# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_pl18
_database_code_depnum_ccdc_archive 'CCDC 1818407'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H46 Ir N6, F6 P'
_chemical_formula_sum            'C46 H46 F6 Ir N6 P'
_chemical_formula_weight         1020.06
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   17.2258(6)
_cell_length_b                   19.4733(8)
_cell_length_c                   25.4230(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8528.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8204
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8104.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6456
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21102
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2341
_reflns_number_total             3653
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.078
_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)+(0.0301P)²+63.7951P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0934
_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. Restrained distances
 C19-C20 = C20-C21 = C21-C22 = C21-C23
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C22 \\sim C23: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C7(H7), C6(H6), C1(H1), C16(H16), C2(H2), C3(H3), C15(H15),
 C9(H9), C4(H4), C14(H14)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.7500 0.52412(2) 0.5000 0.04186(12) Uani 1 2 d S T P A 1
P1 P 0.5000 0.7500 0.2931(2) 0.1183(16) Uani 1 2 d S T P B 1
N1 N 0.6849(3) 0.4379(3) 0.5277(2) 0.0473(13) Uani 1 1 d . . . A 1
N2 N 0.7008(3) 0.5346(3) 0.4271(2) 0.0467(13) Uani 1 1 d . . . A 1
N3 N 0.6864(3) 0.5944(3) 0.3534(2) 0.0565(14) Uani 1 1 d . . . A 1
C18 C 0.6368(4) 0.5080(4) 0.4008(3) 0.0531(17) Uani 1 1 d . . . A 1
C11 C 0.8167(4) 0.5999(3) 0.4691(3) 0.0487(16) Uani 1 1 d . . . A 1
C13 C 0.6281(4) 0.5453(4) 0.3542(3) 0.0541(17) Uani 1 1 d . . . A 1
C17 C 0.5855(4) 0.4556(4) 0.4133(3) 0.064(2) Uani 1 1 d . . . A 1
H17 H 0.5904 0.4307 0.4444 0.077 Uiso 1 1 calc R . . A 1
C12 C 0.7285(4) 0.5860(3) 0.3978(2) 0.0496(17) Uani 1 1 d . . . A 1
C5 C 0.7147(4) 0.3752(3) 0.5166(2) 0.0524(17) Uani 1 1 d . . . A 1
C8 C 0.8984(5) 0.7065(4) 0.4196(4) 0.084(3) Uani 1 1 d . . . A 1
H8 H 0.9246 0.7430 0.4041 0.101 Uiso 1 1 calc R . . A 1
C7 C 0.9210(5) 0.6819(4) 0.4680(4) 0.078(2) Uani 1 1 d . . . A 1
H7 H 0.9643 0.7008 0.4843 0.093 Uiso 1 1 calc R . . A 1
C6 C 0.8810(4) 0.6301(4) 0.4928(3) 0.0616(18) Uani 1 1 d . . . A 1
H6 H 0.8971 0.6150 0.5257 0.074 Uiso 1 1 calc R . . A 1
C1 C 0.6201(4) 0.4422(4) 0.5565(3) 0.0619(19) Uani 1 1 d . . . A 1
H1 H 0.5996 0.4853 0.5637 0.074 Uiso 1 1 calc R . . A 1
C16 C 0.5273(4) 0.4418(4) 0.3779(3) 0.078(2) Uani 1 1 d . . . A 1
H16 H 0.4917 0.4072 0.3852 0.093 Uiso 1 1 calc R . . A 1
C2 C 0.5826(5) 0.3850(5) 0.5759(3) 0.076(2) Uani 1 1 d . . . A 1
H2 H 0.5377 0.3894 0.5960 0.092 Uiso 1 1 calc R . . A 1
C3 C 0.6127(5) 0.3219(5) 0.5649(4) 0.089(3) Uani 1 1 d . . . A 1
H3 H 0.5887 0.2827 0.5779 0.107 Uiso 1 1 calc R . . A 1
C10 C 0.7952(4) 0.6239(3) 0.4187(3) 0.0516(16) Uani 1 1 d . . . A 1
C15 C 0.5207(5) 0.4788(5) 0.3314(3) 0.082(3) Uani 1 1 d . . . A 1
H15 H 0.4811 0.4674 0.3081 0.098 Uiso 1 1 calc R . . A 1
C9 C 0.8360(4) 0.6761(4) 0.3945(3) 0.068(2) Uani 1 1 d . . . A 1
H9 H 0.8215 0.6908 0.3611 0.082 Uiso 1 1 calc R . . A 1
C4 C 0.6791(5) 0.3161(4) 0.5344(3) 0.077(2) Uani 1 1 d . . . A 1
H4 H 0.6993 0.2732 0.5262 0.093 Uiso 1 1 calc R . . A 1
C14 C 0.5696(5) 0.5309(4) 0.3184(3) 0.073(2) Uani 1 1 d . . . A 1
H14 H 0.5642 0.5556 0.2873 0.087 Uiso 1 1 calc R . . A 1
F3 F 0.5841(4) 0.7722(4) 0.2949(5) 0.237(6) Uani 1 1 d . . . B 1
F1 F 0.4764(5) 0.8023(4) 0.3379(4) 0.197(4) Uani 1 1 d . . . B 1
F2 F 0.5222(6) 0.6946(6) 0.2545(4) 0.262(6) Uani 1 1 d . . . B 1
C22 C 0.8187(8) 0.5734(7) 0.1931(5) 0.185(6) Uani 1 1 d D U . A 1
H22A H 0.8561 0.6093 0.1878 0.278 Uiso 1 1 calc GR . . A 1
H22B H 0.8029 0.5553 0.1596 0.278 Uiso 1 1 calc GR . . A 1
H22C H 0.8415 0.5374 0.2138 0.278 Uiso 1 1 calc GR . . A 1
C23 C 0.7050(8) 0.6506(6) 0.1886(4) 0.145(4) Uani 1 1 d D U . A 1
H23A H 0.6568 0.6622 0.2054 0.217 Uiso 1 1 calc GR . . A 1
H23B H 0.6947 0.6298 0.1551 0.217 Uiso 1 1 calc GR . . A 1
H23C H 0.7352 0.6915 0.1837 0.217 Uiso 1 1 calc GR . . A 1
C21 C 0.7481(6) 0.6023(6) 0.2218(3) 0.114(2) Uani 1 1 d D U . A 1
H21 H 0.7131 0.5629 0.2257 0.136 Uiso 1 1 calc R . . A 1
C19 C 0.6989(6) 0.6435(6) 0.3106(3) 0.111(2) Uani 1 1 d D U . A 1
H19A H 0.7105 0.6882 0.3255 0.133 Uiso 1 1 calc R . . A 1
H19B H 0.6513 0.6478 0.2904 0.133 Uiso 1 1 calc R . . A 1
C20 C 0.7647(5) 0.6227(6) 0.2737(3) 0.112(2) Uani 1 1 d D U . A 1
H20A H 0.8004 0.6611 0.2717 0.135 Uiso 1 1 calc R . . A 1
H20B H 0.7924 0.5852 0.2904 0.135 Uiso 1 1 calc R . . A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.138(5) . ?
Ir1 N1 2.138(5) 7_645 ?
Ir1 N2 2.048(5) . ?
Ir1 N2 2.048(5) 7_645 ?
Ir1 C11 2.029(6) 7_645 ?
Ir1 C11 2.029(6) . ?
P1 F3 1.512(7) 6_564 ?
P1 F3 1.512(7) . ?
P1 F1 1.581(8) 6_564 ?
P1 F1 1.581(8) . ?
P1 F2 1.506(8) 6_564 ?
P1 F2 1.506(8) . ?
N1 C5 1.354(8) . ?
N1 C1 1.338(8) . ?
N2 C18 1.390(8) . ?
N2 C12 1.336(8) . ?
N3 C13 1.386(8) . ?
N3 C12 1.353(8) . ?
N3 C19 1.464(10) . ?
C18 C13 1.398(9) . ?
C18 C17 1.387(10) . ?
C11 C6 1.392(9) . ?
C11 C10 1.412(9) . ?
C13 C14 1.387(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.374(9) . ?
C12 C10 1.464(9) . ?
C5 C5 1.480(13) 7_645 ?
C5 C4 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.376(11) . ?
C8 C9 1.383(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.374(10) . ?
C6 H6 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.378(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.389(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(11) . ?
C10 C9 1.380(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.361(11) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.526(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C21 1.466(11) . ?
C21 H21 0.9800 . ?
C21 C20 1.407(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.526(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N1 76.5(3) . 7_645 ?
N2 Ir1 N1 89.89(19) . 7_645 ?
N2 Ir1 N1 99.14(19) 7_645 7_645 ?
N2 Ir1 N1 99.1(2) . . ?
N2 Ir1 N1 89.89(19) 7_645 . ?
N2 Ir1 N2 168.5(3) . 7_645 ?
C11 Ir1 N1 98.4(2) . 7_645 ?
C11 Ir1 N1 174.7(2) . . ?
C11 Ir1 N1 174.7(2) 7_645 7_645 ?
C11 Ir1 N1 98.4(2) 7_645 . ?
C11 Ir1 N2 92.5(2) . 7_645 ?
C11 Ir1 N2 92.5(2) 7_645 . ?
C11 Ir1 N2 79.1(2) 7_645 7_645 ?
C11 Ir1 N2 79.1(2) . . ?
C11 Ir1 C11 86.6(3) 7_645 . ?
F3 P1 F3 176.5(11) . 6_564 ?
F3 P1 F1 85.2(5) 6_564 . ?
F3 P1 F1 92.3(6) . . ?
F3 P1 F1 92.3(6) 6_564 6_564 ?
F3 P1 F1 85.2(5) . 6_564 ?
F1 P1 F1 87.8(8) 6_564 . ?
F2 P1 F3 93.4(6) 6_564 . ?
F2 P1 F3 88.9(6) 6_564 6_564 ?
F2 P1 F3 93.4(6) . 6_564 ?
F2 P1 F3 88.9(6) . . ?
F2 P1 F1 174.2(7) . . ?
F2 P1 F1 174.2(7) 6_564 6_564 ?
F2 P1 F1 86.7(5) 6_564 . ?
F2 P1 F1 86.7(5) . 6_564 ?
F2 P1 F2 98.9(9) 6_564 . ?
C5 N1 Ir1 116.1(4) . . ?
C1 N1 Ir1 124.7(5) . . ?
C1 N1 C5 119.1(6) . . ?
C18 N2 Ir1 136.5(5) . . ?
C12 N2 Ir1 115.6(4) . . ?
C12 N2 C18 107.2(5) . . ?
C13 N3 C19 124.7(6) . . ?
C12 N3 C13 107.0(5) . . ?
C12 N3 C19 128.3(7) . . ?
N2 C18 C13 107.4(6) . . ?
C17 C18 N2 132.1(6) . . ?
C17 C18 C13 120.6(6) . . ?
C6 C11 Ir1 126.1(5) . . ?
C6 C11 C10 117.6(6) . . ?
C10 C11 Ir1 116.3(5) . . ?
N3 C13 C18 107.1(6) . . ?
C14 C13 N3 130.9(7) . . ?
C14 C13 C18 122.0(7) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 C18 117.3(7) . . ?
C16 C17 H17 121.4 . . ?
N2 C12 N3 111.4(6) . . ?
N2 C12 C10 117.1(5) . . ?
N3 C12 C10 131.5(6) . . ?
N1 C5 C5 115.5(4) . 7_645 ?
N1 C5 C4 121.0(7) . . ?
C4 C5 C5 123.5(5) . 7_645 ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(8) . . ?
C9 C8 H8 120.6 . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.6(8) . . ?
C6 C7 H7 119.2 . . ?
C11 C6 H6 119.7 . . ?
C7 C6 C11 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(7) . . ?
C2 C1 H1 118.7 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.1(8) . . ?
C15 C16 H16 119.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C11 C10 C12 111.6(6) . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 C12 127.5(6) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 C16 122.8(7) . . ?
C14 C15 H15 118.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C13 C14 H14 121.9 . . ?
C15 C14 C13 116.2(7) . . ?
C15 C14 H14 121.9 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C22 C21 H21 104.5 . . ?
C23 C21 C22 111.4(9) . . ?
C23 C21 H21 104.5 . . ?
C20 C21 C22 113.0(10) . . ?
C20 C21 C23 117.5(10) . . ?
C20 C21 H21 104.5 . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N3 C19 C20 113.0(8) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20A 107.3 . . ?
C21 C20 H20B 107.3 . . ?
C19 C20 H20A 107.3 . . ?
C19 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END
#
_vrf_PLAT230_pl18                
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors
RESPONSE: Atom assignment is correct.
;
_vrf_PLAT260_pl18                
;
PROBLEM: Large Average Ueq of Residue 
RESPONSE: Atom assignment is correct and no disorder is found.
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1818409'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H70 Ir N6, F6 P'
_chemical_formula_sum            'C58 H70 F6 Ir N6 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1188.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.724(2)
_cell_length_b                   23.066(2)
_cell_length_c                   15.945(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.863(3)
_cell_angle_gamma                90
_cell_volume                     5961.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9093
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      28.3
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424

_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            33931
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             5232
_reflns_number_gt                4843
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1480
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.162
_refine_ls_number_reflns         5232
_refine_ls_number_parameters     294
_refine_ls_number_restraints     7
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+17.6744P] 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         2.126
_refine_diff_density_min         -0.715
_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 0.0033 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'
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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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
Ir Ir1 0.5 0.22117(2) 0.25 0.04298(15) Uani d T P S 1 . .
P P1 0.5 0.59143(16) 0.25 0.0971(12) Uani d T P S 1 . .
N N3 0.5359(3) 0.2943(2) 0.3402(4) 0.0486(11) Uani d . . . 1 . .
N N1 0.6064(3) 0.2123(2) 0.2297(4) 0.0487(12) Uani d . . . 1 . .
C C7 0.4672(4) 0.1582(3) 0.1546(5) 0.0518(14) Uani d . . . 1 . .
N N2 0.6823(4) 0.1633(2) 0.1732(4) 0.0601(14) Uani d . . . 1 . .
C C14 0.6858(4) 0.2350(3) 0.2687(4) 0.0502(13) Uani d . . . 1 . .
C C13 0.6061(4) 0.1699(3) 0.1734(4) 0.0509(13) Uani d . . . 1 . .
C C12 0.5282(4) 0.1397(3) 0.1256(5) 0.0546(15) Uani d . . . 1 . .
C C6 0.5214(4) 0.3468(2) 0.3012(4) 0.0493(13) Uani d . . . 1 . .
C C4 0.5729(5) 0.2910(3) 0.4322(5) 0.0618(17) Uani d . . . 1 . .
H H4 0.5824 0.2547 0.4598 0.074 Uiso calc U . R 1 . .
C C8 0.3889(4) 0.1322(3) 0.1113(5) 0.0606(16) Uani d . . . 1 . .
H H8 0.3467 0.1436 0.1282 0.073 Uiso calc U . R 1 . .
C C15 0.7332(4) 0.2030(3) 0.2323(5) 0.0551(15) Uani d . . . 1 . .
C C19 0.7205(5) 0.2789(3) 0.3317(6) 0.0621(18) Uani d . . . 1 . .
H H19 0.6893 0.2996 0.3564 0.075 Uiso calc U . R 1 . .
C C5 0.5437(5) 0.3962(3) 0.3521(5) 0.0671(18) Uani d . . . 1 . .
H H5 0.5326 0.4321 0.323 0.081 Uiso calc U . R 1 . .
C C16 0.8173(5) 0.2152(3) 0.2584(6) 0.070(2) Uani d . . . 1 . .
H H16 0.8492 0.1944 0.2348 0.084 Uiso calc U . R 1 . .
C C3 0.5968(6) 0.3390(3) 0.4861(5) 0.073(2) Uani d . . . 1 . .
H H3 0.6226 0.3351 0.5495 0.088 Uiso calc U . R 1 . .
C C11 0.5116(6) 0.0977(3) 0.0575(6) 0.075(2) Uani d . . . 1 . .
H H11 0.5529 0.0863 0.0392 0.089 Uiso calc U . R 1 . .
F F4 0.5842(5) 0.5870(5) 0.3379(7) 0.201(5) Uani d . . . 1 . .
C C2 0.5828(6) 0.3936(4) 0.4465(6) 0.076(2) Uani d . . . 1 . .
C C9 0.3731(5) 0.0902(3) 0.0446(6) 0.075(2) Uani d . . . 1 . .
H H9 0.321 0.0735 0.0178 0.09 Uiso calc U . R 1 . .
C C17 0.8502(5) 0.2592(4) 0.3199(6) 0.077(2) Uani d . . . 1 . .
H H17 0.9057 0.2683 0.3379 0.092 Uiso calc U . R 1 . .
C C20 0.7120(5) 0.1158(4) 0.1348(6) 0.076(2) Uani d . . . 1 . .
H H20A 0.7621 0.1276 0.129 0.091 Uiso calc U . R 1 . .
H H20B 0.671 0.1068 0.074 0.091 Uiso calc U . R 1 . .
C C18 0.8037(5) 0.2910(4) 0.3568(6) 0.074(2) Uani d . . . 1 . .
H H18 0.8287 0.3206 0.3985 0.089 Uiso calc U . R 1 . .
C C10 0.4350(6) 0.0731(4) 0.0176(6) 0.080(2) Uani d . . . 1 . .
H H10 0.4244 0.045 -0.0276 0.096 Uiso calc U . R 1 . .
F F1 0.5 0.6603(5) 0.25 0.218(8) Uani d T P S 1 . .
F F3 0.5 0.5254(4) 0.25 0.295(12) Uani d T P S 1 . .
F F2 0.5494(6) 0.5957(5) 0.1864(8) 0.191(4) Uani d . . . 1 . .
C C21 0.7297(7) 0.0602(4) 0.1960(8) 0.094(3) Uani d . . . 1 . .
H H21A 0.7729 0.0685 0.2558 0.112 Uiso calc U . R 1 . .
H H21B 0.6804 0.0495 0.2046 0.112 Uiso calc U . R 1 . .
C C1 0.6027(9) 0.4488(4) 0.5048(8) 0.127(5) Uani d . . . 1 . .
H H1A 0.645 0.4702 0.4952 0.191 Uiso calc U . R 1 . .
H H1B 0.6215 0.4386 0.5684 0.191 Uiso calc U . R 1 . .
H H1C 0.5539 0.4723 0.4873 0.191 Uiso calc U . R 1 . .
C C22 0.7554(7) 0.0115(4) 0.1535(9) 0.105(3) Uani d . . D 1 . .
H H22A 0.8108 0.0196 0.1585 0.126 Uiso calc U . R 1 . .
H H22B 0.7196 0.0111 0.0887 0.126 Uiso calc U . R 1 . .
C C26 0.8207(18) -0.1354(10) 0.4328(17) 0.272(13) Uiso d . . D 1 . .
H H26A 0.7636 -0.1426 0.4224 0.327 Uiso calc U . R 1 . .
H H26B 0.843 -0.1076 0.4825 0.327 Uiso calc U . R 1 . .
C C29 0.9018(12) -0.2718(6) 0.5666(14) 0.144(6) Uiso d . . D 1 . .
H H29A 0.9417 -0.2708 0.5401 0.216 Uiso calc U . R 1 . .
H H29B 0.8708 -0.3072 0.5495 0.216 Uiso calc U . R 1 . .
H H29C 0.9296 -0.2698 0.6322 0.216 Uiso calc U . R 1 . .
C C27 0.8688(12) -0.1919(8) 0.4619(13) 0.166(6) Uiso d . . D 1 . .
H H27A 0.8564 -0.2171 0.4094 0.199 Uiso calc U . R 1 . .
H H27B 0.9276 -0.1841 0.4885 0.199 Uiso calc U . R 1 . .
C C24 0.7932(10) -0.0532(7) 0.2938(10) 0.154(6) Uiso d . . D 1 . .
H H24A 0.753 -0.037 0.3141 0.185 Uiso calc U . R 1 . .
H H24B 0.84 -0.0269 0.315 0.185 Uiso calc U . R 1 . .
C C25 0.8232(13) -0.1092(7) 0.3468(13) 0.173(7) Uiso d . . D 1 . .
H H25A 0.7981 -0.1389 0.3008 0.207 Uiso calc U . R 1 . .
H H25B 0.8814 -0.1099 0.3589 0.207 Uiso calc U . R 1 . .
C C23 0.7556(14) -0.0491(7) 0.1906(11) 0.220(9) Uiso d . . D 1 . .
H H23A 0.6992 -0.063 0.168 0.264 Uiso calc U . R 1 . .
H H23B 0.7858 -0.0746 0.1667 0.264 Uiso calc U . R 1 . .
C C28 0.8434(19) -0.2203(12) 0.532(2) 0.37(3) Uiso d . . D 1 . .
H H28A 0.7865 -0.2331 0.5038 0.438 Uiso calc U . R 1 . .
H H28B 0.8498 -0.1937 0.5815 0.438 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
Ir1 C7 . 2.013(6) ?
Ir1 C7 2_655 2.013(6) ?
Ir1 N1 . 2.048(6) ?
Ir1 N1 2_655 2.049(6) ?
Ir1 N3 2_655 2.140(5) ?
Ir1 N3 . 2.140(5) ?
P1 F3 . 1.523(10) ?
P1 F4 2_655 1.584(9) ?
P1 F4 . 1.584(9) ?
P1 F2 2_655 1.588(9) ?
P1 F2 . 1.588(9) ?
P1 F1 . 1.588(12) ?
N3 C6 . 1.338(8) ?
N3 C4 . 1.345(9) ?
N1 C13 . 1.327(8) ?
N1 C14 . 1.390(9) ?
C7 C12 . 1.402(10) ?
C7 C8 . 1.409(10) ?
N2 C13 . 1.360(8) ?
N2 C15 . 1.361(9) ?
N2 C20 . 1.454(9) ?
C14 C19 . 1.384(10) ?
C14 C15 . 1.408(10) ?
C13 C12 . 1.456(9) ?
C12 C11 . 1.395(9) ?
C6 C5 . 1.361(9) ?
C6 C6 2_655 1.496(12) ?
C4 C3 . 1.360(10) ?
C4 H4 . 0.93 ?
C8 C9 . 1.380(10) ?
C8 H8 . 0.93 ?
C15 C16 . 1.404(11) ?
C19 C18 . 1.391(12) ?
C19 H19 . 0.93 ?
C5 C2 . 1.381(11) ?
C5 H5 . 0.93 ?
C16 C17 . 1.367(13) ?
C16 H16 . 0.93 ?
C3 C2 . 1.387(12) ?
C3 H3 . 0.93 ?
C11 C10 . 1.368(12) ?
C11 H11 . 0.93 ?
C2 C1 . 1.530(11) ?
C9 C10 . 1.388(12) ?
C9 H9 . 0.93 ?
C17 C18 . 1.400(14) ?
C17 H17 . 0.93 ?
C20 C21 . 1.563(13) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C18 H18 . 0.93 ?
C10 H10 . 0.93 ?
C21 C22 . 1.476(13) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C22 C23 . 1.517(9) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C26 C25 . 1.517(10) ?
C26 C27 . 1.522(10) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C29 C28 . 1.525(10) ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
C27 C28 . 1.511(10) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C24 C23 . 1.507(10) ?
C24 C25 . 1.517(9) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C28 H28A . 0.97 ?
C28 H28B . 0.97 ?

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
C7 Ir1 C7 . 2_655 87.5(4) ?
C7 Ir1 N1 . . 79.1(2) ?
C7 Ir1 N1 2_655 . 92.6(2) ?
C7 Ir1 N1 . 2_655 92.6(2) ?
C7 Ir1 N1 2_655 2_655 79.1(2) ?
N1 Ir1 N1 . 2_655 168.6(3) ?
C7 Ir1 N3 . 2_655 98.3(3) ?
C7 Ir1 N3 2_655 2_655 173.7(2) ?
N1 Ir1 N3 . 2_655 90.8(2) ?
N1 Ir1 N3 2_655 2_655 98.2(2) ?
C7 Ir1 N3 . . 173.7(2) ?
C7 Ir1 N3 2_655 . 98.3(3) ?
N1 Ir1 N3 . . 98.2(2) ?
N1 Ir1 N3 2_655 . 90.8(2) ?
N3 Ir1 N3 2_655 . 75.9(3) ?
F3 P1 F4 . 2_655 86.3(5) ?
F3 P1 F4 . . 86.3(5) ?
F4 P1 F4 2_655 . 172.6(9) ?
F3 P1 F2 . 2_655 93.6(4) ?
F4 P1 F2 2_655 2_655 90.2(6) ?
F4 P1 F2 . 2_655 90.3(6) ?
F3 P1 F2 . . 93.6(4) ?
F4 P1 F2 2_655 . 90.3(6) ?
F4 P1 F2 . . 90.2(6) ?
F2 P1 F2 2_655 . 172.9(8) ?
F3 P1 F1 . . 180.0 ?
F4 P1 F1 2_655 . 93.7(5) ?
F4 P1 F1 . . 93.7(5) ?
F2 P1 F1 2_655 . 86.4(4) ?
F2 P1 F1 . . 86.4(4) ?
C6 N3 C4 . . 118.4(6) ?
C6 N3 Ir1 . . 116.9(4) ?
C4 N3 Ir1 . . 124.7(5) ?
C13 N1 C14 . . 107.8(6) ?
C13 N1 Ir1 . . 115.4(4) ?
C14 N1 Ir1 . . 136.2(4) ?
C12 C7 C8 . . 116.6(6) ?
C12 C7 Ir1 . . 116.3(5) ?
C8 C7 Ir1 . . 127.1(5) ?
C13 N2 C15 . . 107.7(5) ?
C13 N2 C20 . . 127.9(6) ?
C15 N2 C20 . . 123.1(6) ?
C19 C14 N1 . . 132.2(7) ?
C19 C14 C15 . . 121.3(7) ?
N1 C14 C15 . . 106.5(6) ?
N1 C13 N2 . . 110.6(6) ?
N1 C13 C12 . . 116.7(6) ?
N2 C13 C12 . . 132.6(6) ?
C11 C12 C7 . . 121.3(7) ?
C11 C12 C13 . . 126.6(6) ?
C7 C12 C13 . . 112.1(5) ?
N3 C6 C5 . . 121.7(6) ?
N3 C6 C6 . 2_655 115.1(3) ?
C5 C6 C6 . 2_655 123.2(4) ?
N3 C4 C3 . . 122.2(7) ?
N3 C4 H4 . . 118.9 ?
C3 C4 H4 . . 118.9 ?
C9 C8 C7 . . 121.9(7) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
N2 C15 C16 . . 131.9(7) ?
N2 C15 C14 . . 107.3(6) ?
C16 C15 C14 . . 120.7(7) ?
C14 C19 C18 . . 117.6(8) ?
C14 C19 H19 . . 121.2 ?
C18 C19 H19 . . 121.2 ?
C6 C5 C2 . . 120.7(7) ?
C6 C5 H5 . . 119.6 ?
C2 C5 H5 . . 119.6 ?
C17 C16 C15 . . 117.2(8) ?
C17 C16 H16 . . 121.4 ?
C15 C16 H16 . . 121.4 ?
C4 C3 C2 . . 119.9(7) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C10 C11 C12 . . 120.5(8) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C5 C2 C3 . . 117.0(7) ?
C5 C2 C1 . . 121.1(8) ?
C3 C2 C1 . . 121.6(8) ?
C8 C9 C10 . . 119.9(7) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C16 C17 C18 . . 122.5(7) ?
C16 C17 H17 . . 118.7 ?
C18 C17 H17 . . 118.7 ?
N2 C20 C21 . . 111.8(7) ?
N2 C20 H20A . . 109.3 ?
C21 C20 H20A . . 109.3 ?
N2 C20 H20B . . 109.3 ?
C21 C20 H20B . . 109.3 ?
H20A C20 H20B . . 107.9 ?
C19 C18 C17 . . 120.7(8) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C11 C10 C9 . . 119.9(7) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C22 C21 C20 . . 111.1(9) ?
C22 C21 H21A . . 109.4 ?
C20 C21 H21A . . 109.4 ?
C22 C21 H21B . . 109.4 ?
C20 C21 H21B . . 109.4 ?
H21A C21 H21B . . 108.0 ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C21 C22 C23 . . 118.4(13) ?
C21 C22 H22A . . 107.7 ?
C23 C22 H22A . . 107.7 ?
C21 C22 H22B . . 107.7 ?
C23 C22 H22B . . 107.7 ?
H22A C22 H22B . . 107.1 ?
C25 C26 C27 . . 113.5(17) ?
C25 C26 H26A . . 108.9 ?
C27 C26 H26A . . 108.9 ?
C25 C26 H26B . . 108.9 ?
C27 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C27 C26 . . 107.4(15) ?
C28 C27 H27A . . 110.2 ?
C26 C27 H27A . . 110.2 ?
C28 C27 H27B . . 110.2 ?
C26 C27 H27B . . 110.2 ?
H27A C27 H27B . . 108.5 ?
C23 C24 C25 . . 124.1(14) ?
C23 C24 H24A . . 106.3 ?
C25 C24 H24A . . 106.3 ?
C23 C24 H24B . . 106.3 ?
C25 C24 H24B . . 106.3 ?
H24A C24 H24B . . 106.4 ?
C26 C25 C24 . . 135.4(17) ?
C26 C25 H25A . . 103.3 ?
C24 C25 H25A . . 103.3 ?
C26 C25 H25B . . 103.3 ?
C24 C25 H25B . . 103.3 ?
H25A C25 H25B . . 105.2 ?
C24 C23 C22 . . 114.4(14) ?
C24 C23 H23A . . 108.7 ?
C22 C23 H23A . . 108.7 ?
C24 C23 H23B . . 108.7 ?
C22 C23 H23B . . 108.7 ?
H23A C23 H23B . . 107.6 ?
C27 C28 C29 . . 104.2(17) ?
C27 C28 H28A . . 110.9 ?
C29 C28 H28A . . 110.9 ?
C27 C28 H28B . . 110.9 ?
C29 C28 H28B . . 110.9 ?
H28A C28 H28B . . 108.9 ?


#===END
#
_vrf_PLAT201_1                   
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) ....... 7 Report
RESPONSE: For obtaining correct C-C bond distances with convergence of
the refinement, the carbon atoms of the long alkyl chain were refined 
isotropically.
;
_vrf_PLAT220_1                   
;
PROBLEM:  Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range
RESPONSE: Atom assignment is correct.
;
_vrf_PLAT241_1                   
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors
RESPONSE: Atom assignment is correct and no disorder could be modelled.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors
RESPONSE: Atom assignment is correct.
;
_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact H28A ..H28A . 1.47 Ang. 
RESPONSE: Metric parameters for the hydrogens are correct.
;
_vrf_PLAT601_1                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS
RESPONSE: This is due to the use of the Solvent mask program.
;
####################################################################### 
# 
# 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_PL11LN
_database_code_depnum_ccdc_archive 'CCDC 1818408'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-12 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         'C58 H66 Ir N6, F6 P, C2 H6 O S'
_chemical_formula_sum            'C60 H72 F6 Ir N6 O P S'
_chemical_formula_weight         1262.46

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   15.2226(10)
_cell_length_b                   21.0932(14)
_cell_length_c                   18.1419(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.978(2)
_cell_angle_gamma                90
_cell_volume                     5627.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            125401
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13992
_reflns_number_gt                12101
_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 APEX2'
_computing_structure_solution    'SHELXS-2014/7 (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)+(0.0550P)²+22.1744P] 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         13992
_refine_ls_number_parameters     689
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_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
Ir1 Ir 0.24920(2) 0.71882(2) 0.25698(2) 0.01701(6) Uani 1 1 d . . . . .
P1 P 0.77052(10) 0.92359(8) 0.26734(8) 0.0456(3) Uani 1 1 d . . . . .
S1 S 0.68229(14) 0.70341(10) 0.19823(11) 0.0680(5) Uani 1 1 d D . . . .
N1 N 0.2566(2) 0.71689(14) 0.37102(17) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.2430(2) 0.70726(15) 0.14398(18) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.1632(2) 0.79940(15) 0.24779(18) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.3410(2) 0.79451(15) 0.25375(18) 0.0205(6) Uani 1 1 d . . . . .
C36 C 0.3443(2) 0.65138(17) 0.2636(2) 0.0203(7) Uani 1 1 d . . . . .
C13 C 0.1509(2) 0.65575(18) 0.2594(2) 0.0201(7) Uani 1 1 d . . . . .
N6 N 0.2921(2) 0.66101(17) 0.05232(19) 0.0249(7) Uani 1 1 d . . . . .
C48 C 0.1962(3) 0.73400(19) 0.0750(2) 0.0217(7) Uani 1 1 d . . . . .
N5 N 0.2103(2) 0.68033(18) 0.46920(19) 0.0285(7) Uani 1 1 d . . . . .
C1 C 0.3117(3) 0.74320(18) 0.4367(2) 0.0224(7) Uani 1 1 d . . . . .
C29 C 0.3017(2) 0.85286(18) 0.2437(2) 0.0219(7) Uani 1 1 d . . . . .
C7 C 0.1964(3) 0.67970(19) 0.3918(2) 0.0223(7) Uani 1 1 d . . . . .
C28 C 0.2052(3) 0.85560(18) 0.2404(2) 0.0237(8) Uani 1 1 d . . . . .
C41 C 0.3623(3) 0.63324(18) 0.1935(2) 0.0226(7) Uani 1 1 d . . . . .
F3 F 0.8374(3) 0.87268(19) 0.3222(2) 0.0753(12) Uani 1 1 d . . . . .
C42 C 0.3011(3) 0.66472(18) 0.1285(2) 0.0220(7) Uani 1 1 d . . . . .
C47 C 0.1300(3) 0.7810(2) 0.0581(2) 0.0268(8) Uani 1 1 d . . . . .
H47 H 0.1082 0.8003 0.0959 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0927(3) 0.62504(18) 0.1966(2) 0.0229(7) Uani 1 1 d . . . . .
H12 H 0.1037 0.6292 0.1487 0.027 Uiso 1 1 calc R U . . .
C43 C 0.2272(3) 0.7049(2) 0.0171(2) 0.0246(8) Uani 1 1 d . . . . .
C2 C 0.3859(3) 0.78428(19) 0.4479(2) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.4069 0.7990 0.4073 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1609(3) 0.91368(19) 0.2329(2) 0.0277(8) Uani 1 1 d . . . . .
C6 C 0.2830(3) 0.72065(19) 0.4988(2) 0.0255(8) Uani 1 1 d . . . . .
C37 C 0.4022(3) 0.62708(18) 0.3303(2) 0.0255(8) Uani 1 1 d . . . . .
H37 H 0.3912 0.6369 0.3771 0.031 Uiso 1 1 calc R U . . .
C24 C 0.0767(3) 0.8010(2) 0.2491(2) 0.0255(8) Uani 1 1 d . . . . .
H24 H 0.0479 0.7630 0.2547 0.031 Uiso 1 1 calc R U . . .
F1 F 0.7766(4) 0.8801(3) 0.1979(2) 0.1027(18) Uani 1 1 d . . . . .
C35 C 0.4292(3) 0.7908(2) 0.2563(2) 0.0259(8) Uani 1 1 d . . . . .
H35 H 0.4572 0.7513 0.2627 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0194(3) 0.5887(2) 0.2041(2) 0.0292(9) Uani 1 1 d . . . . .
H11 H -0.0180 0.5694 0.1613 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1322(3) 0.64567(18) 0.3313(2) 0.0232(7) Uani 1 1 d . . . . .
F6 F 0.7727(4) 0.9674(2) 0.3401(3) 0.0970(17) Uani 1 1 d . . . . .
C39 C 0.4937(3) 0.57306(19) 0.2602(3) 0.0304(9) Uani 1 1 d . . . . .
H39 H 0.5438 0.5480 0.2596 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4270(3) 0.8022(2) 0.5225(3) 0.0321(9) Uani 1 1 d . . . . .
H3 H 0.4758 0.8302 0.5318 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1942(3) 0.7214(2) -0.0596(2) 0.0314(9) Uani 1 1 d . . . . .
H44 H 0.2151 0.7017 -0.0977 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1293(3) 0.7683(2) -0.0759(3) 0.0356(10) Uani 1 1 d . . . . .
H45 H 0.1057 0.7808 -0.1263 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2108(4) 0.97020(19) 0.2250(3) 0.0339(10) Uani 1 1 d . . . . .
H32 H 0.1814 1.0092 0.2191 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3405(3) 0.6190(2) 0.0122(2) 0.0301(9) Uani 1 1 d . . . . .
H49A H 0.3024 0.6108 -0.0386 0.036 Uiso 1 1 calc R U . . .
H49B H 0.3520 0.5789 0.0391 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4365(3) 0.59494(19) 0.1921(3) 0.0277(8) Uani 1 1 d . . . . .
H40 H 0.4478 0.5840 0.1457 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0981(3) 0.7978(2) -0.0181(3) 0.0329(9) Uani 1 1 d . . . . .
H46 H 0.0546 0.8296 -0.0313 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3480(3) 0.9084(2) 0.2359(2) 0.0277(8) Uani 1 1 d . . . . .
C31 C 0.3000(3) 0.96736(19) 0.2259(3) 0.0327(10) Uani 1 1 d . . . . .
H31 H 0.3306 1.0044 0.2200 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3968(3) 0.7792(2) 0.5841(3) 0.0349(10) Uani 1 1 d . . . . .
H4 H 0.4267 0.7918 0.6332 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0011(3) 0.5810(2) 0.2751(3) 0.0324(9) Uani 1 1 d . . . . .
H10 H -0.0486 0.5571 0.2796 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4303(3) 0.6469(2) 0.0060(3) 0.0328(9) Uani 1 1 d . . . . .
H50A H 0.4188 0.6808 -0.0314 0.039 Uiso 1 1 calc R U . . .
H50B H 0.4626 0.6647 0.0548 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3244(3) 0.7384(2) 0.5739(2) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.3040 0.7234 0.6147 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4754(3) 0.58886(19) 0.3285(3) 0.0303(9) Uani 1 1 d . . . . .
H38 H 0.5128 0.5736 0.3740 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4413(3) 0.9027(2) 0.2398(3) 0.0325(9) Uani 1 1 d . . . . .
H33 H 0.4757 0.9383 0.2357 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0689(3) 0.9135(2) 0.2338(3) 0.0340(10) Uani 1 1 d . . . . .
H26 H 0.0363 0.9512 0.2284 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0579(3) 0.6094(2) 0.3390(3) 0.0307(9) Uani 1 1 d . . . . .
H9 H 0.0466 0.6044 0.3866 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4808(3) 0.8439(2) 0.2498(3) 0.0330(9) Uani 1 1 d . . . . .
H34 H 0.5423 0.8395 0.2522 0.040 Uiso 1 1 calc R U . . .
F5 F 0.7080(5) 0.9713(3) 0.2152(3) 0.141(3) Uani 1 1 d . . . . .
C25 C 0.0270(3) 0.8571(2) 0.2426(3) 0.0338(10) Uani 1 1 d . . . . .
H25 H -0.0335 0.8566 0.2442 0.041 Uiso 1 1 calc R U . . .
C57 C 0.8935(3) 0.4532(2) -0.0031(3) 0.0310(9) Uani 1 1 d . . . . .
H57A H 0.9379 0.4633 -0.0313 0.037 Uiso 1 1 calc R U . . .
H57B H 0.8517 0.4222 -0.0323 0.037 Uiso 1 1 calc R U . . .
C53 C 0.6381(3) 0.5702(2) -0.0461(3) 0.0312(9) Uani 1 1 d . . . . .
H53A H 0.6528 0.5421 -0.0024 0.037 Uiso 1 1 calc R U . . .
H53B H 0.6063 0.5455 -0.0901 0.037 Uiso 1 1 calc R U . . .
F2 F 0.8581(4) 0.9591(2) 0.2620(4) 0.116(2) Uani 1 1 d . . . . .
C52 C 0.5754(3) 0.6223(2) -0.0319(3) 0.0329(9) Uani 1 1 d . . . . .
H52A H 0.6071 0.6472 0.0118 0.040 Uiso 1 1 calc R U . . .
H52B H 0.5601 0.6503 -0.0758 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7256(3) 0.5955(2) -0.0601(3) 0.0327(9) Uani 1 1 d . . . . .
H54A H 0.7557 0.6222 -0.0175 0.039 Uiso 1 1 calc R U . . .
H54B H 0.7111 0.6217 -0.1056 0.039 Uiso 1 1 calc R U . . .
F4 F 0.6935(4) 0.8840(3) 0.2853(4) 0.137(3) Uani 1 1 d . . . . .
C60 C 0.6845(4) 0.6248(3) 0.1953(3) 0.0514(14) Uani 1 1 d D . . . .
H60A H 0.6934 0.6082 0.2460 0.077 Uiso 1 1 calc R U . . .
H60B H 0.7335 0.6113 0.1747 0.077 Uiso 1 1 calc R U . . .
H60C H 0.6279 0.6095 0.1636 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8414(3) 0.5127(2) 0.0058(2) 0.0295(9) Uani 1 1 d . . . . .
H56A H 0.8836 0.5435 0.0352 0.035 Uiso 1 1 calc R U . . .
H56B H 0.7977 0.5024 0.0345 0.035 Uiso 1 1 calc R U . . .
C58 C 0.9421(3) 0.4250(2) 0.0737(3) 0.0383(10) Uani 1 1 d . . . . .
H58A H 0.9866 0.4545 0.1013 0.057 Uiso 1 1 calc R U . . .
H58B H 0.9716 0.3863 0.0659 0.057 Uiso 1 1 calc R U . . .
H58C H 0.8986 0.4163 0.1025 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1583(3) 0.6494(3) 0.5160(3) 0.0393(11) Uani 1 1 d . . . . .
H14A H 0.1977 0.6408 0.5663 0.047 Uiso 1 1 calc R U . . .
H14B H 0.1349 0.6093 0.4930 0.047 Uiso 1 1 calc R U . . .
C51 C 0.4887(3) 0.5963(2) -0.0176(3) 0.0327(9) Uani 1 1 d . . . . .
H51A H 0.5041 0.5644 0.0222 0.039 Uiso 1 1 calc R U . . .
H51B H 0.4536 0.5757 -0.0636 0.039 Uiso 1 1 calc R U . . .
O1 O 0.6076(4) 0.7159(3) 0.2329(4) 0.0945(19) Uani 1 1 d . . . . .
C55 C 0.7910(3) 0.5431(2) -0.0699(2) 0.0322(9) Uani 1 1 d . . . . .
H55A H 0.8351 0.5607 -0.0944 0.039 Uiso 1 1 calc R U . . .
H55B H 0.7570 0.5106 -0.1031 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0800(4) 0.6911(3) 0.5235(4) 0.0554(15) Uani 1 1 d . . . . .
H15A H 0.0382 0.6970 0.4736 0.066 Uiso 1 1 calc R U . . .
H15B H 0.1031 0.7324 0.5426 0.066 Uiso 1 1 calc R U . . .
C23 C -0.4217(6) 0.4270(4) 0.4595(4) 0.080(2) Uani 1 1 d . . . . .
H23A H -0.4687 0.4527 0.4279 0.120 Uiso 1 1 calc R U . . .
H23B H -0.4475 0.4004 0.4914 0.120 Uiso 1 1 calc R U . . .
H23C H -0.3946 0.4011 0.4278 0.120 Uiso 1 1 calc R U . . .
C59 C 0.7884(5) 0.7159(3) 0.2735(4) 0.0630(18) Uani 1 1 d D . . . .
H59A H 0.7945 0.7600 0.2868 0.094 Uiso 1 1 calc R U . . .
H59B H 0.8394 0.7028 0.2552 0.094 Uiso 1 1 calc R U . . .
H59C H 0.7867 0.6914 0.3177 0.094 Uiso 1 1 calc R U . . .
C17 C -0.0354(6) 0.6121(4) 0.5417(4) 0.077(2) Uani 1 1 d . . . . .
H17A H -0.0520 0.5879 0.5815 0.093 Uiso 1 1 calc R U . . .
H17B H -0.0057 0.5834 0.5140 0.093 Uiso 1 1 calc R U . . .
C18 C -0.1203(6) 0.6374(5) 0.4881(6) 0.109(4) Uani 1 1 d . . . . .
H18A H -0.1030 0.6626 0.4493 0.130 Uiso 1 1 calc R U . . .
H18B H -0.1501 0.6655 0.5164 0.130 Uiso 1 1 calc R U . . .
C22 C -0.3492(6) 0.4698(4) 0.5093(4) 0.070(2) Uani 1 1 d . . . . .
H22A H -0.3774 0.4985 0.5380 0.084 Uiso 1 1 calc R U . . .
H22B H -0.3054 0.4440 0.5453 0.084 Uiso 1 1 calc R U . . .
C21 C -0.3016(5) 0.5069(4) 0.4613(5) 0.081(2) Uani 1 1 d . . . . .
H21A H -0.2750 0.4774 0.4322 0.097 Uiso 1 1 calc R U . . .
H21B H -0.3466 0.5318 0.4252 0.097 Uiso 1 1 calc R U . . .
C19 C -0.1874(6) 0.5881(5) 0.4491(6) 0.108(4) Uani 1 1 d . . . . .
H19A H -0.1572 0.5590 0.4223 0.129 Uiso 1 1 calc R U . . .
H19B H -0.2358 0.6088 0.4114 0.129 Uiso 1 1 calc R U . . .
C20 C -0.2292(5) 0.5503(4) 0.5031(5) 0.078(2) Uani 1 1 d . . . . .
H20A H -0.1820 0.5258 0.5375 0.094 Uiso 1 1 calc R U . . .
H20B H -0.2545 0.5794 0.5336 0.094 Uiso 1 1 calc R U . . .
C16 C 0.0292(5) 0.6618(4) 0.5773(4) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.0731 0.6439 0.6208 0.096 Uiso 1 1 calc R U . . .
H16B H -0.0035 0.6950 0.5960 0.096 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 C36 2.011(4) . ?
Ir1 C13 2.011(4) . ?
Ir1 N4 2.042(3) . ?
Ir1 N1 2.043(3) . ?
Ir1 N2 2.125(3) . ?
Ir1 N3 2.132(3) . ?
P1 F5 1.533(5) . ?
P1 F4 1.542(5) . ?
P1 F2 1.554(5) . ?
P1 F1 1.581(4) . ?
P1 F6 1.605(5) . ?
P1 F3 1.630(4) . ?
S1 O1 1.459(6) . ?
S1 C60 1.659(6) . ?
S1 C59 1.845(8) . ?
N1 C7 1.333(5) . ?
N1 C1 1.384(5) . ?
N4 C42 1.339(5) . ?
N4 C48 1.390(5) . ?
N2 C24 1.324(5) . ?
N2 C28 1.369(5) . ?
N3 C35 1.334(5) . ?
N3 C29 1.360(5) . ?
C36 C37 1.396(5) . ?
C36 C41 1.421(5) . ?
C13 C12 1.407(5) . ?
C13 C8 1.420(5) . ?
N6 C42 1.356(5) . ?
N6 C43 1.384(5) . ?
N6 C49 1.460(5) . ?
C48 C47 1.390(6) . ?
C48 C43 1.399(6) . ?
N5 C7 1.364(5) . ?
N5 C6 1.388(5) . ?
N5 C14 1.457(6) . ?
C1 C6 1.392(6) . ?
C1 C2 1.396(6) . ?
C29 C30 1.393(5) . ?
C29 C28 1.455(6) . ?
C7 C8 1.457(5) . ?
C28 C27 1.388(5) . ?
C41 C40 1.394(5) . ?
C41 C42 1.459(5) . ?
C47 C46 1.388(6) . ?
C47 H47 0.9300 . ?
C12 C11 1.389(6) . ?
C12 H12 0.9300 . ?
C43 C44 1.396(6) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C27 C26 1.405(6) . ?
C27 C32 1.441(6) . ?
C6 C5 1.396(6) . ?
C37 C38 1.382(6) . ?
C37 H37 0.9300 . ?
C24 C25 1.395(6) . ?
C24 H24 0.9300 . ?
C35 C34 1.391(6) . ?
C35 H35 0.9300 . ?
C11 C10 1.397(6) . ?
C11 H11 0.9300 . ?
C8 C9 1.403(6) . ?
C39 C38 1.380(7) . ?
C39 C40 1.393(6) . ?
C39 H39 0.9300 . ?
C3 C4 1.399(7) . ?
C3 H3 0.9300 . ?
C44 C45 1.375(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.403(7) . ?
C45 H45 0.9300 . ?
C32 C31 1.354(7) . ?
C32 H32 0.9300 . ?
C49 C50 1.519(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C40 H40 0.9300 . ?
C46 H46 0.9300 . ?
C30 C33 1.410(6) . ?
C30 C31 1.430(6) . ?
C31 H31 0.9300 . ?
C4 C5 1.373(7) . ?
C4 H4 0.9300 . ?
C10 C9 1.390(6) . ?
C10 H10 0.9300 . ?
C50 C51 1.519(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C5 H5 0.9300 . ?
C38 H38 0.9300 . ?
C33 C34 1.368(7) . ?
C33 H33 0.9300 . ?
C26 C25 1.377(7) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C57 C56 1.516(6) . ?
C57 C58 1.520(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C53 C54 1.516(6) . ?
C53 C52 1.521(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 C51 1.513(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C54 C55 1.528(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C56 C55 1.529(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C14 C15 1.515(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C15 C16 1.523(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C23 C22 1.528(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C17 C16 1.467(11) . ?
C17 C18 1.500(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.501(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 C21 1.490(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.482(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 C20 1.524(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Ir1 C13 93.37(15) . . ?
C36 Ir1 N4 79.70(14) . . ?
C13 Ir1 N4 95.82(14) . . ?
C36 Ir1 N1 94.28(14) . . ?
C13 Ir1 N1 79.14(14) . . ?
N4 Ir1 N1 171.99(13) . . ?
C36 Ir1 N2 171.74(14) . . ?
C13 Ir1 N2 94.84(14) . . ?
N4 Ir1 N2 98.57(12) . . ?
N1 Ir1 N2 88.12(12) . . ?
C36 Ir1 N3 93.71(14) . . ?
C13 Ir1 N3 172.91(13) . . ?
N4 Ir1 N3 85.54(12) . . ?
N1 Ir1 N3 100.23(12) . . ?
N2 Ir1 N3 78.08(14) . . ?
F5 P1 F4 95.8(4) . . ?
F5 P1 F2 92.9(4) . . ?
F4 P1 F2 170.5(4) . . ?
F5 P1 F1 92.5(3) . . ?
F4 P1 F1 93.3(4) . . ?
F2 P1 F1 90.1(3) . . ?
F5 P1 F6 90.4(3) . . ?
F4 P1 F6 89.6(4) . . ?
F2 P1 F6 86.4(3) . . ?
F1 P1 F6 175.6(3) . . ?
F5 P1 F3 179.5(3) . . ?
F4 P1 F3 84.4(3) . . ?
F2 P1 F3 86.9(3) . . ?
F1 P1 F3 87.0(3) . . ?
F6 P1 F3 90.0(2) . . ?
O1 S1 C60 102.6(3) . . ?
O1 S1 C59 106.6(4) . . ?
C60 S1 C59 98.4(3) . . ?
C7 N1 C1 107.4(3) . . ?
C7 N1 Ir1 115.9(2) . . ?
C1 N1 Ir1 136.6(3) . . ?
C42 N4 C48 107.2(3) . . ?
C42 N4 Ir1 115.4(3) . . ?
C48 N4 Ir1 137.3(3) . . ?
C24 N2 C28 118.1(3) . . ?
C24 N2 Ir1 127.9(3) . . ?
C28 N2 Ir1 114.0(3) . . ?
C35 N3 C29 117.5(3) . . ?
C35 N3 Ir1 128.0(3) . . ?
C29 N3 Ir1 114.4(2) . . ?
C37 C36 C41 116.9(3) . . ?
C37 C36 Ir1 126.5(3) . . ?
C41 C36 Ir1 116.0(3) . . ?
C12 C13 C8 116.2(3) . . ?
C12 C13 Ir1 127.1(3) . . ?
C8 C13 Ir1 116.4(3) . . ?
C42 N6 C43 107.7(3) . . ?
C42 N6 C49 127.7(4) . . ?
C43 N6 C49 124.6(3) . . ?
N4 C48 C47 131.5(4) . . ?
N4 C48 C43 107.7(3) . . ?
C47 C48 C43 120.8(4) . . ?
C7 N5 C6 107.5(3) . . ?
C7 N5 C14 129.2(4) . . ?
C6 N5 C14 123.2(4) . . ?
N1 C1 C6 108.2(3) . . ?
N1 C1 C2 131.4(4) . . ?
C6 C1 C2 120.4(4) . . ?
N3 C29 C30 123.9(4) . . ?
N3 C29 C28 116.5(3) . . ?
C30 C29 C28 119.6(3) . . ?
N1 C7 N5 110.5(3) . . ?
N1 C7 C8 116.9(3) . . ?
N5 C7 C8 132.6(4) . . ?
N2 C28 C27 123.2(4) . . ?
N2 C28 C29 116.9(3) . . ?
C27 C28 C29 119.9(4) . . ?
C40 C41 C36 121.1(4) . . ?
C40 C41 C42 126.9(4) . . ?
C36 C41 C42 111.7(3) . . ?
N4 C42 N6 110.7(3) . . ?
N4 C42 C41 117.0(3) . . ?
N6 C42 C41 132.2(4) . . ?
C46 C47 C48 116.7(4) . . ?
C46 C47 H47 121.6 . . ?
C48 C47 H47 121.6 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
N6 C43 C44 131.0(4) . . ?
N6 C43 C48 106.7(3) . . ?
C44 C43 C48 122.3(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C28 C27 C26 117.1(4) . . ?
C28 C27 C32 119.0(4) . . ?
C26 C27 C32 123.9(4) . . ?
N5 C6 C1 106.4(3) . . ?
N5 C6 C5 130.9(4) . . ?
C1 C6 C5 122.7(4) . . ?
C38 C37 C36 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
N2 C24 C25 122.7(4) . . ?
N2 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
N3 C35 C34 122.4(4) . . ?
N3 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C9 C8 C13 122.1(4) . . ?
C9 C8 C7 126.5(4) . . ?
C13 C8 C7 111.4(3) . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C45 C44 C43 116.6(4) . . ?
C45 C44 H44 121.7 . . ?
C43 C44 H44 121.7 . . ?
C44 C45 C46 121.4(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C31 C32 C27 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N6 C49 C50 112.5(3) . . ?
N6 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
N6 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C47 C46 C45 122.1(4) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C29 C30 C33 117.0(4) . . ?
C29 C30 C31 119.2(4) . . ?
C33 C30 C31 123.8(4) . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C51 C50 C49 110.6(4) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C34 C33 C30 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C30 C33 H33 120.4 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C56 C57 C58 111.8(4) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C54 C53 C52 113.1(4) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C51 C52 C53 112.4(4) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C53 C54 C55 113.0(4) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
S1 C60 H60A 109.5 . . ?
S1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C56 C55 114.0(4) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C14 C15 110.6(4) . . ?
N5 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C52 C51 C50 113.1(4) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C54 C55 C56 112.9(4) . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C14 C15 C16 111.3(6) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C59 H59A 109.5 . . ?
S1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C17 C18 113.5(8) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 115.3(8) . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C21 C22 C23 110.6(7) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C20 C21 C22 115.9(7) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C18 C19 C20 113.9(9) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 111.9(8) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C17 C16 C15 113.7(6) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?

_refine_diff_density_max         3.809
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.139

