# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_compound_5_VPX128
_database_code_depnum_ccdc_archive 'CCDC 1858260'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-10-03 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         'C37 H39 Ir N3 P2, B F4, C H2 Cl2'
_chemical_formula_sum            'C38 H41 B Cl2 F4 Ir N3 P2'
_chemical_formula_weight         951.59

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 '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                   15.5008(17)
_cell_length_b                   11.5673(13)
_cell_length_c                   21.116(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5830(10)
_cell_angle_gamma                90
_cell_volume                     3753.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      26.328

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.838
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            32133
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6587
_reflns_number_gt                5295
_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       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The structure was solved by the Patterson method and anisotropic refinement
 was applied to all non hydrogen atoms. The hydrogen atoms were included
 in calculated positions and refined with a riding model.

 The coordinates of the hydrogen atoms bonded to iridium were calculated
 with XHYDEX (@Wingx) and refined freely with restrained U (-1.2).

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+96.7371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6587
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.001
_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
C1 C 0.6331(7) 0.9414(11) 0.9979(6) 0.024(3) Uani 1 1 d . . . . .
H1A H 0.6423 0.8873 1.0344 0.029 Uiso 1 1 calc R U . . .
H1B H 0.6157 1.0180 1.0129 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5708(8) 0.8975(11) 0.9473(6) 0.023(3) Uani 1 1 d . . . . .
C4 C 0.4990(9) 0.7796(11) 0.8751(6) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.4792 0.7112 0.8529 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4773(9) 0.8890(12) 0.8571(6) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.4388 0.9117 0.8205 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5228(8) 1.0879(11) 0.8985(7) 0.028(3) Uani 1 1 d . . . . .
H7A H 0.5266 1.1198 0.9423 0.033 Uiso 1 1 calc R U . . .
H7B H 0.4671 1.1145 0.8745 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5977(8) 1.1367(11) 0.8665(6) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.5836 1.2184 0.8555 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5982 1.0948 0.8256 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6009(8) 0.6898(11) 0.9658(6) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.5634 0.6203 0.9603 0.034 Uiso 1 1 calc R U . . .
H10B H 0.6103 0.7086 1.0120 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6872(8) 0.6613(11) 0.9447(6) 0.027(3) Uani 1 1 d . . . . .
H11A H 0.6769 0.6491 0.8979 0.032 Uiso 1 1 calc R U . . .
H11B H 0.7061 0.5861 0.9642 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7127(8) 1.2501(10) 0.9680(5) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.6407(10) 1.3029(11) 0.9855(6) 0.032(3) Uani 1 1 d . . . . .
H13 H 0.5847 1.2845 0.9638 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6490(11) 1.3836(12) 1.0348(7) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.5986 1.4216 1.0457 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7281(12) 1.4086(13) 1.0676(7) 0.045(4) Uani 1 1 d . . . . .
H15 H 0.7321 1.4585 1.1036 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8033(11) 1.3617(13) 1.0488(7) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.8590 1.3830 1.0699 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7955(10) 1.2820(12) 0.9979(7) 0.040(4) Uani 1 1 d . . . . .
H17 H 0.8461 1.2500 0.9838 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7665(8) 1.1955(12) 0.8466(5) 0.025(3) Uani 1 1 d . . . . .
C19 C 0.8117(9) 1.1250(13) 0.8091(6) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.8151 1.0441 0.8168 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8522(9) 1.1738(15) 0.7599(6) 0.039(4) Uani 1 1 d . . . . .
H20 H 0.8837 1.1258 0.7345 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8467(10) 1.2903(15) 0.7484(7) 0.045(4) Uani 1 1 d . . . . .
H21 H 0.8751 1.3227 0.7153 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8008(10) 1.3604(14) 0.7839(7) 0.043(4) Uani 1 1 d . . . . .
H22 H 0.7964 1.4408 0.7751 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7607(9) 1.3133(11) 0.8331(6) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.7289 1.3621 0.8578 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8335(9) 0.7285(11) 1.0420(6) 0.028(3) Uani 1 1 d . . . . .
C25 C 0.7870(9) 0.6922(11) 1.0894(6) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.7267 0.6756 1.0798 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8287(11) 0.6796(13) 1.1520(7) 0.044(4) Uani 1 1 d . . . . .
H26 H 0.7966 0.6513 1.1841 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9156(10) 0.7076(12) 1.1681(6) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.9435 0.7000 1.2107 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9610(10) 0.7474(11) 1.1195(7) 0.035(3) Uani 1 1 d . . . . .
H28 H 1.0205 0.7684 1.1295 0.042 Uiso 1 1 calc R U . . .
C29 C 0.9214(8) 0.7569(10) 1.0574(6) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.9538 0.7828 1.0250 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8529(8) 0.6939(11) 0.9110(6) 0.022(3) Uani 1 1 d . . . . .
C31 C 0.8642(8) 0.7411(11) 0.8520(6) 0.028(3) Uani 1 1 d . . . . .
H31 H 0.8344 0.8102 0.8381 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9184(9) 0.6888(11) 0.8129(6) 0.029(3) Uani 1 1 d . . . . .
H32 H 0.9250 0.7218 0.7727 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9624(9) 0.5890(13) 0.8327(7) 0.039(4) Uani 1 1 d . . . . .
H33 H 1.0006 0.5541 0.8066 0.047 Uiso 1 1 calc R U . . .
C34 C 0.9511(10) 0.5405(14) 0.8899(7) 0.045(4) Uani 1 1 d . . . . .
H34 H 0.9807 0.4709 0.9030 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8970(10) 0.5911(12) 0.9294(7) 0.038(4) Uani 1 1 d . . . . .
H35 H 0.8898 0.5559 0.9690 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9107(8) 1.0484(12) 1.0343(6) 0.028(3) Uani 1 1 d . . . . .
H37 H 0.9298 1.0613 0.9940 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9664(9) 1.0722(11) 1.0890(6) 0.031(3) Uani 1 1 d . . . . .
H38 H 1.0228 1.1020 1.0859 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9415(9) 1.0536(13) 1.1470(6) 0.035(3) Uani 1 1 d . . . . .
H39 H 0.9807 1.0679 1.1848 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8589(10) 1.0137(12) 1.1509(7) 0.036(3) Uani 1 1 d . . . . .
H40 H 0.8393 1.0025 1.1912 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8048(9) 0.9902(11) 1.0946(5) 0.028(3) Uani 1 1 d . . . . .
H41 H 0.7481 0.9609 1.0972 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6764(11) 0.7699(16) 1.2762(10) 0.068(6) Uani 1 1 d . . . . .
H42A H 0.6376 0.7707 1.3099 0.082 Uiso 1 1 calc R U . . .
H42B H 0.6533 0.7128 1.2434 0.082 Uiso 1 1 calc R U . . .
N3 N 0.5555(7) 0.7853(9) 0.9318(5) 0.028(3) Uani 1 1 d . . . . .
N6 N 0.5216(7) 0.9619(10) 0.9023(5) 0.031(3) Uani 1 1 d . . . . .
N36 N 0.8295(7) 1.0073(8) 1.0364(4) 0.021(2) Uani 1 1 d . . . . .
B1 B 0.5428(12) 0.5804(16) 1.1597(8) 0.040(4) Uani 1 1 d . . . . .
F1 F 0.6163(9) 0.5278(13) 1.1857(5) 0.112(6) Uani 1 1 d . . . . .
F2 F 0.4891(11) 0.5022(12) 1.1311(9) 0.153(7) Uani 1 1 d . . . . .
F3 F 0.5046(7) 0.6400(9) 1.2030(4) 0.073(3) Uani 1 1 d . . . . .
F4 F 0.5599(8) 0.6564(13) 1.1133(6) 0.098(4) Uani 1 1 d . . . . .
P1 P 0.7100(2) 1.1332(3) 0.90934(16) 0.0225(7) Uani 1 1 d . . . . .
P2 P 0.7803(2) 0.7619(3) 0.96110(15) 0.0213(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6775(3) 0.9095(4) 1.2408(2) 0.0593(12) Uani 1 1 d . . . . .
Cl2 Cl 0.7823(3) 0.7290(4) 1.30982(19) 0.0513(10) Uani 1 1 d . . . . .
Ir Ir 0.75180(3) 0.95377(4) 0.94668(2) 0.02122(15) Uani 1 1 d . . . . .
H1 H 0.836(7) 0.965(11) 0.917(5) 0.025 Uiso 1 1 d . U . . .
H2 H 0.688(7) 0.932(10) 0.861(5) 0.025 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.434(16) . ?
C1 Ir 2.258(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.352(16) . ?
C2 N6 1.361(16) . ?
C4 C5 1.351(19) . ?
C4 N3 1.388(16) . ?
C4 H4 0.9500 . ?
C5 N6 1.385(16) . ?
C5 H5 0.9500 . ?
C7 N6 1.460(17) . ?
C7 C9 1.527(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 P1 1.853(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.450(16) . ?
C10 C11 1.501(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 P2 1.850(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.364(18) . ?
C12 C17 1.403(19) . ?
C12 P1 1.831(12) . ?
C13 C14 1.392(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.41(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(19) . ?
C18 C23 1.392(18) . ?
C18 P1 1.829(13) . ?
C19 C20 1.402(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.375(18) . ?
C24 C29 1.397(18) . ?
C24 P2 1.838(13) . ?
C25 C26 1.399(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.392(17) . ?
C30 C35 1.402(18) . ?
C30 P2 1.822(13) . ?
C31 C32 1.391(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 N36 1.351(16) . ?
C37 C38 1.376(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.349(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(17) . ?
C40 H40 0.9500 . ?
C41 N36 1.348(15) . ?
C41 H41 0.9500 . ?
C42 Cl2 1.765(17) . ?
C42 Cl1 1.780(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N36 Ir 2.196(9) . ?
B1 F2 1.32(2) . ?
B1 F3 1.34(2) . ?
B1 F1 1.344(18) . ?
B1 F4 1.37(2) . ?
P1 Ir 2.284(3) . ?
P2 Ir 2.275(3) . ?
Ir H1 1.53(12) . ?
Ir H2 1.97(11) . ?

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
C2 C1 Ir 100.2(8) . . ?
C2 C1 H1A 111.7 . . ?
Ir C1 H1A 111.7 . . ?
C2 C1 H1B 111.7 . . ?
Ir C1 H1B 111.7 . . ?
H1A C1 H1B 109.5 . . ?
N3 C2 N6 106.9(11) . . ?
N3 C2 C1 126.9(11) . . ?
N6 C2 C1 126.0(12) . . ?
C5 C4 N3 107.7(11) . . ?
C5 C4 H4 126.2 . . ?
N3 C4 H4 126.2 . . ?
C4 C5 N6 107.1(12) . . ?
C4 C5 H5 126.4 . . ?
N6 C5 H5 126.4 . . ?
N6 C7 C9 114.2(11) . . ?
N6 C7 H7A 108.7 . . ?
C9 C7 H7A 108.7 . . ?
N6 C7 H7B 108.7 . . ?
C9 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C9 P1 119.7(9) . . ?
C7 C9 H9A 107.4 . . ?
P1 C9 H9A 107.4 . . ?
C7 C9 H9B 107.4 . . ?
P1 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
N3 C10 C11 114.4(11) . . ?
N3 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N3 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 P2 120.6(9) . . ?
C10 C11 H11A 107.2 . . ?
P2 C11 H11A 107.2 . . ?
C10 C11 H11B 107.2 . . ?
P2 C11 H11B 107.2 . . ?
H11A C11 H11B 106.8 . . ?
C13 C12 C17 119.6(12) . . ?
C13 C12 P1 124.5(10) . . ?
C17 C12 P1 115.8(10) . . ?
C12 C13 C14 120.3(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.8(15) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.4(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 118.8(15) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 119.8(15) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C23 118.8(12) . . ?
C19 C18 P1 120.5(10) . . ?
C23 C18 P1 120.7(11) . . ?
C18 C19 C20 119.7(14) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.3(15) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.7(14) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.7(15) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 120.9(14) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C29 119.4(12) . . ?
C25 C24 P2 121.8(11) . . ?
C29 C24 P2 118.1(10) . . ?
C24 C25 C26 119.9(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 121.3(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.8(13) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 121.4(14) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 120.1(14) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C31 C30 C35 117.8(12) . . ?
C31 C30 P2 120.7(10) . . ?
C35 C30 P2 121.4(10) . . ?
C32 C31 C30 121.1(12) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 120.0(13) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.7(14) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.2(14) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 120.1(13) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
N36 C37 C38 121.8(12) . . ?
N36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 120.5(13) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.2(13) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 118.5(13) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N36 C41 C40 122.6(13) . . ?
N36 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
Cl2 C42 Cl1 110.6(10) . . ?
Cl2 C42 H42A 109.5 . . ?
Cl1 C42 H42A 109.5 . . ?
Cl2 C42 H42B 109.5 . . ?
Cl1 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C2 N3 C4 109.0(10) . . ?
C2 N3 C10 123.5(10) . . ?
C4 N3 C10 127.0(11) . . ?
C2 N6 C5 109.2(12) . . ?
C2 N6 C7 125.0(11) . . ?
C5 N6 C7 125.4(11) . . ?
C41 N36 C37 117.3(10) . . ?
C41 N36 Ir 123.7(9) . . ?
C37 N36 Ir 118.6(8) . . ?
F2 B1 F3 110.9(17) . . ?
F2 B1 F1 109.1(16) . . ?
F3 B1 F1 112.3(14) . . ?
F2 B1 F4 106.4(16) . . ?
F3 B1 F4 107.5(14) . . ?
F1 B1 F4 110.4(16) . . ?
C18 P1 C12 103.2(6) . . ?
C18 P1 C9 98.4(6) . . ?
C12 P1 C9 104.5(6) . . ?
C18 P1 Ir 117.8(4) . . ?
C12 P1 Ir 117.2(4) . . ?
C9 P1 Ir 113.2(4) . . ?
C30 P2 C24 102.3(6) . . ?
C30 P2 C11 98.4(6) . . ?
C24 P2 C11 106.5(6) . . ?
C30 P2 Ir 117.8(4) . . ?
C24 P2 Ir 112.7(4) . . ?
C11 P2 Ir 117.1(4) . . ?
N36 Ir C1 89.6(4) . . ?
N36 Ir P2 94.9(3) . . ?
C1 Ir P2 91.7(3) . . ?
N36 Ir P1 98.0(3) . . ?
C1 Ir P1 90.6(3) . . ?
P2 Ir P1 166.87(12) . . ?
N36 Ir H1 86(4) . . ?
C1 Ir H1 176(4) . . ?
P2 Ir H1 89(5) . . ?
P1 Ir H1 90(5) . . ?
N36 Ir H2 170(4) . . ?
C1 Ir H2 95(3) . . ?
P2 Ir H2 94(4) . . ?
P1 Ir H2 73(3) . . ?
H1 Ir H2 89(5) . . ?

_refine_diff_density_max         2.959
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.211




# start Validation Reply Form
_vrf_PLAT971_compound_5_VPX128   
;
PROBLEM: Check Calcd Resid. Dens.  2.07A   From C5              3.01 eA-3  
RESPONSE: This residual electronic density was carefully 
checked. In our opinion, due to its position and to its 
value, it does not make any chemical sense. Nevertheless 
attempts were made in order to assign it to an oxygen atom 
(of a potentially disordered water molecule) but unrealistic 
results were obtained. Thus in our opinion that residual electron 
density is reasonably the consequence of the poor quality
of the crystal and consequently of the collected data. 
Any attempt to grow better crystals was unsuccessful.
;
# end Validation Reply Form

