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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1566987'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H28 F4 Ir N6, F6 P, 2(C H4 O)'
_chemical_formula_sum            'C51 H36 F10 Ir N6 O2 P'
_chemical_formula_weight         1178.03

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1588(7)
_cell_length_b                   16.8364(13)
_cell_length_c                   17.1146(13)
_cell_angle_alpha                62.6040(10)
_cell_angle_beta                 80.330(2)
_cell_angle_gamma                89.6920(10)
_cell_volume                     2302.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3712
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      25.986

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14084
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8960
_reflns_number_gt                7198
_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 (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8960
_refine_ls_number_parameters     641
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.121
_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
Ir1 Ir 0.56739(3) -0.07788(2) 0.27408(2) 0.02726(9) Uani 1 1 d . . . . .
P1 P 0.9390(3) 0.80711(19) 0.7291(3) 0.0935(10) Uani 1 1 d . U . . .
F1 F 0.5344(6) -0.1528(4) 0.0108(3) 0.0747(15) Uani 1 1 d . . . . .
F2 F 0.9762(6) -0.2224(4) 0.1213(3) 0.0753(15) Uani 1 1 d . . . . .
F3 F 0.6164(6) -0.4047(3) 0.5218(3) 0.0729(15) Uani 1 1 d . . . . .
F4 F 0.1711(6) -0.3678(4) 0.4162(4) 0.0838(17) Uani 1 1 d . . . . .
F5 F 0.8742(13) 0.7633(7) 0.6849(8) 0.199(3) Uani 1 1 d . U . . .
F6 F 1.0971(11) 0.8229(8) 0.6755(8) 0.199(3) Uani 1 1 d . U . . .
F7 F 1.0159(13) 0.8614(6) 0.7621(8) 0.189(3) Uani 1 1 d . U . . .
F8 F 0.7829(11) 0.7975(8) 0.7795(8) 0.199(3) Uani 1 1 d . U . . .
F9 F 0.8874(11) 0.8979(6) 0.6681(7) 0.182(3) Uani 1 1 d . U . . .
F10 F 0.9904(11) 0.7210(5) 0.7963(7) 0.179(3) Uani 1 1 d . U . . .
O1 O 0.8012(9) 0.4798(5) 0.0669(5) 0.097(2) Uani 1 1 d . . . . .
H1C H 0.7415 0.5164 0.0387 0.116 Uiso 1 1 d R U . . .
O2 O 0.676(2) 0.6138(11) 0.9466(11) 0.256(8) Uani 1 1 d . U . . .
H2D H 0.7208 0.6572 0.8982 0.307 Uiso 1 1 d DR U . . .
N1 N 0.4083(6) -0.0493(3) 0.1959(3) 0.0344(12) Uani 1 1 d . . . . .
N2 N 0.7250(6) -0.1243(3) 0.3535(3) 0.0309(12) Uani 1 1 d . . . . .
N3 N 0.4700(6) -0.0175(3) 0.3542(3) 0.0278(11) Uani 1 1 d . . . . .
N4 N 0.6591(6) 0.0580(3) 0.1977(3) 0.0281(11) Uani 1 1 d . . . . .
N5 N 0.4885(7) 0.2766(4) 0.3523(4) 0.0401(14) Uani 1 1 d . . . . .
N6 N 0.6374(6) 0.3398(3) 0.2178(4) 0.0388(13) Uani 1 1 d . . . . .
H6A H 0.6914 0.3804 0.1696 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2864(8) -0.0080(5) 0.2047(5) 0.0443(17) Uani 1 1 d . . . . .
H1A H 0.2762 0.0154 0.2449 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1766(9) 0.0012(6) 0.1575(5) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.0947 0.0322 0.1634 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1898(10) -0.0367(6) 0.1004(6) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.1133 -0.0350 0.0702 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3155(10) -0.0766(6) 0.0884(5) 0.057(2) Uani 1 1 d . . . . .
H4A H 0.3263 -0.0997 0.0479 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4262(8) -0.0830(4) 0.1355(4) 0.0384(16) Uani 1 1 d . . . . .
C6 C 0.5678(8) -0.1229(4) 0.1299(4) 0.0381(16) Uani 1 1 d . . . . .
C7 C 0.6179(10) -0.1557(5) 0.0697(5) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.7542(10) -0.1898(5) 0.0657(5) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.7865 -0.2117 0.0253 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8403(9) -0.1899(5) 0.1242(5) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.7991(8) -0.1577(4) 0.1844(5) 0.0406(17) Uani 1 1 d . . . . .
H10A H 0.8627 -0.1578 0.2215 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6582(8) -0.1244(4) 0.1887(4) 0.0375(16) Uani 1 1 d . . . . .
C12 C 0.8430(7) -0.0719(5) 0.3477(5) 0.0387(16) Uani 1 1 d . . . . .
H12A H 0.8531 -0.0112 0.3067 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9477(9) -0.1066(6) 0.4010(5) 0.053(2) Uani 1 1 d . . . . .
H13A H 1.0277 -0.0700 0.3965 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9319(10) -0.1969(6) 0.4613(6) 0.063(2) Uani 1 1 d . . . . .
H14A H 1.0011 -0.2216 0.4983 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8140(10) -0.2499(6) 0.4667(5) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.8039 -0.3108 0.5069 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7104(8) -0.2137(5) 0.4131(5) 0.0410(16) Uani 1 1 d . . . . .
C17 C 0.5722(8) -0.2588(4) 0.4142(4) 0.0383(16) Uani 1 1 d . . . . .
C18 C 0.5273(10) -0.3493(5) 0.4675(5) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.3954(10) -0.3878(5) 0.4688(5) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.3684 -0.4488 0.5051 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3052(10) -0.3334(5) 0.4149(6) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.3428(9) -0.2420(5) 0.3574(5) 0.0470(18) Uani 1 1 d . . . . .
H21A H 0.2784 -0.2070 0.3210 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4801(8) -0.2043(4) 0.3559(4) 0.0338(15) Uani 1 1 d . . . . .
C23 C 0.7511(7) 0.0936(4) 0.1178(4) 0.0361(15) Uani 1 1 d . . . . .
H23A H 0.7822 0.0565 0.0925 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8014(8) 0.1839(5) 0.0717(4) 0.0398(16) Uani 1 1 d . . . . .
H24A H 0.8645 0.2064 0.0163 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7579(8) 0.2398(5) 0.1079(5) 0.0399(16) Uani 1 1 d . . . . .
H25A H 0.7921 0.3002 0.0779 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6606(7) 0.2040(4) 0.1913(4) 0.0290(13) Uani 1 1 d . . . . .
C27 C 0.6131(7) 0.1124(4) 0.2337(4) 0.0287(13) Uani 1 1 d . . . . .
C28 C 0.5114(7) 0.0710(4) 0.3199(4) 0.0271(13) Uani 1 1 d . . . . .
C29 C 0.4620(7) 0.1216(4) 0.3636(4) 0.0292(13) Uani 1 1 d . . . . .
C30 C 0.3596(7) 0.0766(4) 0.4450(4) 0.0343(15) Uani 1 1 d . . . . .
H30A H 0.3220 0.1074 0.4762 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3162(7) -0.0107(4) 0.4776(4) 0.0355(15) Uani 1 1 d . . . . .
H31A H 0.2485 -0.0399 0.5312 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3727(7) -0.0577(4) 0.4312(4) 0.0340(15) Uani 1 1 d . . . . .
H32A H 0.3417 -0.1180 0.4545 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5165(7) 0.2139(4) 0.3215(4) 0.0301(14) Uani 1 1 d . . . . .
C34 C 0.6099(7) 0.2519(4) 0.2391(4) 0.0321(14) Uani 1 1 d . . . . .
C35 C 0.5633(8) 0.3505(4) 0.2872(4) 0.0352(15) Uani 1 1 d . . . . .
C36 C 0.5713(8) 0.4403(5) 0.2848(5) 0.0411(17) Uani 1 1 d . . . . .
C37 C 0.4601(9) 0.4972(5) 0.2530(5) 0.0455(18) Uani 1 1 d . . . . .
C38 C 0.3368(10) 0.4728(6) 0.2257(7) 0.066(2) Uani 1 1 d . . . . .
H38A H 0.3262 0.4157 0.2307 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2361(12) 0.5307(8) 0.1932(8) 0.090(3) Uani 1 1 d . . . . .
H39A H 0.1568 0.5132 0.1754 0.108 Uiso 1 1 calc R U . . .
C40 C 0.2473(12) 0.6200(8) 0.1848(8) 0.093(4) Uani 1 1 d . U . . .
H40A H 0.1770 0.6599 0.1607 0.112 Uiso 1 1 calc R U . . .
C41 C 0.3585(12) 0.6446(6) 0.2115(6) 0.076(3) Uani 1 1 d . U . . .
H41A H 0.3629 0.7013 0.2081 0.091 Uiso 1 1 calc R U . . .
C42 C 0.4724(10) 0.5861(5) 0.2458(5) 0.052(2) Uani 1 1 d . . . . .
C43 C 0.5908(11) 0.6106(5) 0.2729(5) 0.057(2) Uani 1 1 d . . . . .
H43A H 0.5960 0.6669 0.2705 0.068 Uiso 1 1 calc R U . . .
C44 C 0.7008(10) 0.5548(6) 0.3031(5) 0.056(2) Uani 1 1 d . . . . .
C45 C 0.8229(13) 0.5803(7) 0.3302(6) 0.078(3) Uani 1 1 d . . . . .
H45A H 0.8287 0.6359 0.3293 0.093 Uiso 1 1 calc R U . . .
C46 C 0.9318(13) 0.5237(8) 0.3576(7) 0.087(3) Uani 1 1 d . . . . .
H46A H 1.0120 0.5420 0.3741 0.104 Uiso 1 1 calc R U . . .
C47 C 0.9261(11) 0.4391(7) 0.3615(6) 0.076(3) Uani 1 1 d . . . . .
H47A H 1.0024 0.4021 0.3797 0.091 Uiso 1 1 calc R U . . .
C48 C 0.8104(10) 0.4112(6) 0.3389(6) 0.060(2) Uani 1 1 d . . . . .
H48A H 0.8069 0.3542 0.3430 0.072 Uiso 1 1 calc R U . . .
C49 C 0.6927(9) 0.4668(5) 0.3086(5) 0.0456(18) Uani 1 1 d . . . . .
C50 C 0.9052(17) 0.5238(10) 0.0871(10) 0.145(6) Uani 1 1 d . U . . .
H50A H 0.9577 0.5720 0.0324 0.217 Uiso 1 1 d R U . . .
H50B H 0.8547 0.5477 0.1246 0.217 Uiso 1 1 d R U . . .
H50C H 0.9744 0.4831 0.1177 0.217 Uiso 1 1 d R U . . .
C51 C 0.567(2) 0.6472(12) 0.9793(12) 0.176(7) Uani 1 1 d . U . . .
H51D H 0.5979 0.6620 1.0221 0.265 Uiso 1 1 calc R U . . .
H51A H 0.4823 0.6036 1.0082 0.265 Uiso 1 1 calc DR U . . .
H51B H 0.5395 0.7003 0.9316 0.265 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C22 2.007(6) . ?
Ir1 C11 2.019(6) . ?
Ir1 N2 2.053(5) . ?
Ir1 N1 2.050(5) . ?
Ir1 N4 2.132(5) . ?
Ir1 N3 2.139(5) . ?
P1 F7 1.506(8) . ?
P1 F5 1.462(9) . ?
P1 F9 1.530(8) . ?
P1 F8 1.508(10) . ?
P1 F10 1.512(8) . ?
P1 F6 1.530(10) . ?
F1 C7 1.349(9) . ?
F2 C9 1.359(9) . ?
F3 C18 1.359(9) . ?
F4 C20 1.354(9) . ?
O1 C50 1.391(14) . ?
O1 H1C 0.8501 . ?
O2 C51 1.313(18) . ?
O2 H2D 0.8500 . ?
N1 C1 1.336(9) . ?
N1 C5 1.377(8) . ?
N2 C16 1.366(8) . ?
N2 C12 1.359(8) . ?
N3 C32 1.334(8) . ?
N3 C28 1.355(7) . ?
N4 C23 1.342(8) . ?
N4 C27 1.351(7) . ?
N5 C35 1.318(8) . ?
N5 C33 1.385(8) . ?
N6 C34 1.364(8) . ?
N6 C35 1.352(8) . ?
N6 H6A 0.8600 . ?
C1 C2 1.358(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.466(10) . ?
C6 C7 1.393(10) . ?
C6 C11 1.398(9) . ?
C7 C8 1.375(12) . ?
C8 C9 1.375(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(10) . ?
C10 C11 1.408(10) . ?
C10 H10A 0.9300 . ?
C12 C13 1.375(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.373(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.473(10) . ?
C17 C18 1.387(10) . ?
C17 C22 1.408(10) . ?
C18 C19 1.366(11) . ?
C19 C20 1.357(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.398(10) . ?
C21 C22 1.403(10) . ?
C21 H21A 0.9300 . ?
C23 C24 1.388(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.408(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.403(8) . ?
C26 C34 1.418(8) . ?
C27 C28 1.458(8) . ?
C28 C29 1.400(8) . ?
C29 C30 1.411(8) . ?
C29 C33 1.428(8) . ?
C30 C31 1.343(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.401(9) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(9) . ?
C35 C36 1.496(9) . ?
C36 C49 1.388(10) . ?
C36 C37 1.395(10) . ?
C37 C38 1.422(11) . ?
C37 C42 1.448(9) . ?
C38 C39 1.332(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.446(15) . ?
C39 H39A 0.9300 . ?
C40 C41 1.324(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.437(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.382(12) . ?
C43 C44 1.372(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.419(12) . ?
C44 C49 1.442(10) . ?
C45 C46 1.362(15) . ?
C45 H45A 0.9300 . ?
C46 C47 1.396(14) . ?
C46 H46A 0.9300 . ?
C47 C48 1.343(12) . ?
C47 H47A 0.9300 . ?
C48 C49 1.427(11) . ?
C48 H48A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9601 . ?
C50 H50C 0.9601 . ?
C51 H51D 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?

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
C22 Ir1 C11 86.2(3) . . ?
C22 Ir1 N2 79.9(2) . . ?
C11 Ir1 N2 94.3(2) . . ?
C22 Ir1 N1 93.6(2) . . ?
C11 Ir1 N1 80.2(3) . . ?
N2 Ir1 N1 171.9(2) . . ?
C22 Ir1 N4 174.8(2) . . ?
C11 Ir1 N4 98.4(2) . . ?
N2 Ir1 N4 97.4(2) . . ?
N1 Ir1 N4 89.4(2) . . ?
C22 Ir1 N3 98.1(2) . . ?
C11 Ir1 N3 174.9(2) . . ?
N2 Ir1 N3 89.12(19) . . ?
N1 Ir1 N3 96.8(2) . . ?
N4 Ir1 N3 77.37(19) . . ?
F7 P1 F5 172.3(7) . . ?
F7 P1 F9 83.3(5) . . ?
F5 P1 F9 91.9(6) . . ?
F7 P1 F8 99.8(7) . . ?
F5 P1 F8 85.3(7) . . ?
F9 P1 F8 80.4(6) . . ?
F7 P1 F10 91.5(5) . . ?
F5 P1 F10 93.6(6) . . ?
F9 P1 F10 174.0(7) . . ?
F8 P1 F10 97.7(6) . . ?
F7 P1 F6 78.4(6) . . ?
F5 P1 F6 96.2(8) . . ?
F9 P1 F6 96.5(6) . . ?
F8 P1 F6 176.6(7) . . ?
F10 P1 F6 85.3(6) . . ?
C50 O1 H1C 110.0 . . ?
C51 O2 H2D 106.4 . . ?
C1 N1 C5 119.3(6) . . ?
C1 N1 Ir1 125.0(5) . . ?
C5 N1 Ir1 115.4(4) . . ?
C16 N2 C12 119.4(6) . . ?
C16 N2 Ir1 116.8(4) . . ?
C12 N2 Ir1 123.7(4) . . ?
C32 N3 C28 118.8(5) . . ?
C32 N3 Ir1 126.6(4) . . ?
C28 N3 Ir1 114.6(4) . . ?
C23 N4 C27 118.6(5) . . ?
C23 N4 Ir1 126.5(4) . . ?
C27 N4 Ir1 114.8(4) . . ?
C35 N5 C33 103.4(5) . . ?
C34 N6 C35 106.6(5) . . ?
C34 N6 H6A 126.7 . . ?
C35 N6 H6A 126.7 . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.3(8) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 N1 119.2(7) . . ?
C4 C5 C6 127.4(7) . . ?
N1 C5 C6 113.4(6) . . ?
C7 C6 C11 119.3(7) . . ?
C7 C6 C5 125.0(7) . . ?
C11 C6 C5 115.7(6) . . ?
C8 C7 F1 117.2(7) . . ?
C8 C7 C6 122.4(7) . . ?
F1 C7 C6 120.4(8) . . ?
C7 C8 C9 116.7(7) . . ?
C7 C8 H8A 121.7 . . ?
C9 C8 H8A 121.7 . . ?
F2 C9 C10 117.7(8) . . ?
F2 C9 C8 118.1(7) . . ?
C10 C9 C8 124.2(8) . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C10 C11 C6 119.0(6) . . ?
C10 C11 Ir1 126.5(5) . . ?
C6 C11 Ir1 114.5(5) . . ?
N2 C12 C13 121.5(7) . . ?
N2 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 119.8(8) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
N2 C16 C15 120.1(7) . . ?
N2 C16 C17 112.1(6) . . ?
C15 C16 C17 127.7(7) . . ?
C18 C17 C22 118.6(7) . . ?
C18 C17 C16 125.3(7) . . ?
C22 C17 C16 116.1(6) . . ?
C19 C18 C17 123.3(8) . . ?
C19 C18 F3 116.6(7) . . ?
C17 C18 F3 120.1(8) . . ?
C18 C19 C20 117.3(7) . . ?
C18 C19 H19A 121.4 . . ?
C20 C19 H19A 121.4 . . ?
F4 C20 C19 119.4(7) . . ?
F4 C20 C21 117.2(8) . . ?
C19 C20 C21 123.4(8) . . ?
C20 C21 C22 118.4(7) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
C17 C22 C21 119.0(6) . . ?
C17 C22 Ir1 114.4(5) . . ?
C21 C22 Ir1 126.5(5) . . ?
N4 C23 C24 122.3(6) . . ?
N4 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 118.7(6) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 118.2(6) . . ?
C27 C26 C34 116.1(5) . . ?
C25 C26 C34 125.6(6) . . ?
N4 C27 C26 122.2(6) . . ?
N4 C27 C28 116.7(5) . . ?
C26 C27 C28 121.1(5) . . ?
N3 C28 C29 122.9(5) . . ?
N3 C28 C27 116.5(5) . . ?
C29 C28 C27 120.6(5) . . ?
C28 C29 C30 116.4(6) . . ?
C28 C29 C33 117.6(5) . . ?
C30 C29 C33 125.9(5) . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
N3 C32 C31 121.3(6) . . ?
N3 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
N5 C33 C34 110.7(6) . . ?
N5 C33 C29 128.6(6) . . ?
C34 C33 C29 120.7(5) . . ?
N6 C34 C33 105.6(5) . . ?
N6 C34 C26 130.6(6) . . ?
C33 C34 C26 123.8(6) . . ?
N5 C35 N6 113.7(5) . . ?
N5 C35 C36 126.3(6) . . ?
N6 C35 C36 120.0(6) . . ?
C49 C36 C37 122.0(6) . . ?
C49 C36 C35 119.5(7) . . ?
C37 C36 C35 118.3(7) . . ?
C38 C37 C36 123.3(7) . . ?
C38 C37 C42 118.3(7) . . ?
C36 C37 C42 118.4(7) . . ?
C39 C38 C37 120.9(9) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 121.5(10) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C41 C40 C39 119.5(10) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C42 121.9(9) . . ?
C40 C41 H41A 119.1 . . ?
C42 C41 H41A 119.1 . . ?
C43 C42 C37 119.1(7) . . ?
C43 C42 C41 123.0(8) . . ?
C37 C42 C41 117.9(8) . . ?
C42 C43 C44 122.2(7) . . ?
C42 C43 H43A 118.9 . . ?
C44 C43 H43A 118.9 . . ?
C45 C44 C43 122.2(8) . . ?
C45 C44 C49 118.3(9) . . ?
C43 C44 C49 119.5(7) . . ?
C44 C45 C46 120.3(9) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C47 121.7(9) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C48 C47 C46 120.0(10) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 121.7(9) . . ?
C47 C48 H48A 119.1 . . ?
C49 C48 H48A 119.1 . . ?
C36 C49 C48 123.4(7) . . ?
C36 C49 C44 118.7(7) . . ?
C48 C49 C44 118.0(7) . . ?
O1 C50 H50A 108.8 . . ?
O1 C50 H50B 109.2 . . ?
H50A C50 H50B 109.5 . . ?
O1 C50 H50C 110.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 H51D 109.5 . . ?
O2 C51 H51A 109.5 . . ?
H51D C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
H51D C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.139

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566988'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H32 Ir N6,F6 P, C4 H8 O2, C H4 O'
_chemical_formula_sum            'C54 H44 F6 Ir N6 O3 P'
_chemical_formula_weight         1162.12

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'
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                   13.0563(8)
_cell_length_b                   13.9709(9)
_cell_length_c                   26.8378(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.594(2)
_cell_angle_gamma                90
_cell_volume                     4827.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13588
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.99

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40483
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11143
_reflns_number_gt                8242
_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 (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11143
_refine_ls_number_parameters     653
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Ir1 Ir 0.79910(2) 0.22027(2) 0.85364(2) 0.03558(7) Uani 1 1 d . . . . .
P1 P 0.81581(17) 0.27620(13) 0.10110(8) 0.0774(6) Uani 1 1 d . . . . .
F1 F 0.8765(7) 0.2253(4) 0.0642(3) 0.173(4) Uani 1 1 d . . . . .
F2 F 0.8750(5) 0.2189(3) 0.1482(2) 0.1221(19) Uani 1 1 d . . . . .
F3 F 0.7462(8) 0.3226(7) 0.1340(3) 0.217(4) Uani 1 1 d . . . . .
F4 F 0.7563(6) 0.3305(5) 0.05432(19) 0.168(3) Uani 1 1 d . . . . .
F5 F 0.7415(7) 0.1875(5) 0.0918(3) 0.184(3) Uani 1 1 d . . . . .
F6 F 0.8913(8) 0.3585(5) 0.1132(4) 0.256(5) Uani 1 1 d . . . . .
O1 O 0.3837(6) 0.1779(5) 0.0726(3) 0.144(3) Uani 1 1 d . . . . .
O2 O 0.3158(5) 0.3093(5) 0.0966(3) 0.117(2) Uani 1 1 d . . . . .
O3 O 0.5221(4) 0.0293(4) 0.09445(18) 0.0935(16) Uani 1 1 d . . . . .
H3B H 0.4827 0.0761 0.0840 0.112 Uiso 1 1 d R U . . .
N1 N 0.6996(3) 0.1489(3) 0.79893(14) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.9039(3) 0.3005(3) 0.90163(16) 0.0428(9) Uani 1 1 d . . . . .
N3 N 0.8710(3) 0.0947(3) 0.89098(14) 0.0363(8) Uani 1 1 d . . . . .
N4 N 0.7017(3) 0.1906(3) 0.90830(15) 0.0398(9) Uani 1 1 d . . . . .
N5 N 0.8241(3) -0.1194(3) 1.03245(14) 0.0421(9) Uani 1 1 d . . . . .
N6 N 0.6872(3) -0.0351(3) 1.04734(14) 0.0423(9) Uani 1 1 d . . . . .
H6A H 0.6355 -0.0180 1.0614 0.051 Uiso 1 1 calc R U . . .
C1 C 0.7028(4) 0.0528(3) 0.78999(19) 0.0460(12) Uani 1 1 d . . . . .
H1A H 0.7517 0.0159 0.8107 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6373(5) 0.0087(4) 0.7520(2) 0.0548(13) Uani 1 1 d . . . . .
H2A H 0.6416 -0.0568 0.7467 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5645(5) 0.0639(4) 0.7218(2) 0.0659(16) Uani 1 1 d . . . . .
H3A H 0.5181 0.0356 0.6959 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5603(4) 0.1605(4) 0.7300(2) 0.0579(14) Uani 1 1 d . . . . .
H4A H 0.5116 0.1976 0.7092 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6286(4) 0.2037(3) 0.76900(19) 0.0437(11) Uani 1 1 d . . . . .
C6 C 0.6333(4) 0.3047(3) 0.78200(19) 0.0439(11) Uani 1 1 d . . . . .
C7 C 0.5639(5) 0.3719(4) 0.7581(2) 0.0587(14) Uani 1 1 d . . . . .
H7B H 0.5139 0.3539 0.7309 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5688(5) 0.4650(4) 0.7746(2) 0.0642(16) Uani 1 1 d . . . . .
H8A H 0.5217 0.5100 0.7589 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6441(5) 0.4916(4) 0.8147(2) 0.0602(15) Uani 1 1 d . . . . .
H9A H 0.6469 0.5545 0.8262 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7147(4) 0.4263(3) 0.8376(2) 0.0496(12) Uani 1 1 d . . . . .
H10A H 0.7657 0.4459 0.8640 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7115(4) 0.3305(3) 0.82194(18) 0.0420(11) Uani 1 1 d . . . . .
C12 C 0.8994(5) 0.3169(4) 0.9503(2) 0.0563(14) Uani 1 1 d . . . . .
H12A H 0.8448 0.2911 0.9642 0.068 Uiso 1 1 calc R U . . .
C13 C 0.9736(5) 0.3708(5) 0.9804(2) 0.0706(17) Uani 1 1 d . . . . .
H13A H 0.9692 0.3808 1.0143 0.085 Uiso 1 1 calc R U . . .
C14 C 1.0534(5) 0.4094(5) 0.9603(3) 0.0750(19) Uani 1 1 d . . . . .
H14A H 1.1034 0.4467 0.9801 0.090 Uiso 1 1 calc R U . . .
C15 C 1.0594(4) 0.3930(4) 0.9105(2) 0.0626(15) Uani 1 1 d . . . . .
H15A H 1.1130 0.4198 0.8963 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9850(4) 0.3360(3) 0.88110(19) 0.0448(11) Uani 1 1 d . . . . .
C17 C 0.9852(4) 0.3077(3) 0.8283(2) 0.0440(11) Uani 1 1 d . . . . .
C18 C 1.0624(4) 0.3348(4) 0.8016(2) 0.0576(14) Uani 1 1 d . . . . .
H18A H 1.1165 0.3740 0.8164 0.069 Uiso 1 1 calc R U . . .
C19 C 1.0581(5) 0.3036(5) 0.7533(3) 0.0695(18) Uani 1 1 d . . . . .
H19A H 1.1095 0.3218 0.7350 0.083 Uiso 1 1 calc R U . . .
C20 C 0.9785(6) 0.2455(5) 0.7315(3) 0.0687(17) Uani 1 1 d . . . . .
H20A H 0.9767 0.2237 0.6987 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9015(5) 0.2193(3) 0.7579(2) 0.0497(13) Uani 1 1 d . . . . .
H21A H 0.8477 0.1806 0.7422 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9014(4) 0.2491(3) 0.80788(19) 0.0416(11) Uani 1 1 d . . . . .
C23 C 0.6191(4) 0.2408(4) 0.9163(2) 0.0472(12) Uani 1 1 d . . . . .
H23A H 0.5978 0.2925 0.8952 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5637(4) 0.2193(4) 0.9544(2) 0.0518(14) Uani 1 1 d . . . . .
H24A H 0.5061 0.2556 0.9586 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5948(4) 0.1437(4) 0.98602(19) 0.0483(12) Uani 1 1 d . . . . .
H25A H 0.5589 0.1290 1.0122 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6801(3) 0.0892(3) 0.97872(16) 0.0351(9) Uani 1 1 d . . . . .
C27 C 0.7329(3) 0.1146(3) 0.93899(16) 0.0343(9) Uani 1 1 d . . . . .
C28 C 0.8229(3) 0.0629(3) 0.92958(16) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.8600(3) -0.0178(3) 0.95845(16) 0.0340(9) Uani 1 1 d . . . . .
C30 C 0.9469(3) -0.0649(3) 0.94627(18) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.9730 -0.1186 0.9646 0.048 Uiso 1 1 calc R U . . .
C31 C 0.9933(4) -0.0328(3) 0.90805(19) 0.0460(12) Uani 1 1 d . . . . .
H31A H 1.0508 -0.0645 0.8997 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9537(4) 0.0489(3) 0.88104(19) 0.0442(11) Uani 1 1 d . . . . .
H32A H 0.9868 0.0715 0.8553 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8045(4) -0.0439(3) 0.99843(17) 0.0379(10) Uani 1 1 d . . . . .
C34 C 0.7200(4) 0.0088(3) 1.00739(17) 0.0370(10) Uani 1 1 d . . . . .
C35 C 0.7510(4) -0.1102(3) 1.06080(18) 0.0420(11) Uani 1 1 d . . . . .
C36 C 0.7325(4) -0.1733(4) 1.1031(2) 0.0466(12) Uani 1 1 d . . . . .
C37 C 0.7372(4) -0.1330(5) 1.1517(2) 0.0548(15) Uani 1 1 d . . . . .
C38 C 0.7735(5) -0.0396(5) 1.1643(2) 0.0670(16) Uani 1 1 d . . . . .
H38A H 0.7954 -0.0011 1.1398 0.080 Uiso 1 1 calc R U . . .
C39 C 0.7765(6) -0.0056(6) 1.2119(3) 0.091(2) Uani 1 1 d . . . . .
H39A H 0.8004 0.0561 1.2199 0.109 Uiso 1 1 calc R U . . .
C40 C 0.7428(7) -0.0648(9) 1.2500(3) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.7450 -0.0410 1.2825 0.126 Uiso 1 1 calc R U . . .
C41 C 0.7093(7) -0.1512(9) 1.2393(3) 0.102(3) Uani 1 1 d . . . . .
H41A H 0.6879 -0.1883 1.2645 0.122 Uiso 1 1 calc R U . . .
C42 C 0.7047(5) -0.1898(6) 1.1905(2) 0.0699(19) Uani 1 1 d . . . . .
C43 C 0.6683(6) -0.2819(6) 1.1784(3) 0.082(2) Uani 1 1 d . . . . .
H43A H 0.6439 -0.3175 1.2033 0.098 Uiso 1 1 calc R U . . .
C44 C 0.6664(5) -0.3233(5) 1.1317(3) 0.0700(19) Uani 1 1 d . . . . .
C45 C 0.6340(6) -0.4198(6) 1.1197(4) 0.101(3) Uani 1 1 d . . . . .
H45A H 0.6118 -0.4575 1.1444 0.121 Uiso 1 1 calc R U . . .
C46 C 0.6348(7) -0.4569(6) 1.0740(4) 0.108(3) Uani 1 1 d . . . . .
H46A H 0.6139 -0.5200 1.0676 0.129 Uiso 1 1 calc R U . . .
C47 C 0.6663(6) -0.4030(5) 1.0357(3) 0.087(2) Uani 1 1 d . . . . .
H47A H 0.6656 -0.4302 1.0040 0.105 Uiso 1 1 calc R U . . .
C48 C 0.6978(5) -0.3114(4) 1.0442(3) 0.0622(16) Uani 1 1 d . . . . .
H48A H 0.7175 -0.2760 1.0180 0.075 Uiso 1 1 calc R U . . .
C49 C 0.7013(4) -0.2682(4) 1.0925(2) 0.0529(14) Uani 1 1 d . . . . .
C50 C 0.4891(7) 0.3122(9) 0.0880(4) 0.146(4) Uani 1 1 d . . . . .
H50A H 0.4784 0.3760 0.0994 0.175 Uiso 1 1 calc R U . . .
H50B H 0.5431 0.2818 0.1113 0.175 Uiso 1 1 calc R U . . .
H50C H 0.5088 0.3148 0.0552 0.175 Uiso 1 1 calc R U . . .
C51 C 0.3964(8) 0.2594(7) 0.0854(3) 0.095(3) Uani 1 1 d . . . . .
C52 C 0.2196(9) 0.2621(9) 0.0942(5) 0.148(5) Uani 1 1 d D U . . .
H52A H 0.2276 0.2048 0.1149 0.178 Uiso 0.44(2) 1 calc R U P A 1
H52B H 0.1921 0.2441 0.0597 0.178 Uiso 0.44(2) 1 calc R U P A 1
H52C H 0.2161 0.2108 0.0696 0.178 Uiso 0.56(2) 1 calc R U P A 2
H52D H 0.1646 0.3072 0.0820 0.178 Uiso 0.56(2) 1 calc R U P A 2
C53 C 0.1511(14) 0.329(2) 0.1130(13) 0.189(19) Uani 0.44(2) 1 d D U P A 1
H53A H 0.1280 0.3760 0.0875 0.227 Uiso 0.44(2) 1 calc R U P A 1
H53B H 0.1875 0.3603 0.1426 0.227 Uiso 0.44(2) 1 calc R U P A 1
H53C H 0.0921 0.2954 0.1214 0.227 Uiso 0.44(2) 1 calc R U P A 1
C53A C 0.2000(18) 0.222(2) 0.1416(5) 0.174(16) Uani 0.56(2) 1 d D U P A 2
H53D H 0.1753 0.1577 0.1362 0.208 Uiso 0.56(2) 1 calc R U P A 2
H53E H 0.1487 0.2602 0.1542 0.208 Uiso 0.56(2) 1 calc R U P A 2
H53F H 0.2632 0.2224 0.1657 0.208 Uiso 0.56(2) 1 calc R U P A 2
C54 C 0.4940(6) -0.0008(7) 0.1393(3) 0.107(3) Uani 1 1 d . . . . .
H54A H 0.5042 -0.0686 0.1428 0.128 Uiso 1 1 calc R U . . .
H54B H 0.4222 0.0141 0.1392 0.128 Uiso 1 1 calc R U . . .
H54C H 0.5361 0.0313 0.1671 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C22 2.001(5) . ?
Ir1 C11 2.020(5) . ?
Ir1 N2 2.049(4) . ?
Ir1 N1 2.050(4) . ?
Ir1 N4 2.136(4) . ?
Ir1 N3 2.156(4) . ?
P1 F6 1.515(7) . ?
P1 F3 1.515(6) . ?
P1 F1 1.542(6) . ?
P1 F4 1.559(5) . ?
P1 F5 1.568(6) . ?
P1 F2 1.583(5) . ?
O1 C51 1.193(11) . ?
O2 C51 1.337(11) . ?
O2 C52 1.410(10) . ?
O3 C54 1.381(7) . ?
O3 H3B 0.8498 . ?
N1 C5 1.358(6) . ?
N1 C1 1.365(6) . ?
N2 C12 1.337(6) . ?
N2 C16 1.366(6) . ?
N3 C32 1.320(5) . ?
N3 C28 1.371(5) . ?
N4 C23 1.333(6) . ?
N4 C27 1.365(6) . ?
N5 C35 1.323(6) . ?
N5 C33 1.391(6) . ?
N6 C35 1.351(6) . ?
N6 C34 1.364(5) . ?
N6 H6A 0.8600 . ?
C1 C2 1.363(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.451(6) . ?
C6 C7 1.386(7) . ?
C6 C11 1.399(7) . ?
C7 C8 1.372(8) . ?
C7 H7B 0.9300 . ?
C8 C9 1.382(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.402(7) . ?
C10 H10A 0.9300 . ?
C12 C13 1.378(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.363(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.393(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.471(7) . ?
C17 C18 1.385(7) . ?
C17 C22 1.402(7) . ?
C18 C19 1.358(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.405(7) . ?
C21 H21A 0.9300 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.390(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.408(6) . ?
C26 C34 1.411(6) . ?
C27 C28 1.438(6) . ?
C28 C29 1.407(6) . ?
C29 C30 1.396(6) . ?
C29 C33 1.438(6) . ?
C30 C31 1.351(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.404(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(6) . ?
C35 C36 1.488(6) . ?
C36 C49 1.403(8) . ?
C36 C37 1.412(7) . ?
C37 C38 1.410(9) . ?
C37 C42 1.428(7) . ?
C38 C39 1.356(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.441(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.299(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.410(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.391(11) . ?
C43 C44 1.377(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.434(11) . ?
C44 C49 1.436(8) . ?
C45 C46 1.333(11) . ?
C45 H45A 0.9300 . ?
C46 C47 1.390(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.352(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.425(9) . ?
C48 H48A 0.9300 . ?
C50 C51 1.408(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 C53 1.442(14) . ?
C52 C53A 1.449(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
C22 Ir1 C11 88.69(19) . . ?
C22 Ir1 N2 80.31(19) . . ?
C11 Ir1 N2 96.86(19) . . ?
C22 Ir1 N1 93.82(18) . . ?
C11 Ir1 N1 79.77(18) . . ?
N2 Ir1 N1 173.34(15) . . ?
C22 Ir1 N4 174.62(18) . . ?
C11 Ir1 N4 94.41(16) . . ?
N2 Ir1 N4 94.93(16) . . ?
N1 Ir1 N4 91.07(14) . . ?
C22 Ir1 N3 99.54(17) . . ?
C11 Ir1 N3 171.18(16) . . ?
N2 Ir1 N3 87.72(14) . . ?
N1 Ir1 N3 96.40(14) . . ?
N4 Ir1 N3 77.64(14) . . ?
F6 P1 F3 89.0(6) . . ?
F6 P1 F1 95.9(6) . . ?
F3 P1 F1 174.2(6) . . ?
F6 P1 F4 91.3(4) . . ?
F3 P1 F4 89.7(4) . . ?
F1 P1 F4 87.0(4) . . ?
F6 P1 F5 176.2(4) . . ?
F3 P1 F5 90.9(6) . . ?
F1 P1 F5 84.5(5) . . ?
F4 P1 F5 92.6(4) . . ?
F6 P1 F2 90.0(4) . . ?
F3 P1 F2 90.7(4) . . ?
F1 P1 F2 92.6(4) . . ?
F4 P1 F2 178.7(4) . . ?
F5 P1 F2 86.2(3) . . ?
C51 O2 C52 118.4(8) . . ?
C54 O3 H3B 106.7 . . ?
C5 N1 C1 119.3(4) . . ?
C5 N1 Ir1 115.9(3) . . ?
C1 N1 Ir1 124.8(3) . . ?
C12 N2 C16 119.7(5) . . ?
C12 N2 Ir1 125.1(4) . . ?
C16 N2 Ir1 115.2(3) . . ?
C32 N3 C28 119.2(4) . . ?
C32 N3 Ir1 127.4(3) . . ?
C28 N3 Ir1 113.3(3) . . ?
C23 N4 C27 118.8(4) . . ?
C23 N4 Ir1 126.7(3) . . ?
C27 N4 Ir1 114.4(3) . . ?
C35 N5 C33 103.4(4) . . ?
C35 N6 C34 107.4(4) . . ?
C35 N6 H6A 126.3 . . ?
C34 N6 H6A 126.3 . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 119.2(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 126.7(5) . . ?
C7 C6 C11 121.1(5) . . ?
C7 C6 C5 123.3(5) . . ?
C11 C6 C5 115.5(5) . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7B 119.9 . . ?
C6 C7 H7B 119.9 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C6 C11 C10 117.2(5) . . ?
C6 C11 Ir1 114.6(3) . . ?
C10 C11 Ir1 128.0(4) . . ?
N2 C12 C13 121.7(6) . . ?
N2 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 120.0(6) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N2 C16 C15 119.6(5) . . ?
N2 C16 C17 114.6(4) . . ?
C15 C16 C17 125.8(5) . . ?
C18 C17 C22 123.0(5) . . ?
C18 C17 C16 122.9(5) . . ?
C22 C17 C16 114.1(4) . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C22 122.0(6) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C17 C22 C21 115.0(5) . . ?
C17 C22 Ir1 115.7(4) . . ?
C21 C22 Ir1 129.3(4) . . ?
N4 C23 C24 122.8(5) . . ?
N4 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 118.2(4) . . ?
C25 C26 C34 126.2(4) . . ?
C27 C26 C34 115.5(4) . . ?
N4 C27 C26 121.3(4) . . ?
N4 C27 C28 117.1(4) . . ?
C26 C27 C28 121.6(4) . . ?
N3 C28 C29 121.1(4) . . ?
N3 C28 C27 117.4(4) . . ?
C29 C28 C27 121.5(4) . . ?
C30 C29 C28 117.8(4) . . ?
C30 C29 C33 125.9(4) . . ?
C28 C29 C33 116.3(4) . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 119.2(4) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
N3 C32 C31 122.2(4) . . ?
N3 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C34 C33 N5 110.8(4) . . ?
C34 C33 C29 120.8(4) . . ?
N5 C33 C29 128.3(4) . . ?
N6 C34 C33 105.2(4) . . ?
N6 C34 C26 130.6(4) . . ?
C33 C34 C26 124.2(4) . . ?
N5 C35 N6 113.2(4) . . ?
N5 C35 C36 127.2(4) . . ?
N6 C35 C36 119.6(4) . . ?
C49 C36 C37 122.0(5) . . ?
C49 C36 C35 119.0(5) . . ?
C37 C36 C35 118.7(5) . . ?
C38 C37 C36 123.5(5) . . ?
C38 C37 C42 117.9(6) . . ?
C36 C37 C42 118.6(6) . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 120.2(8) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 120.6(8) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 121.4(8) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C43 C42 C41 122.0(7) . . ?
C43 C42 C37 118.4(6) . . ?
C41 C42 C37 119.6(8) . . ?
C44 C43 C42 123.6(6) . . ?
C44 C43 H43A 118.2 . . ?
C42 C43 H43A 118.2 . . ?
C43 C44 C45 124.0(7) . . ?
C43 C44 C49 118.8(7) . . ?
C45 C44 C49 117.2(7) . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45A 119.2 . . ?
C44 C45 H45A 119.2 . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C48 C47 C46 120.4(8) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 121.2(6) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C36 C49 C48 123.3(5) . . ?
C36 C49 C44 118.4(6) . . ?
C48 C49 C44 118.3(6) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 O2 119.0(9) . . ?
O1 C51 C50 126.3(10) . . ?
O2 C51 C50 114.7(9) . . ?
O2 C52 C53 106.4(12) . . ?
O2 C52 C53A 115.2(13) . . ?
O2 C52 H52A 110.5 . . ?
C53 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
C53 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?
O2 C52 H52C 108.5 . . ?
C53A C52 H52C 108.5 . . ?
O2 C52 H52D 108.5 . . ?
C53A C52 H52D 108.5 . . ?
H52C C52 H52D 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53A H53D 109.5 . . ?
C52 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
O3 C54 H54A 109.5 . . ?
O3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.100

_shelxl_version_number           2014/6

