# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jps2254
_database_code_depnum_ccdc_archive 'CCDC 2103818'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_jps2254             
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: The B-level alert for D-H without acceptor is consistent with the 
formation of a dihydrogen bonding interaction between H1 and H1A.

;
_vrf_PLAT971_jps2254             
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Ir1             2.81 eA-3  
RESPONSE: Likely Fourier termination
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H45 Ir N3 O2 P2, B F4, C H2 Cl2'
_chemical_formula_sum            'C53 H47 B Cl2 F4 Ir N3 O2 P2'
_chemical_formula_weight         1169.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.02190(10)
_cell_length_b                   22.69040(10)
_cell_length_c                   19.90960(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.6420(10)
_cell_angle_gamma                90
_cell_volume                     4794.81(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    59657
_cell_measurement_theta_min      2.3050
_cell_measurement_theta_max      69.3910

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.558
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71360
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         69.425
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8949
_reflns_number_gt                8941
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 The dichloromethane solvate and tetrafluoroborate anion are disordered over
 two sites.  Partical occupancy atom sites were used constrained to sum to 1.0
 along with modest SIMU/DELU/RIGU restraints as necessary.  One reflection (1 0 0)
 was excluded from the refinement due to beam stop truncation.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+12.7248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8949
_refine_ls_number_parameters     701
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_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 0.44643(2) 0.32984(2) 0.34637(2) 0.01032(8) Uani 1 1 d . . . . .
H1A H 0.376(4) 0.310(2) 0.397(2) 0.019(10) Uiso 1 1 d . . . . .
H1C H 0.393(4) 0.281(2) 0.309(2) 0.025(12) Uiso 1 1 d . . . . .
P1 P 0.26393(8) 0.38295(4) 0.29817(4) 0.01220(17) Uani 1 1 d . . . . .
P2 P 0.60345(7) 0.26572(4) 0.40324(4) 0.01145(17) Uani 1 1 d . . . . .
O1 O 0.4908(3) 0.40130(14) 0.49136(15) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.454(6) 0.373(3) 0.476(3) 0.06(2) Uiso 1 1 d . . . . .
O2 O 0.2025(3) 0.24366(16) 0.02495(17) 0.0440(9) Uani 1 1 d . . . . .
N1 N 0.5517(3) 0.40678(13) 0.39073(16) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.5295(3) 0.35941(13) 0.26424(15) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.3545(3) 0.28710(16) 0.11303(17) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.5588(4) 0.42764(17) 0.4542(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.6332(4) 0.4763(2) 0.4816(2) 0.0350(11) Uani 1 1 d . . . . .
H2 H 0.639702 0.489613 0.527688 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6968(4) 0.5044(2) 0.4404(3) 0.0386(12) Uani 1 1 d . . . . .
H3 H 0.747411 0.537831 0.457871 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6878(4) 0.48439(17) 0.3737(3) 0.0306(10) Uani 1 1 d . . . . .
H4 H 0.730783 0.504066 0.344801 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6146(3) 0.43494(16) 0.3498(2) 0.0211(8) Uani 1 1 d . . . . .
C6 C 0.5998(3) 0.40974(16) 0.2805(2) 0.0202(8) Uani 1 1 d . . . . .
C7 C 0.6544(4) 0.4367(2) 0.2329(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.703551 0.471344 0.245679 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6369(5) 0.4130(2) 0.1676(3) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.673765 0.431064 0.134823 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5657(4) 0.3631(2) 0.1503(2) 0.0348(11) Uani 1 1 d . . . . .
H9 H 0.551659 0.346687 0.105003 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5136(4) 0.33629(17) 0.1995(2) 0.0229(8) Uani 1 1 d . . . . .
C11 C 0.4388(3) 0.28174(17) 0.17670(19) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.4581(4) 0.22936(17) 0.2132(2) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.520022 0.226562 0.256744 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3849(4) 0.18054(19) 0.1850(2) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.394577 0.144344 0.209839 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2993(4) 0.1853(2) 0.1212(2) 0.0320(10) Uani 1 1 d . . . . .
H14 H 0.248705 0.152766 0.100558 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2888(4) 0.2401(2) 0.0874(2) 0.0308(9) Uani 1 1 d . . . . .
C16 C 0.1793(6) 0.3004(3) -0.0072(3) 0.0544(15) Uani 1 1 d . . . . .
H16A H 0.148939 0.327262 0.023306 0.082 Uiso 1 1 calc R U . . .
H16B H 0.115407 0.296923 -0.052027 0.082 Uiso 1 1 calc R U . . .
H16C H 0.257471 0.315899 -0.014769 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1426(3) 0.34981(17) 0.22681(18) 0.0169(7) Uani 1 1 d . . . . .
C18 C 0.1454(3) 0.29042(17) 0.2099(2) 0.0200(8) Uani 1 1 d . . . . .
H18 H 0.212665 0.266298 0.235234 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0506(3) 0.2660(2) 0.1563(2) 0.0248(9) Uani 1 1 d . . . . .
H19 H 0.053435 0.225380 0.145268 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0483(4) 0.3010(2) 0.1189(2) 0.0290(9) Uani 1 1 d . . . . .
H20 H -0.113168 0.284409 0.082345 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0517(4) 0.3601(2) 0.1354(2) 0.0294(9) Uani 1 1 d . . . . .
H21 H -0.118707 0.384130 0.109483 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0417(4) 0.38463(18) 0.1892(2) 0.0244(8) Uani 1 1 d . . . . .
H22 H 0.037350 0.425075 0.200677 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1710(3) 0.40509(15) 0.35780(18) 0.0137(7) Uani 1 1 d . . . . .
C24 C 0.1584(3) 0.36549(16) 0.40925(18) 0.0161(7) Uani 1 1 d . . . . .
H24 H 0.204470 0.329584 0.415771 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0786(3) 0.37837(16) 0.45116(18) 0.0174(7) Uani 1 1 d . . . . .
H25 H 0.069797 0.351043 0.485690 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0125(3) 0.43081(17) 0.4424(2) 0.0202(7) Uani 1 1 d . . . . .
H26 H -0.041020 0.439687 0.471325 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0242(4) 0.47063(17) 0.3914(2) 0.0234(8) Uani 1 1 d . . . . .
H27 H -0.021374 0.506667 0.385529 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1024(3) 0.45769(16) 0.3492(2) 0.0198(7) Uani 1 1 d . . . . .
H28 H 0.109286 0.484824 0.314049 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3010(3) 0.45116(15) 0.25964(19) 0.0165(7) Uani 1 1 d . . . . .
C30 C 0.3046(4) 0.45163(18) 0.1900(2) 0.0237(8) Uani 1 1 d . . . . .
H30 H 0.275692 0.418388 0.161096 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3502(4) 0.50057(19) 0.1632(2) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.351696 0.500765 0.115732 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3935(4) 0.54918(18) 0.2045(3) 0.0319(10) Uani 1 1 d . . . . .
H32 H 0.426683 0.582123 0.185946 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3883(4) 0.54953(18) 0.2735(2) 0.0285(9) Uani 1 1 d . . . . .
H33 H 0.415559 0.583252 0.301826 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3431(3) 0.50055(17) 0.3009(2) 0.0215(8) Uani 1 1 d . . . . .
H34 H 0.340977 0.500707 0.348320 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6842(3) 0.29235(15) 0.49086(18) 0.0136(6) Uani 1 1 d . . . . .
C36 C 0.7930(4) 0.32676(15) 0.5035(2) 0.0170(7) Uani 1 1 d . . . . .
H36 H 0.832855 0.333177 0.467377 0.020 Uiso 1 1 calc R U . . .
C37 C 0.8427(4) 0.35151(17) 0.5686(2) 0.0214(8) Uani 1 1 d . . . . .
H37 H 0.915950 0.375459 0.576550 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7875(4) 0.34189(18) 0.6220(2) 0.0231(8) Uani 1 1 d . . . . .
H38 H 0.822525 0.359203 0.666499 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6803(4) 0.30673(18) 0.6107(2) 0.0241(8) Uani 1 1 d . . . . .
H39 H 0.642756 0.299369 0.647592 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6287(3) 0.28250(16) 0.54522(19) 0.0193(7) Uani 1 1 d . . . . .
H40 H 0.554816 0.258993 0.537267 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7299(3) 0.25042(16) 0.36176(18) 0.0157(7) Uani 1 1 d . . . . .
C42 C 0.7925(3) 0.29771(17) 0.34081(18) 0.0180(7) Uani 1 1 d . . . . .
H42 H 0.769762 0.336919 0.348982 0.022 Uiso 1 1 calc R U . . .
C43 C 0.8878(4) 0.2880(2) 0.3081(2) 0.0247(8) Uani 1 1 d . . . . .
H43 H 0.930454 0.320420 0.294518 0.030 Uiso 1 1 calc R U . . .
C44 C 0.9200(4) 0.2303(2) 0.2954(2) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.985091 0.223345 0.273295 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8578(4) 0.1841(2) 0.3147(2) 0.0274(9) Uani 1 1 d . . . . .
H45 H 0.879491 0.144950 0.305401 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7626(4) 0.19339(17) 0.34797(19) 0.0205(7) Uani 1 1 d . . . . .
H46 H 0.720254 0.160713 0.361155 0.025 Uiso 1 1 calc R U . . .
C47 C 0.5526(3) 0.19203(15) 0.42145(18) 0.0156(7) Uani 1 1 d . . . . .
C48 C 0.6366(4) 0.15523(17) 0.4674(2) 0.0189(7) Uani 1 1 d . . . . .
H48 H 0.718291 0.169394 0.490556 0.023 Uiso 1 1 calc R U . . .
C49 C 0.6032(4) 0.09851(16) 0.47988(19) 0.0213(8) Uani 1 1 d . . . . .
H49 H 0.662142 0.073721 0.510871 0.026 Uiso 1 1 calc R U . . .
C50 C 0.4835(4) 0.07769(17) 0.4471(2) 0.0254(8) Uani 1 1 d . . . . .
H50 H 0.459654 0.038897 0.456216 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3990(4) 0.11368(18) 0.4011(2) 0.0273(9) Uani 1 1 d . . . . .
H51 H 0.317266 0.099475 0.378160 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4337(4) 0.17050(15) 0.3884(2) 0.0212(8) Uani 1 1 d . . . . .
H52 H 0.375228 0.194973 0.356663 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05920(19) 0.07914(8) 0.45554(10) 0.0578(4) Uani 0.85 1 d D U P A 1
Cl2 Cl 0.1673(2) 0.02451(15) 0.4402(3) 0.170(2) Uani 0.85 1 d D U P A 1
C53 C 0.0053(9) 0.0309(4) 0.4067(5) 0.071(2) Uani 0.85 1 d D U P A 1
H53A H -0.033893 -0.008405 0.406124 0.085 Uiso 0.85 1 calc R U P A 1
H53B H -0.013793 0.045234 0.357974 0.085 Uiso 0.85 1 calc R U P A 1
Cl1A Cl -0.095(4) 0.0455(18) 0.404(2) 0.234(14) Uani 0.15 1 d D U P B 2
Cl2A Cl 0.133(4) 0.0027(19) 0.486(2) 0.246(16) Uani 0.15 1 d D U P B 2
C53A C 0.066(4) 0.062(2) 0.430(4) 0.140(14) Uani 0.15 1 d D U P B 2
H53C H 0.082052 0.099769 0.454716 0.168 Uiso 0.15 1 calc R U P B 2
H53D H 0.100682 0.063273 0.388767 0.168 Uiso 0.15 1 calc R U P B 2
B1 B 0.884(2) 0.5836(9) 0.2508(12) 0.030(7) Uani 0.38(3) 1 d D . P C 1
F1 F 0.8281(11) 0.5394(5) 0.2046(11) 0.050(5) Uani 0.38(3) 1 d D . P C 1
F2 F 0.845(2) 0.5774(8) 0.3108(12) 0.059(6) Uani 0.38(3) 1 d D . P C 1
F3 F 0.849(3) 0.6390(9) 0.2206(14) 0.038(5) Uani 0.38(3) 1 d D . P C 1
F4 F 1.0152(18) 0.5792(12) 0.2671(16) 0.041(6) Uani 0.38(3) 1 d D . P C 1
B1A B 0.8812(12) 0.5960(7) 0.2678(8) 0.027(3) Uani 0.62(3) 1 d D . P C 2
F1A F 0.7913(9) 0.5538(4) 0.2389(5) 0.054(3) Uani 0.62(3) 1 d D . P C 2
F2A F 0.8865(6) 0.5999(4) 0.3383(4) 0.0394(18) Uani 0.62(3) 1 d D . P C 2
F3A F 0.845(2) 0.6500(6) 0.2351(9) 0.040(3) Uani 0.62(3) 1 d D . P C 2
F4A F 0.9972(14) 0.5793(8) 0.2586(10) 0.043(4) Uani 0.62(3) 1 d D . P C 2


_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 2.150(3) . ?
Ir1 N2 2.184(3) . ?
Ir1 P2 2.3103(8) . ?
Ir1 P1 2.3191(8) . ?
Ir1 H1A 1.49(4) . ?
Ir1 H1C 1.37(5) . ?
P1 C29 1.822(4) . ?
P1 C17 1.830(4) . ?
P1 C23 1.834(4) . ?
P2 C47 1.831(3) . ?
P2 C35 1.834(3) . ?
P2 C41 1.835(3) . ?
O1 C1 1.328(6) . ?
O1 H1 0.78(7) . ?
O2 C15 1.349(5) . ?
O2 C16 1.430(7) . ?
N1 C1 1.332(5) . ?
N1 C5 1.363(5) . ?
N2 C10 1.358(5) . ?
N2 C6 1.369(5) . ?
N3 C15 1.312(6) . ?
N3 C11 1.360(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.371(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.489(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.396(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(5) . ?
C17 C22 1.405(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.393(5) . ?
C29 C30 1.398(5) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.395(5) . ?
C35 C40 1.398(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.387(5) . ?
C47 C48 1.391(5) . ?
C48 C49 1.379(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Cl1 C53 1.739(8) . ?
Cl2 C53 1.735(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl1A C53A 1.75(2) . ?
Cl2A C53A 1.77(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
B1 F2 1.384(19) . ?
B1 F1 1.388(17) . ?
B1 F4 1.395(16) . ?
B1 F3 1.404(14) . ?
B1A F1A 1.387(14) . ?
B1A F2A 1.390(15) . ?
B1A F4A 1.393(12) . ?
B1A F3A 1.394(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 76.65(12) . . ?
N1 Ir1 P2 93.44(8) . . ?
N2 Ir1 P2 98.65(8) . . ?
N1 Ir1 P1 93.43(8) . . ?
N2 Ir1 P1 91.30(8) . . ?
P2 Ir1 P1 168.99(3) . . ?
N1 Ir1 H1A 106.9(17) . . ?
N2 Ir1 H1A 173.7(17) . . ?
P2 Ir1 H1A 86.4(17) . . ?
P1 Ir1 H1A 83.4(17) . . ?
N1 Ir1 H1C 169(2) . . ?
N2 Ir1 H1C 92.8(19) . . ?
P2 Ir1 H1C 85.0(19) . . ?
P1 Ir1 H1C 89.8(19) . . ?
H1A Ir1 H1C 84(3) . . ?
C29 P1 C17 102.83(17) . . ?
C29 P1 C23 105.52(16) . . ?
C17 P1 C23 101.33(16) . . ?
C29 P1 Ir1 110.34(11) . . ?
C17 P1 Ir1 118.59(12) . . ?
C23 P1 Ir1 116.60(11) . . ?
C47 P2 C35 102.04(16) . . ?
C47 P2 C41 103.12(16) . . ?
C35 P2 C41 104.93(15) . . ?
C47 P2 Ir1 116.31(12) . . ?
C35 P2 Ir1 111.47(11) . . ?
C41 P2 Ir1 117.27(11) . . ?
C1 O1 H1 118(5) . . ?
C15 O2 C16 117.5(4) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.1(2) . . ?
C10 N2 C6 117.8(3) . . ?
C10 N2 Ir1 128.2(3) . . ?
C6 N2 Ir1 113.9(2) . . ?
C15 N3 C11 117.2(4) . . ?
O1 C1 N1 118.1(4) . . ?
O1 C1 C2 119.9(4) . . ?
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.1(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 117.5(3) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C11 122.0(3) . . ?
C9 C10 C11 116.5(4) . . ?
N3 C11 C12 122.5(4) . . ?
N3 C11 C10 113.1(3) . . ?
C12 C11 C10 124.2(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 O2 119.2(4) . . ?
N3 C15 C14 124.6(4) . . ?
O2 C15 C14 116.2(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 P1 121.8(3) . . ?
C22 C17 P1 119.4(3) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 P1 118.8(3) . . ?
C28 C23 P1 122.1(3) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 120.8(3) . . ?
C30 C29 P1 119.6(3) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 119.0(3) . . ?
C36 C35 P2 121.9(3) . . ?
C40 C35 P2 118.8(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 122.2(3) . . ?
C42 C41 P2 119.0(3) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 120.1(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C47 C48 118.5(3) . . ?
C52 C47 P2 121.9(3) . . ?
C48 C47 P2 119.5(3) . . ?
C49 C48 C47 121.1(4) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
Cl2 C53 Cl1 111.8(6) . . ?
Cl2 C53 H53A 109.3 . . ?
Cl1 C53 H53A 109.3 . . ?
Cl2 C53 H53B 109.3 . . ?
Cl1 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl1A C53A Cl2A 104(2) . . ?
Cl1A C53A H53C 111.0 . . ?
Cl2A C53A H53C 111.0 . . ?
Cl1A C53A H53D 111.0 . . ?
Cl2A C53A H53D 111.0 . . ?
H53C C53A H53D 109.0 . . ?
F2 B1 F1 108.1(13) . . ?
F2 B1 F4 109.8(17) . . ?
F1 B1 F4 110.6(19) . . ?
F2 B1 F3 110.2(19) . . ?
F1 B1 F3 109.9(15) . . ?
F4 B1 F3 108.3(16) . . ?
F1A B1A F2A 107.1(8) . . ?
F1A B1A F4A 109.6(14) . . ?
F2A B1A F4A 111.0(11) . . ?
F1A B1A F3A 109.3(11) . . ?
F2A B1A F3A 110.2(13) . . ?
F4A B1A F3A 109.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 176.2(3) . . . . ?
Ir1 N1 C1 O1 -3.9(5) . . . . ?
C5 N1 C1 C2 -2.8(5) . . . . ?
Ir1 N1 C1 C2 177.0(3) . . . . ?
O1 C1 C2 C3 -176.5(4) . . . . ?
N1 C1 C2 C3 2.5(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
Ir1 N1 C5 C4 -178.6(3) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
Ir1 N1 C5 C6 1.3(4) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C10 N2 C6 C7 -0.4(5) . . . . ?
Ir1 N2 C6 C7 -176.6(3) . . . . ?
C10 N2 C6 C5 178.9(3) . . . . ?
Ir1 N2 C6 C5 2.7(4) . . . . ?
N1 C5 C6 N2 -2.7(5) . . . . ?
C4 C5 C6 N2 177.2(3) . . . . ?
N1 C5 C6 C7 176.6(3) . . . . ?
C4 C5 C6 C7 -3.5(6) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Ir1 N2 C10 C9 174.9(3) . . . . ?
C6 N2 C10 C11 -180.0(3) . . . . ?
Ir1 N2 C10 C11 -4.4(5) . . . . ?
C8 C9 C10 N2 1.5(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C15 N3 C11 C12 1.3(6) . . . . ?
C15 N3 C11 C10 176.8(4) . . . . ?
N2 C10 C11 N3 132.1(4) . . . . ?
C9 C10 C11 N3 -47.2(5) . . . . ?
N2 C10 C11 C12 -52.5(5) . . . . ?
C9 C10 C11 C12 128.2(4) . . . . ?
N3 C11 C12 C13 -2.5(6) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N3 C15 O2 178.8(4) . . . . ?
C11 N3 C15 C14 0.3(6) . . . . ?
C16 O2 C15 N3 -5.6(7) . . . . ?
C16 O2 C15 C14 173.0(5) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C13 C14 C15 O2 -179.3(4) . . . . ?
C29 P1 C17 C18 134.6(3) . . . . ?
C23 P1 C17 C18 -116.4(3) . . . . ?
Ir1 P1 C17 C18 12.6(4) . . . . ?
C29 P1 C17 C22 -47.3(3) . . . . ?
C23 P1 C17 C22 61.7(3) . . . . ?
Ir1 P1 C17 C22 -169.3(3) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
P1 C17 C18 C19 178.7(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C17 1.4(6) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
C29 P1 C23 C24 -162.2(3) . . . . ?
C17 P1 C23 C24 90.9(3) . . . . ?
Ir1 P1 C23 C24 -39.3(3) . . . . ?
C29 P1 C23 C28 24.3(3) . . . . ?
C17 P1 C23 C28 -82.6(3) . . . . ?
Ir1 P1 C23 C28 147.2(3) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?
P1 C23 C24 C25 -173.7(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?
C24 C23 C28 C27 0.7(5) . . . . ?
P1 C23 C28 C27 174.2(3) . . . . ?
C17 P1 C29 C34 151.0(3) . . . . ?
C23 P1 C29 C34 45.2(3) . . . . ?
Ir1 P1 C29 C34 -81.6(3) . . . . ?
C17 P1 C29 C30 -38.2(3) . . . . ?
C23 P1 C29 C30 -144.0(3) . . . . ?
Ir1 P1 C29 C30 89.3(3) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
P1 C29 C30 C31 -170.6(3) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
P1 C29 C34 C33 170.8(3) . . . . ?
C47 P2 C35 C36 142.6(3) . . . . ?
C41 P2 C35 C36 35.3(3) . . . . ?
Ir1 P2 C35 C36 -92.6(3) . . . . ?
C47 P2 C35 C40 -43.5(3) . . . . ?
C41 P2 C35 C40 -150.8(3) . . . . ?
Ir1 P2 C35 C40 81.3(3) . . . . ?
C40 C35 C36 C37 -1.3(5) . . . . ?
P2 C35 C36 C37 172.6(3) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
P2 C35 C40 C39 -173.8(3) . . . . ?
C47 P2 C41 C46 2.9(3) . . . . ?
C35 P2 C41 C46 109.4(3) . . . . ?
Ir1 P2 C41 C46 -126.3(3) . . . . ?
C47 P2 C41 C42 -179.6(3) . . . . ?
C35 P2 C41 C42 -73.1(3) . . . . ?
Ir1 P2 C41 C42 51.2(3) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P2 C41 C42 C43 -179.0(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
P2 C41 C46 C45 178.5(3) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C35 P2 C47 C52 137.4(3) . . . . ?
C41 P2 C47 C52 -113.9(3) . . . . ?
Ir1 P2 C47 C52 15.9(4) . . . . ?
C35 P2 C47 C48 -45.4(3) . . . . ?
C41 P2 C47 C48 63.2(3) . . . . ?
Ir1 P2 C47 C48 -167.0(2) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
P2 C47 C48 C49 -177.0(3) . . . . ?
C47 C48 C49 C50 -0.9(6) . . . . ?
C48 C49 C50 C51 1.2(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C48 C47 C52 C51 0.3(6) . . . . ?
P2 C47 C52 C51 177.5(3) . . . . ?

_refine_diff_density_max         2.988
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.146



####################################################################### 
# 
# 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_cm4189
_database_code_depnum_ccdc_archive 'CCDC 2103820'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT414_cm4189              
;
PROBLEM: Short Intra D-H..H-X       H1B      ..H2C              1.81 Ang.  
RESPONSE: 
Both B-level alerts are consistent with the formation of a dihydrogen
bonding interaction between H1B and H2C. The attractive interaction to the
unconventional hydrogen bond acceptor hydride (H1B) enables the short
intramolecular contact (D-H..H-X).\^A 
;
_vrf_PLAT420_cm4189              
;
PROBLEM: D-H Without Acceptor       O2       --H2C      .     Please Check 
RESPONSE: 
Both B-level alerts are consistent with the formation of a dihydrogen
bonding interaction between H1B and H2C. The attractive interaction to the
unconventional hydrogen bond acceptor hydride (H1B) enables the short
intramolecular contact (D-H..H-X).\^A 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H42 B Ir N3 O2 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H62 B Ir N3 O4 P2'
_chemical_formula_weight         1142.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   15.63118(7)
_cell_length_b                   23.44856(10)
_cell_length_c                   14.12898(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5178.68(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    79038
_cell_measurement_theta_min      3.1250
_cell_measurement_theta_max      73.3510

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.969
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158777
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.652
_diffrn_reflns_theta_max         74.030
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5373
_reflns_number_gt                5327
_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       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 The displacement parameters of the diethyl ether solvates were restrained by 
 use of the RIGU command.  The iridium-hydrogen bond distances were restrained 
 the same target value (SADI) with the thermal parameters refined as a 
 common free variable.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+11.3361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5373
_refine_ls_number_parameters     362
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.067
_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 0.58349(2) 0.750000 0.33514(2) 0.02177(8) Uani 1 2 d DS T P . .
H1A H 0.495(2) 0.750000 0.326(3) 0.016(8) Uiso 1 2 d DS U P . .
H1B H 0.589(3) 0.750000 0.236(3) 0.016(8) Uiso 1 2 d DS U P . .
P1 P 0.57510(5) 0.65218(4) 0.33155(5) 0.02439(18) Uani 1 1 d . . . . .
B1 B 0.7499(4) 0.750000 0.6910(4) 0.0360(12) Uani 1 2 d S T P . .
H1C H 0.785(6) 0.708(4) 0.687(6) 0.043 Uiso 0.5 1 d . U P . .
O1 O 0.8241(2) 0.750000 0.8783(3) 0.0459(9) Uani 1 2 d S T P . .
O2 O 0.7557(2) 0.750000 0.2168(2) 0.0377(8) Uani 1 2 d S T P . .
H2C H 0.703(4) 0.750000 0.212(4) 0.028(14) Uiso 1 2 d S . P . .
N1 N 0.6672(2) 0.750000 0.6242(3) 0.0260(7) Uani 1 2 d S T P . .
N2 N 0.7035(2) 0.750000 0.7884(3) 0.0285(8) Uani 1 2 d S T P . .
N3 N 0.7157(2) 0.750000 0.3722(3) 0.0238(7) Uani 1 2 d S T P . .
C1 C 0.5791(3) 0.750000 0.4823(3) 0.0249(9) Uani 1 2 d S T P . .
C2 C 0.5071(3) 0.750000 0.5412(3) 0.0270(9) Uani 1 2 d S T P . .
H2A H 0.451677 0.750000 0.513546 0.032 Uiso 1 2 calc R U P . .
C3 C 0.5146(3) 0.750000 0.6385(3) 0.0293(9) Uani 1 2 d S T P . .
H3 H 0.465314 0.750000 0.677808 0.035 Uiso 1 2 calc R U P . .
C4 C 0.5966(3) 0.750000 0.6779(4) 0.0304(10) Uani 1 2 d S T P . .
C5 C 0.6176(3) 0.750000 0.7786(3) 0.0282(9) Uani 1 2 d S T P . .
C6 C 0.5642(4) 0.750000 0.8550(4) 0.0425(13) Uani 1 2 d S T P . .
H6 H 0.503790 0.750000 0.848098 0.051 Uiso 1 2 calc R U P . .
C7 C 0.6038(4) 0.750000 0.9450(4) 0.0521(16) Uani 1 2 d S T P . .
H7 H 0.568937 0.750000 1.000112 0.063 Uiso 1 2 calc R U P . .
C8 C 0.6903(3) 0.750000 0.9550(4) 0.0426(12) Uani 1 2 d S T P . .
H8 H 0.714409 0.750000 1.016766 0.051 Uiso 1 2 calc R U P . .
C9 C 0.7453(3) 0.750000 0.8751(3) 0.0323(10) Uani 1 2 d S T P . .
C11 C 0.6592(3) 0.750000 0.5280(3) 0.0248(8) Uani 1 2 d S T P . .
C12 C 0.7360(3) 0.750000 0.4666(3) 0.0274(9) Uani 1 2 d S T P . .
C13 C 0.8201(3) 0.750000 0.4946(3) 0.0415(12) Uani 1 2 d S T P . .
H13 H 0.834758 0.750000 0.559864 0.050 Uiso 1 2 calc R U P . .
C14 C 0.8830(3) 0.750000 0.4255(4) 0.0482(14) Uani 1 2 d S T P . .
H14 H 0.941338 0.750000 0.444421 0.058 Uiso 1 2 calc R U P . .
C15 C 0.8642(4) 0.750000 0.3321(3) 0.0413(12) Uani 1 2 d S T P . .
H15 H 0.907778 0.750000 0.285245 0.050 Uiso 1 2 calc R U P . .
C16 C 0.7779(3) 0.750000 0.3079(3) 0.0309(9) Uani 1 2 d S T P . .
C17 C 0.4783(2) 0.61947(14) 0.3813(2) 0.0304(6) Uani 1 1 d . . . . .
C18 C 0.4022(2) 0.64913(16) 0.3858(3) 0.0354(7) Uani 1 1 d . . . . .
H18 H 0.401419 0.688546 0.370287 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3266(2) 0.62245(18) 0.4125(3) 0.0438(9) Uani 1 1 d . . . . .
H19 H 0.274788 0.643575 0.415442 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3270(3) 0.56505(18) 0.4348(3) 0.0481(9) Uani 1 1 d . . . . .
H20 H 0.275346 0.546338 0.451872 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4030(3) 0.53509(18) 0.4322(3) 0.0506(10) Uani 1 1 d . . . . .
H21 H 0.403746 0.495842 0.448895 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4784(2) 0.56184(15) 0.4055(3) 0.0412(8) Uani 1 1 d . . . . .
H22 H 0.530265 0.540793 0.403613 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5795(2) 0.61539(15) 0.2167(3) 0.0344(7) Uani 1 1 d . . . . .
C24 C 0.6006(4) 0.55788(18) 0.2134(4) 0.0614(13) Uani 1 1 d . . . . .
H24 H 0.616496 0.538344 0.269604 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5983(4) 0.5291(2) 0.1277(4) 0.0759(17) Uani 1 1 d . . . . .
H25 H 0.612449 0.489739 0.125760 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5757(3) 0.5567(2) 0.0453(4) 0.0581(13) Uani 1 1 d . . . . .
H26 H 0.573221 0.536441 -0.012892 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5571(3) 0.6134(2) 0.0484(3) 0.0532(10) Uani 1 1 d . . . . .
H27 H 0.542879 0.633148 -0.008125 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5589(3) 0.64273(17) 0.1347(3) 0.0412(8) Uani 1 1 d . . . . .
H28 H 0.545637 0.682249 0.136082 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6644(2) 0.62107(15) 0.3958(3) 0.0420(8) Uani 1 1 d . . . . .
C30 C 0.6609(3) 0.61373(16) 0.4933(3) 0.0521(11) Uani 1 1 d . . . . .
H30 H 0.608428 0.618352 0.526304 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7368(4) 0.59924(19) 0.5430(4) 0.0762(18) Uani 1 1 d . . . . .
H31 H 0.735541 0.593076 0.609474 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8124(3) 0.5943(2) 0.4935(6) 0.090(2) Uani 1 1 d . . . . .
H32 H 0.863296 0.585340 0.527076 0.108 Uiso 1 1 calc R U . . .
C33 C 0.8166(3) 0.6016(2) 0.3989(6) 0.085(2) Uani 1 1 d . . . . .
H33 H 0.869585 0.597589 0.366578 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7431(3) 0.61500(19) 0.3497(4) 0.0586(13) Uani 1 1 d . . . . .
H34 H 0.745946 0.620226 0.283091 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7290(6) 0.4080(3) 0.3205(4) 0.100(2) Uani 1 1 d . . . A 1
H35A H 0.747400 0.376132 0.279375 0.120 Uiso 1 1 calc R U . A 1
H35B H 0.725859 0.394054 0.386537 0.120 Uiso 1 1 calc R U . A 1
C36 C 0.7905(7) 0.4558(3) 0.3136(5) 0.123(3) Uani 1 1 d . . . A 1
H36A H 0.794654 0.468370 0.247626 0.184 Uiso 1 1 calc R U . A 1
H36B H 0.846823 0.443174 0.335657 0.184 Uiso 1 1 calc R U . A 1
H36C H 0.770687 0.487586 0.353026 0.184 Uiso 1 1 calc R U . A 1
O3 O 0.6575(4) 0.42644(17) 0.2944(3) 0.1052(16) Uani 1 1 d . . . A 1
C37 C 0.5907(5) 0.3829(3) 0.3119(6) 0.101(2) Uani 1 1 d . . . A 1
H37A H 0.609563 0.345847 0.285767 0.121 Uiso 1 1 calc R U . A 1
H37B H 0.582478 0.378240 0.380995 0.121 Uiso 1 1 calc R U . A 1
C38 C 0.5124(5) 0.3987(2) 0.2700(5) 0.0900(19) Uani 1 1 d . . . A 1
H38A H 0.499733 0.438561 0.285290 0.135 Uiso 1 1 calc R U . A 1
H38B H 0.466620 0.374205 0.294208 0.135 Uiso 1 1 calc R U . A 1
H38C H 0.516573 0.394288 0.201127 0.135 Uiso 1 1 calc R U . 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 C1 2.081(4) . ?
Ir1 N3 2.133(3) . ?
Ir1 P1 2.2980(9) 7_575 ?
Ir1 P1 2.2980(9) . ?
Ir1 H1A 1.38(4) . ?
Ir1 H1B 1.41(4) . ?
P1 C29 1.818(4) . ?
P1 C17 1.836(3) . ?
P1 C23 1.839(4) . ?
B1 N2 1.555(7) . ?
B1 N1 1.600(6) . ?
B1 H1C 1.12(8) . ?
O1 C9 1.232(6) . ?
O2 C16 1.333(6) . ?
O2 H2C 0.83(6) . ?
N1 C4 1.340(6) . ?
N1 C11 1.365(5) . ?
N2 C5 1.349(6) . ?
N2 C9 1.389(6) . ?
N3 C16 1.331(6) . ?
N3 C12 1.370(5) . ?
C1 C2 1.400(6) . ?
C1 C11 1.408(6) . ?
C2 C3 1.380(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.460(7) . ?
C5 C6 1.364(7) . ?
C6 C7 1.415(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(7) . ?
C8 H8 0.9500 . ?
C11 C12 1.481(6) . ?
C12 C13 1.373(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.352(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.380(5) . ?
C17 C22 1.394(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.363(6) . ?
C23 C24 1.389(6) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 C34 1.400(6) . ?
C30 C31 1.420(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.349(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 O3 1.255(10) . ?
C35 C36 1.479(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O3 C37 1.481(9) . ?
C37 C38 1.408(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 N3 77.67(15) . . ?
C1 Ir1 P1 91.157(19) . 7_575 ?
N3 Ir1 P1 93.48(2) . 7_575 ?
C1 Ir1 P1 91.16(2) . . ?
N3 Ir1 P1 93.48(2) . . ?
P1 Ir1 P1 172.98(4) 7_575 . ?
C1 Ir1 H1A 93.7(18) . . ?
N3 Ir1 H1A 171.4(18) . . ?
P1 Ir1 H1A 86.62(4) 7_575 . ?
P1 Ir1 H1A 86.62(4) . . ?
C1 Ir1 H1B 178.2(17) . . ?
N3 Ir1 H1B 100.6(17) . . ?
P1 Ir1 H1B 88.94(10) 7_575 . ?
P1 Ir1 H1B 88.94(10) . . ?
H1A Ir1 H1B 88(2) . . ?
C29 P1 C17 105.89(16) . . ?
C29 P1 C23 102.94(18) . . ?
C17 P1 C23 99.94(15) . . ?
C29 P1 Ir1 110.23(12) . . ?
C17 P1 Ir1 117.09(11) . . ?
C23 P1 Ir1 119.05(12) . . ?
N2 B1 N1 98.4(4) . . ?
N2 B1 H1C 106(4) . . ?
N1 B1 H1C 111(4) . . ?
C16 O2 H2C 109(4) . . ?
C4 N1 C11 119.2(4) . . ?
C4 N1 B1 109.3(4) . . ?
C11 N1 B1 131.5(4) . . ?
C5 N2 C9 124.0(4) . . ?
C5 N2 B1 111.9(4) . . ?
C9 N2 B1 124.1(4) . . ?
C16 N3 C12 119.8(4) . . ?
C16 N3 Ir1 122.7(3) . . ?
C12 N3 Ir1 117.6(3) . . ?
C2 C1 C11 116.3(4) . . ?
C2 C1 Ir1 128.3(3) . . ?
C11 C1 Ir1 115.4(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N1 C4 C3 122.0(4) . . ?
N1 C4 C5 111.5(4) . . ?
C3 C4 C5 126.4(4) . . ?
N2 C5 C6 121.8(4) . . ?
N2 C5 C4 108.9(4) . . ?
C6 C5 C4 129.3(5) . . ?
C5 C6 C7 116.4(5) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O1 C9 N2 120.3(4) . . ?
O1 C9 C8 125.1(5) . . ?
N2 C9 C8 114.6(4) . . ?
N1 C11 C1 122.5(4) . . ?
N1 C11 C12 120.6(4) . . ?
C1 C11 C12 116.9(4) . . ?
N3 C12 C13 120.1(4) . . ?
N3 C12 C11 112.5(4) . . ?
C13 C12 C11 127.4(4) . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 116.8(5) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N3 C16 O2 118.0(4) . . ?
N3 C16 C15 122.7(4) . . ?
O2 C16 C15 119.3(4) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 P1 121.2(3) . . ?
C22 C17 P1 119.9(3) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 118.9(4) . . ?
C28 C23 P1 121.4(3) . . ?
C24 C23 P1 119.6(3) . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 121.0(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 P1 121.0(3) . . ?
C34 C29 P1 118.9(3) . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 119.2(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
O3 C35 C36 107.4(7) . . ?
O3 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O3 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 O3 C37 110.0(5) . . ?
C38 C37 O3 111.1(6) . . ?
C38 C37 H37A 109.4 . . ?
O3 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
O3 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 B1 N1 C4 0.000(1) . . . . ?
N2 B1 N1 C11 180.000(1) . . . . ?
N1 B1 N2 C5 0.000(1) . . . . ?
N1 B1 N2 C9 180.000(1) . . . . ?
C11 C1 C2 C3 0.000(1) . . . . ?
Ir1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C11 N1 C4 C3 0.000(1) . . . . ?
B1 N1 C4 C3 180.000(1) . . . . ?
C11 N1 C4 C5 180.000(1) . . . . ?
B1 N1 C4 C5 0.000(1) . . . . ?
C2 C3 C4 N1 0.000(1) . . . . ?
C2 C3 C4 C5 180.000(1) . . . . ?
C9 N2 C5 C6 0.000(2) . . . . ?
B1 N2 C5 C6 180.000(1) . . . . ?
C9 N2 C5 C4 180.000(1) . . . . ?
B1 N2 C5 C4 0.000(1) . . . . ?
N1 C4 C5 N2 0.000(1) . . . . ?
C3 C4 C5 N2 180.000(1) . . . . ?
N1 C4 C5 C6 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
N2 C5 C6 C7 0.000(2) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C5 N2 C9 O1 180.000(1) . . . . ?
B1 N2 C9 O1 0.000(1) . . . . ?
C5 N2 C9 C8 0.000(1) . . . . ?
B1 N2 C9 C8 180.000(1) . . . . ?
C7 C8 C9 O1 180.000(1) . . . . ?
C7 C8 C9 N2 0.000(2) . . . . ?
C4 N1 C11 C1 0.000(1) . . . . ?
B1 N1 C11 C1 180.000(1) . . . . ?
C4 N1 C11 C12 180.000(1) . . . . ?
B1 N1 C11 C12 0.000(1) . . . . ?
C2 C1 C11 N1 0.000(1) . . . . ?
Ir1 C1 C11 N1 180.000(1) . . . . ?
C2 C1 C11 C12 180.000(1) . . . . ?
Ir1 C1 C11 C12 0.000(1) . . . . ?
C16 N3 C12 C13 0.000(1) . . . . ?
Ir1 N3 C12 C13 180.000(1) . . . . ?
C16 N3 C12 C11 180.000(1) . . . . ?
Ir1 N3 C12 C11 0.000(1) . . . . ?
N1 C11 C12 N3 180.000(1) . . . . ?
C1 C11 C12 N3 0.000(1) . . . . ?
N1 C11 C12 C13 0.000(1) . . . . ?
C1 C11 C12 C13 180.000(1) . . . . ?
N3 C12 C13 C14 0.000(1) . . . . ?
C11 C12 C13 C14 180.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C12 N3 C16 O2 180.000(0) . . . . ?
Ir1 N3 C16 O2 0.000(1) . . . . ?
C12 N3 C16 C15 0.000(1) . . . . ?
Ir1 N3 C16 C15 180.000(0) . . . . ?
C14 C15 C16 N3 0.000(1) . . . . ?
C14 C15 C16 O2 180.000(1) . . . . ?
C29 P1 C17 C18 148.3(3) . . . . ?
C23 P1 C17 C18 -105.1(3) . . . . ?
Ir1 P1 C17 C18 24.9(3) . . . . ?
C29 P1 C17 C22 -39.0(3) . . . . ?
C23 P1 C17 C22 67.7(3) . . . . ?
Ir1 P1 C17 C22 -162.3(2) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
P1 C17 C18 C19 172.0(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C19 C20 C21 C22 -1.4(7) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C18 C17 C22 C21 0.8(6) . . . . ?
P1 C17 C22 C21 -172.2(3) . . . . ?
C29 P1 C23 C28 -144.6(3) . . . . ?
C17 P1 C23 C28 106.4(3) . . . . ?
Ir1 P1 C23 C28 -22.3(3) . . . . ?
C29 P1 C23 C24 38.2(4) . . . . ?
C17 P1 C23 C24 -70.7(4) . . . . ?
Ir1 P1 C23 C24 160.5(3) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
P1 C23 C24 C25 175.6(4) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C24 C23 C28 C27 1.4(6) . . . . ?
P1 C23 C28 C27 -175.8(3) . . . . ?
C26 C27 C28 C23 0.2(7) . . . . ?
C17 P1 C29 C30 -42.8(3) . . . . ?
C23 P1 C29 C30 -147.3(3) . . . . ?
Ir1 P1 C29 C30 84.7(3) . . . . ?
C17 P1 C29 C34 149.8(3) . . . . ?
C23 P1 C29 C34 45.4(4) . . . . ?
Ir1 P1 C29 C34 -82.6(3) . . . . ?
C34 C29 C30 C31 -1.2(6) . . . . ?
P1 C29 C30 C31 -168.5(3) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
C30 C29 C34 C33 0.4(7) . . . . ?
P1 C29 C34 C33 168.0(4) . . . . ?
C36 C35 O3 C37 -172.4(6) . . . . ?
C35 O3 C37 C38 -170.7(6) . . . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_jps1089
_database_code_depnum_ccdc_archive 'CCDC 2103819'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_jps1089             
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: The B-level alert for D-H without acceptor is consistent with the
formation of a dihydrogen bonding interaction between H1 and H1A and 
also H4 and H2A.


;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'(C114 H82 F10 Ir2 N6 O4 P4 Zn2), 1.5(C5 H12), (C H2 Cl2)'
;
_chemical_formula_sum            'C122.50 H102 Cl2 F10 Ir2 N6 O4 P4 Zn2'
_chemical_formula_weight         2622.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0726(4)
_cell_length_b                   19.6116(6)
_cell_length_c                   20.9592(6)
_cell_angle_alpha                74.069(3)
_cell_angle_beta                 71.860(2)
_cell_angle_gamma                80.182(2)
_cell_volume                     5636.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    32621
_cell_measurement_theta_min      2.2660
_cell_measurement_theta_max      69.3520

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             2618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.518
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84816
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         69.695
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             20413
_reflns_number_gt                17789
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
One -PPh3 ligand is disordered (50/50) in two orientations.  SAME/SADI/RIGU
restraints were employed to maintain chemically sensible geometry and displacements.
Modest DFIX restraints were utilized in the refinement of the Ir-bonded hydrides.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1035P)²+9.5275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20413
_refine_ls_number_parameters     1580
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.009
_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 0.26384(2) 0.25009(2) 0.41128(2) 0.03488(9) Uani 1 1 d D . . . .
H1A H 0.228(4) 0.294(2) 0.359(2) 0.042 Uiso 1 1 d D U . . .
H1C H 0.187(3) 0.205(3) 0.435(3) 0.042 Uiso 1 1 d D U . . .
Ir2 Ir 0.72940(2) 0.23444(2) 0.97099(2) 0.03571(9) Uani 1 1 d D . . . .
H2A H 0.703(4) 0.235(3) 1.0436(11) 0.043 Uiso 1 1 d D U . . .
H2C H 0.798(3) 0.284(3) 0.957(3) 0.043 Uiso 1 1 d D U . . .
Zn1 Zn 0.46991(5) 0.21549(4) 0.62629(4) 0.03462(17) Uani 1 1 d . . . . .
Zn2 Zn 0.57935(5) 0.21296(4) 0.74098(4) 0.03952(18) Uani 1 1 d . . . . .
P1 P 0.33633(10) 0.16357(8) 0.35323(9) 0.0426(3) Uani 1 1 d . . . . .
P2 P 0.16439(10) 0.33519(8) 0.46100(9) 0.0404(3) Uani 1 1 d . . . . .
P3 P 0.84205(9) 0.14101(8) 0.98093(8) 0.0367(3) Uani 1 1 d . . . . .
P4 P 0.64447(10) 0.34193(8) 0.97871(9) 0.0423(3) Uani 1 1 d D . . . .
F1 F 0.5335(3) 0.3739(2) 0.5607(2) 0.0574(10) Uani 1 1 d . . . . .
F2 F 0.4490(3) 0.4992(2) 0.5868(3) 0.0726(13) Uani 1 1 d . . . . .
F3 F 0.2783(3) 0.5055(2) 0.6807(3) 0.0723(14) Uani 1 1 d . . . . .
F4 F 0.1891(3) 0.3847(2) 0.7451(3) 0.0677(12) Uani 1 1 d . . . . .
F5 F 0.2741(2) 0.2588(2) 0.7191(2) 0.0515(9) Uani 1 1 d . . . . .
F6 F 0.5514(3) 0.3752(2) 0.7267(2) 0.0543(9) Uani 1 1 d . . . . .
F7 F 0.4084(4) 0.4613(3) 0.7836(3) 0.0863(16) Uani 1 1 d . . . . .
F8 F 0.2496(3) 0.4059(4) 0.8744(4) 0.109(2) Uani 1 1 d . . . . .
F9 F 0.2360(3) 0.2635(4) 0.9072(3) 0.0928(18) Uani 1 1 d . . . . .
F10 F 0.3762(3) 0.1779(2) 0.8471(2) 0.0612(10) Uani 1 1 d . . . . .
O1 O 0.3983(4) 0.3649(3) 0.3014(3) 0.0602(13) Uani 1 1 d . . . . .
H1 H 0.358(5) 0.336(4) 0.313(4) 0.05(2) Uiso 1 1 d . . . . .
O2 O 0.5586(3) 0.1150(2) 0.7490(2) 0.0469(10) Uani 1 1 d . . . . .
O3 O 0.6046(3) 0.2104(2) 0.5836(2) 0.0397(9) Uani 1 1 d . . . . .
O4 O 0.5748(3) 0.1388(3) 1.0853(2) 0.0478(10) Uani 1 1 d . . . . .
H4 H 0.612(5) 0.166(4) 1.077(4) 0.038(18) Uiso 1 1 d . . . . .
N1 N 0.3907(3) 0.2889(2) 0.4076(3) 0.0368(10) Uani 1 1 d . . . . .
N2 N 0.3969(3) 0.1755(2) 0.5749(2) 0.0321(9) Uani 1 1 d . . . . .
N3 N 0.4476(3) 0.1200(2) 0.6933(3) 0.0355(10) Uani 1 1 d . . . . .
N4 N 0.6767(3) 0.2416(3) 0.6511(3) 0.0388(10) Uani 1 1 d . . . . .
N5 N 0.6887(3) 0.2241(3) 0.7802(3) 0.0381(10) Uani 1 1 d . . . . .
N6 N 0.6253(3) 0.1744(2) 0.9669(3) 0.0350(10) Uani 1 1 d . . . . .
C1 C 0.4345(4) 0.3388(3) 0.3541(4) 0.0477(14) Uani 1 1 d . . . . .
C2 C 0.5167(5) 0.3635(4) 0.3540(4) 0.0544(17) Uani 1 1 d . . . . .
H2 H 0.545095 0.400821 0.317413 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5548(4) 0.3332(3) 0.4069(4) 0.0500(15) Uani 1 1 d . . . . .
H3 H 0.611816 0.348031 0.406419 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5109(4) 0.2801(3) 0.4623(3) 0.0405(13) Uani 1 1 d . . . . .
H4A H 0.538130 0.258156 0.499056 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4267(3) 0.2604(3) 0.4624(3) 0.0319(11) Uani 1 1 d . . . . .
C6 C 0.3703(3) 0.2066(3) 0.5160(3) 0.0323(11) Uani 1 1 d . . . . .
C7 C 0.2909(4) 0.1909(3) 0.5022(3) 0.0345(11) Uani 1 1 d . . . . .
C8 C 0.2426(4) 0.1361(3) 0.5536(3) 0.0400(12) Uani 1 1 d . . . . .
H8 H 0.188620 0.122129 0.548042 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2716(4) 0.1024(3) 0.6114(3) 0.0430(13) Uani 1 1 d . . . . .
H9 H 0.238189 0.065012 0.644612 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3491(4) 0.1223(3) 0.6216(3) 0.0357(12) Uani 1 1 d . . . . .
C11 C 0.3834(4) 0.0864(3) 0.6820(3) 0.0354(11) Uani 1 1 d . . . . .
C12 C 0.3577(4) 0.0209(3) 0.7231(3) 0.0421(13) Uani 1 1 d . . . . .
H12 H 0.313135 -0.002174 0.714885 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3977(5) -0.0109(3) 0.7765(4) 0.0480(14) Uani 1 1 d . . . . .
H13 H 0.378762 -0.055194 0.806339 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4639(4) 0.0210(3) 0.7863(3) 0.0458(14) Uani 1 1 d . . . . .
H14 H 0.491643 -0.001153 0.822769 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4915(4) 0.0871(3) 0.7423(3) 0.0418(13) Uani 1 1 d . . . . .
C16 C 0.6735(4) 0.2367(3) 0.5887(3) 0.0409(13) Uani 1 1 d . . . . .
C17 C 0.7486(5) 0.2598(4) 0.5296(4) 0.0511(15) Uani 1 1 d . . . . .
H17 H 0.747566 0.256648 0.485409 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8220(5) 0.2862(5) 0.5363(4) 0.0605(19) Uani 1 1 d . . . . .
H18 H 0.871475 0.302470 0.496421 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8255(5) 0.2899(4) 0.6004(4) 0.0553(17) Uani 1 1 d . . . . .
H19 H 0.876896 0.308232 0.605151 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7526(4) 0.2662(3) 0.6574(3) 0.0437(13) Uani 1 1 d . . . . .
C21 C 0.7516(4) 0.2635(4) 0.7292(3) 0.0437(14) Uani 1 1 d . . . . .
C22 C 0.8144(4) 0.2978(4) 0.7435(4) 0.0472(14) Uani 1 1 d . . . . .
H22 H 0.858059 0.325720 0.706681 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8132(4) 0.2914(4) 0.8101(3) 0.0441(14) Uani 1 1 d . . . . .
H23 H 0.856040 0.315277 0.819178 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7498(4) 0.2500(3) 0.8657(3) 0.0381(12) Uani 1 1 d . . . . .
C25 C 0.6883(4) 0.2179(3) 0.8466(3) 0.0345(11) Uani 1 1 d . . . . .
C26 C 0.6218(4) 0.1730(3) 0.9032(3) 0.0361(12) Uani 1 1 d . . . . .
C27 C 0.5630(4) 0.1305(3) 0.8969(3) 0.0401(12) Uani 1 1 d . . . . .
H27 H 0.563288 0.127257 0.852431 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5032(4) 0.0922(3) 0.9557(4) 0.0463(14) Uani 1 1 d . . . . .
H28 H 0.461190 0.063825 0.951404 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5045(5) 0.0952(4) 1.0195(4) 0.0509(15) Uani 1 1 d . . . . .
H29 H 0.462913 0.070074 1.060059 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5691(4) 0.1364(3) 1.0235(3) 0.0411(13) Uani 1 1 d . . . . .
C31 C 0.2934(5) 0.1581(4) 0.2824(4) 0.0547(16) Uani 1 1 d . . . . .
C32 C 0.2204(6) 0.2027(5) 0.2650(4) 0.069(2) Uani 1 1 d . . . . .
H32 H 0.192460 0.239694 0.288276 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1867(7) 0.1940(6) 0.2128(5) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.135425 0.224916 0.201024 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2270(6) 0.1413(6) 0.1789(5) 0.082(3) Uani 1 1 d . . . . .
H34 H 0.206027 0.136936 0.141992 0.099 Uiso 1 1 calc R U . . .
C35 C 0.2972(7) 0.0953(7) 0.1981(6) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.322729 0.056754 0.176604 0.110 Uiso 1 1 calc R U . . .
C36 C 0.3317(6) 0.1041(7) 0.2488(6) 0.092(3) Uani 1 1 d . . . . .
H36 H 0.382454 0.072582 0.260723 0.110 Uiso 1 1 calc R U . . .
C37 C 0.4610(4) 0.1718(4) 0.3135(4) 0.0489(15) Uani 1 1 d . . . . .
C38 C 0.4942(5) 0.2054(4) 0.2439(4) 0.0619(19) Uani 1 1 d . . . . .
H38 H 0.453062 0.216959 0.215299 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5855(6) 0.2222(5) 0.2159(5) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.607390 0.244550 0.168264 0.078 Uiso 1 1 calc R U . . .
C40 C 0.6440(5) 0.2065(5) 0.2568(5) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.706561 0.219290 0.237613 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6143(6) 0.1721(5) 0.3261(5) 0.069(2) Uani 1 1 d . . . . .
H41 H 0.656726 0.159700 0.353700 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5215(5) 0.1558(4) 0.3548(5) 0.0608(19) Uani 1 1 d . . . . .
H42 H 0.499659 0.133824 0.402586 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3270(5) 0.0714(4) 0.4048(4) 0.0515(15) Uani 1 1 d . . . . .
C44 C 0.4009(6) 0.0187(4) 0.4054(5) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.462693 0.029681 0.379033 0.086 Uiso 1 1 calc R U . . .
C45 C 0.3853(7) -0.0495(4) 0.4441(6) 0.084(3) Uani 1 1 d . . . . .
H45 H 0.436754 -0.085004 0.444448 0.100 Uiso 1 1 calc R U . . .
C46 C 0.2967(7) -0.0671(4) 0.4821(5) 0.079(3) Uani 1 1 d . . . . .
H46 H 0.286950 -0.114260 0.508837 0.095 Uiso 1 1 calc R U . . .
C47 C 0.2216(6) -0.0154(5) 0.4813(5) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.159951 -0.027491 0.506967 0.089 Uiso 1 1 calc R U . . .
C48 C 0.2355(5) 0.0531(4) 0.4436(4) 0.0615(18) Uani 1 1 d . . . . .
H48 H 0.183641 0.088255 0.443643 0.074 Uiso 1 1 calc R U . . .
C49 C 0.0624(4) 0.3734(3) 0.4292(3) 0.0463(14) Uani 1 1 d D . . . .
C50 C 0.0570(5) 0.3666(5) 0.3681(4) 0.066(2) Uani 1 1 d D . . . .
H50 H 0.103663 0.336973 0.343243 0.079 Uiso 1 1 calc R U . . .
C51 C -0.0170(6) 0.4030(5) 0.3412(5) 0.078(3) Uani 1 1 d D . . . .
H51 H -0.019370 0.399346 0.297538 0.094 Uiso 1 1 calc R U . . .
C52 C -0.0856(5) 0.4438(5) 0.3782(5) 0.078(3) Uani 1 1 d D . . . .
H52 H -0.137098 0.466897 0.361032 0.094 Uiso 1 1 calc R U . . .
C53 C -0.0806(5) 0.4516(4) 0.4404(5) 0.066(2) Uani 1 1 d D . . . .
H53 H -0.127342 0.481182 0.465170 0.079 Uiso 1 1 calc R U . . .
C54 C -0.0071(4) 0.4161(4) 0.4664(4) 0.0535(16) Uani 1 1 d D . . . .
H54 H -0.003855 0.420734 0.509575 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2194(4) 0.4145(3) 0.4506(4) 0.0471(15) Uani 1 1 d . . . . .
C56 C 0.2039(5) 0.4759(4) 0.4020(4) 0.0587(17) Uani 1 1 d . . . . .
H56 H 0.158273 0.478337 0.378605 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2553(6) 0.5346(4) 0.3872(5) 0.0647(19) Uani 1 1 d . . . . .
H57 H 0.245371 0.576370 0.353330 0.078 Uiso 1 1 calc R U . . .
C58 C 0.3202(6) 0.5305(4) 0.4225(5) 0.065(2) Uani 1 1 d . . . . .
H58 H 0.354059 0.570432 0.413450 0.078 Uiso 1 1 calc R U . . .
C59 C 0.3366(5) 0.4710(4) 0.4695(4) 0.0591(18) Uani 1 1 d . . . . .
H59 H 0.382006 0.469147 0.492879 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2870(4) 0.4118(4) 0.4840(4) 0.0531(16) Uani 1 1 d . . . . .
H60 H 0.299462 0.369760 0.516779 0.064 Uiso 1 1 calc R U . . .
C61 C 0.1092(4) 0.3029(4) 0.5547(4) 0.0533(17) Uani 1 1 d . . . . .
C62 C 0.0646(5) 0.2395(4) 0.5735(5) 0.0613(18) Uani 1 1 d . . . . .
H62 H 0.063316 0.217523 0.538718 0.074 Uiso 1 1 calc R U . . .
C63 C 0.0232(5) 0.2094(4) 0.6417(5) 0.066(2) Uani 1 1 d . . . . .
H63 H -0.007784 0.167427 0.653929 0.079 Uiso 1 1 calc R U . . .
C64 C 0.0268(5) 0.2406(5) 0.6926(5) 0.064(2) Uani 1 1 d . . . . .
H64 H 0.000903 0.218535 0.739832 0.076 Uiso 1 1 calc R U . . .
C65 C 0.0678(5) 0.3035(5) 0.6754(4) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.067212 0.326152 0.710187 0.079 Uiso 1 1 calc R U . . .
C66 C 0.1103(5) 0.3335(4) 0.6053(4) 0.0593(18) Uani 1 1 d . . . . .
H66 H 0.140427 0.375858 0.593127 0.071 Uiso 1 1 calc R U . . .
C67 C 0.4073(4) 0.3108(3) 0.6391(3) 0.0376(12) Uani 1 1 d . . . . .
C68 C 0.4477(4) 0.3734(3) 0.6072(4) 0.0431(14) Uani 1 1 d . . . . .
C69 C 0.4064(5) 0.4391(3) 0.6198(4) 0.0534(17) Uani 1 1 d . . . . .
C70 C 0.3187(5) 0.4428(3) 0.6663(5) 0.0554(18) Uani 1 1 d . . . . .
C71 C 0.2750(4) 0.3816(4) 0.6984(4) 0.0513(16) Uani 1 1 d . . . . .
C72 C 0.3182(4) 0.3184(3) 0.6857(4) 0.0454(14) Uani 1 1 d . . . . .
C73 C 0.4700(4) 0.2733(3) 0.7849(3) 0.0415(13) Uani 1 1 d . . . . .
C74 C 0.4737(4) 0.3450(4) 0.7719(4) 0.0494(15) Uani 1 1 d . . . . .
C75 C 0.4020(5) 0.3907(4) 0.8007(5) 0.063(2) Uani 1 1 d . . . . .
C76 C 0.3210(5) 0.3626(6) 0.8467(5) 0.070(2) Uani 1 1 d . . . . .
C77 C 0.3146(4) 0.2912(6) 0.8619(4) 0.068(2) Uani 1 1 d . . . . .
C78 C 0.3880(4) 0.2479(4) 0.8311(4) 0.0491(15) Uani 1 1 d . . . . .
C79 C 0.8036(4) 0.0545(3) 0.9890(3) 0.0405(13) Uani 1 1 d . . . . .
C80 C 0.7750(4) 0.0457(3) 0.9351(4) 0.0436(14) Uani 1 1 d . . . . .
H80 H 0.778834 0.083372 0.894813 0.052 Uiso 1 1 calc R U . . .
C81 C 0.7411(4) -0.0164(4) 0.9390(4) 0.0528(17) Uani 1 1 d . . . . .
H81 H 0.720894 -0.021114 0.901855 0.063 Uiso 1 1 calc R U . . .
C82 C 0.7362(4) -0.0719(4) 0.9964(5) 0.0567(19) Uani 1 1 d . . . . .
H82 H 0.713535 -0.115132 0.998870 0.068 Uiso 1 1 calc R U . . .
C83 C 0.7645(5) -0.0642(4) 1.0501(4) 0.0577(17) Uani 1 1 d . . . . .
H83 H 0.761015 -0.102471 1.089803 0.069 Uiso 1 1 calc R U . . .
C84 C 0.7982(4) -0.0014(4) 1.0474(4) 0.0503(15) Uani 1 1 d . . . . .
H84 H 0.817281 0.003275 1.084962 0.060 Uiso 1 1 calc R U . . .
C85 C 0.9501(4) 0.1461(3) 0.9103(3) 0.0393(12) Uani 1 1 d . . . . .
C86 C 0.9914(4) 0.0896(3) 0.8792(3) 0.0435(13) Uani 1 1 d . . . . .
H86 H 0.960084 0.047763 0.891651 0.052 Uiso 1 1 calc R U . . .
C87 C 1.0781(5) 0.0944(4) 0.8301(4) 0.0520(16) Uani 1 1 d . . . . .
H87 H 1.104855 0.056395 0.808072 0.062 Uiso 1 1 calc R U . . .
C88 C 1.1257(5) 0.1539(4) 0.8130(4) 0.0539(16) Uani 1 1 d . . . . .
H88 H 1.186028 0.155989 0.780581 0.065 Uiso 1 1 calc R U . . .
C89 C 1.0857(4) 0.2105(4) 0.8432(4) 0.0490(15) Uani 1 1 d . . . . .
H89 H 1.118157 0.251647 0.831248 0.059 Uiso 1 1 calc R U . . .
C90 C 0.9982(4) 0.2069(3) 0.8908(3) 0.0431(13) Uani 1 1 d . . . . .
H90 H 0.970334 0.246306 0.910554 0.052 Uiso 1 1 calc R U . . .
C91 C 0.8870(4) 0.1251(3) 1.0568(3) 0.0429(13) Uani 1 1 d . . . . .
C92 C 0.9818(4) 0.1082(3) 1.0519(4) 0.0443(14) Uani 1 1 d . . . . .
H92 H 1.024609 0.104625 1.008539 0.053 Uiso 1 1 calc R U . . .
C93 C 1.0152(4) 0.0966(4) 1.1085(4) 0.0502(16) Uani 1 1 d . . . . .
H93 H 1.080831 0.088476 1.103154 0.060 Uiso 1 1 calc R U . . .
C94 C 0.9535(5) 0.0966(4) 1.1732(4) 0.0562(18) Uani 1 1 d . . . . .
H94 H 0.976173 0.087330 1.212559 0.067 Uiso 1 1 calc R U . . .
C95 C 0.8589(5) 0.1104(4) 1.1795(4) 0.0571(17) Uani 1 1 d . . . . .
H95 H 0.815932 0.109900 1.223765 0.069 Uiso 1 1 calc R U . . .
C96 C 0.8258(5) 0.1248(4) 1.1220(4) 0.0533(16) Uani 1 1 d . . . . .
H96 H 0.760281 0.134739 1.127219 0.064 Uiso 1 1 calc R U . . .
C97 C 0.5195(7) 0.3388(9) 1.0172(8) 0.046(4) Uani 0.5 1 d D . P A 1
C98 C 0.4735(8) 0.3084(7) 0.9870(8) 0.050(3) Uani 0.5 1 d D . P A 1
H98 H 0.506147 0.290443 0.947374 0.061 Uiso 0.5 1 calc R U P A 1
C99 C 0.3767(10) 0.3043(12) 1.0159(10) 0.065(5) Uani 0.5 1 d D . P A 1
H99 H 0.342622 0.284420 0.995268 0.078 Uiso 0.5 1 calc R U P A 1
C100 C 0.3309(11) 0.3294(12) 1.0746(9) 0.074(5) Uani 0.5 1 d D . P A 1
H100 H 0.265213 0.326958 1.093804 0.089 Uiso 0.5 1 calc R U P A 1
C101 C 0.3792(8) 0.3578(10) 1.1054(9) 0.071(4) Uani 0.5 1 d D . P A 1
H101 H 0.346851 0.374469 1.145831 0.085 Uiso 0.5 1 calc R U P A 1
C102 C 0.4752(8) 0.3623(9) 1.0778(7) 0.057(3) Uani 0.5 1 d D . P A 1
H102 H 0.509570 0.380800 1.099269 0.068 Uiso 0.5 1 calc R U P A 1
C97A C 0.5142(7) 0.3506(7) 0.9901(7) 0.041(3) Uani 0.5 1 d D . P A 2
C98A C 0.4629(8) 0.2958(6) 1.0352(9) 0.055(4) Uani 0.5 1 d D . P A 2
H98A H 0.494569 0.254625 1.057745 0.066 Uiso 0.5 1 calc R U P A 2
C99A C 0.3658(10) 0.2995(10) 1.0483(14) 0.073(6) Uani 0.5 1 d D . P A 2
H99A H 0.332351 0.260895 1.079013 0.088 Uiso 0.5 1 calc R U P A 2
C10A C 0.3179(8) 0.3594(7) 1.0165(9) 0.065(4) Uani 0.5 1 d D . P A 2
H10A H 0.252174 0.361335 1.023828 0.078 Uiso 0.5 1 calc R U P A 2
C10B C 0.3666(7) 0.4157(6) 0.9745(8) 0.058(3) Uani 0.5 1 d D . P A 2
H10B H 0.333695 0.457737 0.954440 0.069 Uiso 0.5 1 calc R U P A 2
C10C C 0.4629(7) 0.4126(6) 0.9607(6) 0.045(3) Uani 0.5 1 d D . P A 2
H10C H 0.495167 0.452269 0.931183 0.054 Uiso 0.5 1 calc R U P A 2
C103 C 0.6658(14) 0.4143(13) 0.9021(9) 0.047(5) Uani 0.5 1 d D . P A 1
C104 C 0.6003(11) 0.4381(8) 0.8664(8) 0.062(4) Uani 0.5 1 d D . P A 1
H104 H 0.540471 0.420215 0.883653 0.074 Uiso 0.5 1 calc R U P A 1
C105 C 0.6229(14) 0.4891(10) 0.8044(10) 0.082(5) Uani 0.5 1 d D . P A 1
H105 H 0.576776 0.508704 0.780389 0.098 Uiso 0.5 1 calc R U P A 1
C106 C 0.7127(13) 0.5116(12) 0.7773(10) 0.075(6) Uani 0.5 1 d D . P A 1
H106 H 0.727964 0.546147 0.734655 0.090 Uiso 0.5 1 calc R U P A 1
C107 C 0.7792(10) 0.4838(10) 0.8120(9) 0.077(5) Uani 0.5 1 d D . P A 1
H107 H 0.839718 0.500671 0.794166 0.092 Uiso 0.5 1 calc R U P A 1
C108 C 0.7591(9) 0.4318(9) 0.8726(8) 0.063(4) Uani 0.5 1 d D . P A 1
H108 H 0.806847 0.408460 0.893973 0.076 Uiso 0.5 1 calc R U P A 1
C10D C 0.6802(17) 0.4148(11) 0.9017(9) 0.046(5) Uani 0.5 1 d D . P A 2
C10E C 0.6557(9) 0.4212(6) 0.8422(6) 0.042(2) Uani 0.5 1 d D . P A 2
H10E H 0.619751 0.386691 0.840551 0.050 Uiso 0.5 1 calc R U P A 2
C10F C 0.6821(12) 0.4772(7) 0.7840(7) 0.054(3) Uani 0.5 1 d D . P A 2
H10F H 0.665568 0.480076 0.743074 0.065 Uiso 0.5 1 calc R U P A 2
C10G C 0.7330(16) 0.5285(11) 0.7873(9) 0.076(6) Uani 0.5 1 d D . P A 2
H10G H 0.753574 0.565870 0.747872 0.091 Uiso 0.5 1 calc R U P A 2
C10H C 0.7534(14) 0.5250(9) 0.8476(8) 0.076(5) Uani 0.5 1 d D . P A 2
H10H H 0.785723 0.561502 0.849904 0.092 Uiso 0.5 1 calc R U P A 2
C10I C 0.7282(12) 0.4697(8) 0.9050(8) 0.063(4) Uani 0.5 1 d D . P A 2
H10I H 0.742656 0.468370 0.946352 0.076 Uiso 0.5 1 calc R U P A 2
C109 C 0.6460(10) 0.3700(9) 1.0542(6) 0.045(3) Uani 0.5 1 d D . P A 2
C110 C 0.5683(8) 0.3958(7) 1.0983(6) 0.046(3) Uani 0.5 1 d D . P A 2
H110 H 0.508994 0.402376 1.089402 0.055 Uiso 0.5 1 calc R U P A 2
C111 C 0.5770(8) 0.4123(7) 1.1565(6) 0.051(3) Uani 0.5 1 d D . P A 2
H111 H 0.522545 0.426646 1.189415 0.061 Uiso 0.5 1 calc R U P A 2
C112 C 0.6642(8) 0.4080(7) 1.1666(7) 0.053(3) Uani 0.5 1 d D . P A 2
H112 H 0.670003 0.420773 1.205607 0.063 Uiso 0.5 1 calc R U P A 2
C113 C 0.7426(13) 0.3853(13) 1.1201(11) 0.053(5) Uani 0.5 1 d D . P A 2
H113 H 0.802435 0.382188 1.127488 0.063 Uiso 0.5 1 calc R U P A 2
C114 C 0.7358(12) 0.3669(12) 1.0630(10) 0.046(5) Uani 0.5 1 d D . P A 2
H114 H 0.790375 0.352434 1.030255 0.055 Uiso 0.5 1 calc R U P A 2
C10J C 0.6828(12) 0.3826(6) 1.0357(7) 0.038(3) Uani 0.5 1 d D . P A 1
C11K C 0.6590(11) 0.4546(6) 1.0317(8) 0.059(4) Uani 0.5 1 d D . P A 1
H11K H 0.622755 0.480588 1.001464 0.071 Uiso 0.5 1 calc R U P A 1
C11L C 0.6860(11) 0.4902(7) 1.0701(9) 0.071(5) Uani 0.5 1 d D . P A 1
H11L H 0.668260 0.539641 1.066639 0.085 Uiso 0.5 1 calc R U P A 1
C11M C 0.7395(11) 0.4524(7) 1.1139(8) 0.061(4) Uani 0.5 1 d D . P A 1
H11M H 0.757041 0.475422 1.141934 0.073 Uiso 0.5 1 calc R U P A 1
C11N C 0.7669(16) 0.3816(11) 1.1162(13) 0.057(6) Uani 0.5 1 d D . P A 1
H11N H 0.806960 0.356860 1.143973 0.068 Uiso 0.5 1 calc R U P A 1
C11O C 0.7383(13) 0.3453(9) 1.0799(11) 0.045(6) Uani 0.5 1 d D . P A 1
H11O H 0.755670 0.295706 1.084314 0.054 Uiso 0.5 1 calc R U P A 1
C115 C 0.0096(12) 0.4753(9) 0.8703(9) 0.140(6) Uani 1 1 d D . . . .
H11H H -0.033683 0.507215 0.897221 0.211 Uiso 1 1 calc R U . . .
H11I H -0.008232 0.479315 0.828129 0.211 Uiso 1 1 calc R U . . .
H11J H 0.073596 0.488721 0.857821 0.211 Uiso 1 1 calc R U . . .
C116 C 0.0051(9) 0.4026(7) 0.9111(7) 0.101(3) Uani 1 1 d D . . . .
H11P H 0.053897 0.372117 0.884770 0.121 Uiso 1 1 calc R U . . .
H11Q H -0.056413 0.387403 0.915804 0.121 Uiso 1 1 calc R U . . .
C117 C 0.0172(7) 0.3884(6) 0.9801(7) 0.099(4) Uani 1 1 d D . . . .
H11A H 0.078501 0.404144 0.975214 0.119 Uiso 1 1 calc R U . . .
H11B H -0.031810 0.418765 1.006312 0.119 Uiso 1 1 calc R U . . .
C118 C 0.0139(8) 0.3170(7) 1.0212(7) 0.104(4) Uani 1 1 d D . . . .
H11C H 0.061831 0.286033 0.994903 0.125 Uiso 1 1 calc R U . . .
H11D H -0.048155 0.301384 1.027751 0.125 Uiso 1 1 calc R U . . .
C119 C 0.0293(10) 0.3050(10) 1.0911(8) 0.128(5) Uani 1 1 d D . . . .
H11E H 0.091068 0.319185 1.085602 0.192 Uiso 1 1 calc R U . . .
H11F H 0.026449 0.254416 1.114578 0.192 Uiso 1 1 calc R U . . .
H11G H -0.019401 0.333485 1.118741 0.192 Uiso 1 1 calc R U . . .
C120 C 0.9978(17) 0.1317(17) 0.4103(17) 0.152(14) Uani 0.5 1 d D . P . .
H12I H 1.007257 0.079857 0.426151 0.228 Uiso 0.5 1 calc R U P . .
H12J H 1.058282 0.150573 0.384213 0.228 Uiso 0.5 1 calc R U P . .
H12K H 0.969793 0.152735 0.450280 0.228 Uiso 0.5 1 calc R U P . .
C121 C 0.9379(17) 0.1489(12) 0.3678(14) 0.124(9) Uani 0.5 1 d D . P . .
H12M H 0.878096 0.127963 0.394503 0.149 Uiso 0.5 1 calc R U P . .
H12N H 0.966296 0.125808 0.328650 0.149 Uiso 0.5 1 calc R U P . .
C122 C 0.9170(14) 0.2226(11) 0.3404(16) 0.116(8) Uani 0.5 1 d D . P . .
H12F H 0.925641 0.247491 0.372888 0.139 Uiso 0.5 1 calc R U P . .
H12G H 0.967508 0.235806 0.296997 0.139 Uiso 0.5 1 calc R U P . .
C123 C 0.8360(12) 0.2535(11) 0.3254(12) 0.097(6) Uani 0.5 1 d D . P . .
H12H H 0.787690 0.247523 0.370610 0.117 Uiso 0.5 1 calc R U P . .
H12L H 0.821444 0.222351 0.300696 0.117 Uiso 0.5 1 calc R U P . .
C124 C 0.8156(12) 0.3253(11) 0.2880(10) 0.085(5) Uani 0.5 1 d D . P . .
H12C H 0.750636 0.331688 0.285722 0.127 Uiso 0.5 1 calc R U P . .
H12D H 0.824004 0.359213 0.311941 0.127 Uiso 0.5 1 calc R U P . .
H12E H 0.858188 0.333720 0.241136 0.127 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.8351(4) 0.0610(2) 0.7474(2) 0.1475(15) Uani 1 1 d . . . B 1
Cl2 Cl 0.8853(7) 0.0957(4) 0.6005(3) 0.229(4) Uani 1 1 d . . . B 1
C125 C 0.8068(15) 0.0598(8) 0.6760(9) 0.148(6) Uani 1 1 d . . . B 1
H12A H 0.744440 0.086278 0.677223 0.178 Uiso 1 1 calc R U . B 1
H12B H 0.801753 0.009838 0.676848 0.178 Uiso 1 1 calc R U . B 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 C7 2.062(6) . ?
Ir1 N1 2.148(4) . ?
Ir1 P1 2.2861(15) . ?
Ir1 P2 2.2907(14) . ?
Ir1 H1A 1.388(19) . ?
Ir1 H1C 1.449(19) . ?
Ir2 C24 2.073(6) . ?
Ir2 N6 2.150(4) . ?
Ir2 P3 2.2876(13) . ?
Ir2 P4 2.2906(15) . ?
Ir2 H2A 1.45(2) . ?
Ir2 H2C 1.45(2) . ?
Zn1 O3 1.944(4) . ?
Zn1 C67 1.993(6) . ?
Zn1 N3 2.017(5) . ?
Zn1 N2 2.115(4) . ?
Zn2 O2 1.951(4) . ?
Zn2 C73 1.987(6) . ?
Zn2 N4 1.999(5) . ?
Zn2 N5 2.121(4) . ?
P1 C37 1.818(7) . ?
P1 C31 1.828(7) . ?
P1 C43 1.838(7) . ?
P2 C55 1.815(7) . ?
P2 C49 1.828(6) . ?
P2 C61 1.851(8) . ?
P3 C85 1.824(6) . ?
P3 C79 1.834(6) . ?
P3 C91 1.847(6) . ?
P4 C97 1.807(10) . ?
P4 C103 1.811(11) . ?
P4 C109 1.819(11) . ?
P4 C10D 1.842(10) . ?
P4 C10J 1.872(10) . ?
P4 C97A 1.886(10) . ?
F1 C68 1.355(8) . ?
F2 C69 1.346(8) . ?
F3 C70 1.345(7) . ?
F4 C71 1.362(8) . ?
F5 C72 1.351(7) . ?
F6 C74 1.363(8) . ?
F7 C75 1.345(10) . ?
F8 C76 1.337(9) . ?
F9 C77 1.355(10) . ?
F10 C78 1.350(8) . ?
O1 C1 1.322(8) . ?
O1 H1 0.83(8) . ?
O2 C15 1.289(7) . ?
O3 C16 1.281(7) . ?
O4 C30 1.338(8) . ?
O4 H4 0.78(8) . ?
N1 C1 1.345(8) . ?
N1 C5 1.363(7) . ?
N2 C10 1.351(7) . ?
N2 C6 1.368(7) . ?
N3 C15 1.351(8) . ?
N3 C11 1.369(7) . ?
N4 C16 1.354(8) . ?
N4 C20 1.369(7) . ?
N5 C21 1.344(8) . ?
N5 C25 1.363(8) . ?
N6 C30 1.337(8) . ?
N6 C26 1.362(8) . ?
C1 C2 1.404(9) . ?
C2 C3 1.352(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.470(8) . ?
C6 C7 1.414(7) . ?
C7 C8 1.410(8) . ?
C8 C9 1.374(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.469(8) . ?
C11 C12 1.377(8) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(9) . ?
C14 H14 0.9500 . ?
C16 C17 1.419(9) . ?
C17 C18 1.358(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.488(9) . ?
C21 C22 1.393(9) . ?
C22 C23 1.361(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(8) . ?
C25 C26 1.475(8) . ?
C26 C27 1.371(8) . ?
C27 C28 1.388(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(9) . ?
C29 H29 0.9500 . ?
C31 C32 1.361(12) . ?
C31 C36 1.378(12) . ?
C32 C33 1.402(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.387(11) . ?
C37 C38 1.395(11) . ?
C38 C39 1.375(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(11) . ?
C43 C48 1.416(10) . ?
C44 C45 1.377(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.350(9) . ?
C49 C54 1.400(9) . ?
C50 C51 1.404(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.386(11) . ?
C55 C60 1.392(10) . ?
C56 C57 1.406(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.348(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.360(11) . ?
C61 C62 1.416(11) . ?
C62 C63 1.374(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(12) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.370(8) . ?
C67 C72 1.404(8) . ?
C68 C69 1.389(9) . ?
C69 C70 1.382(11) . ?
C70 C71 1.369(10) . ?
C71 C72 1.353(9) . ?
C73 C74 1.364(9) . ?
C73 C78 1.383(9) . ?
C74 C75 1.377(10) . ?
C75 C76 1.389(13) . ?
C76 C77 1.361(14) . ?
C77 C78 1.377(11) . ?
C79 C80 1.388(9) . ?
C79 C84 1.392(10) . ?
C80 C81 1.372(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.375(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.373(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.390(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.396(9) . ?
C85 C90 1.398(9) . ?
C86 C87 1.388(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.378(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.384(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.383(9) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.389(8) . ?
C91 C96 1.390(10) . ?
C92 C93 1.377(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.376(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.364(13) . ?
C97 C102 1.400(13) . ?
C98 C99 1.401(14) . ?
C98 H98 0.9500 . ?
C99 C100 1.387(15) . ?
C99 H99 0.9500 . ?
C100 C101 1.373(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.389(13) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C97A C98A 1.385(13) . ?
C97A C10C 1.421(12) . ?
C98A C99A 1.396(13) . ?
C98A H98A 0.9500 . ?
C99A C10A 1.387(15) . ?
C99A H99A 0.9500 . ?
C10A C10B 1.369(14) . ?
C10A H10A 0.9500 . ?
C10B C10C 1.382(12) . ?
C10B H10B 0.9500 . ?
C10C H10C 0.9500 . ?
C103 C104 1.364(14) . ?
C103 C108 1.410(14) . ?
C104 C105 1.391(14) . ?
C104 H104 0.9500 . ?
C105 C106 1.392(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.373(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.379(13) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C10D C10E 1.376(14) . ?
C10D C10I 1.423(15) . ?
C10E C10F 1.401(13) . ?
C10E H10E 0.9500 . ?
C10F C10G 1.394(15) . ?
C10F H10F 0.9500 . ?
C10G C10H 1.373(15) . ?
C10G H10G 0.9500 . ?
C10H C10I 1.381(13) . ?
C10H H10H 0.9500 . ?
C10I H10I 0.9500 . ?
C109 C110 1.364(12) . ?
C109 C114 1.412(14) . ?
C110 C111 1.394(13) . ?
C110 H110 0.9500 . ?
C111 C112 1.381(13) . ?
C111 H111 0.9500 . ?
C112 C113 1.373(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(14) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C10J C11K 1.383(12) . ?
C10J C11O 1.412(13) . ?
C11K C11L 1.383(13) . ?
C11K H11K 0.9500 . ?
C11L C11M 1.386(14) . ?
C11L H11L 0.9500 . ?
C11M C11N 1.372(16) . ?
C11M H11M 0.9500 . ?
C11N C11O 1.371(13) . ?
C11N H11N 0.9500 . ?
C11O H11O 0.9500 . ?
C115 C116 1.449(19) . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C116 C117 1.459(16) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.428(17) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C119 1.505(17) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C120 C121 1.40(2) . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C120 H12K 0.9800 . ?
C121 C122 1.42(2) . ?
C121 H12M 0.9900 . ?
C121 H12N 0.9900 . ?
C122 C123 1.36(2) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.45(2) . ?
C123 H12H 0.9900 . ?
C123 H12L 0.9900 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
Cl1 C125 1.686(17) . ?
Cl2 C125 1.71(2) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ir1 N1 77.3(2) . . ?
C7 Ir1 P1 92.96(15) . . ?
N1 Ir1 P1 95.74(13) . . ?
C7 Ir1 P2 94.45(15) . . ?
N1 Ir1 P2 95.66(13) . . ?
P1 Ir1 P2 167.53(5) . . ?
C7 Ir1 H1A 168(3) . . ?
N1 Ir1 H1A 109(2) . . ?
P1 Ir1 H1A 96(3) . . ?
P2 Ir1 H1A 75(3) . . ?
C7 Ir1 H1C 82(2) . . ?
N1 Ir1 H1C 159(2) . . ?
P1 Ir1 H1C 82(3) . . ?
P2 Ir1 H1C 89(3) . . ?
H1A Ir1 H1C 92.3(15) . . ?
C24 Ir2 N6 77.3(2) . . ?
C24 Ir2 P3 96.36(16) . . ?
N6 Ir2 P3 96.36(12) . . ?
C24 Ir2 P4 95.19(16) . . ?
N6 Ir2 P4 101.03(12) . . ?
P3 Ir2 P4 160.86(5) . . ?
C24 Ir2 H2A 170(3) . . ?
N6 Ir2 H2A 102(2) . . ?
P3 Ir2 H2A 94(3) . . ?
P4 Ir2 H2A 75(3) . . ?
C24 Ir2 H2C 90(2) . . ?
N6 Ir2 H2C 166(2) . . ?
P3 Ir2 H2C 90(3) . . ?
P4 Ir2 H2C 75(3) . . ?
H2A Ir2 H2C 89.7(15) . . ?
O3 Zn1 C67 116.2(2) . . ?
O3 Zn1 N3 104.68(18) . . ?
C67 Zn1 N3 127.9(2) . . ?
O3 Zn1 N2 112.81(17) . . ?
C67 Zn1 N2 108.34(19) . . ?
N3 Zn1 N2 81.86(18) . . ?
O2 Zn2 C73 116.5(2) . . ?
O2 Zn2 N4 106.1(2) . . ?
C73 Zn2 N4 127.7(2) . . ?
O2 Zn2 N5 115.19(19) . . ?
C73 Zn2 N5 104.5(2) . . ?
N4 Zn2 N5 81.49(19) . . ?
C37 P1 C31 103.8(3) . . ?
C37 P1 C43 105.8(3) . . ?
C31 P1 C43 99.7(3) . . ?
C37 P1 Ir1 112.9(2) . . ?
C31 P1 Ir1 117.3(2) . . ?
C43 P1 Ir1 115.7(2) . . ?
C55 P2 C49 101.5(3) . . ?
C55 P2 C61 106.8(3) . . ?
C49 P2 C61 101.8(3) . . ?
C55 P2 Ir1 113.8(2) . . ?
C49 P2 Ir1 117.8(2) . . ?
C61 P2 Ir1 113.5(2) . . ?
C85 P3 C79 103.8(3) . . ?
C85 P3 C91 101.8(3) . . ?
C79 P3 C91 103.1(3) . . ?
C85 P3 Ir2 116.6(2) . . ?
C79 P3 Ir2 114.22(17) . . ?
C91 P3 Ir2 115.49(19) . . ?
C97 P4 C103 109.3(9) . . ?
C109 P4 C10D 108.6(9) . . ?
C97 P4 C10J 104.3(6) . . ?
C103 P4 C10J 98.1(8) . . ?
C109 P4 C97A 100.2(7) . . ?
C10D P4 C97A 100.3(8) . . ?
C97 P4 Ir2 115.7(5) . . ?
C103 P4 Ir2 117.5(10) . . ?
C109 P4 Ir2 112.4(5) . . ?
C10D P4 Ir2 114.4(10) . . ?
C10J P4 Ir2 109.7(4) . . ?
C97A P4 Ir2 119.4(4) . . ?
C1 O1 H1 97(5) . . ?
C15 O2 Zn2 133.0(4) . . ?
C16 O3 Zn1 135.3(4) . . ?
C30 O4 H4 105(5) . . ?
C1 N1 C5 120.2(5) . . ?
C1 N1 Ir1 122.7(4) . . ?
C5 N1 Ir1 117.1(4) . . ?
C10 N2 C6 118.6(4) . . ?
C10 N2 Zn1 107.4(4) . . ?
C6 N2 Zn1 130.4(3) . . ?
C15 N3 C11 120.2(5) . . ?
C15 N3 Zn1 127.5(4) . . ?
C11 N3 Zn1 112.2(4) . . ?
C16 N4 C20 120.5(5) . . ?
C16 N4 Zn2 126.0(4) . . ?
C20 N4 Zn2 113.5(4) . . ?
C21 N5 C25 118.1(5) . . ?
C21 N5 Zn2 108.7(4) . . ?
C25 N5 Zn2 129.6(4) . . ?
C30 N6 C26 120.0(5) . . ?
C30 N6 Ir2 122.7(4) . . ?
C26 N6 Ir2 117.1(4) . . ?
O1 C1 N1 118.8(5) . . ?
O1 C1 C2 120.3(6) . . ?
N1 C1 C2 120.9(6) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 120.5(5) . . ?
N1 C5 C6 113.0(4) . . ?
C4 C5 C6 126.4(5) . . ?
N2 C6 C7 124.7(5) . . ?
N2 C6 C5 119.0(4) . . ?
C7 C6 C5 116.4(5) . . ?
C8 C7 C6 113.9(5) . . ?
C8 C7 Ir1 130.0(4) . . ?
C6 C7 Ir1 116.1(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 120.3(5) . . ?
N2 C10 C11 117.5(5) . . ?
C9 C10 C11 122.1(5) . . ?
N3 C11 C12 121.0(5) . . ?
N3 C11 C10 115.9(5) . . ?
C12 C11 C10 123.0(5) . . ?
C11 C12 C13 119.0(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O2 C15 N3 120.8(6) . . ?
O2 C15 C14 119.8(6) . . ?
N3 C15 C14 119.4(5) . . ?
O3 C16 N4 120.3(5) . . ?
O3 C16 C17 120.8(6) . . ?
N4 C16 C17 118.9(5) . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N4 C20 C19 121.4(6) . . ?
N4 C20 C21 115.5(5) . . ?
C19 C20 C21 123.1(5) . . ?
N5 C21 C22 121.3(6) . . ?
N5 C21 C20 116.4(5) . . ?
C22 C21 C20 122.3(6) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.4(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 114.8(5) . . ?
C23 C24 Ir2 129.3(4) . . ?
C25 C24 Ir2 115.8(4) . . ?
N5 C25 C24 124.4(5) . . ?
N5 C25 C26 118.9(5) . . ?
C24 C25 C26 116.6(5) . . ?
N6 C26 C27 120.1(5) . . ?
N6 C26 C25 112.9(5) . . ?
C27 C26 C25 126.9(5) . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.0(6) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
N6 C30 O4 118.4(5) . . ?
N6 C30 C29 121.7(6) . . ?
O4 C30 C29 119.9(6) . . ?
C32 C31 C36 119.0(7) . . ?
C32 C31 P1 122.0(6) . . ?
C36 C31 P1 118.9(6) . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.5(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.8(9) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C37 C38 118.9(7) . . ?
C42 C37 P1 119.6(6) . . ?
C38 C37 P1 120.5(6) . . ?
C39 C38 C37 121.0(8) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.6(9) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.2(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 119.3(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 119.9(8) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C48 118.5(7) . . ?
C44 C43 P1 125.3(6) . . ?
C48 C43 P1 116.1(5) . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 121.1(8) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.5(8) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.5(8) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 119.8(6) . . ?
C50 C49 P2 121.6(5) . . ?
C54 C49 P2 118.3(5) . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 119.6(8) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.4(7) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 119.7(7) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 119.9(7) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 118.9(6) . . ?
C56 C55 P2 119.9(5) . . ?
C60 C55 P2 120.6(5) . . ?
C55 C56 C57 120.4(7) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.0(8) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C59 C58 C57 121.1(7) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 120.4(7) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.0(7) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C66 C61 C62 118.8(8) . . ?
C66 C61 P2 125.9(6) . . ?
C62 C61 P2 115.3(6) . . ?
C63 C62 C61 120.6(8) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 119.7(8) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.8(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 118.8(8) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C61 C66 C65 121.3(8) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C72 114.1(5) . . ?
C68 C67 Zn1 124.1(4) . . ?
C72 C67 Zn1 121.7(4) . . ?
F1 C68 C67 120.4(5) . . ?
F1 C68 C69 115.6(6) . . ?
C67 C68 C69 124.0(6) . . ?
F2 C69 C70 119.5(6) . . ?
F2 C69 C68 121.6(7) . . ?
C70 C69 C68 118.9(6) . . ?
F3 C70 C71 121.0(7) . . ?
F3 C70 C69 120.0(6) . . ?
C71 C70 C69 119.1(6) . . ?
C72 C71 F4 120.4(6) . . ?
C72 C71 C70 120.3(6) . . ?
F4 C71 C70 119.3(6) . . ?
F5 C72 C71 118.9(6) . . ?
F5 C72 C67 117.4(5) . . ?
C71 C72 C67 123.7(6) . . ?
C74 C73 C78 115.1(6) . . ?
C74 C73 Zn2 120.1(5) . . ?
C78 C73 Zn2 124.8(5) . . ?
C73 C74 F6 119.5(6) . . ?
C73 C74 C75 124.1(7) . . ?
F6 C74 C75 116.3(6) . . ?
F7 C75 C74 121.2(8) . . ?
F7 C75 C76 120.2(7) . . ?
C74 C75 C76 118.6(7) . . ?
F8 C76 C77 120.7(8) . . ?
F8 C76 C75 119.8(9) . . ?
C77 C76 C75 119.4(7) . . ?
F9 C77 C76 119.6(7) . . ?
F9 C77 C78 120.8(9) . . ?
C76 C77 C78 119.7(7) . . ?
F10 C78 C77 116.6(6) . . ?
F10 C78 C73 120.2(6) . . ?
C77 C78 C73 123.2(7) . . ?
C80 C79 C84 118.8(6) . . ?
C80 C79 P3 117.9(5) . . ?
C84 C79 P3 123.3(5) . . ?
C81 C80 C79 121.1(7) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C80 C81 C82 120.3(7) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 119.4(6) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C84 121.2(7) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C79 119.3(7) . . ?
C83 C84 H84 120.4 . . ?
C79 C84 H84 120.4 . . ?
C86 C85 C90 118.4(5) . . ?
C86 C85 P3 123.0(5) . . ?
C90 C85 P3 118.3(4) . . ?
C87 C86 C85 120.2(6) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C88 C87 C86 120.6(6) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 119.9(6) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 119.8(6) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C89 C90 C85 121.0(6) . . ?
C89 C90 H90 119.5 . . ?
C85 C90 H90 119.5 . . ?
C92 C91 C96 117.5(6) . . ?
C92 C91 P3 121.6(5) . . ?
C96 C91 P3 120.7(4) . . ?
C93 C92 C91 121.6(6) . . ?
C93 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C92 C93 C94 120.2(6) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 119.0(6) . . ?
C95 C94 H94 120.5 . . ?
C93 C94 H94 120.5 . . ?
C94 C95 C96 120.6(7) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C91 120.9(6) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
C98 C97 C102 122.7(10) . . ?
C98 C97 P4 116.7(9) . . ?
C102 C97 P4 120.4(9) . . ?
C97 C98 C99 118.3(12) . . ?
C97 C98 H98 120.8 . . ?
C99 C98 H98 120.8 . . ?
C100 C99 C98 119.8(13) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C101 C100 C99 120.9(12) . . ?
C101 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C100 C101 C102 120.3(12) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C101 C102 C97 117.9(11) . . ?
C101 C102 H102 121.1 . . ?
C97 C102 H102 121.1 . . ?
C98A C97A C10C 116.9(9) . . ?
C98A C97A P4 118.3(8) . . ?
C10C C97A P4 124.5(8) . . ?
C97A C98A C99A 121.6(11) . . ?
C97A C98A H98A 119.2 . . ?
C99A C98A H98A 119.2 . . ?
C10A C99A C98A 120.2(13) . . ?
C10A C99A H99A 119.9 . . ?
C98A C99A H99A 119.9 . . ?
C10B C10A C99A 119.1(11) . . ?
C10B C10A H10A 120.4 . . ?
C99A C10A H10A 120.4 . . ?
C10A C10B C10C 121.2(10) . . ?
C10A C10B H10B 119.4 . . ?
C10C C10B H10B 119.4 . . ?
C10B C10C C97A 120.8(10) . . ?
C10B C10C H10C 119.6 . . ?
C97A C10C H10C 119.6 . . ?
C104 C103 C108 121.3(11) . . ?
C104 C103 P4 120.6(10) . . ?
C108 C103 P4 116.3(11) . . ?
C103 C104 C105 118.7(12) . . ?
C103 C104 H104 120.6 . . ?
C105 C104 H104 120.6 . . ?
C104 C105 C106 120.2(13) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C107 C106 C105 120.1(14) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.6(13) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 C103 118.1(11) . . ?
C107 C108 H108 120.9 . . ?
C103 C108 H108 120.9 . . ?
C10E C10D C10I 118.2(10) . . ?
C10E C10D P4 122.1(10) . . ?
C10I C10D P4 119.5(11) . . ?
C10D C10E C10F 121.9(11) . . ?
C10D C10E H10E 119.0 . . ?
C10F C10E H10E 119.0 . . ?
C10G C10F C10E 118.7(12) . . ?
C10G C10F H10F 120.6 . . ?
C10E C10F H10F 120.6 . . ?
C10H C10G C10F 120.0(13) . . ?
C10H C10G H10G 120.0 . . ?
C10F C10G H10G 120.0 . . ?
C10G C10H C10I 121.5(13) . . ?
C10G C10H H10H 119.3 . . ?
C10I C10H H10H 119.3 . . ?
C10H C10I C10D 119.4(12) . . ?
C10H C10I H10I 120.3 . . ?
C10D C10I H10I 120.3 . . ?
C110 C109 C114 120.7(11) . . ?
C110 C109 P4 124.2(10) . . ?
C114 C109 P4 115.0(10) . . ?
C109 C110 C111 119.3(10) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
C112 C111 C110 120.3(11) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C113 C112 C111 119.9(12) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C114 121.0(15) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C113 C114 C109 118.5(14) . . ?
C113 C114 H114 120.8 . . ?
C109 C114 H114 120.8 . . ?
C11K C10J C11O 117.9(10) . . ?
C11K C10J P4 117.8(9) . . ?
C11O C10J P4 124.3(9) . . ?
C10J C11K C11L 122.3(11) . . ?
C10J C11K H11K 118.8 . . ?
C11L C11K H11K 118.8 . . ?
C11K C11L C11M 118.9(11) . . ?
C11K C11L H11L 120.6 . . ?
C11M C11L H11L 120.6 . . ?
C11N C11M C11L 119.4(12) . . ?
C11N C11M H11M 120.3 . . ?
C11L C11M H11M 120.3 . . ?
C11O C11N C11M 122.2(15) . . ?
C11O C11N H11N 118.9 . . ?
C11M C11N H11N 118.9 . . ?
C11N C11O C10J 119.2(14) . . ?
C11N C11O H11O 120.4 . . ?
C10J C11O H11O 120.4 . . ?
C116 C115 H11H 109.5 . . ?
C116 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C116 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C115 C116 C117 117.3(12) . . ?
C115 C116 H11P 108.0 . . ?
C117 C116 H11P 108.0 . . ?
C115 C116 H11Q 108.0 . . ?
C117 C116 H11Q 108.0 . . ?
H11P C116 H11Q 107.2 . . ?
C118 C117 C116 118.3(11) . . ?
C118 C117 H11A 107.7 . . ?
C116 C117 H11A 107.7 . . ?
C118 C117 H11B 107.7 . . ?
C116 C117 H11B 107.7 . . ?
H11A C117 H11B 107.1 . . ?
C117 C118 C119 116.1(12) . . ?
C117 C118 H11C 108.3 . . ?
C119 C118 H11C 108.3 . . ?
C117 C118 H11D 108.3 . . ?
C119 C118 H11D 108.3 . . ?
H11C C118 H11D 107.4 . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C121 C120 H12I 109.5 . . ?
C121 C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
C121 C120 H12K 109.5 . . ?
H12I C120 H12K 109.5 . . ?
H12J C120 H12K 109.5 . . ?
C120 C121 C122 116(2) . . ?
C120 C121 H12M 108.2 . . ?
C122 C121 H12M 108.2 . . ?
C120 C121 H12N 108.2 . . ?
C122 C121 H12N 108.2 . . ?
H12M C121 H12N 107.3 . . ?
C123 C122 C121 126.1(19) . . ?
C123 C122 H12F 105.8 . . ?
C121 C122 H12F 105.8 . . ?
C123 C122 H12G 105.8 . . ?
C121 C122 H12G 105.8 . . ?
H12F C122 H12G 106.2 . . ?
C122 C123 C124 128.8(17) . . ?
C122 C123 H12H 105.1 . . ?
C124 C123 H12H 105.1 . . ?
C122 C123 H12L 105.1 . . ?
C124 C123 H12L 105.1 . . ?
H12H C123 H12L 105.9 . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
Cl1 C125 Cl2 114.1(12) . . ?
Cl1 C125 H12A 108.7 . . ?
Cl2 C125 H12A 108.7 . . ?
Cl1 C125 H12B 108.7 . . ?
Cl2 C125 H12B 108.7 . . ?
H12A C125 H12B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 179.3(6) . . . . ?
Ir1 N1 C1 O1 -0.2(9) . . . . ?
C5 N1 C1 C2 -1.3(9) . . . . ?
Ir1 N1 C1 C2 179.2(5) . . . . ?
O1 C1 C2 C3 -176.6(7) . . . . ?
N1 C1 C2 C3 4.0(11) . . . . ?
C1 C2 C3 C4 -2.6(11) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C1 N1 C5 C4 -2.8(8) . . . . ?
Ir1 N1 C5 C4 176.8(4) . . . . ?
C1 N1 C5 C6 -179.8(5) . . . . ?
Ir1 N1 C5 C6 -0.3(6) . . . . ?
C3 C4 C5 N1 4.0(8) . . . . ?
C3 C4 C5 C6 -179.4(6) . . . . ?
C10 N2 C6 C7 5.1(8) . . . . ?
Zn1 N2 C6 C7 -150.9(4) . . . . ?
C10 N2 C6 C5 -174.9(5) . . . . ?
Zn1 N2 C6 C5 29.1(7) . . . . ?
N1 C5 C6 N2 -177.8(4) . . . . ?
C4 C5 C6 N2 5.4(8) . . . . ?
N1 C5 C6 C7 2.2(7) . . . . ?
C4 C5 C6 C7 -174.6(5) . . . . ?
N2 C6 C7 C8 -3.5(8) . . . . ?
C5 C6 C7 C8 176.5(5) . . . . ?
N2 C6 C7 Ir1 176.8(4) . . . . ?
C5 C6 C7 Ir1 -3.2(6) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
Ir1 C7 C8 C9 180.0(5) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C6 N2 C10 C9 -3.3(8) . . . . ?
Zn1 N2 C10 C9 157.7(5) . . . . ?
C6 N2 C10 C11 175.7(5) . . . . ?
Zn1 N2 C10 C11 -23.3(6) . . . . ?
C8 C9 C10 N2 0.3(9) . . . . ?
C8 C9 C10 C11 -178.6(5) . . . . ?
C15 N3 C11 C12 4.4(8) . . . . ?
Zn1 N3 C11 C12 -179.1(4) . . . . ?
C15 N3 C11 C10 -172.0(5) . . . . ?
Zn1 N3 C11 C10 4.5(6) . . . . ?
N2 C10 C11 N3 13.9(7) . . . . ?
C9 C10 C11 N3 -167.1(5) . . . . ?
N2 C10 C11 C12 -162.4(5) . . . . ?
C9 C10 C11 C12 16.5(9) . . . . ?
N3 C11 C12 C13 0.1(9) . . . . ?
C10 C11 C12 C13 176.2(6) . . . . ?
C11 C12 C13 C14 -2.5(10) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
Zn2 O2 C15 N3 38.0(9) . . . . ?
Zn2 O2 C15 C14 -142.6(5) . . . . ?
C11 N3 C15 O2 173.1(5) . . . . ?
Zn1 N3 C15 O2 -2.8(8) . . . . ?
C11 N3 C15 C14 -6.3(8) . . . . ?
Zn1 N3 C15 C14 177.8(4) . . . . ?
C13 C14 C15 O2 -175.6(6) . . . . ?
C13 C14 C15 N3 3.9(9) . . . . ?
Zn1 O3 C16 N4 39.0(9) . . . . ?
Zn1 O3 C16 C17 -142.4(5) . . . . ?
C20 N4 C16 O3 176.5(5) . . . . ?
Zn2 N4 C16 O3 -1.6(8) . . . . ?
C20 N4 C16 C17 -2.1(9) . . . . ?
Zn2 N4 C16 C17 179.8(5) . . . . ?
O3 C16 C17 C18 -178.7(7) . . . . ?
N4 C16 C17 C18 -0.1(10) . . . . ?
C16 C17 C18 C19 1.3(12) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C16 N4 C20 C19 3.3(9) . . . . ?
Zn2 N4 C20 C19 -178.4(5) . . . . ?
C16 N4 C20 C21 -175.2(5) . . . . ?
Zn2 N4 C20 C21 3.2(7) . . . . ?
C18 C19 C20 N4 -2.1(11) . . . . ?
C18 C19 C20 C21 176.2(7) . . . . ?
C25 N5 C21 C22 -0.6(9) . . . . ?
Zn2 N5 C21 C22 160.0(5) . . . . ?
C25 N5 C21 C20 177.3(5) . . . . ?
Zn2 N5 C21 C20 -22.1(6) . . . . ?
N4 C20 C21 N5 13.9(8) . . . . ?
C19 C20 C21 N5 -164.6(7) . . . . ?
N4 C20 C21 C22 -168.2(6) . . . . ?
C19 C20 C21 C22 13.3(10) . . . . ?
N5 C21 C22 C23 0.5(10) . . . . ?
C20 C21 C22 C23 -177.3(6) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C22 C23 C24 Ir2 -177.3(5) . . . . ?
C21 N5 C25 C24 -0.1(8) . . . . ?
Zn2 N5 C25 C24 -156.0(4) . . . . ?
C21 N5 C25 C26 -178.0(5) . . . . ?
Zn2 N5 C25 C26 26.0(7) . . . . ?
C23 C24 C25 N5 0.9(8) . . . . ?
Ir2 C24 C25 N5 177.7(4) . . . . ?
C23 C24 C25 C26 178.9(5) . . . . ?
Ir2 C24 C25 C26 -4.3(6) . . . . ?
C30 N6 C26 C27 -2.5(7) . . . . ?
Ir2 N6 C26 C27 174.0(4) . . . . ?
C30 N6 C26 C25 179.9(5) . . . . ?
Ir2 N6 C26 C25 -3.6(6) . . . . ?
N5 C25 C26 N6 -176.8(5) . . . . ?
C24 C25 C26 N6 5.1(7) . . . . ?
N5 C25 C26 C27 5.8(8) . . . . ?
C24 C25 C26 C27 -172.3(5) . . . . ?
N6 C26 C27 C28 3.8(8) . . . . ?
C25 C26 C27 C28 -178.9(5) . . . . ?
C26 C27 C28 C29 -1.8(9) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C26 N6 C30 O4 179.7(5) . . . . ?
Ir2 N6 C30 O4 3.4(7) . . . . ?
C26 N6 C30 C29 -0.9(8) . . . . ?
Ir2 N6 C30 C29 -177.2(5) . . . . ?
C28 C29 C30 N6 2.8(9) . . . . ?
C28 C29 C30 O4 -177.7(6) . . . . ?
C37 P1 C31 C32 -126.2(7) . . . . ?
C43 P1 C31 C32 124.8(7) . . . . ?
Ir1 P1 C31 C32 -1.0(8) . . . . ?
C37 P1 C31 C36 58.5(8) . . . . ?
C43 P1 C31 C36 -50.6(8) . . . . ?
Ir1 P1 C31 C36 -176.3(7) . . . . ?
C36 C31 C32 C33 -1.2(14) . . . . ?
P1 C31 C32 C33 -176.5(7) . . . . ?
C31 C32 C33 C34 -0.5(15) . . . . ?
C32 C33 C34 C35 3.1(17) . . . . ?
C33 C34 C35 C36 -4.0(18) . . . . ?
C32 C31 C36 C35 0.3(16) . . . . ?
P1 C31 C36 C35 175.8(9) . . . . ?
C34 C35 C36 C31 2.3(19) . . . . ?
C31 P1 C37 C42 -160.5(6) . . . . ?
C43 P1 C37 C42 -56.1(6) . . . . ?
Ir1 P1 C37 C42 71.5(6) . . . . ?
C31 P1 C37 C38 30.6(6) . . . . ?
C43 P1 C37 C38 135.1(6) . . . . ?
Ir1 P1 C37 C38 -97.4(5) . . . . ?
C42 C37 C38 C39 0.6(11) . . . . ?
P1 C37 C38 C39 169.5(6) . . . . ?
C37 C38 C39 C40 -0.8(12) . . . . ?
C38 C39 C40 C41 1.7(12) . . . . ?
C39 C40 C41 C42 -2.5(12) . . . . ?
C38 C37 C42 C41 -1.4(10) . . . . ?
P1 C37 C42 C41 -170.4(6) . . . . ?
C40 C41 C42 C37 2.3(11) . . . . ?
C37 P1 C43 C44 -6.4(8) . . . . ?
C31 P1 C43 C44 101.0(7) . . . . ?
Ir1 P1 C43 C44 -132.3(7) . . . . ?
C37 P1 C43 C48 177.1(6) . . . . ?
C31 P1 C43 C48 -75.5(6) . . . . ?
Ir1 P1 C43 C48 51.3(6) . . . . ?
C48 C43 C44 C45 -1.1(13) . . . . ?
P1 C43 C44 C45 -177.5(8) . . . . ?
C43 C44 C45 C46 0.7(16) . . . . ?
C44 C45 C46 C47 0.4(17) . . . . ?
C45 C46 C47 C48 -1.0(15) . . . . ?
C46 C47 C48 C43 0.5(14) . . . . ?
C44 C43 C48 C47 0.6(12) . . . . ?
P1 C43 C48 C47 177.2(7) . . . . ?
C55 P2 C49 C50 108.3(7) . . . . ?
C61 P2 C49 C50 -141.5(7) . . . . ?
Ir1 P2 C49 C50 -16.7(7) . . . . ?
C55 P2 C49 C54 -65.7(6) . . . . ?
C61 P2 C49 C54 44.4(6) . . . . ?
Ir1 P2 C49 C54 169.3(5) . . . . ?
C54 C49 C50 C51 1.1(13) . . . . ?
P2 C49 C50 C51 -172.9(7) . . . . ?
C49 C50 C51 C52 -2.1(15) . . . . ?
C50 C51 C52 C53 2.6(16) . . . . ?
C51 C52 C53 C54 -2.0(14) . . . . ?
C52 C53 C54 C49 1.0(12) . . . . ?
C50 C49 C54 C53 -0.5(11) . . . . ?
P2 C49 C54 C53 173.6(6) . . . . ?
C49 P2 C55 C56 -24.7(7) . . . . ?
C61 P2 C55 C56 -130.9(6) . . . . ?
Ir1 P2 C55 C56 102.9(6) . . . . ?
C49 P2 C55 C60 164.1(6) . . . . ?
C61 P2 C55 C60 57.8(6) . . . . ?
Ir1 P2 C55 C60 -68.3(6) . . . . ?
C60 C55 C56 C57 -0.4(11) . . . . ?
P2 C55 C56 C57 -171.8(6) . . . . ?
C55 C56 C57 C58 -1.0(12) . . . . ?
C56 C57 C58 C59 1.5(13) . . . . ?
C57 C58 C59 C60 -0.6(13) . . . . ?
C56 C55 C60 C59 1.3(11) . . . . ?
P2 C55 C60 C59 172.7(6) . . . . ?
C58 C59 C60 C55 -0.9(11) . . . . ?
C55 P2 C61 C66 0.0(6) . . . . ?
C49 P2 C61 C66 -106.0(6) . . . . ?
Ir1 P2 C61 C66 126.3(5) . . . . ?
C55 P2 C61 C62 -178.2(5) . . . . ?
C49 P2 C61 C62 75.8(5) . . . . ?
Ir1 P2 C61 C62 -51.9(5) . . . . ?
C66 C61 C62 C63 0.1(10) . . . . ?
P2 C61 C62 C63 178.4(6) . . . . ?
C61 C62 C63 C64 -1.4(11) . . . . ?
C62 C63 C64 C65 3.1(11) . . . . ?
C63 C64 C65 C66 -3.4(11) . . . . ?
C62 C61 C66 C65 -0.4(10) . . . . ?
P2 C61 C66 C65 -178.5(5) . . . . ?
C64 C65 C66 C61 2.1(11) . . . . ?
C72 C67 C68 F1 -179.6(6) . . . . ?
Zn1 C67 C68 F1 3.8(9) . . . . ?
C72 C67 C68 C69 1.1(9) . . . . ?
Zn1 C67 C68 C69 -175.5(5) . . . . ?
F1 C68 C69 F2 0.8(10) . . . . ?
C67 C68 C69 F2 -179.8(6) . . . . ?
F1 C68 C69 C70 179.6(6) . . . . ?
C67 C68 C69 C70 -1.0(11) . . . . ?
F2 C69 C70 F3 -3.0(11) . . . . ?
C68 C69 C70 F3 178.3(6) . . . . ?
F2 C69 C70 C71 178.6(7) . . . . ?
C68 C69 C70 C71 -0.2(11) . . . . ?
F3 C70 C71 C72 -177.1(6) . . . . ?
C69 C70 C71 C72 1.4(11) . . . . ?
F3 C70 C71 F4 0.6(10) . . . . ?
C69 C70 C71 F4 179.0(6) . . . . ?
F4 C71 C72 F5 1.1(10) . . . . ?
C70 C71 C72 F5 178.8(6) . . . . ?
F4 C71 C72 C67 -179.0(6) . . . . ?
C70 C71 C72 C67 -1.4(11) . . . . ?
C68 C67 C72 F5 -180.0(5) . . . . ?
Zn1 C67 C72 F5 -3.3(8) . . . . ?
C68 C67 C72 C71 0.2(9) . . . . ?
Zn1 C67 C72 C71 176.8(5) . . . . ?
C78 C73 C74 F6 -179.6(6) . . . . ?
Zn2 C73 C74 F6 2.4(8) . . . . ?
C78 C73 C74 C75 -1.1(10) . . . . ?
Zn2 C73 C74 C75 -179.0(6) . . . . ?
C73 C74 C75 F7 -177.1(6) . . . . ?
F6 C74 C75 F7 1.5(10) . . . . ?
C73 C74 C75 C76 0.9(11) . . . . ?
F6 C74 C75 C76 179.5(6) . . . . ?
F7 C75 C76 F8 -0.6(11) . . . . ?
C74 C75 C76 F8 -178.7(7) . . . . ?
F7 C75 C76 C77 177.9(7) . . . . ?
C74 C75 C76 C77 -0.2(11) . . . . ?
F8 C76 C77 F9 -2.2(12) . . . . ?
C75 C76 C77 F9 179.4(7) . . . . ?
F8 C76 C77 C78 178.1(7) . . . . ?
C75 C76 C77 C78 -0.4(12) . . . . ?
F9 C77 C78 F10 1.8(10) . . . . ?
C76 C77 C78 F10 -178.5(7) . . . . ?
F9 C77 C78 C73 -179.5(6) . . . . ?
C76 C77 C78 C73 0.2(11) . . . . ?
C74 C73 C78 F10 179.1(6) . . . . ?
Zn2 C73 C78 F10 -3.0(9) . . . . ?
C74 C73 C78 C77 0.5(10) . . . . ?
Zn2 C73 C78 C77 178.3(5) . . . . ?
C85 P3 C79 C80 -67.2(5) . . . . ?
C91 P3 C79 C80 -173.1(4) . . . . ?
Ir2 P3 C79 C80 60.8(5) . . . . ?
C85 P3 C79 C84 115.6(5) . . . . ?
C91 P3 C79 C84 9.7(5) . . . . ?
Ir2 P3 C79 C84 -116.4(4) . . . . ?
C84 C79 C80 C81 0.5(8) . . . . ?
P3 C79 C80 C81 -176.8(5) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C80 C81 C82 C83 0.8(10) . . . . ?
C81 C82 C83 C84 -0.2(10) . . . . ?
C82 C83 C84 C79 -0.3(10) . . . . ?
C80 C79 C84 C83 0.1(8) . . . . ?
P3 C79 C84 C83 177.3(5) . . . . ?
C79 P3 C85 C86 -5.9(6) . . . . ?
C91 P3 C85 C86 100.9(5) . . . . ?
Ir2 P3 C85 C86 -132.5(5) . . . . ?
C79 P3 C85 C90 -179.9(5) . . . . ?
C91 P3 C85 C90 -73.1(5) . . . . ?
Ir2 P3 C85 C90 53.5(5) . . . . ?
C90 C85 C86 C87 0.0(9) . . . . ?
P3 C85 C86 C87 -174.0(5) . . . . ?
C85 C86 C87 C88 2.0(10) . . . . ?
C86 C87 C88 C89 -2.2(11) . . . . ?
C87 C88 C89 C90 0.5(11) . . . . ?
C88 C89 C90 C85 1.5(10) . . . . ?
C86 C85 C90 C89 -1.7(9) . . . . ?
P3 C85 C90 C89 172.6(5) . . . . ?
C85 P3 C91 C92 -10.9(6) . . . . ?
C79 P3 C91 C92 96.4(6) . . . . ?
Ir2 P3 C91 C92 -138.3(5) . . . . ?
C85 P3 C91 C96 173.5(6) . . . . ?
C79 P3 C91 C96 -79.1(6) . . . . ?
Ir2 P3 C91 C96 46.1(6) . . . . ?
C96 C91 C92 C93 -4.5(10) . . . . ?
P3 C91 C92 C93 179.8(5) . . . . ?
C91 C92 C93 C94 4.5(10) . . . . ?
C92 C93 C94 C95 -1.7(11) . . . . ?
C93 C94 C95 C96 -0.8(11) . . . . ?
C94 C95 C96 C91 0.7(12) . . . . ?
C92 C91 C96 C95 1.9(10) . . . . ?
P3 C91 C96 C95 177.6(6) . . . . ?
C103 P4 C97 C98 78.5(17) . . . . ?
C10J P4 C97 C98 -177.5(14) . . . . ?
Ir2 P4 C97 C98 -56.9(16) . . . . ?
C103 P4 C97 C102 -105.7(17) . . . . ?
C10J P4 C97 C102 -1.7(16) . . . . ?
Ir2 P4 C97 C102 118.9(13) . . . . ?
C102 C97 C98 C99 4(3) . . . . ?
P4 C97 C98 C99 179.3(14) . . . . ?
C97 C98 C99 C100 -1(3) . . . . ?
C98 C99 C100 C101 -1(4) . . . . ?
C99 C100 C101 C102 0(3) . . . . ?
C100 C101 C102 C97 2(3) . . . . ?
C98 C97 C102 C101 -4(3) . . . . ?
P4 C97 C102 C101 -179.2(14) . . . . ?
C109 P4 C97A C98A -81.5(15) . . . . ?
C10D P4 C97A C98A 167.3(16) . . . . ?
Ir2 P4 C97A C98A 41.5(16) . . . . ?
C109 P4 C97A C10C 92.3(14) . . . . ?
C10D P4 C97A C10C -18.9(16) . . . . ?
Ir2 P4 C97A C10C -144.7(11) . . . . ?
C10C C97A C98A C99A 3(3) . . . . ?
P4 C97A C98A C99A 177.6(18) . . . . ?
C97A C98A C99A C10A -1(4) . . . . ?
C98A C99A C10A C10B -3(4) . . . . ?
C99A C10A C10B C10C 3(3) . . . . ?
C10A C10B C10C C97A 0(2) . . . . ?
C98A C97A C10C C10B -3(2) . . . . ?
P4 C97A C10C C10B -176.8(12) . . . . ?
C97 P4 C103 C104 -26(3) . . . . ?
C10J P4 C103 C104 -134(2) . . . . ?
Ir2 P4 C103 C104 109(2) . . . . ?
C97 P4 C103 C108 169.4(19) . . . . ?
C10J P4 C103 C108 61(2) . . . . ?
Ir2 P4 C103 C108 -56(2) . . . . ?
C108 C103 C104 C105 -10(4) . . . . ?
P4 C103 C104 C105 -174.1(18) . . . . ?
C103 C104 C105 C106 4(3) . . . . ?
C104 C105 C106 C107 -1(4) . . . . ?
C105 C106 C107 C108 2(4) . . . . ?
C106 C107 C108 C103 -8(3) . . . . ?
C104 C103 C108 C107 11(4) . . . . ?
P4 C103 C108 C107 176.4(18) . . . . ?
C109 P4 C10D C10E -157(2) . . . . ?
C97A P4 C10D C10E -52(2) . . . . ?
Ir2 P4 C10D C10E 77(2) . . . . ?
C109 P4 C10D C10I 18(2) . . . . ?
C97A P4 C10D C10I 123(2) . . . . ?
Ir2 P4 C10D C10I -108(2) . . . . ?
C10I C10D C10E C10F 4(3) . . . . ?
P4 C10D C10E C10F 179.3(15) . . . . ?
C10D C10E C10F C10G -1(3) . . . . ?
C10E C10F C10G C10H -2(3) . . . . ?
C10F C10G C10H C10I 3(4) . . . . ?
C10G C10H C10I C10D 0(3) . . . . ?
C10E C10D C10I C10H -4(4) . . . . ?
P4 C10D C10I C10H -178.9(18) . . . . ?
C10D P4 C109 C110 99.0(16) . . . . ?
C97A P4 C109 C110 -5.6(15) . . . . ?
Ir2 P4 C109 C110 -133.5(13) . . . . ?
C10D P4 C109 C114 -77.9(17) . . . . ?
C97A P4 C109 C114 177.5(14) . . . . ?
Ir2 P4 C109 C114 49.7(16) . . . . ?
C114 C109 C110 C111 -7(2) . . . . ?
P4 C109 C110 C111 176.8(11) . . . . ?
C109 C110 C111 C112 5(2) . . . . ?
C110 C111 C112 C113 -2(2) . . . . ?
C111 C112 C113 C114 0(3) . . . . ?
C112 C113 C114 C109 -2(3) . . . . ?
C110 C109 C114 C113 5(3) . . . . ?
P4 C109 C114 C113 -178.1(17) . . . . ?
C97 P4 C10J C11K -72.9(15) . . . . ?
C103 P4 C10J C11K 39.5(17) . . . . ?
Ir2 P4 C10J C11K 162.6(12) . . . . ?
C97 P4 C10J C11O 110.5(18) . . . . ?
C103 P4 C10J C11O -137.1(19) . . . . ?
Ir2 P4 C10J C11O -14.0(18) . . . . ?
C11O C10J C11K C11L -1(3) . . . . ?
P4 C10J C11K C11L -178.2(14) . . . . ?
C10J C11K C11L C11M 1(3) . . . . ?
C11K C11L C11M C11N 2(3) . . . . ?
C11L C11M C11N C11O -4(4) . . . . ?
C11M C11N C11O C10J 3(4) . . . . ?
C11K C10J C11O C11N -1(3) . . . . ?
P4 C10J C11O C11N 176.1(18) . . . . ?
C115 C116 C117 C118 -179.5(12) . . . . ?
C116 C117 C118 C119 178.4(10) . . . . ?
C120 C121 C122 C123 -149(3) . . . . ?
C121 C122 C123 C124 -169(3) . . . . ?

_refine_diff_density_max         2.248
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.145



_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cm4119_sq
_database_code_depnum_ccdc_archive 'CCDC 2103821'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_cm4119_sq           
;
PROBLEM: Short Intra D-H..H-X       H1       ..H1A              1.69 Ang.  
RESPONSE: Both A and B-level alerts are consistent with the formation of a 
dihydrogen bonding interaction between H1 and H1A (and the H2A and H3 in 
the second independent molecule). The attractive interaction to the 
unconventional hydrogen bond acceptor hydride (H1A and H2A) enables 
the short intramolecular contact (D-H..H-X).
;
_vrf_PLAT420_cm4119_sq           
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: Both A and B-level alerts are consistent with the formation of a 
dihydrogen bonding interaction between H1 and H1A (and the H2A and H3 in 
the second independent molecule). The attractive interaction to the 
unconventional hydrogen bond acceptor hydride (H1A and H2A) enables 
the short intramolecular contact (D-H..H-X).
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
	2(C51 H42 Ir N3 O2 P2), (C4 H10 O), 1.5(C H2 Cl2) [+ solvent]
;
_chemical_formula_sum            'C53.75 H48.50 Cl1.50 Ir N3 O2.50 P2'
_chemical_formula_weight         1083.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.95100(10)
_cell_length_b                   27.4111(2)
_cell_length_c                   23.76380(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.5510(10)
_cell_angle_gamma                90
_cell_volume                     10101.10(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    66886
_cell_measurement_theta_min      2.4840
_cell_measurement_theta_max      73.2190

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             4356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.784
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            302176
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20398
_reflns_number_gt                17811
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;Modest restraints (SADI/SIMU/DELU/DFIX) were employed as needed 
to lattice solvent molecules and hydrogen atoms.  Five low order
reflections gave indication of being systematically affected by
secondary extinction and were excluded from the refinement.  While
some lattice solvate molecules were able to be located and refined
independently, others were highly disordered and were treated as 
contributing to diffuse scattering by use of the SQUEEZE subroutine 
of the PLATON program suite.  Two primary cavities of total volume
956 A^3 were estimated to contribute 202 electrons per cell as 
solvent scattering.
- PLATON Reference : Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
                     Spek, A.L. (2009). Acta Cryst. D65, 148-155.
                     Spek, A.L. (2015). Acta Cryst. C71, 9-18.
                     PLATON(V-250420),SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+36.5240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20398
_refine_ls_number_parameters     1194
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_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 0.82176(2) 0.74643(2) 0.22232(2) 0.02093(7) Uani 1 1 d D . . . .
H1B H 0.9113(11) 0.759(2) 0.227(3) 0.032(11) Uiso 1 1 d D U . . .
H1A H 0.805(4) 0.7974(6) 0.231(2) 0.032(11) Uiso 1 1 d D U . . .
Ir2 Ir 0.17523(2) 0.32814(2) 0.27334(2) 0.02289(7) Uani 1 1 d D . . . .
H2A H 0.189(4) 0.2759(4) 0.274(3) 0.040(12) Uiso 1 1 d D U . . .
H2B H 0.0844(10) 0.318(2) 0.267(3) 0.040(12) Uiso 1 1 d D U . . .
P1 P 0.80111(8) 0.75123(4) 0.12423(5) 0.0228(2) Uani 1 1 d . . . . .
P2 P 0.86635(8) 0.74657(4) 0.32161(5) 0.0221(2) Uani 1 1 d . . . . .
P3 P 0.12923(8) 0.32164(5) 0.17466(5) 0.0256(2) Uani 1 1 d . . . . .
P4 P 0.20063(8) 0.32868(4) 0.37262(5) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.6439(2) 0.80250(13) 0.22129(16) 0.0311(8) Uani 1 1 d . . . . .
H1 H 0.697(5) 0.806(2) 0.218(3) 0.042(18) Uiso 1 1 d . . . . .
O2 O 0.6309(3) 0.45341(16) 0.2737(2) 0.0562(13) Uani 1 1 d . . . . .
O3 O 0.3531(3) 0.27124(14) 0.27781(16) 0.0343(8) Uani 1 1 d . . . . .
H3 H 0.291(6) 0.270(4) 0.272(4) 0.09(3) Uiso 1 1 d . . . . .
O4 O 0.3686(3) 0.61845(15) 0.20980(18) 0.0423(9) Uani 1 1 d . . . . .
N1 N 0.6925(2) 0.72407(14) 0.22299(16) 0.0213(8) Uani 1 1 d . . . . .
N2 N 0.7483(3) 0.59735(15) 0.23000(17) 0.0260(8) Uani 1 1 d . . . . .
N3 N 0.7275(3) 0.50519(17) 0.2497(2) 0.0346(10) Uani 1 1 d D . . . .
H3N H 0.693(3) 0.5301(15) 0.252(3) 0.034(16) Uiso 1 1 d D . . . .
N4 N 0.3045(2) 0.35003(14) 0.27299(16) 0.0221(8) Uani 1 1 d . . . . .
N5 N 0.2503(2) 0.47702(15) 0.26172(17) 0.0253(8) Uani 1 1 d . . . . .
N6 N 0.2701(3) 0.56781(16) 0.23421(19) 0.0301(9) Uani 1 1 d . . . . .
H6N H 0.307(4) 0.545(2) 0.240(3) 0.036(17) Uiso 1 1 d . . . . .
C1 C 0.6277(3) 0.75442(17) 0.2219(2) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.5442(3) 0.7380(2) 0.2223(2) 0.0309(11) Uani 1 1 d . . . . .
H2 H 0.497908 0.760211 0.220280 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5322(3) 0.68897(19) 0.2256(2) 0.0293(10) Uani 1 1 d . . . . .
H3A H 0.476676 0.676722 0.226211 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6000(3) 0.65664(18) 0.2280(2) 0.0267(10) Uani 1 1 d . . . . .
H4 H 0.591739 0.622494 0.230950 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6790(3) 0.67511(17) 0.22617(19) 0.0224(9) Uani 1 1 d . . . . .
C6 C 0.7556(3) 0.64540(17) 0.22555(19) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.8315(3) 0.66979(17) 0.2206(2) 0.0243(10) Uani 1 1 d . . . . .
C8 C 0.8994(3) 0.63944(18) 0.2157(2) 0.0294(10) Uani 1 1 d . . . . .
H8 H 0.951587 0.653094 0.210076 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8909(3) 0.5891(2) 0.2191(3) 0.0352(12) Uani 1 1 d . . . . .
H9 H 0.937183 0.568513 0.215581 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8157(3) 0.5690(2) 0.2277(2) 0.0296(10) Uani 1 1 d . . . . .
C11 C 0.8035(3) 0.51677(19) 0.2360(2) 0.0327(11) Uani 1 1 d . . . . .
C12 C 0.8593(4) 0.4796(2) 0.2331(3) 0.0390(12) Uani 1 1 d . . . . .
H12 H 0.912257 0.486074 0.222732 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8375(4) 0.4315(2) 0.2455(3) 0.0456(14) Uani 1 1 d . . . . .
H13 H 0.877062 0.405746 0.244584 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7617(5) 0.4215(2) 0.2587(3) 0.0493(16) Uani 1 1 d . . . . .
H14 H 0.748067 0.388769 0.266277 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7017(4) 0.4594(2) 0.2615(3) 0.0416(13) Uani 1 1 d . . . . .
C16 C 0.6932(3) 0.7308(2) 0.0889(2) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.6712(4) 0.6813(2) 0.0851(2) 0.0362(12) Uani 1 1 d . . . . .
H17 H 0.714777 0.657093 0.094210 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5845(4) 0.6679(3) 0.0678(2) 0.0447(15) Uani 1 1 d . . . . .
H18 H 0.569502 0.634325 0.064361 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5213(4) 0.7023(3) 0.0558(2) 0.0463(16) Uani 1 1 d . . . . .
H19 H 0.462686 0.692425 0.044148 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5413(4) 0.7512(3) 0.0603(3) 0.0436(15) Uani 1 1 d . . . . .
H20 H 0.496847 0.775062 0.052460 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6279(3) 0.7653(2) 0.0766(2) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.642166 0.799042 0.079191 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8783(3) 0.71643(18) 0.0939(2) 0.0263(10) Uani 1 1 d . . . . .
C23 C 0.8539(4) 0.6835(2) 0.0481(2) 0.0329(11) Uani 1 1 d . . . . .
H23 H 0.794504 0.678323 0.030975 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9165(4) 0.6584(2) 0.0276(2) 0.0416(13) Uani 1 1 d . . . . .
H24 H 0.899467 0.634923 -0.002331 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0027(4) 0.6671(2) 0.0502(3) 0.0410(13) Uani 1 1 d . . . . .
H25 H 1.044922 0.650288 0.035342 0.049 Uiso 1 1 calc R U . . .
C26 C 1.0278(4) 0.7006(2) 0.0947(2) 0.0378(12) Uani 1 1 d . . . . .
H26 H 1.087270 0.706944 0.110273 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9658(3) 0.7249(2) 0.1166(2) 0.0328(11) Uani 1 1 d . . . . .
H27 H 0.983345 0.747558 0.147393 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8096(3) 0.81154(19) 0.0913(2) 0.0279(10) Uani 1 1 d . . . . .
C29 C 0.8087(3) 0.8148(2) 0.0323(2) 0.0318(11) Uani 1 1 d . . . . .
H29 H 0.804751 0.785940 0.009771 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8136(3) 0.8594(2) 0.0068(2) 0.0339(11) Uani 1 1 d . . . . .
H30 H 0.813683 0.860942 -0.033122 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8184(4) 0.9020(2) 0.0386(2) 0.0379(12) Uani 1 1 d . . . . .
H31 H 0.819841 0.932790 0.020421 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8210(5) 0.8993(2) 0.0973(3) 0.0500(16) Uani 1 1 d . . . . .
H32 H 0.825040 0.928250 0.119759 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8178(4) 0.8538(2) 0.1231(2) 0.0388(12) Uani 1 1 d . . . . .
H33 H 0.821343 0.852107 0.163530 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7934(3) 0.71139(18) 0.35462(19) 0.0252(9) Uani 1 1 d . . . . .
C35 C 0.8053(3) 0.66146(19) 0.3651(2) 0.0290(10) Uani 1 1 d . . . . .
H35 H 0.856821 0.646128 0.360712 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7424(4) 0.6343(2) 0.3820(2) 0.0340(11) Uani 1 1 d . . . . .
H36 H 0.751701 0.600556 0.390282 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6662(3) 0.6557(2) 0.3869(2) 0.0339(11) Uani 1 1 d . . . . .
H37 H 0.623026 0.636634 0.397975 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6524(3) 0.7056(2) 0.3755(2) 0.0326(11) Uani 1 1 d . . . . .
H38 H 0.600087 0.720589 0.378855 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7156(3) 0.73253(19) 0.35956(19) 0.0275(10) Uani 1 1 d . . . . .
H39 H 0.706315 0.766333 0.351667 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8767(3) 0.80610(18) 0.3581(2) 0.0263(10) Uani 1 1 d . . . . .
C41 C 0.9034(3) 0.84588(19) 0.3301(2) 0.0321(11) Uani 1 1 d . . . . .
H41 H 0.912659 0.841922 0.292269 0.039 Uiso 1 1 calc R U . . .
C42 C 0.9167(4) 0.8915(2) 0.3570(2) 0.0356(12) Uani 1 1 d . . . . .
H42 H 0.935199 0.918235 0.337516 0.043 Uiso 1 1 calc R U . . .
C43 C 0.9031(3) 0.89762(19) 0.4117(2) 0.0333(11) Uani 1 1 d . . . . .
H43 H 0.912498 0.928515 0.430235 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8755(4) 0.8584(2) 0.4396(2) 0.0341(11) Uani 1 1 d . . . . .
H44 H 0.865110 0.862824 0.477012 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8627(3) 0.8127(2) 0.4135(2) 0.0305(10) Uani 1 1 d . . . . .
H45 H 0.844564 0.786076 0.433262 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9733(3) 0.72060(18) 0.3515(2) 0.0289(10) Uani 1 1 d . . . . .
C47 C 1.0340(3) 0.7181(2) 0.3182(2) 0.0307(10) Uani 1 1 d . . . . .
H47 H 1.018338 0.727638 0.278662 0.037 Uiso 1 1 calc R U . . .
C48 C 1.1165(4) 0.7021(2) 0.3415(2) 0.0404(13) Uani 1 1 d . . . . .
H48 H 1.158036 0.702120 0.318673 0.048 Uiso 1 1 calc R U . . .
C49 C 1.1391(4) 0.6860(3) 0.3979(3) 0.0477(15) Uani 1 1 d . . . . .
H49 H 1.194978 0.672981 0.413233 0.057 Uiso 1 1 calc R U . . .
C50 C 1.0802(4) 0.6888(3) 0.4324(2) 0.0467(15) Uani 1 1 d . . . . .
H50 H 1.096402 0.678738 0.471657 0.056 Uiso 1 1 calc R U . . .
C51 C 0.9975(3) 0.7064(2) 0.4095(2) 0.0352(12) Uani 1 1 d . . . . .
H51 H 0.957413 0.708805 0.433372 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3695(3) 0.31924(18) 0.2748(2) 0.0274(10) Uani 1 1 d . . . . .
C53 C 0.4523(4) 0.3353(2) 0.2737(2) 0.0339(11) Uani 1 1 d . . . . .
H53 H 0.497982 0.312764 0.274854 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4653(3) 0.3842(2) 0.2710(2) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.520931 0.395988 0.270186 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3989(3) 0.41703(19) 0.2695(2) 0.0273(10) Uani 1 1 d . . . . .
H55 H 0.408383 0.451144 0.267675 0.033 Uiso 1 1 calc R U . . .
C56 C 0.3183(3) 0.39889(17) 0.27067(19) 0.0235(9) Uani 1 1 d . . . . .
C57 C 0.2415(3) 0.42879(17) 0.26821(19) 0.0231(9) Uani 1 1 d . . . . .
C58 C 0.1641(3) 0.40438(18) 0.2696(2) 0.0257(10) Uani 1 1 d . . . . .
C59 C 0.0942(3) 0.43541(19) 0.2678(2) 0.0319(11) Uani 1 1 d . . . . .
H59 H 0.040285 0.421969 0.270407 0.038 Uiso 1 1 calc R U . . .
C60 C 0.1017(3) 0.4853(2) 0.2623(3) 0.0364(12) Uani 1 1 d . . . . .
H60 H 0.053465 0.505940 0.261179 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1808(3) 0.50533(19) 0.2585(2) 0.0287(10) Uani 1 1 d . . . . .
C62 C 0.1929(3) 0.55713(19) 0.2461(2) 0.0314(11) Uani 1 1 d . . . . .
C63 C 0.1336(4) 0.5935(2) 0.2429(3) 0.0362(12) Uani 1 1 d . . . . .
H63 H 0.079754 0.587428 0.252166 0.043 Uiso 1 1 calc R U . . .
C64 C 0.1539(4) 0.6406(2) 0.2254(2) 0.0356(12) Uani 1 1 d . . . . .
H64 H 0.112436 0.666007 0.221977 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2311(4) 0.6501(2) 0.2134(2) 0.0372(12) Uani 1 1 d . . . . .
H65 H 0.242795 0.682021 0.201586 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2950(4) 0.6134(2) 0.2181(2) 0.0344(11) Uani 1 1 d . . . . .
C67 C 0.0961(3) 0.26170(19) 0.1423(2) 0.0279(10) Uani 1 1 d . . . . .
C68 C 0.1097(4) 0.2185(2) 0.1740(2) 0.0326(11) Uani 1 1 d . . . . .
H68 H 0.135958 0.219383 0.214245 0.039 Uiso 1 1 calc R U . . .
C69 C 0.0850(4) 0.1739(2) 0.1467(3) 0.0386(12) Uani 1 1 d . . . . .
H69 H 0.093562 0.144627 0.168740 0.046 Uiso 1 1 calc R U . . .
C70 C 0.0480(4) 0.1719(2) 0.0879(2) 0.0369(12) Uani 1 1 d . . . . .
H70 H 0.032692 0.141394 0.069396 0.044 Uiso 1 1 calc R U . . .
C71 C 0.0333(3) 0.2150(2) 0.0562(2) 0.0336(11) Uani 1 1 d . . . . .
H71 H 0.007326 0.214106 0.015891 0.040 Uiso 1 1 calc R U . . .
C72 C 0.0569(3) 0.2595(2) 0.0836(2) 0.0324(11) Uani 1 1 d . . . . .
H72 H 0.046046 0.288818 0.061836 0.039 Uiso 1 1 calc R U . . .
C73 C 0.2100(4) 0.3401(2) 0.1356(2) 0.0379(13) Uani 1 1 d . . . . .
C74 C 0.2548(3) 0.3056(3) 0.1115(2) 0.0421(14) Uani 1 1 d . . . . .
H74 H 0.238453 0.272273 0.111161 0.050 Uiso 1 1 calc R U . . .
C75 C 0.3240(4) 0.3192(3) 0.0875(3) 0.0574(19) Uani 1 1 d . . . . .
H75 H 0.354200 0.295183 0.071212 0.069 Uiso 1 1 calc R U . . .
C76 C 0.3476(4) 0.3673(3) 0.0878(3) 0.060(2) Uani 1 1 d . . . . .
H76 H 0.393595 0.376688 0.070981 0.072 Uiso 1 1 calc R U . . .
C77 C 0.3058(5) 0.4016(3) 0.1119(3) 0.065(2) Uani 1 1 d . . . . .
H77 H 0.323479 0.434700 0.112305 0.078 Uiso 1 1 calc R U . . .
C78 C 0.2359(5) 0.3887(3) 0.1367(2) 0.0503(17) Uani 1 1 d . . . . .
H78 H 0.207140 0.412947 0.153740 0.060 Uiso 1 1 calc R U . . .
C79 C 0.0304(3) 0.35627(19) 0.1430(2) 0.0304(11) Uani 1 1 d . . . . .
C80 C -0.0452(4) 0.3423(2) 0.1592(3) 0.0386(12) Uani 1 1 d . . . . .
H80 H -0.042899 0.316805 0.186589 0.046 Uiso 1 1 calc R U . . .
C81 C -0.1223(4) 0.3648(2) 0.1360(3) 0.0428(14) Uani 1 1 d . . . . .
H81 H -0.172839 0.354838 0.147536 0.051 Uiso 1 1 calc R U . . .
C82 C -0.1269(4) 0.4017(2) 0.0963(3) 0.0483(15) Uani 1 1 d . . . . .
H82 H -0.180574 0.417016 0.080258 0.058 Uiso 1 1 calc R U . . .
C83 C -0.0533(5) 0.4165(2) 0.0795(3) 0.0512(16) Uani 1 1 d . . . . .
H83 H -0.056220 0.442267 0.052412 0.061 Uiso 1 1 calc R U . . .
C84 C 0.0249(4) 0.3933(2) 0.1027(2) 0.0409(13) Uani 1 1 d . . . . .
H84 H 0.075129 0.402994 0.090584 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2239(3) 0.27023(19) 0.4111(2) 0.0282(10) Uani 1 1 d . . . . .
C86 C 0.1846(3) 0.2278(2) 0.3846(2) 0.0302(10) Uani 1 1 d . . . . .
H86 H 0.146263 0.229835 0.347499 0.036 Uiso 1 1 calc R U . . .
C87 C 0.2009(4) 0.1825(2) 0.4120(2) 0.0350(11) Uani 1 1 d . . . . .
H87 H 0.173006 0.153998 0.394027 0.042 Uiso 1 1 calc R U . . .
C88 C 0.2585(4) 0.1795(2) 0.4659(2) 0.0351(12) Uani 1 1 d . . . . .
H88 H 0.271732 0.148679 0.484092 0.042 Uiso 1 1 calc R U . . .
C89 C 0.2966(4) 0.2214(2) 0.4931(2) 0.0344(11) Uani 1 1 d . . . . .
H89 H 0.334593 0.219218 0.530320 0.041 Uiso 1 1 calc R U . . .
C90 C 0.2793(3) 0.2666(2) 0.4662(2) 0.0306(10) Uani 1 1 d . . . . .
H90 H 0.305329 0.295148 0.485242 0.037 Uiso 1 1 calc R U . . .
C91 C 0.2947(3) 0.36564(19) 0.4050(2) 0.0285(10) Uani 1 1 d . . . . .
C92 C 0.3768(3) 0.3457(2) 0.4093(2) 0.0319(11) Uani 1 1 d . . . . .
H92 H 0.382398 0.312525 0.399240 0.038 Uiso 1 1 calc R U . . .
C93 C 0.4502(4) 0.3743(2) 0.4283(2) 0.0429(14) Uani 1 1 d . . . . .
H93 H 0.505769 0.360424 0.431572 0.051 Uiso 1 1 calc R U . . .
C94 C 0.4424(4) 0.4232(3) 0.4426(3) 0.0491(16) Uani 1 1 d . . . . .
H94 H 0.492477 0.442640 0.455925 0.059 Uiso 1 1 calc R U . . .
C95 C 0.3606(4) 0.4435(3) 0.4371(3) 0.0497(15) Uani 1 1 d . . . . .
H95 H 0.354853 0.476809 0.446428 0.060 Uiso 1 1 calc R U . . .
C96 C 0.2878(4) 0.4149(2) 0.4179(2) 0.0402(13) Uani 1 1 d . . . . .
H96 H 0.232268 0.429105 0.413602 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1149(3) 0.35362(18) 0.4042(2) 0.0281(10) Uani 1 1 d . . . . .
C98 C 0.0322(3) 0.36143(19) 0.3700(2) 0.0290(10) Uani 1 1 d . . . . .
H98 H 0.020261 0.354286 0.329788 0.035 Uiso 1 1 calc R U . . .
C99 C -0.0328(4) 0.3795(2) 0.3940(2) 0.0358(12) Uani 1 1 d . . . . .
H99 H -0.088665 0.385185 0.370184 0.043 Uiso 1 1 calc R U . . .
C100 C -0.0162(4) 0.3893(2) 0.4527(3) 0.0398(13) Uani 1 1 d . . . . .
H100 H -0.060537 0.401733 0.469304 0.048 Uiso 1 1 calc R U . . .
C101 C 0.0656(4) 0.3809(2) 0.4873(2) 0.0399(13) Uani 1 1 d . . . . .
H101 H 0.076925 0.387615 0.527580 0.048 Uiso 1 1 calc R U . . .
C102 C 0.1311(4) 0.3628(2) 0.4635(2) 0.0343(11) Uani 1 1 d . . . . .
H102 H 0.186645 0.356709 0.487552 0.041 Uiso 1 1 calc R U . . .
C105 C 0.7860(9) 0.5353(5) 0.0294(5) 0.136(6) Uani 1 1 d D . . . .
H10A H 0.781433 0.561895 0.001284 0.204 Uiso 1 1 calc R U . . .
H10B H 0.733676 0.534323 0.044295 0.204 Uiso 1 1 calc R U . . .
H10C H 0.792451 0.504204 0.010444 0.204 Uiso 1 1 calc R U . . .
C106 C 0.8631(6) 0.5436(4) 0.0786(4) 0.101(3) Uani 1 1 d D . . . .
H10D H 0.860380 0.576833 0.094319 0.121 Uiso 1 1 calc R U . . .
H10E H 0.862254 0.519913 0.109912 0.121 Uiso 1 1 calc R U . . .
O5 O 0.9441(5) 0.5379(2) 0.0592(3) 0.094(2) Uani 1 1 d D . . . .
C107 C 1.0212(6) 0.5416(4) 0.1061(4) 0.097(4) Uani 1 1 d D . . . .
H10F H 1.018505 0.516909 0.136022 0.116 Uiso 1 1 calc R U . . .
H10G H 1.023518 0.574238 0.124116 0.116 Uiso 1 1 calc R U . . .
C108 C 1.1028(8) 0.5335(5) 0.0839(4) 0.117(5) Uani 1 1 d D . . . .
H10H H 1.105537 0.499308 0.072337 0.175 Uiso 1 1 calc R U . . .
H10I H 1.153610 0.541218 0.114742 0.175 Uiso 1 1 calc R U . . .
H10J H 1.101440 0.554689 0.050548 0.175 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48566(13) 0.55338(7) 0.30021(8) 0.0636(4) Uani 1 1 d D U . . .
Cl2 Cl 0.5797(2) 0.53230(7) 0.41779(9) 0.0921(8) Uani 1 1 d D U . . .
C120 C 0.5284(6) 0.5074(3) 0.3511(3) 0.067(2) Uani 1 1 d D U . . .
H12A H 0.481250 0.485648 0.356350 0.081 Uiso 1 1 calc R U . . .
H12B H 0.570206 0.487441 0.336156 0.081 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5587(3) 0.53360(12) 0.1284(2) 0.0706(11) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.3780(2) 0.54676(13) 0.07449(16) 0.0645(10) Uani 0.5 1 d D U P A 1
C121 C 0.4631(6) 0.5621(6) 0.1318(6) 0.062(4) Uani 0.5 1 d D U P A 1
H12C H 0.471661 0.597870 0.131991 0.074 Uiso 0.5 1 calc R U P A 1
H12D H 0.448096 0.553042 0.168545 0.074 Uiso 0.5 1 calc R U P 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 C7 2.108(5) . ?
Ir1 N1 2.155(4) . ?
Ir1 P1 2.2801(11) . ?
Ir1 P2 2.2993(11) . ?
Ir1 H1B 1.450(5) . ?
Ir1 H1A 1.448(5) . ?
Ir2 C58 2.098(5) . ?
Ir2 N4 2.149(4) . ?
Ir2 P3 2.2943(11) . ?
Ir2 P4 2.2982(11) . ?
Ir2 H2A 1.449(5) . ?
Ir2 H2B 1.450(5) . ?
P1 C16 1.817(5) . ?
P1 C22 1.834(5) . ?
P1 C28 1.848(5) . ?
P2 C34 1.824(5) . ?
P2 C46 1.831(5) . ?
P2 C40 1.837(5) . ?
P3 C73 1.826(6) . ?
P3 C67 1.838(5) . ?
P3 C79 1.843(5) . ?
P4 C91 1.825(5) . ?
P4 C97 1.838(5) . ?
P4 C85 1.839(5) . ?
O1 C1 1.344(6) . ?
O1 H1 0.88(7) . ?
O2 C15 1.240(8) . ?
O3 C52 1.347(6) . ?
O3 H3 0.97(10) . ?
O4 C66 1.244(7) . ?
N1 C1 1.322(6) . ?
N1 C5 1.364(6) . ?
N2 C6 1.329(6) . ?
N2 C10 1.338(6) . ?
N3 C11 1.365(7) . ?
N3 C15 1.371(7) . ?
N3 H3N 0.89(2) . ?
N4 C52 1.330(6) . ?
N4 C56 1.360(6) . ?
N5 C61 1.341(6) . ?
N5 C57 1.342(6) . ?
N6 C62 1.357(7) . ?
N6 C66 1.391(7) . ?
N6 H6N 0.86(7) . ?
C1 C2 1.409(7) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(7) . ?
C6 C7 1.412(6) . ?
C7 C8 1.392(7) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(7) . ?
C11 C12 1.364(8) . ?
C12 C13 1.414(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.347(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.424(9) . ?
C14 H14 0.9500 . ?
C16 C21 1.386(8) . ?
C16 C17 1.399(8) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.394(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.393(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.373(8) . ?
C28 C29 1.401(7) . ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.396(7) . ?
C34 C39 1.399(7) . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.395(7) . ?
C40 C45 1.397(7) . ?
C41 C42 1.397(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.390(7) . ?
C46 C51 1.397(7) . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.398(7) . ?
C53 C54 1.360(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.464(7) . ?
C57 C58 1.412(6) . ?
C58 C59 1.395(7) . ?
C59 C60 1.383(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.398(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.472(7) . ?
C62 C63 1.366(7) . ?
C63 C64 1.416(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.419(8) . ?
C65 H65 0.9500 . ?
C67 C72 1.389(7) . ?
C67 C68 1.393(7) . ?
C68 C69 1.397(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.388(9) . ?
C73 C78 1.394(9) . ?
C74 C75 1.405(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.372(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.354(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.423(10) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.385(7) . ?
C79 C80 1.401(8) . ?
C80 C81 1.371(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.373(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.399(7) . ?
C85 C90 1.400(7) . ?
C86 C87 1.399(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.385(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.396(8) . ?
C91 C92 1.399(7) . ?
C92 C93 1.394(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.397(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.395(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.394(7) . ?
C97 C102 1.395(7) . ?
C98 C99 1.387(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.384(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.388(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.391(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C105 C106 1.503(8) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 O5 1.479(8) . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
O5 C107 1.457(8) . ?
C107 C108 1.529(9) . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
Cl1 C120 1.771(7) . ?
Cl2 C120 1.743(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
Cl3 C121 1.731(11) . ?
Cl4 C121 1.734(11) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ir1 N1 77.98(17) . . ?
C7 Ir1 P1 91.77(13) . . ?
N1 Ir1 P1 96.59(10) . . ?
C7 Ir1 P2 90.89(13) . . ?
N1 Ir1 P2 93.40(10) . . ?
P1 Ir1 P2 169.99(4) . . ?
C7 Ir1 H1B 100(2) . . ?
N1 Ir1 H1B 175(2) . . ?
P1 Ir1 H1B 88(2) . . ?
P2 Ir1 H1B 82(2) . . ?
C7 Ir1 H1A 169(2) . . ?
N1 Ir1 H1A 93(2) . . ?
P1 Ir1 H1A 96(2) . . ?
P2 Ir1 H1A 83(2) . . ?
H1B Ir1 H1A 88(3) . . ?
C58 Ir2 N4 78.10(17) . . ?
C58 Ir2 P3 91.76(13) . . ?
N4 Ir2 P3 95.45(10) . . ?
C58 Ir2 P4 91.69(13) . . ?
N4 Ir2 P4 93.65(10) . . ?
P3 Ir2 P4 170.75(4) . . ?
C58 Ir2 H2A 175(2) . . ?
N4 Ir2 H2A 98(2) . . ?
P3 Ir2 H2A 87(2) . . ?
P4 Ir2 H2A 90(2) . . ?
C58 Ir2 H2B 97(2) . . ?
N4 Ir2 H2B 172(3) . . ?
P3 Ir2 H2B 79(2) . . ?
P4 Ir2 H2B 92(2) . . ?
H2A Ir2 H2B 87(3) . . ?
C16 P1 C22 108.0(2) . . ?
C16 P1 C28 103.6(2) . . ?
C22 P1 C28 100.2(2) . . ?
C16 P1 Ir1 110.41(16) . . ?
C22 P1 Ir1 115.00(16) . . ?
C28 P1 Ir1 118.50(16) . . ?
C34 P2 C46 104.9(2) . . ?
C34 P2 C40 105.2(2) . . ?
C46 P2 C40 100.9(2) . . ?
C34 P2 Ir1 111.42(15) . . ?
C46 P2 Ir1 115.72(16) . . ?
C40 P2 Ir1 117.25(16) . . ?
C73 P3 C67 101.7(3) . . ?
C73 P3 C79 106.7(3) . . ?
C67 P3 C79 98.9(2) . . ?
C73 P3 Ir2 113.76(17) . . ?
C67 P3 Ir2 119.27(16) . . ?
C79 P3 Ir2 114.53(16) . . ?
C91 P4 C97 103.8(2) . . ?
C91 P4 C85 102.9(2) . . ?
C97 P4 C85 101.8(2) . . ?
C91 P4 Ir2 111.47(16) . . ?
C97 P4 Ir2 116.87(16) . . ?
C85 P4 Ir2 118.13(16) . . ?
C1 O1 H1 108(4) . . ?
C52 O3 H3 103(6) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.3(3) . . ?
C6 N2 C10 119.1(4) . . ?
C11 N3 C15 126.1(5) . . ?
C11 N3 H3N 116(4) . . ?
C15 N3 H3N 118(4) . . ?
C52 N4 C56 119.6(4) . . ?
C52 N4 Ir2 124.3(3) . . ?
C56 N4 Ir2 116.1(3) . . ?
C61 N5 C57 117.9(4) . . ?
C62 N6 C66 125.6(5) . . ?
C62 N6 H6N 116(4) . . ?
C66 N6 H6N 118(4) . . ?
N1 C1 O1 117.8(4) . . ?
N1 C1 C2 122.3(4) . . ?
O1 C1 C2 119.9(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 113.7(4) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C5 117.4(4) . . ?
C7 C6 C5 118.0(4) . . ?
C8 C7 C6 115.0(4) . . ?
C8 C7 Ir1 131.3(4) . . ?
C6 C7 Ir1 113.7(3) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 120.5(5) . . ?
N2 C10 C11 115.5(4) . . ?
C9 C10 C11 124.0(5) . . ?
C12 C11 N3 117.7(5) . . ?
C12 C11 C10 127.9(5) . . ?
N3 C11 C10 114.4(5) . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
O2 C15 N3 120.1(6) . . ?
O2 C15 C14 125.0(6) . . ?
N3 C15 C14 114.9(5) . . ?
C21 C16 C17 118.8(5) . . ?
C21 C16 P1 118.1(4) . . ?
C17 C16 P1 121.7(4) . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 120.9(6) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C27 C22 C23 118.8(5) . . ?
C27 C22 P1 117.7(4) . . ?
C23 C22 P1 123.5(4) . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118.3(5) . . ?
C33 C28 P1 122.0(4) . . ?
C29 C28 P1 119.8(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 121.4(5) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C39 118.5(4) . . ?
C35 C34 P2 121.4(4) . . ?
C39 C34 P2 119.0(4) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C34 121.6(5) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C41 C40 C45 118.8(5) . . ?
C41 C40 P2 118.2(4) . . ?
C45 C40 P2 122.9(4) . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 119.9(5) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C47 C46 C51 118.8(5) . . ?
C47 C46 P2 120.5(4) . . ?
C51 C46 P2 120.5(4) . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 119.9(5) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
N4 C52 O3 117.5(4) . . ?
N4 C52 C53 122.2(5) . . ?
O3 C52 C53 120.3(4) . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C55 121.3(5) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.3(5) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
N4 C56 C55 120.9(4) . . ?
N4 C56 C57 114.3(4) . . ?
C55 C56 C57 124.8(4) . . ?
N5 C57 C58 125.9(4) . . ?
N5 C57 C56 116.5(4) . . ?
C58 C57 C56 117.5(4) . . ?
C59 C58 C57 114.1(5) . . ?
C59 C58 Ir2 131.9(4) . . ?
C57 C58 Ir2 114.0(3) . . ?
C60 C59 C58 121.3(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 119.6(5) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
N5 C61 C60 121.1(5) . . ?
N5 C61 C62 115.1(4) . . ?
C60 C61 C62 123.7(5) . . ?
N6 C62 C63 118.8(5) . . ?
N6 C62 C61 114.7(5) . . ?
C63 C62 C61 126.5(5) . . ?
C62 C63 C64 118.6(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 121.3(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 121.3(5) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
O4 C66 N6 119.1(5) . . ?
O4 C66 C65 126.5(5) . . ?
N6 C66 C65 114.4(5) . . ?
C72 C67 C68 118.8(5) . . ?
C72 C67 P3 118.5(4) . . ?
C68 C67 P3 122.7(4) . . ?
C67 C68 C69 120.1(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.7(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.4(5) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 119.8(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C67 C72 C71 121.2(5) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C78 118.7(6) . . ?
C74 C73 P3 121.0(5) . . ?
C78 C73 P3 119.8(5) . . ?
C73 C74 C75 121.1(7) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C77 C76 C75 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 121.0(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 119.2(7) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C84 C79 C80 118.1(5) . . ?
C84 C79 P3 124.7(4) . . ?
C80 C79 P3 117.1(4) . . ?
C81 C80 C79 121.0(5) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 120.3(6) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 120.1(6) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.5(6) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C79 C84 C83 120.9(6) . . ?
C79 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C86 C85 C90 118.7(5) . . ?
C86 C85 P4 118.9(4) . . ?
C90 C85 P4 122.5(4) . . ?
C87 C86 C85 120.9(5) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C88 C87 C86 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C89 C88 C87 120.2(5) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 120.3(5) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C89 C90 C85 120.4(5) . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C96 C91 C92 118.9(5) . . ?
C96 C91 P4 122.0(4) . . ?
C92 C91 P4 118.5(4) . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 120.1(6) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 119.6(6) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C96 C95 C94 120.0(6) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 121.0(6) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
C98 C97 C102 119.1(5) . . ?
C98 C97 P4 120.8(4) . . ?
C102 C97 P4 120.0(4) . . ?
C99 C98 C97 120.8(5) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C100 C99 C98 119.9(5) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 119.7(5) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C100 C101 C102 120.7(5) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C97 119.7(5) . . ?
C101 C102 H102 120.1 . . ?
C97 C102 H102 120.1 . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C106 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O5 C106 C105 110.9(10) . . ?
O5 C106 H10D 109.5 . . ?
C105 C106 H10D 109.5 . . ?
O5 C106 H10E 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 108.0 . . ?
C107 O5 C106 113.4(7) . . ?
O5 C107 C108 111.1(8) . . ?
O5 C107 H10F 109.4 . . ?
C108 C107 H10F 109.4 . . ?
O5 C107 H10G 109.4 . . ?
C108 C107 H10G 109.4 . . ?
H10F C107 H10G 108.0 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
Cl2 C120 Cl1 111.4(4) . . ?
Cl2 C120 H12A 109.3 . . ?
Cl1 C120 H12A 109.3 . . ?
Cl2 C120 H12B 109.3 . . ?
Cl1 C120 H12B 109.3 . . ?
H12A C120 H12B 108.0 . . ?
Cl3 C121 Cl4 113.0(8) . . ?
Cl3 C121 H12C 109.0 . . ?
Cl4 C121 H12C 109.0 . . ?
Cl3 C121 H12D 109.0 . . ?
Cl4 C121 H12D 109.0 . . ?
H12C C121 H12D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 177.2(4) . . . . ?
Ir1 N1 C1 O1 -1.1(6) . . . . ?
C5 N1 C1 C2 -1.9(7) . . . . ?
Ir1 N1 C1 C2 179.8(3) . . . . ?
N1 C1 C2 C3 2.0(7) . . . . ?
O1 C1 C2 C3 -177.1(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C1 N1 C5 C4 0.3(7) . . . . ?
Ir1 N1 C5 C4 178.7(3) . . . . ?
C1 N1 C5 C6 178.5(4) . . . . ?
Ir1 N1 C5 C6 -3.0(5) . . . . ?
C3 C4 C5 N1 1.1(7) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
C10 N2 C6 C7 -2.5(7) . . . . ?
C10 N2 C6 C5 177.8(4) . . . . ?
N1 C5 C6 N2 178.3(4) . . . . ?
C4 C5 C6 N2 -3.5(7) . . . . ?
N1 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
N2 C6 C7 C8 5.1(7) . . . . ?
C5 C6 C7 C8 -175.2(4) . . . . ?
N2 C6 C7 Ir1 -174.6(4) . . . . ?
C5 C6 C7 Ir1 5.1(5) . . . . ?
C6 C7 C8 C9 -3.4(7) . . . . ?
Ir1 C7 C8 C9 176.1(4) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C6 N2 C10 C9 -1.8(7) . . . . ?
C6 N2 C10 C11 176.9(4) . . . . ?
C8 C9 C10 N2 3.2(8) . . . . ?
C8 C9 C10 C11 -175.4(5) . . . . ?
C15 N3 C11 C12 0.5(9) . . . . ?
C15 N3 C11 C10 -177.8(5) . . . . ?
N2 C10 C11 C12 176.7(5) . . . . ?
C9 C10 C11 C12 -4.7(9) . . . . ?
N2 C10 C11 N3 -5.2(7) . . . . ?
C9 C10 C11 N3 173.4(5) . . . . ?
N3 C11 C12 C13 -1.4(9) . . . . ?
C10 C11 C12 C13 176.6(6) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C11 N3 C15 O2 179.8(6) . . . . ?
C11 N3 C15 C14 0.1(9) . . . . ?
C13 C14 C15 O2 -179.5(6) . . . . ?
C13 C14 C15 N3 0.2(9) . . . . ?
C22 P1 C16 C21 -142.6(4) . . . . ?
C28 P1 C16 C21 -37.0(4) . . . . ?
Ir1 P1 C16 C21 90.9(4) . . . . ?
C22 P1 C16 C17 50.9(5) . . . . ?
C28 P1 C16 C17 156.6(4) . . . . ?
Ir1 P1 C16 C17 -75.6(4) . . . . ?
C21 C16 C17 C18 1.4(8) . . . . ?
P1 C16 C17 C18 167.8(4) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C17 C16 C21 C20 -0.3(8) . . . . ?
P1 C16 C21 C20 -167.1(4) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C16 P1 C22 C27 -177.5(4) . . . . ?
C28 P1 C22 C27 74.5(4) . . . . ?
Ir1 P1 C22 C27 -53.7(4) . . . . ?
C16 P1 C22 C23 5.0(5) . . . . ?
C28 P1 C22 C23 -103.1(4) . . . . ?
Ir1 P1 C22 C23 128.7(4) . . . . ?
C27 C22 C23 C24 2.7(8) . . . . ?
P1 C22 C23 C24 -179.8(4) . . . . ?
C22 C23 C24 C25 -2.9(8) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C22 -0.7(8) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
P1 C22 C27 C26 -178.5(4) . . . . ?
C16 P1 C28 C33 114.9(5) . . . . ?
C22 P1 C28 C33 -133.6(5) . . . . ?
Ir1 P1 C28 C33 -7.8(5) . . . . ?
C16 P1 C28 C29 -65.9(5) . . . . ?
C22 P1 C28 C29 45.6(4) . . . . ?
Ir1 P1 C28 C29 171.5(3) . . . . ?
C33 C28 C29 C30 -1.8(8) . . . . ?
P1 C28 C29 C30 179.0(4) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C29 C30 C31 C32 2.1(9) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C29 C28 C33 C32 3.1(9) . . . . ?
P1 C28 C33 C32 -177.7(5) . . . . ?
C31 C32 C33 C28 -1.8(10) . . . . ?
C46 P2 C34 C35 -36.8(4) . . . . ?
C40 P2 C34 C35 -142.8(4) . . . . ?
Ir1 P2 C34 C35 89.2(4) . . . . ?
C46 P2 C34 C39 155.2(4) . . . . ?
C40 P2 C34 C39 49.2(4) . . . . ?
Ir1 P2 C34 C39 -78.9(4) . . . . ?
C39 C34 C35 C36 -2.2(7) . . . . ?
P2 C34 C35 C36 -170.3(4) . . . . ?
C34 C35 C36 C37 2.0(8) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C34 -0.3(7) . . . . ?
C35 C34 C39 C38 1.4(7) . . . . ?
P2 C34 C39 C38 169.7(4) . . . . ?
C34 P2 C40 C41 -158.5(4) . . . . ?
C46 P2 C40 C41 92.6(4) . . . . ?
Ir1 P2 C40 C41 -34.0(4) . . . . ?
C34 P2 C40 C45 24.4(5) . . . . ?
C46 P2 C40 C45 -84.5(4) . . . . ?
Ir1 P2 C40 C45 148.8(4) . . . . ?
C45 C40 C41 C42 0.6(8) . . . . ?
P2 C40 C41 C42 -176.7(4) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C41 C42 C43 C44 -0.5(9) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C43 C44 C45 C40 -0.9(8) . . . . ?
C41 C40 C45 C44 0.0(8) . . . . ?
P2 C40 C45 C44 177.1(4) . . . . ?
C34 P2 C46 C47 145.9(4) . . . . ?
C40 P2 C46 C47 -105.0(4) . . . . ?
Ir1 P2 C46 C47 22.6(5) . . . . ?
C34 P2 C46 C51 -39.1(5) . . . . ?
C40 P2 C46 C51 70.1(5) . . . . ?
Ir1 P2 C46 C51 -162.3(4) . . . . ?
C51 C46 C47 C48 0.0(8) . . . . ?
P2 C46 C47 C48 175.1(4) . . . . ?
C46 C47 C48 C49 3.1(9) . . . . ?
C47 C48 C49 C50 -4.1(10) . . . . ?
C48 C49 C50 C51 2.1(11) . . . . ?
C49 C50 C51 C46 0.9(10) . . . . ?
C47 C46 C51 C50 -1.9(9) . . . . ?
P2 C46 C51 C50 -177.1(5) . . . . ?
C56 N4 C52 O3 179.2(4) . . . . ?
Ir2 N4 C52 O3 -0.9(6) . . . . ?
C56 N4 C52 C53 -0.7(7) . . . . ?
Ir2 N4 C52 C53 179.2(4) . . . . ?
N4 C52 C53 C54 0.3(8) . . . . ?
O3 C52 C53 C54 -179.6(5) . . . . ?
C52 C53 C54 C55 0.1(8) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
C52 N4 C56 C55 0.7(7) . . . . ?
Ir2 N4 C56 C55 -179.2(3) . . . . ?
C52 N4 C56 C57 179.3(4) . . . . ?
Ir2 N4 C56 C57 -0.6(5) . . . . ?
C54 C55 C56 N4 -0.3(7) . . . . ?
C54 C55 C56 C57 -178.8(4) . . . . ?
C61 N5 C57 C58 2.8(7) . . . . ?
C61 N5 C57 C56 179.1(4) . . . . ?
N4 C56 C57 N5 -175.4(4) . . . . ?
C55 C56 C57 N5 3.1(7) . . . . ?
N4 C56 C57 C58 1.2(6) . . . . ?
C55 C56 C57 C58 179.7(4) . . . . ?
N5 C57 C58 C59 -4.5(7) . . . . ?
C56 C57 C58 C59 179.3(4) . . . . ?
N5 C57 C58 Ir2 175.0(4) . . . . ?
C56 C57 C58 Ir2 -1.2(5) . . . . ?
C57 C58 C59 C60 2.9(7) . . . . ?
Ir2 C58 C59 C60 -176.5(4) . . . . ?
C58 C59 C60 C61 0.0(9) . . . . ?
C57 N5 C61 C60 0.6(7) . . . . ?
C57 N5 C61 C62 -174.7(4) . . . . ?
C59 C60 C61 N5 -1.9(9) . . . . ?
C59 C60 C61 C62 172.9(5) . . . . ?
C66 N6 C62 C63 -0.6(8) . . . . ?
C66 N6 C62 C61 176.3(5) . . . . ?
N5 C61 C62 N6 6.1(7) . . . . ?
C60 C61 C62 N6 -169.1(5) . . . . ?
N5 C61 C62 C63 -177.3(5) . . . . ?
C60 C61 C62 C63 7.5(9) . . . . ?
N6 C62 C63 C64 2.1(8) . . . . ?
C61 C62 C63 C64 -174.4(5) . . . . ?
C62 C63 C64 C65 -1.7(9) . . . . ?
C63 C64 C65 C66 -0.3(9) . . . . ?
C62 N6 C66 O4 178.2(5) . . . . ?
C62 N6 C66 C65 -1.2(8) . . . . ?
C64 C65 C66 O4 -177.8(6) . . . . ?
C64 C65 C66 N6 1.6(8) . . . . ?
C73 P3 C67 C72 -63.1(5) . . . . ?
C79 P3 C67 C72 46.2(4) . . . . ?
Ir2 P3 C67 C72 170.9(3) . . . . ?
C73 P3 C67 C68 116.0(5) . . . . ?
C79 P3 C67 C68 -134.7(4) . . . . ?
Ir2 P3 C67 C68 -10.0(5) . . . . ?
C72 C67 C68 C69 0.6(8) . . . . ?
P3 C67 C68 C69 -178.5(4) . . . . ?
C67 C68 C69 C70 1.1(8) . . . . ?
C68 C69 C70 C71 -1.7(9) . . . . ?
C69 C70 C71 C72 0.8(8) . . . . ?
C68 C67 C72 C71 -1.6(8) . . . . ?
P3 C67 C72 C71 177.6(4) . . . . ?
C70 C71 C72 C67 0.9(8) . . . . ?
C67 P3 C73 C74 -25.1(5) . . . . ?
C79 P3 C73 C74 -128.2(4) . . . . ?
Ir2 P3 C73 C74 104.5(4) . . . . ?
C67 P3 C73 C78 163.8(5) . . . . ?
C79 P3 C73 C78 60.7(5) . . . . ?
Ir2 P3 C73 C78 -66.6(5) . . . . ?
C78 C73 C74 C75 -1.2(8) . . . . ?
P3 C73 C74 C75 -172.3(4) . . . . ?
C73 C74 C75 C76 -0.2(9) . . . . ?
C74 C75 C76 C77 1.2(10) . . . . ?
C75 C76 C77 C78 -0.9(10) . . . . ?
C74 C73 C78 C77 1.4(8) . . . . ?
P3 C73 C78 C77 172.7(5) . . . . ?
C76 C77 C78 C73 -0.4(10) . . . . ?
C73 P3 C79 C84 -7.4(5) . . . . ?
C67 P3 C79 C84 -112.5(5) . . . . ?
Ir2 P3 C79 C84 119.5(4) . . . . ?
C73 P3 C79 C80 169.4(4) . . . . ?
C67 P3 C79 C80 64.2(4) . . . . ?
Ir2 P3 C79 C80 -63.8(4) . . . . ?
C84 C79 C80 C81 -0.5(8) . . . . ?
P3 C79 C80 C81 -177.5(5) . . . . ?
C79 C80 C81 C82 0.1(9) . . . . ?
C80 C81 C82 C83 -0.3(9) . . . . ?
C81 C82 C83 C84 0.9(9) . . . . ?
C80 C79 C84 C83 1.0(8) . . . . ?
P3 C79 C84 C83 177.8(4) . . . . ?
C82 C83 C84 C79 -1.3(9) . . . . ?
C91 P4 C85 C86 -156.2(4) . . . . ?
C97 P4 C85 C86 96.4(4) . . . . ?
Ir2 P4 C85 C86 -33.0(4) . . . . ?
C91 P4 C85 C90 24.1(5) . . . . ?
C97 P4 C85 C90 -83.3(4) . . . . ?
Ir2 P4 C85 C90 147.3(4) . . . . ?
C90 C85 C86 C87 -0.8(7) . . . . ?
P4 C85 C86 C87 179.5(4) . . . . ?
C85 C86 C87 C88 -1.3(8) . . . . ?
C86 C87 C88 C89 2.6(8) . . . . ?
C87 C88 C89 C90 -1.7(8) . . . . ?
C88 C89 C90 C85 -0.5(8) . . . . ?
C86 C85 C90 C89 1.7(7) . . . . ?
P4 C85 C90 C89 -178.6(4) . . . . ?
C97 P4 C91 C96 -34.1(5) . . . . ?
C85 P4 C91 C96 -139.9(4) . . . . ?
Ir2 P4 C91 C96 92.5(4) . . . . ?
C97 P4 C91 C92 155.0(4) . . . . ?
C85 P4 C91 C92 49.2(4) . . . . ?
Ir2 P4 C91 C92 -78.4(4) . . . . ?
C96 C91 C92 C93 2.3(7) . . . . ?
P4 C91 C92 C93 173.5(4) . . . . ?
C91 C92 C93 C94 -0.7(8) . . . . ?
C92 C93 C94 C95 -0.7(9) . . . . ?
C93 C94 C95 C96 0.5(10) . . . . ?
C94 C95 C96 C91 1.2(10) . . . . ?
C92 C91 C96 C95 -2.6(8) . . . . ?
P4 C91 C96 C95 -173.4(5) . . . . ?
C91 P4 C97 C98 137.1(4) . . . . ?
C85 P4 C97 C98 -116.3(4) . . . . ?
Ir2 P4 C97 C98 13.9(5) . . . . ?
C91 P4 C97 C102 -46.0(5) . . . . ?
C85 P4 C97 C102 60.7(5) . . . . ?
Ir2 P4 C97 C102 -169.1(4) . . . . ?
C102 C97 C98 C99 2.0(8) . . . . ?
P4 C97 C98 C99 179.0(4) . . . . ?
C97 C98 C99 C100 -1.0(8) . . . . ?
C98 C99 C100 C101 -0.1(9) . . . . ?
C99 C100 C101 C102 0.1(9) . . . . ?
C100 C101 C102 C97 0.9(9) . . . . ?
C98 C97 C102 C101 -1.9(8) . . . . ?
P4 C97 C102 C101 -179.0(4) . . . . ?
C105 C106 O5 C107 -175.2(9) . . . . ?
C106 O5 C107 C108 177.8(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N N2 0.89(2) 2.16(6) 2.605(6) 110(5) . yes
N6 H6N N5 0.86(7) 2.18(6) 2.611(6) 111(5) . yes

_refine_diff_density_max         2.045
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.139


