# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ir-NN
_database_code_depnum_ccdc_archive 'CCDC 1832468'
_audit_update_record             
;
2018-03-25 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H33 Ir N4 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C53 H37 Cl4 Ir N4 O6'
_chemical_formula_weight         1159.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.758(3)
_cell_length_b                   13.838(4)
_cell_length_c                   18.798(5)
_cell_angle_alpha                103.599(2)
_cell_angle_beta                 104.123(2)
_cell_angle_gamma                101.639(2)
_cell_volume                     2300.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35318
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8968
_reflns_number_gt                7206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8968
_refine_ls_number_parameters     727
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 0.0269(4) 0.8300(4) -0.0163(2) 0.0532(13) Uani 1 1 d . . .
H24A H 0.0841 0.8388 -0.0504 0.080 Uiso 1 1 calc R . .
H24B H -0.0568 0.8563 -0.0295 0.080 Uiso 1 1 calc R . .
H24C H -0.0059 0.7579 -0.0211 0.080 Uiso 1 1 calc R . .
C25 C 0.1187(4) 0.8878(3) 0.0644(2) 0.0379(10) Uani 1 1 d . . .
C26 C 0.0707(4) 0.9625(3) 0.1076(2) 0.0450(11) Uani 1 1 d . . .
H26 H -0.0134 0.9759 0.0809 0.054 Uiso 1 1 calc R . .
C27 C 0.1289(4) 1.0198(3) 0.1844(3) 0.0405(11) Uani 1 1 d . . .
C28 C 0.0484(5) 1.0923(4) 0.2165(3) 0.0638(14) Uani 1 1 d . . .
H28A H -0.0373 1.0535 0.2240 0.096 Uiso 1 1 calc R . .
H28B H 0.0195 1.1300 0.1812 0.096 Uiso 1 1 calc R . .
H28C H 0.1117 1.1400 0.2649 0.096 Uiso 1 1 calc R . .
C1A C 0.8911(4) 1.2019(3) 0.4306(2) 0.0401(10) Uani 1 1 d . . .
C2A C 0.9834(5) 1.3001(4) 0.4704(3) 0.0565(13) Uani 1 1 d . . .
H2A H 1.0288 1.3164 0.5230 0.068 Uiso 1 1 calc R . .
C3A C 1.0091(5) 1.3737(4) 0.4340(4) 0.0683(15) Uani 1 1 d . . .
H3A H 1.0727 1.4388 0.4618 0.082 Uiso 1 1 calc R . .
C4A C 0.9412(6) 1.3518(4) 0.3565(4) 0.0689(15) Uani 1 1 d . . .
H4A H 0.9614 1.4012 0.3316 0.083 Uiso 1 1 calc R . .
C5A C 0.8425(5) 1.2557(4) 0.3156(3) 0.0536(12) Uani 1 1 d . . .
H5A H 0.7942 1.2414 0.2636 0.064 Uiso 1 1 calc R . .
C6A C 0.8160(4) 1.1819(3) 0.3515(3) 0.0427(11) Uani 1 1 d . . .
C7A C 0.6480(4) 1.0322(3) 0.3501(2) 0.0332(10) Uani 1 1 d . . .
C8A C 0.5123(4) 0.9599(3) 0.3117(2) 0.0318(9) Uani 1 1 d . . .
C9A C 0.4576(4) 0.9006(3) 0.3558(2) 0.0312(9) Uani 1 1 d . . .
C10A C 0.5325(4) 0.9141(3) 0.4318(2) 0.0376(10) Uani 1 1 d . . .
H10A H 0.4942 0.8728 0.4587 0.045 Uiso 1 1 calc R . .
C11A C 0.6628(4) 0.9885(3) 0.4665(2) 0.0389(11) Uani 1 1 d . . .
C12A C 0.8805(4) 1.0564(3) 0.5718(2) 0.0428(11) Uani 1 1 d . . .
C13A C 0.9559(5) 1.0503(4) 0.6417(2) 0.0504(12) Uani 1 1 d . . .
H13A H 0.9080 1.0113 0.6671 0.061 Uiso 1 1 calc R . .
C14A C 1.1021(5) 1.1021(4) 0.6742(3) 0.0567(13) Uani 1 1 d . . .
H14A H 1.1531 1.1008 0.7226 0.068 Uiso 1 1 calc R . .
C15A C 1.1721(5) 1.1554(4) 0.6347(3) 0.0549(13) Uani 1 1 d . . .
H15A H 1.2724 1.1877 0.6556 0.066 Uiso 1 1 calc R . .
C16A C 1.0972(4) 1.1622(3) 0.5649(2) 0.0483(12) Uani 1 1 d . . .
H16A H 1.1471 1.1984 0.5386 0.058 Uiso 1 1 calc R . .
C17A C 0.9464(4) 1.1151(3) 0.5331(2) 0.0401(11) Uani 1 1 d . . .
C18A C 0.7229(4) 1.0482(3) 0.4264(2) 0.0375(10) Uani 1 1 d . . .
C19A C 0.3164(4) 0.8237(3) 0.3164(2) 0.0323(9) Uani 1 1 d . . .
C20A C 0.2370(4) 0.7604(3) 0.3487(2) 0.0421(11) Uani 1 1 d . . .
H20A H 0.2741 0.7651 0.4003 0.050 Uiso 1 1 calc R . .
C21A C 0.1038(5) 0.6911(3) 0.3046(3) 0.0487(12) Uani 1 1 d . . .
H21A H 0.0507 0.6485 0.3259 0.058 Uiso 1 1 calc R . .
C22A C 0.0506(5) 0.6858(3) 0.2289(3) 0.0498(12) Uani 1 1 d . . .
H22A H -0.0396 0.6399 0.1981 0.060 Uiso 1 1 calc R . .
C23A C 0.1316(4) 0.7487(3) 0.1992(2) 0.0403(10) Uani 1 1 d . . .
H23A H 0.0950 0.7440 0.1475 0.048 Uiso 1 1 calc R . .
C1B C 0.6158(4) 0.5768(3) 0.2117(2) 0.0387(10) Uani 1 1 d . . .
C2B C 0.6820(5) 0.5121(4) 0.2459(3) 0.0520(12) Uani 1 1 d . . .
H2B H 0.7394 0.4771 0.2228 0.062 Uiso 1 1 calc R . .
C3B C 0.6629(6) 0.4999(4) 0.3132(3) 0.0692(16) Uani 1 1 d . . .
H3B H 0.7072 0.4561 0.3354 0.083 Uiso 1 1 calc R . .
C4B C 0.5795(6) 0.5512(4) 0.3484(3) 0.0707(16) Uani 1 1 d . . .
H4B H 0.5668 0.5418 0.3940 0.085 Uiso 1 1 calc R . .
C5B C 0.5139(5) 0.6172(4) 0.3157(3) 0.0536(13) Uani 1 1 d . . .
H5B H 0.4587 0.6533 0.3396 0.064 Uiso 1 1 calc R . .
C6B C 0.5315(4) 0.6285(3) 0.2481(2) 0.0388(10) Uani 1 1 d . . .
C7B C 0.5358(4) 0.7450(3) 0.1742(2) 0.0299(9) Uani 1 1 d . . .
C8B C 0.5156(4) 0.8396(3) 0.1672(2) 0.0284(9) Uani 1 1 d . . .
C9B C 0.5949(4) 0.8844(3) 0.1236(2) 0.0296(9) Uani 1 1 d . . .
C10B C 0.6821(4) 0.8350(3) 0.0879(2) 0.0361(10) Uani 1 1 d . . .
H10B H 0.7301 0.8654 0.0583 0.043 Uiso 1 1 calc R . .
C11B C 0.6968(4) 0.7423(3) 0.0963(2) 0.0341(10) Uani 1 1 d . . .
C12B C 0.7528(4) 0.5882(3) 0.0469(2) 0.0384(10) Uani 1 1 d . . .
C13B C 0.7995(5) 0.5340(4) -0.0101(3) 0.0555(13) Uani 1 1 d . . .
H13B H 0.8513 0.5687 -0.0364 0.067 Uiso 1 1 calc R . .
C14B C 0.7684(6) 0.4282(4) -0.0273(3) 0.0637(14) Uani 1 1 d . . .
H14B H 0.8019 0.3912 -0.0643 0.076 Uiso 1 1 calc R . .
C15B C 0.6892(5) 0.3774(4) 0.0095(3) 0.0569(13) Uani 1 1 d . . .
H15B H 0.6662 0.3056 -0.0037 0.068 Uiso 1 1 calc R . .
C16B C 0.6422(5) 0.4316(3) 0.0667(3) 0.0460(11) Uani 1 1 d . . .
H16B H 0.5871 0.3961 0.0913 0.055 Uiso 1 1 calc R . .
C17B C 0.6771(4) 0.5382(3) 0.0871(2) 0.0357(10) Uani 1 1 d . . .
C18B C 0.6223(4) 0.6960(3) 0.1387(2) 0.0310(9) Uani 1 1 d . . .
C19B C 0.5804(4) 0.9856(3) 0.1200(2) 0.0341(10) Uani 1 1 d . . .
C20B C 0.6471(5) 1.0460(4) 0.0821(2) 0.0480(12) Uani 1 1 d . . .
H20B H 0.7074 1.0218 0.0549 0.058 Uiso 1 1 calc R . .
C21B C 0.6249(5) 1.1412(4) 0.0844(3) 0.0633(14) Uani 1 1 d . . .
H21B H 0.6686 1.1813 0.0582 0.076 Uiso 1 1 calc R . .
C22B C 0.5374(5) 1.1769(4) 0.1256(3) 0.0648(15) Uani 1 1 d . . .
H22B H 0.5222 1.2417 0.1283 0.078 Uiso 1 1 calc R . .
C23B C 0.4735(5) 1.1160(4) 0.1624(3) 0.0503(12) Uani 1 1 d . . .
H23B H 0.4139 1.1402 0.1900 0.060 Uiso 1 1 calc R . .
Ir1 Ir 0.381926(17) 0.919801(13) 0.202262(9) 0.03048(6) Uani 1 1 d . . .
N1A N 0.8603(4) 1.1226(3) 0.46288(19) 0.0444(9) Uani 1 1 d . . .
N2A N 0.2612(3) 0.8168(2) 0.24084(17) 0.0310(8) Uani 1 1 d . . .
N1B N 0.6343(4) 0.5985(3) 0.14465(19) 0.0405(9) Uani 1 1 d . . .
N2B N 0.4933(3) 1.0216(3) 0.16032(17) 0.0330(8) Uani 1 1 d . . .
O3 O 0.2338(3) 0.8602(2) 0.08772(14) 0.0390(7) Uani 1 1 d . . .
O4 O 0.2450(3) 1.0165(2) 0.23162(15) 0.0409(7) Uani 1 1 d . . .
O1A O 0.7150(3) 1.0886(2) 0.30918(15) 0.0432(7) Uani 1 1 d . . .
O2A O 0.7330(3) 1.0024(2) 0.54340(15) 0.0517(8) Uani 1 1 d . . .
O1B O 0.4629(3) 0.6945(2) 0.21631(15) 0.0391(7) Uani 1 1 d . . .
O2B O 0.7872(3) 0.6947(2) 0.06230(16) 0.0458(8) Uani 1 1 d . . .
C29A C 0.8150(14) 0.5974(11) 0.7675(7) 0.106(3) Uiso 0.580(4) 1 d PDU A 1
H29A H 0.8228 0.6206 0.7234 0.128 Uiso 0.580(4) 1 calc PR A 1
H29B H 0.7576 0.5255 0.7483 0.128 Uiso 0.580(4) 1 calc PR A 1
Cl1A Cl 0.9894(12) 0.6047(10) 0.8223(8) 0.112(3) Uani 0.580(4) 1 d PDU A 1
Cl2A Cl 0.7230(11) 0.6675(7) 0.8144(6) 0.117(3) Uani 0.580(4) 1 d PDU A 1
C29Z C 0.797(2) 0.5499(17) 0.7945(14) 0.104(4) Uiso 0.322(6) 1 d PDU B 2
H29C H 0.7730 0.5366 0.7393 0.124 Uiso 0.322(6) 1 calc PR B 2
H29D H 0.7554 0.4865 0.8044 0.124 Uiso 0.322(6) 1 calc PR B 2
Cl1Z Cl 0.987(2) 0.5854(19) 0.8346(14) 0.100(4) Uani 0.322(6) 1 d PDU B 2
Cl2Z Cl 0.722(2) 0.6433(14) 0.8311(11) 0.115(4) Uani 0.322(6) 1 d PDU B 2
C29 C 0.810(7) 0.634(5) 0.746(3) 0.088(4) Uani 0.098(4) 1 d PDU C 3
H29E H 0.8939 0.6901 0.7520 0.105 Uiso 0.098(4) 1 calc PR C 3
H29F H 0.7651 0.5976 0.6921 0.105 Uiso 0.098(4) 1 calc PR C 3
Cl1 Cl 0.869(3) 0.5505(19) 0.7939(15) 0.111(5) Uani 0.098(4) 1 d PDU C 3
Cl2 Cl 0.686(3) 0.683(2) 0.7830(17) 0.118(5) Uani 0.098(4) 1 d PDU C 3
C29B C 0.4366(15) 0.2258(16) 0.3973(16) 0.100(4) Uiso 0.431(4) 1 d PDU D 4
H29G H 0.4482 0.2159 0.3466 0.120 Uiso 0.431(4) 1 calc PR D 4
H29H H 0.4131 0.1586 0.4057 0.120 Uiso 0.431(4) 1 calc PR D 4
Cl1B Cl 0.5992(9) 0.3048(12) 0.4666(6) 0.118(3) Uani 0.431(4) 1 d PDU D 4
Cl2B Cl 0.2979(9) 0.2819(10) 0.4032(6) 0.142(4) Uani 0.431(4) 1 d PDU D 4
C29Y C 0.424(2) 0.205(2) 0.395(2) 0.109(5) Uiso 0.335(6) 1 d PDU E 5
H29I H 0.3996 0.1903 0.3392 0.131 Uiso 0.335(6) 1 calc PR E 5
H29J H 0.4264 0.1410 0.4070 0.131 Uiso 0.335(6) 1 calc PR E 5
Cl1Y Cl 0.5931(15) 0.2956(16) 0.4392(9) 0.144(4) Uani 0.335(6) 1 d PDU E 5
Cl2Y Cl 0.2962(13) 0.2527(11) 0.4253(8) 0.136(4) Uani 0.335(6) 1 d PDU E 5
C29N C 0.390(9) 0.233(4) 0.398(7) 0.130(6) Uiso 0.091(4) 1 d PDU F 6
H29K H 0.4317 0.2168 0.4446 0.156 Uiso 0.091(4) 1 calc PR F 6
H29L H 0.3188 0.1709 0.3613 0.156 Uiso 0.091(4) 1 calc PR F 6
Cl1N Cl 0.526(3) 0.277(2) 0.3602(19) 0.138(6) Uani 0.091(4) 1 d PDU F 6
Cl2N Cl 0.307(4) 0.331(3) 0.417(2) 0.127(6) Uani 0.091(4) 1 d PDU F 6
C29O C 0.459(4) 0.292(4) 0.4416(14) 0.144(6) Uiso 0.142(4) 1 d PDU G 7
H29M H 0.3831 0.3131 0.4611 0.172 Uiso 0.142(4) 1 calc PR G 7
H29N H 0.4588 0.2232 0.4464 0.172 Uiso 0.142(4) 1 calc PR G 7
Cl1O Cl 0.628(2) 0.3777(17) 0.4932(11) 0.144(5) Uani 0.142(4) 1 d PDU G 7
Cl2O Cl 0.425(2) 0.2885(15) 0.3463(10) 0.166(5) Uani 0.142(4) 1 d PDU G 7


_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
C24 C25 1.491(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.270(4) . ?
C25 C26 1.391(5) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 O4 1.274(4) . ?
C27 C28 1.502(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1A C2A 1.384(6) . ?
C1A N1A 1.391(5) . ?
C1A C6A 1.419(6) . ?
C2A C3A 1.370(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.377(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.389(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.367(6) . ?
C5A H5A 0.9300 . ?
C6A O1A 1.376(5) . ?
C7A C18A 1.384(5) . ?
C7A C8A 1.391(5) . ?
C7A O1A 1.396(4) . ?
C8A C9A 1.416(5) . ?
C8A Ir1 2.015(4) . ?
C9A C10A 1.384(5) . ?
C9A C19A 1.456(5) . ?
C10A C11A 1.362(5) . ?
C10A H10A 0.9300 . ?
C11A C18A 1.380(5) . ?
C11A O2A 1.389(4) . ?
C12A C13A 1.371(5) . ?
C12A C17A 1.379(6) . ?
C12A O2A 1.385(5) . ?
C13A C14A 1.371(6) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.364(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.374(6) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.396(5) . ?
C16A H16A 0.9300 . ?
C17A N1A 1.420(5) . ?
C18A N1A 1.411(5) . ?
C19A N2A 1.363(4) . ?
C19A C20A 1.395(5) . ?
C20A C21A 1.376(5) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.370(6) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.364(5) . ?
C22A H22A 0.9300 . ?
C23A N2A 1.338(5) . ?
C23A H23A 0.9300 . ?
C1B C2B 1.389(5) . ?
C1B C6B 1.393(5) . ?
C1B N1B 1.407(5) . ?
C2B C3B 1.367(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.371(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.390(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.361(5) . ?
C5B H5B 0.9300 . ?
C6B O1B 1.396(4) . ?
C7B C18B 1.382(5) . ?
C7B C8B 1.392(5) . ?
C7B O1B 1.399(4) . ?
C8B C9B 1.416(5) . ?
C8B Ir1 2.008(4) . ?
C9B C10B 1.392(5) . ?
C9B C19B 1.452(5) . ?
C10B C11B 1.360(5) . ?
C10B H10B 0.9300 . ?
C11B C18B 1.382(5) . ?
C11B O2B 1.390(4) . ?
C12B C17B 1.383(5) . ?
C12B C13B 1.383(6) . ?
C12B O2B 1.386(5) . ?
C13B C14B 1.375(6) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.356(6) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.390(6) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.381(5) . ?
C16B H16B 0.9300 . ?
C17B N1B 1.406(5) . ?
C18B N1B 1.405(5) . ?
C19B N2B 1.362(5) . ?
C19B C20B 1.384(5) . ?
C20B C21B 1.371(6) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.373(6) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.361(6) . ?
C22B H22B 0.9300 . ?
C23B N2B 1.351(5) . ?
C23B H23B 0.9300 . ?
Ir1 N2B 2.028(3) . ?
Ir1 N2A 2.042(3) . ?
Ir1 O3 2.138(3) . ?
Ir1 O4 2.148(2) . ?
C29A Cl2A 1.691(10) . ?
C29A Cl1A 1.730(11) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29Z Cl2Z 1.699(14) . ?
C29Z Cl1Z 1.734(14) . ?
C29Z H29C 0.9700 . ?
C29Z H29D 0.9700 . ?
C29 Cl2 1.706(16) . ?
C29 Cl1 1.722(16) . ?
C29 H29E 0.9700 . ?
C29 H29F 0.9700 . ?
C29B Cl2B 1.704(12) . ?
C29B Cl1B 1.741(14) . ?
C29B H29G 0.9700 . ?
C29B H29H 0.9700 . ?
C29Y Cl2Y 1.681(14) . ?
C29Y Cl1Y 1.732(14) . ?
C29Y H29I 0.9700 . ?
C29Y H29J 0.9700 . ?
C29N Cl1N 1.724(17) . ?
C29N Cl2N 1.732(16) . ?
C29N H29K 0.9700 . ?
C29N H29L 0.9700 . ?
C29O Cl1O 1.723(16) . ?
C29O Cl2O 1.730(16) . ?
C29O H29M 0.9700 . ?
C29O H29N 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C26 126.2(4) . . ?
O3 C25 C24 114.9(4) . . ?
C26 C25 C24 118.9(4) . . ?
C27 C26 C25 129.8(4) . . ?
C27 C26 H26 115.1 . . ?
C25 C26 H26 115.1 . . ?
O4 C27 C26 126.2(4) . . ?
O4 C27 C28 115.9(4) . . ?
C26 C27 C28 117.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2A C1A N1A 125.0(4) . . ?
C2A C1A C6A 117.8(4) . . ?
N1A C1A C6A 117.2(4) . . ?
C3A C2A C1A 121.3(5) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C2A C3A C4A 120.4(5) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A C5A 119.6(5) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 120.3(5) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A O1A 118.3(4) . . ?
C5A C6A C1A 120.4(4) . . ?
O1A C6A C1A 121.3(4) . . ?
C18A C7A C8A 123.0(4) . . ?
C18A C7A O1A 118.2(3) . . ?
C8A C7A O1A 118.7(3) . . ?
C7A C8A C9A 115.0(3) . . ?
C7A C8A Ir1 131.4(3) . . ?
C9A C8A Ir1 113.6(3) . . ?
C10A C9A C8A 122.7(4) . . ?
C10A C9A C19A 121.5(4) . . ?
C8A C9A C19A 115.8(3) . . ?
C11A C10A C9A 119.2(4) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C10A C11A C18A 120.9(4) . . ?
C10A C11A O2A 117.9(4) . . ?
C18A C11A O2A 121.2(4) . . ?
C13A C12A C17A 122.1(4) . . ?
C13A C12A O2A 116.1(4) . . ?
C17A C12A O2A 121.8(4) . . ?
C14A C13A C12A 119.8(5) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 119.3(4) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C14A C15A C16A 121.2(4) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A C17A 120.2(4) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C12A C17A C16A 117.2(4) . . ?
C12A C17A N1A 119.3(4) . . ?
C16A C17A N1A 123.5(4) . . ?
C11A C18A C7A 119.1(4) . . ?
C11A C18A N1A 120.0(4) . . ?
C7A C18A N1A 120.9(4) . . ?
N2A C19A C20A 119.6(4) . . ?
N2A C19A C9A 114.0(3) . . ?
C20A C19A C9A 126.3(4) . . ?
C21A C20A C19A 120.2(4) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C22A C21A C20A 119.0(4) . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
C23A C22A C21A 119.1(4) . . ?
C23A C22A H22A 120.4 . . ?
C21A C22A H22A 120.4 . . ?
N2A C23A C22A 123.0(4) . . ?
N2A C23A H23A 118.5 . . ?
C22A C23A H23A 118.5 . . ?
C2B C1B C6B 118.3(4) . . ?
C2B C1B N1B 124.5(4) . . ?
C6B C1B N1B 117.1(3) . . ?
C3B C2B C1B 120.1(4) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C2B C3B C4B 121.0(4) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C5B 119.7(5) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 119.3(4) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
C5B C6B C1B 121.6(4) . . ?
C5B C6B O1B 117.9(4) . . ?
C1B C6B O1B 120.5(3) . . ?
C18B C7B C8B 122.6(3) . . ?
C18B C7B O1B 117.6(3) . . ?
C8B C7B O1B 119.9(3) . . ?
C7B C8B C9B 115.3(3) . . ?
C7B C8B Ir1 130.9(3) . . ?
C9B C8B Ir1 113.6(3) . . ?
C10B C9B C8B 122.1(3) . . ?
C10B C9B C19B 122.6(3) . . ?
C8B C9B C19B 115.3(3) . . ?
C11B C10B C9B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C18B 119.9(3) . . ?
C10B C11B O2B 119.7(3) . . ?
C18B C11B O2B 120.3(3) . . ?
C17B C12B C13B 121.3(4) . . ?
C17B C12B O2B 121.6(4) . . ?
C13B C12B O2B 117.0(4) . . ?
C14B C13B C12B 119.1(4) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C15B C14B C13B 120.4(5) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 120.6(5) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C17B C16B C15B 120.1(4) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C12B 118.4(4) . . ?
C16B C17B N1B 123.4(4) . . ?
C12B C17B N1B 118.1(4) . . ?
C11B C18B C7B 120.1(4) . . ?
C11B C18B N1B 119.4(3) . . ?
C7B C18B N1B 120.6(3) . . ?
N2B C19B C20B 119.6(4) . . ?
N2B C19B C9B 113.6(3) . . ?
C20B C19B C9B 126.8(4) . . ?
C21B C20B C19B 120.5(4) . . ?
C21B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
C20B C21B C22B 119.4(4) . . ?
C20B C21B H21B 120.3 . . ?
C22B C21B H21B 120.3 . . ?
C23B C22B C21B 118.9(4) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
N2B C23B C22B 122.6(4) . . ?
N2B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C8B Ir1 C8A 90.03(14) . . ?
C8B Ir1 N2B 80.32(14) . . ?
C8A Ir1 N2B 101.59(14) . . ?
C8B Ir1 N2A 100.88(13) . . ?
C8A Ir1 N2A 80.75(14) . . ?
N2B Ir1 N2A 177.41(12) . . ?
C8B Ir1 O3 88.56(12) . . ?
C8A Ir1 O3 173.35(13) . . ?
N2B Ir1 O3 84.58(11) . . ?
N2A Ir1 O3 93.13(11) . . ?
C8B Ir1 O4 173.38(13) . . ?
C8A Ir1 O4 93.11(12) . . ?
N2B Ir1 O4 93.34(12) . . ?
N2A Ir1 O4 85.38(11) . . ?
O3 Ir1 O4 88.96(10) . . ?
C1A N1A C18A 116.5(3) . . ?
C1A N1A C17A 126.4(4) . . ?
C18A N1A C17A 116.8(4) . . ?
C23A N2A C19A 119.0(3) . . ?
C23A N2A Ir1 125.2(3) . . ?
C19A N2A Ir1 115.7(2) . . ?
C18B N1B C17B 116.7(3) . . ?
C18B N1B C1B 115.8(3) . . ?
C17B N1B C1B 127.2(3) . . ?
C23B N2B C19B 119.1(3) . . ?
C23B N2B Ir1 124.5(3) . . ?
C19B N2B Ir1 116.0(3) . . ?
C25 O3 Ir1 124.6(3) . . ?
C27 O4 Ir1 124.2(3) . . ?
C6A O1A C7A 116.6(3) . . ?
C12A O2A C11A 116.9(3) . . ?
C6B O1B C7B 115.6(3) . . ?
C12B O2B C11B 115.3(3) . . ?
Cl2A C29A Cl1A 114.9(8) . . ?
Cl2A C29A H29A 108.5 . . ?
Cl1A C29A H29A 108.5 . . ?
Cl2A C29A H29B 108.5 . . ?
Cl1A C29A H29B 108.5 . . ?
H29A C29A H29B 107.5 . . ?
Cl2Z C29Z Cl1Z 111.7(12) . . ?
Cl2Z C29Z H29C 109.3 . . ?
Cl1Z C29Z H29C 109.3 . . ?
Cl2Z C29Z H29D 109.3 . . ?
Cl1Z C29Z H29D 109.3 . . ?
H29C C29Z H29D 107.9 . . ?
Cl2 C29 Cl1 110.2(14) . . ?
Cl2 C29 H29E 109.6 . . ?
Cl1 C29 H29E 109.6 . . ?
Cl2 C29 H29F 109.6 . . ?
Cl1 C29 H29F 109.6 . . ?
H29E C29 H29F 108.1 . . ?
Cl2B C29B Cl1B 109.4(9) . . ?
Cl2B C29B H29G 109.8 . . ?
Cl1B C29B H29G 109.8 . . ?
Cl2B C29B H29H 109.8 . . ?
Cl1B C29B H29H 109.8 . . ?
H29G C29B H29H 108.2 . . ?
Cl2Y C29Y Cl1Y 108.5(11) . . ?
Cl2Y C29Y H29I 110.0 . . ?
Cl1Y C29Y H29I 110.0 . . ?
Cl2Y C29Y H29J 110.0 . . ?
Cl1Y C29Y H29J 110.0 . . ?
H29I C29Y H29J 108.4 . . ?
Cl1N C29N Cl2N 106.9(14) . . ?
Cl1N C29N H29K 110.4 . . ?
Cl2N C29N H29K 110.4 . . ?
Cl1N C29N H29L 110.4 . . ?
Cl2N C29N H29L 110.4 . . ?
H29K C29N H29L 108.6 . . ?
Cl1O C29O Cl2O 108.2(14) . . ?
Cl1O C29O H29M 110.1 . . ?
Cl2O C29O H29M 110.1 . . ?
Cl1O C29O H29N 110.1 . . ?
Cl2O C29O H29N 110.1 . . ?
H29M C29O H29N 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_Ir-OB
_database_code_depnum_ccdc_archive 'CCDC 1832469'
_audit_update_record             
;
2018-03-25 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H37 B Cl3 Ir N2 O6'
_chemical_formula_weight         1095.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.7106(11)
_cell_length_b                   23.3274(17)
_cell_length_c                   12.5713(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.3520(10)
_cell_angle_gamma                90
_cell_volume                     4313.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8533
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             2176.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    3.338
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7556
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7556
_reflns_number_gt                6306
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+6.4241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7556
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.010
_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
O6 O 0.5577(2) 0.55479(16) 0.2715(3) 0.0169(8) Uani 1 1 d . . . . .
Ir1 Ir 0.56269(2) 0.63972(2) 0.20791(2) 0.01270(9) Uani 1 1 d . . . . .
O2 O 0.6434(3) 0.71963(17) 0.0000(3) 0.0184(9) Uani 1 1 d . . . . .
O3 O 0.3344(3) 0.65794(18) 0.1931(3) 0.0203(9) Uani 1 1 d . . . . .
O5 O 0.6816(2) 0.65618(16) 0.2991(3) 0.0171(9) Uani 1 1 d . . . . .
N1 N 0.6381(3) 0.60482(19) 0.0876(4) 0.0148(10) Uani 1 1 d . . . . .
N2 N 0.4889(3) 0.67305(19) 0.3305(4) 0.0127(10) Uani 1 1 d . . . . .
O1 O 0.5893(3) 0.90376(16) 0.1569(4) 0.0253(10) Uani 1 1 d . . . . .
C8 C 0.4621(4) 0.6187(2) 0.1049(5) 0.0143(12) Uani 1 1 d . . . . .
C9 C 0.7293(4) 0.5505(3) -0.0757(5) 0.0217(13) Uani 1 1 d . . . . .
H9 H 0.7599 0.5324 -0.1308 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5676(3) 0.7237(2) 0.1694(5) 0.0151(12) Uani 1 1 d . . . . .
O4 O 0.2861(3) 0.54558(19) -0.1245(3) 0.0250(10) Uani 1 1 d . . . . .
C12 C 0.6353(4) 0.5536(2) -0.0760(5) 0.0215(13) Uani 1 1 d . . . . .
H12 H 0.6023 0.5371 -0.1314 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4501(4) 0.6423(2) 0.4070(5) 0.0194(13) Uani 1 1 d . . . . .
H13 H 0.4531 0.6025 0.4029 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5410(4) 0.8197(2) 0.2446(5) 0.0196(13) Uani 1 1 d . . . . .
H14 H 0.5167 0.8423 0.2982 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1735(4) 0.6394(3) 0.1489(5) 0.0251(14) Uani 1 1 d . . . . .
C16 C 0.8175(4) 0.6359(3) 0.3894(6) 0.0283(15) Uani 1 1 d . . . . .
H16A H 0.8566 0.6411 0.3293 0.042 Uiso 1 1 calc R U . . .
H16B H 0.8423 0.6069 0.4352 0.042 Uiso 1 1 calc R U . . .
H16C H 0.8131 0.6714 0.4279 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1938(4) 0.5478(3) -0.1194(5) 0.0233(14) Uani 1 1 d . . . . .
C18 C 0.1459(4) 0.5778(3) -0.0399(5) 0.0250(14) Uani 1 1 d . . . . .
C19 C 0.3417(4) 0.5724(2) -0.0502(5) 0.0183(12) Uani 1 1 d . . . . .
C20 C 0.6953(4) 0.5623(2) 0.3735(5) 0.0215(13) Uani 1 1 d . . . . .
H20 H 0.7319 0.5409 0.4192 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4915(4) 0.5882(2) 0.0152(5) 0.0154(12) Uani 1 1 d . . . . .
C22 C 0.2420(4) 0.6634(3) 0.2132(5) 0.0226(14) Uani 1 1 d . . . . .
C23 C 0.4012(4) 0.7257(3) 0.4990(5) 0.0209(13) Uani 1 1 d . . . . .
H23 H 0.3719 0.7432 0.5557 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9192(4) 0.7118(3) -0.0599(7) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.9809 0.7090 -0.0746 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7255(4) 0.6182(2) 0.3520(5) 0.0176(12) Uani 1 1 d . . . . .
C26 C 0.5867(4) 0.8442(2) 0.1618(5) 0.0196(13) Uani 1 1 d . . . . .
C27 C 0.0069(4) 0.5441(4) -0.1282(6) 0.0415(19) Uani 1 1 d . . . . .
H27 H -0.0563 0.5437 -0.1315 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8906(5) 0.7242(3) 0.0417(6) 0.0373(17) Uani 1 1 d . . . . .
H28 H 0.9335 0.7294 0.0955 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4347(4) 0.5649(2) -0.0626(5) 0.0184(12) Uani 1 1 d . . . . .
H29 H 0.4581 0.5451 -0.1205 0.022 Uiso 1 1 calc R U . . .
C30 C 0.4410(4) 0.7580(2) 0.4200(5) 0.0187(12) Uani 1 1 d . . . . .
H30 H 0.4381 0.7978 0.4231 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6196(4) 0.8105(3) 0.0795(5) 0.0205(13) Uani 1 1 d . . . . .
H31 H 0.6471 0.8275 0.0210 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4059(4) 0.6665(2) 0.4915(5) 0.0186(13) Uani 1 1 d . . . . .
H32 H 0.3795 0.6435 0.5432 0.022 Uiso 1 1 calc R U . . .
C33 C 0.2240(4) 0.6931(3) 0.3058(6) 0.0315(16) Uani 1 1 d . . . . .
H33 H 0.2715 0.7098 0.3440 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7994(4) 0.7289(3) 0.0645(5) 0.0258(14) Uani 1 1 d . . . . .
H34 H 0.7803 0.7376 0.1330 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5900(4) 0.5810(2) 0.0057(4) 0.0152(12) Uani 1 1 d . . . . .
C36 C 0.6112(4) 0.7518(2) 0.0852(5) 0.0169(12) Uani 1 1 d . . . . .
C37 C 0.7369(4) 0.7203(2) -0.0170(5) 0.0211(13) Uani 1 1 d . . . . .
C38 C 0.3670(4) 0.6263(2) 0.1094(5) 0.0169(12) Uani 1 1 d . . . . .
C40 C 0.6178(4) 0.5346(2) 0.3353(5) 0.0187(13) Uani 1 1 d . . . . .
C41 C 0.7558(4) 0.9069(3) 0.1553(5) 0.0263(14) Uani 1 1 d . . . . .
H41 H 0.7610 0.8672 0.1565 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6715(4) 0.9324(2) 0.1557(5) 0.0220(13) Uani 1 1 d . . . . .
C43 C 0.3048(4) 0.6034(2) 0.0346(5) 0.0177(12) Uani 1 1 d . . . . .
C44 C 0.0838(5) 0.6468(3) 0.1891(6) 0.0402(19) Uani 1 1 d . . . . .
H44 H 0.0353 0.6317 0.1504 0.048 Uiso 1 1 calc R U . . .
B1 B 0.2022(5) 0.6084(3) 0.0477(6) 0.0217(15) Uani 1 1 d . . . . .
C47 C 0.7640(4) 0.7085(2) -0.1195(5) 0.0230(14) Uani 1 1 d . . . . .
H47 H 0.7215 0.7039 -0.1738 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7764(4) 0.5746(2) 0.0074(5) 0.0227(13) Uani 1 1 d . . . . .
H48 H 0.8396 0.5732 0.0095 0.027 Uiso 1 1 calc R U . . .
C49 C 0.7291(4) 0.6010(2) 0.0875(5) 0.0175(12) Uani 1 1 d . . . . .
H49 H 0.7615 0.6168 0.1440 0.021 Uiso 1 1 calc R U . . .
C50 C 0.1507(4) 0.5151(3) -0.1967(6) 0.0320(16) Uani 1 1 d . . . . .
H50 H 0.1848 0.4942 -0.2452 0.038 Uiso 1 1 calc R U . . .
C52 C 0.0515(4) 0.5748(3) -0.0504(6) 0.0371(17) Uani 1 1 d . . . . .
H52 H 0.0165 0.5949 -0.0016 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5313(3) 0.7600(2) 0.2474(5) 0.0159(12) Uani 1 1 d . . . . .
C57 C 0.4853(4) 0.7315(2) 0.3361(4) 0.0145(12) Uani 1 1 d . . . . .
C59 C 0.6021(4) 0.4735(2) 0.3704(5) 0.0263(14) Uani 1 1 d . . . . .
H59A H 0.5434 0.4704 0.4029 0.039 Uiso 1 1 calc R U . . .
H59B H 0.6482 0.4627 0.4210 0.039 Uiso 1 1 calc R U . . .
H59C H 0.6048 0.4485 0.3099 0.039 Uiso 1 1 calc R U . . .
C60 C 0.0577(4) 0.5136(3) -0.2016(6) 0.0391(18) Uani 1 1 d . . . . .
H60 H 0.0287 0.4922 -0.2541 0.047 Uiso 1 1 calc R U . . .
C64 C 0.8559(4) 0.7037(3) -0.1395(6) 0.0323(16) Uani 1 1 d . . . . .
H64 H 0.8752 0.6949 -0.2079 0.039 Uiso 1 1 calc R U . . .
C65 C 0.1364(5) 0.6983(3) 0.3418(6) 0.0389(18) Uani 1 1 d . . . . .
H65 H 0.1247 0.7171 0.4055 0.047 Uiso 1 1 calc R U . . .
C66 C 0.0658(5) 0.6752(4) 0.2822(7) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.0062 0.6790 0.3054 0.064 Uiso 1 1 calc R U . . .
C69 C 0.6642(4) 0.9920(3) 0.1566(5) 0.0257(14) Uani 1 1 d . . . . .
H69 H 0.6072 1.0092 0.1584 0.031 Uiso 1 1 calc R U . . .
C70 C 0.8336(5) 0.9411(3) 0.1532(6) 0.0351(17) Uani 1 1 d . . . . .
H70 H 0.8908 0.9242 0.1528 0.042 Uiso 1 1 calc R U . . .
C71 C 0.7418(5) 1.0256(3) 0.1548(6) 0.0338(16) Uani 1 1 d . . . . .
H71 H 0.7366 1.0653 0.1558 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8257(5) 1.0009(3) 0.1517(6) 0.0384(18) Uani 1 1 d . . . . .
H72 H 0.8775 1.0236 0.1485 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2503(3) 0.83354(14) 0.2210(3) 0.1107(13) Uani 1 1 d . . . . .
C1 C 0.1500(13) 0.8518(9) 0.1644(14) 0.195(11) Uani 1 1 d . . . . .
H1 H 0.1247 0.8747 0.2224 0.234 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0604(5) 0.8103(3) 0.1387(5) 0.245(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1593(2) 0.90724(15) 0.0643(3) 0.1040(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C40 1.279(7) . ?
O6 Ir1 2.138(4) . ?
Ir1 C8 2.021(6) . ?
Ir1 C10 2.020(5) . ?
Ir1 N2 2.044(4) . ?
Ir1 N1 2.050(5) . ?
Ir1 O5 2.121(4) . ?
O2 C37 1.393(7) . ?
O2 C36 1.392(7) . ?
O3 C38 1.374(7) . ?
O3 C22 1.389(7) . ?
O5 C25 1.280(7) . ?
N1 C49 1.342(7) . ?
N1 C35 1.364(7) . ?
N2 C13 1.331(7) . ?
N2 C57 1.367(7) . ?
O1 C42 1.382(7) . ?
O1 C26 1.392(7) . ?
C8 C21 1.403(8) . ?
C8 C38 1.411(8) . ?
C9 C48 1.371(9) . ?
C9 C12 1.386(8) . ?
C10 C36 1.404(8) . ?
C10 C55 1.404(8) . ?
O4 C17 1.361(7) . ?
O4 C19 1.387(7) . ?
C12 C35 1.383(8) . ?
C13 C32 1.371(8) . ?
C14 C26 1.368(9) . ?
C14 C55 1.399(8) . ?
C15 C22 1.404(9) . ?
C15 C44 1.425(9) . ?
C15 B1 1.526(10) . ?
C16 C25 1.490(8) . ?
C17 C50 1.385(9) . ?
C17 C18 1.412(9) . ?
C18 C52 1.396(9) . ?
C18 B1 1.548(10) . ?
C19 C29 1.389(8) . ?
C19 C43 1.401(8) . ?
C20 C40 1.393(8) . ?
C20 C25 1.405(8) . ?
C21 C29 1.393(8) . ?
C21 C35 1.465(7) . ?
C22 C33 1.383(9) . ?
C23 C30 1.380(8) . ?
C23 C32 1.386(8) . ?
C24 C64 1.376(11) . ?
C24 C28 1.377(11) . ?
C26 C31 1.388(9) . ?
C27 C52 1.376(10) . ?
C27 C60 1.387(10) . ?
C28 C34 1.378(9) . ?
C30 C57 1.389(8) . ?
C31 C36 1.377(8) . ?
C33 C65 1.374(9) . ?
C34 C37 1.387(9) . ?
C37 C47 1.380(9) . ?
C38 C43 1.413(8) . ?
C40 C59 1.511(8) . ?
C41 C42 1.376(9) . ?
C41 C70 1.395(9) . ?
C42 C69 1.394(8) . ?
C43 B1 1.523(9) . ?
C44 C66 1.373(11) . ?
C47 C64 1.380(9) . ?
C48 C49 1.372(8) . ?
C50 C60 1.369(9) . ?
C55 C57 1.467(8) . ?
C65 C66 1.386(10) . ?
C69 C71 1.384(9) . ?
C70 C72 1.399(10) . ?
C71 C72 1.364(10) . ?
Cl2 C1 1.69(2) . ?
C1 Cl1 1.665(13) . ?
C1 Cl3 1.810(15) . ?

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
C40 O6 Ir1 123.4(3) . . ?
C8 Ir1 C10 96.3(2) . . ?
C8 Ir1 N2 100.7(2) . . ?
C10 Ir1 N2 80.3(2) . . ?
C8 Ir1 N1 80.1(2) . . ?
C10 Ir1 N1 100.8(2) . . ?
N2 Ir1 N1 178.56(18) . . ?
C8 Ir1 O5 171.39(19) . . ?
C10 Ir1 O5 85.58(19) . . ?
N2 Ir1 O5 87.92(16) . . ?
N1 Ir1 O5 91.31(17) . . ?
C8 Ir1 O6 89.32(18) . . ?
C10 Ir1 O6 171.89(19) . . ?
N2 Ir1 O6 92.92(16) . . ?
N1 Ir1 O6 85.85(16) . . ?
O5 Ir1 O6 89.74(14) . . ?
C37 O2 C36 116.9(4) . . ?
C38 O3 C22 122.3(5) . . ?
C25 O5 Ir1 124.5(4) . . ?
C49 N1 C35 119.0(5) . . ?
C49 N1 Ir1 124.9(4) . . ?
C35 N1 Ir1 116.0(3) . . ?
C13 N2 C57 119.0(5) . . ?
C13 N2 Ir1 124.9(4) . . ?
C57 N2 Ir1 116.0(4) . . ?
C42 O1 C26 120.5(4) . . ?
C21 C8 C38 114.0(5) . . ?
C21 C8 Ir1 114.2(4) . . ?
C38 C8 Ir1 131.7(4) . . ?
C48 C9 C12 118.7(6) . . ?
C36 C10 C55 115.0(5) . . ?
C36 C10 Ir1 130.6(4) . . ?
C55 C10 Ir1 113.8(4) . . ?
C17 O4 C19 122.5(5) . . ?
C9 C12 C35 120.5(6) . . ?
N2 C13 C32 123.1(5) . . ?
C26 C14 C55 119.0(6) . . ?
C22 C15 C44 114.2(6) . . ?
C22 C15 B1 117.8(5) . . ?
C44 C15 B1 127.9(6) . . ?
O4 C17 C50 113.6(6) . . ?
O4 C17 C18 123.6(5) . . ?
C50 C17 C18 122.7(6) . . ?
C52 C18 C17 114.2(6) . . ?
C52 C18 B1 128.1(6) . . ?
C17 C18 B1 117.7(5) . . ?
O4 C19 C29 116.4(5) . . ?
O4 C19 C43 121.0(5) . . ?
C29 C19 C43 122.5(5) . . ?
C40 C20 C25 128.5(6) . . ?
C29 C21 C8 125.1(5) . . ?
C29 C21 C35 119.1(5) . . ?
C8 C21 C35 115.7(5) . . ?
C33 C22 O3 113.0(5) . . ?
C33 C22 C15 122.9(5) . . ?
O3 C22 C15 124.0(5) . . ?
C30 C23 C32 118.3(6) . . ?
C64 C24 C28 119.7(6) . . ?
O5 C25 C20 125.7(5) . . ?
O5 C25 C16 115.2(5) . . ?
C20 C25 C16 119.0(6) . . ?
C14 C26 O1 117.7(5) . . ?
C14 C26 C31 120.4(5) . . ?
O1 C26 C31 121.5(5) . . ?
C52 C27 C60 118.9(6) . . ?
C24 C28 C34 120.8(7) . . ?
C19 C29 C21 117.3(5) . . ?
C23 C30 C57 120.4(5) . . ?
C36 C31 C26 119.5(5) . . ?
C13 C32 C23 119.1(5) . . ?
C65 C33 C22 120.4(6) . . ?
C28 C34 C37 118.5(6) . . ?
N1 C35 C12 120.0(5) . . ?
N1 C35 C21 113.6(5) . . ?
C12 C35 C21 126.5(5) . . ?
C31 C36 O2 117.7(5) . . ?
C31 C36 C10 123.0(5) . . ?
O2 C36 C10 119.2(5) . . ?
C47 C37 C34 121.6(6) . . ?
C47 C37 O2 115.6(6) . . ?
C34 C37 O2 122.6(6) . . ?
O3 C38 C43 119.0(5) . . ?
O3 C38 C8 116.7(5) . . ?
C43 C38 C8 124.3(5) . . ?
O6 C40 C20 127.3(5) . . ?
O6 C40 C59 115.2(5) . . ?
C20 C40 C59 117.6(5) . . ?
C42 C41 C70 119.5(6) . . ?
C41 C42 O1 125.4(5) . . ?
C41 C42 C69 120.0(6) . . ?
O1 C42 C69 114.5(5) . . ?
C19 C43 C38 116.6(5) . . ?
C19 C43 B1 120.7(5) . . ?
C38 C43 B1 122.6(6) . . ?
C66 C44 C15 123.0(7) . . ?
C43 B1 C15 113.9(6) . . ?
C43 B1 C18 114.5(6) . . ?
C15 B1 C18 131.5(6) . . ?
C37 C47 C64 118.4(6) . . ?
C49 C48 C9 119.2(5) . . ?
N1 C49 C48 122.8(6) . . ?
C60 C50 C17 119.9(6) . . ?
C27 C52 C18 124.2(7) . . ?
C14 C55 C10 122.9(5) . . ?
C14 C55 C57 121.1(5) . . ?
C10 C55 C57 115.9(5) . . ?
N2 C57 C30 120.1(5) . . ?
N2 C57 C55 113.3(5) . . ?
C30 C57 C55 126.6(5) . . ?
C50 C60 C27 119.9(7) . . ?
C24 C64 C47 121.0(7) . . ?
C33 C65 C66 119.3(7) . . ?
C44 C66 C65 120.1(7) . . ?
C71 C69 C42 120.0(6) . . ?
C41 C70 C72 120.2(7) . . ?
C72 C71 C69 120.5(6) . . ?
C71 C72 C70 119.8(6) . . ?
Cl1 C1 Cl2 128.6(13) . . ?
Cl1 C1 Cl3 110.1(10) . . ?
Cl2 C1 Cl3 113.8(7) . . ?

_refine_diff_density_max         2.492
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_Ir-BB
_database_code_depnum_ccdc_archive 'CCDC 1860052'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H35 B2 Cl2 Ir N2 O6'
_chemical_formula_weight         1068.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9285(11)
_cell_length_b                   13.0934(11)
_cell_length_c                   15.0271(12)
_cell_angle_alpha                107.392(2)
_cell_angle_beta                 96.416(2)
_cell_angle_gamma                111.677(2)
_cell_volume                     2183.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.77

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1060.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    3.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7623
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7623
_reflns_number_gt                6708
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7623
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_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
Ir01 Ir 0.55566(2) 0.24744(2) 0.78126(2) 0.02550(9) Uani 1 1 d . . . . .
Cl2 Cl 0.9059(2) 0.7519(2) 0.96811(16) 0.0800(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9603(2) 0.6348(2) 0.79654(16) 0.0801(6) Uani 1 1 d . . . . .
O11 O 0.5765(3) 0.4537(3) 0.6858(2) 0.0287(8) Uani 1 1 d . . . . .
O2 O 0.7022(3) 0.3716(3) 0.8990(3) 0.0340(9) Uani 1 1 d . . . . .
O1 O 0.6116(3) 0.1105(3) 0.7771(3) 0.0335(9) Uani 1 1 d . . . . .
O12 O 0.2689(3) 0.0826(3) 0.7321(2) 0.0255(8) Uani 1 1 d . . . . .
O13 O 0.1988(3) -0.0617(3) 0.3850(2) 0.0324(9) Uani 1 1 d . . . . .
N00A N 0.6450(4) 0.2666(4) 0.6790(3) 0.0229(9) Uani 1 1 d . . . . .
O10B O 0.3396(3) 0.6066(3) 0.8579(3) 0.0364(9) Uani 1 1 d . . . . .
N00C N 0.4715(4) 0.2247(4) 0.8850(3) 0.0227(9) Uani 1 1 d . . . . .
C4D C 0.4258(4) 0.1413(4) 0.6614(3) 0.0200(10) Uani 1 1 d . . . . .
C6E C 0.4975(4) 0.3731(4) 0.7971(3) 0.0238(11) Uani 1 1 d . . . . .
C00F C 0.4332(4) 0.3819(4) 0.8673(3) 0.0254(11) Uani 1 1 d . . . . .
C00G C 0.5840(5) 0.1969(4) 0.5860(4) 0.0251(11) Uani 1 1 d . . . . .
C00H C 0.4602(4) 0.1310(4) 0.5737(4) 0.0238(11) Uani 1 1 d . . . . .
C00I C 0.2262(5) 0.0079(4) 0.5582(3) 0.0246(11) Uani 1 1 d . . . . .
C00J C 0.4245(4) 0.3000(4) 0.9193(3) 0.0257(11) Uani 1 1 d . . . . .
C00K C 0.1569(4) 0.0193(4) 0.7308(4) 0.0240(11) Uani 1 1 d . . . . .
C00L C 0.3069(4) 0.0767(4) 0.6491(3) 0.0224(10) Uani 1 1 d . . . . .
C00M C 0.4580(4) 0.5338(4) 0.7670(3) 0.0244(11) Uani 1 1 d . . . . .
C00N C 0.7581(5) 0.3289(5) 0.6970(4) 0.0307(12) Uani 1 1 d . . . . .
H00N H 0.7991 0.3750 0.7606 0.037 Uiso 1 1 calc R U . . .
C00O C 0.3853(5) 0.0635(4) 0.4821(4) 0.0265(11) Uani 1 1 d . . . . .
H00O H 0.4124 0.0583 0.4268 0.032 Uiso 1 1 calc R U . . .
C00P C 0.6012(4) 0.5325(5) 0.6392(4) 0.0275(11) Uani 1 1 d . . . . .
C00Q C 0.3832(5) 0.4605(4) 0.8893(4) 0.0277(11) Uani 1 1 d . . . . .
H00Q H 0.3440 0.4643 0.9376 0.033 Uiso 1 1 calc R U . . .
C00R C 0.2700(4) 0.0050(4) 0.4764(3) 0.0241(11) Uani 1 1 d . . . . .
C00S C 0.0685(5) -0.0553(5) 0.6466(4) 0.0270(11) Uani 1 1 d . . . . .
C00T C 0.3747(5) 0.2984(5) 0.9968(4) 0.0302(12) Uani 1 1 d . . . . .
H00T H 0.3441 0.3521 1.0206 0.036 Uiso 1 1 calc R U . . .
C00U C 0.0256(5) -0.1356(4) 0.4438(3) 0.0255(11) Uani 1 1 d . . . . .
C00V C 0.7754(5) 0.3459(6) 0.9393(4) 0.0375(14) Uani 1 1 d . . . . .
C00W C 0.6398(5) 0.1926(5) 0.5118(4) 0.0291(12) Uani 1 1 d . . . . .
H00W H 0.5984 0.1451 0.4485 0.035 Uiso 1 1 calc R U . . .
C00X C 0.5094(4) 0.4538(4) 0.7506(3) 0.0249(11) Uani 1 1 d . . . . .
C00Y C 0.6712(5) 0.5178(5) 0.5763(4) 0.0330(13) Uani 1 1 d . . . . .
H00Y H 0.6991 0.4607 0.5712 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.3936(4) 0.5336(5) 0.8366(4) 0.0283(12) Uani 1 1 d . . . . .
C010 C 0.4666(5) 0.1437(5) 0.9260(4) 0.0333(13) Uani 1 1 d . . . . .
H010 H 0.4978 0.0907 0.9017 0.040 Uiso 1 1 calc R U . . .
C011 C 0.0820(5) -0.1286(4) 0.3688(4) 0.0279(11) Uani 1 1 d . . . . .
C012 C 0.7588(5) 0.2603(5) 0.5332(4) 0.0343(13) Uani 1 1 d . . . . .
H012 H 0.7971 0.2586 0.4843 0.041 Uiso 1 1 calc R U . . .
C013 C 0.3477(5) 0.6868(5) 0.8135(4) 0.0320(12) Uani 1 1 d . . . . .
C014 C 0.5588(5) 0.6184(5) 0.6506(4) 0.0286(12) Uani 1 1 d . . . . .
C015 C 0.4174(5) 0.1371(5) 1.0021(4) 0.0366(13) Uani 1 1 d . . . . .
H015 H 0.4154 0.0808 1.0285 0.044 Uiso 1 1 calc R U . . .
C016 C 0.8177(5) 0.3288(5) 0.6267(4) 0.0362(13) Uani 1 1 d . . . . .
H016 H 0.8966 0.3745 0.6426 0.043 Uiso 1 1 calc R U . . .
C017 C 0.1374(5) 0.0350(5) 0.8224(3) 0.0299(12) Uani 1 1 d . . . . .
H017 H 0.1973 0.0856 0.8768 0.036 Uiso 1 1 calc R U . . .
C018 C -0.0428(5) -0.1138(5) 0.6602(4) 0.0330(12) Uani 1 1 d . . . . .
H018 H -0.1044 -0.1624 0.6065 0.040 Uiso 1 1 calc R U . . .
C019 C 0.7009(5) 0.1287(6) 0.8362(4) 0.0371(14) Uani 1 1 d . . . . .
C01A C 0.3712(5) 0.2150(5) 1.0384(4) 0.0335(13) Uani 1 1 d . . . . .
H01A H 0.3380 0.2125 1.0899 0.040 Uiso 1 1 calc R U . . .
C01B C 0.5907(5) 0.6894(5) 0.5935(4) 0.0357(13) Uani 1 1 d . . . . .
H01B H 0.5654 0.7484 0.5991 0.043 Uiso 1 1 calc R U . . .
C01C C 0.0254(5) -0.1893(5) 0.2731(4) 0.0339(13) Uani 1 1 d . . . . .
H01C H 0.0654 -0.1836 0.2257 0.041 Uiso 1 1 calc R U . . .
C01D C 0.4154(5) 0.7035(5) 0.7477(4) 0.0334(13) Uani 1 1 d . . . . .
C01E C 0.6583(5) 0.6729(5) 0.5299(4) 0.0380(14) Uani 1 1 d . . . . .
H01E H 0.6764 0.7191 0.4925 0.046 Uiso 1 1 calc R U . . .
C01F C 0.7769(6) 0.2341(7) 0.9123(5) 0.0515(18) Uani 1 1 d . . . . .
H01F H 0.8358 0.2290 0.9497 0.062 Uiso 1 1 calc R U . . .
C01G C 0.0284(5) -0.0252(5) 0.8318(4) 0.0352(13) Uani 1 1 d . . . . .
H01G H 0.0154 -0.0153 0.8928 0.042 Uiso 1 1 calc R U . . .
C01H C -0.1523(5) -0.2670(5) 0.3187(4) 0.0385(14) Uani 1 1 d . . . . .
H01H H -0.2314 -0.3123 0.3017 0.046 Uiso 1 1 calc R U . . .
C01I C -0.0925(5) -0.2064(5) 0.4140(4) 0.0344(13) Uani 1 1 d . . . . .
H01I H -0.1330 -0.2131 0.4609 0.041 Uiso 1 1 calc R U . . .
C01J C 0.2855(5) 0.7530(5) 0.8435(4) 0.0401(14) Uani 1 1 d . . . . .
H01J H 0.2437 0.7401 0.8887 0.048 Uiso 1 1 calc R U . . .
C01K C 0.6987(5) 0.5868(5) 0.5225(4) 0.0381(14) Uani 1 1 d . . . . .
H01K H 0.7449 0.5762 0.4806 0.046 Uiso 1 1 calc R U . . .
B2L B 0.1004(5) -0.0629(5) 0.5491(4) 0.0260(13) Uani 1 1 d . . . . .
C01M C -0.0611(5) -0.0998(5) 0.7513(4) 0.0394(14) Uani 1 1 d . . . . .
H01M H -0.1338 -0.1409 0.7582 0.047 Uiso 1 1 calc R U . . .
C01N C 0.4163(6) 0.7942(6) 0.7159(4) 0.0474(17) Uani 1 1 d . . . . .
H01N H 0.4615 0.8117 0.6738 0.057 Uiso 1 1 calc R U . . .
C01O C 0.3552(7) 0.8581(6) 0.7429(5) 0.056(2) Uani 1 1 d . . . . .
H01O H 0.3590 0.9168 0.7190 0.068 Uiso 1 1 calc R U . . .
C01P C 0.8638(5) 0.4463(6) 1.0238(4) 0.0480(16) Uani 1 1 d . . . . .
H01D H 0.8946 0.5148 1.0070 0.072 Uiso 1 1 calc R U . . .
H01L H 0.9245 0.4256 1.0425 0.072 Uiso 1 1 calc R U . . .
H01P H 0.8292 0.4632 1.0765 0.072 Uiso 1 1 calc R U . . .
C01Q C 0.2865(6) 0.8354(6) 0.8067(5) 0.0494(17) Uani 1 1 d . . . . .
H01Q H 0.2421 0.8766 0.8235 0.059 Uiso 1 1 calc R U . . .
C01R C -0.0906(5) -0.2585(5) 0.2481(4) 0.0397(14) Uani 1 1 d . . . . .
H01R H -0.1290 -0.3004 0.1834 0.048 Uiso 1 1 calc R U . . .
C01S C 0.7230(6) 0.0201(6) 0.8195(5) 0.0504(17) Uani 1 1 d . . . . .
H01S H 0.6538 -0.0453 0.8147 0.076 Uiso 1 1 calc R U . . .
H01T H 0.7823 0.0345 0.8723 0.076 Uiso 1 1 calc R U . . .
H01U H 0.7469 0.0018 0.7607 0.076 Uiso 1 1 calc R U . . .
B1T B 0.4779(6) 0.6234(6) 0.7187(4) 0.0312(14) Uani 1 1 d . . . . .
C01U C 0.8487(7) 0.6491(7) 0.8504(5) 0.067(2) Uani 1 1 d . . . . .
H01V H 0.8037 0.6743 0.8131 0.080 Uiso 1 1 calc R U . . .
H01W H 0.7980 0.5731 0.8507 0.080 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C6E 2.011(5) . ?
Ir01 C4D 2.024(5) . ?
Ir01 N00C 2.029(4) . ?
Ir01 N00A 2.042(4) . ?
Ir01 O2 2.149(4) . ?
Ir01 O1 2.155(4) . ?
Cl2 C01U 1.742(7) . ?
Cl1 C01U 1.773(8) . ?
O11 C00X 1.375(6) . ?
O11 C00P 1.376(6) . ?
O2 C00V 1.266(7) . ?
O1 C019 1.273(7) . ?
O12 C00K 1.371(6) . ?
O12 C00L 1.382(5) . ?
O13 C00R 1.380(6) . ?
O13 C011 1.386(6) . ?
N00A C00N 1.333(7) . ?
N00A C00G 1.367(6) . ?
O10B C00Z 1.365(6) . ?
O10B C013 1.384(6) . ?
N00C C00J 1.348(7) . ?
N00C C010 1.364(6) . ?
C4D C00L 1.413(7) . ?
C4D C00H 1.420(7) . ?
C6E C00X 1.405(7) . ?
C6E C00F 1.419(7) . ?
C00F C00Q 1.386(7) . ?
C00F C00J 1.484(7) . ?
C00G C00W 1.392(7) . ?
C00G C00H 1.470(7) . ?
C00H C00O 1.399(7) . ?
C00I C00R 1.406(7) . ?
C00I C00L 1.421(7) . ?
C00I B2L 1.511(8) . ?
C00J C00T 1.394(7) . ?
C00K C017 1.395(7) . ?
C00K C00S 1.405(7) . ?
C00M C00Z 1.409(7) . ?
C00M C00X 1.413(7) . ?
C00M B1T 1.515(8) . ?
C00N C016 1.374(7) . ?
C00N H00N 0.9300 . ?
C00O C00R 1.380(7) . ?
C00O H00O 0.9300 . ?
C00P C014 1.399(7) . ?
C00P C00Y 1.400(7) . ?
C00Q C00Z 1.393(7) . ?
C00Q H00Q 0.9300 . ?
C00S C018 1.429(7) . ?
C00S B2L 1.551(7) . ?
C00T C01A 1.401(7) . ?
C00T H00T 0.9300 . ?
C00U C01I 1.394(8) . ?
C00U C011 1.417(7) . ?
C00U B2L 1.555(7) . ?
C00V C01F 1.405(9) . ?
C00V C01P 1.489(8) . ?
C00W C012 1.403(8) . ?
C00W H00W 0.9300 . ?
C00Y C01K 1.364(7) . ?
C00Y H00Y 0.9300 . ?
C010 C015 1.379(7) . ?
C010 H010 0.9300 . ?
C011 C01C 1.373(7) . ?
C012 C016 1.365(8) . ?
C012 H012 0.9300 . ?
C013 C01J 1.401(8) . ?
C013 C01D 1.405(8) . ?
C014 C01B 1.430(7) . ?
C014 B1T 1.549(8) . ?
C015 C01A 1.372(8) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 C01G 1.385(8) . ?
C017 H017 0.9300 . ?
C018 C01M 1.385(8) . ?
C018 H018 0.9300 . ?
C019 C01F 1.407(9) . ?
C019 C01S 1.507(8) . ?
C01A H01A 0.9300 . ?
C01B C01E 1.389(8) . ?
C01B H01B 0.9300 . ?
C01C C01R 1.371(8) . ?
C01C H01C 0.9300 . ?
C01D C01N 1.402(8) . ?
C01D B1T 1.540(8) . ?
C01E C01K 1.388(8) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C01M 1.379(8) . ?
C01G H01G 0.9300 . ?
C01H C01I 1.378(7) . ?
C01H C01R 1.403(8) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J C01Q 1.347(8) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01O 1.357(8) . ?
C01N H01N 0.9300 . ?
C01O C01Q 1.402(9) . ?
C01O H01O 0.9300 . ?
C01P H01D 0.9600 . ?
C01P H01L 0.9600 . ?
C01P H01P 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9600 . ?
C01S H01T 0.9600 . ?
C01S H01U 0.9600 . ?
C01U H01V 0.9700 . ?
C01U H01W 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6E Ir01 C4D 89.17(19) . . ?
C6E Ir01 N00C 80.24(18) . . ?
C4D Ir01 N00C 100.53(18) . . ?
C6E Ir01 N00A 102.31(18) . . ?
C4D Ir01 N00A 80.65(18) . . ?
N00C Ir01 N00A 177.25(14) . . ?
C6E Ir01 O2 88.89(17) . . ?
C4D Ir01 O2 173.48(15) . . ?
N00C Ir01 O2 85.28(15) . . ?
N00A Ir01 O2 93.68(16) . . ?
C6E Ir01 O1 174.06(16) . . ?
C4D Ir01 O1 92.72(16) . . ?
N00C Ir01 O1 93.87(15) . . ?
N00A Ir01 O1 83.57(14) . . ?
O2 Ir01 O1 89.83(15) . . ?
C00X O11 C00P 123.0(4) . . ?
C00V O2 Ir01 124.8(4) . . ?
C019 O1 Ir01 122.4(4) . . ?
C00K O12 C00L 122.7(4) . . ?
C00R O13 C011 122.5(4) . . ?
C00N N00A C00G 118.8(4) . . ?
C00N N00A Ir01 125.1(3) . . ?
C00G N00A Ir01 115.5(3) . . ?
C00Z O10B C013 121.5(4) . . ?
C00J N00C C010 118.5(4) . . ?
C00J N00C Ir01 117.3(3) . . ?
C010 N00C Ir01 124.0(4) . . ?
C00L C4D C00H 114.1(4) . . ?
C00L C4D Ir01 131.6(4) . . ?
C00H C4D Ir01 114.3(4) . . ?
C00X C6E C00F 114.2(5) . . ?
C00X C6E Ir01 131.2(4) . . ?
C00F C6E Ir01 114.6(4) . . ?
C00Q C00F C6E 124.7(5) . . ?
C00Q C00F C00J 121.0(5) . . ?
C6E C00F C00J 114.3(5) . . ?
N00A C00G C00W 120.1(5) . . ?
N00A C00G C00H 114.7(4) . . ?
C00W C00G C00H 125.2(5) . . ?
C00O C00H C4D 124.4(5) . . ?
C00O C00H C00G 121.2(4) . . ?
C4D C00H C00G 114.4(4) . . ?
C00R C00I C00L 116.5(5) . . ?
C00R C00I B2L 121.3(5) . . ?
C00L C00I B2L 122.1(4) . . ?
N00C C00J C00T 121.4(5) . . ?
N00C C00J C00F 113.3(4) . . ?
C00T C00J C00F 125.4(5) . . ?
O12 C00K C017 113.6(4) . . ?
O12 C00K C00S 124.5(4) . . ?
C017 C00K C00S 122.0(5) . . ?
O12 C00L C4D 116.6(4) . . ?
O12 C00L C00I 119.1(4) . . ?
C4D C00L C00I 124.2(4) . . ?
C00Z C00M C00X 116.9(4) . . ?
C00Z C00M B1T 120.4(5) . . ?
C00X C00M B1T 122.5(5) . . ?
N00A C00N C016 123.7(5) . . ?
N00A C00N H00N 118.2 . . ?
C016 C00N H00N 118.2 . . ?
C00R C00O C00H 117.8(4) . . ?
C00R C00O H00O 121.1 . . ?
C00H C00O H00O 121.1 . . ?
O11 C00P C014 123.9(5) . . ?
O11 C00P C00Y 114.1(4) . . ?
C014 C00P C00Y 122.0(5) . . ?
C00F C00Q C00Z 117.8(5) . . ?
C00F C00Q H00Q 121.1 . . ?
C00Z C00Q H00Q 121.1 . . ?
O13 C00R C00O 116.3(4) . . ?
O13 C00R C00I 120.8(5) . . ?
C00O C00R C00I 122.9(5) . . ?
C00K C00S C018 116.2(5) . . ?
C00K C00S B2L 117.1(5) . . ?
C018 C00S B2L 126.7(5) . . ?
C00J C00T C01A 119.2(5) . . ?
C00J C00T H00T 120.4 . . ?
C01A C00T H00T 120.4 . . ?
C01I C00U C011 115.4(5) . . ?
C01I C00U B2L 127.3(5) . . ?
C011 C00U B2L 117.3(5) . . ?
O2 C00V C01F 126.0(6) . . ?
O2 C00V C01P 114.1(6) . . ?
C01F C00V C01P 120.0(6) . . ?
C00G C00W C012 119.6(5) . . ?
C00G C00W H00W 120.2 . . ?
C012 C00W H00W 120.2 . . ?
O11 C00X C6E 116.6(4) . . ?
O11 C00X C00M 119.1(4) . . ?
C6E C00X C00M 124.3(5) . . ?
C01K C00Y C00P 120.3(5) . . ?
C01K C00Y H00Y 119.9 . . ?
C00P C00Y H00Y 119.9 . . ?
O10B C00Z C00Q 116.0(5) . . ?
O10B C00Z C00M 122.0(5) . . ?
C00Q C00Z C00M 122.0(5) . . ?
N00C C010 C015 122.7(5) . . ?
N00C C010 H010 118.7 . . ?
C015 C010 H010 118.7 . . ?
C01C C011 O13 114.0(4) . . ?
C01C C011 C00U 122.7(5) . . ?
O13 C011 C00U 123.3(4) . . ?
C016 C012 C00W 119.1(5) . . ?
C016 C012 H012 120.4 . . ?
C00W C012 H012 120.4 . . ?
O10B C013 C01J 113.4(5) . . ?
O10B C013 C01D 123.2(5) . . ?
C01J C013 C01D 123.3(5) . . ?
C00P C014 C01B 115.8(5) . . ?
C00P C014 B1T 117.7(5) . . ?
C01B C014 B1T 126.4(5) . . ?
C01A C015 C010 119.0(5) . . ?
C01A C015 H015 120.5 . . ?
C010 C015 H015 120.5 . . ?
C012 C016 C00N 118.7(6) . . ?
C012 C016 H016 120.6 . . ?
C00N C016 H016 120.6 . . ?
C01G C017 C00K 119.8(5) . . ?
C01G C017 H017 120.1 . . ?
C00K C017 H017 120.1 . . ?
C01M C018 C00S 121.6(5) . . ?
C01M C018 H018 119.2 . . ?
C00S C018 H018 119.2 . . ?
O1 C019 C01F 128.4(5) . . ?
O1 C019 C01S 112.9(6) . . ?
C01F C019 C01S 118.7(6) . . ?
C015 C01A C00T 119.2(5) . . ?
C015 C01A H01A 120.4 . . ?
C00T C01A H01A 120.4 . . ?
C01E C01B C014 121.9(5) . . ?
C01E C01B H01B 119.0 . . ?
C014 C01B H01B 119.0 . . ?
C01R C01C C011 119.3(5) . . ?
C01R C01C H01C 120.3 . . ?
C011 C01C H01C 120.3 . . ?
C01N C01D C013 113.5(5) . . ?
C01N C01D B1T 128.0(5) . . ?
C013 C01D B1T 118.5(5) . . ?
C01K C01E C01B 119.5(5) . . ?
C01K C01E H01E 120.3 . . ?
C01B C01E H01E 120.2 . . ?
C00V C01F C019 128.5(6) . . ?
C00V C01F H01F 115.7 . . ?
C019 C01F H01F 115.7 . . ?
C01M C01G C017 120.4(5) . . ?
C01M C01G H01G 119.8 . . ?
C017 C01G H01G 119.8 . . ?
C01I C01H C01R 118.1(5) . . ?
C01I C01H H01H 120.9 . . ?
C01R C01H H01H 120.9 . . ?
C01H C01I C00U 123.5(5) . . ?
C01H C01I H01I 118.2 . . ?
C00U C01I H01I 118.2 . . ?
C01Q C01J C013 119.8(6) . . ?
C01Q C01J H01J 120.1 . . ?
C013 C01J H01J 120.1 . . ?
C00Y C01K C01E 120.5(5) . . ?
C00Y C01K H01K 119.7 . . ?
C01E C01K H01K 119.7 . . ?
C00I B2L C00S 114.3(5) . . ?
C00I B2L C00U 114.9(5) . . ?
C00S B2L C00U 130.7(5) . . ?
C01G C01M C018 120.1(5) . . ?
C01G C01M H01M 119.9 . . ?
C018 C01M H01M 119.9 . . ?
C01O C01N C01D 124.1(6) . . ?
C01O C01N H01N 118.0 . . ?
C01D C01N H01N 118.0 . . ?
C01N C01O C01Q 120.0(6) . . ?
C01N C01O H01O 120.0 . . ?
C01Q C01O H01O 120.0 . . ?
C00V C01P H01D 109.5 . . ?
C00V C01P H01L 109.5 . . ?
H01D C01P H01L 109.5 . . ?
C00V C01P H01P 109.5 . . ?
H01D C01P H01P 109.5 . . ?
H01L C01P H01P 109.5 . . ?
C01J C01Q C01O 119.2(6) . . ?
C01J C01Q H01Q 120.4 . . ?
C01O C01Q H01Q 120.4 . . ?
C01C C01R C01H 121.0(5) . . ?
C01C C01R H01R 119.5 . . ?
C01H C01R H01R 119.5 . . ?
C019 C01S H01S 109.5 . . ?
C019 C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
C019 C01S H01U 109.5 . . ?
H01S C01S H01U 109.5 . . ?
H01T C01S H01U 109.5 . . ?
C00M B1T C01D 114.2(5) . . ?
C00M B1T C014 113.8(5) . . ?
C01D B1T C014 132.1(5) . . ?
Cl2 C01U Cl1 110.4(4) . . ?
Cl2 C01U H01V 109.6 . . ?
Cl1 C01U H01V 109.6 . . ?
Cl2 C01U H01W 109.6 . . ?
Cl1 C01U H01W 109.6 . . ?
H01V C01U H01W 108.1 . . ?

_refine_diff_density_max         2.044
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.124

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 145 32 ' '
2 0.150 0.900 0.958 7 1 ' '
3 0.850 0.100 0.042 7 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Ir-BB-Pyridine
_database_code_depnum_ccdc_archive 'CCDC 1860054'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H43 B2 Ir N4 O6'
_chemical_formula_weight         1141.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   34.306(9)
_cell_length_b                   16.952(5)
_cell_length_c                   28.450(6)
_cell_angle_alpha                90
_cell_angle_beta                 126.132(12)
_cell_angle_gamma                90
_cell_volume                     13363(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             4576.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.042
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22834
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.408
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11751
_reflns_number_gt                9200
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11751
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.07161(2) 0.14801(2) -0.02629(2) 0.01852(8) Uani 1 1 d . . . . .
O1 O 0.14610(11) 0.1645(2) 0.12058(13) 0.0262(8) Uani 1 1 d . . . . .
O2 O 0.29237(12) 0.2143(2) 0.13747(14) 0.0337(9) Uani 1 1 d . . . . .
O3 O 0.12654(13) -0.0083(2) -0.03442(15) 0.0300(8) Uani 1 1 d . . . . .
O4 O 0.10995(14) -0.1817(2) 0.08719(16) 0.0387(9) Uani 1 1 d . . . . .
O5 O 0.05725(13) 0.2701(2) -0.04917(17) 0.0365(9) Uani 1 1 d . . . . .
O6 O -0.00141(11) 0.1225(2) -0.09960(13) 0.0265(8) Uani 1 1 d . . . . .
N1 N 0.09456(14) 0.1478(2) -0.07754(16) 0.0216(9) Uani 1 1 d . . . . .
N2 N 0.04391(14) 0.1517(2) 0.02070(16) 0.0206(9) Uani 1 1 d . . . . .
N5 N 0.26002(14) 0.2971(2) 0.21675(16) 0.0247(9) Uani 1 1 d . . . . .
N6 N 0.21536(15) -0.1296(3) 0.09706(17) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.08558(15) 0.0361(3) 0.00412(18) 0.0186(10) Uani 1 1 d . . . . .
C10 C 0.14917(18) -0.0650(3) -0.0456(2) 0.0305(12) Uani 1 1 d . . . . .
C11 C 0.17052(18) 0.1546(3) 0.1788(2) 0.0244(11) Uani 1 1 d . . . . .
C14 C 0.23768(19) 0.1573(3) 0.2793(2) 0.0259(12) Uani 1 1 d . . . . .
H14 H 0.269987 0.168064 0.308441 0.031 Uiso 1 1 calc R U . . .
C16 C 0.14240(18) 0.1712(3) 0.0351(2) 0.0218(11) Uani 1 1 d . . . . .
C17 C -0.00188(19) 0.1422(3) 0.0752(2) 0.0323(13) Uani 1 1 d . . . . .
H17 H -0.016728 0.139382 0.093911 0.039 Uiso 1 1 calc R U . . .
C18 C 0.04375(15) 0.0823(3) 0.04402(18) 0.0188(10) Uani 1 1 d . . . . .
C19 C 0.06874(15) 0.0186(3) 0.03808(18) 0.0198(10) Uani 1 1 d . . . . .
C20 C 0.21971(17) 0.1696(3) 0.2208(2) 0.0238(11) Uani 1 1 d . . . . .
C21 C 0.29548(17) 0.3203(3) 0.2706(2) 0.0287(12) Uani 1 1 d . . . . .
H21 H 0.317200 0.282786 0.297045 0.034 Uiso 1 1 calc R U . . .
C22 C 0.11133(16) -0.0236(3) 0.00101(18) 0.0201(10) Uani 1 1 d . . . . .
C23 C 0.07542(16) -0.0546(3) 0.06404(18) 0.0239(11) Uani 1 1 d . . . . .
H23 H 0.062195 -0.065976 0.083915 0.029 Uiso 1 1 calc R U . . .
C24 C 0.12346(17) -0.0956(3) 0.03041(19) 0.0233(11) Uani 1 1 d . . . . .
C25 C 0.30218(18) 0.1636(3) 0.2247(2) 0.0244(11) Uani 1 1 d . . . . .
C26 C 0.02031(17) 0.0765(3) 0.0714(2) 0.0272(12) Uani 1 1 d . . . . .
H26 H 0.019783 0.028608 0.086957 0.033 Uiso 1 1 calc R U . . .
C27 C 0.14073(17) 0.1713(3) -0.0524(2) 0.0227(11) Uani 1 1 d . . . . .
C28 C 0.16981(17) 0.1762(3) 0.0947(2) 0.0199(10) Uani 1 1 d . . . . .
C29 C 0.3621(2) 0.1423(3) 0.2049(3) 0.0391(15) Uani 1 1 d . . . . .
H29 H 0.372251 0.151724 0.181408 0.047 Uiso 1 1 calc R U . . .
C30 C 0.10269(18) -0.1102(3) 0.0590(2) 0.0281(12) Uani 1 1 d . . . . .
C31 C 0.24225(17) 0.2019(3) 0.1040(2) 0.0247(11) Uani 1 1 d . . . . .
C32 C 0.21941(17) 0.1935(3) 0.1308(2) 0.0244(11) Uani 1 1 d . . . . .
C34 C -0.00129(19) 0.2115(4) 0.0505(3) 0.0385(15) Uani 1 1 d . . . . .
H34 H -0.016504 0.256081 0.051668 0.046 Uiso 1 1 calc R U . . .
C35 C 0.33116(18) 0.1153(3) 0.2734(2) 0.0286(12) Uani 1 1 d . . . . .
H35 H 0.321110 0.105059 0.296858 0.034 Uiso 1 1 calc R U . . .
C36 C 0.02215(18) 0.2152(3) 0.0235(2) 0.0278(12) Uani 1 1 d . . . . .
H36 H 0.022607 0.262552 0.007374 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1669(2) -0.1362(3) -0.0158(2) 0.0337(13) Uani 1 1 d . . . . .
C38 C -0.0224(2) 0.2549(4) -0.1310(3) 0.0488(17) Uani 1 1 d . . . . .
H38 H -0.048261 0.284353 -0.160583 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0663(2) 0.1319(3) -0.1354(2) 0.0341(13) Uani 1 1 d . . . . .
H39 H 0.035172 0.113343 -0.152277 0.041 Uiso 1 1 calc R U . . .
C40 C 0.21804(18) 0.1959(3) 0.0450(2) 0.0309(12) Uani 1 1 d . . . . .
H40 H 0.234419 0.201140 0.028329 0.037 Uiso 1 1 calc R U . . .
C41 C 0.31965(17) 0.1730(3) 0.1905(2) 0.0287(12) Uani 1 1 d . . . . .
C42 C -0.0787(2) 0.1416(4) -0.1883(2) 0.0518(19) Uani 1 1 d . . . . .
H42A H -0.072078 0.099217 -0.205118 0.078 Uiso 1 1 calc R U . . .
H42B H -0.095805 0.182686 -0.216628 0.078 Uiso 1 1 calc R U . . .
H42C H -0.097986 0.122267 -0.176517 0.078 Uiso 1 1 calc R U . . .
C43 C 0.24710(19) -0.1835(4) 0.1338(2) 0.0352(13) Uani 1 1 d . . . . .
H43 H 0.238809 -0.236639 0.126346 0.042 Uiso 1 1 calc R U . . .
C44 C 0.30117(19) 0.3974(3) 0.2884(2) 0.0304(12) Uani 1 1 d . . . . .
H44 H 0.326000 0.411429 0.326436 0.037 Uiso 1 1 calc R U . . .
C45 C 0.15816(19) 0.1828(4) -0.0851(2) 0.0352(13) Uani 1 1 d . . . . .
H45 H 0.189699 0.199829 -0.067383 0.042 Uiso 1 1 calc R U . . .
C46 C 0.16861(18) 0.1820(3) 0.0105(2) 0.0263(11) Uani 1 1 d . . . . .
C47 C 0.2087(2) 0.1298(4) 0.2948(2) 0.0359(14) Uani 1 1 d . . . . .
H47 H 0.221833 0.121018 0.333749 0.043 Uiso 1 1 calc R U . . .
C48 C 0.37402(19) 0.0819(3) 0.2887(2) 0.0334(13) Uani 1 1 d . . . . .
H48 H 0.391800 0.049617 0.321313 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0815(2) 0.1418(4) -0.1702(2) 0.0400(16) Uani 1 1 d . . . . .
H49 H 0.060972 0.130750 -0.209776 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1277(2) 0.1685(4) -0.1452(2) 0.0372(15) Uani 1 1 d . . . . .
H50 H 0.138614 0.176990 -0.167979 0.045 Uiso 1 1 calc R U . . .
C51 C -0.03018(18) 0.1748(4) -0.1343(2) 0.0341(13) Uani 1 1 d . . . . .
C53 C 0.2281(2) -0.0537(3) 0.1090(2) 0.0368(13) Uani 1 1 d . . . . .
H53 H 0.205952 -0.015636 0.083802 0.044 Uiso 1 1 calc R U . . .
C54 C 0.0173(2) 0.2972(4) -0.0910(3) 0.0404(15) Uani 1 1 d . . . . .
C55 C 0.1603(2) 0.1155(5) 0.2525(2) 0.0472(17) Uani 1 1 d . . . . .
H55 H 0.140812 0.097622 0.262970 0.057 Uiso 1 1 calc R U . . .
C56 C 0.39025(19) 0.0969(4) 0.2549(2) 0.0386(14) Uani 1 1 d . . . . .
H56 H 0.419670 0.076670 0.265716 0.046 Uiso 1 1 calc R U . . .
C57 C 0.2292(3) 0.3509(3) 0.1798(3) 0.059(2) Uani 1 1 d . . . . .
H57 H 0.203993 0.335292 0.142378 0.071 Uiso 1 1 calc R U . . .
C58 C 0.2924(2) -0.1626(4) 0.1832(3) 0.0479(17) Uani 1 1 d . . . . .
H58 H 0.313665 -0.201083 0.209003 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2698(2) 0.4531(3) 0.2496(2) 0.0447(16) Uani 1 1 d . . . . .
H59 H 0.273358 0.505909 0.260341 0.054 Uiso 1 1 calc R U . . .
C60 C 0.12310(19) -0.2462(3) 0.0696(2) 0.0368(14) Uani 1 1 d . . . . .
C61 C 0.14870(19) -0.2414(3) 0.0462(2) 0.0385(14) Uani 1 1 d . . . . .
C62 C 0.1528(2) -0.0428(4) -0.0891(2) 0.0404(15) Uani 1 1 d . . . . .
H62 H 0.140428 0.005503 -0.107700 0.048 Uiso 1 1 calc R U . . .
C63 C 0.1751(2) -0.0930(5) -0.1053(3) 0.0562(19) Uani 1 1 d . . . . .
H63 H 0.175692 -0.080140 -0.136660 0.067 Uiso 1 1 calc R U . . .
C64 C 0.2718(2) -0.0294(4) 0.1563(2) 0.0434(15) Uani 1 1 d . . . . .
H64 H 0.278980 0.024109 0.163222 0.052 Uiso 1 1 calc R U . . .
C65 C 0.1409(2) 0.1276(4) 0.1947(2) 0.0417(16) Uani 1 1 d . . . . .
H65 H 0.108313 0.118058 0.166173 0.050 Uiso 1 1 calc R U . . .
C67 C 0.1902(3) -0.1839(5) -0.0316(3) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.202191 -0.232337 -0.013088 0.070 Uiso 1 1 calc R U . . .
C68 C 0.0154(3) 0.3864(4) -0.0937(4) 0.070(2) Uani 1 1 d . . . . .
H68A H 0.009403 0.406242 -0.066860 0.105 Uiso 1 1 calc R U . . .
H68B H -0.010097 0.402993 -0.132416 0.105 Uiso 1 1 calc R U . . .
H68C H 0.045618 0.406576 -0.083447 0.105 Uiso 1 1 calc R U . . .
C69 C 0.3052(2) -0.0843(4) 0.1934(3) 0.0485(17) Uani 1 1 d . . . . .
H69 H 0.335881 -0.069001 0.224839 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1215(3) -0.3875(5) 0.0685(4) 0.076(3) Uani 1 1 d . . . . .
H70 H 0.113528 -0.435309 0.076846 0.091 Uiso 1 1 calc R U . . .
C75 C 0.1096(2) -0.3190(4) 0.0805(3) 0.0509(17) Uani 1 1 d . . . . .
H75 H 0.092288 -0.319306 0.096238 0.061 Uiso 1 1 calc R U . . .
C77 C 0.1595(3) -0.3154(4) 0.0335(3) 0.065(2) Uani 1 1 d . . . . .
H77 H 0.176803 -0.316133 0.017766 0.078 Uiso 1 1 calc R U . . .
C183 C 0.1963(3) -0.1618(5) -0.0747(3) 0.071(2) Uani 1 1 d . . . . .
H183 H 0.214279 -0.193078 -0.082270 0.086 Uiso 1 1 calc R U . . .
C185 C 0.1460(3) -0.3860(4) 0.0433(4) 0.084(3) Uani 1 1 d . . . . .
H185 H 0.153243 -0.432948 0.032986 0.101 Uiso 1 1 calc R U . . .
C186 C 0.2333(3) 0.4295(4) 0.1948(3) 0.080(3) Uani 1 1 d . . . . .
H186 H 0.211270 0.466158 0.167631 0.096 Uiso 1 1 calc R U . . .
B1 B 0.25086(19) 0.2021(3) 0.1997(2) 0.0205(12) Uani 1 1 d . . . . .
B2 B 0.1612(2) -0.1557(4) 0.0363(3) 0.0308(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C16 2.025(5) . ?
Ir1 C8 2.021(5) . ?
Ir1 N1 2.025(4) . ?
Ir1 N2 2.047(4) . ?
Ir1 O5 2.139(4) . ?
Ir1 O6 2.157(3) . ?
O1 C11 1.356(6) . ?
O1 C28 1.396(6) . ?
O2 C41 1.406(6) . ?
O2 C31 1.406(6) . ?
O3 C10 1.385(6) . ?
O3 C22 1.406(5) . ?
O4 C60 1.385(7) . ?
O4 C30 1.392(6) . ?
O5 C54 1.258(7) . ?
O6 C51 1.260(7) . ?
N1 C39 1.356(7) . ?
N1 C27 1.357(6) . ?
N2 C36 1.339(6) . ?
N2 C18 1.353(6) . ?
N5 C57 1.320(7) . ?
N5 C21 1.336(6) . ?
N5 B1 1.658(7) . ?
N6 C53 1.337(7) . ?
N6 C43 1.332(7) . ?
N6 B2 1.688(7) . ?
C8 C22 1.381(7) . ?
C8 C19 1.419(6) . ?
C10 C62 1.368(7) . ?
C10 C37 1.392(8) . ?
C11 C20 1.401(7) . ?
C11 C65 1.409(7) . ?
C14 C47 1.384(7) . ?
C14 C20 1.408(7) . ?
C14 H14 0.9300 . ?
C16 C28 1.373(6) . ?
C16 C46 1.441(7) . ?
C17 C34 1.376(8) . ?
C17 C26 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C26 1.415(6) . ?
C18 C19 1.449(7) . ?
C19 C23 1.392(7) . ?
C20 B1 1.602(7) . ?
C21 C44 1.373(8) . ?
C21 H21 0.9300 . ?
C22 C24 1.397(7) . ?
C23 C30 1.392(7) . ?
C23 H23 0.9300 . ?
C24 C30 1.384(7) . ?
C24 B2 1.575(8) . ?
C25 C35 1.398(7) . ?
C25 C41 1.421(7) . ?
C25 B1 1.598(7) . ?
C26 H26 0.9300 . ?
C27 C45 1.384(7) . ?
C27 C46 1.459(7) . ?
C28 C32 1.405(6) . ?
C29 C41 1.364(8) . ?
C29 C56 1.390(8) . ?
C29 H29 0.9300 . ?
C31 C40 1.367(7) . ?
C31 C32 1.386(7) . ?
C32 B1 1.591(7) . ?
C34 C36 1.402(7) . ?
C34 H34 0.9300 . ?
C35 C48 1.385(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C67 1.384(8) . ?
C37 B2 1.640(8) . ?
C38 C51 1.375(9) . ?
C38 C54 1.355(9) . ?
C38 H38 0.9300 . ?
C39 C49 1.375(8) . ?
C39 H39 0.9300 . ?
C40 C46 1.390(7) . ?
C40 H40 0.9300 . ?
C42 C51 1.560(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C58 1.393(8) . ?
C43 H43 0.9300 . ?
C44 C59 1.367(8) . ?
C44 H44 0.9300 . ?
C45 C50 1.404(7) . ?
C45 H45 0.9300 . ?
C47 C55 1.381(8) . ?
C47 H47 0.9300 . ?
C48 C56 1.388(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.376(8) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C53 C64 1.360(8) . ?
C53 H53 0.9300 . ?
C54 C68 1.514(9) . ?
C55 C65 1.377(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C186 1.382(8) . ?
C57 H57 0.9300 . ?
C58 C69 1.375(9) . ?
C58 H58 0.9300 . ?
C59 C186 1.363(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.382(9) . ?
C60 C75 1.417(8) . ?
C61 C77 1.413(9) . ?
C61 B2 1.585(9) . ?
C62 C63 1.393(8) . ?
C62 H62 0.9300 . ?
C63 C183 1.380(10) . ?
C63 H63 0.9300 . ?
C64 C69 1.366(8) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C67 C183 1.412(10) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?
C70 C75 1.342(11) . ?
C70 C185 1.390(13) . ?
C70 H70 0.9300 . ?
C75 H75 0.9300 . ?
C77 C185 1.370(11) . ?
C77 H77 0.9300 . ?
C183 H183 0.9300 . ?
C185 H185 0.9300 . ?
C186 H186 0.9300 . ?

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
C16 Ir1 C8 87.22(18) . . ?
C16 Ir1 N1 81.00(17) . . ?
C8 Ir1 N1 102.22(17) . . ?
C16 Ir1 N2 102.31(17) . . ?
C8 Ir1 N2 80.42(17) . . ?
N1 Ir1 N2 175.93(14) . . ?
C16 Ir1 O5 91.07(17) . . ?
C8 Ir1 O5 172.93(15) . . ?
N1 Ir1 O5 84.27(15) . . ?
N2 Ir1 O5 93.26(15) . . ?
C16 Ir1 O6 172.51(15) . . ?
C8 Ir1 O6 94.17(15) . . ?
N1 Ir1 O6 91.51(14) . . ?
N2 Ir1 O6 85.18(14) . . ?
O5 Ir1 O6 88.41(14) . . ?
C11 O1 C28 122.0(4) . . ?
C41 O2 C31 115.4(4) . . ?
C10 O3 C22 122.1(4) . . ?
C60 O4 C30 117.7(4) . . ?
C54 O5 Ir1 124.6(4) . . ?
C51 O6 Ir1 122.9(4) . . ?
C39 N1 C27 118.3(4) . . ?
C39 N1 Ir1 124.8(3) . . ?
C27 N1 Ir1 116.7(3) . . ?
C36 N2 C18 120.4(4) . . ?
C36 N2 Ir1 123.6(3) . . ?
C18 N2 Ir1 115.5(3) . . ?
C57 N5 C21 118.0(5) . . ?
C57 N5 B1 120.9(4) . . ?
C21 N5 B1 120.7(4) . . ?
C53 N6 C43 117.9(5) . . ?
C53 N6 B2 120.7(4) . . ?
C43 N6 B2 121.4(4) . . ?
C22 C8 C19 115.0(4) . . ?
C22 C8 Ir1 131.3(3) . . ?
C19 C8 Ir1 113.5(3) . . ?
O3 C10 C62 112.2(5) . . ?
O3 C10 C37 124.4(4) . . ?
C62 C10 C37 123.4(5) . . ?
O1 C11 C20 125.9(4) . . ?
O1 C11 C65 112.9(4) . . ?
C20 C11 C65 121.3(5) . . ?
C47 C14 C20 122.0(5) . . ?
C47 C14 H14 119.0 . . ?
C20 C14 H14 119.0 . . ?
C28 C16 C46 115.1(4) . . ?
C28 C16 Ir1 132.6(3) . . ?
C46 C16 Ir1 112.3(3) . . ?
C34 C17 C26 118.1(5) . . ?
C34 C17 H17 120.9 . . ?
C26 C17 H17 120.9 . . ?
N2 C18 C26 119.8(4) . . ?
N2 C18 C19 114.7(4) . . ?
C26 C18 C19 125.5(5) . . ?
C23 C19 C8 122.9(4) . . ?
C23 C19 C18 121.7(4) . . ?
C8 C19 C18 115.4(4) . . ?
C11 C20 C14 116.7(4) . . ?
C11 C20 B1 118.5(4) . . ?
C14 C20 B1 124.8(4) . . ?
N5 C21 C44 122.7(5) . . ?
N5 C21 H21 118.7 . . ?
C44 C21 H21 118.7 . . ?
C8 C22 C24 125.4(4) . . ?
C8 C22 O3 115.6(4) . . ?
C24 C22 O3 119.0(4) . . ?
C30 C23 C19 117.3(4) . . ?
C30 C23 H23 121.4 . . ?
C19 C23 H23 121.4 . . ?
C30 C24 C22 115.6(5) . . ?
C30 C24 B2 119.8(5) . . ?
C22 C24 B2 124.4(4) . . ?
C35 C25 C41 113.9(5) . . ?
C35 C25 B1 129.3(4) . . ?
C41 C25 B1 116.6(4) . . ?
C17 C26 C18 120.2(5) . . ?
C17 C26 H26 119.9 . . ?
C18 C26 H26 119.9 . . ?
N1 C27 C45 121.3(4) . . ?
N1 C27 C46 113.6(4) . . ?
C45 C27 C46 125.1(5) . . ?
O1 C28 C16 117.0(4) . . ?
O1 C28 C32 118.4(4) . . ?
C16 C28 C32 124.6(4) . . ?
C41 C29 C56 119.5(5) . . ?
C41 C29 H29 120.3 . . ?
C56 C29 H29 120.3 . . ?
C23 C30 C24 123.4(5) . . ?
C23 C30 O4 115.7(4) . . ?
C24 C30 O4 120.9(5) . . ?
C40 C31 C32 122.4(4) . . ?
C40 C31 O2 117.3(4) . . ?
C32 C31 O2 120.3(4) . . ?
C31 C32 C28 117.0(4) . . ?
C31 C32 B1 118.4(4) . . ?
C28 C32 B1 124.6(4) . . ?
C17 C34 C36 120.2(5) . . ?
C17 C34 H34 119.9 . . ?
C36 C34 H34 119.9 . . ?
C48 C35 C25 123.6(5) . . ?
C48 C35 H35 118.2 . . ?
C25 C35 H35 118.2 . . ?
N2 C36 C34 121.1(5) . . ?
N2 C36 H36 119.4 . . ?
C34 C36 H36 119.4 . . ?
C10 C37 C67 115.9(5) . . ?
C10 C37 B2 118.9(5) . . ?
C67 C37 B2 125.1(5) . . ?
C51 C38 C54 129.6(5) . . ?
C51 C38 H38 115.2 . . ?
C54 C38 H38 115.2 . . ?
N1 C39 C49 123.1(5) . . ?
N1 C39 H39 118.4 . . ?
C49 C39 H39 118.4 . . ?
C31 C40 C46 119.1(4) . . ?
C31 C40 H40 120.4 . . ?
C46 C40 H40 120.4 . . ?
C29 C41 O2 115.5(5) . . ?
C29 C41 C25 124.0(5) . . ?
O2 C41 C25 120.5(4) . . ?
C51 C42 H42A 109.5 . . ?
C51 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C51 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C58 121.8(6) . . ?
N6 C43 H43 119.1 . . ?
C58 C43 H43 119.1 . . ?
C59 C44 C21 119.1(5) . . ?
C59 C44 H44 120.5 . . ?
C21 C44 H44 120.5 . . ?
C27 C45 C50 119.2(5) . . ?
C27 C45 H45 120.4 . . ?
C50 C45 H45 120.4 . . ?
C40 C46 C16 121.8(4) . . ?
C40 C46 C27 122.2(4) . . ?
C16 C46 C27 115.8(4) . . ?
C55 C47 C14 120.1(5) . . ?
C55 C47 H47 120.0 . . ?
C14 C47 H47 120.0 . . ?
C56 C48 C35 119.5(5) . . ?
C56 C48 H48 120.2 . . ?
C35 C48 H48 120.2 . . ?
C39 C49 C50 118.7(5) . . ?
C39 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C45 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
O6 C51 C38 127.6(5) . . ?
O6 C51 C42 113.9(6) . . ?
C38 C51 C42 118.4(5) . . ?
N6 C53 C64 123.2(5) . . ?
N6 C53 H53 118.4 . . ?
C64 C53 H53 118.4 . . ?
O5 C54 C38 126.6(6) . . ?
O5 C54 C68 113.7(6) . . ?
C38 C54 C68 119.6(6) . . ?
C65 C55 C47 120.1(5) . . ?
C65 C55 H55 120.0 . . ?
C47 C55 H55 120.0 . . ?
C48 C56 C29 119.4(5) . . ?
C48 C56 H56 120.3 . . ?
C29 C56 H56 120.3 . . ?
N5 C57 C186 122.2(6) . . ?
N5 C57 H57 118.9 . . ?
C186 C57 H57 118.9 . . ?
C43 C58 C69 119.1(6) . . ?
C43 C58 H58 120.4 . . ?
C69 C58 H58 120.4 . . ?
C186 C59 C44 118.4(6) . . ?
C186 C59 H59 120.8 . . ?
C44 C59 H59 120.8 . . ?
O4 C60 C61 124.3(5) . . ?
O4 C60 C75 112.9(6) . . ?
C61 C60 C75 122.7(6) . . ?
C60 C61 C77 114.1(6) . . ?
C60 C61 B2 116.9(5) . . ?
C77 C61 B2 129.0(6) . . ?
C63 C62 C10 119.5(6) . . ?
C63 C62 H62 120.3 . . ?
C10 C62 H62 120.3 . . ?
C62 C63 C183 119.7(6) . . ?
C62 C63 H63 120.1 . . ?
C183 C63 H63 120.1 . . ?
C53 C64 C69 119.4(6) . . ?
C53 C64 H64 120.3 . . ?
C69 C64 H64 120.3 . . ?
C55 C65 C11 119.9(5) . . ?
C55 C65 H65 120.1 . . ?
C11 C65 H65 120.1 . . ?
C37 C67 C183 122.5(7) . . ?
C37 C67 H67 118.8 . . ?
C183 C67 H67 118.8 . . ?
C54 C68 H68A 109.5 . . ?
C54 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C54 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C58 118.5(6) . . ?
C64 C69 H69 120.8 . . ?
C58 C69 H69 120.8 . . ?
C75 C70 C185 119.0(8) . . ?
C75 C70 H70 120.5 . . ?
C185 C70 H70 120.5 . . ?
C70 C75 C60 120.6(8) . . ?
C70 C75 H75 119.7 . . ?
C60 C75 H75 119.7 . . ?
C185 C77 C61 123.6(8) . . ?
C185 C77 H77 118.2 . . ?
C61 C77 H77 118.2 . . ?
C63 C183 C67 118.7(6) . . ?
C63 C183 H183 120.7 . . ?
C67 C183 H183 120.7 . . ?
C77 C185 C70 120.0(8) . . ?
C77 C185 H185 120.0 . . ?
C70 C185 H185 120.0 . . ?
C59 C186 C57 119.6(6) . . ?
C59 C186 H186 120.2 . . ?
C57 C186 H186 120.2 . . ?
C32 B1 C20 108.3(4) . . ?
C32 B1 C25 106.3(4) . . ?
C20 B1 C25 119.7(4) . . ?
C32 B1 N5 108.9(4) . . ?
C20 B1 N5 106.1(4) . . ?
C25 B1 N5 107.3(4) . . ?
C24 B2 C61 108.7(5) . . ?
C24 B2 C37 107.6(4) . . ?
C61 B2 C37 122.2(5) . . ?
C24 B2 N6 106.2(4) . . ?
C61 B2 N6 108.0(4) . . ?
C37 B2 N6 103.0(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
C22 O3 C10 C62 168.7(4) . . . . ?
C22 O3 C10 C37 -12.1(8) . . . . ?
C28 O1 C11 C20 13.1(8) . . . . ?
C28 O1 C11 C65 -167.7(5) . . . . ?
C36 N2 C18 C26 0.2(7) . . . . ?
Ir1 N2 C18 C26 -172.6(3) . . . . ?
C36 N2 C18 C19 -179.8(4) . . . . ?
Ir1 N2 C18 C19 7.4(5) . . . . ?
C22 C8 C19 C23 -3.1(6) . . . . ?
Ir1 C8 C19 C23 -178.8(3) . . . . ?
C22 C8 C19 C18 177.0(4) . . . . ?
Ir1 C8 C19 C18 1.3(5) . . . . ?
N2 C18 C19 C23 174.4(4) . . . . ?
C26 C18 C19 C23 -5.6(7) . . . . ?
N2 C18 C19 C8 -5.7(6) . . . . ?
C26 C18 C19 C8 174.3(4) . . . . ?
O1 C11 C20 C14 178.4(5) . . . . ?
C65 C11 C20 C14 -0.9(8) . . . . ?
O1 C11 C20 B1 0.6(8) . . . . ?
C65 C11 C20 B1 -178.6(5) . . . . ?
C47 C14 C20 C11 1.7(8) . . . . ?
C47 C14 C20 B1 179.3(5) . . . . ?
C57 N5 C21 C44 -0.5(8) . . . . ?
B1 N5 C21 C44 -172.7(4) . . . . ?
C19 C8 C22 C24 -3.4(7) . . . . ?
Ir1 C8 C22 C24 171.3(4) . . . . ?
C19 C8 C22 O3 177.5(4) . . . . ?
Ir1 C8 C22 O3 -7.8(6) . . . . ?
C10 O3 C22 C8 -174.6(4) . . . . ?
C10 O3 C22 C24 6.3(7) . . . . ?
C8 C19 C23 C30 4.4(7) . . . . ?
C18 C19 C23 C30 -175.8(4) . . . . ?
C8 C22 C24 C30 8.0(7) . . . . ?
O3 C22 C24 C30 -172.9(4) . . . . ?
C8 C22 C24 B2 -167.3(5) . . . . ?
O3 C22 C24 B2 11.8(7) . . . . ?
C34 C17 C26 C18 1.5(8) . . . . ?
N2 C18 C26 C17 -0.9(7) . . . . ?
C19 C18 C26 C17 179.0(4) . . . . ?
C39 N1 C27 C45 3.3(8) . . . . ?
Ir1 N1 C27 C45 -171.8(4) . . . . ?
C39 N1 C27 C46 -176.4(5) . . . . ?
Ir1 N1 C27 C46 8.5(6) . . . . ?
C11 O1 C28 C16 168.5(4) . . . . ?
C11 O1 C28 C32 -12.5(7) . . . . ?
C46 C16 C28 O1 -178.7(4) . . . . ?
Ir1 C16 C28 O1 -0.8(7) . . . . ?
C46 C16 C28 C32 2.4(8) . . . . ?
Ir1 C16 C28 C32 -179.8(4) . . . . ?
C19 C23 C30 C24 0.7(7) . . . . ?
C19 C23 C30 O4 177.9(4) . . . . ?
C22 C24 C30 C23 -6.4(7) . . . . ?
B2 C24 C30 C23 169.1(5) . . . . ?
C22 C24 C30 O4 176.5(4) . . . . ?
B2 C24 C30 O4 -8.0(7) . . . . ?
C60 O4 C30 C23 160.4(4) . . . . ?
C60 O4 C30 C24 -22.3(7) . . . . ?
C41 O2 C31 C40 -140.7(5) . . . . ?
C41 O2 C31 C32 37.0(7) . . . . ?
C40 C31 C32 C28 1.6(8) . . . . ?
O2 C31 C32 C28 -176.0(5) . . . . ?
C40 C31 C32 B1 -179.6(5) . . . . ?
O2 C31 C32 B1 2.8(8) . . . . ?
O1 C28 C32 C31 177.7(5) . . . . ?
C16 C28 C32 C31 -3.4(8) . . . . ?
O1 C28 C32 B1 -1.0(7) . . . . ?
C16 C28 C32 B1 177.9(5) . . . . ?
C26 C17 C34 C36 -1.4(8) . . . . ?
C41 C25 C35 C48 2.4(7) . . . . ?
B1 C25 C35 C48 176.2(5) . . . . ?
C18 N2 C36 C34 -0.1(7) . . . . ?
Ir1 N2 C36 C34 172.2(4) . . . . ?
C17 C34 C36 N2 0.7(8) . . . . ?
O3 C10 C37 C67 -177.4(6) . . . . ?
C62 C10 C37 C67 1.7(9) . . . . ?
O3 C10 C37 B2 -0.1(8) . . . . ?
C62 C10 C37 B2 179.0(5) . . . . ?
C27 N1 C39 C49 -3.1(8) . . . . ?
Ir1 N1 C39 C49 171.6(4) . . . . ?
C32 C31 C40 C46 0.9(9) . . . . ?
O2 C31 C40 C46 178.6(5) . . . . ?
C56 C29 C41 O2 -176.5(5) . . . . ?
C56 C29 C41 C25 1.9(9) . . . . ?
C31 O2 C41 C29 140.2(5) . . . . ?
C31 O2 C41 C25 -38.3(7) . . . . ?
C35 C25 C41 C29 -3.8(8) . . . . ?
B1 C25 C41 C29 -178.4(5) . . . . ?
C35 C25 C41 O2 174.5(4) . . . . ?
B1 C25 C41 O2 -0.1(7) . . . . ?
C53 N6 C43 C58 -0.4(9) . . . . ?
B2 N6 C43 C58 178.3(6) . . . . ?
N5 C21 C44 C59 -0.9(8) . . . . ?
N1 C27 C45 C50 -1.2(9) . . . . ?
C46 C27 C45 C50 178.5(6) . . . . ?
C31 C40 C46 C16 -2.0(8) . . . . ?
C31 C40 C46 C27 -177.1(5) . . . . ?
C28 C16 C46 C40 0.4(8) . . . . ?
Ir1 C16 C46 C40 -177.9(4) . . . . ?
C28 C16 C46 C27 175.8(5) . . . . ?
Ir1 C16 C46 C27 -2.5(6) . . . . ?
N1 C27 C46 C40 171.6(5) . . . . ?
C45 C27 C46 C40 -8.1(9) . . . . ?
N1 C27 C46 C16 -3.8(7) . . . . ?
C45 C27 C46 C16 176.5(5) . . . . ?
C20 C14 C47 C55 -1.7(9) . . . . ?
C25 C35 C48 C56 0.8(8) . . . . ?
N1 C39 C49 C50 0.6(9) . . . . ?
C39 C49 C50 C45 1.6(9) . . . . ?
C27 C45 C50 C49 -1.3(9) . . . . ?
Ir1 O6 C51 C38 -3.9(8) . . . . ?
Ir1 O6 C51 C42 172.6(3) . . . . ?
C54 C38 C51 O6 0.8(11) . . . . ?
C54 C38 C51 C42 -175.5(6) . . . . ?
C43 N6 C53 C64 0.8(9) . . . . ?
B2 N6 C53 C64 -177.8(5) . . . . ?
Ir1 O5 C54 C38 -4.6(9) . . . . ?
Ir1 O5 C54 C68 173.9(4) . . . . ?
C51 C38 C54 O5 4.1(11) . . . . ?
C51 C38 C54 C68 -174.2(6) . . . . ?
C14 C47 C55 C65 0.8(11) . . . . ?
C35 C48 C56 C29 -2.9(8) . . . . ?
C41 C29 C56 C48 1.5(9) . . . . ?
C21 N5 C57 C186 1.3(12) . . . . ?
B1 N5 C57 C186 173.5(7) . . . . ?
N6 C43 C58 C69 -1.9(10) . . . . ?
C21 C44 C59 C186 1.5(10) . . . . ?
C30 O4 C60 C61 28.7(7) . . . . ?
C30 O4 C60 C75 -154.1(5) . . . . ?
O4 C60 C61 C77 177.7(5) . . . . ?
C75 C60 C61 C77 0.8(8) . . . . ?
O4 C60 C61 B2 -3.2(8) . . . . ?
C75 C60 C61 B2 180.0(5) . . . . ?
O3 C10 C62 C63 179.4(5) . . . . ?
C37 C10 C62 C63 0.2(9) . . . . ?
C10 C62 C63 C183 -4.6(10) . . . . ?
N6 C53 C64 C69 1.0(10) . . . . ?
C47 C55 C65 C11 0.1(11) . . . . ?
O1 C11 C65 C55 -179.3(6) . . . . ?
C20 C11 C65 C55 0.0(9) . . . . ?
C10 C37 C67 C183 0.8(10) . . . . ?
B2 C37 C67 C183 -176.3(7) . . . . ?
C53 C64 C69 C58 -3.3(10) . . . . ?
C43 C58 C69 C64 3.7(10) . . . . ?
C185 C70 C75 C60 -2.1(11) . . . . ?
O4 C60 C75 C70 -177.0(6) . . . . ?
C61 C60 C75 C70 0.2(9) . . . . ?
C60 C61 C77 C185 0.1(10) . . . . ?
B2 C61 C77 C185 -178.9(7) . . . . ?
C62 C63 C183 C67 6.9(12) . . . . ?
C37 C67 C183 C63 -5.1(13) . . . . ?
C61 C77 C185 C70 -2.0(12) . . . . ?
C75 C70 C185 C77 3.0(13) . . . . ?
C44 C59 C186 C57 -0.7(13) . . . . ?
N5 C57 C186 C59 -0.7(14) . . . . ?
C31 C32 B1 C20 -166.5(5) . . . . ?
C28 C32 B1 C20 12.2(7) . . . . ?
C31 C32 B1 C25 -36.7(6) . . . . ?
C28 C32 B1 C25 142.0(5) . . . . ?
C31 C32 B1 N5 78.6(6) . . . . ?
C28 C32 B1 N5 -102.7(5) . . . . ?
C11 C20 B1 C32 -11.7(6) . . . . ?
C14 C20 B1 C32 170.7(5) . . . . ?
C11 C20 B1 C25 -133.6(5) . . . . ?
C14 C20 B1 C25 48.9(7) . . . . ?
C11 C20 B1 N5 105.0(5) . . . . ?
C14 C20 B1 N5 -72.5(6) . . . . ?
C35 C25 B1 C32 -138.9(5) . . . . ?
C41 C25 B1 C32 34.8(6) . . . . ?
C35 C25 B1 C20 -16.0(8) . . . . ?
C41 C25 B1 C20 157.6(5) . . . . ?
C35 C25 B1 N5 104.8(6) . . . . ?
C41 C25 B1 N5 -81.6(5) . . . . ?
C57 N5 B1 C32 26.5(7) . . . . ?
C21 N5 B1 C32 -161.5(4) . . . . ?
C57 N5 B1 C20 -89.9(6) . . . . ?
C21 N5 B1 C20 82.2(5) . . . . ?
C57 N5 B1 C25 141.1(6) . . . . ?
C21 N5 B1 C25 -46.9(6) . . . . ?
C30 C24 B2 C61 29.8(6) . . . . ?
C22 C24 B2 C61 -155.1(5) . . . . ?
C30 C24 B2 C37 164.1(5) . . . . ?
C22 C24 B2 C37 -20.8(7) . . . . ?
C30 C24 B2 N6 -86.1(6) . . . . ?
C22 C24 B2 N6 88.9(5) . . . . ?
C60 C61 B2 C24 -24.0(6) . . . . ?
C77 C61 B2 C24 155.0(6) . . . . ?
C60 C61 B2 C37 -150.2(5) . . . . ?
C77 C61 B2 C37 28.8(9) . . . . ?
C60 C61 B2 N6 90.8(6) . . . . ?
C77 C61 B2 N6 -90.2(7) . . . . ?
C10 C37 B2 C24 14.6(7) . . . . ?
C67 C37 B2 C24 -168.3(6) . . . . ?
C10 C37 B2 C61 141.3(5) . . . . ?
C67 C37 B2 C61 -41.6(9) . . . . ?
C10 C37 B2 N6 -97.4(5) . . . . ?
C67 C37 B2 N6 79.7(7) . . . . ?
C53 N6 B2 C24 -42.1(7) . . . . ?
C43 N6 B2 C24 139.3(5) . . . . ?
C53 N6 B2 C61 -158.5(5) . . . . ?
C43 N6 B2 C61 22.9(7) . . . . ?
C53 N6 B2 C37 70.9(6) . . . . ?
C43 N6 B2 C37 -107.7(5) . . . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.143


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.068 0.719 2468 766 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Ir-OO
_database_code_depnum_ccdc_archive 'CCDC 1832470'
_audit_update_record             
;
2018-03-25 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Cl3 Ir N2 O6'
_chemical_formula_weight         1087.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3303(7)
_cell_length_b                   31.873(2)
_cell_length_c                   13.6751(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.5200(10)
_cell_angle_gamma                90
_cell_volume                     4481.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             2168.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.212
_shelx_estimated_absorpt_T_min   0.042
_shelx_estimated_absorpt_T_max   0.053
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32297
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7867
_reflns_number_gt                7208
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+10.5872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7867
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Ir01 Ir 0.19948(2) 0.25503(2) 0.29579(2) 0.01422(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67283(11) 0.53216(3) 0.21035(7) 0.0418(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93797(11) 0.50444(4) 0.21659(9) 0.0541(3) Uani 1 1 d . . . . .
Cl3 Cl 0.74855(15) 0.45504(3) 0.30723(9) 0.0605(3) Uani 1 1 d . . . . .
O005 O 0.0228(2) 0.32606(6) 0.41033(15) 0.0196(5) Uani 1 1 d . . . . .
O006 O 0.0582(2) 0.20565(7) 0.27837(16) 0.0224(5) Uani 1 1 d . . . . .
O007 O 0.3471(2) 0.20843(7) 0.32151(17) 0.0240(5) Uani 1 1 d . . . . .
O008 O 0.3738(2) 0.32173(7) 0.16584(15) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.2020(3) 0.25129(8) 0.14719(19) 0.0178(6) Uani 1 1 d . . . . .
O00A O -0.2718(2) 0.36237(7) 0.13294(18) 0.0238(5) Uani 1 1 d . . . . .
N2B N 0.1962(2) 0.25735(8) 0.44409(19) 0.0165(5) Uani 1 1 d . . . . .
O00C O 0.6502(2) 0.37588(8) 0.43364(18) 0.0283(6) Uani 1 1 d . . . . .
C1D C 0.3689(3) 0.30484(9) 0.4301(2) 0.0157(6) Uani 1 1 d . . . . .
C2E C 0.0219(3) 0.29684(9) 0.1514(2) 0.0164(7) Uani 1 1 d . . . . .
C00F C 0.0857(4) 0.16675(10) 0.2822(2) 0.0241(8) Uani 1 1 d . . . . .
C00G C -0.0842(3) 0.31927(10) 0.1088(2) 0.0183(7) Uani 1 1 d . . . . .
H00G H -0.106780 0.318498 0.041325 0.022 Uiso 1 1 calc R U . . .
C00H C 0.3129(3) 0.35579(10) 0.1206(2) 0.0201(7) Uani 1 1 d . . . . .
C00I C 0.3342(3) 0.29933(9) 0.3282(2) 0.0160(7) Uani 1 1 d . . . . .
C00J C 0.0643(3) 0.36398(10) 0.4489(2) 0.0202(7) Uani 1 1 d . . . . .
C00K C 0.2880(3) 0.22874(10) 0.1018(2) 0.0233(7) Uani 1 1 d . . . . .
H00K H 0.355703 0.215550 0.139669 0.028 Uiso 1 1 calc R U . . .
C00L C 0.1044(3) 0.27140(10) 0.0927(2) 0.0176(7) Uani 1 1 d . . . . .
C00M C 0.2907(3) 0.28088(10) 0.4943(2) 0.0172(7) Uani 1 1 d . . . . .
C00N C 0.1214(3) 0.23566(11) 0.5958(2) 0.0249(8) Uani 1 1 d . . . . .
H00N H 0.062017 0.220615 0.628936 0.030 Uiso 1 1 calc R U . . .
C00O C 0.4700(3) 0.33114(10) 0.4668(2) 0.0212(7) Uani 1 1 d . . . . .
H00O H 0.490265 0.333972 0.534208 0.025 Uiso 1 1 calc R U . . .
C00P C 0.5067(3) 0.34967(10) 0.3021(2) 0.0206(7) Uani 1 1 d . . . . .
H00P H 0.552622 0.364741 0.258527 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.2084(4) 0.14883(11) 0.2956(3) 0.0292(8) Uani 1 1 d . . . . .
H00Q H 0.211094 0.119698 0.292766 0.035 Uiso 1 1 calc R U . . .
C00R C -0.1201(3) 0.34516(9) 0.2686(2) 0.0177(7) Uani 1 1 d . . . . .
H00R H -0.168281 0.361317 0.308626 0.021 Uiso 1 1 calc R U . . .
C00S C -0.0124(3) 0.32324(9) 0.3082(2) 0.0170(7) Uani 1 1 d . . . . .
C00T C 0.0881(4) 0.36505(11) 0.5505(3) 0.0267(8) Uani 1 1 d . . . . .
H00T H 0.074616 0.341241 0.587497 0.032 Uiso 1 1 calc R U . . .
C00U C 0.0597(3) 0.29643(9) 0.2538(2) 0.0148(6) Uani 1 1 d . . . . .
C00V C -0.2697(3) 0.39557(10) 0.0698(2) 0.0201(7) Uani 1 1 d . . . . .
C00W C 0.4046(3) 0.32370(10) 0.2672(2) 0.0181(7) Uani 1 1 d . . . . .
C00X C 0.3044(3) 0.28108(10) 0.5960(2) 0.0224(7) Uani 1 1 d . . . . .
H00X H 0.370692 0.296553 0.629755 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.3284(4) 0.16902(11) 0.3128(2) 0.0251(8) Uani 1 1 d . . . . .
C00Z C 0.1133(3) 0.23581(10) 0.4949(3) 0.0227(7) Uani 1 1 d . . . . .
H00Z H 0.047650 0.220334 0.460426 0.027 Uiso 1 1 calc R U . . .
C010 C 0.2998(3) 0.35542(11) 0.0194(3) 0.0263(8) Uani 1 1 d . . . . .
H010 H 0.330356 0.332745 -0.014516 0.032 Uiso 1 1 calc R U . . .
C011 C 0.5393(3) 0.35287(10) 0.4023(2) 0.0207(7) Uani 1 1 d . . . . .
C012 C -0.1553(3) 0.34284(10) 0.1699(2) 0.0196(7) Uani 1 1 d . . . . .
C013 C 0.2799(3) 0.22436(11) 0.0018(3) 0.0282(8) Uani 1 1 d . . . . .
H013 H 0.341611 0.208793 -0.027730 0.034 Uiso 1 1 calc R U . . .
C014 C 0.2198(4) 0.25840(11) 0.6470(3) 0.0280(8) Uani 1 1 d . . . . .
H014 H 0.228741 0.258342 0.715303 0.034 Uiso 1 1 calc R U . . .
C015 C 0.6411(3) 0.40677(10) 0.5045(2) 0.0232(7) Uani 1 1 d . . . . .
C016 C 0.0845(4) 0.39940(11) 0.3944(3) 0.0294(8) Uani 1 1 d . . . . .
H016 H 0.068820 0.398740 0.326252 0.035 Uiso 1 1 calc R U . . .
C017 C 0.1780(3) 0.24361(11) -0.0545(3) 0.0266(8) Uani 1 1 d . . . . .
H017 H 0.168777 0.240362 -0.122396 0.032 Uiso 1 1 calc R U . . .
C018 C -0.1586(4) 0.41276(10) 0.0386(2) 0.0247(8) Uani 1 1 d . . . . .
H018 H -0.077170 0.401892 0.059727 0.030 Uiso 1 1 calc R U . . .
C019 C 0.2651(4) 0.38890(11) 0.1721(3) 0.0287(8) Uani 1 1 d . . . . .
H019 H 0.272775 0.388924 0.240417 0.034 Uiso 1 1 calc R U . . .
C01A C 0.0909(3) 0.26751(10) -0.0090(2) 0.0225(7) Uani 1 1 d . . . . .
H01A H 0.023114 0.281045 -0.046061 0.027 Uiso 1 1 calc R U . . .
C01B C 0.2408(4) 0.38911(12) -0.0318(3) 0.0343(9) Uani 1 1 d . . . . .
H01B H 0.232235 0.389091 -0.100115 0.041 Uiso 1 1 calc R U . . .
C01C C -0.0297(4) 0.13740(11) 0.2709(3) 0.0337(9) Uani 1 1 d . . . . .
H01C H -0.108652 0.153454 0.267129 0.050 Uiso 1 1 calc R U . . .
H01D H -0.026620 0.118890 0.326450 0.050 Uiso 1 1 calc R U . . .
H01E H -0.027118 0.121221 0.211906 0.050 Uiso 1 1 calc R U . . .
C01D C 0.2056(4) 0.42200(13) 0.1195(3) 0.0396(10) Uani 1 1 d . . . . .
H01F H 0.172323 0.444284 0.153122 0.048 Uiso 1 1 calc R U . . .
C01E C -0.3914(4) 0.41248(11) 0.0410(3) 0.0296(8) Uani 1 1 d . . . . .
H01G H -0.465749 0.401038 0.063599 0.036 Uiso 1 1 calc R U . . .
C01F C 0.1319(4) 0.40155(13) 0.5962(3) 0.0375(10) Uani 1 1 d . . . . .
H01H H 0.148681 0.402055 0.664199 0.045 Uiso 1 1 calc R U . . .
C01G C 0.4504(4) 0.14305(12) 0.3218(3) 0.0368(10) Uani 1 1 d . . . . .
H01I H 0.507542 0.152689 0.275142 0.055 Uiso 1 1 calc R U . . .
H01J H 0.428676 0.114162 0.308927 0.055 Uiso 1 1 calc R U . . .
H01K H 0.493020 0.145714 0.387039 0.055 Uiso 1 1 calc R U . . .
C01H C 0.7561(4) 0.41754(12) 0.5589(3) 0.0363(9) Uani 1 1 d . . . . .
H01L H 0.832535 0.403117 0.550517 0.044 Uiso 1 1 calc R U . . .
C01I C -0.4002(4) 0.44665(12) -0.0220(3) 0.0396(10) Uani 1 1 d . . . . .
H01M H -0.481350 0.458024 -0.041941 0.048 Uiso 1 1 calc R U . . .
C01J C 0.5276(4) 0.42761(12) 0.5178(3) 0.0322(9) Uani 1 1 d . . . . .
H01N H 0.450358 0.420166 0.481275 0.039 Uiso 1 1 calc R U . . .
C01K C -0.2915(5) 0.46388(12) -0.0552(3) 0.0421(11) Uani 1 1 d . . . . .
H01O H -0.298538 0.486819 -0.097430 0.050 Uiso 1 1 calc R U . . .
C01L C -0.1714(4) 0.44702(12) -0.0257(3) 0.0361(9) Uani 1 1 d . . . . .
H01P H -0.097476 0.458566 -0.048799 0.043 Uiso 1 1 calc R U . . .
C01M C 0.5292(5) 0.45997(12) 0.5862(3) 0.0428(11) Uani 1 1 d . . . . .
H01Q H 0.453150 0.474393 0.595577 0.051 Uiso 1 1 calc R U . . .
C01N C 0.1950(4) 0.42247(13) 0.0186(3) 0.0413(10) Uani 1 1 d . . . . .
H01R H 0.156914 0.445269 -0.015475 0.050 Uiso 1 1 calc R U . . .
C01O C 0.7561(5) 0.44949(15) 0.6247(3) 0.0535(13) Uani 1 1 d . . . . .
H01S H 0.833647 0.457280 0.660216 0.064 Uiso 1 1 calc R U . . .
C01P C 0.7743(4) 0.48833(11) 0.2103(3) 0.0313(9) Uani 1 1 d . . . . .
H01T H 0.753596 0.473048 0.148645 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.1282(5) 0.43587(13) 0.4414(3) 0.0433(11) Uani 1 1 d . . . . .
H01U H 0.142225 0.459753 0.404794 0.052 Uiso 1 1 calc R U . . .
C01R C 0.1512(5) 0.43695(13) 0.5437(3) 0.0456(11) Uani 1 1 d . . . . .
H01V H 0.179338 0.461539 0.575616 0.055 Uiso 1 1 calc R U . . .
C01S C 0.6437(5) 0.47046(14) 0.6398(4) 0.0542(13) Uani 1 1 d . . . . .
H01W H 0.645176 0.491768 0.686378 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C00U 1.999(3) . ?
Ir01 C00I 2.002(3) . ?
Ir01 N2B 2.033(3) . ?
Ir01 N1 2.038(3) . ?
Ir01 O007 2.133(2) . ?
Ir01 O006 2.144(2) . ?
Cl1 C01P 1.747(4) . ?
Cl2 C01P 1.761(4) . ?
Cl3 C01P 1.738(4) . ?
O005 C00J 1.371(4) . ?
O005 C00S 1.411(4) . ?
O006 C00F 1.272(4) . ?
O007 C00Y 1.275(4) . ?
O008 C00H 1.372(4) . ?
O008 C00W 1.393(4) . ?
N1 C00K 1.340(4) . ?
N1 C00L 1.357(4) . ?
O00A C00V 1.367(4) . ?
O00A C012 1.405(4) . ?
N2B C00Z 1.342(4) . ?
N2B C00M 1.363(4) . ?
O00C C015 1.391(4) . ?
O00C C011 1.392(4) . ?
C1D C00O 1.394(5) . ?
C1D C00I 1.416(4) . ?
C1D C00M 1.464(4) . ?
C2E C00G 1.388(4) . ?
C2E C00U 1.418(4) . ?
C2E C00L 1.469(4) . ?
C00F C00Q 1.386(5) . ?
C00F C01C 1.511(5) . ?
C00G C012 1.386(5) . ?
C00G H00G 0.9300 . ?
C00H C010 1.378(5) . ?
C00H C019 1.385(5) . ?
C00I C00W 1.395(4) . ?
C00J C016 1.380(5) . ?
C00J C00T 1.387(5) . ?
C00K C013 1.369(5) . ?
C00K H00K 0.9300 . ?
C00L C01A 1.389(5) . ?
C00M C00X 1.384(5) . ?
C00N C00Z 1.374(5) . ?
C00N C014 1.382(5) . ?
C00N H00N 0.9300 . ?
C00O C011 1.375(5) . ?
C00O H00O 0.9300 . ?
C00P C011 1.384(5) . ?
C00P C00W 1.388(5) . ?
C00P H00P 0.9300 . ?
C00Q C00Y 1.397(5) . ?
C00Q H00Q 0.9300 . ?
C00R C012 1.366(5) . ?
C00R C00S 1.380(5) . ?
C00R H00R 0.9300 . ?
C00S C00U 1.396(4) . ?
C00T C01F 1.376(5) . ?
C00T H00T 0.9300 . ?
C00V C018 1.376(5) . ?
C00V C01E 1.389(5) . ?
C00X C014 1.375(5) . ?
C00X H00X 0.9300 . ?
C00Y C01G 1.504(5) . ?
C00Z H00Z 0.9300 . ?
C010 C01B 1.390(5) . ?
C010 H010 0.9300 . ?
C013 C017 1.386(5) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 C01J 1.375(5) . ?
C015 C01H 1.383(5) . ?
C016 C01Q 1.383(5) . ?
C016 H016 0.9300 . ?
C017 C01A 1.374(5) . ?
C017 H017 0.9300 . ?
C018 C01L 1.400(5) . ?
C018 H018 0.9300 . ?
C019 C01D 1.387(5) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B C01N 1.376(6) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9600 . ?
C01C H01D 0.9600 . ?
C01C H01E 0.9600 . ?
C01D C01N 1.373(6) . ?
C01D H01F 0.9300 . ?
C01E C01I 1.386(5) . ?
C01E H01G 0.9300 . ?
C01F C01R 1.362(6) . ?
C01F H01H 0.9300 . ?
C01G H01I 0.9600 . ?
C01G H01J 0.9600 . ?
C01G H01K 0.9600 . ?
C01H C01O 1.359(6) . ?
C01H H01L 0.9300 . ?
C01I C01K 1.367(6) . ?
C01I H01M 0.9300 . ?
C01J C01M 1.392(5) . ?
C01J H01N 0.9300 . ?
C01K C01L 1.376(6) . ?
C01K H01O 0.9300 . ?
C01L H01P 0.9300 . ?
C01M C01S 1.371(7) . ?
C01M H01Q 0.9300 . ?
C01N H01R 0.9300 . ?
C01O C01S 1.372(7) . ?
C01O H01S 0.9300 . ?
C01P H01T 0.9800 . ?
C01Q C01R 1.397(6) . ?
C01Q H01U 0.9300 . ?
C01R H01V 0.9300 . ?
C01S H01W 0.9300 . ?

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
C00U Ir01 C00I 93.75(12) . . ?
C00U Ir01 N2B 100.47(11) . . ?
C00I Ir01 N2B 80.29(11) . . ?
C00U Ir01 N1 80.23(11) . . ?
C00I Ir01 N1 100.75(11) . . ?
N2B Ir01 N1 178.72(10) . . ?
C00U Ir01 O007 172.71(11) . . ?
C00I Ir01 O007 89.08(11) . . ?
N2B Ir01 O007 86.63(9) . . ?
N1 Ir01 O007 92.64(10) . . ?
C00U Ir01 O006 89.28(10) . . ?
C00I Ir01 O006 173.49(11) . . ?
N2B Ir01 O006 93.50(9) . . ?
N1 Ir01 O006 85.43(9) . . ?
O007 Ir01 O006 88.61(9) . . ?
C00J O005 C00S 118.6(2) . . ?
C00F O006 Ir01 124.3(2) . . ?
C00Y O007 Ir01 124.8(2) . . ?
C00H O008 C00W 117.6(2) . . ?
C00K N1 C00L 119.3(3) . . ?
C00K N1 Ir01 124.5(2) . . ?
C00L N1 Ir01 116.1(2) . . ?
C00V O00A C012 120.3(3) . . ?
C00Z N2B C00M 118.8(3) . . ?
C00Z N2B Ir01 124.8(2) . . ?
C00M N2B Ir01 116.3(2) . . ?
C015 O00C C011 118.6(3) . . ?
C00O C1D C00I 122.6(3) . . ?
C00O C1D C00M 122.3(3) . . ?
C00I C1D C00M 115.0(3) . . ?
C00G C2E C00U 123.4(3) . . ?
C00G C2E C00L 122.1(3) . . ?
C00U C2E C00L 114.5(3) . . ?
O006 C00F C00Q 127.2(3) . . ?
O006 C00F C01C 115.3(3) . . ?
C00Q C00F C01C 117.4(3) . . ?
C012 C00G C2E 118.0(3) . . ?
C012 C00G H00G 121.0 . . ?
C2E C00G H00G 121.0 . . ?
O008 C00H C010 116.2(3) . . ?
O008 C00H C019 123.0(3) . . ?
C010 C00H C019 120.8(3) . . ?
C00W C00I C1D 115.0(3) . . ?
C00W C00I Ir01 130.7(2) . . ?
C1D C00I Ir01 114.2(2) . . ?
O005 C00J C016 124.8(3) . . ?
O005 C00J C00T 115.2(3) . . ?
C016 C00J C00T 120.0(3) . . ?
N1 C00K C013 122.6(3) . . ?
N1 C00K H00K 118.7 . . ?
C013 C00K H00K 118.7 . . ?
N1 C00L C01A 120.4(3) . . ?
N1 C00L C2E 113.6(3) . . ?
C01A C00L C2E 126.0(3) . . ?
N2B C00M C00X 120.5(3) . . ?
N2B C00M C1D 113.3(3) . . ?
C00X C00M C1D 126.3(3) . . ?
C00Z C00N C014 118.5(3) . . ?
C00Z C00N H00N 120.8 . . ?
C014 C00N H00N 120.8 . . ?
C011 C00O C1D 119.4(3) . . ?
C011 C00O H00O 120.3 . . ?
C1D C00O H00O 120.3 . . ?
C011 C00P C00W 119.3(3) . . ?
C011 C00P H00P 120.4 . . ?
C00W C00P H00P 120.4 . . ?
C00F C00Q C00Y 128.2(3) . . ?
C00F C00Q H00Q 115.9 . . ?
C00Y C00Q H00Q 115.9 . . ?
C012 C00R C00S 119.3(3) . . ?
C012 C00R H00R 120.4 . . ?
C00S C00R H00R 120.4 . . ?
C00R C00S C00U 123.5(3) . . ?
C00R C00S O005 118.6(3) . . ?
C00U C00S O005 117.8(3) . . ?
C01F C00T C00J 119.6(3) . . ?
C01F C00T H00T 120.2 . . ?
C00J C00T H00T 120.2 . . ?
C00S C00U C2E 114.3(3) . . ?
C00S C00U Ir01 131.2(2) . . ?
C2E C00U Ir01 114.4(2) . . ?
O00A C00V C018 124.6(3) . . ?
O00A C00V C01E 114.2(3) . . ?
C018 C00V C01E 121.1(3) . . ?
C00P C00W O008 117.5(3) . . ?
C00P C00W C00I 123.3(3) . . ?
O008 C00W C00I 119.2(3) . . ?
C014 C00X C00M 119.9(3) . . ?
C014 C00X H00X 120.0 . . ?
C00M C00X H00X 120.0 . . ?
O007 C00Y C00Q 126.5(3) . . ?
O007 C00Y C01G 114.6(3) . . ?
C00Q C00Y C01G 118.9(3) . . ?
N2B C00Z C00N 122.8(3) . . ?
N2B C00Z H00Z 118.6 . . ?
C00N C00Z H00Z 118.6 . . ?
C00H C010 C01B 119.7(4) . . ?
C00H C010 H010 120.2 . . ?
C01B C010 H010 120.2 . . ?
C00O C011 C00P 120.4(3) . . ?
C00O C011 O00C 122.1(3) . . ?
C00P C011 O00C 117.3(3) . . ?
C00R C012 C00G 121.3(3) . . ?
C00R C012 O00A 117.9(3) . . ?
C00G C012 O00A 120.6(3) . . ?
C00K C013 C017 118.7(3) . . ?
C00K C013 H013 120.7 . . ?
C017 C013 H013 120.7 . . ?
C00X C014 C00N 119.4(3) . . ?
C00X C014 H014 120.3 . . ?
C00N C014 H014 120.3 . . ?
C01J C015 C01H 120.6(3) . . ?
C01J C015 O00C 123.3(3) . . ?
C01H C015 O00C 116.0(3) . . ?
C00J C016 C01Q 119.7(4) . . ?
C00J C016 H016 120.2 . . ?
C01Q C016 H016 120.2 . . ?
C01A C017 C013 119.3(3) . . ?
C01A C017 H017 120.3 . . ?
C013 C017 H017 120.3 . . ?
C00V C018 C01L 118.3(3) . . ?
C00V C018 H018 120.8 . . ?
C01L C018 H018 120.8 . . ?
C00H C019 C01D 118.5(4) . . ?
C00H C019 H019 120.7 . . ?
C01D C019 H019 120.7 . . ?
C017 C01A C00L 119.7(3) . . ?
C017 C01A H01A 120.1 . . ?
C00L C01A H01A 120.1 . . ?
C01N C01B C010 120.0(4) . . ?
C01N C01B H01B 120.0 . . ?
C010 C01B H01B 120.0 . . ?
C00F C01C H01C 109.5 . . ?
C00F C01C H01D 109.5 . . ?
H01C C01C H01D 109.5 . . ?
C00F C01C H01E 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C01N C01D C019 121.2(4) . . ?
C01N C01D H01F 119.4 . . ?
C019 C01D H01F 119.4 . . ?
C01I C01E C00V 119.0(4) . . ?
C01I C01E H01G 120.5 . . ?
C00V C01E H01G 120.5 . . ?
C01R C01F C00T 121.3(4) . . ?
C01R C01F H01H 119.3 . . ?
C00T C01F H01H 119.3 . . ?
C00Y C01G H01I 109.5 . . ?
C00Y C01G H01J 109.5 . . ?
H01I C01G H01J 109.5 . . ?
C00Y C01G H01K 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
C01O C01H C015 119.1(4) . . ?
C01O C01H H01L 120.4 . . ?
C015 C01H H01L 120.4 . . ?
C01K C01I C01E 121.0(4) . . ?
C01K C01I H01M 119.5 . . ?
C01E C01I H01M 119.5 . . ?
C015 C01J C01M 119.4(4) . . ?
C015 C01J H01N 120.3 . . ?
C01M C01J H01N 120.3 . . ?
C01I C01K C01L 119.4(4) . . ?
C01I C01K H01O 120.3 . . ?
C01L C01K H01O 120.3 . . ?
C01K C01L C018 121.1(4) . . ?
C01K C01L H01P 119.5 . . ?
C018 C01L H01P 119.5 . . ?
C01S C01M C01J 119.6(4) . . ?
C01S C01M H01Q 120.2 . . ?
C01J C01M H01Q 120.2 . . ?
C01D C01N C01B 119.8(4) . . ?
C01D C01N H01R 120.1 . . ?
C01B C01N H01R 120.1 . . ?
C01H C01O C01S 121.3(4) . . ?
C01H C01O H01S 119.4 . . ?
C01S C01O H01S 119.4 . . ?
Cl3 C01P Cl1 110.6(2) . . ?
Cl3 C01P Cl2 111.0(2) . . ?
Cl1 C01P Cl2 109.9(2) . . ?
Cl3 C01P H01T 108.4 . . ?
Cl1 C01P H01T 108.4 . . ?
Cl2 C01P H01T 108.4 . . ?
C016 C01Q C01R 120.2(4) . . ?
C016 C01Q H01U 119.9 . . ?
C01R C01Q H01U 119.9 . . ?
C01F C01R C01Q 119.2(4) . . ?
C01F C01R H01V 120.4 . . ?
C01Q C01R H01V 120.4 . . ?
C01M C01S C01O 119.9(4) . . ?
C01M C01S H01W 120.0 . . ?
C01O C01S H01W 120.0 . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Ir-ON
_database_code_depnum_ccdc_archive 'CCDC 1860053'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H36 Ir N3 O6'
_chemical_formula_sum            'C51 H36 Ir N3 O6'
_chemical_formula_weight         979.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8021(14)
_cell_length_b                   13.4779(14)
_cell_length_c                   13.5356(13)
_cell_angle_alpha                71.759(3)
_cell_angle_beta                 73.179(3)
_cell_angle_gamma                63.251(3)
_cell_volume                     1950.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4190
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.31

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.483
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15739
_diffrn_reflns_av_unetI/netI     0.1320
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.959
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6734
_reflns_number_gt                4729
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.5924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6734
_refine_ls_number_parameters     581
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1929(8) 0.2555(7) 1.0499(6) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.2998(8) 0.2689(7) 1.0110(7) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.3112(7) 0.3509(7) 0.9239(7) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.2183(7) 0.4210(7) 0.8668(7) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.1105(7) 0.4080(6) 0.9111(7) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.0965(7) 0.3258(7) 1.0012(7) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.0223 0.3188 1.0279 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2897(9) 0.0733(7) 1.1466(7) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.3988(8) 0.0830(7) 1.1144(7) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.5027(8) -0.0150(7) 1.1284(7) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.5784 -0.0109 1.1054 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4929(9) -0.1179(8) 1.1765(8) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.5631 -0.1841 1.1888 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3858(9) -0.1281(8) 1.2072(8) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.3823 -0.2004 1.2389 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2827(9) -0.0322(8) 1.1915(8) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.2079 -0.0381 1.2112 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4970(8) 0.3141(7) 0.9612(7) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.4876(8) 0.2302(7) 1.0493(7) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.5675(8) 0.1863(8) 1.1195(8) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.5612 0.1295 1.1810 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6551(9) 0.2262(9) 1.0986(9) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.7103 0.1957 1.1453 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6639(9) 0.3102(10) 1.0104(9) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.7251 0.3367 0.9965 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5827(8) 0.3559(8) 0.9416(8) 0.039(3) Uani 1 1 d . . . . .
H18 H 0.5867 0.4152 0.8820 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0137(7) 0.4808(7) 0.8521(7) 0.026(2) Uani 1 1 d . . . . .
C20 C -0.1029(8) 0.4856(7) 0.8827(7) 0.028(2) Uani 1 1 d . . . . .
H20 H -0.1251 0.4409 0.9481 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1839(8) 0.5549(7) 0.8176(8) 0.035(3) Uani 1 1 d . . . . .
H21 H -0.2631 0.5593 0.8383 0.042 Uiso 1 1 calc R U . . .
C22 C -0.1514(8) 0.6181(8) 0.7229(8) 0.041(3) Uani 1 1 d . . . . .
H22 H -0.2071 0.6658 0.6768 0.049 Uiso 1 1 calc R U . . .
C23 C -0.0358(8) 0.6110(8) 0.6954(8) 0.038(3) Uani 1 1 d . . . . .
H23 H -0.0125 0.6539 0.6292 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4435(9) 0.2404(8) 0.5282(8) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.3246(9) 0.2649(8) 0.5592(8) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.2905 0.2250 0.5407 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2541(7) 0.3472(8) 0.6172(8) 0.033(2) Uani 1 1 d D . . . .
C27 C 0.2984(8) 0.4088(7) 0.6491(7) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.4219(7) 0.3795(7) 0.6158(7) 0.023(2) Uani 1 1 d . . . . .
C29 C 0.4960(8) 0.2951(7) 0.5557(7) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.5789 0.2771 0.5351 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6119(8) 0.0765(8) 0.4786(8) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.6350(10) 0.0149(8) 0.5789(8) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.5775 0.0358 0.6395 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7409(11) -0.0763(8) 0.5902(9) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.7575 -0.1164 0.6591 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8241(10) -0.1111(9) 0.5035(9) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.8972 -0.1744 0.5127 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8002(9) -0.0533(8) 0.4040(9) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.8557 -0.0775 0.3436 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6940(10) 0.0409(8) 0.3924(8) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.6779 0.0814 0.3234 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4682(7) 0.4464(7) 0.6432(6) 0.025(2) Uani 1 1 d . . . . .
C43 C 0.5855(8) 0.4364(7) 0.6183(7) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.6445 0.3808 0.5804 0.037 Uiso 1 1 calc R U . . .
C44 C 0.6158(8) 0.5070(8) 0.6486(7) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.6953 0.5018 0.6296 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5304(8) 0.5856(8) 0.7066(8) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.5500 0.6336 0.7301 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4153(8) 0.5915(7) 0.7291(7) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.3555 0.6462 0.7675 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1433(9) 0.8362(8) 0.4658(8) 0.049(3) Uani 1 1 d . . . . .
H47A H 0.2190 0.8445 0.4347 0.074 Uiso 1 1 calc R U . . .
H47B H 0.0788 0.9115 0.4668 0.074 Uiso 1 1 calc R U . . .
H47C H 0.1289 0.7979 0.4235 0.074 Uiso 1 1 calc R U . . .
C48 C 0.1482(8) 0.7678(7) 0.5750(8) 0.031(2) Uani 1 1 d . . . . .
C49 C 0.1049(8) 0.8224(8) 0.6584(8) 0.031(2) Uani 1 1 d . . . . .
H49 H 0.0684 0.9030 0.6398 0.038 Uiso 1 1 calc R U . . .
C50 C 0.1072(7) 0.7763(7) 0.7652(8) 0.028(2) Uani 1 1 d . . . . .
C51 C 0.0585(8) 0.8583(8) 0.8392(8) 0.040(3) Uani 1 1 d . . . . .
H51A H -0.0274 0.8793 0.8617 0.061 Uiso 1 1 calc R U . . .
H51B H 0.0739 0.9268 0.8021 0.061 Uiso 1 1 calc R U . . .
H51C H 0.0974 0.8216 0.9013 0.061 Uiso 1 1 calc R U . . .
Ir1 Ir 0.21518(3) 0.53555(3) 0.72878(3) 0.02488(12) Uani 1 1 d . . . . .
N1 N 0.3951(6) 0.1941(6) 1.0649(6) 0.0287(18) Uani 1 1 d . . . . .
N2 N 0.0463(6) 0.5442(6) 0.7604(6) 0.0253(18) Uani 1 1 d . . . . .
N3 N 0.3835(6) 0.5240(6) 0.6995(6) 0.0232(18) Uani 1 1 d . . . . .
O1 O 0.1836(5) 0.1713(5) 1.1390(5) 0.0317(15) Uani 1 1 d . . . . .
O2 O 0.4200(5) 0.3626(5) 0.8879(5) 0.0299(15) Uani 1 1 d . . . . .
O3 O 0.5074(6) 0.1668(5) 0.4582(5) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.1934(5) 0.6588(5) 0.5833(5) 0.0288(15) Uani 1 1 d . . . . .
O6 O 0.1442(5) 0.6710(5) 0.8112(5) 0.0291(15) Uani 1 1 d . . . . .
O4A O 0.1328(8) 0.3792(13) 0.6272(17) 0.038(4) Uani 0.67(4) 1 d D U P A 1
C36A C 0.0823(11) 0.3069(14) 0.6981(16) 0.037(4) Uani 0.67(4) 1 d D U P A 1
C37A C 0.1378(18) 0.2232(16) 0.7770(14) 0.036(4) Uani 0.67(4) 1 d D U P A 1
H37A H 0.2152 0.2116 0.7820 0.044 Uiso 0.67(4) 1 calc R U P A 1
C38A C 0.082(2) 0.1546(19) 0.8502(14) 0.046(5) Uani 0.67(4) 1 d D U P A 1
H38A H 0.1211 0.0960 0.9042 0.056 Uiso 0.67(4) 1 calc R U P A 1
C39A C -0.032(2) 0.174(2) 0.8420(18) 0.049(5) Uani 0.67(4) 1 d D U P A 1
H39A H -0.0731 0.1322 0.8936 0.059 Uiso 0.67(4) 1 calc R U P A 1
C40A C -0.0856(17) 0.256(2) 0.759(2) 0.049(5) Uani 0.67(4) 1 d D U P A 1
H40A H -0.1613 0.2650 0.7513 0.059 Uiso 0.67(4) 1 calc R U P A 1
C41A C -0.0287(13) 0.3239(18) 0.685(2) 0.046(5) Uani 0.67(4) 1 d D U P A 1
H41A H -0.0651 0.3799 0.6287 0.055 Uiso 0.67(4) 1 calc R U P A 1
O4Z O 0.1337(15) 0.369(3) 0.654(3) 0.039(9) Uiso 0.33(4) 1 d D U P A 2
C36Z C 0.094(2) 0.288(3) 0.725(3) 0.041(8) Uiso 0.33(4) 1 d D U P A 2
C37Z C 0.166(3) 0.202(3) 0.793(3) 0.053(10) Uiso 0.33(4) 1 d D U P A 2
H37Z H 0.2423 0.1978 0.7911 0.064 Uiso 0.33(4) 1 calc R U P A 2
C38Z C 0.125(4) 0.122(3) 0.865(3) 0.061(10) Uiso 0.33(4) 1 d D U P A 2
H38Z H 0.1740 0.0610 0.9109 0.073 Uiso 0.33(4) 1 calc R U P A 2
C39Z C 0.010(4) 0.132(4) 0.868(3) 0.050(10) Uiso 0.33(4) 1 d D U P A 2
H39Z H -0.0192 0.0793 0.9188 0.060 Uiso 0.33(4) 1 calc R U P A 2
C40Z C -0.061(3) 0.218(4) 0.797(4) 0.046(9) Uiso 0.33(4) 1 d D U P A 2
H40Z H -0.1374 0.2229 0.7985 0.055 Uiso 0.33(4) 1 calc R U P A 2
C41Z C -0.018(3) 0.297(3) 0.725(3) 0.044(9) Uiso 0.33(4) 1 d D U P A 2
H41Z H -0.0651 0.3558 0.6757 0.052 Uiso 0.33(4) 1 calc R U P A 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
C1 C6 1.372(11) . ?
C1 C2 1.389(12) . ?
C1 O1 1.392(9) . ?
C2 C3 1.365(12) . ?
C2 N1 1.410(11) . ?
C3 O2 1.400(10) . ?
C3 C4 1.404(11) . ?
C4 C5 1.402(11) . ?
C4 Ir1 2.014(9) . ?
C5 C6 1.398(11) . ?
C5 C19 1.457(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(12) . ?
C7 C12 1.393(12) . ?
C7 O1 1.408(10) . ?
C8 C9 1.399(11) . ?
C8 N1 1.421(10) . ?
C9 C10 1.380(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.373(12) . ?
C13 C14 1.382(12) . ?
C13 O2 1.401(10) . ?
C14 C15 1.403(12) . ?
C14 N1 1.411(11) . ?
C15 C16 1.375(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N2 1.342(11) . ?
C19 C20 1.405(12) . ?
C20 C21 1.366(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 N2 1.370(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(13) . ?
C24 C29 1.377(12) . ?
C24 O3 1.400(10) . ?
C25 C26 1.376(12) . ?
C25 H25 0.9500 . ?
C26 O4A 1.389(11) . ?
C26 O4Z 1.397(16) . ?
C26 C27 1.411(12) . ?
C27 C28 1.412(12) . ?
C27 Ir1 2.016(9) . ?
C28 C29 1.421(11) . ?
C28 C42 1.456(12) . ?
C29 H29 0.9500 . ?
C30 C35 1.373(13) . ?
C30 O3 1.373(10) . ?
C30 C31 1.388(13) . ?
C31 C32 1.369(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C42 N3 1.361(10) . ?
C42 C43 1.392(12) . ?
C43 C44 1.376(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(12) . ?
C45 H45 0.9500 . ?
C46 N3 1.344(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.479(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O5 1.295(10) . ?
C48 C49 1.382(12) . ?
C49 C50 1.388(12) . ?
C49 H49 0.9500 . ?
C50 O6 1.280(10) . ?
C50 C51 1.524(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Ir1 N3 2.017(7) . ?
Ir1 N2 2.035(7) . ?
Ir1 O5 2.137(6) . ?
Ir1 O6 2.144(6) . ?
O4A C36A 1.382(12) . ?
C36A C37A 1.372(14) . ?
C36A C41A 1.388(13) . ?
C37A C38A 1.397(14) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.389(15) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.396(16) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.404(15) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
O4Z C36Z 1.387(15) . ?
C36Z C37Z 1.380(16) . ?
C36Z C41Z 1.382(16) . ?
C37Z C38Z 1.398(18) . ?
C37Z H37Z 0.9500 . ?
C38Z C39Z 1.395(19) . ?
C38Z H38Z 0.9500 . ?
C39Z C40Z 1.397(19) . ?
C39Z H39Z 0.9500 . ?
C40Z C41Z 1.400(18) . ?
C40Z H40Z 0.9500 . ?
C41Z H41Z 0.9500 . ?

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
C6 C1 C2 120.0(8) . . ?
C6 C1 O1 120.2(8) . . ?
C2 C1 O1 119.8(7) . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 N1 121.9(8) . . ?
C1 C2 N1 117.1(8) . . ?
C2 C3 O2 119.3(7) . . ?
C2 C3 C4 121.8(8) . . ?
O2 C3 C4 118.9(8) . . ?
C5 C4 C3 115.3(8) . . ?
C5 C4 Ir1 114.3(6) . . ?
C3 C4 Ir1 130.4(7) . . ?
C6 C5 C4 123.5(7) . . ?
C6 C5 C19 120.8(8) . . ?
C4 C5 C19 115.5(8) . . ?
C1 C6 C5 118.1(8) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C12 121.0(9) . . ?
C8 C7 O1 120.2(8) . . ?
C12 C7 O1 118.7(9) . . ?
C7 C8 C9 119.1(9) . . ?
C7 C8 N1 115.9(8) . . ?
C9 C8 N1 124.9(8) . . ?
C10 C9 C8 118.6(9) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 122.4(9) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 119.4(9) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 119.3(9) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 121.2(8) . . ?
C18 C13 O2 116.1(8) . . ?
C14 C13 O2 122.8(8) . . ?
C13 C14 C15 119.5(9) . . ?
C13 C14 N1 117.5(8) . . ?
C15 C14 N1 123.0(9) . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.8(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.9(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.3(10) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N2 C19 C20 121.0(8) . . ?
N2 C19 C5 113.3(8) . . ?
C20 C19 C5 125.7(9) . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(9) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 118.6(9) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N2 C23 C22 122.3(9) . . ?
N2 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C29 121.3(8) . . ?
C25 C24 O3 117.4(9) . . ?
C29 C24 O3 121.0(9) . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 O4A 114.8(11) . . ?
C25 C26 O4Z 121(2) . . ?
C25 C26 C27 123.3(8) . . ?
O4A C26 C27 121.1(11) . . ?
O4Z C26 C27 116(2) . . ?
C26 C27 C28 114.2(8) . . ?
C26 C27 Ir1 131.2(6) . . ?
C28 C27 Ir1 114.6(7) . . ?
C27 C28 C29 123.4(8) . . ?
C27 C28 C42 115.0(7) . . ?
C29 C28 C42 121.6(8) . . ?
C24 C29 C28 117.7(8) . . ?
C24 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C35 C30 O3 116.4(9) . . ?
C35 C30 C31 118.8(9) . . ?
O3 C30 C31 124.5(8) . . ?
C32 C31 C30 119.7(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.3(10) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.4(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.4(10) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 121.3(10) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
N3 C42 C43 120.4(8) . . ?
N3 C42 C28 113.0(8) . . ?
C43 C42 C28 126.6(8) . . ?
C44 C43 C42 120.0(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 117.3(9) . . ?
C44 C45 H45 121.4 . . ?
C46 C45 H45 121.4 . . ?
N3 C46 C45 123.7(9) . . ?
N3 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 C49 125.5(9) . . ?
O5 C48 C47 115.1(9) . . ?
C49 C48 C47 119.4(8) . . ?
C48 C49 C50 129.3(9) . . ?
C48 C49 H49 115.4 . . ?
C50 C49 H49 115.4 . . ?
O6 C50 C49 127.7(8) . . ?
O6 C50 C51 114.6(9) . . ?
C49 C50 C51 117.7(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 Ir1 C27 90.3(3) . . ?
C4 Ir1 N3 99.3(3) . . ?
C27 Ir1 N3 79.7(3) . . ?
C4 Ir1 N2 79.6(3) . . ?
C27 Ir1 N2 100.0(3) . . ?
N3 Ir1 N2 178.9(3) . . ?
C4 Ir1 O5 174.0(3) . . ?
C27 Ir1 O5 90.4(3) . . ?
N3 Ir1 O5 86.8(3) . . ?
N2 Ir1 O5 94.3(3) . . ?
C4 Ir1 O6 90.8(3) . . ?
C27 Ir1 O6 174.1(3) . . ?
N3 Ir1 O6 94.4(3) . . ?
N2 Ir1 O6 86.0(3) . . ?
O5 Ir1 O6 89.2(2) . . ?
C2 N1 C14 116.3(7) . . ?
C2 N1 C8 116.8(7) . . ?
C14 N1 C8 125.9(7) . . ?
C19 N2 C23 118.4(8) . . ?
C19 N2 Ir1 117.1(6) . . ?
C23 N2 Ir1 124.5(6) . . ?
C46 N3 C42 118.6(8) . . ?
C46 N3 Ir1 123.6(6) . . ?
C42 N3 Ir1 117.7(6) . . ?
C1 O1 C7 113.2(7) . . ?
C3 O2 C13 115.8(7) . . ?
C30 O3 C24 120.2(7) . . ?
C48 O5 Ir1 124.8(6) . . ?
C50 O6 Ir1 123.3(6) . . ?
C36A O4A C26 118.0(11) . . ?
C37A C36A O4A 122.3(10) . . ?
C37A C36A C41A 121.4(13) . . ?
O4A C36A C41A 116.2(11) . . ?
C36A C37A C38A 121.0(14) . . ?
C36A C37A H37A 119.5 . . ?
C38A C37A H37A 119.5 . . ?
C39A C38A C37A 118.3(15) . . ?
C39A C38A H38A 120.8 . . ?
C37A C38A H38A 120.8 . . ?
C38A C39A C40A 120.6(14) . . ?
C38A C39A H39A 119.7 . . ?
C40A C39A H39A 119.7 . . ?
C39A C40A C41A 120.4(14) . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A H40A 119.8 . . ?
C36A C41A C40A 118.1(15) . . ?
C36A C41A H41A 121.0 . . ?
C40A C41A H41A 121.0 . . ?
C36Z O4Z C26 122.8(18) . . ?
C37Z C36Z C41Z 121.8(19) . . ?
C37Z C36Z O4Z 119.8(14) . . ?
C41Z C36Z O4Z 118.4(14) . . ?
C36Z C37Z C38Z 120(2) . . ?
C36Z C37Z H37Z 120.2 . . ?
C38Z C37Z H37Z 120.2 . . ?
C39Z C38Z C37Z 119(2) . . ?
C39Z C38Z H38Z 120.4 . . ?
C37Z C38Z H38Z 120.4 . . ?
C38Z C39Z C40Z 121(2) . . ?
C38Z C39Z H39Z 119.7 . . ?
C40Z C39Z H39Z 119.7 . . ?
C39Z C40Z C41Z 120(2) . . ?
C39Z C40Z H40Z 120.2 . . ?
C41Z C40Z H40Z 120.2 . . ?
C36Z C41Z C40Z 119(2) . . ?
C36Z C41Z H41Z 120.4 . . ?
C40Z C41Z H41Z 120.4 . . ?

_refine_diff_density_max         1.945
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_Ir-BB-DMAP
_database_code_depnum_ccdc_archive 'CCDC 1860055'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H55 B2 Ir N6 O6'
_chemical_formula_weight         1229.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7138(5)
_cell_length_b                   25.8579(4)
_cell_length_c                   16.5041(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.462(3)
_cell_angle_gamma                90
_cell_volume                     6936.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9227
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.25

_exptl_crystal_description       orange
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.973
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84639
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         27.923
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16178
_reflns_number_gt                12057
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16178
_refine_ls_number_parameters     727
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
B1 B 0.4351(2) 0.17202(16) 0.3027(2) 0.0563(9) Uani 1 1 d . . . . .
B2 B 0.44293(17) 0.24440(12) 0.69496(18) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.62637(18) 0.02808(11) 0.71366(16) 0.0496(7) Uani 1 1 d . . . . .
H1 H 0.679253 0.035076 0.744626 0.060 Uiso 1 1 calc R U . . .
C2 C 0.57963(18) -0.00858(11) 0.74146(18) 0.0520(7) Uani 1 1 d . . . . .
H2 H 0.601379 -0.027039 0.789949 0.062 Uiso 1 1 calc R U . . .
C3 C 0.49897(18) -0.01802(11) 0.69631(18) 0.0522(7) Uani 1 1 d . . . . .
H3 H 0.465736 -0.041728 0.715380 0.063 Uiso 1 1 calc R U . . .
C4 C 0.46969(17) 0.00892(11) 0.62224(17) 0.0494(7) Uani 1 1 d . . . . .
H4 H 0.417577 0.001848 0.589504 0.059 Uiso 1 1 calc R U . . .
C5 C 0.51847(16) 0.04628(11) 0.59752(17) 0.0472(7) Uani 1 1 d . . . . .
C6 C 0.49875(16) 0.07691(11) 0.52144(16) 0.0453(6) Uani 1 1 d . . . . .
C7 C 0.41733(16) 0.07336(11) 0.46952(17) 0.0476(7) Uani 1 1 d . . . . .
H7 H 0.377993 0.050934 0.481205 0.057 Uiso 1 1 calc R U . . .
C8 C 0.40168(16) 0.10488(11) 0.40237(18) 0.0472(7) Uani 1 1 d . . . . .
C9 C 0.45991(17) 0.13647(12) 0.38150(17) 0.0523(7) Uani 1 1 d . . . . .
C10 C 0.53773(16) 0.13375(11) 0.42939(16) 0.0464(6) Uani 1 1 d . . . . .
C11 C 0.55963(16) 0.10501(10) 0.50321(17) 0.0452(6) Uani 1 1 d . . . . .
C12 C 0.31393(18) 0.11085(12) 0.26650(19) 0.0568(8) Uani 1 1 d . . . . .
C13 C 0.24393(19) 0.08321(12) 0.2194(2) 0.0639(9) Uani 1 1 d . . . . .
H13 H 0.207594 0.064560 0.243125 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2368(2) 0.08783(13) 0.1314(2) 0.0694(10) Uani 1 1 d . . . . .
H14 H 0.192806 0.072094 0.094751 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2960(2) 0.11620(13) 0.0985(2) 0.0738(11) Uani 1 1 d . . . . .
H15 H 0.292892 0.117064 0.041470 0.089 Uiso 1 1 calc R U . . .
C16 C 0.3539(2) 0.14053(13) 0.15021(19) 0.0636(9) Uani 1 1 d . . . . .
H16 H 0.391104 0.159413 0.127994 0.076 Uiso 1 1 calc R U . . .
C17 C 0.36501(17) 0.14066(13) 0.23669(18) 0.0568(8) Uani 1 1 d . . . . .
C18 C 0.5117(2) 0.19450(14) 0.28152(19) 0.0662(9) Uani 1 1 d . . . . .
C19 C 0.5113(2) 0.22602(15) 0.2091(2) 0.0725(10) Uani 1 1 d . . . . .
H19A H 0.472393 0.253767 0.209904 0.087 Uiso 1 1 calc R U . . .
H19B H 0.487516 0.204804 0.161020 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5843(2) 0.25021(15) 0.1913(2) 0.0757(10) Uani 1 1 d . . . . .
H20A H 0.589620 0.238640 0.136883 0.091 Uiso 1 1 calc R U . . .
H20B H 0.575747 0.287332 0.188134 0.091 Uiso 1 1 calc R U . . .
C21 C 0.6612(2) 0.23983(15) 0.2512(2) 0.0781(10) Uani 1 1 d . . . . .
H21 H 0.710031 0.252737 0.241371 0.094 Uiso 1 1 calc R U . . .
C22 C 0.6635(2) 0.21015(14) 0.3249(2) 0.0714(9) Uani 1 1 d . . . . .
H22 H 0.712102 0.206156 0.365438 0.086 Uiso 1 1 calc R U . . .
C23 C 0.58990(18) 0.18728(14) 0.33416(18) 0.0613(8) Uani 1 1 d . . . . .
C24 C 0.42374(18) 0.24949(11) 0.40059(17) 0.0541(7) Uani 1 1 d . . . . .
H24 H 0.475039 0.238200 0.430279 0.065 Uiso 1 1 calc R U . . .
C25 C 0.39067(17) 0.29214(12) 0.42890(18) 0.0550(8) Uani 1 1 d . . . . .
H25 H 0.418377 0.307802 0.478190 0.066 Uiso 1 1 calc R U . . .
C26 C 0.31379(19) 0.31317(12) 0.38376(19) 0.0563(8) Uani 1 1 d . . . . .
C27 C 0.27679(18) 0.28220(11) 0.31410(18) 0.0557(8) Uani 1 1 d . . . . .
H27 H 0.224690 0.291354 0.283465 0.067 Uiso 1 1 calc DR U . . .
C28 C 0.31351(17) 0.23976(12) 0.28966(17) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.286735 0.222185 0.241858 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3216(3) 0.38190(13) 0.4833(2) 0.0805(11) Uani 1 1 d . . . . .
H29A H 0.320951 0.362531 0.532786 0.121 Uiso 1 1 calc R U . . .
H29B H 0.293641 0.414208 0.484590 0.121 Uiso 1 1 calc R U . . .
H29C H 0.377537 0.388386 0.480737 0.121 Uiso 1 1 calc R U . . .
C30 C 0.1948(2) 0.37071(13) 0.3672(2) 0.0647(8) Uani 1 1 d . . . . .
H30A H 0.186746 0.405838 0.382398 0.097 Uiso 1 1 calc R U . . .
H30B H 0.154647 0.348923 0.383297 0.097 Uiso 1 1 calc R U . . .
H30C H 0.188835 0.368545 0.308028 0.097 Uiso 1 1 calc DR U . . .
C31 C 0.80025(17) 0.13912(12) 0.51346(18) 0.0524(7) Uani 1 1 d . . . . .
H31 H 0.806332 0.103962 0.504598 0.063 Uiso 1 1 calc R U . . .
C32 C 0.85631(18) 0.17319(13) 0.49295(18) 0.0590(8) Uani 1 1 d . . . . .
H32 H 0.899659 0.160880 0.471856 0.071 Uiso 1 1 calc R U . . .
C33 C 0.84723(18) 0.22623(13) 0.50423(18) 0.0594(8) Uani 1 1 d . . . . .
H33 H 0.884824 0.249626 0.491641 0.071 Uiso 1 1 calc R U . . .
C34 C 0.77722(18) 0.24440(13) 0.53633(19) 0.0591(8) Uani 1 1 d . . . . .
H34 H 0.767756 0.279359 0.543469 0.071 Uiso 1 1 calc R U . . .
C35 C 0.72632(17) 0.20649(12) 0.55527(17) 0.0484(7) Uani 1 1 d . . . . .
C36 C 0.65577(15) 0.21747(11) 0.59234(15) 0.0444(6) Uani 1 1 d . . . . .
C37 C 0.62715(17) 0.26849(11) 0.59474(17) 0.0491(7) Uani 1 1 d . . . . .
H37 H 0.652016 0.296189 0.574282 0.059 Uiso 1 1 calc R U . . .
C38 C 0.56119(15) 0.27499(10) 0.62861(16) 0.0426(6) Uani 1 1 d . . . . .
C39 C 0.52230(14) 0.23449(10) 0.66068(15) 0.0383(6) Uani 1 1 d . . . . .
C40 C 0.55716(14) 0.18598(10) 0.65992(15) 0.0390(6) Uani 1 1 d . . . . .
C41 C 0.62261(14) 0.17316(10) 0.62164(15) 0.0390(6) Uani 1 1 d . . . . .
C42 C 0.49005(16) 0.34050(11) 0.68589(17) 0.0472(6) Uani 1 1 d . . . . .
C43 C 0.4943(2) 0.39368(11) 0.6967(2) 0.0566(8) Uani 1 1 d . . . . .
H43 H 0.520612 0.414972 0.665616 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4581(2) 0.41240(13) 0.7551(2) 0.0614(8) Uani 1 1 d . . . . .
H44 H 0.462285 0.447604 0.766857 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4122(2) 0.37993(12) 0.8009(2) 0.0604(8) Uani 1 1 d . . . . .
H45 H 0.387422 0.394245 0.840572 0.073 Uiso 1 1 calc R U . . .
C46 C 0.40614(18) 0.32534(11) 0.78340(17) 0.0529(7) Uani 1 1 d . . . . .
H46 H 0.376530 0.303950 0.811079 0.063 Uiso 1 1 calc R U . . .
C47 C 0.44561(16) 0.30465(10) 0.72382(16) 0.0442(6) Uani 1 1 d . . . . .
C48 C 0.43567(14) 0.19875(10) 0.75709(15) 0.0404(6) Uani 1 1 d . . . . .
C49 C 0.38482(17) 0.19871(11) 0.81435(17) 0.0484(6) Uani 1 1 d . . . . .
H49 H 0.354136 0.228131 0.818835 0.058 Uiso 1 1 calc R U . . .
C50 C 0.37898(19) 0.15648(11) 0.8640(2) 0.0586(8) Uani 1 1 d . . . . .
H50 H 0.344279 0.158049 0.900594 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4242(2) 0.11160(11) 0.8603(2) 0.0616(8) Uani 1 1 d . . . . .
H51 H 0.423314 0.084208 0.896619 0.074 Uiso 1 1 calc R U . . .
C52 C 0.47277(19) 0.10894(11) 0.7979(2) 0.0546(7) Uani 1 1 d . . . . .
H52 H 0.499665 0.078672 0.789276 0.066 Uiso 1 1 calc R U . . .
C53 C 0.47747(15) 0.15244(10) 0.75254(15) 0.0424(6) Uani 1 1 d . . . . .
C54 C 0.29572(15) 0.27043(11) 0.60783(17) 0.0497(7) Uani 1 1 d . . . . .
H54 H 0.299234 0.299011 0.642685 0.060 Uiso 1 1 calc R U . . .
C55 C 0.22433(16) 0.26246(11) 0.54974(17) 0.0541(7) Uani 1 1 d . . . . .
H55 H 0.179480 0.284102 0.547800 0.065 Uiso 1 1 calc DR U . . .
C56 C 0.21851(16) 0.22167(11) 0.49296(17) 0.0506(7) Uani 1 1 d . . . . .
C57 C 0.28778(16) 0.18951(11) 0.50129(17) 0.0508(7) Uani 1 1 d . . . . .
H57 H 0.286956 0.161874 0.465051 0.061 Uiso 1 1 calc R U . . .
C58 C 0.35640(15) 0.19913(11) 0.56304(16) 0.0463(6) Uani 1 1 d . . . . .
H58 H 0.401483 0.177296 0.567834 0.056 Uiso 1 1 calc R U . . .
C59 C 0.07481(17) 0.24472(12) 0.42761(19) 0.0647(9) Uani 1 1 d . . . . .
H59A H 0.049371 0.235950 0.472279 0.097 Uiso 1 1 calc R U . . .
H59B H 0.036984 0.238162 0.375222 0.097 Uiso 1 1 calc R U . . .
H59C H 0.089539 0.280675 0.431279 0.097 Uiso 1 1 calc DR U . . .
C60 C 0.1432(2) 0.17358(13) 0.3740(2) 0.0694(9) Uani 1 1 d . . . . .
H60A H 0.172962 0.183524 0.333244 0.104 Uiso 1 1 calc R U . . .
H60B H 0.086427 0.167973 0.346980 0.104 Uiso 1 1 calc R U . . .
H60C H 0.166156 0.142278 0.400933 0.104 Uiso 1 1 calc R U . . .
C61 C 0.7996(2) -0.03326(13) 0.5358(3) 0.0799(11) Uani 1 1 d . . . . .
H61A H 0.751022 -0.054114 0.519347 0.120 Uiso 1 1 calc R U . . .
H61B H 0.841203 -0.052284 0.574160 0.120 Uiso 1 1 calc R U . . .
H61C H 0.819492 -0.024397 0.487455 0.120 Uiso 1 1 calc R U . . .
C62 C 0.77939(18) 0.01558(12) 0.5772(2) 0.0607(8) Uani 1 1 d . . . . .
C63 C 0.83629(19) 0.03022(12) 0.6518(2) 0.0641(8) Uani 1 1 d . . . . .
H63 H 0.882938 0.009696 0.668317 0.077 Uiso 1 1 calc R U . . .
C64 C 0.82952(18) 0.07197(12) 0.70274(18) 0.0560(8) Uani 1 1 d . . . . .
C65 C 0.8985(2) 0.08214(15) 0.7800(2) 0.0768(11) Uani 1 1 d . . . . .
H65A H 0.889107 0.114711 0.804134 0.115 Uiso 1 1 calc R U . . .
H65B H 0.950314 0.083090 0.764396 0.115 Uiso 1 1 calc R U . . .
H65C H 0.899236 0.055024 0.819869 0.115 Uiso 1 1 calc R U . . .
Ir1 Ir 0.66547(2) 0.10589(2) 0.59239(2) 0.04473(5) Uani 1 1 d . . . . .
N1 N 0.59575(13) 0.05496(8) 0.63974(14) 0.0454(5) Uani 1 1 d . . . . .
N2 N 0.73729(13) 0.15470(10) 0.54568(14) 0.0496(6) Uani 1 1 d . . . . .
N3 N 0.38630(14) 0.22268(9) 0.33190(14) 0.0521(6) Uani 1 1 d . . . . .
N4 N 0.28103(16) 0.35296(10) 0.41158(15) 0.0574(6) Uani 1 1 d . . . . .
N5 N 0.36193(12) 0.23882(8) 0.61746(13) 0.0436(5) Uani 1 1 d . . . . .
N6 N 0.14891(14) 0.21324(9) 0.43381(14) 0.0550(6) Uani 1 1 d . . . . .
O1 O 0.60207(11) 0.16077(8) 0.40652(11) 0.0577(5) Uani 1 1 d . . . . .
O2 O 0.32074(12) 0.10325(7) 0.35366(13) 0.0569(5) Uani 1 1 d . . . . .
O3 O 0.53157(11) 0.32536(7) 0.62827(12) 0.0507(5) Uani 1 1 d . . . . .
O4 O 0.52677(10) 0.14511(7) 0.69815(11) 0.0456(4) Uani 1 1 d . . . . .
O5 O 0.71303(12) 0.03855(8) 0.54664(13) 0.0579(5) Uani 1 1 d . . . . .
O6 O 0.76938(11) 0.10455(7) 0.69570(12) 0.0500(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C18 1.518(5) . ?
B1 C9 1.567(5) . ?
B1 C17 1.620(4) . ?
B1 N3 1.672(4) . ?
B2 C39 1.579(4) . ?
B2 C48 1.587(4) . ?
B2 C47 1.627(4) . ?
B2 N5 1.638(3) . ?
C1 C2 1.373(4) . ?
C1 N1 1.394(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(3) . ?
C5 C6 1.456(4) . ?
C6 C11 1.340(4) . ?
C6 C7 1.432(3) . ?
C7 C8 1.351(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(4) . ?
C8 O2 1.404(3) . ?
C9 C10 1.357(4) . ?
C10 C11 1.401(4) . ?
C10 O1 1.406(3) . ?
C11 Ir1 2.021(3) . ?
C12 C17 1.327(4) . ?
C12 O2 1.430(4) . ?
C12 C13 1.435(4) . ?
C13 C14 1.435(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.436(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.295(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9300 . ?
C18 C23 1.404(4) . ?
C18 C19 1.446(4) . ?
C19 C20 1.461(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.452(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.433(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(4) . ?
C22 H22 0.9300 . ?
C23 O1 1.351(3) . ?
C24 N3 1.352(3) . ?
C24 C25 1.364(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.434(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.299(4) . ?
C26 C27 1.419(4) . ?
C27 C28 1.363(4) . ?
C27 H27 0.9300 . ?
C28 N3 1.329(3) . ?
C28 H28 0.9300 . ?
C29 N4 1.431(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N4 1.527(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N2 1.347(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.469(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9300 . ?
C35 N2 1.366(4) . ?
C35 C36 1.477(4) . ?
C36 C41 1.407(4) . ?
C36 C37 1.407(4) . ?
C37 C38 1.358(4) . ?
C37 H37 0.9300 . ?
C38 O3 1.393(3) . ?
C38 C39 1.400(4) . ?
C39 C40 1.384(3) . ?
C40 O4 1.386(3) . ?
C40 C41 1.424(3) . ?
C41 Ir1 1.983(2) . ?
C42 O3 1.359(3) . ?
C42 C43 1.386(4) . ?
C42 C47 1.421(4) . ?
C43 C44 1.342(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.460(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.440(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.411(4) . ?
C46 H46 0.9300 . ?
C48 C53 1.397(4) . ?
C48 C49 1.410(4) . ?
C49 C50 1.383(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.454(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.364(4) . ?
C52 H52 0.9300 . ?
C53 O4 1.366(3) . ?
C54 N5 1.355(3) . ?
C54 C55 1.361(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(4) . ?
C55 H55 0.9300 . ?
C56 N6 1.351(3) . ?
C56 C57 1.406(4) . ?
C57 C58 1.368(3) . ?
C57 H57 0.9300 . ?
C58 N5 1.353(3) . ?
C58 H58 0.9300 . ?
C59 N6 1.466(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 N6 1.412(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.511(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O5 1.256(3) . ?
C62 C63 1.421(4) . ?
C63 C64 1.388(4) . ?
C63 H63 0.9300 . ?
C64 O6 1.296(3) . ?
C64 C65 1.529(4) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
Ir1 N2 2.015(2) . ?
Ir1 N1 2.031(2) . ?
Ir1 O5 2.1245(19) . ?
Ir1 O6 2.1321(18) . ?

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
C18 B1 C9 110.0(3) . . ?
C18 B1 C17 123.6(3) . . ?
C9 B1 C17 105.9(3) . . ?
C18 B1 N3 105.1(3) . . ?
C9 B1 N3 105.8(2) . . ?
C17 B1 N3 105.1(2) . . ?
C39 B2 C48 107.9(2) . . ?
C39 B2 C47 107.0(2) . . ?
C48 B2 C47 121.6(2) . . ?
C39 B2 N5 108.4(2) . . ?
C48 B2 N5 105.4(2) . . ?
C47 B2 N5 105.9(2) . . ?
C2 C1 N1 121.0(3) . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 110.8(2) . . ?
C4 C5 C6 127.1(2) . . ?
C11 C6 C7 124.4(3) . . ?
C11 C6 C5 117.2(2) . . ?
C7 C6 C5 118.3(3) . . ?
C8 C7 C6 115.3(3) . . ?
C8 C7 H7 122.3 . . ?
C6 C7 H7 122.3 . . ?
C7 C8 C9 123.4(2) . . ?
C7 C8 O2 115.4(3) . . ?
C9 C8 O2 121.2(3) . . ?
C10 C9 C8 117.5(3) . . ?
C10 C9 B1 123.1(3) . . ?
C8 C9 B1 119.4(2) . . ?
C9 C10 C11 123.7(3) . . ?
C9 C10 O1 120.5(3) . . ?
C11 C10 O1 115.8(2) . . ?
C6 C11 C10 115.1(2) . . ?
C6 C11 Ir1 115.1(2) . . ?
C10 C11 Ir1 129.4(2) . . ?
C17 C12 O2 123.1(2) . . ?
C17 C12 C13 127.0(3) . . ?
O2 C12 C13 109.9(3) . . ?
C14 C13 C12 111.8(3) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 H13 124.1 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 125.2(4) . . ?
C15 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
C12 C17 C16 115.7(3) . . ?
C12 C17 B1 117.9(3) . . ?
C16 C17 B1 126.3(3) . . ?
C23 C18 C19 114.3(3) . . ?
C23 C18 B1 121.3(3) . . ?
C19 C18 B1 124.4(3) . . ?
C18 C19 C20 124.4(3) . . ?
C18 C19 H19A 106.2 . . ?
C20 C19 H19A 106.2 . . ?
C18 C19 H19B 106.2 . . ?
C20 C19 H19B 106.2 . . ?
H19A C19 H19B 106.4 . . ?
C21 C20 C19 115.6(3) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
O1 C23 C18 122.8(3) . . ?
O1 C23 C22 110.7(2) . . ?
C18 C23 C22 126.2(3) . . ?
N3 C24 C25 123.8(3) . . ?
N3 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N4 C26 C27 126.4(3) . . ?
N4 C26 C25 121.2(3) . . ?
C27 C26 C25 112.1(3) . . ?
C28 C27 C26 123.5(3) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N3 C28 C27 122.2(3) . . ?
N3 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 122.8(3) . . ?
N2 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 H34 122.0 . . ?
C33 C34 H34 122.0 . . ?
N2 C35 C34 124.3(3) . . ?
N2 C35 C36 112.2(2) . . ?
C34 C35 C36 123.4(3) . . ?
C41 C36 C37 126.2(2) . . ?
C41 C36 C35 113.7(2) . . ?
C37 C36 C35 120.1(2) . . ?
C38 C37 C36 116.2(2) . . ?
C38 C37 H37 121.9 . . ?
C36 C37 H37 121.9 . . ?
C37 C38 O3 115.9(2) . . ?
C37 C38 C39 123.8(2) . . ?
O3 C38 C39 120.3(2) . . ?
C40 C39 C38 116.2(2) . . ?
C40 C39 B2 122.7(2) . . ?
C38 C39 B2 121.1(2) . . ?
O4 C40 C39 119.1(2) . . ?
O4 C40 C41 115.2(2) . . ?
C39 C40 C41 125.7(2) . . ?
C36 C41 C40 111.6(2) . . ?
C36 C41 Ir1 115.92(18) . . ?
C40 C41 Ir1 132.1(2) . . ?
O3 C42 C43 110.9(3) . . ?
O3 C42 C47 121.7(2) . . ?
C43 C42 C47 127.4(3) . . ?
C44 C43 C42 115.6(3) . . ?
C44 C43 H43 122.2 . . ?
C42 C43 H43 122.2 . . ?
C43 C44 C45 122.9(3) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C42 115.9(3) . . ?
C46 C47 B2 125.6(3) . . ?
C42 C47 B2 118.5(2) . . ?
C53 C48 C49 115.0(2) . . ?
C53 C48 B2 119.2(2) . . ?
C49 C48 B2 125.6(2) . . ?
C50 C49 C48 122.3(3) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 117.9(3) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C53 C52 C51 117.6(3) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
O4 C53 C52 111.5(2) . . ?
O4 C53 C48 122.7(2) . . ?
C52 C53 C48 125.7(3) . . ?
N5 C54 C55 123.3(3) . . ?
N5 C54 H54 118.3 . . ?
C55 C54 H54 118.3 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
N6 C56 C55 121.3(3) . . ?
N6 C56 C57 121.8(3) . . ?
C55 C56 C57 116.9(2) . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
N5 C58 C57 123.2(3) . . ?
N5 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O5 C62 C63 124.9(3) . . ?
O5 C62 C61 118.9(3) . . ?
C63 C62 C61 116.1(3) . . ?
C64 C63 C62 126.8(3) . . ?
C64 C63 H63 116.6 . . ?
C62 C63 H63 116.6 . . ?
O6 C64 C63 128.5(3) . . ?
O6 C64 C65 112.4(3) . . ?
C63 C64 C65 119.1(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 Ir1 N2 79.91(10) . . ?
C41 Ir1 C11 83.26(10) . . ?
N2 Ir1 C11 103.11(10) . . ?
C41 Ir1 N1 101.71(9) . . ?
N2 Ir1 N1 178.23(8) . . ?
C11 Ir1 N1 77.86(10) . . ?
C41 Ir1 O5 172.60(9) . . ?
N2 Ir1 O5 94.12(9) . . ?
C11 Ir1 O5 93.93(9) . . ?
N1 Ir1 O5 84.32(8) . . ?
C41 Ir1 O6 95.32(8) . . ?
N2 Ir1 O6 82.48(8) . . ?
C11 Ir1 O6 173.84(9) . . ?
N1 Ir1 O6 96.62(8) . . ?
O5 Ir1 O6 88.19(7) . . ?
C5 N1 C1 119.1(3) . . ?
C5 N1 Ir1 118.67(19) . . ?
C1 N1 Ir1 122.24(18) . . ?
C31 N2 C35 118.5(3) . . ?
C31 N2 Ir1 123.6(2) . . ?
C35 N2 Ir1 117.51(19) . . ?
C28 N3 C24 117.3(3) . . ?
C28 N3 B1 123.9(2) . . ?
C24 N3 B1 118.8(2) . . ?
C26 N4 C29 123.3(3) . . ?
C26 N4 C30 119.8(3) . . ?
C29 N4 C30 116.9(3) . . ?
C58 N5 C54 116.9(2) . . ?
C58 N5 B2 120.1(2) . . ?
C54 N5 B2 122.8(2) . . ?
C56 N6 C60 122.0(3) . . ?
C56 N6 C59 122.2(2) . . ?
C60 N6 C59 115.8(2) . . ?
C23 O1 C10 121.5(2) . . ?
C8 O2 C12 114.3(2) . . ?
C42 O3 C38 120.4(2) . . ?
C53 O4 C40 122.3(2) . . ?
C62 O5 Ir1 127.85(19) . . ?
C64 O6 Ir1 123.55(17) . . ?

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
N1 C1 C2 C3 -2.0(4) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . . ?
C3 C4 C5 N1 4.8(4) . . . . ?
C3 C4 C5 C6 178.2(2) . . . . ?
N1 C5 C6 C11 4.3(3) . . . . ?
C4 C5 C6 C11 -169.7(3) . . . . ?
N1 C5 C6 C7 -178.4(2) . . . . ?
C4 C5 C6 C7 7.6(4) . . . . ?
C11 C6 C7 C8 -6.4(4) . . . . ?
C5 C6 C7 C8 176.5(2) . . . . ?
C6 C7 C8 C9 3.3(4) . . . . ?
C6 C7 C8 O2 -177.0(2) . . . . ?
C7 C8 C9 C10 3.0(4) . . . . ?
O2 C8 C9 C10 -176.6(2) . . . . ?
C7 C8 C9 B1 -179.4(3) . . . . ?
O2 C8 C9 B1 1.0(4) . . . . ?
C18 B1 C9 C10 9.4(4) . . . . ?
C17 B1 C9 C10 145.1(3) . . . . ?
N3 B1 C9 C10 -103.6(3) . . . . ?
C18 B1 C9 C8 -168.1(3) . . . . ?
C17 B1 C9 C8 -32.4(4) . . . . ?
N3 B1 C9 C8 78.9(3) . . . . ?
C8 C9 C10 C11 -7.1(4) . . . . ?
B1 C9 C10 C11 175.3(3) . . . . ?
C8 C9 C10 O1 173.2(2) . . . . ?
B1 C9 C10 O1 -4.4(4) . . . . ?
C7 C6 C11 C10 2.8(4) . . . . ?
C5 C6 C11 C10 179.9(2) . . . . ?
C7 C6 C11 Ir1 176.2(2) . . . . ?
C5 C6 C11 Ir1 -6.7(3) . . . . ?
C9 C10 C11 C6 4.3(4) . . . . ?
O1 C10 C11 C6 -176.0(2) . . . . ?
C9 C10 C11 Ir1 -168.0(2) . . . . ?
O1 C10 C11 Ir1 11.7(4) . . . . ?
C17 C12 C13 C14 4.5(4) . . . . ?
O2 C12 C13 C14 -177.4(2) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C13 C14 C15 C16 -4.3(5) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
O2 C12 C17 C16 174.9(2) . . . . ?
C13 C12 C17 C16 -7.1(5) . . . . ?
O2 C12 C17 B1 -3.3(4) . . . . ?
C13 C12 C17 B1 174.6(3) . . . . ?
C15 C16 C17 C12 3.9(5) . . . . ?
C15 C16 C17 B1 -178.1(3) . . . . ?
C18 B1 C17 C12 161.5(3) . . . . ?
C9 B1 C17 C12 33.5(4) . . . . ?
N3 B1 C17 C12 -78.3(3) . . . . ?
C18 B1 C17 C16 -16.5(5) . . . . ?
C9 B1 C17 C16 -144.5(3) . . . . ?
N3 B1 C17 C16 103.7(3) . . . . ?
C9 B1 C18 C23 -6.8(5) . . . . ?
C17 B1 C18 C23 -133.1(4) . . . . ?
N3 B1 C18 C23 106.7(4) . . . . ?
C9 B1 C18 C19 175.5(3) . . . . ?
C17 B1 C18 C19 49.2(5) . . . . ?
N3 B1 C18 C19 -71.0(4) . . . . ?
C23 C18 C19 C20 -1.7(6) . . . . ?
B1 C18 C19 C20 176.2(4) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C19 C20 C21 C22 -3.4(6) . . . . ?
C20 C21 C22 C23 5.7(6) . . . . ?
C19 C18 C23 O1 177.2(3) . . . . ?
B1 C18 C23 O1 -0.7(5) . . . . ?
C19 C18 C23 C22 4.3(5) . . . . ?
B1 C18 C23 C22 -173.6(3) . . . . ?
C21 C22 C23 O1 -180.0(3) . . . . ?
C21 C22 C23 C18 -6.4(6) . . . . ?
N3 C24 C25 C26 -3.2(5) . . . . ?
C24 C25 C26 N4 178.2(3) . . . . ?
C24 C25 C26 C27 4.9(4) . . . . ?
N4 C26 C27 C28 -177.7(3) . . . . ?
C25 C26 C27 C28 -4.8(4) . . . . ?
C26 C27 C28 N3 2.9(5) . . . . ?
N2 C31 C32 C33 -1.3(4) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 N2 -0.2(4) . . . . ?
C33 C34 C35 C36 176.6(2) . . . . ?
N2 C35 C36 C41 9.2(3) . . . . ?
C34 C35 C36 C41 -168.0(3) . . . . ?
N2 C35 C36 C37 -169.9(2) . . . . ?
C34 C35 C36 C37 12.9(4) . . . . ?
C41 C36 C37 C38 -0.1(4) . . . . ?
C35 C36 C37 C38 178.9(2) . . . . ?
C36 C37 C38 O3 -178.0(2) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C38 C39 C40 2.9(4) . . . . ?
O3 C38 C39 C40 -178.7(2) . . . . ?
C37 C38 C39 B2 -176.8(2) . . . . ?
O3 C38 C39 B2 1.6(3) . . . . ?
C48 B2 C39 C40 22.6(3) . . . . ?
C47 B2 C39 C40 155.1(2) . . . . ?
N5 B2 C39 C40 -91.1(3) . . . . ?
C48 B2 C39 C38 -157.8(2) . . . . ?
C47 B2 C39 C38 -25.3(3) . . . . ?
N5 B2 C39 C38 88.5(3) . . . . ?
C38 C39 C40 O4 173.7(2) . . . . ?
B2 C39 C40 O4 -6.7(3) . . . . ?
C38 C39 C40 C41 -7.2(4) . . . . ?
B2 C39 C40 C41 172.4(2) . . . . ?
C37 C36 C41 C40 -3.4(4) . . . . ?
C35 C36 C41 C40 177.5(2) . . . . ?
C37 C36 C41 Ir1 170.3(2) . . . . ?
C35 C36 C41 Ir1 -8.7(3) . . . . ?
O4 C40 C41 C36 -173.6(2) . . . . ?
C39 C40 C41 C36 7.3(3) . . . . ?
O4 C40 C41 Ir1 14.0(3) . . . . ?
C39 C40 C41 Ir1 -165.1(2) . . . . ?
O3 C42 C43 C44 -177.3(3) . . . . ?
C47 C42 C43 C44 6.2(5) . . . . ?
C42 C43 C44 C45 -3.9(5) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C45 C46 C47 1.1(4) . . . . ?
C45 C46 C47 C42 0.8(4) . . . . ?
C45 C46 C47 B2 -178.3(3) . . . . ?
O3 C42 C47 C46 179.2(2) . . . . ?
C43 C42 C47 C46 -4.7(4) . . . . ?
O3 C42 C47 B2 -1.7(4) . . . . ?
C43 C42 C47 B2 174.4(3) . . . . ?
C39 B2 C47 C46 -155.7(2) . . . . ?
C48 B2 C47 C46 -31.3(4) . . . . ?
N5 B2 C47 C46 88.7(3) . . . . ?
C39 B2 C47 C42 25.3(3) . . . . ?
C48 B2 C47 C42 149.7(2) . . . . ?
N5 B2 C47 C42 -90.3(3) . . . . ?
C39 B2 C48 C53 -19.9(3) . . . . ?
C47 B2 C48 C53 -143.9(2) . . . . ?
N5 B2 C48 C53 95.8(2) . . . . ?
C39 B2 C48 C49 165.2(2) . . . . ?
C47 B2 C48 C49 41.2(4) . . . . ?
N5 B2 C48 C49 -79.1(3) . . . . ?
C53 C48 C49 C50 2.0(4) . . . . ?
B2 C48 C49 C50 177.1(3) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C49 C50 C51 C52 -4.8(5) . . . . ?
C50 C51 C52 C53 6.3(5) . . . . ?
C51 C52 C53 O4 178.2(3) . . . . ?
C51 C52 C53 C48 -4.1(4) . . . . ?
C49 C48 C53 O4 177.4(2) . . . . ?
B2 C48 C53 O4 2.0(4) . . . . ?
C49 C48 C53 C52 -0.1(4) . . . . ?
B2 C48 C53 C52 -175.5(3) . . . . ?
N5 C54 C55 C56 -3.9(5) . . . . ?
C54 C55 C56 N6 -179.0(3) . . . . ?
C54 C55 C56 C57 2.0(4) . . . . ?
N6 C56 C57 C58 -178.9(3) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
C56 C57 C58 N5 -0.4(4) . . . . ?
O5 C62 C63 C64 -0.9(6) . . . . ?
C61 C62 C63 C64 -177.1(3) . . . . ?
C62 C63 C64 O6 3.5(6) . . . . ?
C62 C63 C64 C65 -178.7(3) . . . . ?
C4 C5 N1 C1 -4.3(4) . . . . ?
C6 C5 N1 C1 -178.6(2) . . . . ?
C4 C5 N1 Ir1 174.41(19) . . . . ?
C6 C5 N1 Ir1 0.1(3) . . . . ?
C2 C1 N1 C5 2.9(4) . . . . ?
C2 C1 N1 Ir1 -175.74(19) . . . . ?
C32 C31 N2 C35 2.8(4) . . . . ?
C32 C31 N2 Ir1 -170.2(2) . . . . ?
C34 C35 N2 C31 -2.0(4) . . . . ?
C36 C35 N2 C31 -179.2(2) . . . . ?
C34 C35 N2 Ir1 171.4(2) . . . . ?
C36 C35 N2 Ir1 -5.7(3) . . . . ?
C27 C28 N3 C24 -0.6(4) . . . . ?
C27 C28 N3 B1 -177.9(3) . . . . ?
C25 C24 N3 C28 0.8(4) . . . . ?
C25 C24 N3 B1 178.3(3) . . . . ?
C18 B1 N3 C28 113.9(3) . . . . ?
C9 B1 N3 C28 -129.8(3) . . . . ?
C17 B1 N3 C28 -17.9(4) . . . . ?
C18 B1 N3 C24 -63.4(3) . . . . ?
C9 B1 N3 C24 53.0(3) . . . . ?
C17 B1 N3 C24 164.8(3) . . . . ?
C27 C26 N4 C29 178.9(3) . . . . ?
C25 C26 N4 C29 6.6(5) . . . . ?
C27 C26 N4 C30 -0.9(5) . . . . ?
C25 C26 N4 C30 -173.2(3) . . . . ?
C57 C58 N5 C54 -1.1(4) . . . . ?
C57 C58 N5 B2 174.2(3) . . . . ?
C55 C54 N5 C58 3.3(4) . . . . ?
C55 C54 N5 B2 -171.9(3) . . . . ?
C39 B2 N5 C58 44.4(3) . . . . ?
C48 B2 N5 C58 -71.0(3) . . . . ?
C47 B2 N5 C58 159.0(2) . . . . ?
C39 B2 N5 C54 -140.5(2) . . . . ?
C48 B2 N5 C54 104.1(3) . . . . ?
C47 B2 N5 C54 -26.0(3) . . . . ?
C55 C56 N6 C60 177.4(3) . . . . ?
C57 C56 N6 C60 -3.7(5) . . . . ?
C55 C56 N6 C59 -2.5(5) . . . . ?
C57 C56 N6 C59 176.4(3) . . . . ?
C18 C23 O1 C10 7.1(5) . . . . ?
C22 C23 O1 C10 -179.0(3) . . . . ?
C9 C10 O1 C23 -4.4(4) . . . . ?
C11 C10 O1 C23 175.9(3) . . . . ?
C7 C8 O2 C12 -146.5(2) . . . . ?
C9 C8 O2 C12 33.2(4) . . . . ?
C17 C12 O2 C8 -32.0(4) . . . . ?
C13 C12 O2 C8 149.7(2) . . . . ?
C43 C42 O3 C38 156.5(2) . . . . ?
C47 C42 O3 C38 -26.8(4) . . . . ?
C37 C38 O3 C42 -154.3(2) . . . . ?
C39 C38 O3 C42 27.2(3) . . . . ?
C52 C53 O4 C40 -164.2(2) . . . . ?
C48 C53 O4 C40 18.0(3) . . . . ?
C39 C40 O4 C53 -15.4(3) . . . . ?
C41 C40 O4 C53 165.3(2) . . . . ?
C63 C62 O5 Ir1 1.5(5) . . . . ?
C61 C62 O5 Ir1 177.6(2) . . . . ?
C63 C64 O6 Ir1 -6.0(5) . . . . ?
C65 C64 O6 Ir1 176.1(2) . . . . ?

_refine_diff_density_max         1.216
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.099



