# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_pd1
_database_code_depnum_ccdc_archive 'CCDC 2008110'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 I2 Ir N6 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C33 H39 I2 Ir N8 O2'
_chemical_formula_weight         1025.72
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4757(2)
_cell_length_b                   15.2789(3)
_cell_length_c                   15.8657(3)
_cell_angle_alpha                116.8130(10)
_cell_angle_beta                 105.4610(10)
_cell_angle_gamma                91.0970(10)
_cell_volume                     1743.98(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.10
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    5.641
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0403 after correction. The Ratio of minimum to maximum transmission is 0.6561. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33039
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.303
_diffrn_reflns_theta_min         1.512
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10273
_reflns_number_total             11192
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         11192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ir1 Ir 0.70020(2) 0.12857(2) 0.80420(2) 0.01123(3) Uani 1 1 d . . . . .
I1 I 0.91085(2) 0.00573(2) 0.72834(2) 0.01866(4) Uani 1 1 d . . . . .
I2 I 1.01058(2) 0.22737(2) 0.44443(2) 0.02472(4) Uani 1 1 d . . . . .
O1 O 0.5491(2) 0.66308(14) 0.50406(15) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.8743(2) 0.61308(14) 0.75484(14) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.63649(15) 0.62772(16) 0.0171(4) Uani 1 1 d . . . . .
N3 N 0.6684(3) 0.52395(15) 0.45860(16) 0.0169(4) Uani 1 1 d . . . . .
N7 N 0.9272(2) 0.42033(15) 0.58971(16) 0.0155(4) Uani 1 1 d . . . . .
N9 N 0.8088(3) 0.38100(16) 0.42950(16) 0.0183(4) Uani 1 1 d . . . . .
N18 N 0.4554(2) 0.12425(15) 0.62614(15) 0.0150(4) Uani 1 1 d . . . . .
N20 N 0.4350(2) -0.02168(16) 0.61257(16) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.6372(3) 0.61082(18) 0.52848(19) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.7675(3) 0.46742(18) 0.48950(19) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.8363(3) 0.49441(17) 0.58764(18) 0.0143(4) Uani 1 1 d . . . . .
C6 C 0.8152(3) 0.58319(18) 0.66576(19) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.9047(3) 0.35522(19) 0.4935(2) 0.0185(5) Uani 1 1 d . . . . .
C10 C 1.0243(3) 0.4150(2) 0.6781(2) 0.0192(5) Uani 1 1 d . . . . .
H10A H 1.056017 0.483018 0.734876 0.023 Uiso 1 1 calc R . . . .
H10B H 1.127853 0.390020 0.667051 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9370(3) 0.34964(18) 0.70576(18) 0.0149(4) Uani 1 1 d . . . . .
C12 C 1.0344(3) 0.32041(19) 0.7712(2) 0.0190(5) Uani 1 1 d . . . . .
H12 H 1.150645 0.343021 0.797590 0.023 Uiso 1 1 calc R . . . .
C13 C 0.9632(3) 0.2584(2) 0.7985(2) 0.0196(5) Uani 1 1 d . . . . .
H13 H 1.032772 0.239171 0.842870 0.024 Uiso 1 1 calc R . . . .
C14 C 0.7915(3) 0.22327(17) 0.76239(18) 0.0141(4) Uani 1 1 d . . . . .
C15 C 0.6948(3) 0.25788(17) 0.70049(18) 0.0134(4) Uani 1 1 d . . . . .
C16 C 0.7667(3) 0.31885(17) 0.67120(18) 0.0144(4) Uani 1 1 d . . . . .
H16 H 0.698143 0.339144 0.627405 0.017 Uiso 1 1 calc R . . . .
C17 C 0.5081(3) 0.23023(18) 0.66451(19) 0.0151(4) Uani 1 1 d . . . . .
H17A H 0.463754 0.268564 0.720059 0.018 Uiso 1 1 calc R . . . .
H17B H 0.461217 0.248531 0.611548 0.018 Uiso 1 1 calc R . . . .
C19 C 0.5223(3) 0.07192(17) 0.67227(18) 0.0139(4) Uani 1 1 d . . . . .
C21 C 0.3175(3) -0.0270(2) 0.5304(2) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.242643 -0.084390 0.477923 0.027 Uiso 1 1 calc R . . . .
C22 C 0.3296(3) 0.0649(2) 0.53914(19) 0.0195(5) Uani 1 1 d . . . . .
H22 H 0.264454 0.085122 0.494250 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4640(3) -0.10792(19) 0.6277(2) 0.0253(6) Uani 1 1 d . . . . .
H23A H 0.497001 -0.157764 0.572574 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.361946 -0.136349 0.630357 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.552442 -0.087692 0.690215 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.6774(4) 0.7305(2) 0.6993(2) 0.0238(5) Uani 1 1 d . . . . .
H24A H 0.736270 0.785984 0.698744 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.715761 0.736345 0.765849 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.557922 0.731996 0.681032 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.6020(3) 0.4959(2) 0.3532(2) 0.0224(5) Uani 1 1 d . . . . .
H25A H 0.495552 0.451439 0.324412 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.680255 0.461758 0.318800 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.585539 0.555704 0.345877 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.5653(3) 0.20154(19) 0.90774(19) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.5558(3) 0.09966(19) 0.89210(19) 0.0172(5) Uani 1 1 d . . . . .
C28 C 0.7181(3) 0.08277(19) 0.92370(19) 0.0169(5) Uani 1 1 d . . . . .
C29 C 0.8328(3) 0.17404(19) 0.96266(18) 0.0164(4) Uani 1 1 d . . . . .
C30 C 0.7368(3) 0.24749(19) 0.95659(19) 0.0171(5) Uani 1 1 d . . . . .
C31 C 0.4177(3) 0.2514(2) 0.8943(2) 0.0259(6) Uani 1 1 d . . . . .
H31A H 0.450930 0.312764 0.893650 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.371913 0.267179 0.949202 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.333247 0.206823 0.831328 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.3972(3) 0.0308(2) 0.8561(2) 0.0282(6) Uani 1 1 d . . . . .
H32A H 0.322508 0.031730 0.797609 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.344522 0.052327 0.908673 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.420540 -0.036796 0.838320 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.7701(3) -0.0097(2) 0.9258(2) 0.0232(5) Uani 1 1 d . . . . .
H33A H 0.676014 -0.064270 0.886965 0.035 Uiso 1 1 calc GR . . . .
H33B H 0.807060 0.002027 0.994601 0.035 Uiso 1 1 calc GR . . . .
H33C H 0.861394 -0.027256 0.897260 0.035 Uiso 1 1 calc GR . . . .
C34 C 1.0172(3) 0.1881(2) 1.0090(2) 0.0206(5) Uani 1 1 d . . . . .
H34A H 1.062668 0.133810 0.964677 0.031 Uiso 1 1 calc GR . . . .
H34B H 1.040301 0.187866 1.072779 0.031 Uiso 1 1 calc GR . . . .
H34C H 1.068866 0.251667 1.019635 0.031 Uiso 1 1 calc GR . . . .
C35 C 0.8008(4) 0.3549(2) 0.9980(2) 0.0255(6) Uani 1 1 d . . . . .
H35A H 0.909021 0.361988 0.988531 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.812575 0.389712 1.069040 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.722784 0.383552 0.963642 0.038 Uiso 1 1 calc GR . . . .
N22 N 0.5685(4) 0.5288(2) 0.1533(2) 0.0384(6) Uani 1 1 d . . . . .
C38 C 0.2557(4) 0.4608(2) 0.0992(3) 0.0341(7) Uani 1 1 d . . . . .
H38A H 0.210672 0.426620 0.026642 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.196609 0.516314 0.126833 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.241620 0.414108 0.124352 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.4318(4) 0.4985(2) 0.1289(2) 0.0289(6) Uani 1 1 d . . . . .
N21 N 0.4679(5) 0.2487(3) 1.1141(3) 0.0584(10) Uani 1 1 d . . . . .
C36 C 0.7740(5) 0.2354(3) 1.1841(3) 0.0445(9) Uani 1 1 d . . . . .
H36A H 0.790590 0.166146 1.150586 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.800259 0.258030 1.255441 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.846938 0.277108 1.173137 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.6010(5) 0.2428(3) 1.1439(2) 0.0402(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 I1 2.71925(18) . ?
Ir1 C14 2.056(2) . ?
Ir1 C19 2.009(2) . ?
Ir1 C26 2.156(2) . ?
Ir1 C27 2.255(2) . ?
Ir1 C28 2.271(2) . ?
Ir1 C29 2.226(2) . ?
Ir1 C30 2.204(3) . ?
I2 C8 2.073(3) . ?
O1 C2 1.222(3) . ?
O2 C6 1.220(3) . ?
N1 C2 1.390(3) . ?
N1 C6 1.414(3) . ?
N1 C24 1.465(3) . ?
N3 C2 1.379(3) . ?
N3 C4 1.372(3) . ?
N3 C25 1.462(3) . ?
N7 C5 1.389(3) . ?
N7 C8 1.350(3) . ?
N7 C10 1.463(3) . ?
N9 C4 1.354(3) . ?
N9 C8 1.334(3) . ?
N18 C17 1.459(3) . ?
N18 C19 1.350(3) . ?
N18 C22 1.383(3) . ?
N20 C19 1.361(3) . ?
N20 C21 1.381(3) . ?
N20 C23 1.456(3) . ?
C4 C5 1.365(3) . ?
C5 C6 1.421(4) . ?
C10 C11 1.509(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.409(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.405(3) . ?
C15 C17 1.512(3) . ?
C21 C22 1.347(4) . ?
C26 C27 1.458(3) . ?
C26 C30 1.441(3) . ?
C26 C31 1.494(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.495(4) . ?
C28 C29 1.457(3) . ?
C28 C33 1.500(3) . ?
C29 C30 1.422(3) . ?
C29 C34 1.504(3) . ?
C30 C35 1.490(4) . ?
N22 C39 1.134(4) . ?
C38 C39 1.459(4) . ?
N21 C37 1.124(5) . ?
C36 C37 1.463(6) . ?

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
C14 Ir1 I1 87.65(7) . . ?
C14 Ir1 C26 111.51(9) . . ?
C14 Ir1 C27 150.04(10) . . ?
C14 Ir1 C28 147.96(9) . . ?
C14 Ir1 C29 110.29(9) . . ?
C14 Ir1 C30 93.14(9) . . ?
C19 Ir1 I1 93.17(7) . . ?
C19 Ir1 C14 85.88(9) . . ?
C19 Ir1 C26 102.68(9) . . ?
C19 Ir1 C27 99.14(9) . . ?
C19 Ir1 C28 126.03(9) . . ?
C19 Ir1 C29 161.65(9) . . ?
C19 Ir1 C30 137.02(9) . . ?
C26 Ir1 I1 155.70(6) . . ?
C26 Ir1 C27 38.54(9) . . ?
C26 Ir1 C28 63.03(9) . . ?
C26 Ir1 C29 63.97(9) . . ?
C26 Ir1 C30 38.58(9) . . ?
C27 Ir1 I1 121.24(7) . . ?
C27 Ir1 C28 36.17(8) . . ?
C28 Ir1 I1 92.76(6) . . ?
C29 Ir1 I1 96.03(6) . . ?
C29 Ir1 C27 62.53(9) . . ?
C29 Ir1 C28 37.80(9) . . ?
C30 Ir1 I1 129.77(6) . . ?
C30 Ir1 C27 63.12(9) . . ?
C30 Ir1 C28 62.47(9) . . ?
C30 Ir1 C29 37.43(9) . . ?
C2 N1 C6 127.1(2) . . ?
C2 N1 C24 115.3(2) . . ?
C6 N1 C24 117.6(2) . . ?
C2 N3 C25 119.6(2) . . ?
C4 N3 C2 119.3(2) . . ?
C4 N3 C25 121.0(2) . . ?
C5 N7 C10 126.7(2) . . ?
C8 N7 C5 105.1(2) . . ?
C8 N7 C10 128.2(2) . . ?
C8 N9 C4 103.1(2) . . ?
C19 N18 C17 124.0(2) . . ?
C19 N18 C22 111.3(2) . . ?
C22 N18 C17 124.7(2) . . ?
C19 N20 C21 111.1(2) . . ?
C19 N20 C23 126.0(2) . . ?
C21 N20 C23 122.9(2) . . ?
O1 C2 N1 121.5(2) . . ?
O1 C2 N3 121.3(2) . . ?
N3 C2 N1 117.2(2) . . ?
N9 C4 N3 125.7(2) . . ?
N9 C4 C5 112.4(2) . . ?
C5 C4 N3 121.9(2) . . ?
N7 C5 C6 131.1(2) . . ?
C4 C5 N7 105.4(2) . . ?
C4 C5 C6 123.5(2) . . ?
O2 C6 N1 121.7(2) . . ?
O2 C6 C5 127.4(2) . . ?
N1 C6 C5 111.0(2) . . ?
N7 C8 I2 124.91(18) . . ?
N9 C8 I2 121.08(19) . . ?
N9 C8 N7 114.0(2) . . ?
N7 C10 C11 114.9(2) . . ?
C12 C11 C10 117.4(2) . . ?
C16 C11 C10 124.0(2) . . ?
C16 C11 C12 118.6(2) . . ?
C13 C12 C11 120.7(2) . . ?
C12 C13 C14 122.2(2) . . ?
C13 C14 Ir1 118.95(17) . . ?
C15 C14 Ir1 124.97(17) . . ?
C15 C14 C13 116.1(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 C17 119.7(2) . . ?
C16 C15 C17 118.4(2) . . ?
C11 C16 C15 120.5(2) . . ?
N18 C17 C15 112.05(19) . . ?
N18 C19 Ir1 125.33(17) . . ?
N18 C19 N20 104.3(2) . . ?
N20 C19 Ir1 130.30(17) . . ?
C22 C21 N20 106.6(2) . . ?
C21 C22 N18 106.7(2) . . ?
C27 C26 Ir1 74.42(14) . . ?
C27 C26 C31 124.0(2) . . ?
C30 C26 Ir1 72.54(14) . . ?
C30 C26 C27 107.2(2) . . ?
C30 C26 C31 127.6(2) . . ?
C31 C26 Ir1 128.38(18) . . ?
C26 C27 Ir1 67.05(13) . . ?
C26 C27 C32 124.2(2) . . ?
C28 C27 Ir1 72.52(14) . . ?
C28 C27 C26 107.9(2) . . ?
C28 C27 C32 127.7(2) . . ?
C32 C27 Ir1 129.38(19) . . ?
C27 C28 Ir1 71.31(13) . . ?
C27 C28 C29 108.7(2) . . ?
C27 C28 C33 127.4(2) . . ?
C29 C28 Ir1 69.44(13) . . ?
C29 C28 C33 123.7(2) . . ?
C33 C28 Ir1 128.56(18) . . ?
C28 C29 Ir1 72.76(13) . . ?
C28 C29 C34 125.0(2) . . ?
C30 C29 Ir1 70.45(14) . . ?
C30 C29 C28 107.5(2) . . ?
C30 C29 C34 127.3(2) . . ?
C34 C29 Ir1 126.41(17) . . ?
C26 C30 Ir1 68.89(14) . . ?
C26 C30 C35 125.5(2) . . ?
C29 C30 Ir1 72.11(14) . . ?
C29 C30 C26 108.4(2) . . ?
C29 C30 C35 126.0(2) . . ?
C35 C30 Ir1 127.01(18) . . ?
N22 C39 C38 178.9(4) . . ?
N21 C37 C36 179.1(4) . . ?

_olex2_date_sample_data_collection 2019-09-09
_olex2_date_sample_submission    2019-09-09
_olex2_submission_original_sample_id pd190909
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_structure
_database_code_depnum_ccdc_archive 'CCDC 2008111'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-04-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H41 Cl N4 P Pt, C Cl2, F6 P'
_chemical_formula_sum            'C46 H41 Cl3 F6 N4 P2 Pt'
_chemical_formula_weight         1127.21
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.3321(3)
_cell_length_b                   25.8698(6)
_cell_length_c                   16.9685(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.1760(10)
_cell_angle_gamma                90
_cell_volume                     4910.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    99.91
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8173.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.048
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      99.91
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9873
_reflns_number_total             11862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         11862
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+17.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C100-Cl50 \\sim C100-Cl5A \\sim C100-Cl5B
 with sigma of 0.01
3. Rigid bond restraints
 C1, C3, C23, C24, C24', C25, C25', C26, C28'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C23 \\sim C24 \\sim C24' \\sim C25 \\sim C25' \\sim C26 \\sim
C28': within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Cl5B)=1-FVAR(1)
 Sof(Cl5A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
7.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C25(H25), C25'(H25'), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C28'(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.76058(2) 0.37512(2) 0.35493(2) 0.02257(5) Uani 1 1 d . . . . .
Cl1 Cl 0.93916(10) 0.36470(4) 0.44594(6) 0.0298(2) Uani 1 1 d . . . . .
P1 P 0.87414(10) 0.41331(4) 0.27053(6) 0.0238(2) Uani 1 1 d . . . . .
N1 N 0.5306(3) 0.42515(14) 0.2850(2) 0.0245(7) Uani 1 1 d . . . . .
N3 N 0.5763(4) 0.36245(16) 0.2108(2) 0.0353(9) Uani 1 1 d . . . . .
H3 H 0.612696 0.335364 0.194501 0.042 Uiso 1 1 calc R U . . .
N18 N 0.6426(4) 0.35731(14) 0.4997(2) 0.0266(7) Uani 1 1 d . . . . .
N20 N 0.6558(4) 0.28531(15) 0.4385(2) 0.0353(9) Uani 1 1 d . . . . .
C1 C 0.4612(5) 0.2643(3) 0.3094(4) 0.0574(15) Uani 1 1 d . U . . .
H1A H 0.403434 0.243156 0.332476 0.086 Uiso 1 1 calc R U . . .
H1B H 0.431780 0.270030 0.252628 0.086 Uiso 1 1 calc R U . . .
H1C H 0.471326 0.297581 0.337156 0.086 Uiso 1 1 calc R U . . .
C2 C 0.6113(4) 0.38762(17) 0.2801(2) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.7160(9) 0.1246(4) 0.2178(8) 0.154(5) Uani 1 1 d . U . . .
H3A H 0.699949 0.137164 0.162620 0.231 Uiso 1 1 calc R U . . .
H3B H 0.658583 0.097317 0.225001 0.231 Uiso 1 1 calc R U . . .
H3C H 0.797331 0.110602 0.228962 0.231 Uiso 1 1 calc R U . . .
C4 C 0.4747(5) 0.3853(2) 0.1690(3) 0.0377(10) Uani 1 1 d . . . . .
C5 C 0.4114(6) 0.3750(3) 0.0937(3) 0.0602(17) Uani 1 1 d . . . . .
H5 H 0.432544 0.347305 0.061877 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3160(6) 0.4072(3) 0.0675(3) 0.0635(18) Uani 1 1 d . . . . .
H6 H 0.269954 0.401238 0.016486 0.076 Uiso 1 1 calc R U . . .
C7 C 0.2853(6) 0.4480(3) 0.1136(3) 0.0513(14) Uani 1 1 d . . . . .
H7 H 0.218355 0.468955 0.093752 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3508(5) 0.4585(2) 0.1880(3) 0.0369(10) Uani 1 1 d . . . . .
H8 H 0.332008 0.487086 0.218837 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4440(4) 0.42578(18) 0.2154(2) 0.0297(8) Uani 1 1 d . . . . .
C10 C 0.5386(4) 0.46350(16) 0.3492(2) 0.0239(8) Uani 1 1 d . . . . .
H10A H 0.515228 0.497680 0.325463 0.029 Uiso 1 1 calc R U . . .
H10B H 0.622862 0.465964 0.375658 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4606(4) 0.45125(16) 0.4118(2) 0.0226(7) Uani 1 1 d . . . . .
C12 C 0.5044(4) 0.43027(16) 0.4870(2) 0.0241(7) Uani 1 1 d . . . . .
C13 C 0.4264(4) 0.42364(18) 0.5419(3) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.456409 0.410567 0.593484 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3059(5) 0.43566(19) 0.5229(3) 0.0330(9) Uani 1 1 d . . . . .
H14 H 0.253598 0.430021 0.560559 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2631(5) 0.45592(19) 0.4486(3) 0.0338(10) Uani 1 1 d . . . . .
H15 H 0.180647 0.464169 0.434875 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3392(4) 0.46419(17) 0.3946(3) 0.0278(8) Uani 1 1 d . . . . .
H16 H 0.308769 0.479047 0.344251 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6308(4) 0.41317(16) 0.5137(2) 0.0248(7) Uani 1 1 d . . . . .
H17A H 0.684842 0.432566 0.483993 0.030 Uiso 1 1 calc R U . . .
H17B H 0.654399 0.420707 0.571281 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6739(4) 0.33664(17) 0.4333(2) 0.0263(8) Uani 1 1 d . . . . .
C21 C 0.6140(6) 0.2743(2) 0.5083(3) 0.0479(14) Uani 1 1 d . . . . .
H21 H 0.595044 0.240915 0.526167 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6049(6) 0.31909(19) 0.5468(3) 0.0434(13) Uani 1 1 d . . . . .
H22 H 0.577876 0.323613 0.596554 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6735(5) 0.24708(19) 0.3794(3) 0.0383(9) Uani 1 1 d . U . . .
C24 C 0.5798(5) 0.2365(2) 0.3188(4) 0.0469(11) Uani 1 1 d . U . . .
C24' C 0.7821(6) 0.2201(2) 0.3885(4) 0.0544(12) Uani 1 1 d . U . . .
C25 C 0.5972(6) 0.1968(3) 0.2663(5) 0.0722(17) Uani 1 1 d . U . . .
H25 H 0.534967 0.188427 0.223801 0.087 Uiso 1 1 calc R U . . .
C25' C 0.7919(6) 0.1813(3) 0.3339(6) 0.0781(17) Uani 1 1 d . U . . .
H25' H 0.864694 0.162544 0.338509 0.094 Uiso 1 1 calc R U . . .
C26 C 0.7037(7) 0.1691(3) 0.2749(6) 0.0896(19) Uani 1 1 d . U . . .
C28' C 0.8817(7) 0.2317(2) 0.4533(5) 0.077(2) Uani 1 1 d . U . . .
H28A H 0.915601 0.265573 0.443781 0.116 Uiso 1 1 calc R U . . .
H28B H 0.943525 0.205120 0.454596 0.116 Uiso 1 1 calc R U . . .
H28C H 0.852056 0.232197 0.504471 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7936(4) 0.43486(19) 0.1757(2) 0.0307(9) Uani 1 1 d . . . . .
C30 C 0.7947(5) 0.4086(3) 0.1050(3) 0.0480(14) Uani 1 1 d . . . . .
H30 H 0.844266 0.379119 0.104012 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7231(6) 0.4253(3) 0.0349(3) 0.0613(17) Uani 1 1 d . . . . .
H31 H 0.725036 0.407122 -0.013515 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6513(5) 0.4669(3) 0.0352(3) 0.0564(15) Uani 1 1 d . . . . .
H32 H 0.602187 0.477453 -0.012743 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6487(5) 0.4944(3) 0.1053(3) 0.0474(13) Uani 1 1 d . . . . .
H33 H 0.599279 0.524026 0.105191 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7192(4) 0.4780(2) 0.1754(3) 0.0355(10) Uani 1 1 d . . . . .
H34 H 0.716908 0.496341 0.223663 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9521(4) 0.47185(17) 0.3079(3) 0.0271(8) Uani 1 1 d . . . . .
C36 C 0.9347(4) 0.49231(17) 0.3813(3) 0.0265(8) Uani 1 1 d . . . . .
H36 H 0.885336 0.474638 0.412767 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9893(4) 0.53848(18) 0.4084(3) 0.0306(9) Uani 1 1 d . . . . .
H37 H 0.976636 0.552461 0.458125 0.037 Uiso 1 1 calc R U . . .
C38 C 1.0623(4) 0.56415(19) 0.3631(3) 0.0350(9) Uani 1 1 d . . . . .
H38 H 1.100699 0.595421 0.382087 0.042 Uiso 1 1 calc R U . . .
C39 C 1.0791(5) 0.54407(19) 0.2901(3) 0.0362(10) Uani 1 1 d . . . . .
H39 H 1.129534 0.561574 0.259213 0.043 Uiso 1 1 calc R U . . .
C40 C 1.0229(4) 0.49859(19) 0.2618(3) 0.0320(9) Uani 1 1 d . . . . .
H40 H 1.032789 0.485692 0.210800 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9814(4) 0.36528(17) 0.2486(2) 0.0274(8) Uani 1 1 d . . . . .
C42 C 0.9396(5) 0.3154(2) 0.2351(3) 0.0401(11) Uani 1 1 d . . . . .
H42 H 0.857985 0.307862 0.236697 0.048 Uiso 1 1 calc R U . . .
C43 C 1.0157(5) 0.2762(2) 0.2194(3) 0.0442(12) Uani 1 1 d . . . . .
H43 H 0.985723 0.242114 0.209745 0.053 Uiso 1 1 calc R U . . .
C44 C 1.1328(5) 0.2862(2) 0.2177(3) 0.0442(12) Uani 1 1 d . . . . .
H44 H 1.184793 0.259241 0.206928 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1759(5) 0.3358(2) 0.2316(4) 0.0548(15) Uani 1 1 d . . . . .
H45 H 1.257833 0.342930 0.230371 0.066 Uiso 1 1 calc R U . . .
C46 C 1.1013(5) 0.3750(2) 0.2472(3) 0.0418(11) Uani 1 1 d . . . . .
H46 H 1.132060 0.408927 0.257133 0.050 Uiso 1 1 calc R U . . .
Cl5A Cl 0.9479(5) 0.34027(17) 0.9695(3) 0.0586(18) Uani 0.442(13) 1 d D . P A 1
Cl5B Cl 1.0183(11) 0.3574(4) 1.0061(7) 0.161(6) Uani 0.558(13) 1 d D . P A 2
Cl50 Cl 1.0272(2) 0.45004(10) 0.93843(14) 0.1003(8) Uani 1 1 d D . . . .
C100 C 1.0012(8) 0.3855(2) 0.9073(6) 0.090(3) Uani 1 1 d D . . . .
P2 P 0.62394(12) 0.38426(5) 0.78133(7) 0.0324(3) Uani 1 1 d . . . . .
F1 F 0.5255(3) 0.35252(12) 0.72229(17) 0.0430(7) Uani 1 1 d . . . . .
F2 F 0.6105(4) 0.34552(17) 0.8510(2) 0.0825(12) Uani 1 1 d . . . . .
F3 F 0.7255(3) 0.34970(14) 0.7542(3) 0.0675(9) Uani 1 1 d . . . . .
F4 F 0.7225(3) 0.41689(13) 0.83826(16) 0.0475(7) Uani 1 1 d . . . . .
F5 F 0.6362(3) 0.42366(12) 0.71063(16) 0.0454(7) Uani 1 1 d . . . . .
F6 F 0.5223(3) 0.41954(16) 0.8063(2) 0.0685(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3571(11) . ?
Pt1 P1 2.2958(11) . ?
Pt1 C2 1.973(5) . ?
Pt1 C19 2.035(4) . ?
P1 C29 1.807(4) . ?
P1 C35 1.816(5) . ?
P1 C41 1.818(5) . ?
N1 C2 1.345(6) . ?
N1 C9 1.410(6) . ?
N1 C10 1.465(5) . ?
N3 H3 0.8800 . ?
N3 C2 1.347(5) . ?
N3 C4 1.386(6) . ?
N18 C17 1.474(6) . ?
N18 C19 1.345(5) . ?
N18 C22 1.381(6) . ?
N20 C19 1.349(6) . ?
N20 C21 1.375(6) . ?
N20 C23 1.445(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C24 1.509(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C26 1.527(10) . ?
C4 C5 1.388(7) . ?
C4 C9 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(6) . ?
C11 C12 1.402(6) . ?
C11 C16 1.401(6) . ?
C12 C13 1.393(6) . ?
C12 C17 1.498(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.343(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 C24' 1.401(8) . ?
C24 C25 1.395(8) . ?
C24' C25' 1.382(9) . ?
C24' C28' 1.475(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(10) . ?
C25' H25' 0.9500 . ?
C25' C26 1.335(11) . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C29 C30 1.379(7) . ?
C29 C34 1.399(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.350(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 C40 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(7) . ?
C41 C46 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(7) . ?
C46 H46 0.9500 . ?
Cl5A C100 1.746(7) . ?
Cl5B C100 1.810(9) . ?
Cl50 C100 1.763(7) . ?
P2 F1 1.602(3) . ?
P2 F2 1.575(3) . ?
P2 F3 1.583(4) . ?
P2 F4 1.596(3) . ?
P2 F5 1.597(3) . ?
P2 F6 1.579(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Cl1 87.12(4) . . ?
C2 Pt1 Cl1 177.09(13) . . ?
C2 Pt1 P1 92.08(13) . . ?
C2 Pt1 C19 92.69(18) . . ?
C19 Pt1 Cl1 88.26(13) . . ?
C19 Pt1 P1 174.38(13) . . ?
C29 P1 Pt1 115.77(16) . . ?
C29 P1 C35 101.7(2) . . ?
C29 P1 C41 106.7(2) . . ?
C35 P1 Pt1 115.53(14) . . ?
C35 P1 C41 109.7(2) . . ?
C41 P1 Pt1 107.06(15) . . ?
C2 N1 C9 110.2(3) . . ?
C2 N1 C10 124.9(4) . . ?
C9 N1 C10 124.5(4) . . ?
C2 N3 H3 124.9 . . ?
C2 N3 C4 110.2(4) . . ?
C4 N3 H3 124.9 . . ?
C19 N18 C17 124.6(3) . . ?
C19 N18 C22 110.3(4) . . ?
C22 N18 C17 124.3(4) . . ?
C19 N20 C21 109.7(4) . . ?
C19 N20 C23 126.1(4) . . ?
C21 N20 C23 124.1(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 H1C 109.5 . . ?
N1 C2 Pt1 126.9(3) . . ?
N1 C2 N3 107.1(4) . . ?
N3 C2 Pt1 125.8(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C3 H3A 109.5 . . ?
C26 C3 H3B 109.5 . . ?
C26 C3 H3C 109.5 . . ?
N3 C4 C5 130.9(5) . . ?
N3 C4 C9 107.1(4) . . ?
C9 C4 C5 122.0(5) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 H5 121.9 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 H8 121.4 . . ?
C4 C9 N1 105.3(4) . . ?
C8 C9 N1 133.2(4) . . ?
C8 C9 C4 121.3(4) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 C11 113.9(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 123.7(4) . . ?
C16 C11 C10 117.7(4) . . ?
C16 C11 C12 118.5(4) . . ?
C11 C12 C17 124.9(4) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C17 116.1(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
N18 C17 C12 110.3(4) . . ?
N18 C17 H17A 109.6 . . ?
N18 C17 H17B 109.6 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N18 C19 Pt1 124.9(3) . . ?
N18 C19 N20 105.9(4) . . ?
N20 C19 Pt1 128.2(3) . . ?
N20 C21 H21 126.2 . . ?
C22 C21 N20 107.7(4) . . ?
C22 C21 H21 126.2 . . ?
N18 C22 H22 126.8 . . ?
C21 C22 N18 106.4(4) . . ?
C21 C22 H22 126.8 . . ?
C24 C23 N20 118.4(5) . . ?
C24 C23 C24' 122.8(5) . . ?
C24' C23 N20 118.7(5) . . ?
C23 C24 C1 123.4(5) . . ?
C23 C24 C25 116.7(6) . . ?
C25 C24 C1 119.8(6) . . ?
C23 C24' C28' 122.3(6) . . ?
C25' C24' C23 116.7(6) . . ?
C25' C24' C28' 120.9(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C24' C25' H25' 118.5 . . ?
C26 C25' C24' 123.0(7) . . ?
C26 C25' H25' 118.5 . . ?
C25 C26 C3 119.2(8) . . ?
C25' C26 C3 121.4(8) . . ?
C25' C26 C25 119.3(6) . . ?
C24' C28' H28A 109.5 . . ?
C24' C28' H28B 109.5 . . ?
C24' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C30 C29 P1 123.3(4) . . ?
C30 C29 C34 118.6(4) . . ?
C34 C29 P1 117.9(3) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P1 119.8(3) . . ?
C40 C35 P1 120.7(3) . . ?
C40 C35 C36 119.3(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(5) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P1 116.7(4) . . ?
C42 C41 C46 118.5(4) . . ?
C46 C41 P1 124.7(4) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
Cl5A C100 Cl50 120.7(6) . . ?
Cl50 C100 Cl5B 96.6(6) . . ?
F2 P2 F1 90.14(19) . . ?
F2 P2 F3 91.2(3) . . ?
F2 P2 F4 91.38(19) . . ?
F2 P2 F5 179.4(3) . . ?
F2 P2 F6 90.3(3) . . ?
F3 P2 F1 89.7(2) . . ?
F3 P2 F4 90.2(2) . . ?
F3 P2 F5 89.3(2) . . ?
F4 P2 F1 178.49(17) . . ?
F4 P2 F5 88.91(16) . . ?
F5 P2 F1 89.57(16) . . ?
F6 P2 F1 89.95(19) . . ?
F6 P2 F3 178.5(2) . . ?
F6 P2 F4 90.07(19) . . ?
F6 P2 F5 89.3(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
Pt1 P1 C29 C30 -103.5(5) . . . . ?
Pt1 P1 C29 C34 71.3(4) . . . . ?
Pt1 P1 C35 C36 -3.9(4) . . . . ?
Pt1 P1 C35 C40 -179.5(3) . . . . ?
Pt1 P1 C41 C42 41.2(4) . . . . ?
Pt1 P1 C41 C46 -136.5(4) . . . . ?
P1 C29 C30 C31 175.1(5) . . . . ?
P1 C29 C34 C33 -175.6(4) . . . . ?
P1 C35 C36 C37 -176.8(3) . . . . ?
P1 C35 C40 C39 178.1(4) . . . . ?
P1 C41 C42 C43 -178.9(4) . . . . ?
P1 C41 C46 C45 178.6(5) . . . . ?
N1 C10 C11 C12 102.2(5) . . . . ?
N1 C10 C11 C16 -81.2(5) . . . . ?
N3 C4 C5 C6 -176.8(6) . . . . ?
N3 C4 C9 N1 -0.2(5) . . . . ?
N3 C4 C9 C8 175.8(5) . . . . ?
N20 C21 C22 N18 -0.5(7) . . . . ?
N20 C23 C24 C1 2.3(8) . . . . ?
N20 C23 C24 C25 -175.4(5) . . . . ?
N20 C23 C24' C25' 175.5(6) . . . . ?
N20 C23 C24' C28' -4.1(9) . . . . ?
C1 C24 C25 C26 -177.6(7) . . . . ?
C2 N1 C9 C4 1.8(5) . . . . ?
C2 N1 C9 C8 -173.5(5) . . . . ?
C2 N1 C10 C11 -100.6(5) . . . . ?
C2 N3 C4 C5 175.7(6) . . . . ?
C2 N3 C4 C9 -1.4(6) . . . . ?
C4 N3 C2 Pt1 -172.7(4) . . . . ?
C4 N3 C2 N1 2.5(5) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C5 C4 C9 N1 -177.6(6) . . . . ?
C5 C4 C9 C8 -1.7(9) . . . . ?
C5 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C9 -2.4(9) . . . . ?
C7 C8 C9 N1 177.5(5) . . . . ?
C7 C8 C9 C4 2.9(8) . . . . ?
C9 N1 C2 Pt1 172.4(3) . . . . ?
C9 N1 C2 N3 -2.7(5) . . . . ?
C9 N1 C10 C11 86.5(5) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
C10 N1 C2 Pt1 -1.3(6) . . . . ?
C10 N1 C2 N3 -176.5(4) . . . . ?
C10 N1 C9 C4 175.6(4) . . . . ?
C10 N1 C9 C8 0.3(8) . . . . ?
C10 C11 C12 C13 175.9(4) . . . . ?
C10 C11 C12 C17 -5.1(6) . . . . ?
C10 C11 C16 C15 -178.1(4) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C11 C12 C17 N18 -94.6(5) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C12 C17 N18 84.4(4) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 1.7(7) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C16 C11 C12 C17 178.3(4) . . . . ?
C17 N18 C19 Pt1 20.3(6) . . . . ?
C17 N18 C19 N20 -170.4(4) . . . . ?
C17 N18 C22 C21 170.8(5) . . . . ?
C17 C12 C13 C14 -176.9(4) . . . . ?
C19 N18 C17 C12 92.5(5) . . . . ?
C19 N18 C22 C21 0.3(7) . . . . ?
C19 N20 C21 C22 0.5(7) . . . . ?
C19 N20 C23 C24 -87.7(7) . . . . ?
C19 N20 C23 C24' 96.1(7) . . . . ?
C21 N20 C19 Pt1 168.5(4) . . . . ?
C21 N20 C19 N18 -0.3(6) . . . . ?
C21 N20 C23 C24 90.3(7) . . . . ?
C21 N20 C23 C24' -85.9(7) . . . . ?
C22 N18 C17 C12 -76.7(5) . . . . ?
C22 N18 C19 Pt1 -169.3(4) . . . . ?
C22 N18 C19 N20 0.0(6) . . . . ?
C23 N20 C19 Pt1 -13.2(8) . . . . ?
C23 N20 C19 N18 177.9(5) . . . . ?
C23 N20 C21 C22 -177.8(5) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C23 C24' C25' C26 -0.3(12) . . . . ?
C24 C23 C24' C25' -0.5(9) . . . . ?
C24 C23 C24' C28' 179.9(6) . . . . ?
C24 C25 C26 C3 177.6(9) . . . . ?
C24 C25 C26 C25' -1.0(14) . . . . ?
C24' C23 C24 C1 178.3(6) . . . . ?
C24' C23 C24 C25 0.6(9) . . . . ?
C24' C25' C26 C3 -177.4(9) . . . . ?
C24' C25' C26 C25 1.1(14) . . . . ?
C28' C24' C25' C26 179.2(8) . . . . ?
C29 P1 C35 C36 122.3(4) . . . . ?
C29 P1 C35 C40 -53.3(4) . . . . ?
C29 P1 C41 C42 -83.3(4) . . . . ?
C29 P1 C41 C46 99.0(5) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C30 C29 C34 C33 -0.6(8) . . . . ?
C30 C31 C32 C33 1.0(11) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C32 C33 C34 C29 1.0(9) . . . . ?
C34 C29 C30 C31 0.3(9) . . . . ?
C35 P1 C29 C30 130.5(5) . . . . ?
C35 P1 C29 C34 -54.7(4) . . . . ?
C35 P1 C41 C42 167.3(4) . . . . ?
C35 P1 C41 C46 -10.4(5) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C35 C40 C39 2.5(7) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C38 C39 C40 C35 -2.1(7) . . . . ?
C40 C35 C36 C37 -1.1(7) . . . . ?
C41 P1 C29 C30 15.6(5) . . . . ?
C41 P1 C29 C34 -169.7(4) . . . . ?
C41 P1 C35 C36 -125.0(4) . . . . ?
C41 P1 C35 C40 59.4(4) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C41 C46 C45 1.0(8) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C43 C44 C45 C46 0.1(10) . . . . ?
C44 C45 C46 C41 -0.5(10) . . . . ?
C46 C41 C42 C43 -1.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.169 0.274 0.531 160.5 40.3 '1 C4H10O'
2 -0.169 0.726 0.469 160.5 35.5 '1 C4H10O'
3 0.331 0.774 0.969 160.5 36.6 '1 C4H10O'
4 0.669 0.226 0.031 160.5 39.1 '1 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2008114'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H39 Br Cl0 I N7 O3 Pd'
_chemical_formula_weight         822.86

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'
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'
Pd Pd -0.9988 1.0072 '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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8319(3)
_cell_length_b                   12.6068(3)
_cell_length_c                   25.4524(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.735(2)
_cell_angle_gamma                90
_cell_volume                     3126.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9044
_cell_measurement_theta_min      2.464
_cell_measurement_theta_max      27.174

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53986
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         27.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6961
_reflns_number_gt                6111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+24.0106P] 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         6961
_refine_ls_number_parameters     341
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

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
C2 C 0.3321(7) 0.4209(6) 0.4443(3) 0.0387(15) Uani 1 1 d . . . . .
C4 C 0.5161(6) 0.4982(6) 0.4061(3) 0.0374(14) Uani 1 1 d . . . . .
C5 C 0.6092(6) 0.4404(6) 0.4382(3) 0.0370(14) Uani 1 1 d . . . . .
C6 C 0.5746(7) 0.3658(6) 0.4758(3) 0.0396(15) Uani 1 1 d . . . . .
C8 C 0.7073(7) 0.5440(6) 0.3858(3) 0.0401(15) Uani 1 1 d . . . . .
C10 C 0.3801(8) 0.2835(7) 0.5105(3) 0.0504(19) Uani 1 1 d . . . . .
H10A H 0.307874 0.315630 0.528337 0.076 Uiso 1 1 calc R U . . .
H10B H 0.455743 0.260392 0.537117 0.076 Uiso 1 1 calc R U . . .
H10C H 0.342695 0.222180 0.489735 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2782(7) 0.5586(7) 0.3780(3) 0.0471(18) Uani 1 1 d . . . . .
H11A H 0.203688 0.515636 0.359436 0.071 Uiso 1 1 calc R U . . .
H11B H 0.324078 0.597510 0.352084 0.071 Uiso 1 1 calc R U . . .
H11C H 0.240496 0.608976 0.401567 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8704(6) 0.4325(6) 0.4501(3) 0.0390(15) Uani 1 1 d . . . . .
H12A H 0.870044 0.431679 0.489018 0.047 Uiso 1 1 calc R U . . .
H12B H 0.943291 0.481981 0.442364 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9031(7) 0.3218(6) 0.4317(3) 0.0388(15) Uani 1 1 d . . . . .
H13A H 0.987214 0.295466 0.453613 0.047 Uiso 1 1 calc R U . . .
H13B H 0.826849 0.273327 0.436915 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9243(6) 0.3208(5) 0.3741(3) 0.0355(14) Uani 1 1 d . . . . .
H14A H 0.846407 0.357465 0.352844 0.043 Uiso 1 1 calc R U . . .
H14B H 1.009171 0.360289 0.369873 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8661(6) 0.1777(5) 0.3077(3) 0.0327(13) Uani 1 1 d . . . . .
C18 C 1.0190(8) 0.1343(6) 0.3785(3) 0.0431(16) Uani 1 1 d . . . . .
H18 H 1.076881 0.139601 0.411394 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0027(8) 0.0485(6) 0.3464(3) 0.0444(16) Uani 1 1 d . . . . .
H19 H 1.047762 -0.017943 0.352146 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8621(8) 0.0085(5) 0.2583(3) 0.0450(17) Uani 1 1 d . . . . .
H20A H 0.763392 0.018108 0.247566 0.068 Uiso 1 1 calc R U . . .
H20B H 0.880662 -0.065774 0.268230 0.068 Uiso 1 1 calc R U . . .
H20C H 0.911871 0.027258 0.228776 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5859(7) 0.2355(5) 0.3015(3) 0.0380(15) Uani 1 1 d . . . . .
C22 C 0.5910(7) 0.1949(6) 0.3528(3) 0.0432(16) Uani 1 1 d . . . . .
H22 H 0.676569 0.171424 0.370866 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4766(9) 0.1878(8) 0.3777(3) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.483703 0.160324 0.412746 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3499(9) 0.2209(8) 0.3520(4) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.271046 0.217719 0.369793 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3389(8) 0.2582(7) 0.3008(4) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.252117 0.279227 0.282854 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4555(7) 0.2648(6) 0.2755(3) 0.0454(17) Uani 1 1 d . . . . .
C27 C 0.4502(8) 0.3007(7) 0.2186(4) 0.0510(19) Uani 1 1 d . . . . .
H27A H 0.432137 0.239095 0.194536 0.061 Uiso 1 1 calc R U . . .
H27B H 0.374580 0.352361 0.209928 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5898(10) 0.3583(7) 0.1538(3) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.582086 0.287251 0.138046 0.085 Uiso 1 1 calc R U . . .
H29B H 0.677815 0.389864 0.148266 0.085 Uiso 1 1 calc R U . . .
H29C H 0.514569 0.402862 0.137057 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5920(9) 0.4594(6) 0.2332(4) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.681473 0.489990 0.229005 0.080 Uiso 1 1 calc R U . . .
H30B H 0.581879 0.456474 0.270992 0.080 Uiso 1 1 calc R U . . .
H30C H 0.518912 0.503591 0.214541 0.080 Uiso 1 1 calc R U . . .
N1 N 0.4303(6) 0.3608(5) 0.4756(2) 0.0395(13) Uani 1 1 d . . . . .
N3 N 0.3768(5) 0.4896(5) 0.4092(2) 0.0390(13) Uani 1 1 d . . . . .
N7 N 0.7363(5) 0.4716(5) 0.4242(2) 0.0368(12) Uani 1 1 d . . . . .
N9 N 0.5745(5) 0.5628(5) 0.3730(2) 0.0380(12) Uani 1 1 d . . . . .
N15 N 0.9348(5) 0.2129(4) 0.3540(2) 0.0352(12) Uani 1 1 d . . . . .
N17 N 0.9074(6) 0.0767(4) 0.3036(2) 0.0364(12) Uani 1 1 d . . . . .
N28 N 0.5823(6) 0.3505(5) 0.2107(3) 0.0430(14) Uani 1 1 d . . . . .
O2 O 0.2102(5) 0.4121(5) 0.4488(2) 0.0469(12) Uani 1 1 d . . . . .
O6 O 0.6517(5) 0.3091(5) 0.5056(2) 0.0487(13) Uani 1 1 d . . . . .
Pd1 Pd 0.73564(5) 0.25783(4) 0.25764(2) 0.03091(14) Uani 1 1 d . . . . .
I1 I 0.85583(4) 0.62369(4) 0.34975(2) 0.04446(16) Uani 1 1 d . . . . .
Br2 Br 0.91913(7) 0.27808(5) 0.19786(3) 0.03998(18) Uani 1 1 d . . . . .
O53 O 0.1934(15) 0.0585(12) 0.5069(5) 0.151(5) Uiso 1 1 d D . . . .
C60 C 0.1540(19) 0.0957(17) 0.5607(8) 0.142(7) Uiso 1 1 d D . . . .
C54 C 0.313(3) -0.021(2) 0.5117(9) 0.204(11) Uiso 1 1 d D . . . .
C50 C 0.0321(10) 0.1361(8) 0.5412(4) 0.061(2) Uiso 1 1 d D . . . .
C64 C 0.2695(13) -0.0376(10) 0.4613(5) 0.080(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 The calculated formula features 10 hydrogen atoms less than the reported formula. 

 These are the 10 hydrogen atoms of the diethyl ether molecule which were not included
 in the calculations.     

 A strong peak (4.74 e/A) having no physial meaning was found in close proximity (0.87 A) the 
 heavy iodine atom.

 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
C2 O2 1.225(8) . ?
C2 N3 1.359(10) . ?
C2 N1 1.392(9) . ?
C4 N9 1.353(9) . ?
C4 C5 1.355(10) . ?
C4 N3 1.387(8) . ?
C5 N7 1.401(8) . ?
C5 C6 1.416(11) . ?
C6 O6 1.226(9) . ?
C6 N1 1.420(8) . ?
C8 N9 1.324(8) . ?
C8 N7 1.341(10) . ?
C8 I1 2.084(7) . ?
C10 N1 1.449(10) . ?
C11 N3 1.454(9) . ?
C12 N7 1.477(8) . ?
C12 C13 1.520(10) . ?
C13 C14 1.510(10) . ?
C14 N15 1.462(8) . ?
C16 N15 1.352(8) . ?
C16 N17 1.345(8) . ?
C16 Pd1 1.962(6) . ?
C18 C19 1.350(11) . ?
C18 N15 1.384(9) . ?
C19 N17 1.384(9) . ?
C20 N17 1.460(9) . ?
C21 C22 1.398(11) . ?
C21 C26 1.411(10) . ?
C21 Pd1 1.983(7) . ?
C22 C23 1.367(11) . ?
C23 C24 1.391(13) . ?
C24 C25 1.375(14) . ?
C25 C26 1.390(12) . ?
C26 C27 1.513(12) . ?
C27 N28 1.480(10) . ?
C29 N28 1.464(11) . ?
C30 N28 1.485(10) . ?
N28 Pd1 2.140(6) . ?
Pd1 Br2 2.5246(9) . ?
O53 C54 1.538(19) . ?
O53 C60 1.544(18) . ?
O53 C64 1.900(19) . ?
C60 C50 1.334(18) . ?
C54 C64 1.310(19) . ?

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
O2 C2 N3 121.8(7) . . ?
O2 C2 N1 120.6(7) . . ?
N3 C2 N1 117.6(6) . . ?
N9 C4 C5 113.0(6) . . ?
N9 C4 N3 125.9(6) . . ?
C5 C4 N3 121.1(7) . . ?
C4 C5 N7 104.4(6) . . ?
C4 C5 C6 124.1(6) . . ?
N7 C5 C6 131.4(6) . . ?
O6 C6 C5 128.3(6) . . ?
O6 C6 N1 120.6(7) . . ?
C5 C6 N1 111.0(6) . . ?
N9 C8 N7 114.1(6) . . ?
N9 C8 I1 122.1(6) . . ?
N7 C8 I1 123.8(5) . . ?
N7 C12 C13 112.4(5) . . ?
C14 C13 C12 111.7(6) . . ?
N15 C14 C13 111.9(6) . . ?
N15 C16 N17 104.9(5) . . ?
N15 C16 Pd1 127.1(5) . . ?
N17 C16 Pd1 128.0(5) . . ?
C19 C18 N15 106.7(6) . . ?
C18 C19 N17 106.4(6) . . ?
C22 C21 C26 116.7(7) . . ?
C22 C21 Pd1 129.9(5) . . ?
C26 C21 Pd1 113.4(6) . . ?
C23 C22 C21 122.0(7) . . ?
C22 C23 C24 120.2(9) . . ?
C25 C24 C23 120.0(8) . . ?
C24 C25 C26 119.6(8) . . ?
C25 C26 C21 121.5(8) . . ?
C25 C26 C27 122.5(7) . . ?
C21 C26 C27 116.0(7) . . ?
N28 C27 C26 109.8(6) . . ?
C2 N1 C6 126.4(6) . . ?
C2 N1 C10 116.8(6) . . ?
C6 N1 C10 116.8(6) . . ?
C2 N3 C4 119.7(6) . . ?
C2 N3 C11 119.2(6) . . ?
C4 N3 C11 120.9(6) . . ?
C8 N7 C5 105.4(5) . . ?
C8 N7 C12 130.0(6) . . ?
C5 N7 C12 124.5(6) . . ?
C8 N9 C4 103.0(6) . . ?
C16 N15 C18 110.8(6) . . ?
C16 N15 C14 124.0(5) . . ?
C18 N15 C14 125.1(6) . . ?
C16 N17 C19 111.2(6) . . ?
C16 N17 C20 123.8(5) . . ?
C19 N17 C20 125.0(6) . . ?
C29 N28 C27 108.9(6) . . ?
C29 N28 C30 108.1(6) . . ?
C27 N28 C30 110.6(6) . . ?
C29 N28 Pd1 117.5(5) . . ?
C27 N28 Pd1 105.0(4) . . ?
C30 N28 Pd1 106.6(4) . . ?
C16 Pd1 C21 91.8(3) . . ?
C16 Pd1 N28 173.4(3) . . ?
C21 Pd1 N28 82.6(3) . . ?
C16 Pd1 Br2 89.18(19) . . ?
C21 Pd1 Br2 176.49(19) . . ?
N28 Pd1 Br2 96.65(18) . . ?
C54 O53 C60 114.2(17) . . ?
C54 O53 C64 43.2(8) . . ?
C60 O53 C64 154.3(13) . . ?
C50 C60 O53 96.1(14) . . ?
C64 C54 O53 83.3(15) . . ?
C54 C64 O53 53.5(11) . . ?

_refine_diff_density_max         4.577
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_pd060319_0m
_database_code_depnum_ccdc_archive 'CCDC 2008113'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H50 Cl2 F6 I N6 O2 P3 Pd'
_chemical_formula_weight         1290.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   14.3613(8)
_cell_length_b                   20.3225(8)
_cell_length_c                   18.2235(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.367(5)
_cell_angle_gamma                90
_cell_volume                     5214.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.2815
_cell_measurement_theta_max      31.4825

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.211
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.1676
_exptl_absorpt_correction_T_max  0.2119
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97532
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         31.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16999
_reflns_number_gt                14188
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+4.0522P] 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         16999
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.65621(2) 0.29053(2) 0.82020(2) 0.01211(3) Uani 1 1 d . . . . .
I1 I 0.76332(2) 0.24406(2) 0.94482(2) 0.01910(4) Uani 1 1 d . . . . .
P1 P 0.60947(3) 0.37769(2) 0.88828(3) 0.01252(9) Uani 1 1 d . . . . .
P2 P 0.71378(3) 0.20801(2) 0.75121(3) 0.01358(9) Uani 1 1 d . . . . .
O1 O 0.52843(12) 0.43641(8) 0.43180(8) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.32033(10) 0.38555(7) 0.58404(8) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.42606(12) 0.41160(8) 0.50926(9) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.51677(15) 0.41574(9) 0.49264(11) 0.0179(4) Uani 1 1 d . . . . .
N3 N 0.59183(12) 0.39637(8) 0.54767(9) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.57481(13) 0.37110(9) 0.61378(10) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.48402(13) 0.36205(9) 0.62515(10) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.40252(14) 0.38576(9) 0.57504(11) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.49536(11) 0.33322(8) 0.69579(8) 0.0128(3) Uani 1 1 d . . . . .
C8 C 0.59059(13) 0.32826(9) 0.72285(10) 0.0128(3) Uani 1 1 d . . . . .
N9 N 0.64096(11) 0.35162(8) 0.67339(9) 0.0143(3) Uani 1 1 d . . . . .
C10 C 0.41686(13) 0.31409(9) 0.73095(10) 0.0145(3) Uani 1 1 d . . . . .
H10A H 0.3737 0.3521 0.7306 0.017 Uiso 1 1 calc R U . . .
H10B H 0.4421 0.3021 0.7838 0.017 Uiso 1 1 calc R U . . .
C11 C 0.36060(14) 0.25620(10) 0.69158(12) 0.0185(4) Uani 1 1 d . . . . .
H11A H 0.3957 0.2150 0.7070 0.022 Uiso 1 1 calc R U . . .
H11B H 0.3551 0.2611 0.6368 0.022 Uiso 1 1 calc R U . . .
C12 C 0.26105(15) 0.25101(10) 0.70924(13) 0.0221(4) Uani 1 1 d . . . . .
H12A H 0.2302 0.2102 0.6868 0.026 Uiso 1 1 calc R U . . .
H12B H 0.2660 0.2484 0.7641 0.026 Uiso 1 1 calc R U . . .
C13 C 0.34739(15) 0.43793(11) 0.45374(12) 0.0231(4) Uani 1 1 d . . . . .
H13A H 0.3723 0.4679 0.4201 0.035 Uiso 1 1 calc R U . . .
H13B H 0.3037 0.4619 0.4792 0.035 Uiso 1 1 calc R U . . .
H13C H 0.3134 0.4017 0.4247 0.035 Uiso 1 1 calc R U . . .
C14 C 0.68753(15) 0.39472(11) 0.53176(13) 0.0228(4) Uani 1 1 d . . . . .
H14A H 0.7322 0.4143 0.5737 0.034 Uiso 1 1 calc R U . . .
H14B H 0.6888 0.4198 0.4860 0.034 Uiso 1 1 calc R U . . .
H14C H 0.7058 0.3490 0.5249 0.034 Uiso 1 1 calc R U . . .
N15 N 0.20251(12) 0.30770(9) 0.68001(10) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.16508(15) 0.31739(12) 0.60829(13) 0.0257(5) Uani 1 1 d . . . . .
H16 H 0.1653 0.2865 0.5692 0.031 Uiso 1 1 calc R U . . .
N17 N 0.12734(13) 0.37700(11) 0.60007(11) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.14243(15) 0.40767(12) 0.66870(12) 0.0244(4) Uani 1 1 d . . . . .
H18 H 0.1236 0.4510 0.6788 0.029 Uiso 1 1 calc R U . . .
C19 C 0.18925(15) 0.36417(10) 0.71889(12) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.2093 0.3711 0.7712 0.025 Uiso 1 1 calc R U . . .
C20 C 0.08926(19) 0.40866(17) 0.52816(15) 0.0415(7) Uani 1 1 d . . . . .
H20A H 0.1315 0.4446 0.5198 0.062 Uiso 1 1 calc R U . . .
H20B H 0.0259 0.4263 0.5288 0.062 Uiso 1 1 calc R U . . .
H20C H 0.0849 0.3763 0.4878 0.062 Uiso 1 1 calc R U . . .
C21 C 0.51026(13) 0.42949(9) 0.84369(11) 0.0148(3) Uani 1 1 d . . . . .
C22 C 0.51623(15) 0.46267(9) 0.77727(11) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.5728 0.4598 0.7578 0.022 Uiso 1 1 calc R U . . .
C23 C 0.44054(17) 0.49965(10) 0.73982(12) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.4450 0.5215 0.6945 0.028 Uiso 1 1 calc R U . . .
C24 C 0.35795(16) 0.50484(10) 0.76857(13) 0.0249(4) Uani 1 1 d . . . . .
H24 H 0.3056 0.5297 0.7427 0.030 Uiso 1 1 calc R U . . .
C25 C 0.35237(15) 0.47364(10) 0.83509(13) 0.0225(4) Uani 1 1 d . . . . .
H25 H 0.2966 0.4781 0.8553 0.027 Uiso 1 1 calc R U . . .
C26 C 0.42734(14) 0.43593(10) 0.87256(11) 0.0177(4) Uani 1 1 d . . . . .
H26 H 0.4224 0.4144 0.9179 0.021 Uiso 1 1 calc R U . . .
C27 C 0.70271(14) 0.43859(10) 0.91671(11) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.79660(15) 0.42534(12) 0.91303(12) 0.0234(4) Uani 1 1 d . . . . .
H28 H 0.8133 0.3836 0.8960 0.028 Uiso 1 1 calc R U . . .
C29 C 0.86651(17) 0.47313(13) 0.93433(13) 0.0311(5) Uani 1 1 d . . . . .
H29 H 0.9306 0.4638 0.9317 0.037 Uiso 1 1 calc R U . . .
C30 C 0.84304(19) 0.53392(13) 0.95917(13) 0.0342(6) Uani 1 1 d . . . . .
H30 H 0.8910 0.5662 0.9738 0.041 Uiso 1 1 calc R U . . .
C31 C 0.75005(19) 0.54784(12) 0.96282(13) 0.0310(5) Uani 1 1 d . . . . .
H31 H 0.7342 0.5896 0.9802 0.037 Uiso 1 1 calc R U . . .
C32 C 0.67917(17) 0.50087(10) 0.94105(12) 0.0237(4) Uani 1 1 d . . . . .
H32 H 0.6150 0.5110 0.9427 0.028 Uiso 1 1 calc R U . . .
C33 C 0.57076(13) 0.35037(9) 0.97284(10) 0.0138(3) Uani 1 1 d . . . . .
C34 C 0.59284(14) 0.38400(10) 1.04062(11) 0.0188(4) Uani 1 1 d . . . . .
H34 H 0.6343 0.4208 1.0456 0.023 Uiso 1 1 calc R U . . .
C35 C 0.55384(16) 0.36345(11) 1.10123(12) 0.0227(4) Uani 1 1 d . . . . .
H35 H 0.5689 0.3864 1.1475 0.027 Uiso 1 1 calc R U . . .
C36 C 0.49320(15) 0.30976(11) 1.09423(12) 0.0223(4) Uani 1 1 d . . . . .
H36 H 0.4667 0.2961 1.1355 0.027 Uiso 1 1 calc R U . . .
C37 C 0.47124(15) 0.27597(11) 1.02678(12) 0.0216(4) Uani 1 1 d . . . . .
H37 H 0.4294 0.2393 1.0218 0.026 Uiso 1 1 calc R U . . .
C38 C 0.51074(14) 0.29591(10) 0.96644(11) 0.0177(4) Uani 1 1 d . . . . .
H38 H 0.4967 0.2722 0.9206 0.021 Uiso 1 1 calc R U . . .
C39 C 0.84128(14) 0.22151(10) 0.76364(11) 0.0168(4) Uani 1 1 d . . . . .
C40 C 0.90907(14) 0.17609(10) 0.79745(11) 0.0191(4) Uani 1 1 d . . . . .
H40 H 0.8896 0.1340 0.8113 0.023 Uiso 1 1 calc R U . . .
C41 C 1.00511(15) 0.19222(11) 0.81099(12) 0.0222(4) Uani 1 1 d . . . . .
H41 H 1.0512 0.1611 0.8338 0.027 Uiso 1 1 calc R U . . .
C42 C 1.03345(15) 0.25391(11) 0.79117(12) 0.0227(4) Uani 1 1 d . . . . .
H42 H 1.0990 0.2650 0.8006 0.027 Uiso 1 1 calc R U . . .
C43 C 0.96636(16) 0.29949(11) 0.75762(13) 0.0236(4) Uani 1 1 d . . . . .
H43 H 0.9862 0.3416 0.7439 0.028 Uiso 1 1 calc R U . . .
C44 C 0.87005(15) 0.28373(10) 0.74403(12) 0.0200(4) Uani 1 1 d . . . . .
H44 H 0.8242 0.3151 0.7215 0.024 Uiso 1 1 calc R U . . .
C45 C 0.69413(13) 0.12296(9) 0.77565(11) 0.0155(3) Uani 1 1 d . . . . .
C46 C 0.73648(15) 0.07128(10) 0.74341(11) 0.0197(4) Uani 1 1 d . . . . .
H46 H 0.7773 0.0806 0.7096 0.024 Uiso 1 1 calc R U . . .
C47 C 0.71896(16) 0.00669(11) 0.76069(13) 0.0248(4) Uani 1 1 d . . . . .
H47 H 0.7489 -0.0282 0.7395 0.030 Uiso 1 1 calc R U . . .
C48 C 0.65781(16) -0.00719(11) 0.80873(13) 0.0259(5) Uani 1 1 d . . . . .
H48 H 0.6462 -0.0516 0.8206 0.031 Uiso 1 1 calc R U . . .
C49 C 0.61362(16) 0.04356(11) 0.83940(12) 0.0232(4) Uani 1 1 d . . . . .
H49 H 0.5706 0.0339 0.8714 0.028 Uiso 1 1 calc R U . . .
C50 C 0.63207(14) 0.10876(10) 0.82336(11) 0.0185(4) Uani 1 1 d . . . . .
H50 H 0.6023 0.1435 0.8450 0.022 Uiso 1 1 calc R U . . .
C51 C 0.66852(14) 0.20627(9) 0.65029(11) 0.0155(3) Uani 1 1 d . . . . .
C52 C 0.72362(16) 0.21721(10) 0.59663(11) 0.0202(4) Uani 1 1 d . . . . .
H52 H 0.7902 0.2235 0.6116 0.024 Uiso 1 1 calc R U . . .
C53 C 0.68098(19) 0.21893(11) 0.52084(12) 0.0261(5) Uani 1 1 d . . . . .
H53 H 0.7188 0.2265 0.4844 0.031 Uiso 1 1 calc R U . . .
C54 C 0.58421(19) 0.20967(11) 0.49849(12) 0.0279(5) Uani 1 1 d . . . . .
H54 H 0.5556 0.2116 0.4469 0.033 Uiso 1 1 calc R U . . .
C55 C 0.52902(17) 0.19765(11) 0.55145(13) 0.0249(4) Uani 1 1 d . . . . .
H55 H 0.4626 0.1907 0.5362 0.030 Uiso 1 1 calc R U . . .
C56 C 0.57118(15) 0.19576(10) 0.62685(11) 0.0192(4) Uani 1 1 d . . . . .
H56 H 0.5332 0.1872 0.6630 0.023 Uiso 1 1 calc R U . . .
P3 P 0.84375(4) 0.37629(3) 0.37842(3) 0.02409(12) Uani 1 1 d . . . . .
F1 F 0.78127(19) 0.31253(12) 0.37746(11) 0.0809(8) Uani 1 1 d . . . . .
F2 F 0.75589(14) 0.42188(13) 0.38049(10) 0.0788(8) Uani 1 1 d . . . . .
F3 F 0.86635(10) 0.37349(8) 0.46787(8) 0.0347(3) Uani 1 1 d . . . . .
F4 F 0.93512(15) 0.33331(10) 0.37662(12) 0.0649(6) Uani 1 1 d . . . . .
F5 F 0.90741(16) 0.44086(9) 0.37989(11) 0.0594(5) Uani 1 1 d . . . . .
F6 F 0.82213(12) 0.37899(9) 0.28886(8) 0.0436(4) Uani 1 1 d . . . . .
C57 C 0.93827(17) 0.45050(12) 0.17416(14) 0.0298(5) Uani 1 1 d . . . . .
H57A H 1.0005 0.4374 0.1631 0.036 Uiso 1 1 calc R U . . .
H57B H 0.9371 0.4372 0.2262 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.92582(4) 0.53714(3) 0.16613(4) 0.03160(12) Uani 1 1 d . . . . .
Cl2 Cl 0.84721(4) 0.40956(3) 0.11260(3) 0.03022(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C8 1.9911(18) . ?
Pd1 P1 2.3358(5) . ?
Pd1 P2 2.3422(5) . ?
Pd1 I1 2.6529(2) . ?
P1 C27 1.822(2) . ?
P1 C33 1.8248(18) . ?
P1 C21 1.828(2) . ?
P2 C45 1.821(2) . ?
P2 C39 1.821(2) . ?
P2 C51 1.826(2) . ?
O1 C2 1.228(2) . ?
O2 C6 1.223(2) . ?
N1 C2 1.397(3) . ?
N1 C6 1.410(2) . ?
N1 C13 1.461(3) . ?
C2 N3 1.377(3) . ?
N3 C4 1.375(2) . ?
N3 C14 1.460(3) . ?
C4 N9 1.354(2) . ?
C4 C5 1.372(3) . ?
C5 N7 1.394(2) . ?
C5 C6 1.419(3) . ?
N7 C8 1.363(2) . ?
N7 C10 1.455(2) . ?
C8 N9 1.348(2) . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N15 1.463(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N15 C16 1.326(3) . ?
N15 C19 1.381(3) . ?
C16 N17 1.323(3) . ?
C16 H16 0.9500 . ?
N17 C18 1.376(3) . ?
N17 C20 1.466(3) . ?
C18 C19 1.352(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.400(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 C32 1.404(3) . ?
C28 C29 1.396(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 C38 1.394(3) . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C39 C44 1.398(3) . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.393(3) . ?
C45 C46 1.399(3) . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.392(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.397(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 F2 1.5719(17) . ?
P3 F1 1.5743(19) . ?
P3 F4 1.5819(17) . ?
P3 F5 1.5965(19) . ?
P3 F3 1.5992(15) . ?
P3 F6 1.6010(16) . ?
C57 Cl2 1.756(2) . ?
C57 Cl1 1.773(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 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
C8 Pd1 P1 92.64(5) . . ?
C8 Pd1 P2 87.29(5) . . ?
P1 Pd1 P2 175.455(18) . . ?
C8 Pd1 I1 173.00(5) . . ?
P1 Pd1 I1 89.665(13) . . ?
P2 Pd1 I1 89.893(14) . . ?
C27 P1 C33 107.20(9) . . ?
C27 P1 C21 101.54(9) . . ?
C33 P1 C21 102.13(8) . . ?
C27 P1 Pd1 113.21(7) . . ?
C33 P1 Pd1 112.65(6) . . ?
C21 P1 Pd1 118.75(6) . . ?
C45 P2 C39 108.25(9) . . ?
C45 P2 C51 100.74(9) . . ?
C39 P2 C51 106.13(9) . . ?
C45 P2 Pd1 117.41(6) . . ?
C39 P2 Pd1 106.14(6) . . ?
C51 P2 Pd1 117.47(6) . . ?
C2 N1 C6 126.66(17) . . ?
C2 N1 C13 117.04(17) . . ?
C6 N1 C13 116.29(17) . . ?
O1 C2 N3 121.94(19) . . ?
O1 C2 N1 121.02(19) . . ?
N3 C2 N1 117.03(17) . . ?
C4 N3 C2 119.74(16) . . ?
C4 N3 C14 120.15(17) . . ?
C2 N3 C14 119.63(16) . . ?
N9 C4 C5 112.15(16) . . ?
N9 C4 N3 126.48(17) . . ?
C5 C4 N3 121.37(17) . . ?
C4 C5 N7 104.73(16) . . ?
C4 C5 C6 123.01(17) . . ?
N7 C5 C6 131.92(17) . . ?
O2 C6 N1 120.99(18) . . ?
O2 C6 C5 127.41(18) . . ?
N1 C6 C5 111.60(16) . . ?
C8 N7 C5 106.94(15) . . ?
C8 N7 C10 129.06(16) . . ?
C5 N7 C10 124.00(15) . . ?
N9 C8 N7 111.37(16) . . ?
N9 C8 Pd1 120.61(13) . . ?
N7 C8 Pd1 128.01(13) . . ?
C8 N9 C4 104.79(15) . . ?
N7 C10 C11 112.57(15) . . ?
N7 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N7 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 112.64(16) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N15 C12 C11 111.27(17) . . ?
N15 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N15 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 N15 C19 108.18(19) . . ?
C16 N15 C12 124.60(19) . . ?
C19 N15 C12 126.49(18) . . ?
N17 C16 N15 109.0(2) . . ?
N17 C16 H16 125.5 . . ?
N15 C16 H16 125.5 . . ?
C16 N17 C18 108.92(19) . . ?
C16 N17 C20 125.1(2) . . ?
C18 N17 C20 125.3(2) . . ?
C19 C18 N17 106.7(2) . . ?
C19 C18 H18 126.7 . . ?
N17 C18 H18 126.7 . . ?
C18 C19 N15 107.25(19) . . ?
C18 C19 H19 126.4 . . ?
N15 C19 H19 126.4 . . ?
N17 C20 H20A 109.5 . . ?
N17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.72(18) . . ?
C26 C21 P1 122.21(15) . . ?
C22 C21 P1 119.05(15) . . ?
C23 C22 C21 120.68(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.14(19) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 119.10(19) . . ?
C28 C27 P1 121.36(16) . . ?
C32 C27 P1 119.53(16) . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 119.54(17) . . ?
C34 C33 P1 123.08(15) . . ?
C38 C33 P1 117.22(14) . . ?
C33 C34 C35 119.86(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.33(19) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.97(19) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.87(19) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 120.41(18) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 119.74(18) . . ?
C40 C39 P2 123.56(15) . . ?
C44 C39 P2 116.42(15) . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 119.7(2) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C50 C45 C46 119.42(18) . . ?
C50 C45 P2 119.90(15) . . ?
C46 C45 P2 120.57(15) . . ?
C47 C46 C45 120.17(19) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.2(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 119.97(19) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C56 118.91(19) . . ?
C52 C51 P2 124.45(16) . . ?
C56 C51 P2 116.59(14) . . ?
C51 C52 C53 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.7(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.9(2) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
F2 P3 F1 91.54(16) . . ?
F2 P3 F4 177.39(14) . . ?
F1 P3 F4 91.07(14) . . ?
F2 P3 F5 88.56(14) . . ?
F1 P3 F5 179.67(14) . . ?
F4 P3 F5 88.83(12) . . ?
F2 P3 F3 89.95(9) . . ?
F1 P3 F3 89.01(9) . . ?
F4 P3 F3 89.94(10) . . ?
F5 P3 F3 90.67(10) . . ?
F2 P3 F6 90.51(9) . . ?
F1 P3 F6 91.21(10) . . ?
F4 P3 F6 89.59(10) . . ?
F5 P3 F6 89.10(10) . . ?
F3 P3 F6 179.49(9) . . ?
Cl2 C57 Cl1 111.57(13) . . ?
Cl2 C57 H57A 109.3 . . ?
Cl1 C57 H57A 109.3 . . ?
Cl2 C57 H57B 109.3 . . ?
Cl1 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_dan9708
_database_code_depnum_ccdc_archive 'CCDC 2008112'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H63 I2 Ir N6 O2 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         1574.55

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   24.6695(6)
_cell_length_b                   13.7796(3)
_cell_length_c                   24.9858(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.6220(10)
_cell_angle_gamma                90
_cell_volume                     7949.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      3.7232
_cell_measurement_theta_max      66.5908
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080

_exptl_absorpt_coefficient_mu    11.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.49

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            127354
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_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.

Three badly disordered THF molecules and one half diethylether
molecule were found in the asymmetrical unit and could not be 
satisfactorily refined. The program SQUEEZE (Spek, A.L. (2015). Acta 
Cryst. C71, 9-18) was therefore used to remove mathematically the 
effect of the solvent. 
The quoted formula and derived parameters are not included the squeezed
solvent molecules.
;

_reflns_number_total             14061
_reflns_number_gt                9470
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1334
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.980
_refine_ls_number_reflns         14061
_refine_ls_number_parameters     720
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.515
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.22066(2) 0.91393(4) 0.83448(2) 0.03884(13) Uani d . . . 1 . .
I I2 0.50818(3) 0.40629(4) 0.70811(3) 0.04443(15) Uani d . . . 1 . .
Ir Ir1 0.27898(2) 0.75482(2) 0.88919(2) 0.03168(10) Uani d . . . 1 . .
Pd Pd1 0.52617(2) 0.58780(4) 0.74811(2) 0.03048(14) Uani d . . . 1 . .
N N1 0.5719(3) 1.0379(5) 0.8178(4) 0.058(2) Uani d . . . 1 . .
O O1 0.6680(3) 1.0638(4) 0.8693(3) 0.0610(19) Uani d . . . 1 . .
P P1 0.52402(9) 0.64599(14) 0.65946(9) 0.0347(4) Uani d . . . 1 . .
C C2 0.6296(4) 1.0070(6) 0.8460(4) 0.047(2) Uani d . . . 1 . .
O O2 0.4755(3) 1.0153(4) 0.7671(3) 0.0593(19) Uani d . . . 1 . .
P P2 0.54695(9) 0.53529(14) 0.84193(9) 0.0330(4) Uani d . . . 1 . .
N N3 0.6391(3) 0.9087(5) 0.8437(3) 0.0381(16) Uani d . . . 1 . .
C C4 0.5945(3) 0.8478(5) 0.8172(3) 0.0324(17) Uani d . . . 1 . .
C C5 0.5387(3) 0.8788(5) 0.7946(3) 0.0255(15) Uani d . . . 1 . .
C C6 0.5237(4) 0.9789(6) 0.7915(4) 0.048(2) Uani d . . . 1 . .
N N7 0.5061(3) 0.7969(4) 0.7701(3) 0.0304(14) Uani d . . . 1 . .
C C8 0.5445(3) 0.7219(5) 0.7773(3) 0.0271(16) Uani d . . . 1 . .
N N9 0.5999(3) 0.7512(4) 0.8070(3) 0.0330(14) Uani d . . . 1 . .
C C10 0.4430(3) 0.7924(6) 0.7395(3) 0.0336(17) Uani d . . . 1 . .
H H10A 0.4345 0.7377 0.7121 0.04 Uiso calc U . R 1 . .
H H10B 0.4305 0.8528 0.7172 0.04 Uiso calc U . R 1 . .
C C11 0.4083(3) 0.7798(5) 0.7774(3) 0.0286(16) Uani d . . . 1 . .
C C12 0.3768(3) 0.6957(5) 0.7765(3) 0.0308(16) Uani d . . . 1 . .
H H12 0.3812 0.6424 0.7543 0.037 Uiso calc U . R 1 . .
C C13 0.3389(3) 0.6860(5) 0.8069(3) 0.0273(16) Uani d . . . 1 . .
C C14 0.3307(3) 0.7639(5) 0.8404(3) 0.0310(16) Uani d . . . 1 . .
C C15 0.3631(3) 0.8486(6) 0.8420(3) 0.0346(18) Uani d . . . 1 . .
H H15 0.3594 0.9018 0.8646 0.042 Uiso calc U . R 1 . .
C C16 0.4006(3) 0.8567(5) 0.8114(3) 0.0308(17) Uani d . . . 1 . .
H H16 0.4215 0.9154 0.8134 0.037 Uiso calc U . R 1 . .
C C17 0.3077(3) 0.5916(5) 0.8045(4) 0.0340(17) Uani d . . . 1 . .
H H17A 0.3111 0.5516 0.7729 0.041 Uiso calc U . R 1 . .
H H17B 0.3264 0.5557 0.8406 0.041 Uiso calc U . R 1 . .
N N18 0.2459(3) 0.6064(4) 0.7956(3) 0.0367(15) Uani d . . . 1 . .
C C19 0.2278(4) 0.6686(6) 0.8263(4) 0.042(2) Uani d . . . 1 . .
N N20 0.1695(3) 0.6562(5) 0.8082(3) 0.0427(17) Uani d . . . 1 . .
C C21 0.1520(4) 0.5875(7) 0.7650(4) 0.051(2) Uani d . . . 1 . .
H H21 0.1135 0.5666 0.7448 0.062 Uiso calc U . R 1 . .
C C22 0.2009(3) 0.5560(6) 0.7572(4) 0.0383(19) Uani d . . . 1 . .
H H22 0.2034 0.5085 0.7306 0.046 Uiso calc U . R 1 . .
C C23 0.1275(4) 0.7047(7) 0.8280(4) 0.048(2) Uani d . . . 1 . .
H H23A 0.1479 0.7381 0.8641 0.072 Uiso calc U . R 1 . .
H H23B 0.1009 0.6565 0.8339 0.072 Uiso calc U . R 1 . .
H H23C 0.1055 0.752 0.7993 0.072 Uiso calc U . R 1 . .
C C24 0.5620(5) 1.1438(8) 0.8192(7) 0.087(4) Uani d U . . 1 . .
H H24A 0.5842 1.1778 0.7993 0.131 Uiso calc U . R 1 . .
H H24B 0.5745 1.1659 0.859 0.131 Uiso calc U . R 1 . .
H H24C 0.5207 1.1577 0.8002 0.131 Uiso calc U . R 1 . .
C C25 0.6980(4) 0.8725(7) 0.8724(4) 0.051(2) Uani d . . . 1 . .
H H25A 0.6967 0.8028 0.8797 0.077 Uiso calc U . R 1 . .
H H25B 0.7158 0.9067 0.9088 0.077 Uiso calc U . R 1 . .
H H25C 0.721 0.8837 0.848 0.077 Uiso calc U . R 1 . .
C C31 0.3216(4) 0.6596(6) 0.9605(4) 0.040(2) Uani d . . . 1 . .
C C32 0.3557(3) 0.7482(6) 0.9712(3) 0.0393(18) Uani d . . . 1 . .
C C33 0.3186(4) 0.8258(6) 0.9761(4) 0.043(2) Uani d . . . 1 . .
C C34 0.2631(4) 0.7828(6) 0.9727(4) 0.044(2) Uani d . . . 1 . .
C C35 0.2650(4) 0.6804(7) 0.9640(4) 0.049(2) Uani d . . . 1 . .
C C36 0.3448(5) 0.5598(7) 0.9595(4) 0.055(2) Uani d . . . 1 . .
H H36A 0.3586 0.5329 0.9983 0.082 Uiso calc U . R 1 . .
H H36B 0.3769 0.5626 0.9451 0.082 Uiso calc U . R 1 . .
H H36C 0.314 0.5183 0.9344 0.082 Uiso calc U . R 1 . .
C C37 0.4165(3) 0.7569(6) 0.9766(4) 0.0428(19) Uani d . . . 1 . .
H H37A 0.4237 0.8225 0.9655 0.064 Uiso calc U . R 1 . .
H H37B 0.4252 0.7094 0.9515 0.064 Uiso calc U . R 1 . .
H H37C 0.4413 0.7448 1.0163 0.064 Uiso calc U . R 1 . .
C C38 0.3329(4) 0.9296(7) 0.9863(4) 0.052(2) Uani d . . . 1 . .
H H38A 0.34 0.945 1.0265 0.079 Uiso calc U . R 1 . .
H H38B 0.3004 0.9687 0.9618 0.079 Uiso calc U . R 1 . .
H H38C 0.3676 0.9442 0.9773 0.079 Uiso calc U . R 1 . .
C C39 0.2144(5) 0.8377(8) 0.9810(5) 0.070(3) Uani d . . . 1 . .
H H39A 0.183 0.7927 0.979 0.105 Uiso calc U . R 1 . .
H H39B 0.2001 0.8868 0.9509 0.105 Uiso calc U . R 1 . .
H H39C 0.2282 0.8696 1.0184 0.105 Uiso calc U . R 1 . .
C C40 0.2206(4) 0.6058(8) 0.9628(5) 0.065(3) Uani d . . . 1 . .
H H40A 0.2369 0.5604 0.9946 0.098 Uiso calc U . R 1 . .
H H40B 0.2092 0.5703 0.9265 0.098 Uiso calc U . R 1 . .
H H40C 0.1866 0.6378 0.9664 0.098 Uiso calc U . R 1 . .
C C41 0.5193(4) 0.7780(6) 0.6498(4) 0.045(2) Uani d . . . 1 . .
C C42 0.5703(5) 0.8335(6) 0.6770(4) 0.050(2) Uani d . . . 1 . .
H H42 0.6062 0.8022 0.6963 0.06 Uiso calc U . R 1 . .
C C43 0.5666(6) 0.9362(7) 0.6747(5) 0.074(4) Uani d . . . 1 . .
H H43 0.5997 0.9748 0.6937 0.088 Uiso calc U . R 1 . .
C C44 0.5141(7) 0.9798(8) 0.6444(5) 0.074(4) Uani d . . . 1 . .
H H44 0.5118 1.0486 0.6418 0.089 Uiso calc U . R 1 . .
C C45 0.4654(6) 0.9253(8) 0.6181(5) 0.073(3) Uani d . . . 1 . .
H H45 0.43 0.957 0.5977 0.087 Uiso calc U . R 1 . .
C C46 0.4671(4) 0.8254(7) 0.6209(4) 0.050(2) Uani d . . . 1 . .
H H46 0.4328 0.7888 0.6031 0.06 Uiso calc U . R 1 . .
C C51 0.5906(4) 0.6175(6) 0.6464(4) 0.040(2) Uani d . . . 1 . .
C C52 0.6064(4) 0.6712(6) 0.6069(4) 0.045(2) Uani d . . . 1 . .
H H52 0.5814 0.7211 0.5858 0.053 Uiso calc U . R 1 . .
C C53 0.6568(4) 0.6539(7) 0.5979(4) 0.045(2) Uani d . . . 1 . .
H H53 0.6666 0.6912 0.5707 0.054 Uiso calc U . R 1 . .
C C54 0.6938(4) 0.5816(7) 0.6286(4) 0.046(2) Uani d . . . 1 . .
H H54 0.7292 0.5692 0.6227 0.055 Uiso calc U . R 1 . .
C C55 0.6786(4) 0.5275(7) 0.6680(4) 0.047(2) Uani d . . . 1 . .
H H55 0.7041 0.4783 0.6895 0.056 Uiso calc U . R 1 . .
C C56 0.6265(4) 0.5443(6) 0.6767(4) 0.042(2) Uani d . . . 1 . .
H H56 0.6159 0.506 0.703 0.05 Uiso calc U . R 1 . .
C C61 0.4629(4) 0.6024(6) 0.5979(4) 0.041(2) Uani d . . . 1 . .
C C62 0.4681(4) 0.5874(6) 0.5449(4) 0.045(2) Uani d . . . 1 . .
H H62 0.5044 0.5966 0.5403 0.054 Uiso calc U . R 1 . .
C C63 0.4192(4) 0.5584(7) 0.4980(4) 0.048(2) Uani d . . . 1 . .
H H63 0.4223 0.5471 0.4617 0.057 Uiso calc U . R 1 . .
C C64 0.3674(4) 0.5470(7) 0.5054(4) 0.057(3) Uani d . . . 1 . .
H H64 0.3341 0.5285 0.4739 0.068 Uiso calc U . R 1 . .
C C65 0.3630(4) 0.5621(8) 0.5587(5) 0.060(3) Uani d . . . 1 . .
H H65 0.3266 0.5545 0.5632 0.072 Uiso calc U . R 1 . .
C C66 0.4111(4) 0.5882(7) 0.6052(4) 0.051(2) Uani d . . . 1 . .
H H66 0.4082 0.5962 0.6418 0.061 Uiso calc U . R 1 . .
C C71 0.6109(4) 0.4592(6) 0.8564(4) 0.0383(19) Uani d . . . 1 . .
C C72 0.6547(4) 0.4950(7) 0.8387(5) 0.057(3) Uani d . . . 1 . .
H H72 0.6509 0.5572 0.8214 0.068 Uiso calc U . R 1 . .
C C73 0.7038(5) 0.4399(7) 0.8463(5) 0.062(3) Uani d . . . 1 . .
H H73 0.733 0.4639 0.8332 0.075 Uiso calc U . R 1 . .
C C74 0.7105(4) 0.3513(8) 0.8723(5) 0.063(3) Uani d . . . 1 . .
H H74 0.7447 0.3147 0.8779 0.076 Uiso calc U . R 1 . .
C C75 0.6675(4) 0.3145(6) 0.8905(4) 0.049(2) Uani d . . . 1 . .
H H75 0.6721 0.2525 0.9083 0.059 Uiso calc U . R 1 . .
C C76 0.6170(4) 0.3690(6) 0.8828(3) 0.0361(18) Uani d . . . 1 . .
H H76 0.5875 0.3444 0.8954 0.043 Uiso calc U . R 1 . .
C C81 0.4930(3) 0.4688(5) 0.8613(3) 0.0321(17) Uani d . . . 1 . .
C C82 0.5018(4) 0.4504(5) 0.9191(4) 0.0360(18) Uani d . . . 1 . .
H H82 0.5361 0.4731 0.9479 0.043 Uiso calc U . R 1 . .
C C83 0.4616(4) 0.4000(6) 0.9344(4) 0.0398(19) Uani d . . . 1 . .
H H83 0.4677 0.3896 0.9737 0.048 Uiso calc U . R 1 . .
C C84 0.4120(4) 0.3642(6) 0.8928(4) 0.043(2) Uani d . . . 1 . .
H H84 0.3849 0.3275 0.9037 0.051 Uiso calc U . R 1 . .
C C85 0.4018(4) 0.3819(6) 0.8355(4) 0.044(2) Uani d . . . 1 . .
H H85 0.3673 0.3589 0.8071 0.053 Uiso calc U . R 1 . .
C C86 0.4425(3) 0.4340(5) 0.8195(4) 0.0366(18) Uani d . . . 1 . .
H H86 0.4359 0.4456 0.7802 0.044 Uiso calc U . R 1 . .
C C91 0.5692(4) 0.6288(5) 0.8967(3) 0.0344(18) Uani d . . . 1 . .
C C92 0.5274(4) 0.6970(6) 0.8989(4) 0.0399(19) Uani d . . . 1 . .
H H92 0.4883 0.6908 0.874 0.048 Uiso calc U . R 1 . .
C C93 0.5436(4) 0.7727(6) 0.9375(4) 0.046(2) Uani d . . . 1 . .
H H93 0.5153 0.8179 0.9396 0.056 Uiso calc U . R 1 . .
C C94 0.6001(4) 0.7834(7) 0.9730(4) 0.050(2) Uani d . . . 1 . .
H H94 0.611 0.8377 0.998 0.06 Uiso calc U . R 1 . .
C C95 0.6410(4) 0.7164(6) 0.9727(4) 0.047(2) Uani d . . . 1 . .
H H95 0.6798 0.723 0.9983 0.056 Uiso calc U . R 1 . .
C C96 0.6257(4) 0.6386(6) 0.9347(4) 0.042(2) Uani d . . . 1 . .
H H96 0.6541 0.592 0.9348 0.05 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ir1 . 2.7130(6) ?
I2 Pd1 . 2.6719(7) ?
Ir1 C19 . 2.020(10) ?
Ir1 C14 . 2.056(8) ?
Ir1 C31 . 2.164(8) ?
Ir1 C32 . 2.249(7) ?
Ir1 C35 . 2.263(8) ?
Ir1 C33 . 2.265(9) ?
Ir1 C34 . 2.287(7) ?
Pd1 C8 . 1.980(7) ?
Pd1 P2 . 2.331(2) ?
Pd1 P1 . 2.339(2) ?
N1 C6 . 1.399(11) ?
N1 C2 . 1.412(12) ?
N1 C24 . 1.482(13) ?
O1 C2 . 1.211(10) ?
P1 C51 . 1.826(8) ?
P1 C41 . 1.833(8) ?
P1 C61 . 1.835(9) ?
C2 N3 . 1.379(10) ?
O2 C6 . 1.237(11) ?
P2 C81 . 1.816(7) ?
P2 C91 . 1.817(8) ?
P2 C71 . 1.821(8) ?
N3 C4 . 1.356(10) ?
N3 C25 . 1.464(11) ?
C4 C5 . 1.360(10) ?
C4 N9 . 1.370(10) ?
C5 N7 . 1.395(9) ?
C5 C6 . 1.422(11) ?
N7 C8 . 1.370(9) ?
N7 C10 . 1.473(10) ?
C8 N9 . 1.367(10) ?
C10 C11 . 1.494(10) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.391(10) ?
C11 C16 . 1.411(10) ?
C12 C13 . 1.404(10) ?
C12 H12 . 0.95 ?
C13 C14 . 1.419(10) ?
C13 C17 . 1.501(10) ?
C14 C15 . 1.406(11) ?
C15 C16 . 1.399(11) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 N18 . 1.477(9) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
N18 C19 . 1.328(11) ?
N18 C22 . 1.373(10) ?
C19 N20 . 1.359(10) ?
N20 C21 . 1.384(11) ?
N20 C23 . 1.458(10) ?
C21 C22 . 1.359(12) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C32 . 1.452(12) ?
C31 C35 . 1.458(13) ?
C31 C36 . 1.493(12) ?
C32 C33 . 1.440(12) ?
C32 C37 . 1.464(11) ?
C33 C34 . 1.469(13) ?
C33 C38 . 1.473(12) ?
C34 C35 . 1.431(13) ?
C34 C39 . 1.494(12) ?
C35 C40 . 1.494(13) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C46 . 1.398(13) ?
C41 C42 . 1.423(13) ?
C42 C43 . 1.419(14) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(18) ?
C43 H43 . 0.95 ?
C44 C45 . 1.372(17) ?
C44 H44 . 0.95 ?
C45 C46 . 1.378(13) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C51 C56 . 1.379(12) ?
C51 C52 . 1.395(12) ?
C52 C53 . 1.360(12) ?
C52 H52 . 0.95 ?
C53 C54 . 1.386(13) ?
C53 H53 . 0.95 ?
C54 C55 . 1.388(12) ?
C54 H54 . 0.95 ?
C55 C56 . 1.397(12) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C61 C66 . 1.366(12) ?
C61 C62 . 1.390(12) ?
C62 C63 . 1.412(12) ?
C62 H62 . 0.95 ?
C63 C64 . 1.363(13) ?
C63 H63 . 0.95 ?
C64 C65 . 1.389(14) ?
C64 H64 . 0.95 ?
C65 C66 . 1.385(14) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C71 C76 . 1.391(11) ?
C71 C72 . 1.394(12) ?
C72 C73 . 1.385(13) ?
C72 H72 . 0.95 ?
C73 C74 . 1.365(14) ?
C73 H73 . 0.95 ?
C74 C75 . 1.391(14) ?
C74 H74 . 0.95 ?
C75 C76 . 1.407(12) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C86 . 1.398(11) ?
C81 C82 . 1.405(11) ?
C82 C83 . 1.373(11) ?
C82 H82 . 0.95 ?
C83 C84 . 1.388(12) ?
C83 H83 . 0.95 ?
C84 C85 . 1.386(12) ?
C84 H84 . 0.95 ?
C85 C86 . 1.403(11) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?
C91 C96 . 1.390(12) ?
C91 C92 . 1.412(11) ?
C92 C93 . 1.381(12) ?
C92 H92 . 0.95 ?
C93 C94 . 1.372(13) ?
C93 H93 . 0.95 ?
C94 C95 . 1.371(13) ?
C94 H94 . 0.95 ?
C95 C96 . 1.392(12) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 Ir1 C14 . . 85.6(3) ?
C19 Ir1 C31 . . 105.8(3) ?
C14 Ir1 C31 . . 107.6(3) ?
C19 Ir1 C32 . . 141.2(3) ?
C14 Ir1 C32 . . 92.5(3) ?
C31 Ir1 C32 . . 38.4(3) ?
C19 Ir1 C35 . . 98.1(3) ?
C14 Ir1 C35 . . 145.5(3) ?
C31 Ir1 C35 . . 38.4(3) ?
C32 Ir1 C35 . . 63.4(3) ?
C19 Ir1 C33 . . 160.1(3) ?
C14 Ir1 C33 . . 113.1(3) ?
C31 Ir1 C33 . . 63.4(3) ?
C32 Ir1 C33 . . 37.2(3) ?
C35 Ir1 C33 . . 62.9(3) ?
C19 Ir1 C34 . . 123.2(3) ?
C14 Ir1 C34 . . 150.7(3) ?
C31 Ir1 C34 . . 62.7(3) ?
C32 Ir1 C34 . . 62.3(3) ?
C35 Ir1 C34 . . 36.7(3) ?
C33 Ir1 C34 . . 37.6(3) ?
C19 Ir1 I1 . . 90.5(2) ?
C14 Ir1 I1 . . 88.95(19) ?
C31 Ir1 I1 . . 157.3(2) ?
C32 Ir1 I1 . . 128.2(2) ?
C35 Ir1 I1 . . 125.1(2) ?
C33 Ir1 I1 . . 96.1(2) ?
C34 Ir1 I1 . . 95.3(2) ?
C8 Pd1 P2 . . 88.8(2) ?
C8 Pd1 P1 . . 87.4(2) ?
P2 Pd1 P1 . . 169.22(8) ?
C8 Pd1 I2 . . 176.30(19) ?
P2 Pd1 I2 . . 91.97(5) ?
P1 Pd1 I2 . . 91.22(5) ?
C6 N1 C2 . . 126.7(7) ?
C6 N1 C24 . . 117.6(8) ?
C2 N1 C24 . . 115.6(8) ?
C51 P1 C41 . . 102.1(4) ?
C51 P1 C61 . . 107.8(4) ?
C41 P1 C61 . . 102.7(4) ?
C51 P1 Pd1 . . 112.0(3) ?
C41 P1 Pd1 . . 116.3(3) ?
C61 P1 Pd1 . . 114.8(3) ?
O1 C2 N3 . . 122.6(8) ?
O1 C2 N1 . . 121.7(8) ?
N3 C2 N1 . . 115.6(7) ?
C81 P2 C91 . . 102.3(4) ?
C81 P2 C71 . . 108.8(4) ?
C91 P2 C71 . . 104.3(4) ?
C81 P2 Pd1 . . 120.1(3) ?
C91 P2 Pd1 . . 116.0(3) ?
C71 P2 Pd1 . . 104.3(3) ?
C4 N3 C2 . . 120.5(7) ?
C4 N3 C25 . . 121.5(7) ?
C2 N3 C25 . . 117.9(7) ?
N3 C4 C5 . . 122.5(7) ?
N3 C4 N9 . . 125.2(7) ?
C5 C4 N9 . . 112.3(7) ?
C4 C5 N7 . . 105.7(6) ?
C4 C5 C6 . . 122.2(7) ?
N7 C5 C6 . . 131.4(7) ?
O2 C6 N1 . . 120.4(8) ?
O2 C6 C5 . . 127.4(8) ?
N1 C6 C5 . . 112.2(7) ?
C8 N7 C5 . . 106.7(6) ?
C8 N7 C10 . . 126.2(6) ?
C5 N7 C10 . . 127.0(6) ?
N9 C8 N7 . . 111.2(6) ?
N9 C8 Pd1 . . 122.1(5) ?
N7 C8 Pd1 . . 126.7(5) ?
C8 N9 C4 . . 104.1(6) ?
N7 C10 C11 . . 114.4(6) ?
N7 C10 H10A . . 108.7 ?
C11 C10 H10A . . 108.7 ?
N7 C10 H10B . . 108.7 ?
C11 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
C12 C11 C16 . . 116.4(7) ?
C12 C11 C10 . . 121.8(7) ?
C16 C11 C10 . . 121.4(7) ?
C11 C12 C13 . . 123.0(7) ?
C11 C12 H12 . . 118.5 ?
C13 C12 H12 . . 118.5 ?
C12 C13 C14 . . 120.5(7) ?
C12 C13 C17 . . 119.3(6) ?
C14 C13 C17 . . 120.2(6) ?
C15 C14 C13 . . 116.6(7) ?
C15 C14 Ir1 . . 119.9(5) ?
C13 C14 Ir1 . . 123.4(5) ?
C16 C15 C14 . . 122.0(7) ?
C16 C15 H15 . . 119.0 ?
C14 C15 H15 . . 119.0 ?
C15 C16 C11 . . 121.6(7) ?
C15 C16 H16 . . 119.2 ?
C11 C16 H16 . . 119.2 ?
N18 C17 C13 . . 111.9(6) ?
N18 C17 H17A . . 109.2 ?
C13 C17 H17A . . 109.2 ?
N18 C17 H17B . . 109.2 ?
C13 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
C19 N18 C22 . . 112.1(7) ?
C19 N18 C17 . . 122.8(7) ?
C22 N18 C17 . . 125.0(6) ?
N18 C19 N20 . . 105.0(8) ?
N18 C19 Ir1 . . 125.7(6) ?
N20 C19 Ir1 . . 129.2(6) ?
C19 N20 C21 . . 110.4(7) ?
C19 N20 C23 . . 128.7(8) ?
C21 N20 C23 . . 121.0(7) ?
C22 C21 N20 . . 106.4(7) ?
C22 C21 H21 . . 126.8 ?
N20 C21 H21 . . 126.8 ?
C21 C22 N18 . . 106.2(7) ?
C21 C22 H22 . . 126.9 ?
N18 C22 H22 . . 126.9 ?
N20 C23 H23A . . 109.5 ?
N20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N1 C24 H24A . . 109.5 ?
N1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C25 H25A . . 109.5 ?
N3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
N3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C32 C31 C35 . . 109.1(7) ?
C32 C31 C36 . . 125.3(8) ?
C35 C31 C36 . . 124.2(8) ?
C32 C31 Ir1 . . 74.0(4) ?
C35 C31 Ir1 . . 74.5(5) ?
C36 C31 Ir1 . . 128.6(6) ?
C33 C32 C31 . . 107.3(7) ?
C33 C32 C37 . . 126.3(8) ?
C31 C32 C37 . . 126.4(8) ?
C33 C32 Ir1 . . 72.0(5) ?
C31 C32 Ir1 . . 67.6(4) ?
C37 C32 Ir1 . . 125.9(6) ?
C32 C33 C34 . . 107.6(7) ?
C32 C33 C38 . . 128.1(8) ?
C34 C33 C38 . . 124.2(8) ?
C32 C33 Ir1 . . 70.8(4) ?
C34 C33 Ir1 . . 72.0(5) ?
C38 C33 Ir1 . . 125.5(6) ?
C35 C34 C33 . . 109.1(7) ?
C35 C34 C39 . . 126.3(9) ?
C33 C34 C39 . . 124.6(9) ?
C35 C34 Ir1 . . 70.8(4) ?
C33 C34 Ir1 . . 70.4(4) ?
C39 C34 Ir1 . . 128.0(7) ?
C34 C35 C31 . . 106.7(8) ?
C34 C35 C40 . . 128.2(9) ?
C31 C35 C40 . . 125.0(9) ?
C34 C35 Ir1 . . 72.6(4) ?
C31 C35 Ir1 . . 67.1(4) ?
C40 C35 Ir1 . . 128.2(7) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C34 C39 H39A . . 109.5 ?
C34 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C34 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C35 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C35 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C46 C41 C42 . . 119.6(8) ?
C46 C41 P1 . . 122.4(7) ?
C42 C41 P1 . . 117.8(7) ?
C43 C42 C41 . . 118.9(10) ?
C43 C42 H42 . . 120.6 ?
C41 C42 H42 . . 120.6 ?
C44 C43 C42 . . 119.3(11) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
C45 C44 C43 . . 121.1(10) ?
C45 C44 H44 . . 119.5 ?
C43 C44 H44 . . 119.5 ?
C44 C45 C46 . . 121.1(12) ?
C44 C45 H45 . . 119.4 ?
C46 C45 H45 . . 119.4 ?
C45 C46 C41 . . 119.9(10) ?
C45 C46 H46 . . 120.1 ?
C41 C46 H46 . . 120.1 ?
C56 C51 C52 . . 119.4(8) ?
C56 C51 P1 . . 120.2(6) ?
C52 C51 P1 . . 120.4(7) ?
C53 C52 C51 . . 121.6(9) ?
C53 C52 H52 . . 119.2 ?
C51 C52 H52 . . 119.2 ?
C52 C53 C54 . . 119.8(8) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
C53 C54 C55 . . 119.3(8) ?
C53 C54 H54 . . 120.3 ?
C55 C54 H54 . . 120.3 ?
C54 C55 C56 . . 120.9(9) ?
C54 C55 H55 . . 119.6 ?
C56 C55 H55 . . 119.6 ?
C51 C56 C55 . . 119.0(8) ?
C51 C56 H56 . . 120.5 ?
C55 C56 H56 . . 120.5 ?
C66 C61 C62 . . 120.6(9) ?
C66 C61 P1 . . 117.8(7) ?
C62 C61 P1 . . 121.5(7) ?
C61 C62 C63 . . 119.6(8) ?
C61 C62 H62 . . 120.2 ?
C63 C62 H62 . . 120.2 ?
C64 C63 C62 . . 119.2(9) ?
C64 C63 H63 . . 120.4 ?
C62 C63 H63 . . 120.4 ?
C63 C64 C65 . . 120.4(9) ?
C63 C64 H64 . . 119.8 ?
C65 C64 H64 . . 119.8 ?
C66 C65 C64 . . 120.6(9) ?
C66 C65 H65 . . 119.7 ?
C64 C65 H65 . . 119.7 ?
C61 C66 C65 . . 119.5(9) ?
C61 C66 H66 . . 120.3 ?
C65 C66 H66 . . 120.3 ?
C76 C71 C72 . . 120.0(8) ?
C76 C71 P2 . . 123.4(6) ?
C72 C71 P2 . . 116.6(6) ?
C73 C72 C71 . . 120.1(9) ?
C73 C72 H72 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C74 C73 C72 . . 120.6(10) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C73 C74 C75 . . 120.2(9) ?
C73 C74 H74 . . 119.9 ?
C75 C74 H74 . . 119.9 ?
C74 C75 C76 . . 120.1(8) ?
C74 C75 H75 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C71 C76 C75 . . 119.0(8) ?
C71 C76 H76 . . 120.5 ?
C75 C76 H76 . . 120.5 ?
C86 C81 C82 . . 118.7(7) ?
C86 C81 P2 . . 121.2(6) ?
C82 C81 P2 . . 120.1(6) ?
C83 C82 C81 . . 120.9(8) ?
C83 C82 H82 . . 119.6 ?
C81 C82 H82 . . 119.6 ?
C82 C83 C84 . . 120.3(8) ?
C82 C83 H83 . . 119.9 ?
C84 C83 H83 . . 119.9 ?
C85 C84 C83 . . 120.2(8) ?
C85 C84 H84 . . 119.9 ?
C83 C84 H84 . . 119.9 ?
C84 C85 C86 . . 119.8(8) ?
C84 C85 H85 . . 120.1 ?
C86 C85 H85 . . 120.1 ?
C81 C86 C85 . . 120.1(8) ?
C81 C86 H86 . . 119.9 ?
C85 C86 H86 . . 119.9 ?
C96 C91 C92 . . 118.6(8) ?
C96 C91 P2 . . 123.3(6) ?
C92 C91 P2 . . 118.0(6) ?
C93 C92 C91 . . 119.6(8) ?
C93 C92 H92 . . 120.2 ?
C91 C92 H92 . . 120.2 ?
C94 C93 C92 . . 120.8(9) ?
C94 C93 H93 . . 119.6 ?
C92 C93 H93 . . 119.6 ?
C95 C94 C93 . . 120.4(8) ?
C95 C94 H94 . . 119.8 ?
C93 C94 H94 . . 119.8 ?
C94 C95 C96 . . 120.0(9) ?
C94 C95 H95 . . 120.0 ?
C96 C95 H95 . . 120.0 ?
C91 C96 C95 . . 120.5(8) ?
C91 C96 H96 . . 119.8 ?
C95 C96 H96 . . 119.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 O1 . . . . -177.3(10) ?
C24 N1 C2 O1 . . . . -0.3(15) ?
C6 N1 C2 N3 . . . . 4.3(15) ?
C24 N1 C2 N3 . . . . -178.7(9) ?
O1 C2 N3 C4 . . . . 179.7(9) ?
N1 C2 N3 C4 . . . . -1.9(12) ?
O1 C2 N3 C25 . . . . 1.9(14) ?
N1 C2 N3 C25 . . . . -179.7(8) ?
C2 N3 C4 C5 . . . . -3.4(12) ?
C25 N3 C4 C5 . . . . 174.2(8) ?
C2 N3 C4 N9 . . . . 172.4(8) ?
C25 N3 C4 N9 . . . . -9.9(12) ?
N3 C4 C5 N7 . . . . 178.4(7) ?
N9 C4 C5 N7 . . . . 2.1(8) ?
N3 C4 C5 C6 . . . . 6.9(12) ?
N9 C4 C5 C6 . . . . -169.4(7) ?
C2 N1 C6 O2 . . . . -178.4(10) ?
C24 N1 C6 O2 . . . . 4.7(15) ?
C2 N1 C6 C5 . . . . -1.2(14) ?
C24 N1 C6 C5 . . . . -178.2(9) ?
C4 C5 C6 O2 . . . . 172.6(9) ?
N7 C5 C6 O2 . . . . 3.5(16) ?
C4 C5 C6 N1 . . . . -4.4(12) ?
N7 C5 C6 N1 . . . . -173.4(8) ?
C4 C5 N7 C8 . . . . -2.5(8) ?
C6 C5 N7 C8 . . . . 167.9(8) ?
C4 C5 N7 C10 . . . . -179.4(7) ?
C6 C5 N7 C10 . . . . -9.0(13) ?
C5 N7 C8 N9 . . . . 2.1(8) ?
C10 N7 C8 N9 . . . . 179.1(6) ?
C5 N7 C8 Pd1 . . . . -176.2(5) ?
C10 N7 C8 Pd1 . . . . 0.7(10) ?
N7 C8 N9 C4 . . . . -0.9(8) ?
Pd1 C8 N9 C4 . . . . 177.6(5) ?
N3 C4 N9 C8 . . . . -177.0(7) ?
C5 C4 N9 C8 . . . . -0.8(8) ?
C8 N7 C10 C11 . . . . 98.6(9) ?
C5 N7 C10 C11 . . . . -85.1(9) ?
N7 C10 C11 C12 . . . . -113.5(8) ?
N7 C10 C11 C16 . . . . 73.7(9) ?
C16 C11 C12 C13 . . . . 0.4(11) ?
C10 C11 C12 C13 . . . . -172.8(7) ?
C11 C12 C13 C14 . . . . 0.4(12) ?
C11 C12 C13 C17 . . . . -178.6(7) ?
C12 C13 C14 C15 . . . . -1.2(11) ?
C17 C13 C14 C15 . . . . 177.7(7) ?
C12 C13 C14 Ir1 . . . . -177.2(5) ?
C17 C13 C14 Ir1 . . . . 1.7(10) ?
C13 C14 C15 C16 . . . . 1.2(11) ?
Ir1 C14 C15 C16 . . . . 177.4(6) ?
C14 C15 C16 C11 . . . . -0.5(12) ?
C12 C11 C16 C15 . . . . -0.4(11) ?
C10 C11 C16 C15 . . . . 172.9(7) ?
C12 C13 C17 N18 . . . . -135.1(7) ?
C14 C13 C17 N18 . . . . 46.0(10) ?
C13 C17 N18 C19 . . . . -48.9(10) ?
C13 C17 N18 C22 . . . . 134.2(8) ?
C22 N18 C19 N20 . . . . 1.4(10) ?
C17 N18 C19 N20 . . . . -175.9(7) ?
C22 N18 C19 Ir1 . . . . 178.1(6) ?
C17 N18 C19 Ir1 . . . . 0.8(11) ?
N18 C19 N20 C21 . . . . -1.5(10) ?
Ir1 C19 N20 C21 . . . . -178.0(7) ?
N18 C19 N20 C23 . . . . 178.9(8) ?
Ir1 C19 N20 C23 . . . . 2.4(14) ?
C19 N20 C21 C22 . . . . 1.0(11) ?
C23 N20 C21 C22 . . . . -179.4(8) ?
N20 C21 C22 N18 . . . . -0.1(10) ?
C19 N18 C22 C21 . . . . -0.8(10) ?
C17 N18 C22 C21 . . . . 176.4(8) ?
C35 C31 C32 C33 . . . . -5.4(9) ?
C36 C31 C32 C33 . . . . -172.3(8) ?
Ir1 C31 C32 C33 . . . . 61.4(6) ?
C35 C31 C32 C37 . . . . 174.2(8) ?
C36 C31 C32 C37 . . . . 7.4(13) ?
Ir1 C31 C32 C37 . . . . -118.9(8) ?
C35 C31 C32 Ir1 . . . . -66.8(6) ?
C36 C31 C32 Ir1 . . . . 126.3(9) ?
C31 C32 C33 C34 . . . . 4.4(9) ?
C37 C32 C33 C34 . . . . -175.3(8) ?
Ir1 C32 C33 C34 . . . . 63.0(6) ?
C31 C32 C33 C38 . . . . -179.2(8) ?
C37 C32 C33 C38 . . . . 1.1(14) ?
Ir1 C32 C33 C38 . . . . -120.6(9) ?
C31 C32 C33 Ir1 . . . . -58.6(5) ?
C37 C32 C33 Ir1 . . . . 121.7(8) ?
C32 C33 C34 C35 . . . . -1.8(10) ?
C38 C33 C34 C35 . . . . -178.3(8) ?
Ir1 C33 C34 C35 . . . . 60.4(6) ?
C32 C33 C34 C39 . . . . 174.5(8) ?
C38 C33 C34 C39 . . . . -2.0(14) ?
Ir1 C33 C34 C39 . . . . -123.3(9) ?
C32 C33 C34 Ir1 . . . . -62.3(6) ?
C38 C33 C34 Ir1 . . . . 121.2(9) ?
C33 C34 C35 C31 . . . . -1.5(10) ?
C39 C34 C35 C31 . . . . -177.7(9) ?
Ir1 C34 C35 C31 . . . . 58.7(6) ?
C33 C34 C35 C40 . . . . 174.6(9) ?
C39 C34 C35 C40 . . . . -1.6(16) ?
Ir1 C34 C35 C40 . . . . -125.2(11) ?
C33 C34 C35 Ir1 . . . . -60.2(6) ?
C39 C34 C35 Ir1 . . . . 123.6(9) ?
C32 C31 C35 C34 . . . . 4.3(10) ?
C36 C31 C35 C34 . . . . 171.3(8) ?
Ir1 C31 C35 C34 . . . . -62.2(6) ?
C32 C31 C35 C40 . . . . -172.0(9) ?
C36 C31 C35 C40 . . . . -4.9(15) ?
Ir1 C31 C35 C40 . . . . 121.5(10) ?
C32 C31 C35 Ir1 . . . . 66.5(6) ?
C36 C31 C35 Ir1 . . . . -126.4(9) ?
C51 P1 C41 C46 . . . . 138.5(7) ?
C61 P1 C41 C46 . . . . 27.0(8) ?
Pd1 P1 C41 C46 . . . . -99.3(7) ?
C51 P1 C41 C42 . . . . -46.4(7) ?
C61 P1 C41 C42 . . . . -158.0(7) ?
Pd1 P1 C41 C42 . . . . 75.8(7) ?
C46 C41 C42 C43 . . . . 1.0(13) ?
P1 C41 C42 C43 . . . . -174.2(7) ?
C41 C42 C43 C44 . . . . -2.4(14) ?
C42 C43 C44 C45 . . . . 2.0(17) ?
C43 C44 C45 C46 . . . . -0.1(18) ?
C44 C45 C46 C41 . . . . -1.3(16) ?
C42 C41 C46 C45 . . . . 0.8(13) ?
P1 C41 C46 C45 . . . . 175.8(7) ?
C41 P1 C51 C56 . . . . 144.9(7) ?
C61 P1 C51 C56 . . . . -107.4(8) ?
Pd1 P1 C51 C56 . . . . 19.8(8) ?
C41 P1 C51 C52 . . . . -33.4(8) ?
C61 P1 C51 C52 . . . . 74.3(8) ?
Pd1 P1 C51 C52 . . . . -158.5(6) ?
C56 C51 C52 C53 . . . . -0.7(14) ?
P1 C51 C52 C53 . . . . 177.5(7) ?
C51 C52 C53 C54 . . . . -0.2(14) ?
C52 C53 C54 C55 . . . . 0.3(13) ?
C53 C54 C55 C56 . . . . 0.7(13) ?
C52 C51 C56 C55 . . . . 1.6(13) ?
P1 C51 C56 C55 . . . . -176.6(7) ?
C54 C55 C56 C51 . . . . -1.6(13) ?
C51 P1 C61 C66 . . . . 160.2(7) ?
C41 P1 C61 C66 . . . . -92.5(8) ?
Pd1 P1 C61 C66 . . . . 34.7(8) ?
C51 P1 C61 C62 . . . . -22.1(8) ?
C41 P1 C61 C62 . . . . 85.2(8) ?
Pd1 P1 C61 C62 . . . . -147.6(6) ?
C66 C61 C62 C63 . . . . 0.8(13) ?
P1 C61 C62 C63 . . . . -176.8(7) ?
C61 C62 C63 C64 . . . . 0.9(14) ?
C62 C63 C64 C65 . . . . -1.0(15) ?
C63 C64 C65 C66 . . . . -0.6(17) ?
C62 C61 C66 C65 . . . . -2.4(14) ?
P1 C61 C66 C65 . . . . 175.4(8) ?
C64 C65 C66 C61 . . . . 2.3(16) ?
C81 P2 C71 C76 . . . . -5.1(8) ?
C91 P2 C71 C76 . . . . 103.5(7) ?
Pd1 P2 C71 C76 . . . . -134.5(7) ?
C81 P2 C71 C72 . . . . 173.7(7) ?
C91 P2 C71 C72 . . . . -77.7(8) ?
Pd1 P2 C71 C72 . . . . 44.4(8) ?
C76 C71 C72 C73 . . . . 1.3(15) ?
P2 C71 C72 C73 . . . . -177.6(9) ?
C71 C72 C73 C74 . . . . -1.6(18) ?
C72 C73 C74 C75 . . . . 1.3(18) ?
C73 C74 C75 C76 . . . . -0.7(16) ?
C72 C71 C76 C75 . . . . -0.7(13) ?
P2 C71 C76 C75 . . . . 178.1(7) ?
C74 C75 C76 C71 . . . . 0.4(13) ?
C91 P2 C81 C86 . . . . 140.9(6) ?
C71 P2 C81 C86 . . . . -109.2(7) ?
Pd1 P2 C81 C86 . . . . 10.7(7) ?
C91 P2 C81 C82 . . . . -39.9(7) ?
C71 P2 C81 C82 . . . . 70.0(7) ?
Pd1 P2 C81 C82 . . . . -170.0(5) ?
C86 C81 C82 C83 . . . . -0.6(11) ?
P2 C81 C82 C83 . . . . -179.8(6) ?
C81 C82 C83 C84 . . . . 1.6(12) ?
C82 C83 C84 C85 . . . . -2.2(12) ?
C83 C84 C85 C86 . . . . 1.7(13) ?
C82 C81 C86 C85 . . . . 0.1(12) ?
P2 C81 C86 C85 . . . . 179.3(6) ?
C84 C85 C86 C81 . . . . -0.7(13) ?
C81 P2 C91 C96 . . . . 119.5(7) ?
C71 P2 C91 C96 . . . . 6.3(8) ?
Pd1 P2 C91 C96 . . . . -107.8(7) ?
C81 P2 C91 C92 . . . . -63.1(7) ?
C71 P2 C91 C92 . . . . -176.4(6) ?
Pd1 P2 C91 C92 . . . . 69.6(6) ?
C96 C91 C92 C93 . . . . 1.6(12) ?
P2 C91 C92 C93 . . . . -175.9(6) ?
C91 C92 C93 C94 . . . . 1.2(13) ?
C92 C93 C94 C95 . . . . -3.2(14) ?
C93 C94 C95 C96 . . . . 2.3(14) ?
C92 C91 C96 C95 . . . . -2.5(12) ?
P2 C91 C96 C95 . . . . 174.9(6) ?
C94 C95 C96 C91 . . . . 0.6(13) ?



