso 0.893(6) 1 calc R U P . .
H56B H 0.1913 1.0261 0.6773 0.081 Uiso 0.893(6) 1 calc R U P . .
C57 C 0.2521(7) 0.8508(6) 0.6734(2) 0.0828(16) Uani 0.893(6) 1 d . U P . .
H57A H 0.1972 0.8204 0.6870 0.099 Uiso 0.893(6) 1 calc R U P . .
H57B H 0.3190 0.8125 0.6853 0.099 Uiso 0.893(6) 1 calc R U P . .
C58 C 0.2264(6) 0.8205(6) 0.63190(18) 0.0718(15) Uani 0.893(6) 1 d . U P . .
H58A H 0.2557 0.7368 0.6270 0.086 Uiso 0.893(6) 1 calc R U P . .
H58B H 0.1503 0.8165 0.6236 0.086 Uiso 0.893(6) 1 calc R U P . .
Ru01 Ru 0.82956(2) 0.53053(2) 0.62539(2) 0.01062(5) Uani 1 1 d . . . . .
Cl1 Cl 0.92845(6) 0.73952(7) 0.63671(2) 0.01912(14) Uani 1 1 d . . . . .
P1 P 0.84330(5) 0.45695(7) 0.68939(2) 0.01201(13) Uani 1 1 d . . . . .
P2 P 0.67162(6) 0.62937(7) 0.63348(2) 0.01253(14) Uani 1 1 d . . . . .
P3 P 0.79646(5) 0.56951(7) 0.55973(2) 0.01145(13) Uani 1 1 d D . . . .
P4 P 0.99164(5) 0.44350(7) 0.61709(2) 0.01074(13) Uani 1 1 d . . . . .
C1 C 0.7138(2) 0.4426(3) 0.70244(8) 0.0168(6) Uani 1 1 d . . . . .
H1A H 0.6659 0.4028 0.6810 0.020 Uiso 1 1 calc R U . . .
H1B H 0.7186 0.3859 0.7248 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6691(2) 0.5704(3) 0.71182(8) 0.0211(6) Uani 1 1 d . . . . .
H2A H 0.7053 0.5975 0.7374 0.025 Uiso 1 1 calc R U . . .
H2B H 0.5952 0.5580 0.7134 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6766(2) 0.6779(3) 0.68353(8) 0.0167(6) Uani 1 1 d . . . . .
H3A H 0.7423 0.7241 0.6922 0.020 Uiso 1 1 calc R U . . .
H3B H 0.6193 0.7383 0.6844 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8890(2) 0.2938(3) 0.69889(7) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.9916(2) 0.2673(3) 0.71606(8) 0.0183(6) Uani 1 1 d . . . . .
H5 H 1.0375 0.3351 0.7249 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0268(3) 0.1427(3) 0.72028(9) 0.0251(7) Uani 1 1 d . . . . .
H6 H 1.0966 0.1262 0.7317 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9611(3) 0.0429(3) 0.70796(9) 0.0281(7) Uani 1 1 d . . . . .
H7 H 0.9860 -0.0420 0.7101 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8588(3) 0.0678(3) 0.69256(9) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.8125 -0.0007 0.6851 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8228(3) 0.1917(3) 0.68789(8) 0.0205(6) Uani 1 1 d . . . . .
H9 H 0.7522 0.2071 0.6771 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9068(2) 0.5392(3) 0.73343(7) 0.0144(5) Uani 1 1 d . . . . .
C11 C 0.9101(2) 0.4791(3) 0.76863(8) 0.0208(6) Uani 1 1 d . . . . .
H11 H 0.8876 0.3935 0.7693 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9456(3) 0.5422(3) 0.80259(8) 0.0243(7) Uani 1 1 d . . . . .
H12 H 0.9475 0.5000 0.8263 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9786(3) 0.6677(3) 0.80183(9) 0.0236(7) Uani 1 1 d . . . . .
H13 H 1.0029 0.7118 0.8250 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9756(2) 0.7277(3) 0.76713(8) 0.0199(6) Uani 1 1 d . . . . .
H14 H 0.9982 0.8132 0.7666 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9400(2) 0.6642(3) 0.73308(8) 0.0158(5) Uani 1 1 d . . . . .
H15 H 0.9383 0.7067 0.7095 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6295(2) 0.7863(3) 0.61284(8) 0.0149(5) Uani 1 1 d . . . . .
C17 C 0.7014(2) 0.8852(3) 0.61853(9) 0.0189(6) Uani 1 1 d . . . . .
H17 H 0.7713 0.8676 0.6296 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6723(3) 1.0085(3) 0.60824(9) 0.0236(7) Uani 1 1 d . . . . .
H18 H 0.7225 1.0746 0.6121 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5709(3) 1.0360(3) 0.59239(9) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.5506 1.1210 0.5860 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4993(3) 0.9389(3) 0.58598(9) 0.0251(7) Uani 1 1 d . . . . .
H20 H 0.4297 0.9573 0.5747 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5279(2) 0.8144(3) 0.59584(8) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.4780 0.7483 0.5910 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5499(2) 0.5381(3) 0.62411(8) 0.0148(5) Uani 1 1 d . . . . .
C23 C 0.4677(2) 0.5683(3) 0.64252(8) 0.0195(6) Uani 1 1 d . . . . .
H23 H 0.4741 0.6382 0.6596 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3766(2) 0.4978(3) 0.63623(10) 0.0251(7) Uani 1 1 d . . . . .
H24 H 0.3222 0.5183 0.6495 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3654(3) 0.3978(3) 0.61056(10) 0.0266(7) Uani 1 1 d . . . . .
H25 H 0.3031 0.3498 0.6059 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4457(3) 0.3682(3) 0.59172(10) 0.0264(7) Uani 1 1 d . . . . .
H26 H 0.4376 0.3009 0.5737 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5381(3) 0.4361(3) 0.59896(9) 0.0222(6) Uani 1 1 d . . . . .
H27 H 0.5935 0.4124 0.5866 0.027 Uiso 1 1 calc R U . . .
C28 C 0.9052(2) 0.6464(3) 0.54239(8) 0.0150(5) Uani 1 1 d . . . . .
H28A H 0.8826 0.6686 0.5152 0.018 Uiso 1 1 calc R U . . .
H28B H 0.9224 0.7265 0.5567 0.018 Uiso 1 1 calc R U . . .
C29 C 1.0028(2) 0.5659(3) 0.54628(8) 0.0172(6) Uani 1 1 d . . . . .
H29A H 1.0514 0.6072 0.5319 0.021 Uiso 1 1 calc R U . . .
H29B H 0.9842 0.4821 0.5344 0.021 Uiso 1 1 calc R U . . .
C30 C 1.0586(2) 0.5449(3) 0.58732(8) 0.0143(5) Uani 1 1 d . . . . .
H30A H 1.0709 0.6288 0.5999 0.017 Uiso 1 1 calc R U . . .
H30B H 1.1272 0.5068 0.5866 0.017 Uiso 1 1 calc R U . . .
C31 C 0.6913(2) 0.6735(3) 0.53668(7) 0.0142(5) Uani 1 1 d . . . . .
C32 C 0.7086(2) 0.8002(3) 0.52873(9) 0.0184(6) Uani 1 1 d . . . . .
H32 H 0.7754 0.8361 0.5368 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6289(3) 0.8747(3) 0.50912(9) 0.0249(7) Uani 1 1 d . . . . .
H33 H 0.6420 0.9606 0.5033 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5308(3) 0.8246(3) 0.49798(9) 0.0229(7) Uani 1 1 d . . . . .
H34 H 0.4767 0.8761 0.4846 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5115(2) 0.7005(3) 0.50624(8) 0.0196(6) Uani 1 1 d . . . . .
H35 H 0.4438 0.6663 0.4990 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5914(2) 0.6247(3) 0.52532(8) 0.0170(6) Uani 1 1 d . . . . .
H36 H 0.5778 0.5386 0.5307 0.020 Uiso 1 1 calc R U . . .
C37A C 0.7709(4) 0.4314(5) 0.52794(13) 0.0137(10) Uani 0.774(3) 1 d D . P A 1
C38A C 0.7519(5) 0.4479(5) 0.48827(15) 0.0160(9) Uani 0.774(3) 1 d . . P A 1
H38A H 0.7482 0.5312 0.4779 0.019 Uiso 0.774(3) 1 calc R U P A 1
C39A C 0.7385(4) 0.3438(5) 0.46412(13) 0.0187(9) Uani 0.774(3) 1 d . . P A 1
H39A H 0.7243 0.3561 0.4373 0.022 Uiso 0.774(3) 1 calc R U P A 1
C40A C 0.7455(4) 0.2217(5) 0.47892(15) 0.0225(10) Uani 0.774(3) 1 d . . P A 1
H40A H 0.7392 0.1503 0.4624 0.027 Uiso 0.774(3) 1 calc R U P A 1
C41A C 0.7621(3) 0.2048(4) 0.51830(13) 0.0207(9) Uani 0.774(3) 1 d . . P A 1
H41A H 0.7661 0.1215 0.5286 0.025 Uiso 0.774(3) 1 calc R U P A 1
C42A C 0.7727(3) 0.3088(4) 0.54247(12) 0.0163(8) Uani 0.774(3) 1 d . . P A 1
H42A H 0.7813 0.2962 0.5692 0.020 Uiso 0.774(3) 1 calc R U P A 1
C43A C 1.0044(9) 0.2871(9) 0.5962(3) 0.0133(13) Uani 0.774(3) 1 d . . P A 1
C44A C 1.0633(7) 0.2624(9) 0.5679(3) 0.0176(15) Uani 0.774(3) 1 d . . P A 1
H44A H 1.0985 0.3304 0.5583 0.021 Uiso 0.774(3) 1 calc R U P A 1
C45A C 1.0714(6) 0.1409(10) 0.5538(2) 0.0254(16) Uani 0.774(3) 1 d . . P A 1
H45A H 1.1097 0.1268 0.5340 0.030 Uiso 0.774(3) 1 calc R U P A 1
C46A C 1.0240(5) 0.0406(9) 0.5685(3) 0.0269(15) Uani 0.774(3) 1 d . . P A 1
H46A H 1.0304 -0.0428 0.5590 0.032 Uiso 0.774(3) 1 calc R U P A 1
C47A C 0.9671(6) 0.0610(10) 0.5969(3) 0.0244(17) Uani 0.774(3) 1 d . . P A 1
H47A H 0.9350 -0.0082 0.6073 0.029 Uiso 0.774(3) 1 calc R U P A 1
C48A C 0.9570(8) 0.1839(11) 0.6102(3) 0.0181(16) Uani 0.774(3) 1 d . . P A 1
H48A H 0.9166 0.1976 0.6294 0.022 Uiso 0.774(3) 1 calc R U P A 1
Cl2 Cl 0.7386(2) 0.3205(3) 0.61237(9) 0.0176(10) Uani 0.226(3) 1 d . . P A 2
C37B C 0.7763(15) 0.4388(10) 0.5212(4) 0.017(2) Uani 0.226(3) 1 d DG U P A 2
C38B C 0.7397(16) 0.4709(9) 0.4834(4) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H38B H 0.7226 0.5566 0.4766 0.020 Uiso 0.226(3) 1 calc R U P A 2
C39B C 0.7280(13) 0.3777(12) 0.4553(3) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H39B H 0.7030 0.3996 0.4294 0.021 Uiso 0.226(3) 1 calc R U P A 2
C40B C 0.7531(10) 0.2523(10) 0.4651(3) 0.018(2) Uani 0.226(3) 1 d G U P A 2
H40B H 0.7451 0.1885 0.4460 0.021 Uiso 0.226(3) 1 calc R U P A 2
C41B C 0.7897(9) 0.2201(8) 0.5030(3) 0.018(2) Uani 0.226(3) 1 d G U P A 2
H41B H 0.8068 0.1344 0.5097 0.022 Uiso 0.226(3) 1 calc R U P A 2
C42B C 0.8013(10) 0.3134(11) 0.5310(3) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H42B H 0.8264 0.2914 0.5569 0.021 Uiso 0.226(3) 1 calc R U P A 2
C43B C 0.993(3) 0.280(3) 0.5956(11) 0.015(3) Uani 0.226(3) 1 d G U P A 2
C44B C 1.045(2) 0.257(3) 0.5659(10) 0.016(3) Uani 0.226(3) 1 d G U P A 2
H44B H 1.0803 0.3245 0.5558 0.019 Uiso 0.226(3) 1 calc R U P A 2
C45B C 1.0470(17) 0.135(3) 0.5508(8) 0.016(3) Uani 0.226(3) 1 d G U P A 2
H45B H 1.0831 0.1199 0.5304 0.019 Uiso 0.226(3) 1 calc R U P A 2
C46B C 0.9960(14) 0.037(2) 0.5655(8) 0.017(3) Uani 0.226(3) 1 d G U P A 2
H46B H 0.9971 -0.0463 0.5551 0.020 Uiso 0.226(3) 1 calc R U P A 2
C47B C 0.9433(19) 0.060(3) 0.5953(9) 0.014(3) Uani 0.226(3) 1 d G U P A 2
H47B H 0.9084 -0.0079 0.6053 0.017 Uiso 0.226(3) 1 calc R U P A 2
C48B C 0.942(3) 0.181(3) 0.6103(9) 0.015(3) Uani 0.226(3) 1 d G U P A 2
H48B H 0.9056 0.1967 0.6307 0.017 Uiso 0.226(3) 1 calc R U P A 2
C49 C 1.0985(2) 0.4333(3) 0.65881(7) 0.0134(5) Uani 1 1 d . . . . .
C50 C 1.1636(2) 0.3282(3) 0.66581(8) 0.0179(6) Uani 1 1 d . . . . .
H50 H 1.1536 0.2577 0.6489 0.022 Uiso 1 1 calc R U . . .
C51 C 1.2432(2) 0.3261(3) 0.69745(9) 0.0224(6) Uani 1 1 d . . . . .
H51 H 1.2877 0.2544 0.7019 0.027 Uiso 1 1 calc R U . . .
C52 C 1.2582(2) 0.4272(3) 0.72236(9) 0.0256(7) Uani 1 1 d . . . . .
H52 H 1.3118 0.4244 0.7442 0.031 Uiso 1 1 calc R U . . .
C53 C 1.1947(2) 0.5328(3) 0.71543(9) 0.0242(7) Uani 1 1 d . . . . .
H53 H 1.2052 0.6031 0.7324 0.029 Uiso 1 1 calc R U . . .
C54 C 1.1154(2) 0.5360(3) 0.68365(8) 0.0177(6) Uani 1 1 d . . . . .
H54 H 1.0726 0.6091 0.6789 0.021 Uiso 1 1 calc R U . . .


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

# 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
O1 C58 1.363(7) . ?
O1 C55 1.406(6) . ?
C55 C56 1.531(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.449(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.492(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Ru01 P3 2.3386(7) . ?
Ru01 P2 2.3841(8) . ?
Ru01 P4 2.3843(7) . ?
Ru01 P1 2.3856(7) . ?
Ru01 Cl2 2.516(3) . ?
Ru01 Cl1 2.5497(8) . ?
P1 C4 1.831(3) . ?
P1 C1 1.849(3) . ?
P1 C10 1.854(3) . ?
P2 C22 1.842(3) . ?
P2 C3 1.846(3) . ?
P2 C16 1.852(3) . ?
P3 C31 1.835(3) . ?
P3 C37A 1.837(4) . ?
P3 C28 1.843(3) . ?
P3 C37B 1.929(9) . ?
P4 C43A 1.828(9) . ?
P4 C30 1.838(3) . ?
P4 C49 1.853(3) . ?
P4 C43B 1.89(3) . ?
C1 C2 1.529(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.531(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.393(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.387(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.392(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.521(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.391(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C42A 1.390(6) . ?
C37A C38A 1.402(5) . ?
C38A C39A 1.386(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.386(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.393(6) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.384(6) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C48A 1.389(6) . ?
C43A C44A 1.401(5) . ?
C44A C45A 1.386(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.376(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.380(7) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.393(6) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.393(4) . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

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
C58 O1 C55 108.2(4) . . ?
O1 C55 C56 107.4(5) . . ?
O1 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O1 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C57 C56 C55 104.2(5) . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C56 C57 C58 102.9(6) . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
O1 C58 C57 109.2(5) . . ?
O1 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O1 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
P3 Ru01 P2 92.12(3) . . ?
P3 Ru01 P4 87.19(2) . . ?
P2 Ru01 P4 176.72(3) . . ?
P3 Ru01 P1 169.32(3) . . ?
P2 Ru01 P1 86.70(3) . . ?
P4 Ru01 P1 94.57(2) . . ?
P3 Ru01 Cl2 88.50(7) . . ?
P2 Ru01 Cl2 90.68(8) . . ?
P4 Ru01 Cl2 92.50(8) . . ?
P1 Ru01 Cl2 80.91(7) . . ?
P3 Ru01 Cl1 90.21(2) . . ?
P2 Ru01 Cl1 91.91(3) . . ?
P4 Ru01 Cl1 84.89(3) . . ?
P1 Ru01 Cl1 100.43(2) . . ?
Cl2 Ru01 Cl1 177.15(8) . . ?
C4 P1 C1 99.34(13) . . ?
C4 P1 C10 101.54(13) . . ?
C1 P1 C10 96.76(13) . . ?
C4 P1 Ru01 116.55(9) . . ?
C1 P1 Ru01 110.73(9) . . ?
C10 P1 Ru01 127.07(10) . . ?
C22 P2 C3 101.34(13) . . ?
C22 P2 C16 101.92(13) . . ?
C3 P2 C16 95.32(13) . . ?
C22 P2 Ru01 119.70(10) . . ?
C3 P2 Ru01 111.04(10) . . ?
C16 P2 Ru01 123.02(10) . . ?
C31 P3 C37A 99.07(19) . . ?
C31 P3 C28 98.83(13) . . ?
C37A P3 C28 101.9(2) . . ?
C31 P3 C37B 96.4(5) . . ?
C28 P3 C37B 95.1(6) . . ?
C31 P3 Ru01 122.75(9) . . ?
C37A P3 Ru01 117.32(16) . . ?
C28 P3 Ru01 113.48(9) . . ?
C37B P3 Ru01 124.4(4) . . ?
C43A P4 C30 101.4(3) . . ?
C43A P4 C49 99.4(3) . . ?
C30 P4 C49 97.19(12) . . ?
C30 P4 C43B 104.9(11) . . ?
C49 P4 C43B 102.3(12) . . ?
C43A P4 Ru01 123.1(4) . . ?
C30 P4 Ru01 112.33(10) . . ?
C49 P4 Ru01 119.04(9) . . ?
C43B P4 Ru01 118.3(12) . . ?
C2 C1 P1 113.0(2) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 115.6(2) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 P2 115.9(2) . . ?
C2 C3 H3A 108.3 . . ?
P2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
P2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C9 C4 C5 118.0(3) . . ?
C9 C4 P1 120.3(2) . . ?
C5 C4 P1 121.6(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.6(3) . . ?
C15 C10 P1 122.0(2) . . ?
C11 C10 P1 119.0(2) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 P2 123.8(2) . . ?
C17 C16 P2 117.6(2) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 P2 120.8(2) . . ?
C23 C22 P2 121.0(2) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.6(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P3 114.6(2) . . ?
C29 C28 H28A 108.6 . . ?
P3 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
P3 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 114.7(2) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 P4 116.13(19) . . ?
C29 C30 H30A 108.3 . . ?
P4 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
P4 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P3 121.7(2) . . ?
C36 C31 P3 120.0(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42A C37A C38A 118.6(4) . . ?
C42A C37A P3 121.1(3) . . ?
C38A C37A P3 120.3(4) . . ?
C39A C38A C37A 120.6(4) . . ?
C39A C38A H38A 119.7 . . ?
C37A C38A H38A 119.7 . . ?
C38A C39A C40A 120.3(4) . . ?
C38A C39A H39A 119.8 . . ?
C40A C39A H39A 119.8 . . ?
C39A C40A C41A 119.3(4) . . ?
C39A C40A H40A 120.3 . . ?
C41A C40A H40A 120.3 . . ?
C42A C41A C40A 120.4(4) . . ?
C42A C41A H41A 119.8 . . ?
C40A C41A H41A 119.8 . . ?
C41A C42A C37A 120.6(4) . . ?
C41A C42A H42A 119.7 . . ?
C37A C42A H42A 119.7 . . ?
C48A C43A C44A 117.1(4) . . ?
C48A C43A P4 118.5(6) . . ?
C44A C43A P4 124.3(5) . . ?
C45A C44A C43A 121.4(4) . . ?
C45A C44A H44A 119.3 . . ?
C43A C44A H44A 119.3 . . ?
C46A C45A C44A 120.0(4) . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.1(4) . . ?
C45A C46A H46A 119.9 . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A C48A 119.5(4) . . ?
C46A C47A H47A 120.3 . . ?
C48A C47A H47A 120.3 . . ?
C43A C48A C47A 121.9(4) . . ?
C43A C48A H48A 119.1 . . ?
C47A C48A H48A 119.1 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B P3 119.8(8) . . ?
C42B C37B P3 120.2(8) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B P4 120.6(17) . . ?
C48B C43B P4 119.4(17) . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
C54 C49 C50 118.8(3) . . ?
C54 C49 P4 118.5(2) . . ?
C50 C49 P4 122.7(2) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.6(3) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?

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
C58 O1 C55 C56 5.9(8) . . . . ?
O1 C55 C56 C57 12.4(8) . . . . ?
C55 C56 C57 C58 -23.8(8) . . . . ?
C55 O1 C58 C57 -21.9(8) . . . . ?
C56 C57 C58 O1 29.4(9) . . . . ?
C4 P1 C1 C2 158.9(2) . . . . ?
C10 P1 C1 C2 56.0(2) . . . . ?
Ru01 P1 C1 C2 -77.9(2) . . . . ?
P1 C1 C2 C3 46.8(3) . . . . ?
C1 C2 C3 P2 30.8(3) . . . . ?
C22 P2 C3 C2 54.7(2) . . . . ?
C16 P2 C3 C2 158.0(2) . . . . ?
Ru01 P2 C3 C2 -73.5(2) . . . . ?
C1 P1 C4 C9 42.3(3) . . . . ?
C10 P1 C4 C9 141.3(2) . . . . ?
Ru01 P1 C4 C9 -76.6(2) . . . . ?
C1 P1 C4 C5 -139.9(2) . . . . ?
C10 P1 C4 C5 -41.0(3) . . . . ?
Ru01 P1 C4 C5 101.2(2) . . . . ?
C9 C4 C5 C6 2.9(4) . . . . ?
P1 C4 C5 C6 -174.9(2) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C6 C7 C8 C9 2.8(5) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C5 C4 C9 C8 -2.4(4) . . . . ?
P1 C4 C9 C8 175.5(2) . . . . ?
C4 P1 C10 C15 146.5(2) . . . . ?
C1 P1 C10 C15 -112.5(3) . . . . ?
Ru01 P1 C10 C15 10.0(3) . . . . ?
C4 P1 C10 C11 -41.4(3) . . . . ?
C1 P1 C10 C11 59.6(3) . . . . ?
Ru01 P1 C10 C11 -177.93(19) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
P1 C10 C11 C12 -172.4(2) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
P1 C10 C15 C14 172.1(2) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C22 P2 C16 C21 0.7(3) . . . . ?
C3 P2 C16 C21 -102.1(3) . . . . ?
Ru01 P2 C16 C21 138.5(2) . . . . ?
C22 P2 C16 C17 173.3(2) . . . . ?
C3 P2 C16 C17 70.5(2) . . . . ?
Ru01 P2 C16 C17 -48.9(3) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
P2 C16 C17 C18 -171.8(2) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C16 0.8(5) . . . . ?
C17 C16 C21 C20 -1.9(4) . . . . ?
P2 C16 C21 C20 170.7(2) . . . . ?
C3 P2 C22 C27 -148.3(3) . . . . ?
C16 P2 C22 C27 113.7(3) . . . . ?
Ru01 P2 C22 C27 -25.9(3) . . . . ?
C3 P2 C22 C23 30.6(3) . . . . ?
C16 P2 C22 C23 -67.4(3) . . . . ?
Ru01 P2 C22 C23 153.0(2) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
P2 C22 C23 C24 -178.5(2) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
P2 C22 C27 C26 -179.4(3) . . . . ?
C25 C26 C27 C22 -2.6(5) . . . . ?
C31 P3 C28 C29 -163.6(2) . . . . ?
C37A P3 C28 C29 -62.3(3) . . . . ?
C37B P3 C28 C29 -66.2(5) . . . . ?
Ru01 P3 C28 C29 64.8(2) . . . . ?
P3 C28 C29 C30 -69.3(3) . . . . ?
C28 C29 C30 P4 69.1(3) . . . . ?
C43A P4 C30 C29 71.2(4) . . . . ?
C49 P4 C30 C29 172.3(2) . . . . ?
C43B P4 C30 C29 67.5(13) . . . . ?
Ru01 P4 C30 C29 -62.2(2) . . . . ?
C37A P3 C31 C32 -132.6(3) . . . . ?
C28 P3 C31 C32 -29.0(3) . . . . ?
C37B P3 C31 C32 -125.2(6) . . . . ?
Ru01 P3 C31 C32 96.4(2) . . . . ?
C37A P3 C31 C36 45.0(3) . . . . ?
C28 P3 C31 C36 148.6(2) . . . . ?
C37B P3 C31 C36 52.4(6) . . . . ?
Ru01 P3 C31 C36 -86.0(2) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
P3 C31 C32 C33 176.0(2) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
P3 C31 C36 C35 -177.1(2) . . . . ?
C31 P3 C37A C42A -135.2(4) . . . . ?
C28 P3 C37A C42A 123.7(4) . . . . ?
Ru01 P3 C37A C42A -0.9(5) . . . . ?
C31 P3 C37A C38A 46.5(4) . . . . ?
C28 P3 C37A C38A -54.6(4) . . . . ?
Ru01 P3 C37A C38A -179.1(3) . . . . ?
C42A C37A C38A C39A -2.0(6) . . . . ?
P3 C37A C38A C39A 176.3(4) . . . . ?
C37A C38A C39A C40A -1.2(6) . . . . ?
C38A C39A C40A C41A 2.6(6) . . . . ?
C39A C40A C41A C42A -0.9(6) . . . . ?
C40A C41A C42A C37A -2.4(7) . . . . ?
C38A C37A C42A C41A 3.8(7) . . . . ?
P3 C37A C42A C41A -174.5(3) . . . . ?
C30 P4 C43A C48A -176.5(4) . . . . ?
C49 P4 C43A C48A 84.1(4) . . . . ?
Ru01 P4 C43A C48A -50.0(5) . . . . ?
C30 P4 C43A C44A 6.8(6) . . . . ?
C49 P4 C43A C44A -92.6(5) . . . . ?
Ru01 P4 C43A C44A 133.3(5) . . . . ?
C48A C43A C44A C45A 1.9(6) . . . . ?
P4 C43A C44A C45A 178.7(7) . . . . ?
C43A C44A C45A C46A -2.3(7) . . . . ?
C44A C45A C46A C47A 0.9(8) . . . . ?
C45A C46A C47A C48A 0.8(7) . . . . ?
C44A C43A C48A C47A -0.1(6) . . . . ?
P4 C43A C48A C47A -177.1(7) . . . . ?
C46A C47A C48A C43A -1.2(7) . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
P3 C37B C38B C39B 178.0(13) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
P3 C37B C42B C41B -178.0(13) . . . . ?
C30 P4 C43B C44B 5.1(18) . . . . ?
C49 P4 C43B C44B -95.8(15) . . . . ?
Ru01 P4 C43B C44B 131.2(13) . . . . ?
C30 P4 C43B C48B -176.0(10) . . . . ?
C49 P4 C43B C48B 83.0(13) . . . . ?
Ru01 P4 C43B C48B -49.9(17) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
P4 C43B C44B C45B 179(2) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
C44B C43B C48B C47B 0.0 . . . . ?
P4 C43B C48B C47B -179(2) . . . . ?
C43A P4 C49 C54 -179.1(4) . . . . ?
C30 P4 C49 C54 78.0(2) . . . . ?
C43B P4 C49 C54 -175.0(12) . . . . ?
Ru01 P4 C49 C54 -42.5(3) . . . . ?
C43A P4 C49 C50 2.2(4) . . . . ?
C30 P4 C49 C50 -100.7(3) . . . . ?
C43B P4 C49 C50 6.3(12) . . . . ?
Ru01 P4 C49 C50 138.8(2) . . . . ?
C54 C49 C50 C51 0.8(4) . . . . ?
P4 C49 C50 C51 179.5(2) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
P4 C49 C54 C53 179.9(2) . . . . ?
C52 C53 C54 C49 0.6(5) . . . . ?

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.102


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/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_is_mh367
_database_code_depnum_ccdc_archive 'CCDC 2093323'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
Carbonyl-bromido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}tungsten(II)-(μ-η2-C,C?-κ2-C,N-prop-1-in-1,3-diylpyridine)-bis(2,2-phendiylpyridine)iridium(III)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H50 B Br Ir N9 O W, 4(C H2 Cl2)'
_chemical_formula_sum            'C53 H58 B Br Cl8 Ir N9 O W'
_chemical_formula_weight         1587.45

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'
Br Br -0.2901 2.4595 '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'
Ir Ir -1.4442 7.9887 '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'

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

# 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                   10.103(2)
_cell_length_b                   16.208(4)
_cell_length_c                   18.094(4)
_cell_angle_alpha                85.391(6)
_cell_angle_beta                 75.116(5)
_cell_angle_gamma                75.734(5)
_cell_volume                     2774.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7977
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.81

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.621
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_T_max  0.7459
_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_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63910
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12082
_reflns_number_gt                7632
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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.,SQUEEZE
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 748 369 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains eight CH2Cl2 molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²] 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         12082
_refine_ls_number_parameters     577
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.14646(12) 0.28076(9) 0.88177(7) 0.0477(3) Uani 1 1 d . . . . .
W1 W 0.39820(4) 0.20562(3) 0.81532(2) 0.03067(13) Uani 1 1 d . . . . .
Ir1 Ir 0.29740(4) 0.24501(2) 0.55660(2) 0.02297(12) Uani 1 1 d . . . . .
B1 B 0.6329(14) 0.2156(12) 0.9125(9) 0.058(5) Uani 1 1 d . . . . .
H1 H 0.7044 0.2170 0.9415 0.070 Uiso 1 1 calc R U . . .
N1 N 0.4516(8) 0.3107(5) 0.5792(5) 0.0259(18) Uani 1 1 d . . . . .
N2 N 0.4524(8) 0.1800(5) 0.4707(5) 0.0259(13) Uani 1 1 d . U . . .
N3 N 0.1276(8) 0.3119(5) 0.6329(5) 0.0300(14) Uani 1 1 d . U . . .
N4 N 0.4157(9) 0.1558(7) 0.9321(5) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.5217(9) 0.1718(7) 0.9605(5) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.6235(8) 0.1440(6) 0.7921(5) 0.037(2) Uani 1 1 d . . . . .
N7 N 0.7047(9) 0.1609(7) 0.8385(5) 0.046(3) Uani 1 1 d . . . . .
N8 N 0.4590(9) 0.3174(7) 0.8537(5) 0.039(2) Uani 1 1 d . . . . .
N9 N 0.5685(10) 0.3048(7) 0.8884(5) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.3142(7) 0.0395(5) 0.7951(4) 0.0356(17) Uani 1 1 d . . . . .
C1 C 0.4256(10) 0.2577(6) 0.7102(6) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.3684(9) 0.1942(6) 0.7066(6) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.4797(9) 0.3142(6) 0.6482(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.5663(10) 0.3656(6) 0.6582(6) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.5828 0.3693 0.7071 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6272(10) 0.4106(7) 0.5971(7) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.6863 0.4454 0.6039 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6050(11) 0.4063(7) 0.5293(7) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.6483 0.4367 0.4866 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5155(10) 0.3555(6) 0.5219(7) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.4991 0.3527 0.4729 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3217(9) 0.1569(6) 0.6490(6) 0.027(2) Uani 1 1 d . . . . .
H8A H 0.2309 0.1417 0.6728 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3920 0.1042 0.6293 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3449(9) 0.1019(7) 0.8030(5) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.3410(11) 0.1134(8) 0.9864(6) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.2211(12) 0.0796(9) 0.9771(7) 0.052(4) Uani 1 1 d . . . . .
H13A H 0.1677 0.1196 0.9457 0.078 Uiso 1 1 calc R U . . .
H13B H 0.1591 0.0728 1.0275 0.078 Uiso 1 1 calc R U . . .
H13C H 0.2580 0.0243 0.9521 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3930(12) 0.1033(9) 1.0518(7) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.3401(14) 0.0605(10) 1.1265(7) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.3442 0.0010 1.1176 0.090 Uiso 1 1 calc R U . . .
H14B H 0.2425 0.0899 1.1493 0.090 Uiso 1 1 calc R U . . .
H14C H 0.3991 0.0628 1.1613 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5998(12) 0.1539(10) 1.0812(7) 0.059(4) Uani 1 1 d . . . . .
H15A H 0.6987 0.1367 1.0530 0.089 Uiso 1 1 calc R U . . .
H15B H 0.5842 0.1192 1.1281 0.089 Uiso 1 1 calc R U . . .
H15C H 0.5773 0.2141 1.0945 0.089 Uiso 1 1 calc R U . . .
C12 C 0.5088(13) 0.1416(9) 1.0335(8) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.7099(10) 0.0911(7) 0.7394(6) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.8473(10) 0.0736(8) 0.7500(6) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.8384(10) 0.1170(9) 0.8123(6) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.6617(10) 0.0570(8) 0.6802(6) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.5828 0.0311 0.7048 0.064 Uiso 1 1 calc R U . . .
H19B H 0.7393 0.0138 0.6510 0.064 Uiso 1 1 calc R U . . .
H19C H 0.6309 0.1033 0.6457 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9779(10) 0.0167(8) 0.7026(7) 0.049(3) Uani 1 1 d . . . . .
H20A H 1.0598 0.0195 0.7211 0.074 Uiso 1 1 calc R U . . .
H20B H 0.9918 0.0357 0.6490 0.074 Uiso 1 1 calc R U . . .
H20C H 0.9671 -0.0421 0.7070 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9521(11) 0.1215(10) 0.8537(7) 0.063(4) Uani 1 1 d . . . . .
H21A H 0.9694 0.1788 0.8473 0.094 Uiso 1 1 calc R U . . .
H21B H 1.0395 0.0799 0.8317 0.094 Uiso 1 1 calc R U . . .
H21C H 0.9197 0.1085 0.9082 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4177(12) 0.4029(9) 0.8451(7) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.5027(16) 0.4418(11) 0.8744(9) 0.076(6) Uani 1 1 d . . . . .
C24 C 0.5937(15) 0.3766(11) 0.9013(8) 0.064(5) Uani 1 1 d . . . . .
C25 C 0.3038(14) 0.4462(8) 0.8077(8) 0.057(4) Uani 1 1 d . . . . .
H25A H 0.2611 0.4036 0.7934 0.086 Uiso 1 1 calc R U . . .
H25B H 0.3431 0.4771 0.7618 0.086 Uiso 1 1 calc R U . . .
H25C H 0.2318 0.4863 0.8433 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4895(18) 0.5367(10) 0.8695(10) 0.103(7) Uani 1 1 d . . . . .
H26A H 0.5723 0.5493 0.8807 0.155 Uiso 1 1 calc R U . . .
H26B H 0.4044 0.5649 0.9068 0.155 Uiso 1 1 calc R U . . .
H26C H 0.4832 0.5576 0.8179 0.155 Uiso 1 1 calc R U . . .
C27 C 0.7099(17) 0.3781(12) 0.9428(9) 0.090(6) Uani 1 1 d . . . . .
H27A H 0.6920 0.3476 0.9920 0.135 Uiso 1 1 calc R U . . .
H27B H 0.7087 0.4372 0.9515 0.135 Uiso 1 1 calc R U . . .
H27C H 0.8022 0.3504 0.9111 0.135 Uiso 1 1 calc R U . . .
C28 C 0.5463(10) 0.1070(6) 0.4812(6) 0.0304(16) Uani 1 1 d . U . . .
H28 H 0.5452 0.0860 0.5319 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6438(10) 0.0619(7) 0.4207(6) 0.0312(16) Uani 1 1 d . U . . .
H29 H 0.7080 0.0108 0.4299 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6463(10) 0.0921(7) 0.3470(6) 0.0331(17) Uani 1 1 d . U . . .
H30 H 0.7117 0.0620 0.3047 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5521(10) 0.1670(7) 0.3358(6) 0.0331(16) Uani 1 1 d . U . . .
H31 H 0.5529 0.1888 0.2853 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4568(10) 0.2105(6) 0.3975(6) 0.0288(14) Uani 1 1 d . U . . .
C33 C 0.3534(10) 0.2908(6) 0.3943(6) 0.0288(14) Uani 1 1 d . U . . .
C34 C 0.3403(10) 0.3340(6) 0.3246(6) 0.0313(16) Uani 1 1 d . U . . .
H34 H 0.4002 0.3113 0.2775 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2418(10) 0.4080(7) 0.3250(6) 0.0330(17) Uani 1 1 d . U . . .
H35 H 0.2321 0.4365 0.2781 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1563(10) 0.4421(7) 0.3926(6) 0.0307(16) Uani 1 1 d . U . . .
H36 H 0.0878 0.4942 0.3927 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1712(9) 0.3995(6) 0.4609(6) 0.0278(15) Uani 1 1 d . U . . .
H37 H 0.1111 0.4247 0.5070 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2676(9) 0.3225(6) 0.4671(6) 0.0253(14) Uani 1 1 d . U . . .
C39 C 0.1253(10) 0.3753(7) 0.6761(6) 0.0331(16) Uani 1 1 d . U . . .
H39 H 0.2081 0.3961 0.6678 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0106(10) 0.4120(7) 0.7317(6) 0.0338(17) Uani 1 1 d . U . . .
H40 H 0.0126 0.4583 0.7601 0.041 Uiso 1 1 calc R U . . .
C41 C -0.1091(11) 0.3798(7) 0.7457(7) 0.0372(17) Uani 1 1 d . U . . .
H41 H -0.1898 0.4031 0.7848 0.045 Uiso 1 1 calc R U . . .
C42 C -0.1095(10) 0.3143(7) 0.7026(6) 0.0344(16) Uani 1 1 d . U . . .
H42 H -0.1895 0.2904 0.7137 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0035(10) 0.2826(7) 0.6436(6) 0.0298(14) Uani 1 1 d . U . . .
C44 C 0.0160(10) 0.2181(6) 0.5884(6) 0.0278(14) Uani 1 1 d . U . . .
C45 C -0.0989(10) 0.1905(6) 0.5795(6) 0.0308(16) Uani 1 1 d . U . . .
H45 H -0.1895 0.2119 0.6120 0.037 Uiso 1 1 calc R U . . .
C46 C -0.0838(10) 0.1331(6) 0.5250(6) 0.0304(16) Uani 1 1 d . U . . .
H46 H -0.1631 0.1155 0.5186 0.037 Uiso 1 1 calc R U . . .
C47 C 0.0484(10) 0.1013(7) 0.4794(6) 0.0312(16) Uani 1 1 d . U . . .
H47 H 0.0613 0.0593 0.4428 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1642(10) 0.1305(6) 0.4864(6) 0.0283(15) Uani 1 1 d . U . . .
H48 H 0.2543 0.1086 0.4537 0.034 Uiso 1 1 calc R U . . .
C49 C 0.1500(9) 0.1895(6) 0.5391(6) 0.0256(14) Uani 1 1 d . U . . .


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

# 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
Br1 W1 2.5564(13) . ?
W1 C9 1.932(10) . ?
W1 C1 1.998(11) . ?
W1 C2 2.094(9) . ?
W1 N6 2.193(8) . ?
W1 N4 2.234(9) . ?
W1 N8 2.260(9) . ?
Ir1 C38 2.007(10) . ?
Ir1 C49 2.018(9) . ?
Ir1 N3 2.033(8) . ?
Ir1 N2 2.044(8) . ?
Ir1 C8 2.133(11) . ?
Ir1 N1 2.223(7) . ?
B1 N9 1.51(2) . ?
B1 N5 1.521(17) . ?
B1 N7 1.575(16) . ?
B1 H1 1.0000 . ?
N1 C7 1.336(13) . ?
N1 C3 1.359(13) . ?
N2 C28 1.357(12) . ?
N2 C32 1.370(13) . ?
N3 C39 1.332(12) . ?
N3 C43 1.410(12) . ?
N4 C10 1.332(14) . ?
N4 N5 1.385(11) . ?
N5 C12 1.358(15) . ?
N6 C16 1.320(13) . ?
N6 N7 1.398(10) . ?
N7 C18 1.345(14) . ?
N8 C22 1.355(16) . ?
N8 N9 1.373(12) . ?
N9 C24 1.302(16) . ?
O1 C9 1.159(11) . ?
C1 C2 1.312(13) . ?
C1 C3 1.471(15) . ?
C2 C8 1.474(12) . ?
C3 C4 1.399(12) . ?
C4 C5 1.369(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.313(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.396(15) . ?
C10 C13 1.498(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 C12 1.409(16) . ?
C11 C14 1.501(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C12 1.470(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(13) . ?
C16 C19 1.478(13) . ?
C17 C18 1.347(15) . ?
C17 C20 1.508(15) . ?
C18 C21 1.542(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.404(16) . ?
C22 C25 1.484(18) . ?
C23 C24 1.37(2) . ?
C23 C26 1.51(2) . ?
C24 C27 1.553(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 1.387(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.463(14) . ?
C33 C34 1.413(14) . ?
C33 C38 1.433(13) . ?
C34 C35 1.355(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(13) . ?
C37 H37 0.9500 . ?
C39 C40 1.366(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.465(13) . ?
C44 C45 1.392(12) . ?
C44 C49 1.407(13) . ?
C45 C46 1.365(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(13) . ?
C48 H48 0.9500 . ?

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
C9 W1 C1 103.2(4) . . ?
C9 W1 C2 66.4(4) . . ?
C1 W1 C2 37.3(4) . . ?
C9 W1 N6 93.5(4) . . ?
C1 W1 N6 90.3(4) . . ?
C2 W1 N6 98.2(3) . . ?
C9 W1 N4 86.6(4) . . ?
C1 W1 N4 166.3(3) . . ?
C2 W1 N4 152.9(4) . . ?
N6 W1 N4 79.4(3) . . ?
C9 W1 N8 168.7(4) . . ?
C1 W1 N8 88.1(4) . . ?
C2 W1 N8 124.9(4) . . ?
N6 W1 N8 85.5(3) . . ?
N4 W1 N8 82.1(4) . . ?
C9 W1 Br1 93.0(3) . . ?
C1 W1 Br1 103.4(3) . . ?
C2 W1 Br1 98.8(2) . . ?
N6 W1 Br1 163.0(2) . . ?
N4 W1 Br1 85.3(2) . . ?
N8 W1 Br1 85.0(2) . . ?
C38 Ir1 C49 87.7(4) . . ?
C38 Ir1 N3 95.1(4) . . ?
C49 Ir1 N3 81.5(4) . . ?
C38 Ir1 N2 79.7(4) . . ?
C49 Ir1 N2 93.5(3) . . ?
N3 Ir1 N2 172.9(3) . . ?
C38 Ir1 C8 176.0(3) . . ?
C49 Ir1 C8 88.4(4) . . ?
N3 Ir1 C8 85.4(3) . . ?
N2 Ir1 C8 99.4(3) . . ?
C38 Ir1 N1 92.1(3) . . ?
C49 Ir1 N1 177.3(3) . . ?
N3 Ir1 N1 95.9(3) . . ?
N2 Ir1 N1 89.2(3) . . ?
C8 Ir1 N1 91.8(3) . . ?
N9 B1 N5 111.7(10) . . ?
N9 B1 N7 108.3(12) . . ?
N5 B1 N7 106.1(11) . . ?
N9 B1 H1 110.2 . . ?
N5 B1 H1 110.2 . . ?
N7 B1 H1 110.2 . . ?
C7 N1 C3 116.5(8) . . ?
C7 N1 Ir1 118.0(7) . . ?
C3 N1 Ir1 125.4(6) . . ?
C28 N2 C32 118.2(9) . . ?
C28 N2 Ir1 124.3(7) . . ?
C32 N2 Ir1 117.4(6) . . ?
C39 N3 C43 118.2(9) . . ?
C39 N3 Ir1 126.8(7) . . ?
C43 N3 Ir1 114.8(6) . . ?
C10 N4 N5 107.3(9) . . ?
C10 N4 W1 134.1(7) . . ?
N5 N4 W1 118.5(7) . . ?
C12 N5 N4 109.5(9) . . ?
C12 N5 B1 128.3(10) . . ?
N4 N5 B1 122.2(9) . . ?
C16 N6 N7 106.5(8) . . ?
C16 N6 W1 133.8(7) . . ?
N7 N6 W1 119.7(7) . . ?
C18 N7 N6 108.5(9) . . ?
C18 N7 B1 130.6(9) . . ?
N6 N7 B1 120.5(8) . . ?
C22 N8 N9 105.0(9) . . ?
C22 N8 W1 134.0(8) . . ?
N9 N8 W1 120.7(8) . . ?
C24 N9 N8 111.6(12) . . ?
C24 N9 B1 129.0(12) . . ?
N8 N9 B1 119.2(9) . . ?
C2 C1 C3 128.8(9) . . ?
C2 C1 W1 75.3(7) . . ?
C3 C1 W1 155.4(7) . . ?
C1 C2 C8 137.3(10) . . ?
C1 C2 W1 67.4(6) . . ?
C8 C2 W1 155.3(8) . . ?
N1 C3 C4 120.7(10) . . ?
N1 C3 C1 118.1(8) . . ?
C4 C3 C1 121.0(9) . . ?
C5 C4 C3 119.6(10) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 117.9(11) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
N1 C7 C6 124.4(10) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C2 C8 Ir1 110.4(7) . . ?
C2 C8 H8A 109.6 . . ?
Ir1 C8 H8A 109.6 . . ?
C2 C8 H8B 109.6 . . ?
Ir1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 W1 179.4(9) . . ?
N4 C10 C11 110.3(10) . . ?
N4 C10 C13 124.4(9) . . ?
C11 C10 C13 125.3(11) . . ?
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 . . ?
C10 C11 C12 105.6(12) . . ?
C10 C11 C14 128.3(11) . . ?
C12 C11 C14 126.1(11) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 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 . . ?
N5 C12 C11 107.3(10) . . ?
N5 C12 C15 122.7(11) . . ?
C11 C12 C15 130.0(12) . . ?
N6 C16 C17 109.8(9) . . ?
N6 C16 C19 122.5(9) . . ?
C17 C16 C19 127.7(10) . . ?
C18 C17 C16 106.0(10) . . ?
C18 C17 C20 126.7(9) . . ?
C16 C17 C20 127.3(10) . . ?
N7 C18 C17 109.2(9) . . ?
N7 C18 C21 120.2(10) . . ?
C17 C18 C21 130.6(10) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 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 . . ?
N8 C22 C23 109.1(13) . . ?
N8 C22 C25 124.1(10) . . ?
C23 C22 C25 126.8(14) . . ?
C24 C23 C22 105.5(13) . . ?
C24 C23 C26 132.0(14) . . ?
C22 C23 C26 122.4(18) . . ?
N9 C24 C23 108.8(12) . . ?
N9 C24 C27 120.6(16) . . ?
C23 C24 C27 130.5(14) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 122.4(10) . . ?
N2 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.2(10) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 118.9(10) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 120.3(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N2 C32 C31 121.0(9) . . ?
N2 C32 C33 112.7(9) . . ?
C31 C32 C33 126.3(10) . . ?
C34 C33 C38 122.7(9) . . ?
C34 C33 C32 122.3(9) . . ?
C38 C33 C32 114.9(9) . . ?
C35 C34 C33 119.8(10) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.7(11) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.1(10) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 125.1(10) . . ?
C36 C37 H37 117.5 . . ?
C38 C37 H37 117.5 . . ?
C37 C38 C33 112.6(9) . . ?
C37 C38 Ir1 132.3(8) . . ?
C33 C38 Ir1 114.8(7) . . ?
N3 C39 C40 123.7(10) . . ?
N3 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C41 118.3(10) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C42 C41 C40 119.4(10) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 121.1(10) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 N3 119.0(9) . . ?
C42 C43 C44 128.1(9) . . ?
N3 C43 C44 112.9(8) . . ?
C45 C44 C49 120.4(9) . . ?
C45 C44 C43 123.0(9) . . ?
C49 C44 C43 116.4(8) . . ?
C46 C45 C44 121.1(10) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 118.8(9) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 120.5(10) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 121.3(9) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C44 117.7(8) . . ?
C48 C49 Ir1 128.6(7) . . ?
C44 C49 Ir1 113.7(7) . . ?

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
C10 N4 N5 C12 -2.0(13) . . . . ?
W1 N4 N5 C12 175.9(8) . . . . ?
C10 N4 N5 B1 177.0(12) . . . . ?
W1 N4 N5 B1 -5.1(15) . . . . ?
N9 B1 N5 C12 -119.3(14) . . . . ?
N7 B1 N5 C12 122.8(13) . . . . ?
N9 B1 N5 N4 61.9(14) . . . . ?
N7 B1 N5 N4 -56.0(16) . . . . ?
C16 N6 N7 C18 -0.3(13) . . . . ?
W1 N6 N7 C18 -179.1(8) . . . . ?
C16 N6 N7 B1 -174.4(12) . . . . ?
W1 N6 N7 B1 6.9(15) . . . . ?
N9 B1 N7 C18 122.8(14) . . . . ?
N5 B1 N7 C18 -117.1(14) . . . . ?
N9 B1 N7 N6 -64.7(13) . . . . ?
N5 B1 N7 N6 55.5(16) . . . . ?
C22 N8 N9 C24 0.4(12) . . . . ?
W1 N8 N9 C24 175.4(8) . . . . ?
C22 N8 N9 B1 175.1(10) . . . . ?
W1 N8 N9 B1 -9.9(13) . . . . ?
N5 B1 N9 C24 122.1(13) . . . . ?
N7 B1 N9 C24 -121.3(12) . . . . ?
N5 B1 N9 N8 -51.6(14) . . . . ?
N7 B1 N9 N8 65.0(12) . . . . ?
C3 C1 C2 C8 -6.9(19) . . . . ?
W1 C1 C2 C8 178.7(12) . . . . ?
C3 C1 C2 W1 174.4(11) . . . . ?
C7 N1 C3 C4 2.8(14) . . . . ?
Ir1 N1 C3 C4 -172.4(7) . . . . ?
C7 N1 C3 C1 -172.6(9) . . . . ?
Ir1 N1 C3 C1 12.2(12) . . . . ?
C2 C1 C3 N1 10.4(15) . . . . ?
W1 C1 C3 N1 177.3(13) . . . . ?
C2 C1 C3 C4 -165.0(10) . . . . ?
W1 C1 C3 C4 2(2) . . . . ?
N1 C3 C4 C5 -2.2(15) . . . . ?
C1 C3 C4 C5 173.0(9) . . . . ?
C3 C4 C5 C6 0.2(17) . . . . ?
C4 C5 C6 C7 1.0(17) . . . . ?
C3 N1 C7 C6 -1.6(15) . . . . ?
Ir1 N1 C7 C6 174.0(8) . . . . ?
C5 C6 C7 N1 -0.3(16) . . . . ?
C1 C2 C8 Ir1 -17.6(14) . . . . ?
W1 C2 C8 Ir1 159.6(13) . . . . ?
N5 N4 C10 C11 1.9(14) . . . . ?
W1 N4 C10 C11 -175.6(9) . . . . ?
N5 N4 C10 C13 -176.4(11) . . . . ?
W1 N4 C10 C13 6.1(19) . . . . ?
N4 C10 C11 C12 -1.1(15) . . . . ?
C13 C10 C11 C12 177.3(12) . . . . ?
N4 C10 C11 C14 179.4(13) . . . . ?
C13 C10 C11 C14 -2(2) . . . . ?
N4 N5 C12 C11 1.4(15) . . . . ?
B1 N5 C12 C11 -177.6(13) . . . . ?
N4 N5 C12 C15 -175.8(12) . . . . ?
B1 N5 C12 C15 5(2) . . . . ?
C10 C11 C12 N5 -0.2(15) . . . . ?
C14 C11 C12 N5 179.4(13) . . . . ?
C10 C11 C12 C15 176.6(14) . . . . ?
C14 C11 C12 C15 -4(3) . . . . ?
N7 N6 C16 C17 -0.5(13) . . . . ?
W1 N6 C16 C17 178.0(8) . . . . ?
N7 N6 C16 C19 178.7(10) . . . . ?
W1 N6 C16 C19 -2.8(18) . . . . ?
N6 C16 C17 C18 1.2(15) . . . . ?
C19 C16 C17 C18 -178.0(12) . . . . ?
N6 C16 C17 C20 -179.8(12) . . . . ?
C19 C16 C17 C20 1(2) . . . . ?
N6 N7 C18 C17 1.1(15) . . . . ?
B1 N7 C18 C17 174.3(13) . . . . ?
N6 N7 C18 C21 -178.4(11) . . . . ?
B1 N7 C18 C21 -5(2) . . . . ?
C16 C17 C18 N7 -1.3(15) . . . . ?
C20 C17 C18 N7 179.6(12) . . . . ?
C16 C17 C18 C21 178.1(14) . . . . ?
C20 C17 C18 C21 -1(2) . . . . ?
N9 N8 C22 C23 0.2(12) . . . . ?
W1 N8 C22 C23 -173.8(8) . . . . ?
N9 N8 C22 C25 178.2(11) . . . . ?
W1 N8 C22 C25 4.2(17) . . . . ?
N8 C22 C23 C24 -0.7(14) . . . . ?
C25 C22 C23 C24 -178.6(12) . . . . ?
N8 C22 C23 C26 176.4(11) . . . . ?
C25 C22 C23 C26 -1(2) . . . . ?
N8 N9 C24 C23 -0.9(15) . . . . ?
B1 N9 C24 C23 -175.0(11) . . . . ?
N8 N9 C24 C27 177.8(11) . . . . ?
B1 N9 C24 C27 4(2) . . . . ?
C22 C23 C24 N9 1.0(15) . . . . ?
C26 C23 C24 N9 -175.8(14) . . . . ?
C22 C23 C24 C27 -177.6(13) . . . . ?
C26 C23 C24 C27 6(3) . . . . ?
C32 N2 C28 C29 -1.2(13) . . . . ?
Ir1 N2 C28 C29 175.5(7) . . . . ?
N2 C28 C29 C30 0.2(14) . . . . ?
C28 C29 C30 C31 0.5(15) . . . . ?
C29 C30 C31 C32 -0.3(15) . . . . ?
C28 N2 C32 C31 1.5(13) . . . . ?
Ir1 N2 C32 C31 -175.5(7) . . . . ?
C28 N2 C32 C33 -178.2(8) . . . . ?
Ir1 N2 C32 C33 4.9(10) . . . . ?
C30 C31 C32 N2 -0.7(15) . . . . ?
C30 C31 C32 C33 178.8(9) . . . . ?
N2 C32 C33 C34 179.4(8) . . . . ?
C31 C32 C33 C34 -0.1(15) . . . . ?
N2 C32 C33 C38 0.0(12) . . . . ?
C31 C32 C33 C38 -179.6(9) . . . . ?
C38 C33 C34 C35 -1.0(15) . . . . ?
C32 C33 C34 C35 179.6(9) . . . . ?
C33 C34 C35 C36 1.0(15) . . . . ?
C34 C35 C36 C37 -0.4(15) . . . . ?
C35 C36 C37 C38 -0.5(15) . . . . ?
C36 C37 C38 C33 0.5(13) . . . . ?
C36 C37 C38 Ir1 -173.9(7) . . . . ?
C34 C33 C38 C37 0.2(13) . . . . ?
C32 C33 C38 C37 179.7(8) . . . . ?
C34 C33 C38 Ir1 175.7(7) . . . . ?
C32 C33 C38 Ir1 -4.8(10) . . . . ?
C43 N3 C39 C40 1.9(16) . . . . ?
Ir1 N3 C39 C40 -173.4(8) . . . . ?
N3 C39 C40 C41 2.1(17) . . . . ?
C39 C40 C41 C42 -1.5(17) . . . . ?
C40 C41 C42 C43 -3.1(17) . . . . ?
C41 C42 C43 N3 7.0(16) . . . . ?
C41 C42 C43 C44 -174.6(10) . . . . ?
C39 N3 C43 C42 -6.4(15) . . . . ?
Ir1 N3 C43 C42 169.4(8) . . . . ?
C39 N3 C43 C44 175.1(9) . . . . ?
Ir1 N3 C43 C44 -9.1(11) . . . . ?
C42 C43 C44 C45 12.7(18) . . . . ?
N3 C43 C44 C45 -168.9(10) . . . . ?
C42 C43 C44 C49 -172.6(11) . . . . ?
N3 C43 C44 C49 5.8(14) . . . . ?
C49 C44 C45 C46 2.3(16) . . . . ?
C43 C44 C45 C46 176.9(10) . . . . ?
C44 C45 C46 C47 1.3(16) . . . . ?
C45 C46 C47 C48 -3.1(16) . . . . ?
C46 C47 C48 C49 1.3(16) . . . . ?
C47 C48 C49 C44 2.3(15) . . . . ?
C47 C48 C49 Ir1 -176.8(8) . . . . ?
C45 C44 C49 C48 -4.1(15) . . . . ?
C43 C44 C49 C48 -179.0(9) . . . . ?
C45 C44 C49 Ir1 175.1(8) . . . . ?
C43 C44 C49 Ir1 0.2(12) . . . . ?

_refine_diff_density_max         3.562
_refine_diff_density_min         -3.399
_refine_diff_density_rms         0.219


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethylether'
_chemical_properties_physical    Photo-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_is_hl265
_database_code_depnum_ccdc_archive 'CCDC 2093322'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
like-Bis[carbonyl-iodido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}-(η2-C,C?-2-propin-1,3-diyldiphenylphosphine)-digold(I)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H80 Au2 B2 I2 N12 O2 P2 W2, 2.89(C H2 Cl2)'
_chemical_formula_sum            'C70.89 H84.95 Au2 B2 Cl5.77 I2 N12 O2 P2 W2'
_chemical_formula_weight         2440.62

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'
Au Au -2.0133 8.8022 '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'
I I -0.4742 1.8119 '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'
W W -0.8490 6.8722 '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'

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

# 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                   10.9589(9)
_cell_length_b                   11.3595(9)
_cell_length_c                   32.950(3)
_cell_angle_alpha                97.652(3)
_cell_angle_beta                 93.120(3)
_cell_angle_gamma                92.069(3)
_cell_volume                     4055.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.55

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             2321
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.475
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_T_max  0.7466
_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_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            205863
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28133
_reflns_number_gt                20310
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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)+(0.0300P)²+22.9781P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         28133
_refine_ls_number_parameters     981
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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
C69A C 0.8797(7) -0.0901(7) 0.3870(3) 0.038(2) Uiso 0.872(7) 1 d D . P A 1
H69A H 0.8259 -0.1398 0.4017 0.045 Uiso 0.872(7) 1 calc R U P A 1
H69B H 0.8745 -0.1240 0.3577 0.045 Uiso 0.872(7) 1 calc R U P A 1
Cl1A Cl 1.0303(3) -0.0936(2) 0.40691(9) 0.0420(7) Uani 0.872(7) 1 d D . P A 1
Cl2A Cl 0.8289(2) 0.0547(2) 0.39198(10) 0.0607(10) Uani 0.872(7) 1 d D . P A 1
C69B C 0.871(3) -0.103(4) 0.3708(12) 0.035(12) Uiso 0.146(8) 1 d D . P B 2
H69C H 0.7952 -0.0922 0.3855 0.042 Uiso 0.146(8) 1 calc R U P B 2
H69D H 0.8734 -0.1875 0.3591 0.042 Uiso 0.146(8) 1 calc R U P B 2
Cl1B Cl 0.996(3) -0.067(3) 0.4057(8) 0.084(11) Uiso 0.146(8) 1 d D . P B 2
Cl2B Cl 0.869(2) -0.015(2) 0.3309(7) 0.109(10) Uiso 0.146(8) 1 d D . P B 2
C70A C 1.190(2) 0.028(2) 0.1081(7) 0.057(8) Uiso 0.358(12) 1 d D . P C 1
H70A H 1.1656 0.0150 0.1357 0.069 Uiso 0.358(12) 1 calc R U P C 1
H70B H 1.2474 0.0984 0.1115 0.069 Uiso 0.358(12) 1 calc R U P C 1
Cl3A Cl 1.0612(7) 0.0559(10) 0.0783(3) 0.058(3) Uiso 0.358(12) 1 d D . P C 1
Cl4A Cl 1.2673(8) -0.0968(8) 0.0869(4) 0.088(4) Uiso 0.358(12) 1 d D . P C 1
C70B C 1.2191(15) 0.038(3) 0.0937(16) 0.057(13) Uiso 0.214(15) 1 d D . P D 2
H70C H 1.2603 0.0470 0.0682 0.069 Uiso 0.214(15) 1 calc R U P D 2
H70D H 1.2395 0.1095 0.1137 0.069 Uiso 0.214(15) 1 calc R U P D 2
Cl3B Cl 1.2719(12) -0.0869(13) 0.1136(7) 0.076(6) Uiso 0.214(15) 1 d D . P D 2
Cl4B Cl 1.0606(10) 0.0241(13) 0.0829(4) 0.033(3) Uiso 0.214(15) 1 d D . P D 2
C70C C 1.194(2) 0.0318(16) 0.1292(8) 0.057(8) Uiso 0.310(13) 1 d D . P E 3
H70E H 1.2462 0.0993 0.1231 0.068 Uiso 0.310(13) 1 calc R U P E 3
H70F H 1.1510 0.0589 0.1542 0.068 Uiso 0.310(13) 1 calc R U P E 3
Cl3C Cl 1.2858(13) -0.0846(13) 0.1386(7) 0.122(6) Uiso 0.310(13) 1 d D . P E 3
Cl4C Cl 1.0855(14) -0.0087(16) 0.0883(4) 0.103(5) Uiso 0.310(13) 1 d D . P E 3
C71A C 0.9590(18) 0.0374(12) 0.2730(7) 0.058(5) Uiso 0.413(14) 1 d D . P F 1
Cl5A Cl 1.0870(12) 0.0329(8) 0.2438(3) 0.077(3) Uiso 0.413(14) 1 d D . P F 1
Cl6A Cl 0.9045(8) -0.1067(9) 0.2782(3) 0.073(3) Uiso 0.413(14) 1 d D . P F 1
C71B C 1.010(3) 0.0635(17) 0.2617(12) 0.058(5) Uiso 0.268(15) 1 d D . P B 2
H71C H 1.0356 0.1163 0.2873 0.069 Uiso 0.268(15) 1 calc R U P B 2
H71D H 0.9536 0.1069 0.2452 0.069 Uiso 0.268(15) 1 calc R U P B 2
Cl5B Cl 0.9348(14) -0.0641(16) 0.2735(4) 0.087(5) Uiso 0.268(15) 1 d D . P B 2
Cl6B Cl 1.1395(16) 0.0278(11) 0.2341(4) 0.077(5) Uiso 0.268(15) 1 d D . P B 2
C71C C 1.161(3) 0.0880(18) 0.2314(17) 0.058(5) Uiso 0.176(8) 1 d D . P E 3
H71E H 1.1317 0.1368 0.2104 0.069 Uiso 0.176(8) 1 calc R U P E 3
H71F H 1.2103 0.1409 0.2530 0.069 Uiso 0.176(8) 1 calc R U P E 3
Cl5C Cl 1.2534(16) -0.0207(16) 0.2088(5) 0.081(6) Uiso 0.176(8) 1 d D . P E 3
Cl6C Cl 1.0345(17) 0.0275(16) 0.2532(6) 0.071(6) Uiso 0.176(8) 1 d D . P E 3
C71D C 1.229(4) 0.018(6) 0.2279(11) 0.058(5) Uiso 0.121(8) 1 d D . P G 4
H71A H 1.2728 0.0944 0.2377 0.069 Uiso 0.121(8) 1 calc R U P G 4
H71B H 1.2063 -0.0195 0.2522 0.069 Uiso 0.121(8) 1 calc R U P G 4
Cl5D Cl 1.324(3) -0.075(3) 0.1989(10) 0.108(10) Uiso 0.121(8) 1 d D . P G 4
Cl6D Cl 1.095(3) 0.043(3) 0.1990(11) 0.108(10) Uiso 0.121(8) 1 d D . P G 4
Au1A Au 0.70203(2) 0.26764(2) 0.27090(2) 0.01885(7) Uani 0.9660(8) 1 d . . P H
1
Au2A Au 0.43354(2) 0.35326(2) 0.24302(2) 0.01803(7) Uani 0.9448(8) 1 d . . P H
1
Au2B Au 0.4853(3) 0.4207(3) 0.24223(10) 0.01803(7) Uani 0.0641(6) 1 d . . P H 2
Au1B Au 0.7004(8) 0.3498(8) 0.2673(3) 0.01885(7) Uani 0.0250(6) 1 d . . P H 2
B1 B 0.5779(6) 0.7831(5) 0.43808(19) 0.0173(12) Uani 1 1 d . . . . .
H1 H 0.5478 0.8531 0.4559 0.021 Uiso 1 1 calc R U . . .
B2 B 0.8052(6) 0.4549(6) 0.0628(2) 0.0198(12) Uani 1 1 d . . . . .
H2 H 0.8682 0.4690 0.0429 0.024 Uiso 1 1 calc R U . . .
I1 I 0.87267(4) 0.57814(4) 0.33278(2) 0.02591(9) Uani 1 1 d . . . . .
I2 I 0.48288(4) 0.58429(3) 0.17463(2) 0.02650(9) Uani 1 1 d . . . . .
N1 N 0.6075(4) 0.7182(4) 0.36381(14) 0.0152(8) Uani 1 1 d . . . . .
N2 N 0.5737(4) 0.8056(4) 0.39372(14) 0.0167(9) Uani 1 1 d . . . . .
N3 N 0.7729(4) 0.6689(4) 0.43203(14) 0.0178(9) Uani 1 1 d . . . . .
N4 N 0.7110(4) 0.7594(4) 0.45209(14) 0.0170(9) Uani 1 1 d . . . . .
N5 N 0.5378(4) 0.5618(4) 0.42620(14) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.5003(4) 0.6713(4) 0.44218(14) 0.0166(9) Uani 1 1 d . . . . .
N7 N 0.5835(4) 0.5045(4) 0.07351(15) 0.0196(9) Uani 1 1 d . . . . .
N8 N 0.6882(4) 0.5193(4) 0.05312(15) 0.0210(10) Uani 1 1 d . . . . .
N9 N 0.6791(4) 0.2812(4) 0.08178(14) 0.0193(9) Uani 1 1 d . . . . .
N10 N 0.7742(4) 0.3205(4) 0.06069(15) 0.0211(10) Uani 1 1 d . . . . .
N11 N 0.7766(4) 0.4997(4) 0.13792(14) 0.0190(9) Uani 1 1 d . . . . .
N12 N 0.8514(4) 0.5060(4) 0.10635(14) 0.0201(10) Uani 1 1 d . . . . .
O1 O 0.8082(5) 0.3445(4) 0.41514(13) 0.0304(10) Uani 1 1 d . . . . .
O2 O 0.3384(4) 0.2996(4) 0.09914(12) 0.0266(10) Uani 1 1 d . . . . .
P1 P 0.40832(13) 0.45074(12) 0.30688(4) 0.0174(3) Uani 1 1 d . . . . .
P2 P 0.75642(14) 0.24346(13) 0.20446(5) 0.0198(3) Uani 1 1 d . . . . .
W1 W 0.67422(2) 0.54686(2) 0.38044(2) 0.01486(5) Uani 1 1 d . . . . .
W2 W 0.59337(2) 0.40072(2) 0.12705(2) 0.01678(5) Uani 1 1 d . . . . .
C1 C 0.6240(5) 0.3834(5) 0.34668(17) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.5435(5) 0.4639(5) 0.34033(16) 0.0158(10) Uani 1 1 d . . . . .
C3 C 0.7614(5) 0.4204(5) 0.40266(18) 0.0221(12) Uani 1 1 d . . . . .
C4 C 0.6565(6) 0.2641(5) 0.33203(17) 0.0218(12) Uani 1 1 d . . . . .
H4A H 0.5867 0.2071 0.3333 0.026 Uiso 1 1 calc R U . H 1
H4B H 0.7270 0.2407 0.3488 0.026 Uiso 1 1 calc R U . H 1
C5 C 0.3385(5) 0.5929(5) 0.31275(18) 0.0199(11) Uani 1 1 d . . . . .
C6 C 0.3251(5) 0.6526(5) 0.35180(18) 0.0212(11) Uani 1 1 d . . . . .
H6 H 0.3583 0.6215 0.3752 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2633(6) 0.7571(6) 0.3566(2) 0.0303(14) Uani 1 1 d . . . . .
H7 H 0.2530 0.7972 0.3833 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2170(6) 0.8027(6) 0.3229(2) 0.0320(15) Uani 1 1 d . . . . .
H8 H 0.1748 0.8746 0.3263 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2312(7) 0.7452(6) 0.2839(2) 0.0341(16) Uani 1 1 d . . . . .
H9 H 0.1986 0.7778 0.2608 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2925(6) 0.6406(5) 0.27838(19) 0.0254(12) Uani 1 1 d . . . . .
H10 H 0.3031 0.6016 0.2515 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3013(5) 0.3544(5) 0.33001(18) 0.0214(11) Uani 1 1 d . . . . .
C12 C 0.3215(6) 0.2336(5) 0.3253(2) 0.0318(15) Uani 1 1 d . . . . .
H12 H 0.3871 0.2042 0.3097 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2478(7) 0.1548(6) 0.3428(2) 0.0371(17) Uani 1 1 d . . . . .
H13 H 0.2649 0.0728 0.3403 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1493(8) 0.1967(7) 0.3640(3) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.0981 0.1431 0.3759 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1247(8) 0.3158(7) 0.3680(3) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.0562 0.3446 0.3822 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2019(7) 0.3927(6) 0.3509(2) 0.0365(16) Uani 1 1 d . . . . .
H16 H 0.1854 0.4748 0.3538 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5920(5) 0.7615(5) 0.32811(16) 0.0173(10) Uani 1 1 d . . . . .
C18 C 0.5499(5) 0.8771(5) 0.33458(17) 0.0185(11) Uani 1 1 d . . . . .
C19 C 0.5399(5) 0.9018(5) 0.37591(17) 0.0194(11) Uani 1 1 d . . . . .
C20 C 0.6150(6) 0.6974(5) 0.28727(17) 0.0241(12) Uani 1 1 d . . . . .
H20A H 0.6232 0.6127 0.2893 0.036 Uiso 1 1 calc R U . . .
H20B H 0.6906 0.7299 0.2777 0.036 Uiso 1 1 calc R U . . .
H20C H 0.5464 0.7071 0.2678 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5216(7) 0.9526(6) 0.3017(2) 0.0322(15) Uani 1 1 d . . . . .
H21A H 0.4785 0.9038 0.2782 0.048 Uiso 1 1 calc R U . . .
H21B H 0.5980 0.9866 0.2932 0.048 Uiso 1 1 calc R U . . .
H21C H 0.4699 1.0169 0.3123 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4988(7) 1.0124(5) 0.40076(19) 0.0282(14) Uani 1 1 d . . . . .
H22A H 0.4900 1.0752 0.3832 0.042 Uiso 1 1 calc R U . . .
H22B H 0.5596 1.0387 0.4233 0.042 Uiso 1 1 calc R U . . .
H22C H 0.4199 0.9954 0.4119 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8841(5) 0.6714(5) 0.45236(17) 0.0190(11) Uani 1 1 d . . . . .
C24 C 0.8928(5) 0.7615(5) 0.48521(18) 0.0220(12) Uani 1 1 d . . . . .
C25 C 0.7814(5) 0.8165(5) 0.48417(17) 0.0195(11) Uani 1 1 d . . . . .
C26 C 0.9818(5) 0.5883(6) 0.4407(2) 0.0249(12) Uani 1 1 d . . . . .
H26A H 0.9664 0.5526 0.4120 0.037 Uiso 1 1 calc R U . . .
H26B H 0.9823 0.5254 0.4584 0.037 Uiso 1 1 calc R U . . .
H26C H 1.0613 0.6319 0.4440 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0003(6) 0.7941(6) 0.5151(2) 0.0330(15) Uani 1 1 d . . . . .
H27A H 1.0312 0.7220 0.5246 0.049 Uiso 1 1 calc R U . . .
H27B H 0.9751 0.8481 0.5386 0.049 Uiso 1 1 calc R U . . .
H27C H 1.0648 0.8334 0.5017 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7414(6) 0.9196(6) 0.5120(2) 0.0334(15) Uani 1 1 d . . . . .
H28A H 0.7412 0.9900 0.4978 0.050 Uiso 1 1 calc R U . . .
H28B H 0.7978 0.9346 0.5364 0.050 Uiso 1 1 calc R U . . .
H28C H 0.6587 0.9023 0.5202 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4629(5) 0.4798(5) 0.43908(17) 0.0197(11) Uani 1 1 d . . . . .
C30 C 0.3754(5) 0.5355(5) 0.46358(17) 0.0192(11) Uani 1 1 d . . . . .
C31 C 0.4031(5) 0.6553(5) 0.46492(17) 0.0191(11) Uani 1 1 d . . . . .
C32 C 0.4750(6) 0.3493(5) 0.42928(19) 0.0237(12) Uani 1 1 d . . . . .
H32A H 0.4341 0.3213 0.4024 0.036 Uiso 1 1 calc R U . . .
H32B H 0.4370 0.3089 0.4502 0.036 Uiso 1 1 calc R U . . .
H32C H 0.5618 0.3316 0.4288 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2758(6) 0.4752(6) 0.4836(2) 0.0282(13) Uani 1 1 d . . . . .
H33A H 0.2224 0.4264 0.4625 0.042 Uiso 1 1 calc R U . . .
H33B H 0.2277 0.5353 0.4989 0.042 Uiso 1 1 calc R U . . .
H33C H 0.3119 0.4245 0.5024 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3400(6) 0.7590(6) 0.48691(19) 0.0255(13) Uani 1 1 d . . . . .
H34A H 0.4007 0.8122 0.5039 0.038 Uiso 1 1 calc R U . . .
H34B H 0.2795 0.7297 0.5044 0.038 Uiso 1 1 calc R U . . .
H34C H 0.2990 0.8026 0.4667 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5311(6) 0.2864(5) 0.16654(17) 0.0205(11) Uani 1 1 d . . . . .
C36 C 0.6513(5) 0.3032(5) 0.17008(17) 0.0193(11) Uani 1 1 d . . . . .
C37 C 0.4255(7) 0.3365(6) 0.10929(19) 0.0284(14) Uani 1 1 d . . . . .
C38 C 0.4326(6) 0.2387(5) 0.18671(18) 0.0232(12) Uani 1 1 d . . . . .
H38A H 0.4468 0.1559 0.1914 0.028 Uiso 1 1 calc R U . H 1
H38B H 0.3540 0.2405 0.1706 0.028 Uiso 1 1 calc R U . H 1
C39 C 0.9088(6) 0.2969(5) 0.19655(19) 0.0236(12) Uani 1 1 d . . . . .
C40 C 0.9482(6) 0.2961(6) 0.1568(2) 0.0277(13) Uani 1 1 d . . . . .
H40 H 0.8947 0.2676 0.1336 0.033 Uiso 1 1 calc R U . . .
C41 C 1.0664(6) 0.3376(6) 0.1516(2) 0.0310(14) Uani 1 1 d . . . . .
H41 H 1.0949 0.3357 0.1248 0.037 Uiso 1 1 calc R U . . .
C42 C 1.1426(7) 0.3818(7) 0.1855(3) 0.0405(18) Uani 1 1 d . . . . .
H42 H 1.2230 0.4109 0.1817 0.049 Uiso 1 1 calc R U . . .
C43 C 1.1041(7) 0.3842(7) 0.2247(3) 0.0400(17) Uani 1 1 d . . . . .
H43 H 1.1571 0.4148 0.2478 0.048 Uiso 1 1 calc R U . . .
C44 C 0.9863(6) 0.3413(6) 0.2301(2) 0.0337(15) Uani 1 1 d . . . . .
H44 H 0.9589 0.3424 0.2570 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7478(6) 0.0845(5) 0.18559(19) 0.0248(12) Uani 1 1 d . . . . .
C46 C 0.8255(6) 0.0306(6) 0.1575(2) 0.0324(15) Uani 1 1 d . . . . .
H46 H 0.8900 0.0760 0.1481 0.039 Uiso 1 1 calc R U . . .
C47 C 0.8084(7) -0.0906(6) 0.1431(2) 0.0393(17) Uani 1 1 d . . . . .
H47 H 0.8627 -0.1276 0.1243 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7147(8) -0.1563(6) 0.1558(2) 0.0419(19) Uani 1 1 d . . . . .
H48 H 0.7025 -0.2381 0.1453 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6382(8) -0.1043(6) 0.1837(3) 0.0429(19) Uani 1 1 d . . . . .
H49 H 0.5735 -0.1503 0.1928 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6551(7) 0.0158(6) 0.1989(2) 0.0319(15) Uani 1 1 d . . . . .
H50 H 0.6025 0.0510 0.2186 0.038 Uiso 1 1 calc R U . . .
C51 C 0.5016(6) 0.5775(5) 0.05930(18) 0.0221(12) Uani 1 1 d . . . . .
C52 C 0.5555(6) 0.6436(5) 0.03121(19) 0.0249(12) Uani 1 1 d . . . . .
C53 C 0.6713(6) 0.6037(5) 0.02819(18) 0.0239(12) Uani 1 1 d . . . . .
C54 C 0.3745(6) 0.5884(6) 0.0719(2) 0.0314(14) Uani 1 1 d . . . . .
H54A H 0.3206 0.6001 0.0482 0.047 Uiso 1 1 calc R U . . .
H54B H 0.3708 0.6565 0.0933 0.047 Uiso 1 1 calc R U . . .
H54C H 0.3478 0.5156 0.0825 0.047 Uiso 1 1 calc R U . . .
C55 C 0.4960(7) 0.7343(6) 0.0091(2) 0.0330(15) Uani 1 1 d . . . . .
H55A H 0.5561 0.7706 -0.0069 0.049 Uiso 1 1 calc R U . . .
H55B H 0.4643 0.7958 0.0291 0.049 Uiso 1 1 calc R U . . .
H55C H 0.4285 0.6962 -0.0093 0.049 Uiso 1 1 calc R U . . .
C56 C 0.7714(6) 0.6459(6) 0.0039(2) 0.0318(14) Uani 1 1 d . . . . .
H56A H 0.8074 0.5773 -0.0115 0.048 Uiso 1 1 calc R U . . .
H56B H 0.8345 0.6908 0.0226 0.048 Uiso 1 1 calc R U . . .
H56C H 0.7379 0.6972 -0.0152 0.048 Uiso 1 1 calc R U . . .
C57 C 0.6671(6) 0.1625(5) 0.07090(18) 0.0234(12) Uani 1 1 d . . . . .
C58 C 0.7547(6) 0.1244(5) 0.0436(2) 0.0277(13) Uani 1 1 d . . . . .
C59 C 0.8204(6) 0.2265(6) 0.03752(19) 0.0267(13) Uani 1 1 d . . . . .
C60 C 0.5705(6) 0.0857(6) 0.0860(2) 0.0295(14) Uani 1 1 d . . . . .
H60A H 0.4902 0.1183 0.0811 0.044 Uiso 1 1 calc R U . . .
H60B H 0.5864 0.0835 0.1154 0.044 Uiso 1 1 calc R U . . .
H60C H 0.5715 0.0050 0.0712 0.044 Uiso 1 1 calc R U . . .
C61 C 0.7693(7) -0.0005(6) 0.0241(3) 0.0424(19) Uani 1 1 d . . . . .
H61A H 0.7105 -0.0194 0.0005 0.064 Uiso 1 1 calc R U . . .
H61B H 0.7542 -0.0552 0.0441 0.064 Uiso 1 1 calc R U . . .
H61C H 0.8526 -0.0088 0.0151 0.064 Uiso 1 1 calc R U . . .
C62 C 0.9254(8) 0.2419(7) 0.0111(2) 0.0434(19) Uani 1 1 d . . . . .
H62A H 0.9357 0.1673 -0.0069 0.065 Uiso 1 1 calc R U . . .
H62B H 1.0004 0.2631 0.0285 0.065 Uiso 1 1 calc R U . . .
H62C H 0.9087 0.3052 -0.0057 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8358(5) 0.5617(5) 0.17151(18) 0.0216(11) Uani 1 1 d . . . . .
C64 C 0.9477(6) 0.6097(5) 0.16115(19) 0.0239(12) Uani 1 1 d . . . . .
C65 C 0.9538(5) 0.5723(5) 0.12005(19) 0.0232(12) Uani 1 1 d . . . . .
C66 C 0.7889(6) 0.5751(6) 0.21317(18) 0.0277(13) Uani 1 1 d . . . . .
H66A H 0.7541 0.6534 0.2191 0.042 Uiso 1 1 calc R U . . .
H66B H 0.8561 0.5678 0.2334 0.042 Uiso 1 1 calc R U . . .
H66C H 0.7254 0.5129 0.2145 0.042 Uiso 1 1 calc R U . . .
C67 C 1.0410(7) 0.6813(7) 0.1897(2) 0.0381(17) Uani 1 1 d . . . . .
H67A H 1.1221 0.6711 0.1790 0.057 Uiso 1 1 calc R U . . .
H67B H 1.0403 0.6544 0.2168 0.057 Uiso 1 1 calc R U . . .
H67C H 1.0217 0.7654 0.1922 0.057 Uiso 1 1 calc R U . . .
C68 C 1.0533(6) 0.5961(7) 0.0931(2) 0.0369(17) Uani 1 1 d . . . . .
H68A H 1.0711 0.5222 0.0759 0.055 Uiso 1 1 calc R U . . .
H68B H 1.1270 0.6267 0.1099 0.055 Uiso 1 1 calc R U . . .
H68C H 1.0277 0.6551 0.0755 0.055 Uiso 1 1 calc R U . . .


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

# 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
C69A Cl1A 1.745(8) . ?
C69A Cl2A 1.746(8) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69B Cl1B 1.740(11) . ?
C69B Cl2B 1.753(11) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
Cl2B Cl5B 2.07(3) . ?
C70A Cl3A 1.742(11) . ?
C70A Cl4A 1.757(11) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70B Cl3B 1.741(12) . ?
C70B Cl4B 1.751(11) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C70C Cl3C 1.741(11) . ?
C70C Cl4C 1.749(11) . ?
C70C H70E 0.9900 . ?
C70C H70F 0.9900 . ?
Cl3C Cl5C 2.38(3) . ?
C71A Cl5A 1.742(11) . ?
C71A Cl6A 1.755(11) . ?
C71B Cl5B 1.741(11) . ?
C71B Cl6B 1.756(11) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71C Cl5C 1.741(12) . ?
C71C Cl6C 1.755(11) . ?
C71C H71E 0.9900 . ?
C71C H71F 0.9900 . ?
C71D Cl5D 1.742(12) . ?
C71D Cl6D 1.753(11) . ?
C71D H71A 0.9900 . ?
C71D H71B 0.9900 . ?
Au1A C4 2.106(6) . ?
Au1A P2 2.2842(15) . ?
Au1A Au2A 3.2554(4) . ?
Au2A C38 2.119(6) . ?
Au2A P1 2.2793(14) . ?
Au2B P1 2.322(4) . ?
Au2B C38 2.597(7) . ?
Au2B Au1B 2.643(10) . ?
Au2B I2 3.085(3) . ?
Au1B P2 2.376(8) . ?
Au1B C4 2.523(10) . ?
B1 N2 1.516(8) . ?
B1 N6 1.528(8) . ?
B1 N4 1.549(8) . ?
B1 H1 1.0000 . ?
B2 N12 1.528(8) . ?
B2 N8 1.538(8) . ?
B2 N10 1.544(8) . ?
B2 H2 1.0000 . ?
I1 W1 2.7904(5) . ?
I2 W2 2.7912(5) . ?
N1 C17 1.339(7) . ?
N1 N2 1.378(6) . ?
N1 W1 2.229(4) . ?
N2 C19 1.361(7) . ?
N3 C23 1.356(7) . ?
N3 N4 1.369(6) . ?
N3 W1 2.246(5) . ?
N4 C25 1.351(7) . ?
N5 C29 1.345(7) . ?
N5 N6 1.371(6) . ?
N5 W1 2.176(5) . ?
N6 C31 1.355(7) . ?
N7 C51 1.351(8) . ?
N7 N8 1.377(6) . ?
N7 W2 2.249(5) . ?
N8 C53 1.354(7) . ?
N9 C57 1.348(7) . ?
N9 N10 1.377(6) . ?
N9 W2 2.158(5) . ?
N10 C59 1.358(7) . ?
N11 C63 1.351(7) . ?
N11 N12 1.367(6) . ?
N11 W2 2.253(5) . ?
N12 C65 1.351(7) . ?
O1 C3 1.131(7) . ?
O2 C37 1.048(8) . ?
P1 C2 1.787(6) . ?
P1 C5 1.804(6) . ?
P1 C11 1.839(6) . ?
P2 C36 1.786(6) . ?
P2 C39 1.801(6) . ?
P2 C45 1.828(6) . ?
W1 C3 1.953(6) . ?
W1 C2 2.013(5) . ?
W1 C1 2.073(5) . ?
W2 C37 1.983(8) . ?
W2 C36 2.003(6) . ?
W2 C35 2.080(6) . ?
C1 C2 1.322(8) . ?
C1 C4 1.440(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.390(8) . ?
C5 C10 1.397(8) . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.374(9) . ?
C11 C12 1.388(8) . ?
C12 C13 1.386(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.402(7) . ?
C17 C20 1.481(8) . ?
C18 C19 1.365(8) . ?
C18 C21 1.494(8) . ?
C19 C22 1.503(8) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(8) . ?
C23 C26 1.486(8) . ?
C24 C25 1.392(8) . ?
C24 C27 1.496(8) . ?
C25 C28 1.484(8) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.402(8) . ?
C29 C32 1.487(8) . ?
C30 C31 1.378(8) . ?
C30 C33 1.496(8) . ?
C31 C34 1.509(8) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.321(8) . ?
C35 C38 1.426(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.384(9) . ?
C39 C40 1.401(9) . ?
C40 C41 1.390(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.384(9) . ?
C45 C46 1.389(9) . ?
C46 C47 1.397(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.408(8) . ?
C51 C54 1.479(9) . ?
C52 C53 1.367(9) . ?
C52 C55 1.487(9) . ?
C53 C56 1.494(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.392(8) . ?
C57 C60 1.494(9) . ?
C58 C59 1.386(9) . ?
C58 C61 1.495(9) . ?
C59 C62 1.500(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.402(8) . ?
C63 C66 1.483(8) . ?
C64 C65 1.370(8) . ?
C64 C67 1.491(9) . ?
C65 C68 1.484(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
Cl1A C69A Cl2A 111.4(4) . . ?
Cl1A C69A H69A 109.3 . . ?
Cl2A C69A H69A 109.3 . . ?
Cl1A C69A H69B 109.3 . . ?
Cl2A C69A H69B 109.3 . . ?
H69A C69A H69B 108.0 . . ?
Cl1B C69B Cl2B 112.5(11) . . ?
Cl1B C69B H69C 109.1 . . ?
Cl2B C69B H69C 109.1 . . ?
Cl1B C69B H69D 109.1 . . ?
Cl2B C69B H69D 109.1 . . ?
H69C C69B H69D 107.8 . . ?
C69B Cl2B Cl5B 125(2) . . ?
Cl3A C70A Cl4A 113.2(9) . . ?
Cl3A C70A H70A 108.9 . . ?
Cl4A C70A H70A 108.9 . . ?
Cl3A C70A H70B 108.9 . . ?
Cl4A C70A H70B 108.9 . . ?
H70A C70A H70B 107.8 . . ?
Cl3B C70B Cl4B 110.9(10) . . ?
Cl3B C70B H70C 109.5 . . ?
Cl4B C70B H70C 109.5 . . ?
Cl3B C70B H70D 109.5 . . ?
Cl4B C70B H70D 109.5 . . ?
H70C C70B H70D 108.0 . . ?
Cl3C C70C Cl4C 112.5(10) . . ?
Cl3C C70C H70E 109.1 . . ?
Cl4C C70C H70E 109.1 . . ?
Cl3C C70C H70F 109.1 . . ?
Cl4C C70C H70F 109.1 . . ?
H70E C70C H70F 107.8 . . ?
C70C Cl3C Cl5C 84.6(12) . . ?
Cl5A C71A Cl6A 110.9(8) . . ?
Cl5B C71B Cl6B 111.1(9) . . ?
Cl5B C71B H71C 109.4 . . ?
Cl6B C71B H71C 109.4 . . ?
Cl5B C71B H71D 109.4 . . ?
Cl6B C71B H71D 109.4 . . ?
H71C C71B H71D 108.0 . . ?
C71B Cl5B Cl2B 105.1(15) . . ?
Cl5C C71C Cl6C 112.6(10) . . ?
Cl5C C71C H71E 109.1 . . ?
Cl6C C71C H71E 109.1 . . ?
Cl5C C71C H71F 109.1 . . ?
Cl6C C71C H71F 109.1 . . ?
H71E C71C H71F 107.8 . . ?
C71C Cl5C Cl3C 131(2) . . ?
Cl5D C71D Cl6D 111.3(11) . . ?
Cl5D C71D H71A 109.4 . . ?
Cl6D C71D H71A 109.4 . . ?
Cl5D C71D H71B 109.4 . . ?
Cl6D C71D H71B 109.4 . . ?
H71A C71D H71B 108.0 . . ?
C4 Au1A P2 171.87(15) . . ?
C4 Au1A Au2A 93.13(17) . . ?
P2 Au1A Au2A 91.01(4) . . ?
C38 Au2A P1 169.16(16) . . ?
C38 Au2A Au1A 90.95(18) . . ?
P1 Au2A Au1A 92.09(4) . . ?
P1 Au2B C38 125.7(2) . . ?
P1 Au2B Au1B 95.7(2) . . ?
C38 Au2B Au1B 96.3(3) . . ?
P1 Au2B I2 129.51(13) . . ?
C38 Au2B I2 89.62(16) . . ?
Au1B Au2B I2 117.1(2) . . ?
P2 Au1B C4 126.7(4) . . ?
P2 Au1B Au2B 99.0(3) . . ?
C4 Au1B Au2B 103.5(4) . . ?
N2 B1 N6 110.1(5) . . ?
N2 B1 N4 109.3(5) . . ?
N6 B1 N4 106.8(4) . . ?
N2 B1 H1 110.2 . . ?
N6 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
N12 B2 N8 106.6(5) . . ?
N12 B2 N10 109.7(5) . . ?
N8 B2 N10 109.5(5) . . ?
N12 B2 H2 110.3 . . ?
N8 B2 H2 110.3 . . ?
N10 B2 H2 110.3 . . ?
W2 I2 Au2B 86.10(6) . . ?
C17 N1 N2 106.4(4) . . ?
C17 N1 W1 133.1(4) . . ?
N2 N1 W1 120.5(3) . . ?
C19 N2 N1 109.1(4) . . ?
C19 N2 B1 131.3(5) . . ?
N1 N2 B1 119.6(4) . . ?
C23 N3 N4 106.1(4) . . ?
C23 N3 W1 134.9(4) . . ?
N4 N3 W1 118.7(3) . . ?
C25 N4 N3 110.2(4) . . ?
C25 N4 B1 128.7(4) . . ?
N3 N4 B1 121.2(4) . . ?
C29 N5 N6 107.2(4) . . ?
C29 N5 W1 131.6(4) . . ?
N6 N5 W1 120.3(3) . . ?
C31 N6 N5 108.4(4) . . ?
C31 N6 B1 130.9(5) . . ?
N5 N6 B1 119.9(4) . . ?
C51 N7 N8 106.4(5) . . ?
C51 N7 W2 134.3(4) . . ?
N8 N7 W2 118.2(4) . . ?
C53 N8 N7 109.1(5) . . ?
C53 N8 B2 129.0(5) . . ?
N7 N8 B2 121.7(5) . . ?
C57 N9 N10 106.4(5) . . ?
C57 N9 W2 132.3(4) . . ?
N10 N9 W2 121.0(4) . . ?
C59 N10 N9 109.4(5) . . ?
C59 N10 B2 130.0(5) . . ?
N9 N10 B2 120.3(5) . . ?
C63 N11 N12 106.2(5) . . ?
C63 N11 W2 133.2(4) . . ?
N12 N11 W2 120.6(4) . . ?
C65 N12 N11 109.7(5) . . ?
C65 N12 B2 130.4(5) . . ?
N11 N12 B2 119.4(5) . . ?
C2 P1 C5 107.5(3) . . ?
C2 P1 C11 104.9(3) . . ?
C5 P1 C11 103.5(3) . . ?
C2 P1 Au2A 114.05(18) . . ?
C5 P1 Au2A 120.1(2) . . ?
C11 P1 Au2A 105.11(19) . . ?
C2 P1 Au2B 102.8(2) . . ?
C5 P1 Au2B 108.1(2) . . ?
C11 P1 Au2B 128.7(2) . . ?
C36 P2 C39 108.7(3) . . ?
C36 P2 C45 103.2(3) . . ?
C39 P2 C45 106.6(3) . . ?
C36 P2 Au1A 113.67(19) . . ?
C39 P2 Au1A 115.6(2) . . ?
C45 P2 Au1A 108.1(2) . . ?
C36 P2 Au1B 99.0(3) . . ?
C39 P2 Au1B 106.5(3) . . ?
C45 P2 Au1B 131.2(3) . . ?
C3 W1 C2 105.6(2) . . ?
C3 W1 C1 69.6(2) . . ?
C2 W1 C1 37.7(2) . . ?
C3 W1 N5 95.4(2) . . ?
C2 W1 N5 87.69(19) . . ?
C1 W1 N5 101.7(2) . . ?
C3 W1 N1 166.8(2) . . ?
C2 W1 N1 87.56(19) . . ?
C1 W1 N1 123.1(2) . . ?
N5 W1 N1 85.94(16) . . ?
C3 W1 N3 85.4(2) . . ?
C2 W1 N3 163.11(19) . . ?
C1 W1 N3 154.94(19) . . ?
N5 W1 N3 78.41(17) . . ?
N1 W1 N3 81.98(16) . . ?
C3 W1 I1 88.13(18) . . ?
C2 W1 I1 104.26(15) . . ?
C1 W1 I1 92.05(16) . . ?
N5 W1 I1 166.19(12) . . ?
N1 W1 I1 87.66(11) . . ?
N3 W1 I1 88.59(12) . . ?
C37 W2 C36 105.1(2) . . ?
C37 W2 C35 69.1(2) . . ?
C36 W2 C35 37.7(2) . . ?
C37 W2 N9 94.0(2) . . ?
C36 W2 N9 89.1(2) . . ?
C35 W2 N9 102.3(2) . . ?
C37 W2 N7 87.6(2) . . ?
C36 W2 N7 163.6(2) . . ?
C35 W2 N7 156.7(2) . . ?
N9 W2 N7 79.54(18) . . ?
C37 W2 N11 168.3(2) . . ?
C36 W2 N11 86.6(2) . . ?
C35 W2 N11 122.3(2) . . ?
N9 W2 N11 86.24(17) . . ?
N7 W2 N11 80.93(17) . . ?
C37 W2 I2 86.60(17) . . ?
C36 W2 I2 101.10(16) . . ?
C35 W2 I2 87.96(15) . . ?
N9 W2 I2 169.30(13) . . ?
N7 W2 I2 89.82(12) . . ?
N11 W2 I2 91.00(12) . . ?
C2 C1 C4 142.2(5) . . ?
C2 C1 W1 68.7(3) . . ?
C4 C1 W1 148.4(5) . . ?
C1 C2 P1 129.6(4) . . ?
C1 C2 W1 73.6(3) . . ?
P1 C2 W1 156.7(3) . . ?
O1 C3 W1 177.5(5) . . ?
C1 C4 Au1A 105.5(4) . . ?
C1 C4 Au1B 84.1(4) . . ?
C1 C4 H4A 110.6 . . ?
Au1A C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
Au1A C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C10 119.8(5) . . ?
C6 C5 P1 119.7(4) . . ?
C10 C5 P1 120.4(4) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.1(6) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
C16 C11 C12 117.7(6) . . ?
C16 C11 P1 125.0(5) . . ?
C12 C11 P1 117.3(5) . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.7(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 122.4(7) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N1 C17 C18 110.4(5) . . ?
N1 C17 C20 125.5(5) . . ?
C18 C17 C20 124.1(5) . . ?
C19 C18 C17 105.4(5) . . ?
C19 C18 C21 129.3(5) . . ?
C17 C18 C21 125.3(5) . . ?
N2 C19 C18 108.7(5) . . ?
N2 C19 C22 121.7(5) . . ?
C18 C19 C22 129.6(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 110.4(5) . . ?
N3 C23 C26 124.3(5) . . ?
C24 C23 C26 125.4(5) . . ?
C23 C24 C25 105.5(5) . . ?
C23 C24 C27 127.1(6) . . ?
C25 C24 C27 127.3(5) . . ?
N4 C25 C24 107.8(5) . . ?
N4 C25 C28 123.6(5) . . ?
C24 C25 C28 128.5(5) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 110.1(5) . . ?
N5 C29 C32 124.1(5) . . ?
C30 C29 C32 125.7(5) . . ?
C31 C30 C29 104.5(5) . . ?
C31 C30 C33 129.0(5) . . ?
C29 C30 C33 126.5(5) . . ?
N6 C31 C30 109.7(5) . . ?
N6 C31 C34 121.7(5) . . ?
C30 C31 C34 128.6(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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 141.0(6) . . ?
C36 C35 W2 68.0(3) . . ?
C38 C35 W2 149.3(5) . . ?
C35 C36 P2 127.5(5) . . ?
C35 C36 W2 74.3(4) . . ?
P2 C36 W2 158.1(3) . . ?
O2 C37 W2 177.6(6) . . ?
C35 C38 Au2A 103.3(4) . . ?
C35 C38 Au2B 83.8(3) . . ?
C35 C38 H38A 111.1 . . ?
Au2A C38 H38A 111.1 . . ?
C35 C38 H38B 111.1 . . ?
Au2A C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C44 C39 C40 120.1(6) . . ?
C44 C39 P2 119.5(5) . . ?
C40 C39 P2 120.4(5) . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 121.2(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.1(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 120.5(7) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C50 C45 C46 118.7(6) . . ?
C50 C45 P2 117.6(5) . . ?
C46 C45 P2 123.6(5) . . ?
C45 C46 C47 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.0(6) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.1(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.7(7) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N7 C51 C52 110.0(5) . . ?
N7 C51 C54 125.2(5) . . ?
C52 C51 C54 124.8(6) . . ?
C53 C52 C51 105.0(5) . . ?
C53 C52 C55 128.4(6) . . ?
C51 C52 C55 126.6(6) . . ?
N8 C53 C52 109.5(5) . . ?
N8 C53 C56 122.0(6) . . ?
C52 C53 C56 128.4(6) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 C58 110.4(5) . . ?
N9 C57 C60 123.5(5) . . ?
C58 C57 C60 126.1(6) . . ?
C59 C58 C57 105.5(5) . . ?
C59 C58 C61 128.3(6) . . ?
C57 C58 C61 126.2(6) . . ?
N10 C59 C58 108.3(5) . . ?
N10 C59 C62 121.6(6) . . ?
C58 C59 C62 130.1(6) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 C64 110.0(5) . . ?
N11 C63 C66 124.5(5) . . ?
C64 C63 C66 125.5(5) . . ?
C65 C64 C63 105.1(5) . . ?
C65 C64 C67 128.3(6) . . ?
C63 C64 C67 126.5(6) . . ?
N12 C65 C64 108.9(5) . . ?
N12 C65 C68 122.8(6) . . ?
C64 C65 C68 128.3(6) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
Cl1B C69B Cl2B Cl5B 97(3) . . . . ?
Cl4C C70C Cl3C Cl5C -136.2(19) . . . . ?
Cl6B C71B Cl5B Cl2B 145(2) . . . . ?
Cl6C C71C Cl5C Cl3C 109(3) . . . . ?
C17 N1 N2 C19 -1.0(6) . . . . ?
W1 N1 N2 C19 178.3(4) . . . . ?
C17 N1 N2 B1 178.6(5) . . . . ?
W1 N1 N2 B1 -2.1(6) . . . . ?
N6 B1 N2 C19 123.4(6) . . . . ?
N4 B1 N2 C19 -119.6(6) . . . . ?
N6 B1 N2 N1 -56.1(6) . . . . ?
N4 B1 N2 N1 60.9(6) . . . . ?
C23 N3 N4 C25 -0.3(6) . . . . ?
W1 N3 N4 C25 174.7(4) . . . . ?
C23 N3 N4 B1 -178.7(5) . . . . ?
W1 N3 N4 B1 -3.8(6) . . . . ?
N2 B1 N4 C25 124.0(6) . . . . ?
N6 B1 N4 C25 -116.9(6) . . . . ?
N2 B1 N4 N3 -57.8(6) . . . . ?
N6 B1 N4 N3 61.3(6) . . . . ?
C29 N5 N6 C31 0.4(6) . . . . ?
W1 N5 N6 C31 170.9(4) . . . . ?
C29 N5 N6 B1 171.5(5) . . . . ?
W1 N5 N6 B1 -18.0(6) . . . . ?
N2 B1 N6 C31 -121.6(6) . . . . ?
N4 B1 N6 C31 119.8(6) . . . . ?
N2 B1 N6 N5 69.6(6) . . . . ?
N4 B1 N6 N5 -49.0(6) . . . . ?
C51 N7 N8 C53 2.5(6) . . . . ?
W2 N7 N8 C53 -167.0(4) . . . . ?
C51 N7 N8 B2 176.9(5) . . . . ?
W2 N7 N8 B2 7.4(6) . . . . ?
N12 B2 N8 C53 106.6(6) . . . . ?
N10 B2 N8 C53 -134.8(6) . . . . ?
N12 B2 N8 N7 -66.6(6) . . . . ?
N10 B2 N8 N7 52.0(7) . . . . ?
C57 N9 N10 C59 -0.6(6) . . . . ?
W2 N9 N10 C59 173.4(4) . . . . ?
C57 N9 N10 B2 174.1(5) . . . . ?
W2 N9 N10 B2 -11.9(7) . . . . ?
N12 B2 N10 C59 -120.4(7) . . . . ?
N8 B2 N10 C59 122.9(6) . . . . ?
N12 B2 N10 N9 66.1(7) . . . . ?
N8 B2 N10 N9 -50.6(7) . . . . ?
C63 N11 N12 C65 -1.0(6) . . . . ?
W2 N11 N12 C65 178.3(4) . . . . ?
C63 N11 N12 B2 -173.9(5) . . . . ?
W2 N11 N12 B2 5.4(6) . . . . ?
N8 B2 N12 C65 -113.4(6) . . . . ?
N10 B2 N12 C65 128.1(6) . . . . ?
N8 B2 N12 N11 57.8(6) . . . . ?
N10 B2 N12 N11 -60.7(7) . . . . ?
C4 C1 C2 P1 6.7(12) . . . . ?
W1 C1 C2 P1 177.6(5) . . . . ?
C4 C1 C2 W1 -171.0(9) . . . . ?
C5 P1 C2 C1 179.8(5) . . . . ?
C11 P1 C2 C1 70.1(6) . . . . ?
Au2A P1 C2 C1 -44.4(6) . . . . ?
Au2B P1 C2 C1 -66.3(6) . . . . ?
C5 P1 C2 W1 -6.0(9) . . . . ?
C11 P1 C2 W1 -115.7(8) . . . . ?
Au2A P1 C2 W1 129.8(7) . . . . ?
Au2B P1 C2 W1 107.9(8) . . . . ?
C2 C1 C4 Au1A 63.1(9) . . . . ?
W1 C1 C4 Au1A -100.7(7) . . . . ?
C2 C1 C4 Au1B 65.5(9) . . . . ?
W1 C1 C4 Au1B -98.3(8) . . . . ?
C2 P1 C5 C6 -46.4(5) . . . . ?
C11 P1 C5 C6 64.2(5) . . . . ?
Au2A P1 C5 C6 -179.1(4) . . . . ?
Au2B P1 C5 C6 -156.8(4) . . . . ?
C2 P1 C5 C10 136.7(5) . . . . ?
C11 P1 C5 C10 -112.6(5) . . . . ?
Au2A P1 C5 C10 4.1(6) . . . . ?
Au2B P1 C5 C10 26.4(5) . . . . ?
C10 C5 C6 C7 1.8(9) . . . . ?
P1 C5 C6 C7 -175.1(5) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C6 C7 C8 C9 0.1(11) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C5 0.8(10) . . . . ?
C6 C5 C10 C9 -1.7(9) . . . . ?
P1 C5 C10 C9 175.1(5) . . . . ?
C2 P1 C11 C16 105.3(6) . . . . ?
C5 P1 C11 C16 -7.3(7) . . . . ?
Au2A P1 C11 C16 -134.2(6) . . . . ?
Au2B P1 C11 C16 -134.3(6) . . . . ?
C2 P1 C11 C12 -75.9(5) . . . . ?
C5 P1 C11 C12 171.5(5) . . . . ?
Au2A P1 C11 C12 44.7(5) . . . . ?
Au2B P1 C11 C12 44.5(6) . . . . ?
C16 C11 C12 C13 -3.2(10) . . . . ?
P1 C11 C12 C13 177.9(6) . . . . ?
C11 C12 C13 C14 2.7(12) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C12 C11 C16 C15 1.7(11) . . . . ?
P1 C11 C16 C15 -179.5(7) . . . . ?
C14 C15 C16 C11 0.4(14) . . . . ?
N2 N1 C17 C18 0.8(6) . . . . ?
W1 N1 C17 C18 -178.4(4) . . . . ?
N2 N1 C17 C20 -178.9(5) . . . . ?
W1 N1 C17 C20 1.9(9) . . . . ?
N1 C17 C18 C19 -0.3(7) . . . . ?
C20 C17 C18 C19 179.4(6) . . . . ?
N1 C17 C18 C21 -179.5(6) . . . . ?
C20 C17 C18 C21 0.2(10) . . . . ?
N1 N2 C19 C18 0.8(6) . . . . ?
B1 N2 C19 C18 -178.7(5) . . . . ?
N1 N2 C19 C22 -179.6(5) . . . . ?
B1 N2 C19 C22 0.9(9) . . . . ?
C17 C18 C19 N2 -0.3(7) . . . . ?
C21 C18 C19 N2 178.8(6) . . . . ?
C17 C18 C19 C22 -179.8(6) . . . . ?
C21 C18 C19 C22 -0.7(11) . . . . ?
N4 N3 C23 C24 0.6(6) . . . . ?
W1 N3 C23 C24 -173.2(4) . . . . ?
N4 N3 C23 C26 -179.6(5) . . . . ?
W1 N3 C23 C26 6.6(9) . . . . ?
N3 C23 C24 C25 -0.6(7) . . . . ?
C26 C23 C24 C25 179.5(6) . . . . ?
N3 C23 C24 C27 -179.7(6) . . . . ?
C26 C23 C24 C27 0.5(10) . . . . ?
N3 N4 C25 C24 -0.1(6) . . . . ?
B1 N4 C25 C24 178.2(5) . . . . ?
N3 N4 C25 C28 179.5(6) . . . . ?
B1 N4 C25 C28 -2.1(9) . . . . ?
C23 C24 C25 N4 0.4(7) . . . . ?
C27 C24 C25 N4 179.5(6) . . . . ?
C23 C24 C25 C28 -179.2(6) . . . . ?
C27 C24 C25 C28 -0.1(11) . . . . ?
N6 N5 C29 C30 0.2(6) . . . . ?
W1 N5 C29 C30 -168.9(4) . . . . ?
N6 N5 C29 C32 -178.4(5) . . . . ?
W1 N5 C29 C32 12.6(8) . . . . ?
N5 C29 C30 C31 -0.6(6) . . . . ?
C32 C29 C30 C31 177.9(5) . . . . ?
N5 C29 C30 C33 179.8(5) . . . . ?
C32 C29 C30 C33 -1.7(9) . . . . ?
N5 N6 C31 C30 -0.8(6) . . . . ?
B1 N6 C31 C30 -170.6(5) . . . . ?
N5 N6 C31 C34 179.9(5) . . . . ?
B1 N6 C31 C34 10.1(9) . . . . ?
C29 C30 C31 N6 0.9(6) . . . . ?
C33 C30 C31 N6 -179.6(6) . . . . ?
C29 C30 C31 C34 -179.8(6) . . . . ?
C33 C30 C31 C34 -0.3(10) . . . . ?
C38 C35 C36 P2 10.9(11) . . . . ?
W2 C35 C36 P2 178.2(5) . . . . ?
C38 C35 C36 W2 -167.3(8) . . . . ?
C39 P2 C36 C35 -179.2(5) . . . . ?
C45 P2 C36 C35 67.9(6) . . . . ?
Au1A P2 C36 C35 -49.0(6) . . . . ?
Au1B P2 C36 C35 -68.4(6) . . . . ?
C39 P2 C36 W2 -3.9(10) . . . . ?
C45 P2 C36 W2 -116.8(9) . . . . ?
Au1A P2 C36 W2 126.4(8) . . . . ?
Au1B P2 C36 W2 107.0(9) . . . . ?
C36 C35 C38 Au2A 65.3(9) . . . . ?
W2 C35 C38 Au2A -91.1(8) . . . . ?
C36 C35 C38 Au2B 69.1(8) . . . . ?
W2 C35 C38 Au2B -87.2(8) . . . . ?
C36 P2 C39 C44 133.4(5) . . . . ?
C45 P2 C39 C44 -115.9(5) . . . . ?
Au1A P2 C39 C44 4.2(6) . . . . ?
Au1B P2 C39 C44 27.6(6) . . . . ?
C36 P2 C39 C40 -45.2(6) . . . . ?
C45 P2 C39 C40 65.4(6) . . . . ?
Au1A P2 C39 C40 -174.4(4) . . . . ?
Au1B P2 C39 C40 -151.0(5) . . . . ?
C44 C39 C40 C41 1.6(9) . . . . ?
P2 C39 C40 C41 -179.8(5) . . . . ?
C39 C40 C41 C42 -1.6(10) . . . . ?
C40 C41 C42 C43 0.8(11) . . . . ?
C41 C42 C43 C44 0.1(11) . . . . ?
C40 C39 C44 C43 -0.7(10) . . . . ?
P2 C39 C44 C43 -179.3(5) . . . . ?
C42 C43 C44 C39 -0.1(11) . . . . ?
C36 P2 C45 C50 -84.5(6) . . . . ?
C39 P2 C45 C50 161.1(5) . . . . ?
Au1A P2 C45 C50 36.3(6) . . . . ?
Au1B P2 C45 C50 30.3(7) . . . . ?
C36 P2 C45 C46 92.7(6) . . . . ?
C39 P2 C45 C46 -21.8(7) . . . . ?
Au1A P2 C45 C46 -146.6(5) . . . . ?
Au1B P2 C45 C46 -152.5(6) . . . . ?
C50 C45 C46 C47 0.3(11) . . . . ?
P2 C45 C46 C47 -176.7(6) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 C49 -1.8(13) . . . . ?
C47 C48 C49 C50 0.7(13) . . . . ?
C46 C45 C50 C49 -1.5(11) . . . . ?
P2 C45 C50 C49 175.8(6) . . . . ?
C48 C49 C50 C45 1.0(12) . . . . ?
N8 N7 C51 C52 -2.8(6) . . . . ?
W2 N7 C51 C52 164.2(4) . . . . ?
N8 N7 C51 C54 178.2(6) . . . . ?
W2 N7 C51 C54 -14.8(9) . . . . ?
N7 C51 C52 C53 2.1(7) . . . . ?
C54 C51 C52 C53 -178.9(6) . . . . ?
N7 C51 C52 C55 -179.4(6) . . . . ?
C54 C51 C52 C55 -0.4(10) . . . . ?
N7 N8 C53 C52 -1.2(7) . . . . ?
B2 N8 C53 C52 -175.0(5) . . . . ?
N7 N8 C53 C56 175.9(5) . . . . ?
B2 N8 C53 C56 2.0(9) . . . . ?
C51 C52 C53 N8 -0.6(7) . . . . ?
C55 C52 C53 N8 -179.0(6) . . . . ?
C51 C52 C53 C56 -177.4(6) . . . . ?
C55 C52 C53 C56 4.2(11) . . . . ?
N10 N9 C57 C58 1.0(7) . . . . ?
W2 N9 C57 C58 -172.1(4) . . . . ?
N10 N9 C57 C60 -177.8(6) . . . . ?
W2 N9 C57 C60 9.2(9) . . . . ?
N9 C57 C58 C59 -1.0(8) . . . . ?
C60 C57 C58 C59 177.7(6) . . . . ?
N9 C57 C58 C61 -179.0(7) . . . . ?
C60 C57 C58 C61 -0.2(12) . . . . ?
N9 N10 C59 C58 0.0(7) . . . . ?
B2 N10 C59 C58 -174.1(6) . . . . ?
N9 N10 C59 C62 -180.0(6) . . . . ?
B2 N10 C59 C62 6.0(10) . . . . ?
C57 C58 C59 N10 0.6(8) . . . . ?
C61 C58 C59 N10 178.5(7) . . . . ?
C57 C58 C59 C62 -179.4(7) . . . . ?
C61 C58 C59 C62 -1.6(13) . . . . ?
N12 N11 C63 C64 1.2(6) . . . . ?
W2 N11 C63 C64 -178.0(4) . . . . ?
N12 N11 C63 C66 -178.2(5) . . . . ?
W2 N11 C63 C66 2.6(9) . . . . ?
N11 C63 C64 C65 -0.9(7) . . . . ?
C66 C63 C64 C65 178.5(6) . . . . ?
N11 C63 C64 C67 -178.5(6) . . . . ?
C66 C63 C64 C67 0.9(10) . . . . ?
N11 N12 C65 C64 0.5(7) . . . . ?
B2 N12 C65 C64 172.3(6) . . . . ?
N11 N12 C65 C68 -179.9(6) . . . . ?
B2 N12 C65 C68 -8.1(10) . . . . ?
C63 C64 C65 N12 0.2(7) . . . . ?
C67 C64 C65 N12 177.8(6) . . . . ?
C63 C64 C65 C68 -179.3(7) . . . . ?
C67 C64 C65 C68 -1.8(12) . . . . ?

_refine_diff_density_max         2.190
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.240


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_mh402
_database_code_depnum_ccdc_archive 'CCDC 2093324'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        
Carbonyl-bromido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}tungsten(II)-(μ-η2-C,C?-κ2-C,N-prop-1-in-1,3-diylpyridine)-bis(2,2?-bipyridine)ruthenium(II)-hexafluorophosphate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C47 H50 B Br N11 O Ru W +, F6 P +, 1.375(C H2 Cl2)'
_chemical_formula_sum            'C48.38 H52.75 B Br Cl2.75 F6 N11 O P Ru W'
_chemical_formula_weight         1422.36

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   30.5669(19)
_cell_length_b                   18.0426(12)
_cell_length_c                   19.5693(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10792.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.23

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             5614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.385
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            366456
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         27.997
_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             13019
_reflns_number_gt                11322
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (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.,SQUEEZE
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.263 0.250 282 89 ' '
2 0.000 0.237 0.750 282 89 ' '
3 0.000 0.763 0.250 282 89 ' '
4 0.500 0.737 0.750 282 89 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains seven dichloromethane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+38.5229P] 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         13019
_refine_ls_number_parameters     726
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_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
Ru1 Ru 0.41018(2) 0.21751(2) 0.52912(2) 0.01586(7) Uani 1 1 d . . . . .
W1 W 0.32514(2) 0.03449(2) 0.65631(2) 0.01852(4) Uani 1 1 d . . . . .
O1 O 0.42110(9) -0.00267(17) 0.69563(16) 0.0308(7) Uani 1 1 d . . . . .
B1 B 0.23913(15) -0.0062(3) 0.7528(2) 0.0245(10) Uani 1 1 d . . . . .
H1 H 0.2135 -0.0178 0.7827 0.029 Uiso 1 1 calc R U . A 1
Br1 Br 0.32920(2) -0.04701(3) 0.54959(2) 0.03645(11) Uani 1 1 d . . . . .
N1 N 0.39350(11) 0.13242(18) 0.46671(16) 0.0222(7) Uani 1 1 d . . . . .
N2 N 0.47030(10) 0.17698(19) 0.50419(17) 0.0215(7) Uani 1 1 d . . . . .
N3 N 0.41419(11) 0.29376(18) 0.44733(16) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.43267(10) 0.31284(17) 0.57756(16) 0.0174(7) Uani 1 1 d . . . . .
N5 N 0.34538(10) 0.25203(19) 0.55898(16) 0.0199(7) Uani 1 1 d . . . . .
N6 N 0.30720(11) -0.0707(2) 0.71171(18) 0.0258(8) Uani 1 1 d . . . . .
N7 N 0.26751(10) -0.0753(2) 0.74388(17) 0.0229(7) Uani 1 1 d . . . . .
N8 N 0.30541(10) 0.07825(19) 0.75555(16) 0.0214(7) Uani 1 1 d . . . . .
N9 N 0.26711(11) 0.05510(19) 0.78556(17) 0.0234(7) Uani 1 1 d . . . . .
N10 N 0.25274(10) 0.0406(2) 0.63366(16) 0.0235(7) Uani 1 1 d D U . . .
N11A N 0.2237(2) 0.0230(14) 0.6849(5) 0.0256(14) Uani 0.536(11) 1 d D U P B 1
C42A C 0.2275(2) 0.0651(7) 0.5817(4) 0.0263(14) Uani 0.536(11) 1 d D U P B 1
C43A C 0.1833(2) 0.0617(6) 0.5985(4) 0.0284(13) Uani 0.536(11) 1 d D U P B 1
C44A C 0.1818(2) 0.0359(6) 0.6644(4) 0.0266(13) Uani 0.536(11) 1 d D U P B 1
C45A C 0.2451(4) 0.0940(9) 0.5157(5) 0.029(3) Uani 0.536(11) 1 d D U P B 1
H45A H 0.2208 0.1085 0.4860 0.043 Uiso 0.536(11) 1 calc R U P B 1
H45B H 0.2637 0.1372 0.5246 0.043 Uiso 0.536(11) 1 calc R U P B 1
H45C H 0.2624 0.0553 0.4933 0.043 Uiso 0.536(11) 1 calc R U P B 1
C46A C 0.1457(3) 0.0799(8) 0.5520(5) 0.045(2) Uani 0.536(11) 1 d D U P B 1
H46A H 0.1569 0.0972 0.5079 0.068 Uiso 0.536(11) 1 calc R U P B 1
H46B H 0.1277 0.0355 0.5450 0.068 Uiso 0.536(11) 1 calc R U P B 1
H46C H 0.1278 0.1190 0.5728 0.068 Uiso 0.536(11) 1 calc R U P B 1
C47A C 0.1429(3) 0.0209(7) 0.7086(5) 0.036(2) Uani 0.536(11) 1 d D U P B 1
H47A H 0.1161 0.0341 0.6838 0.053 Uiso 0.536(11) 1 calc R U P B 1
H47B H 0.1420 -0.0319 0.7205 0.053 Uiso 0.536(11) 1 calc R U P B 1
H47C H 0.1449 0.0505 0.7504 0.053 Uiso 0.536(11) 1 calc R U P B 1
N11B N 0.2227(2) 0.0171(17) 0.6809(6) 0.0261(14) Uani 0.464(11) 1 d D U P B 2
C42B C 0.2311(3) 0.0502(8) 0.5746(4) 0.0264(14) Uani 0.464(11) 1 d D U P B 2
C43B C 0.1872(3) 0.0331(7) 0.5836(5) 0.0281(13) Uani 0.464(11) 1 d D U P B 2
C44B C 0.1828(3) 0.0118(7) 0.6507(5) 0.0278(14) Uani 0.464(11) 1 d D U P B 2
C45B C 0.2515(5) 0.0772(10) 0.5101(6) 0.031(3) Uani 0.464(11) 1 d D U P B 2
H45D H 0.2376 0.0530 0.4710 0.047 Uiso 0.464(11) 1 calc R U P B 2
H45E H 0.2828 0.0654 0.5104 0.047 Uiso 0.464(11) 1 calc R U P B 2
H45F H 0.2477 0.1310 0.5065 0.047 Uiso 0.464(11) 1 calc R U P B 2
C46B C 0.1519(3) 0.0370(8) 0.5304(5) 0.036(2) Uani 0.464(11) 1 d D U P B 2
H46D H 0.1497 -0.0107 0.5067 0.055 Uiso 0.464(11) 1 calc R U P B 2
H46E H 0.1590 0.0760 0.4973 0.055 Uiso 0.464(11) 1 calc R U P B 2
H46F H 0.1238 0.0484 0.5523 0.055 Uiso 0.464(11) 1 calc R U P B 2
C47B C 0.1433(3) -0.0116(8) 0.6905(6) 0.037(2) Uani 0.464(11) 1 d D U P B 2
H47D H 0.1168 0.0053 0.6669 0.056 Uiso 0.464(11) 1 calc R U P B 2
H47E H 0.1444 0.0103 0.7363 0.056 Uiso 0.464(11) 1 calc R U P B 2
H47F H 0.1428 -0.0658 0.6944 0.056 Uiso 0.464(11) 1 calc R U P B 2
C1 C 0.33006(12) 0.1378(2) 0.61807(18) 0.0184(8) Uani 1 1 d . . . . .
C2 C 0.37051(12) 0.1134(2) 0.62646(18) 0.0183(8) Uani 1 1 d . . . . .
C3 C 0.41416(12) 0.1421(2) 0.6130(2) 0.0201(8) Uani 1 1 d . . . . .
H3A H 0.4343 0.1009 0.6018 0.024 Uiso 1 1 calc R U . . .
H3AB H 0.4255 0.1679 0.6540 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38486(13) 0.0099(2) 0.6819(2) 0.0238(9) Uani 1 1 d . . . . .
C5 C 0.35306(15) 0.1189(3) 0.4422(2) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.3292 0.1468 0.4598 0.036 Uiso 1 1 calc R U . . .
C6 C 0.34476(19) 0.0666(3) 0.3929(2) 0.0452(14) Uani 1 1 d . . . . .
H6 H 0.3158 0.0591 0.3766 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3787(2) 0.0255(3) 0.3676(3) 0.0543(17) Uani 1 1 d . . . . .
H7 H 0.3735 -0.0112 0.3337 0.065 Uiso 1 1 calc R U . . .
C8 C 0.42009(19) 0.0376(3) 0.3917(3) 0.0467(14) Uani 1 1 d . . . . .
H8 H 0.4439 0.0093 0.3746 0.056 Uiso 1 1 calc R U . . .
C9 C 0.42725(15) 0.0918(2) 0.4414(2) 0.0285(10) Uani 1 1 d . . . . .
C10 C 0.47068(14) 0.1143(2) 0.4660(2) 0.0289(10) Uani 1 1 d . . . . .
C11 C 0.50928(17) 0.0772(3) 0.4517(3) 0.0428(13) Uani 1 1 d . . . . .
H11 H 0.5088 0.0337 0.4243 0.051 Uiso 1 1 calc R U . . .
C12 C 0.54827(17) 0.1034(3) 0.4771(3) 0.0477(14) Uani 1 1 d . . . . .
H12 H 0.5749 0.0780 0.4683 0.057 Uiso 1 1 calc R U . . .
C13 C 0.54795(15) 0.1668(3) 0.5152(3) 0.0464(14) Uani 1 1 d . . . . .
H13 H 0.5745 0.1861 0.5331 0.056 Uiso 1 1 calc R U . . .
C14 C 0.50869(14) 0.2029(3) 0.5278(2) 0.0308(10) Uani 1 1 d . . . . .
H14 H 0.5089 0.2472 0.5540 0.037 Uiso 1 1 calc R U . . .
C15 C 0.40593(16) 0.2794(3) 0.3813(2) 0.0328(10) Uani 1 1 d . . . . .
H15 H 0.3934 0.2328 0.3698 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4146(2) 0.3283(3) 0.3295(2) 0.0505(15) Uani 1 1 d . . . . .
H16 H 0.4090 0.3151 0.2834 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4317(2) 0.3965(3) 0.3453(3) 0.0563(17) Uani 1 1 d . . . . .
H17 H 0.4374 0.4317 0.3104 0.068 Uiso 1 1 calc R U . . .
C18 C 0.44036(18) 0.4131(3) 0.4129(2) 0.0409(12) Uani 1 1 d . . . . .
H18 H 0.4520 0.4602 0.4249 0.049 Uiso 1 1 calc R U . . .
C19 C 0.43204(14) 0.3605(2) 0.4631(2) 0.0261(9) Uani 1 1 d . . . . .
C20 C 0.44050(12) 0.3724(2) 0.5364(2) 0.0215(8) Uani 1 1 d . . . . .
C21 C 0.45532(14) 0.4392(2) 0.5622(2) 0.0272(9) Uani 1 1 d . . . . .
H21 H 0.4603 0.4798 0.5324 0.033 Uiso 1 1 calc R U . . .
C22 C 0.46282(14) 0.4466(3) 0.6313(2) 0.0312(10) Uani 1 1 d . . . . .
H22 H 0.4736 0.4918 0.6496 0.037 Uiso 1 1 calc R U . . .
C23 C 0.45436(13) 0.3871(3) 0.6733(2) 0.0286(10) Uani 1 1 d . . . . .
H23 H 0.4591 0.3908 0.7212 0.034 Uiso 1 1 calc R U . . .
C24 C 0.43891(13) 0.3221(2) 0.6452(2) 0.0258(9) Uani 1 1 d . . . . .
H24 H 0.4324 0.2820 0.6749 0.031 Uiso 1 1 calc R U . . .
C25 C 0.33274(14) 0.3221(2) 0.5436(2) 0.0268(9) Uani 1 1 d . . . . .
H25 H 0.3522 0.3522 0.5180 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29308(15) 0.3522(3) 0.5632(2) 0.0351(11) Uani 1 1 d . . . . .
H26 H 0.2861 0.4020 0.5518 0.042 Uiso 1 1 calc R U . . .
C27 C 0.26373(15) 0.3096(3) 0.5993(2) 0.0366(12) Uani 1 1 d . . . . .
H27 H 0.2363 0.3292 0.6130 0.044 Uiso 1 1 calc R U . . .
C28 C 0.27533(14) 0.2377(3) 0.6149(2) 0.0301(10) Uani 1 1 d . . . . .
H28 H 0.2553 0.2068 0.6388 0.036 Uiso 1 1 calc R U . . .
C29 C 0.31595(12) 0.2102(2) 0.59607(19) 0.0204(8) Uani 1 1 d . . . . .
C30 C 0.32562(14) -0.1389(2) 0.7165(2) 0.0312(10) Uani 1 1 d . . . . .
C31 C 0.29720(14) -0.1866(2) 0.7506(2) 0.0299(10) Uani 1 1 d . . . . .
C32 C 0.26116(14) -0.1447(2) 0.7666(2) 0.0274(10) Uani 1 1 d . . . . .
C33 C 0.36987(17) -0.1570(3) 0.6897(4) 0.0636(19) Uani 1 1 d . . . . .
H33A H 0.3725 -0.2108 0.6840 0.095 Uiso 1 1 calc R U . . .
H33B H 0.3921 -0.1396 0.7220 0.095 Uiso 1 1 calc R U . . .
H33C H 0.3741 -0.1325 0.6455 0.095 Uiso 1 1 calc R U . . .
C34 C 0.30409(17) -0.2675(3) 0.7651(3) 0.0434(13) Uani 1 1 d . . . . .
H34A H 0.2757 -0.2922 0.7691 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3203 -0.2731 0.8080 0.065 Uiso 1 1 calc R U . . .
H34C H 0.3208 -0.2899 0.7277 0.065 Uiso 1 1 calc R U . . .
C35 C 0.21982(17) -0.1672(3) 0.8023(3) 0.0449(13) Uani 1 1 d . . . . .
H35A H 0.2187 -0.2213 0.8060 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1945 -0.1497 0.7761 0.067 Uiso 1 1 calc R U . . .
H35C H 0.2192 -0.1453 0.8481 0.067 Uiso 1 1 calc R U . . .
C36 C 0.32314(13) 0.1287(2) 0.7982(2) 0.0234(8) Uani 1 1 d . . . . .
C37 C 0.29665(15) 0.1378(2) 0.8558(2) 0.0297(10) Uani 1 1 d . . . . .
C38 C 0.26191(15) 0.0902(2) 0.8461(2) 0.0303(10) Uani 1 1 d . . . . .
C39 C 0.36483(14) 0.1680(2) 0.7827(2) 0.0294(10) Uani 1 1 d . . . . .
H39A H 0.3758 0.1920 0.8242 0.044 Uiso 1 1 calc R U . . .
H39B H 0.3596 0.2056 0.7475 0.044 Uiso 1 1 calc R U . . .
H39C H 0.3865 0.1323 0.7661 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3047(2) 0.1867(3) 0.9165(2) 0.0434(13) Uani 1 1 d . . . . .
H40A H 0.2768 0.2068 0.9328 0.065 Uiso 1 1 calc R U . . .
H40B H 0.3241 0.2275 0.9033 0.065 Uiso 1 1 calc R U . . .
H40C H 0.3185 0.1577 0.9530 0.065 Uiso 1 1 calc R U . . .
C41 C 0.22260(19) 0.0780(3) 0.8906(3) 0.0504(15) Uani 1 1 d . . . . .
H41A H 0.2233 0.1130 0.9289 0.076 Uiso 1 1 calc R U . . .
H41B H 0.2229 0.0272 0.9082 0.076 Uiso 1 1 calc R U . . .
H41C H 0.1959 0.0860 0.8637 0.076 Uiso 1 1 calc R U . . .
P1 P 0.41115(4) 0.62441(7) 0.37219(6) 0.0278(2) Uani 1 1 d . . . . .
F1 F 0.43971(9) 0.56517(15) 0.33053(13) 0.0357(6) Uani 1 1 d . . . . .
F2 F 0.44968(10) 0.68301(16) 0.36423(16) 0.0481(8) Uani 1 1 d . . . . .
F3 F 0.39028(9) 0.65350(16) 0.30223(14) 0.0425(7) Uani 1 1 d . . . . .
F4 F 0.38342(10) 0.68342(17) 0.41426(15) 0.0512(8) Uani 1 1 d . . . . .
F5 F 0.37310(9) 0.56517(18) 0.37956(16) 0.0500(8) Uani 1 1 d . . . . .
F6 F 0.43246(9) 0.59492(16) 0.44204(13) 0.0424(7) Uani 1 1 d . . . . .
C49 C 0.5024(6) 0.8971(4) 0.2422(7) 0.031(2) Uiso 0.5 1 d . . P C -1
H49A H 0.4817 0.9221 0.2109 0.037 Uiso 0.5 1 calc R U P C -1
H49B H 0.5280 0.9299 0.2488 0.037 Uiso 0.5 1 calc R U P C -1
Cl3 Cl 0.47627(8) 0.88019(17) 0.32316(13) 0.0453(6) Uani 0.5 1 d . . P C -1
Cl4 Cl 0.51904(8) 0.81344(17) 0.20698(14) 0.0494(7) Uani 0.5 1 d . . P C -1


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

# 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
Ru1 N1 2.027(3) . ?
Ru1 N2 2.037(3) . ?
Ru1 N4 2.081(3) . ?
Ru1 N3 2.114(3) . ?
Ru1 C3 2.136(4) . ?
Ru1 N5 2.157(3) . ?
W1 C4 1.945(4) . ?
W1 C1 2.015(4) . ?
W1 C2 2.071(4) . ?
W1 N8 2.181(3) . ?
W1 N6 2.254(3) . ?
W1 N10 2.260(3) . ?
W1 Br1 2.5572(5) . ?
O1 C4 1.162(5) . ?
B1 N11A 1.505(9) . ?
B1 N7 1.528(6) . ?
B1 N9 1.538(6) . ?
B1 N11B 1.552(9) . ?
B1 H1 1.0000 . ?
N1 C5 1.349(5) . ?
N1 C9 1.358(5) . ?
N2 C14 1.345(5) . ?
N2 C10 1.356(5) . ?
N3 C15 1.343(5) . ?
N3 C19 1.358(5) . ?
N4 C24 1.347(5) . ?
N4 C20 1.365(5) . ?
N5 C25 1.356(5) . ?
N5 C29 1.380(5) . ?
N6 C30 1.355(6) . ?
N6 N7 1.369(4) . ?
N7 C32 1.343(5) . ?
N8 C36 1.349(5) . ?
N8 N9 1.375(4) . ?
N9 C38 1.352(5) . ?
N10 C42B 1.343(7) . ?
N10 C42A 1.352(7) . ?
N10 N11B 1.369(7) . ?
N10 N11A 1.378(6) . ?
N11A C44A 1.360(8) . ?
C42A C43A 1.391(8) . ?
C42A C45A 1.492(8) . ?
C43A C44A 1.373(8) . ?
C43A C46A 1.504(8) . ?
C44A C47A 1.497(8) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
N11B C44B 1.359(8) . ?
C42B C43B 1.388(8) . ?
C42B C45B 1.491(8) . ?
C43B C44B 1.375(8) . ?
C43B C46B 1.503(8) . ?
C44B C47B 1.498(8) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C1 C2 1.323(5) . ?
C1 C29 1.442(5) . ?
C2 C3 1.455(5) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.469(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.375(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.473(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C30 C31 1.394(6) . ?
C30 C33 1.487(7) . ?
C31 C32 1.373(6) . ?
C31 C34 1.502(6) . ?
C32 C35 1.500(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(6) . ?
C36 C39 1.490(6) . ?
C37 C38 1.379(6) . ?
C37 C40 1.499(6) . ?
C38 C41 1.500(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P1 F5 1.586(3) . ?
P1 F2 1.590(3) . ?
P1 F4 1.590(3) . ?
P1 F3 1.599(3) . ?
P1 F1 1.603(3) . ?
P1 F6 1.605(3) . ?
C49 Cl4 1.736(9) . ?
C49 Cl3 1.799(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 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
N1 Ru1 N2 79.09(14) . . ?
N1 Ru1 N4 169.63(13) . . ?
N2 Ru1 N4 96.18(13) . . ?
N1 Ru1 N3 92.94(13) . . ?
N2 Ru1 N3 89.99(13) . . ?
N4 Ru1 N3 77.75(12) . . ?
N1 Ru1 C3 89.71(14) . . ?
N2 Ru1 C3 84.49(14) . . ?
N4 Ru1 C3 99.07(14) . . ?
N3 Ru1 C3 173.33(13) . . ?
N1 Ru1 N5 98.69(13) . . ?
N2 Ru1 N5 175.50(13) . . ?
N4 Ru1 N5 86.63(12) . . ?
N3 Ru1 N5 94.04(12) . . ?
C3 Ru1 N5 91.61(13) . . ?
C4 W1 C1 103.72(16) . . ?
C4 W1 C2 66.50(16) . . ?
C1 W1 C2 37.75(15) . . ?
C4 W1 N8 96.46(15) . . ?
C1 W1 N8 90.94(14) . . ?
C2 W1 N8 100.80(14) . . ?
C4 W1 N6 84.93(14) . . ?
C1 W1 N6 167.51(14) . . ?
C2 W1 N6 151.31(14) . . ?
N8 W1 N6 79.01(13) . . ?
C4 W1 N10 168.83(15) . . ?
C1 W1 N10 87.44(14) . . ?
C2 W1 N10 124.55(14) . . ?
N8 W1 N10 83.47(12) . . ?
N6 W1 N10 84.09(12) . . ?
C4 W1 Br1 91.93(13) . . ?
C1 W1 Br1 103.02(10) . . ?
C2 W1 Br1 97.61(10) . . ?
N8 W1 Br1 161.55(9) . . ?
N6 W1 Br1 85.42(10) . . ?
N10 W1 Br1 85.14(9) . . ?
N11A B1 N7 111.2(10) . . ?
N11A B1 N9 106.9(9) . . ?
N7 B1 N9 108.6(3) . . ?
N7 B1 N11B 107.5(11) . . ?
N9 B1 N11B 111.2(10) . . ?
N11A B1 H1 110.0 . . ?
N7 B1 H1 110.0 . . ?
N9 B1 H1 110.0 . . ?
C5 N1 C9 117.9(4) . . ?
C5 N1 Ru1 125.6(3) . . ?
C9 N1 Ru1 115.9(3) . . ?
C14 N2 C10 118.2(4) . . ?
C14 N2 Ru1 125.5(3) . . ?
C10 N2 Ru1 116.0(3) . . ?
C15 N3 C19 117.8(4) . . ?
C15 N3 Ru1 126.3(3) . . ?
C19 N3 Ru1 115.4(3) . . ?
C24 N4 C20 117.2(3) . . ?
C24 N4 Ru1 126.7(3) . . ?
C20 N4 Ru1 116.1(2) . . ?
C25 N5 C29 116.1(3) . . ?
C25 N5 Ru1 118.1(3) . . ?
C29 N5 Ru1 125.7(3) . . ?
C30 N6 N7 106.4(3) . . ?
C30 N6 W1 134.1(3) . . ?
N7 N6 W1 119.1(3) . . ?
C32 N7 N6 109.6(3) . . ?
C32 N7 B1 129.8(3) . . ?
N6 N7 B1 120.5(3) . . ?
C36 N8 N9 106.4(3) . . ?
C36 N8 W1 133.2(3) . . ?
N9 N8 W1 120.4(2) . . ?
C38 N9 N8 109.4(3) . . ?
C38 N9 B1 129.5(4) . . ?
N8 N9 B1 120.9(3) . . ?
C42B N10 N11B 106.9(5) . . ?
C42A N10 N11A 104.8(5) . . ?
C42B N10 W1 131.1(4) . . ?
C42A N10 W1 136.3(4) . . ?
N11B N10 W1 120.6(4) . . ?
N11A N10 W1 118.5(4) . . ?
C44A N11A N10 110.6(6) . . ?
C44A N11A B1 128.0(5) . . ?
N10 N11A B1 121.4(6) . . ?
N10 C42A C43A 111.2(5) . . ?
N10 C42A C45A 124.1(7) . . ?
C43A C42A C45A 124.7(7) . . ?
C44A C43A C42A 105.7(5) . . ?
C44A C43A C46A 128.1(7) . . ?
C42A C43A C46A 126.2(7) . . ?
N11A C44A C43A 107.7(5) . . ?
N11A C44A C47A 123.2(6) . . ?
C43A C44A C47A 129.1(6) . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43A C46A H46A 109.5 . . ?
C43A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C43A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44A C47A H47A 109.5 . . ?
C44A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C44A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44B N11B N10 109.3(6) . . ?
C44B N11B B1 131.6(7) . . ?
N10 N11B B1 118.7(6) . . ?
N10 C42B C43B 109.8(6) . . ?
N10 C42B C45B 124.4(8) . . ?
C43B C42B C45B 125.9(8) . . ?
C44B C43B C42B 106.2(6) . . ?
C44B C43B C46B 127.3(7) . . ?
C42B C43B C46B 126.6(7) . . ?
N11B C44B C43B 107.9(6) . . ?
N11B C44B C47B 121.2(7) . . ?
C43B C44B C47B 130.8(7) . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C43B C46B H46D 109.5 . . ?
C43B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C43B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C44B C47B H47D 109.5 . . ?
C44B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C44B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C2 C1 C29 128.2(4) . . ?
C2 C1 W1 73.4(2) . . ?
C29 C1 W1 158.0(3) . . ?
C1 C2 C3 135.7(4) . . ?
C1 C2 W1 68.8(2) . . ?
C3 C2 W1 155.4(3) . . ?
C2 C3 Ru1 108.3(3) . . ?
C2 C3 H3A 110.0 . . ?
Ru1 C3 H3A 110.0 . . ?
C2 C3 H3AB 110.0 . . ?
Ru1 C3 H3AB 110.0 . . ?
H3A C3 H3AB 108.4 . . ?
O1 C4 W1 177.4(4) . . ?
N1 C5 C6 123.0(5) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 120.8(4) . . ?
N1 C9 C10 114.7(4) . . ?
C8 C9 C10 124.2(4) . . ?
N2 C10 C11 121.4(4) . . ?
N2 C10 C9 113.8(4) . . ?
C11 C10 C9 124.8(4) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N2 C14 C13 122.0(5) . . ?
N2 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N3 C15 C16 123.5(4) . . ?
N3 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N3 C19 C18 121.2(4) . . ?
N3 C19 C20 114.9(3) . . ?
C18 C19 C20 123.9(4) . . ?
N4 C20 C21 121.8(4) . . ?
N4 C20 C19 115.4(3) . . ?
C21 C20 C19 122.7(4) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 123.1(4) . . ?
N4 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N5 C25 C26 123.7(4) . . ?
N5 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.1(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N5 C29 C28 121.9(4) . . ?
N5 C29 C1 117.2(3) . . ?
C28 C29 C1 120.8(4) . . ?
N6 C30 C31 109.6(4) . . ?
N6 C30 C33 123.6(4) . . ?
C31 C30 C33 126.8(4) . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 C34 127.2(4) . . ?
C30 C31 C34 127.2(4) . . ?
N7 C32 C31 108.8(4) . . ?
N7 C32 C35 121.9(4) . . ?
C31 C32 C35 129.3(4) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 110.3(4) . . ?
N8 C36 C39 122.6(4) . . ?
C37 C36 C39 127.1(4) . . ?
C38 C37 C36 105.1(4) . . ?
C38 C37 C40 127.0(4) . . ?
C36 C37 C40 127.8(4) . . ?
N9 C38 C37 108.8(4) . . ?
N9 C38 C41 122.3(4) . . ?
C37 C38 C41 128.8(4) . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 P1 F2 179.21(19) . . ?
F5 P1 F4 90.77(18) . . ?
F2 P1 F4 90.02(17) . . ?
F5 P1 F3 90.38(17) . . ?
F2 P1 F3 89.61(17) . . ?
F4 P1 F3 90.62(16) . . ?
F5 P1 F1 89.78(16) . . ?
F2 P1 F1 89.43(16) . . ?
F4 P1 F1 179.13(18) . . ?
F3 P1 F1 90.04(15) . . ?
F5 P1 F6 89.81(17) . . ?
F2 P1 F6 90.18(17) . . ?
F4 P1 F6 89.85(16) . . ?
F3 P1 F6 179.49(18) . . ?
F1 P1 F6 89.49(15) . . ?
Cl4 C49 Cl3 109.4(5) . . ?
Cl4 C49 H49A 109.8 . . ?
Cl3 C49 H49A 109.8 . . ?
Cl4 C49 H49B 109.8 . . ?
Cl3 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?

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
C30 N6 N7 C32 -1.3(5) . . . . ?
W1 N6 N7 C32 172.9(3) . . . . ?
C30 N6 N7 B1 175.4(4) . . . . ?
W1 N6 N7 B1 -10.5(5) . . . . ?
N11A B1 N7 C32 -118.5(7) . . . . ?
N9 B1 N7 C32 124.2(4) . . . . ?
N11B B1 N7 C32 -115.4(7) . . . . ?
N11A B1 N7 N6 65.6(7) . . . . ?
N9 B1 N7 N6 -51.8(5) . . . . ?
N11B B1 N7 N6 68.6(7) . . . . ?
C36 N8 N9 C38 -0.8(4) . . . . ?
W1 N8 N9 C38 -179.6(3) . . . . ?
C36 N8 N9 B1 -176.5(3) . . . . ?
W1 N8 N9 B1 4.7(5) . . . . ?
N11A B1 N9 C38 121.7(7) . . . . ?
N7 B1 N9 C38 -118.2(4) . . . . ?
N11B B1 N9 C38 123.7(8) . . . . ?
N11A B1 N9 N8 -63.6(8) . . . . ?
N7 B1 N9 N8 56.5(5) . . . . ?
N11B B1 N9 N8 -61.5(9) . . . . ?
C42A N10 N11A C44A 1(2) . . . . ?
W1 N10 N11A C44A 174.6(11) . . . . ?
C42A N10 N11A B1 -179.5(15) . . . . ?
W1 N10 N11A B1 -5(2) . . . . ?
N7 B1 N11A C44A 125(2) . . . . ?
N9 B1 N11A C44A -117(2) . . . . ?
N7 B1 N11A N10 -55(2) . . . . ?
N9 B1 N11A N10 63(2) . . . . ?
N11A N10 C42A C43A -1.4(17) . . . . ?
W1 N10 C42A C43A -173.9(6) . . . . ?
N11A N10 C42A C45A 177.0(14) . . . . ?
W1 N10 C42A C45A 4.5(16) . . . . ?
N10 C42A C43A C44A 1.8(12) . . . . ?
C45A C42A C43A C44A -176.6(11) . . . . ?
N10 C42A C43A C46A -176.0(10) . . . . ?
C45A C42A C43A C46A 5.6(18) . . . . ?
N10 N11A C44A C43A 1(2) . . . . ?
B1 N11A C44A C43A -179.5(19) . . . . ?
N10 N11A C44A C47A 178.9(12) . . . . ?
B1 N11A C44A C47A -1(3) . . . . ?
C42A C43A C44A N11A -1.4(14) . . . . ?
C46A C43A C44A N11A 176.4(14) . . . . ?
C42A C43A C44A C47A -179.6(10) . . . . ?
C46A C43A C44A C47A -1.9(17) . . . . ?
C42B N10 N11B C44B 1(3) . . . . ?
W1 N10 N11B C44B -167.4(12) . . . . ?
C42B N10 N11B B1 174.0(16) . . . . ?
W1 N10 N11B B1 6(3) . . . . ?
N7 B1 N11B C44B 106(3) . . . . ?
N9 B1 N11B C44B -135(3) . . . . ?
N7 B1 N11B N10 -65(2) . . . . ?
N9 B1 N11B N10 53(2) . . . . ?
N11B N10 C42B C43B 0(2) . . . . ?
W1 N10 C42B C43B 166.2(7) . . . . ?
N11B N10 C42B C45B 178.5(17) . . . . ?
W1 N10 C42B C45B -15.3(18) . . . . ?
N10 C42B C43B C44B -0.6(14) . . . . ?
C45B C42B C43B C44B -179.0(13) . . . . ?
N10 C42B C43B C46B 179.6(11) . . . . ?
C45B C42B C43B C46B 1(2) . . . . ?
N10 N11B C44B C43B -1(2) . . . . ?
B1 N11B C44B C43B -173(2) . . . . ?
N10 N11B C44B C47B -179.0(14) . . . . ?
B1 N11B C44B C47B 9(4) . . . . ?
C42B C43B C44B N11B 0.9(17) . . . . ?
C46B C43B C44B N11B -179.3(17) . . . . ?
C42B C43B C44B C47B 178.8(12) . . . . ?
C46B C43B C44B C47B -1(2) . . . . ?
C29 C1 C2 C3 -6.4(8) . . . . ?
W1 C1 C2 C3 177.8(5) . . . . ?
C29 C1 C2 W1 175.8(4) . . . . ?
C1 C2 C3 Ru1 -28.0(6) . . . . ?
W1 C2 C3 Ru1 147.0(6) . . . . ?
C9 N1 C5 C6 -0.4(6) . . . . ?
Ru1 N1 C5 C6 170.9(3) . . . . ?
N1 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C5 N1 C9 C8 -0.2(6) . . . . ?
Ru1 N1 C9 C8 -172.3(3) . . . . ?
C5 N1 C9 C10 174.7(4) . . . . ?
Ru1 N1 C9 C10 2.6(5) . . . . ?
C7 C8 C9 N1 0.5(7) . . . . ?
C7 C8 C9 C10 -174.0(5) . . . . ?
C14 N2 C10 C11 0.3(6) . . . . ?
Ru1 N2 C10 C11 -173.3(3) . . . . ?
C14 N2 C10 C9 -178.6(4) . . . . ?
Ru1 N2 C10 C9 7.8(5) . . . . ?
N1 C9 C10 N2 -6.8(5) . . . . ?
C8 C9 C10 N2 168.0(4) . . . . ?
N1 C9 C10 C11 174.4(4) . . . . ?
C8 C9 C10 C11 -10.9(7) . . . . ?
N2 C10 C11 C12 0.8(7) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C10 N2 C14 C13 -1.1(6) . . . . ?
Ru1 N2 C14 C13 171.9(4) . . . . ?
C12 C13 C14 N2 0.8(8) . . . . ?
C19 N3 C15 C16 0.2(7) . . . . ?
Ru1 N3 C15 C16 -171.0(4) . . . . ?
N3 C15 C16 C17 -1.7(9) . . . . ?
C15 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C15 N3 C19 C18 1.8(7) . . . . ?
Ru1 N3 C19 C18 173.9(4) . . . . ?
C15 N3 C19 C20 -179.6(4) . . . . ?
Ru1 N3 C19 C20 -7.5(5) . . . . ?
C17 C18 C19 N3 -2.1(8) . . . . ?
C17 C18 C19 C20 179.4(5) . . . . ?
C24 N4 C20 C21 1.7(6) . . . . ?
Ru1 N4 C20 C21 179.7(3) . . . . ?
C24 N4 C20 C19 -178.3(3) . . . . ?
Ru1 N4 C20 C19 -0.3(4) . . . . ?
N3 C19 C20 N4 5.2(5) . . . . ?
C18 C19 C20 N4 -176.3(4) . . . . ?
N3 C19 C20 C21 -174.8(4) . . . . ?
C18 C19 C20 C21 3.8(7) . . . . ?
N4 C20 C21 C22 0.4(6) . . . . ?
C19 C20 C21 C22 -179.7(4) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C20 N4 C24 C23 -2.8(6) . . . . ?
Ru1 N4 C24 C23 179.4(3) . . . . ?
C22 C23 C24 N4 1.9(6) . . . . ?
C29 N5 C25 C26 0.2(6) . . . . ?
Ru1 N5 C25 C26 -176.3(3) . . . . ?
N5 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C25 N5 C29 C28 1.7(6) . . . . ?
Ru1 N5 C29 C28 177.9(3) . . . . ?
C25 N5 C29 C1 -174.8(3) . . . . ?
Ru1 N5 C29 C1 1.4(5) . . . . ?
C27 C28 C29 N5 -2.6(6) . . . . ?
C27 C28 C29 C1 173.8(4) . . . . ?
C2 C1 C29 N5 22.7(6) . . . . ?
W1 C1 C29 N5 -168.0(6) . . . . ?
C2 C1 C29 C28 -153.9(4) . . . . ?
W1 C1 C29 C28 15.4(10) . . . . ?
N7 N6 C30 C31 1.1(5) . . . . ?
W1 N6 C30 C31 -171.8(3) . . . . ?
N7 N6 C30 C33 -178.0(5) . . . . ?
W1 N6 C30 C33 9.2(8) . . . . ?
N6 C30 C31 C32 -0.5(5) . . . . ?
C33 C30 C31 C32 178.5(5) . . . . ?
N6 C30 C31 C34 178.1(4) . . . . ?
C33 C30 C31 C34 -2.9(9) . . . . ?
N6 N7 C32 C31 1.0(5) . . . . ?
B1 N7 C32 C31 -175.3(4) . . . . ?
N6 N7 C32 C35 -178.2(4) . . . . ?
B1 N7 C32 C35 5.6(7) . . . . ?
C30 C31 C32 N7 -0.3(5) . . . . ?
C34 C31 C32 N7 -178.9(4) . . . . ?
C30 C31 C32 C35 178.7(5) . . . . ?
C34 C31 C32 C35 0.1(8) . . . . ?
N9 N8 C36 C37 0.4(4) . . . . ?
W1 N8 C36 C37 178.9(3) . . . . ?
N9 N8 C36 C39 -178.7(4) . . . . ?
W1 N8 C36 C39 -0.2(6) . . . . ?
N8 C36 C37 C38 0.2(5) . . . . ?
C39 C36 C37 C38 179.2(4) . . . . ?
N8 C36 C37 C40 178.3(4) . . . . ?
C39 C36 C37 C40 -2.7(7) . . . . ?
N8 N9 C38 C37 0.9(5) . . . . ?
B1 N9 C38 C37 176.2(4) . . . . ?
N8 N9 C38 C41 178.6(4) . . . . ?
B1 N9 C38 C41 -6.2(7) . . . . ?
C36 C37 C38 N9 -0.7(5) . . . . ?
C40 C37 C38 N9 -178.8(4) . . . . ?
C36 C37 C38 C41 -178.1(5) . . . . ?
C40 C37 C38 C41 3.8(8) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethylether'
_chemical_properties_physical    Photo-sensitive
