# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1472895'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT601_1                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        225 Ang3  
RESPONSE: These voids are likely occupied by poorly ordered solvent molecules.
 Nothing chemically sensible could be modelled in them.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H50 F6 Ir N6 P'
_chemical_formula_moiety         'C60 H50 Ir N6, F6 P'
_chemical_formula_weight         1192.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.8073(11)
_cell_length_b                   24.288(2)
_cell_length_c                   19.7882(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.905(2)
_cell_angle_gamma                90.0000
_cell_volume                     5508.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4506
_cell_measurement_theta_min      18.80
_cell_measurement_theta_max      47.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392.00
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.947

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            68683
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_theta_max         68.269
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9979
_reflns_number_gt                8352
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1724
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9979
_refine_ls_number_parameters     673
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1188P)²+11.6678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         3.15
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.65960(2) 0.72734(2) 0.46247(2) 0.05160(14) Uani 1 1 d . . . . .
P1 P 0.2438(5) 0.8377(2) 0.56247(19) 0.171(2) Uani 1 1 d . . . . .
F1 F 0.2685(14) 0.7845(5) 0.5313(5) 0.210(6) Uani 1 1 d . . . . .
F2 F 0.1278(11) 0.8244(5) 0.5776(5) 0.206(5) Uani 1 1 d . . . . .
F3 F 0.1842(11) 0.8627(6) 0.4921(5) 0.247(7) Uani 1 1 d . . . . .
F4 F 0.2452(10) 0.8980(5) 0.6012(6) 0.207(5) Uani 1 1 d . . . . .
F5 F 0.3669(11) 0.8583(5) 0.5452(6) 0.213(5) Uani 1 1 d . . . . .
F6 F 0.3183(9) 0.8204(4) 0.6363(4) 0.163(3) Uani 1 1 d . . . . .
N1 N 0.5055(5) 0.7579(2) 0.4031(3) 0.0589(13) Uani 1 1 d . . . . .
N22 N 0.8024(4) 0.6859(2) 0.5161(3) 0.0543(12) Uani 1 1 d . . . . .
N43 N 0.6630(5) 0.7819(2) 0.5478(3) 0.0516(12) Uani 1 1 d . . . . .
N52 N 0.6734(7) 0.9757(3) 0.8158(4) 0.096(2) Uani 1 1 d . . . . .
N55 N 0.7513(5) 0.7970(2) 0.4393(3) 0.0541(12) Uani 1 1 d . . . . .
N64 N 1.0722(7) 1.0287(3) 0.3795(4) 0.0836(19) Uani 1 1 d . . . . .
C2 C 0.4693(6) 0.7352(3) 0.3385(4) 0.0595(16) Uani 1 1 d . . . . .
C3 C 0.3583(6) 0.7465(4) 0.2992(4) 0.0666(17) Uani 1 1 d . . . . .
H3 H 0.3326 0.7306 0.2542 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2845(7) 0.7806(3) 0.3242(4) 0.0667(18) Uani 1 1 d . . . . .
C5 C 0.3257(6) 0.8045(4) 0.3889(4) 0.0720(19) Uani 1 1 d . . . . .
H5 H 0.2778 0.8292 0.4068 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4354(7) 0.7924(4) 0.4268(4) 0.0713(19) Uani 1 1 d . . . . .
H6 H 0.4629 0.8089 0.4713 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5570(6) 0.6992(3) 0.3195(4) 0.0644(17) Uani 1 1 d . . . . .
C8 C 0.6559(6) 0.6879(3) 0.3733(4) 0.0600(16) Uani 1 1 d . . . . .
C9 C 0.7424(7) 0.6545(3) 0.3560(4) 0.0714(19) Uani 1 1 d . . . . .
H9 H 0.8091 0.6450 0.3916 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7340(8) 0.6351(4) 0.2899(5) 0.086(2) Uani 1 1 d . . . . .
H10 H 0.7948 0.6133 0.2798 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6361(9) 0.6476(4) 0.2383(5) 0.091(3) Uani 1 1 d . . . . .
H11 H 0.6304 0.6344 0.1924 0.109 Uiso 1 1 calc R U . . .
C12 C 0.5456(8) 0.6790(4) 0.2520(4) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.4777 0.6866 0.2163 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1618(6) 0.7917(4) 0.2834(4) 0.0704(18) Uani 1 1 d . . . . .
C14 C 0.0698(7) 0.7568(4) 0.2967(5) 0.079(2) Uani 1 1 d . . . . .
C15 C -0.0421(8) 0.7655(5) 0.2554(5) 0.092(3) Uani 1 1 d . . . . .
H15 H -0.1044 0.7427 0.2613 0.111 Uiso 1 1 calc R U . . .
C16 C -0.0643(8) 0.8074(5) 0.2053(5) 0.094(3) Uani 1 1 d . . . . .
C17 C 0.0241(9) 0.8409(4) 0.1979(4) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.0070 0.8707 0.1660 0.110 Uiso 1 1 calc R U . . .
C18 C 0.1374(8) 0.8332(4) 0.2348(4) 0.080(2) Uani 1 1 d . . . . .
C19 C 0.0955(10) 0.7122(5) 0.3509(6) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.1473 0.6847 0.3378 0.120 Uiso 1 1 calc R U . . .
H19B H 0.0224 0.6944 0.3541 0.120 Uiso 1 1 calc R U . . .
H19C H 0.1335 0.7282 0.3961 0.120 Uiso 1 1 calc R U . . .
C20 C -0.1866(9) 0.8164(7) 0.1597(7) 0.145(6) Uani 1 1 d . . . . .
H20A H -0.1935 0.7982 0.1147 0.175 Uiso 1 1 calc R U . . .
H20B H -0.2009 0.8559 0.1524 0.175 Uiso 1 1 calc R U . . .
H20C H -0.2441 0.8008 0.1828 0.175 Uiso 1 1 calc R U . . .
C21 C 0.2358(11) 0.8688(5) 0.2239(6) 0.114(4) Uani 1 1 d . . . . .
H21A H 0.2798 0.8489 0.1955 0.137 Uiso 1 1 calc R U . . .
H21B H 0.2877 0.8778 0.2691 0.137 Uiso 1 1 calc R U . . .
H21C H 0.2040 0.9027 0.2001 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7817(5) 0.6344(2) 0.5404(3) 0.0517(13) Uani 1 1 d . . . . .
C24 C 0.8735(5) 0.6002(3) 0.5714(3) 0.0570(15) Uani 1 1 d . . . . .
H24 H 0.8580 0.5647 0.5871 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9884(6) 0.6176(3) 0.5797(4) 0.0626(16) Uani 1 1 d . . . . .
C26 C 1.0065(6) 0.6700(3) 0.5570(4) 0.0667(18) Uani 1 1 d . . . . .
H26 H 1.0837 0.6834 0.5620 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9143(6) 0.7021(3) 0.5277(4) 0.0632(17) Uani 1 1 d . . . . .
H27 H 0.9295 0.7384 0.5144 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6581(5) 0.6202(3) 0.5278(3) 0.0528(14) Uani 1 1 d . . . . .
C29 C 0.5812(5) 0.6613(3) 0.4922(3) 0.0547(14) Uani 1 1 d . . . . .
C30 C 0.4610(6) 0.6504(3) 0.4815(4) 0.0655(17) Uani 1 1 d . . . . .
H30 H 0.4062 0.6768 0.4579 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4216(6) 0.6027(3) 0.5041(4) 0.0715(19) Uani 1 1 d . . . . .
H31 H 0.3400 0.5964 0.4963 0.086 Uiso 1 1 calc R U . . .
C32 C 0.4987(6) 0.5635(3) 0.5383(4) 0.0709(19) Uani 1 1 d . . . . .
H32 H 0.4697 0.5306 0.5539 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6184(6) 0.5715(3) 0.5502(4) 0.0610(16) Uani 1 1 d . . . . .
H33 H 0.6716 0.5442 0.5732 0.073 Uiso 1 1 calc R U . . .
C34 C 1.0882(6) 0.5795(3) 0.6086(4) 0.0661(18) Uani 1 1 d . . . . .
C35 C 1.1288(7) 0.5730(4) 0.6802(5) 0.084(2) Uani 1 1 d . . . . .
C36 C 1.2275(7) 0.5414(4) 0.7047(5) 0.094(3) Uani 1 1 d . . . . .
H36 H 1.2568 0.5377 0.7536 0.113 Uiso 1 1 calc R U . . .
C37 C 1.2855(7) 0.5150(4) 0.6607(6) 0.095(3) Uani 1 1 d . . . . .
C38 C 1.2382(7) 0.5193(4) 0.5891(5) 0.081(2) Uani 1 1 d . . . . .
H38 H 1.2734 0.4994 0.5581 0.098 Uiso 1 1 calc R U . . .
C39 C 1.1411(6) 0.5518(3) 0.5618(4) 0.0703(19) Uani 1 1 d . . . . .
C40 C 1.0714(9) 0.6015(5) 0.7301(5) 0.106(3) Uani 1 1 d . . . . .
H40A H 0.9949 0.5848 0.7276 0.127 Uiso 1 1 calc R U . . .
H40B H 1.0614 0.6406 0.7179 0.127 Uiso 1 1 calc R U . . .
H40C H 1.1203 0.5977 0.7775 0.127 Uiso 1 1 calc R U . . .
C41 C 1.3993(8) 0.4841(5) 0.6878(7) 0.122(4) Uani 1 1 d . . . . .
H41A H 1.4000 0.4679 0.7333 0.146 Uiso 1 1 calc R U . . .
H41B H 1.4650 0.5096 0.6926 0.146 Uiso 1 1 calc R U . . .
H41C H 1.4063 0.4548 0.6550 0.146 Uiso 1 1 calc R U . . .
C42 C 1.0963(7) 0.5584(4) 0.4837(4) 0.077(2) Uani 1 1 d . . . . .
H42A H 1.1418 0.5350 0.4598 0.092 Uiso 1 1 calc R U . . .
H42B H 1.1041 0.5970 0.4710 0.092 Uiso 1 1 calc R U . . .
H42C H 1.0140 0.5476 0.4700 0.092 Uiso 1 1 calc R U . . .
C44 C 0.7187(5) 0.8302(3) 0.5464(3) 0.0555(14) Uani 1 1 d . . . . .
C45 C 0.7262(6) 0.8689(3) 0.5995(3) 0.0575(15) Uani 1 1 d . . . . .
H45 H 0.7707 0.9016 0.5999 0.069 Uiso 1 1 calc R U . . .
C46 C 0.6680(6) 0.8595(3) 0.6521(3) 0.0572(15) Uani 1 1 d . . . . .
C47 C 0.6066(6) 0.8106(3) 0.6498(4) 0.0623(16) Uani 1 1 d . . . . .
H47 H 0.5637 0.8032 0.6838 0.075 Uiso 1 1 calc R U . . .
C48 C 0.6076(6) 0.7728(3) 0.5985(4) 0.0588(16) Uani 1 1 d . . . . .
H48 H 0.5676 0.7389 0.5989 0.071 Uiso 1 1 calc R U . . .
C49 C 0.6692(7) 0.8998(3) 0.7077(4) 0.0656(18) Uani 1 1 d . . . . .
C50 C 0.7718(8) 0.9264(4) 0.7418(5) 0.085(2) Uani 1 1 d . . . . .
H50 H 0.8428 0.9191 0.7288 0.101 Uiso 1 1 calc R U . . .
C51 C 0.7692(9) 0.9636(4) 0.7949(5) 0.103(3) Uani 1 1 d . . . . .
H51 H 0.8400 0.9813 0.8175 0.124 Uiso 1 1 calc R U . . .
C53 C 0.5781(9) 0.9508(4) 0.7831(5) 0.092(3) Uani 1 1 d . . . . .
H53 H 0.5087 0.9592 0.7973 0.111 Uiso 1 1 calc R U . . .
C54 C 0.5692(8) 0.9129(4) 0.7294(5) 0.080(2) Uani 1 1 d . . . . .
H54 H 0.4964 0.8965 0.7081 0.096 Uiso 1 1 calc R U . . .
C56 C 0.7694(5) 0.8386(3) 0.4851(3) 0.0548(14) Uani 1 1 d . . . . .
C57 C 0.8268(6) 0.8855(3) 0.4737(3) 0.0573(15) Uani 1 1 d . . . . .
H57 H 0.8351 0.9152 0.5058 0.069 Uiso 1 1 calc R U . . .
C58 C 0.8729(6) 0.8903(3) 0.4160(3) 0.0600(15) Uani 1 1 d . . . . .
C59 C 0.8548(7) 0.8467(3) 0.3692(4) 0.0672(18) Uani 1 1 d . . . . .
H59 H 0.8844 0.8479 0.3286 0.081 Uiso 1 1 calc R U . . .
C60 C 0.7938(7) 0.8023(3) 0.3828(4) 0.0665(18) Uani 1 1 d . . . . .
H60 H 0.7805 0.7730 0.3500 0.080 Uiso 1 1 calc R U . . .
C61 C 0.9405(6) 0.9389(3) 0.4034(3) 0.0617(16) Uani 1 1 d . . . . .
C62 C 1.0381(8) 0.9324(3) 0.3769(5) 0.079(2) Uani 1 1 d . . . . .
H62 H 1.0621 0.8968 0.3661 0.095 Uiso 1 1 calc R U . . .
C63 C 1.0998(9) 0.9784(4) 0.3663(5) 0.088(3) Uani 1 1 d . . . . .
H63 H 1.1667 0.9733 0.3483 0.105 Uiso 1 1 calc R U . . .
C65 C 0.9781(7) 1.0351(3) 0.4035(4) 0.074(2) Uani 1 1 d . . . . .
H65 H 0.9556 1.0715 0.4124 0.089 Uiso 1 1 calc R U . . .
C66 C 0.9101(7) 0.9916(3) 0.4165(4) 0.0644(17) Uani 1 1 d . . . . .
H66 H 0.8434 0.9983 0.4341 0.077 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 1.998(7) . ?
Ir1 C29 2.010(6) . ?
Ir1 N22 2.030(5) . ?
Ir1 N1 2.053(6) . ?
Ir1 N55 2.118(5) . ?
Ir1 N43 2.139(5) . ?
P1 F1 1.492(11) . ?
P1 F2 1.506(13) . ?
P1 F3 1.528(9) . ?
P1 F6 1.571(9) . ?
P1 F5 1.648(13) . ?
P1 F4 1.651(12) . ?
N1 C6 1.340(10) . ?
N1 C2 1.363(9) . ?
N22 C27 1.344(8) . ?
N22 C23 1.381(8) . ?
N43 C48 1.341(9) . ?
N43 C44 1.349(8) . ?
N52 C53 1.305(12) . ?
N52 C51 1.327(12) . ?
N55 C60 1.336(8) . ?
N55 C56 1.340(8) . ?
N64 C63 1.306(11) . ?
N64 C65 1.318(11) . ?
C2 C3 1.381(10) . ?
C2 C7 1.470(10) . ?
C3 C4 1.377(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(11) . ?
C4 C13 1.504(10) . ?
C5 C6 1.364(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(10) . ?
C7 C8 1.406(10) . ?
C8 C9 1.409(10) . ?
C9 C10 1.373(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.375(12) . ?
C13 C14 1.450(12) . ?
C14 C15 1.394(13) . ?
C14 C19 1.503(14) . ?
C15 C16 1.400(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(15) . ?
C16 C20 1.523(12) . ?
C17 C18 1.375(12) . ?
C17 H17 0.9500 . ?
C18 C21 1.504(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.387(9) . ?
C23 C28 1.462(8) . ?
C24 C25 1.392(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(10) . ?
C25 C34 1.500(10) . ?
C26 C27 1.352(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.383(9) . ?
C28 C29 1.418(9) . ?
C29 C30 1.409(9) . ?
C30 C31 1.364(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(11) . ?
C34 C39 1.407(11) . ?
C35 C36 1.382(13) . ?
C35 C40 1.495(14) . ?
C36 C37 1.388(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(14) . ?
C37 C41 1.520(12) . ?
C38 C39 1.390(11) . ?
C38 H38 0.9500 . ?
C39 C42 1.517(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.398(9) . ?
C44 C56 1.491(9) . ?
C45 C46 1.397(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(9) . ?
C46 C49 1.470(9) . ?
C47 C48 1.370(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.387(11) . ?
C49 C50 1.395(11) . ?
C50 C51 1.393(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.390(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C57 1.372(9) . ?
C57 C58 1.381(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(10) . ?
C58 C61 1.481(9) . ?
C59 C60 1.360(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.370(10) . ?
C61 C62 1.386(10) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.387(10) . ?
C65 H65 0.9500 . ?
C66 H66 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
C8 Ir1 C29 87.9(3) . . ?
C8 Ir1 N22 93.6(3) . . ?
C29 Ir1 N22 80.4(2) . . ?
C8 Ir1 N1 80.8(3) . . ?
C29 Ir1 N1 92.8(3) . . ?
N22 Ir1 N1 171.4(2) . . ?
C8 Ir1 N55 95.5(2) . . ?
C29 Ir1 N55 175.4(2) . . ?
N22 Ir1 N55 96.1(2) . . ?
N1 Ir1 N55 90.9(2) . . ?
C8 Ir1 N43 170.4(2) . . ?
C29 Ir1 N43 100.7(2) . . ?
N22 Ir1 N43 92.2(2) . . ?
N1 Ir1 N43 94.2(2) . . ?
N55 Ir1 N43 76.29(19) . . ?
F1 P1 F2 100.0(9) . . ?
F1 P1 F3 93.5(7) . . ?
F2 P1 F3 91.4(7) . . ?
F1 P1 F6 91.8(6) . . ?
F2 P1 F6 95.2(6) . . ?
F3 P1 F6 170.7(10) . . ?
F1 P1 F5 84.7(7) . . ?
F2 P1 F5 174.7(7) . . ?
F3 P1 F5 85.8(7) . . ?
F6 P1 F5 87.1(6) . . ?
F1 P1 F4 168.5(9) . . ?
F2 P1 F4 90.4(6) . . ?
F3 P1 F4 91.2(7) . . ?
F6 P1 F4 82.2(6) . . ?
F5 P1 F4 85.2(7) . . ?
C6 N1 C2 120.1(6) . . ?
C6 N1 Ir1 124.2(5) . . ?
C2 N1 Ir1 115.2(5) . . ?
C27 N22 C23 117.0(6) . . ?
C27 N22 Ir1 127.0(5) . . ?
C23 N22 Ir1 115.9(4) . . ?
C48 N43 C44 119.1(6) . . ?
C48 N43 Ir1 124.7(4) . . ?
C44 N43 Ir1 116.0(4) . . ?
C53 N52 C51 116.2(8) . . ?
C60 N55 C56 117.5(6) . . ?
C60 N55 Ir1 124.9(5) . . ?
C56 N55 Ir1 117.6(4) . . ?
C63 N64 C65 117.1(7) . . ?
N1 C2 C3 119.2(6) . . ?
N1 C2 C7 113.5(6) . . ?
C3 C2 C7 127.2(7) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 C13 121.8(7) . . ?
C5 C4 C13 120.0(7) . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 121.8(7) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 121.8(7) . . ?
C12 C7 C2 122.7(7) . . ?
C8 C7 C2 115.5(6) . . ?
C7 C8 C9 116.5(6) . . ?
C7 C8 Ir1 114.4(5) . . ?
C9 C8 Ir1 128.8(6) . . ?
C10 C9 C8 122.7(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.4(8) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
C18 C13 C14 121.0(8) . . ?
C18 C13 C4 121.3(8) . . ?
C14 C13 C4 117.7(7) . . ?
C15 C14 C13 116.8(9) . . ?
C15 C14 C19 121.9(9) . . ?
C13 C14 C19 121.3(8) . . ?
C14 C15 C16 121.0(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.6(8) . . ?
C17 C16 C20 119.6(12) . . ?
C15 C16 C20 120.8(12) . . ?
C16 C17 C18 122.4(10) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 119.0(9) . . ?
C17 C18 C21 122.2(9) . . ?
C13 C18 C21 118.9(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 120.8(5) . . ?
N22 C23 C28 114.1(5) . . ?
C24 C23 C28 125.1(6) . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 117.6(6) . . ?
C26 C25 C34 121.5(6) . . ?
C24 C25 C34 120.7(6) . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N22 C27 C26 124.2(6) . . ?
N22 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C33 C28 C29 122.3(6) . . ?
C33 C28 C23 123.4(6) . . ?
C29 C28 C23 114.3(5) . . ?
C30 C29 C28 116.4(6) . . ?
C30 C29 Ir1 128.6(5) . . ?
C28 C29 Ir1 115.0(4) . . ?
C31 C30 C29 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.7(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 120.9(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 118.3(7) . . ?
C28 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C39 121.1(7) . . ?
C35 C34 C25 120.4(7) . . ?
C39 C34 C25 118.5(7) . . ?
C36 C35 C34 118.5(9) . . ?
C36 C35 C40 120.1(9) . . ?
C34 C35 C40 121.3(8) . . ?
C35 C36 C37 122.5(9) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 117.7(8) . . ?
C36 C37 C41 122.3(10) . . ?
C38 C37 C41 119.9(11) . . ?
C39 C38 C37 121.8(9) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 118.2(8) . . ?
C38 C39 C42 120.6(8) . . ?
C34 C39 C42 121.2(6) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N43 C44 C45 120.9(6) . . ?
N43 C44 C56 115.4(6) . . ?
C45 C44 C56 123.7(6) . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 117.6(6) . . ?
C47 C46 C49 120.4(6) . . ?
C45 C46 C49 122.0(6) . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
N43 C48 C47 122.4(6) . . ?
N43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C54 C49 C50 116.7(7) . . ?
C54 C49 C46 121.9(7) . . ?
C50 C49 C46 121.4(7) . . ?
C51 C50 C49 119.4(8) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
N52 C51 C50 123.6(9) . . ?
N52 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
N52 C53 C54 125.7(8) . . ?
N52 C53 H53 117.2 . . ?
C54 C53 H53 117.2 . . ?
C49 C54 C53 118.4(8) . . ?
C49 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
N55 C56 C57 121.3(6) . . ?
N55 C56 C44 114.6(6) . . ?
C57 C56 C44 124.0(6) . . ?
C56 C57 C58 120.9(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C59 117.4(6) . . ?
C57 C58 C61 122.7(6) . . ?
C59 C58 C61 119.9(6) . . ?
C60 C59 C58 118.4(6) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
N55 C60 C59 124.4(7) . . ?
N55 C60 H60 117.8 . . ?
C59 C60 H60 117.8 . . ?
C66 C61 C62 117.2(7) . . ?
C66 C61 C58 122.5(6) . . ?
C62 C61 C58 120.3(7) . . ?
C63 C62 C61 118.9(8) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
N64 C63 C62 124.1(8) . . ?
N64 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
N64 C65 C66 123.4(8) . . ?
N64 C65 H65 118.3 . . ?
C66 C65 H65 118.3 . . ?
C61 C66 C65 119.2(7) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?

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
C6 N1 C2 C3 -2.5(11) . . . . ?
Ir1 N1 C2 C3 169.7(6) . . . . ?
C6 N1 C2 C7 178.8(7) . . . . ?
Ir1 N1 C2 C7 -9.0(8) . . . . ?
N1 C2 C3 C4 0.4(11) . . . . ?
C7 C2 C3 C4 178.9(7) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
C2 C3 C4 C13 -177.6(7) . . . . ?
C3 C4 C5 C6 -2.3(13) . . . . ?
C13 C4 C5 C6 177.2(8) . . . . ?
C2 N1 C6 C5 2.2(12) . . . . ?
Ir1 N1 C6 C5 -169.2(6) . . . . ?
C4 C5 C6 N1 0.3(14) . . . . ?
N1 C2 C7 C12 -169.3(7) . . . . ?
C3 C2 C7 C12 12.1(12) . . . . ?
N1 C2 C7 C8 8.3(9) . . . . ?
C3 C2 C7 C8 -170.3(7) . . . . ?
C12 C7 C8 C9 -1.0(11) . . . . ?
C2 C7 C8 C9 -178.6(6) . . . . ?
C12 C7 C8 Ir1 174.1(6) . . . . ?
C2 C7 C8 Ir1 -3.5(8) . . . . ?
C7 C8 C9 C10 2.2(11) . . . . ?
Ir1 C8 C9 C10 -172.1(6) . . . . ?
C8 C9 C10 C11 -1.5(13) . . . . ?
C9 C10 C11 C12 -0.5(15) . . . . ?
C10 C11 C12 C7 1.6(14) . . . . ?
C8 C7 C12 C11 -0.8(12) . . . . ?
C2 C7 C12 C11 176.7(8) . . . . ?
C3 C4 C13 C18 -86.9(11) . . . . ?
C5 C4 C13 C18 93.6(10) . . . . ?
C3 C4 C13 C14 92.8(10) . . . . ?
C5 C4 C13 C14 -86.7(10) . . . . ?
C18 C13 C14 C15 3.5(12) . . . . ?
C4 C13 C14 C15 -176.1(7) . . . . ?
C18 C13 C14 C19 -178.6(9) . . . . ?
C4 C13 C14 C19 1.8(12) . . . . ?
C13 C14 C15 C16 -2.3(12) . . . . ?
C19 C14 C15 C16 179.9(9) . . . . ?
C14 C15 C16 C17 -1.4(13) . . . . ?
C14 C15 C16 C20 179.3(8) . . . . ?
C15 C16 C17 C18 4.2(13) . . . . ?
C20 C16 C17 C18 -176.5(8) . . . . ?
C16 C17 C18 C13 -3.0(13) . . . . ?
C16 C17 C18 C21 177.1(9) . . . . ?
C14 C13 C18 C17 -1.0(12) . . . . ?
C4 C13 C18 C17 178.6(8) . . . . ?
C14 C13 C18 C21 179.0(9) . . . . ?
C4 C13 C18 C21 -1.4(13) . . . . ?
C27 N22 C23 C24 -3.7(9) . . . . ?
Ir1 N22 C23 C24 173.4(5) . . . . ?
C27 N22 C23 C28 178.4(6) . . . . ?
Ir1 N22 C23 C28 -4.6(7) . . . . ?
N22 C23 C24 C25 1.0(10) . . . . ?
C28 C23 C24 C25 178.7(7) . . . . ?
C23 C24 C25 C26 1.0(11) . . . . ?
C23 C24 C25 C34 -175.7(7) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
C34 C25 C26 C27 176.3(7) . . . . ?
C23 N22 C27 C26 4.5(11) . . . . ?
Ir1 N22 C27 C26 -172.1(6) . . . . ?
C25 C26 C27 N22 -2.6(12) . . . . ?
N22 C23 C28 C33 -177.4(6) . . . . ?
C24 C23 C28 C33 4.7(10) . . . . ?
N22 C23 C28 C29 0.7(8) . . . . ?
C24 C23 C28 C29 -177.2(6) . . . . ?
C33 C28 C29 C30 0.7(10) . . . . ?
C23 C28 C29 C30 -177.5(6) . . . . ?
C33 C28 C29 Ir1 -178.3(5) . . . . ?
C23 C28 C29 Ir1 3.5(7) . . . . ?
C28 C29 C30 C31 0.0(10) . . . . ?
Ir1 C29 C30 C31 178.8(6) . . . . ?
C29 C30 C31 C32 -0.2(12) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C29 C28 C33 C32 -1.1(10) . . . . ?
C23 C28 C33 C32 176.8(6) . . . . ?
C31 C32 C33 C28 0.9(11) . . . . ?
C26 C25 C34 C35 100.1(9) . . . . ?
C24 C25 C34 C35 -83.3(10) . . . . ?
C26 C25 C34 C39 -78.4(9) . . . . ?
C24 C25 C34 C39 98.1(8) . . . . ?
C39 C34 C35 C36 4.3(12) . . . . ?
C25 C34 C35 C36 -174.2(7) . . . . ?
C39 C34 C35 C40 -178.8(8) . . . . ?
C25 C34 C35 C40 2.7(12) . . . . ?
C34 C35 C36 C37 -1.7(14) . . . . ?
C40 C35 C36 C37 -178.7(9) . . . . ?
C35 C36 C37 C38 -2.5(14) . . . . ?
C35 C36 C37 C41 175.1(8) . . . . ?
C36 C37 C38 C39 4.4(13) . . . . ?
C41 C37 C38 C39 -173.3(8) . . . . ?
C37 C38 C39 C34 -1.9(12) . . . . ?
C37 C38 C39 C42 176.1(8) . . . . ?
C35 C34 C39 C38 -2.6(11) . . . . ?
C25 C34 C39 C38 176.0(7) . . . . ?
C35 C34 C39 C42 179.4(7) . . . . ?
C25 C34 C39 C42 -2.1(10) . . . . ?
C48 N43 C44 C45 4.5(9) . . . . ?
Ir1 N43 C44 C45 180.0(5) . . . . ?
C48 N43 C44 C56 -175.1(6) . . . . ?
Ir1 N43 C44 C56 0.4(7) . . . . ?
N43 C44 C45 C46 -4.8(10) . . . . ?
C56 C44 C45 C46 174.8(6) . . . . ?
C44 C45 C46 C47 1.4(10) . . . . ?
C44 C45 C46 C49 -177.6(7) . . . . ?
C45 C46 C47 C48 2.1(10) . . . . ?
C49 C46 C47 C48 -178.8(7) . . . . ?
C44 N43 C48 C47 -0.8(10) . . . . ?
Ir1 N43 C48 C47 -175.9(5) . . . . ?
C46 C47 C48 N43 -2.5(11) . . . . ?
C47 C46 C49 C54 -42.7(11) . . . . ?
C45 C46 C49 C54 136.3(8) . . . . ?
C47 C46 C49 C50 136.6(8) . . . . ?
C45 C46 C49 C50 -44.3(11) . . . . ?
C54 C49 C50 C51 0.4(13) . . . . ?
C46 C49 C50 C51 -179.0(9) . . . . ?
C53 N52 C51 C50 -0.4(17) . . . . ?
C49 C50 C51 N52 0.0(17) . . . . ?
C51 N52 C53 C54 0.3(16) . . . . ?
C50 C49 C54 C53 -0.5(13) . . . . ?
C46 C49 C54 C53 178.9(8) . . . . ?
N52 C53 C54 C49 0.1(16) . . . . ?
C60 N55 C56 C57 1.5(10) . . . . ?
Ir1 N55 C56 C57 -179.2(5) . . . . ?
C60 N55 C56 C44 179.5(6) . . . . ?
Ir1 N55 C56 C44 -1.3(7) . . . . ?
N43 C44 C56 N55 0.6(8) . . . . ?
C45 C44 C56 N55 -179.0(6) . . . . ?
N43 C44 C56 C57 178.5(6) . . . . ?
C45 C44 C56 C57 -1.1(10) . . . . ?
N55 C56 C57 C58 -3.1(10) . . . . ?
C44 C56 C57 C58 179.2(6) . . . . ?
C56 C57 C58 C59 2.3(11) . . . . ?
C56 C57 C58 C61 -176.9(7) . . . . ?
C57 C58 C59 C60 -0.2(11) . . . . ?
C61 C58 C59 C60 179.1(7) . . . . ?
C56 N55 C60 C59 0.7(11) . . . . ?
Ir1 N55 C60 C59 -178.5(6) . . . . ?
C58 C59 C60 N55 -1.3(12) . . . . ?
C57 C58 C61 C66 -40.2(11) . . . . ?
C59 C58 C61 C66 140.5(8) . . . . ?
C57 C58 C61 C62 140.3(8) . . . . ?
C59 C58 C61 C62 -38.9(11) . . . . ?
C66 C61 C62 C63 1.1(12) . . . . ?
C58 C61 C62 C63 -179.4(8) . . . . ?
C65 N64 C63 C62 -1.0(15) . . . . ?
C61 C62 C63 N64 -0.3(15) . . . . ?
C63 N64 C65 C66 1.4(13) . . . . ?
C62 C61 C66 C65 -0.8(11) . . . . ?
C58 C61 C66 C65 179.8(7) . . . . ?
N64 C65 C66 C61 -0.6(12) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1472896'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_audit_creation_date             2015-12-18
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_RFACR01_1a                  
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: All crystals weakly diffracting, the best available was chosen
;
_vrf_PLAT026_1a                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         28 %     
RESPONSE: All crystals weakly diffracting, the best available was chosen
;
_vrf_PLAT084_1a                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: All crystals weakly diffracting, the best available was chosen
;
_vrf_PLAT602_1a                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Likely occupied by highly disordered solvent, leading to weak
 diffraction of crystals.
;
_vrf_PLAT973_1a                  
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       3.30 eA-3  
RESPONSE: All crystals poor quality, the best available was chosen.  This peak
 likely not stastically significant anyway,  given electron density in iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C107 H85 F6 Ir N10 P Zn'
_chemical_formula_moiety         'C104 H78 Ir N10 Zn, F6 P, 0.5(C6 H14)'
_chemical_formula_weight         1913.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.986(6)
_cell_length_b                   20.260(12)
_cell_length_c                   22.532(12)
_cell_angle_alpha                90.852(18)
_cell_angle_beta                 95.520(18)
_cell_angle_gamma                90.267(12)
_cell_volume                     4991(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1758
_cell_measurement_theta_min      19.20
_cell_measurement_theta_max      46.70
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1946.00
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            49726
_diffrn_reflns_av_R_equivalents  0.2207
_diffrn_reflns_theta_max         67.573
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_full        67.573
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17349
_reflns_number_gt                4938
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.3228
_refine_ls_R_factor_gt           0.1904
_refine_ls_wR_factor_ref         0.5484
_refine_ls_wR_factor_gt          0.4353
_refine_ls_number_restraints     1191
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17349
_refine_ls_number_parameters     1069
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.73
_refine_diff_density_min         -2.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn -1.5491 0.6778
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.49285(12) 0.29067(7) 0.20919(6) 0.1202(5) Uani 1 1 d D U . . .
Zn1 Zn 1.0451(4) 0.76474(19) 0.26895(18) 0.1268(11) Uani 1 1 d . U . . .
P1 P 0.0194(11) 0.3613(7) 0.3369(5) 0.182(4) Uani 1 1 d D U . . .
F1 F -0.083(3) 0.3972(18) 0.3651(14) 0.269(9) Uani 1 1 d D U . . .
F2 F 0.079(2) 0.3623(17) 0.4009(9) 0.234(8) Uani 1 1 d D U . . .
F3 F -0.026(3) 0.2911(12) 0.3510(13) 0.255(8) Uani 1 1 d D U . . .
F4 F -0.043(2) 0.3536(16) 0.2714(9) 0.224(7) Uani 1 1 d D U . . .
F5 F 0.119(3) 0.4085(16) 0.3203(12) 0.245(8) Uani 1 1 d D U . . .
F6 F 0.116(3) 0.3165(16) 0.3097(13) 0.252(7) Uani 1 1 d D U . . .
N1 N 0.3587(15) 0.3444(9) 0.1740(8) 0.107(4) Uani 1 1 d D U . . .
N22 N 0.6219(15) 0.2290(9) 0.2355(8) 0.105(4) Uani 1 1 d D U . . .
N43 N 0.6064(15) 0.3756(8) 0.2226(9) 0.108(4) Uani 1 1 d D U . . .
N52 N 0.955(2) 0.6713(10) 0.2727(9) 0.115(5) Uani 1 1 d . U . . .
N55 N 0.4704(16) 0.3137(9) 0.2949(6) 0.102(4) Uani 1 1 d D U . . .
N64 N 0.414(2) 0.4367(11) 0.5934(10) 0.126(5) Uani 1 1 d . U . . .
N67 N 1.111(2) 0.7541(13) 0.1896(11) 0.134(5) Uani 1 1 d . U . . .
N74 N 0.903(2) 0.8156(11) 0.2293(11) 0.130(5) Uani 1 1 d . U . . .
N80 N 0.999(2) 0.7963(12) 0.3462(11) 0.136(5) Uani 1 1 d . U . . .
N86 N 1.218(2) 0.7412(12) 0.3080(11) 0.131(5) Uani 1 1 d . U . . .
C2 C 0.330(2) 0.3491(13) 0.1098(10) 0.110(6) Uani 1 1 d . U . . .
C3 C 0.221(2) 0.3734(14) 0.0859(12) 0.116(6) Uani 1 1 d . U . . .
H3 H 0.2031 0.3712 0.0439 0.140 Uiso 1 1 calc R U . . .
C4 C 0.1360(19) 0.4006(14) 0.1189(12) 0.123(6) Uani 1 1 d D U . . .
C5 C 0.165(2) 0.4002(15) 0.1762(13) 0.128(8) Uani 1 1 d . U . . .
H5 H 0.1043 0.4168 0.2000 0.153 Uiso 1 1 calc R U . . .
C6 C 0.270(2) 0.3790(13) 0.2063(12) 0.113(6) Uani 1 1 d . U . . .
H6 H 0.2852 0.3868 0.2480 0.136 Uiso 1 1 calc R U . . .
C7 C 0.423(2) 0.3099(15) 0.0806(11) 0.124(7) Uani 1 1 d D U . . .
C8 C 0.5058(19) 0.2756(11) 0.1218(7) 0.106(4) Uani 1 1 d D U . . .
C9 C 0.596(2) 0.2426(14) 0.0912(12) 0.128(8) Uani 1 1 d D U . . .
H9 H 0.6598 0.2221 0.1160 0.154 Uiso 1 1 calc R U . . .
C10 C 0.605(3) 0.2362(15) 0.0316(11) 0.125(7) Uani 1 1 d . U . . .
H10 H 0.6637 0.2094 0.0148 0.150 Uiso 1 1 calc R U . . .
C11 C 0.518(2) 0.2732(16) -0.0021(12) 0.127(7) Uani 1 1 d . U . . .
H11 H 0.5203 0.2724 -0.0442 0.153 Uiso 1 1 calc R U . . .
C12 C 0.427(3) 0.3118(15) 0.0212(11) 0.121(6) Uani 1 1 d . U . . .
H12 H 0.3710 0.3376 -0.0036 0.145 Uiso 1 1 calc R U . . .
C13 C 0.0124(12) 0.4236(10) 0.0893(8) 0.121(6) Uani 1 1 d DG U . . .
C14 C -0.0773(17) 0.3762(8) 0.0737(9) 0.133(7) Uani 1 1 d G U . . .
C15 C -0.1918(15) 0.3951(9) 0.0482(8) 0.134(7) Uani 1 1 d G U . . .
H15 H -0.2530 0.3627 0.0375 0.161 Uiso 1 1 calc R U . . .
C16 C -0.2166(12) 0.4615(11) 0.0383(8) 0.126(6) Uani 1 1 d G U . . .
C17 C -0.1270(17) 0.5089(8) 0.0540(9) 0.139(8) Uani 1 1 d G U . . .
H17 H -0.1440 0.5542 0.0473 0.167 Uiso 1 1 calc R U . . .
C18 C -0.0125(15) 0.4899(9) 0.0795(9) 0.135(7) Uani 1 1 d G U . . .
C19 C -0.048(3) 0.3041(18) 0.0886(17) 0.163(11) Uani 1 1 d . U . . .
H19A H -0.0242 0.3006 0.1315 0.244 Uiso 1 1 calc R U . . .
H19B H 0.0186 0.2889 0.0663 0.244 Uiso 1 1 calc R U . . .
H19C H -0.1212 0.2768 0.0778 0.244 Uiso 1 1 calc R U . . .
C20 C -0.348(3) 0.4854(18) 0.0070(14) 0.147(9) Uani 1 1 d . U . . .
H20A H -0.3646 0.5305 0.0203 0.221 Uiso 1 1 calc R U . . .
H20B H -0.4129 0.4558 0.0183 0.221 Uiso 1 1 calc R U . . .
H20C H -0.3472 0.4843 -0.0364 0.221 Uiso 1 1 calc R U . . .
C21 C 0.081(3) 0.5462(16) 0.0973(15) 0.141(9) Uani 1 1 d . U . . .
H21A H 0.0445 0.5888 0.0856 0.212 Uiso 1 1 calc R U . . .
H21B H 0.1547 0.5393 0.0769 0.212 Uiso 1 1 calc R U . . .
H21C H 0.1022 0.5462 0.1405 0.212 Uiso 1 1 calc R U . . .
C23 C 0.593(3) 0.1557(14) 0.2367(12) 0.122(6) Uani 1 1 d . U . . .
C24 C 0.676(3) 0.1080(16) 0.2468(14) 0.135(8) Uani 1 1 d . U . . .
H24 H 0.6511 0.0629 0.2449 0.162 Uiso 1 1 calc R U . . .
C25 C 0.796(3) 0.1238(17) 0.2597(16) 0.149(8) Uani 1 1 d . U . . .
C26 C 0.838(2) 0.1907(15) 0.2568(15) 0.134(9) Uani 1 1 d . U . . .
H26 H 0.9224 0.2017 0.2635 0.161 Uiso 1 1 calc R U . . .
C27 C 0.749(2) 0.2394(15) 0.2437(15) 0.133(9) Uani 1 1 d . U . . .
H27 H 0.7775 0.2834 0.2400 0.160 Uiso 1 1 calc R U . . .
C28 C 0.455(2) 0.1459(14) 0.2269(11) 0.115(6) Uani 1 1 d . U . . .
C29 C 0.391(2) 0.2064(10) 0.2113(12) 0.117(5) Uani 1 1 d D U . . .
C30 C 0.264(3) 0.2029(15) 0.2021(13) 0.129(7) Uani 1 1 d . U . . .
H30 H 0.2183 0.2412 0.1908 0.154 Uiso 1 1 calc R U . . .
C31 C 0.200(3) 0.1395(16) 0.2100(15) 0.143(9) Uani 1 1 d . U . . .
H31 H 0.1136 0.1358 0.2050 0.171 Uiso 1 1 calc R U . . .
C32 C 0.276(3) 0.0842(17) 0.2256(16) 0.149(10) Uani 1 1 d . U . . .
H32 H 0.2393 0.0421 0.2292 0.179 Uiso 1 1 calc R U . . .
C33 C 0.398(3) 0.0904(18) 0.2354(19) 0.173(14) Uani 1 1 d . U . . .
H33 H 0.4444 0.0533 0.2490 0.207 Uiso 1 1 calc R U . . .
C34 C 0.8886(19) 0.0714(11) 0.2709(14) 0.156(7) Uani 1 1 d G U . . .
C35 C 0.915(2) 0.0309(14) 0.2236(11) 0.168(9) Uani 1 1 d G U . . .
C36 C 1.004(2) -0.0174(12) 0.2323(13) 0.197(13) Uani 1 1 d G U . . .
H36 H 1.0226 -0.0451 0.2000 0.237 Uiso 1 1 calc R U . . .
C37 C 1.0668(19) -0.0252(11) 0.2884(15) 0.164(8) Uani 1 1 d G U . . .
C38 C 1.040(2) 0.0153(14) 0.3357(11) 0.193(12) Uani 1 1 d G U . . .
H38 H 1.0828 0.0100 0.3741 0.231 Uiso 1 1 calc R U . . .
C39 C 0.951(3) 0.0636(14) 0.3270(12) 0.215(18) Uani 1 1 d G U . . .
C40 C 0.855(3) 0.0401(18) 0.1558(18) 0.170(10) Uani 1 1 d . U . . .
H40A H 0.8873 0.0062 0.1300 0.254 Uiso 1 1 calc R U . . .
H40B H 0.7664 0.0357 0.1543 0.254 Uiso 1 1 calc R U . . .
H40C H 0.8766 0.0839 0.1419 0.254 Uiso 1 1 calc R U . . .
C41 C 1.167(4) -0.079(2) 0.300(3) 0.218(15) Uani 1 1 d . U . . .
H41A H 1.1393 -0.1113 0.3278 0.327 Uiso 1 1 calc R U . . .
H41B H 1.2426 -0.0576 0.3182 0.327 Uiso 1 1 calc R U . . .
H41C H 1.1819 -0.1004 0.2627 0.327 Uiso 1 1 calc R U . . .
C42 C 0.931(5) 0.112(2) 0.376(2) 0.215(18) Uani 1 1 d . U . . .
H42A H 0.9254 0.0884 0.4136 0.322 Uiso 1 1 calc R U . . .
H42B H 0.8547 0.1362 0.3662 0.322 Uiso 1 1 calc R U . . .
H42C H 0.9995 0.1435 0.3815 0.322 Uiso 1 1 calc R U . . .
C44 C 0.612(2) 0.4063(13) 0.2774(11) 0.109(5) Uani 1 1 d . U . . .
C45 C 0.6806(19) 0.4629(11) 0.2889(11) 0.103(5) Uani 1 1 d . U . . .
H45 H 0.6767 0.4857 0.3258 0.123 Uiso 1 1 calc R U . . .
C46 C 0.752(3) 0.4863(14) 0.2502(13) 0.123(6) Uani 1 1 d . U . . .
C47 C 0.749(2) 0.4588(13) 0.1928(12) 0.115(6) Uani 1 1 d . U . . .
H47 H 0.7925 0.4773 0.1624 0.138 Uiso 1 1 calc R U . . .
C48 C 0.677(2) 0.4011(14) 0.1840(12) 0.122(7) Uani 1 1 d . U . . .
H48 H 0.6795 0.3783 0.1470 0.146 Uiso 1 1 calc R U . . .
C49 C 0.823(2) 0.5528(13) 0.2616(11) 0.108(5) Uani 1 1 d . U . . .
C50 C 0.936(3) 0.5598(16) 0.2384(16) 0.147(10) Uani 1 1 d . U . . .
H50 H 0.9681 0.5232 0.2185 0.176 Uiso 1 1 calc R U . . .
C51 C 1.000(3) 0.6164(15) 0.2432(16) 0.145(10) Uani 1 1 d . U . . .
H51 H 1.0755 0.6193 0.2265 0.174 Uiso 1 1 calc R U . . .
C53 C 0.853(3) 0.6648(14) 0.2960(13) 0.126(7) Uani 1 1 d . U . . .
H53 H 0.8232 0.7014 0.3169 0.151 Uiso 1 1 calc R U . . .
C54 C 0.781(2) 0.6044(12) 0.2916(10) 0.105(5) Uani 1 1 d . U . . .
H54 H 0.7062 0.6014 0.3095 0.126 Uiso 1 1 calc R U . . .
C56 C 0.538(2) 0.3742(13) 0.3211(11) 0.112(6) Uani 1 1 d . U . . .
C57 C 0.526(3) 0.3952(14) 0.3780(11) 0.118(6) Uani 1 1 d . U . . .
H57 H 0.5742 0.4319 0.3931 0.142 Uiso 1 1 calc R U . . .
C58 C 0.450(3) 0.3674(14) 0.4146(12) 0.120(6) Uani 1 1 d . U . . .
C59 C 0.387(3) 0.3110(15) 0.3914(12) 0.128(8) Uani 1 1 d . U . . .
H59 H 0.3356 0.2887 0.4164 0.154 Uiso 1 1 calc R U . . .
C60 C 0.394(2) 0.2862(11) 0.3356(11) 0.102(5) Uani 1 1 d . U . . .
H60 H 0.3452 0.2487 0.3232 0.122 Uiso 1 1 calc R U . . .
C61 C 0.440(3) 0.3891(13) 0.4757(12) 0.119(6) Uani 1 1 d . U . . .
C62 C 0.540(3) 0.4131(13) 0.5117(12) 0.124(6) Uani 1 1 d . U . . .
H62 H 0.6188 0.4141 0.4973 0.149 Uiso 1 1 calc R U . . .
C63 C 0.524(3) 0.4371(16) 0.5725(14) 0.139(8) Uani 1 1 d . U . . .
H63 H 0.5928 0.4533 0.5973 0.167 Uiso 1 1 calc R U . . .
C65 C 0.318(3) 0.4116(15) 0.5595(12) 0.127(7) Uani 1 1 d . U . . .
H65 H 0.2404 0.4103 0.5744 0.153 Uiso 1 1 calc R U . . .
C66 C 0.332(3) 0.3867(15) 0.5007(13) 0.131(7) Uani 1 1 d . U . . .
H66 H 0.2631 0.3676 0.4781 0.158 Uiso 1 1 calc R U . . .
C68 C 1.057(3) 0.7707(15) 0.1337(14) 0.132(6) Uani 1 1 d . U . . .
C69 C 1.119(3) 0.7461(16) 0.0803(15) 0.140(7) Uani 1 1 d . U . . .
H69 H 1.0942 0.7497 0.0389 0.168 Uiso 1 1 calc R U . . .
C70 C 1.227(3) 0.7149(15) 0.1114(13) 0.132(6) Uani 1 1 d . U . . .
H70 H 1.2894 0.6922 0.0929 0.158 Uiso 1 1 calc R U . . .
C71 C 1.223(3) 0.7253(15) 0.1787(14) 0.129(6) Uani 1 1 d . U . . .
C72 C 0.943(3) 0.8129(15) 0.1274(11) 0.137(6) Uani 1 1 d D U . . .
C73 C 0.873(3) 0.8310(14) 0.1664(15) 0.131(6) Uani 1 1 d . U . . .
C75 C 0.813(3) 0.8488(13) 0.2558(15) 0.125(5) Uani 1 1 d . U . . .
C76 C 0.718(3) 0.8788(16) 0.2095(15) 0.141(7) Uani 1 1 d . U . . .
H76 H 0.6441 0.9009 0.2161 0.169 Uiso 1 1 calc R U . . .
C77 C 0.766(3) 0.8656(16) 0.1561(17) 0.141(7) Uani 1 1 d . U . . .
H77 H 0.7298 0.8784 0.1180 0.170 Uiso 1 1 calc R U . . .
C78 C 0.801(3) 0.8541(16) 0.3165(16) 0.140(6) Uani 1 1 d . U . . .
C79 C 0.895(3) 0.8308(18) 0.3610(16) 0.149(8) Uani 1 1 d . U . . .
C81 C 1.069(3) 0.7981(16) 0.4075(15) 0.142(8) Uani 1 1 d . U . . .
C82 C 1.002(4) 0.821(2) 0.4526(18) 0.173(13) Uani 1 1 d . U . . .
H82 H 1.0246 0.8187 0.4943 0.208 Uiso 1 1 calc R U . . .
C83 C 0.897(4) 0.846(2) 0.4259(18) 0.189(15) Uani 1 1 d . U . . .
H83 H 0.8366 0.8699 0.4449 0.226 Uiso 1 1 calc R U . . .
C84 C 1.189(3) 0.7702(15) 0.4115(14) 0.136(6) Uani 1 1 d . U . . .
C85 C 1.257(3) 0.7448(16) 0.3664(15) 0.138(7) Uani 1 1 d . U . . .
C87 C 1.314(3) 0.7131(15) 0.2799(15) 0.134(6) Uani 1 1 d . U . . .
C88 C 1.409(3) 0.6960(14) 0.3233(14) 0.130(6) Uani 1 1 d . U . . .
H88 H 1.4809 0.6723 0.3161 0.156 Uiso 1 1 calc R U . . .
C89 C 1.381(3) 0.7195(15) 0.3779(15) 0.135(7) Uani 1 1 d . U . . .
H89 H 1.4304 0.7193 0.4148 0.162 Uiso 1 1 calc R U . . .
C90 C 1.314(3) 0.7017(14) 0.2164(14) 0.129(5) Uani 1 1 d . U . . .
C91 C 0.910(3) 0.8304(13) 0.0621(8) 0.157(8) Uani 1 1 d DG U . . .
C92 C 0.807(2) 0.8051(13) 0.0285(11) 0.175(13) Uani 1 1 d G U . . .
H92 H 0.7575 0.7728 0.0448 0.210 Uiso 1 1 calc R U . . .
C93 C 0.776(2) 0.8272(15) -0.0292(11) 0.199(16) Uani 1 1 d G U . . .
H93 H 0.7061 0.8099 -0.0522 0.238 Uiso 1 1 calc R U . . .
C94 C 0.849(3) 0.8745(15) -0.0531(9) 0.198(16) Uani 1 1 d G U . . .
H94 H 0.8277 0.8895 -0.0925 0.237 Uiso 1 1 calc R U . . .
C95 C 0.951(3) 0.8998(14) -0.0195(12) 0.215(19) Uani 1 1 d G U . . .
H95 H 1.0009 0.9321 -0.0358 0.258 Uiso 1 1 calc R U . . .
C96 C 0.982(2) 0.8777(14) 0.0382(11) 0.188(15) Uani 1 1 d G U . . .
H96 H 1.0523 0.8950 0.0612 0.226 Uiso 1 1 calc R U . . .
C97 C 0.6971(17) 0.8866(12) 0.3383(11) 0.144(7) Uani 1 1 d G U . . .
C98 C 0.583(2) 0.8557(10) 0.3312(11) 0.153(9) Uani 1 1 d G U . . .
H98 H 0.5758 0.8119 0.3156 0.184 Uiso 1 1 calc R U . . .
C99 C 0.4805(16) 0.8889(12) 0.3470(11) 0.153(9) Uani 1 1 d G U . . .
H99 H 0.4027 0.8677 0.3421 0.184 Uiso 1 1 calc R U . . .
C100 C 0.491(2) 0.9529(13) 0.3699(13) 0.182(13) Uani 1 1 d G U . . .
H100 H 0.4211 0.9756 0.3807 0.219 Uiso 1 1 calc R U . . .
C101 C 0.605(3) 0.9838(11) 0.3770(14) 0.205(18) Uani 1 1 d G U . . .
H101 H 0.6127 1.0276 0.3927 0.246 Uiso 1 1 calc R U . . .
C102 C 0.708(2) 0.9507(13) 0.3612(14) 0.192(16) Uani 1 1 d G U . . .
H102 H 0.7859 0.9718 0.3661 0.231 Uiso 1 1 calc R U . . .
C103 C 1.255(2) 0.7724(12) 0.4749(8) 0.159(8) Uani 1 1 d G U . . .
C104 C 1.350(2) 0.8176(12) 0.4871(10) 0.153(9) Uani 1 1 d G U . . .
H104 H 1.3784 0.8423 0.4557 0.184 Uiso 1 1 calc R U . . .
C105 C 1.403(2) 0.8266(12) 0.5452(12) 0.182(13) Uani 1 1 d G U . . .
H105 H 1.4678 0.8574 0.5535 0.219 Uiso 1 1 calc R U . . .
C106 C 1.361(3) 0.7904(15) 0.5911(8) 0.195(15) Uani 1 1 d G U . . .
H106 H 1.3972 0.7965 0.6308 0.235 Uiso 1 1 calc R U . . .
C107 C 1.266(2) 0.7452(14) 0.5789(9) 0.185(13) Uani 1 1 d G U . . .
H107 H 1.2371 0.7205 0.6103 0.222 Uiso 1 1 calc R U . . .
C108 C 1.213(2) 0.7362(11) 0.5208(11) 0.157(9) Uani 1 1 d G U . . .
H108 H 1.1477 0.7054 0.5125 0.189 Uiso 1 1 calc R U . . .
C109 C 1.4244(17) 0.6737(12) 0.1936(10) 0.147(7) Uani 1 1 d G U . . .
C110 C 1.527(2) 0.7124(9) 0.1877(10) 0.139(7) Uani 1 1 d G U . . .
H110 H 1.5279 0.7578 0.1992 0.167 Uiso 1 1 calc R U . . .
C111 C 1.6291(17) 0.6849(13) 0.1651(11) 0.164(10) Uani 1 1 d G U . . .
H111 H 1.6993 0.7114 0.1611 0.197 Uiso 1 1 calc R U . . .
C112 C 1.6282(19) 0.6186(14) 0.1482(11) 0.173(11) Uani 1 1 d G U . . .
H112 H 1.6978 0.5998 0.1327 0.208 Uiso 1 1 calc R U . . .
C113 C 1.525(2) 0.5798(10) 0.1541(11) 0.165(10) Uani 1 1 d G U . . .
H113 H 1.5247 0.5345 0.1426 0.198 Uiso 1 1 calc R U . . .
C114 C 1.4235(19) 0.6074(11) 0.1768(11) 0.156(9) Uani 1 1 d G U . . .
H114 H 1.3533 0.5809 0.1808 0.187 Uiso 1 1 calc R U . . .
C121 C 1.125(4) 0.578(3) 0.398(2) 0.22(2) Uani 1 1 d D U . . .
H12A H 1.1903 0.5555 0.3799 0.337 Uiso 1 1 calc R U . . .
H12B H 1.1433 0.6254 0.4022 0.337 Uiso 1 1 calc R U . . .
H12C H 1.0472 0.5715 0.3737 0.337 Uiso 1 1 calc R U . . .
C122 C 1.114(4) 0.551(3) 0.459(2) 0.26(2) Uani 1 1 d D U . . .
H12D H 1.1766 0.5155 0.4640 0.307 Uiso 1 1 calc R U . . .
H12E H 1.1416 0.5863 0.4877 0.307 Uiso 1 1 calc R U . . .
C123 C 1.001(4) 0.523(3) 0.4796(19) 0.207(19) Uani 1 1 d D U . . .
H12F H 0.9551 0.5607 0.4939 0.248 Uiso 1 1 calc R U . . .
H12G H 0.9524 0.5050 0.4436 0.248 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N22 1.948(14) . ?
Ir1 N1 1.949(14) . ?
Ir1 C8 2.008(15) . ?
Ir1 N55 2.019(14) . ?
Ir1 C29 2.039(16) . ?
Ir1 N43 2.121(15) . ?
Zn1 N80 1.96(3) . ?
Zn1 N67 2.00(3) . ?
Zn1 N74 2.01(3) . ?
Zn1 N86 2.08(3) . ?
Zn1 N52 2.14(2) . ?
P1 F5 1.523(17) . ?
P1 F1 1.525(18) . ?
P1 F2 1.526(16) . ?
P1 F3 1.552(18) . ?
P1 F6 1.566(18) . ?
P1 F4 1.573(16) . ?
N1 C6 1.45(3) . ?
N1 C2 1.46(3) . ?
N22 C27 1.41(3) . ?
N22 C23 1.52(3) . ?
N43 C48 1.33(3) . ?
N43 C44 1.37(3) . ?
N52 C53 1.29(3) . ?
N52 C51 1.40(4) . ?
N55 C60 1.42(2) . ?
N55 C56 1.51(3) . ?
N64 C65 1.33(3) . ?
N64 C63 1.34(4) . ?
N67 C68 1.39(3) . ?
N67 C71 1.40(4) . ?
N74 C75 1.38(4) . ?
N74 C73 1.46(4) . ?
N80 C79 1.41(4) . ?
N80 C81 1.51(4) . ?
N86 C85 1.34(4) . ?
N86 C87 1.40(4) . ?
C2 C3 1.37(3) . ?
C2 C7 1.49(4) . ?
C3 C4 1.36(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.30(3) . ?
C4 C13 1.531(17) . ?
C5 C6 1.36(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.34(3) . ?
C7 C8 1.425(18) . ?
C8 C9 1.427(18) . ?
C9 C10 1.36(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.41(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.53(4) . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C20 1.63(3) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C21 1.55(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.34(4) . ?
C23 C28 1.52(4) . ?
C24 C25 1.36(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.43(4) . ?
C25 C34 1.48(4) . ?
C26 C27 1.41(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.31(4) . ?
C28 C29 1.45(4) . ?
C29 C30 1.39(3) . ?
C30 C31 1.48(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.43(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.34(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.62(4) . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C41 1.55(4) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C42 1.51(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.38(3) . ?
C44 C56 1.49(3) . ?
C45 C46 1.32(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.40(4) . ?
C46 C49 1.56(4) . ?
C47 C48 1.41(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.34(3) . ?
C49 C50 1.40(4) . ?
C50 C51 1.34(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.45(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C57 1.36(3) . ?
C57 C58 1.35(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(4) . ?
C58 C61 1.45(4) . ?
C59 C60 1.35(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.36(4) . ?
C61 C62 1.38(4) . ?
C62 C63 1.47(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.43(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C68 C72 1.51(4) . ?
C68 C69 1.52(4) . ?
C69 C70 1.48(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.53(4) . ?
C70 H70 0.9500 . ?
C71 C90 1.35(4) . ?
C72 C73 1.27(4) . ?
C72 C91 1.528(18) . ?
C73 C77 1.38(4) . ?
C75 C78 1.39(4) . ?
C75 C76 1.54(4) . ?
C76 C77 1.38(4) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C97 1.44(4) . ?
C78 C79 1.45(4) . ?
C79 C83 1.49(5) . ?
C81 C82 1.39(5) . ?
C81 C84 1.43(4) . ?
C82 C83 1.36(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.41(4) . ?
C84 C103 1.54(4) . ?
C85 C89 1.46(4) . ?
C87 C88 1.41(4) . ?
C87 C90 1.44(4) . ?
C88 C89 1.38(4) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C109 1.47(3) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C121 C122 1.49(2) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 C123 1.48(2) . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C123 C123 1.31(7) 2_766 ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Ir1 N1 172.5(9) . . ?
N22 Ir1 C8 95.2(8) . . ?
N1 Ir1 C8 78.6(8) . . ?
N22 Ir1 N55 90.1(8) . . ?
N1 Ir1 N55 96.2(8) . . ?
C8 Ir1 N55 174.5(8) . . ?
N22 Ir1 C29 80.5(10) . . ?
N1 Ir1 C29 95.2(10) . . ?
C8 Ir1 C29 89.9(10) . . ?
N55 Ir1 C29 92.4(9) . . ?
N22 Ir1 N43 94.5(8) . . ?
N1 Ir1 N43 90.6(8) . . ?
C8 Ir1 N43 98.9(9) . . ?
N55 Ir1 N43 79.2(7) . . ?
C29 Ir1 N43 170.3(9) . . ?
N80 Zn1 N67 166.2(10) . . ?
N80 Zn1 N74 88.5(11) . . ?
N67 Zn1 N74 89.1(11) . . ?
N80 Zn1 N86 90.3(11) . . ?
N67 Zn1 N86 87.7(10) . . ?
N74 Zn1 N86 161.7(9) . . ?
N80 Zn1 N52 94.7(9) . . ?
N67 Zn1 N52 99.1(9) . . ?
N74 Zn1 N52 98.1(8) . . ?
N86 Zn1 N52 100.2(9) . . ?
F5 P1 F1 112(2) . . ?
F5 P1 F2 89.0(16) . . ?
F1 P1 F2 82.7(19) . . ?
F5 P1 F3 151(2) . . ?
F1 P1 F3 95(2) . . ?
F2 P1 F3 85.5(18) . . ?
F5 P1 F6 74.8(18) . . ?
F1 P1 F6 173(2) . . ?
F2 P1 F6 97.0(19) . . ?
F3 P1 F6 78(2) . . ?
F5 P1 F4 94.7(16) . . ?
F1 P1 F4 99.0(19) . . ?
F2 P1 F4 175(2) . . ?
F3 P1 F4 89.6(17) . . ?
F6 P1 F4 80.7(17) . . ?
C6 N1 C2 111.7(17) . . ?
C6 N1 Ir1 126.0(15) . . ?
C2 N1 Ir1 122.1(15) . . ?
C27 N22 C23 110.3(19) . . ?
C27 N22 Ir1 129.2(16) . . ?
C23 N22 Ir1 119.3(15) . . ?
C48 N43 C44 116.0(19) . . ?
C48 N43 Ir1 126.8(17) . . ?
C44 N43 Ir1 117.1(15) . . ?
C53 N52 C51 118(2) . . ?
C53 N52 Zn1 122.0(19) . . ?
C51 N52 Zn1 119.8(18) . . ?
C60 N55 C56 111.4(17) . . ?
C60 N55 Ir1 131.7(14) . . ?
C56 N55 Ir1 116.7(13) . . ?
C65 N64 C63 119(3) . . ?
C68 N67 C71 105(2) . . ?
C68 N67 Zn1 129(2) . . ?
C71 N67 Zn1 126(2) . . ?
C75 N74 C73 102(3) . . ?
C75 N74 Zn1 128(2) . . ?
C73 N74 Zn1 130(2) . . ?
C79 N80 C81 98(3) . . ?
C79 N80 Zn1 131(2) . . ?
C81 N80 Zn1 131(2) . . ?
C85 N86 C87 106(3) . . ?
C85 N86 Zn1 126(2) . . ?
C87 N86 Zn1 127(2) . . ?
C3 C2 N1 121(2) . . ?
C3 C2 C7 130(2) . . ?
N1 C2 C7 107.7(19) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 115(2) . . ?
C5 C4 C13 124(3) . . ?
C3 C4 C13 121(2) . . ?
C4 C5 C6 128(3) . . ?
C4 C5 H5 116.1 . . ?
C6 C5 H5 116.1 . . ?
C5 C6 N1 119(2) . . ?
C5 C6 H6 120.3 . . ?
N1 C6 H6 120.3 . . ?
C12 C7 C8 126(3) . . ?
C12 C7 C2 120(2) . . ?
C8 C7 C2 113(2) . . ?
C7 C8 C9 110(2) . . ?
C7 C8 Ir1 117.9(16) . . ?
C9 C8 Ir1 131.0(16) . . ?
C10 C9 C8 129(2) . . ?
C10 C9 H9 115.5 . . ?
C8 C9 H9 115.5 . . ?
C9 C10 C11 113(3) . . ?
C9 C10 H10 123.6 . . ?
C11 C10 H10 123.6 . . ?
C10 C11 C12 125(3) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
C7 C12 C11 116(3) . . ?
C7 C12 H12 122.1 . . ?
C11 C12 H12 122.1 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C4 118.2(17) . . ?
C18 C13 C4 121.8(17) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C19 118.2(18) . . ?
C15 C14 C19 121.7(18) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C20 121.4(18) . . ?
C17 C16 C20 118.6(18) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C21 116.5(18) . . ?
C13 C18 C21 123.4(18) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 C28 126(3) . . ?
C24 C23 N22 125(3) . . ?
C28 C23 N22 109(2) . . ?
C23 C24 C25 120(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 121(3) . . ?
C24 C25 C34 120(3) . . ?
C26 C25 C34 118(3) . . ?
C27 C26 C25 117(3) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
N22 C27 C26 126(3) . . ?
N22 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
C33 C28 C29 123(3) . . ?
C33 C28 C23 125(3) . . ?
C29 C28 C23 113(2) . . ?
C30 C29 C28 117(2) . . ?
C30 C29 Ir1 125(2) . . ?
C28 C29 Ir1 117.7(17) . . ?
C29 C30 C31 120(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 116(3) . . ?
C32 C31 H31 121.8 . . ?
C30 C31 H31 121.8 . . ?
C33 C32 C31 121(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C28 C33 C32 122(4) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C25 119(3) . . ?
C39 C34 C25 121(3) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C40 124(2) . . ?
C36 C35 C40 116(2) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C41 122(3) . . ?
C38 C37 C41 118(3) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 C42 120(3) . . ?
C34 C39 C42 120(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N43 C44 C45 121(2) . . ?
N43 C44 C56 115(2) . . ?
C45 C44 C56 124(2) . . ?
C46 C45 C44 122(3) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 121(3) . . ?
C45 C46 C49 122(3) . . ?
C47 C46 C49 117(2) . . ?
C46 C47 C48 114(2) . . ?
C46 C47 H47 123.0 . . ?
C48 C47 H47 123.0 . . ?
N43 C48 C47 126(3) . . ?
N43 C48 H48 116.9 . . ?
C47 C48 H48 116.9 . . ?
C54 C49 C50 118(3) . . ?
C54 C49 C46 124(2) . . ?
C50 C49 C46 118(3) . . ?
C51 C50 C49 122(3) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 N52 121(3) . . ?
C50 C51 H51 119.7 . . ?
N52 C51 H51 119.7 . . ?
N52 C53 C54 123(3) . . ?
N52 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
C49 C54 C53 118(3) . . ?
C49 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C57 C56 C44 127(2) . . ?
C57 C56 N55 121(2) . . ?
C44 C56 N55 112(2) . . ?
C58 C57 C56 124(3) . . ?
C58 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C57 C58 C59 115(3) . . ?
C57 C58 C61 124(3) . . ?
C59 C58 C61 120(2) . . ?
C60 C59 C58 124(2) . . ?
C60 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C59 C60 N55 123(2) . . ?
C59 C60 H60 118.4 . . ?
N55 C60 H60 118.4 . . ?
C66 C61 C62 116(3) . . ?
C66 C61 C58 122(3) . . ?
C62 C61 C58 122(3) . . ?
C61 C62 C63 119(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
N64 C63 C62 121(3) . . ?
N64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
N64 C65 C66 121(3) . . ?
N64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 123(3) . . ?
C61 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
N67 C68 C72 121(3) . . ?
N67 C68 C69 117(3) . . ?
C72 C68 C69 122(3) . . ?
C70 C69 C68 100(3) . . ?
C70 C69 H69 130.2 . . ?
C68 C69 H69 130.2 . . ?
C69 C70 C71 108(3) . . ?
C69 C70 H70 125.9 . . ?
C71 C70 H70 125.9 . . ?
C90 C71 N67 131(3) . . ?
C90 C71 C70 119(3) . . ?
N67 C71 C70 110(3) . . ?
C73 C72 C68 130(3) . . ?
C73 C72 C91 119(3) . . ?
C68 C72 C91 111(3) . . ?
C72 C73 C77 126(3) . . ?
C72 C73 N74 121(3) . . ?
C77 C73 N74 113(3) . . ?
N74 C75 C78 127(3) . . ?
N74 C75 C76 112(3) . . ?
C78 C75 C76 121(3) . . ?
C77 C76 C75 103(3) . . ?
C77 C76 H76 128.6 . . ?
C75 C76 H76 128.6 . . ?
C73 C77 C76 110(3) . . ?
C73 C77 H77 125.1 . . ?
C76 C77 H77 125.1 . . ?
C75 C78 C97 121(3) . . ?
C75 C78 C79 122(3) . . ?
C97 C78 C79 117(3) . . ?
N80 C79 C78 123(3) . . ?
N80 C79 C83 113(3) . . ?
C78 C79 C83 124(3) . . ?
C82 C81 C84 129(3) . . ?
C82 C81 N80 114(3) . . ?
C84 C81 N80 116(3) . . ?
C83 C82 C81 107(4) . . ?
C83 C82 H82 126.6 . . ?
C81 C82 H82 126.6 . . ?
C82 C83 C79 107(4) . . ?
C82 C83 H83 126.5 . . ?
C79 C83 H83 126.5 . . ?
C85 C84 C81 130(3) . . ?
C85 C84 C103 116(3) . . ?
C81 C84 C103 114(3) . . ?
N86 C85 C84 126(3) . . ?
N86 C85 C89 111(3) . . ?
C84 C85 C89 123(3) . . ?
N86 C87 C88 109(3) . . ?
N86 C87 C90 125(3) . . ?
C88 C87 C90 125(3) . . ?
C89 C88 C87 108(3) . . ?
C89 C88 H88 125.8 . . ?
C87 C88 H88 125.8 . . ?
C88 C89 C85 105(3) . . ?
C88 C89 H89 127.7 . . ?
C85 C89 H89 127.7 . . ?
C71 C90 C87 120(3) . . ?
C71 C90 C109 121(3) . . ?
C87 C90 C109 119(3) . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C72 123(2) . . ?
C96 C91 C72 117(2) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C78 119(2) . . ?
C102 C97 C78 120(2) . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C84 118(2) . . ?
C108 C103 C84 122(2) . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C103 C108 H108 120.0 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C90 121.3(19) . . ?
C114 C109 C90 118.7(19) . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C123 C122 C121 125(4) . . ?
C123 C122 H12D 106.0 . . ?
C121 C122 H12D 106.0 . . ?
C123 C122 H12E 106.0 . . ?
C121 C122 H12E 106.0 . . ?
H12D C122 H12E 106.3 . . ?
C123 C123 C122 125(6) 2_766 . ?
C123 C123 H12F 106.2 2_766 . ?
C122 C123 H12F 106.2 . . ?
C123 C123 H12G 106.2 2_766 . ?
C122 C123 H12G 106.2 . . ?
H12F C123 H12G 106.4 . . ?

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
C6 N1 C2 C3 -11(3) . . . . ?
Ir1 N1 C2 C3 164(2) . . . . ?
C6 N1 C2 C7 -178(2) . . . . ?
Ir1 N1 C2 C7 -3(3) . . . . ?
N1 C2 C3 C4 6(4) . . . . ?
C7 C2 C3 C4 170(3) . . . . ?
C2 C3 C4 C5 -2(4) . . . . ?
C2 C3 C4 C13 -177(2) . . . . ?
C3 C4 C5 C6 3(5) . . . . ?
C13 C4 C5 C6 178(3) . . . . ?
C4 C5 C6 N1 -9(5) . . . . ?
C2 N1 C6 C5 11(3) . . . . ?
Ir1 N1 C6 C5 -163(2) . . . . ?
C3 C2 C7 C12 22(5) . . . . ?
N1 C2 C7 C12 -173(2) . . . . ?
C3 C2 C7 C8 -161(3) . . . . ?
N1 C2 C7 C8 4(3) . . . . ?
C12 C7 C8 C9 0(4) . . . . ?
C2 C7 C8 C9 -176(2) . . . . ?
C12 C7 C8 Ir1 172(2) . . . . ?
C2 C7 C8 Ir1 -5(3) . . . . ?
C7 C8 C9 C10 -6(4) . . . . ?
Ir1 C8 C9 C10 -176(2) . . . . ?
C8 C9 C10 C11 7(5) . . . . ?
C9 C10 C11 C12 -2(5) . . . . ?
C8 C7 C12 C11 3(5) . . . . ?
C2 C7 C12 C11 180(3) . . . . ?
C10 C11 C12 C7 -2(5) . . . . ?
C5 C4 C13 C14 -96(3) . . . . ?
C3 C4 C13 C14 79(3) . . . . ?
C5 C4 C13 C18 83(3) . . . . ?
C3 C4 C13 C18 -103(3) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C4 C13 C14 C15 178(2) . . . . ?
C18 C13 C14 C19 -176(2) . . . . ?
C4 C13 C14 C19 2(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C19 C14 C15 C16 176(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C20 178(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C20 C16 C17 C18 -178(2) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C18 C21 -178(2) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C4 C13 C18 C17 -178(2) . . . . ?
C14 C13 C18 C21 178(2) . . . . ?
C4 C13 C18 C21 0(3) . . . . ?
C27 N22 C23 C24 3(4) . . . . ?
Ir1 N22 C23 C24 171(2) . . . . ?
C27 N22 C23 C28 -179(2) . . . . ?
Ir1 N22 C23 C28 -11(3) . . . . ?
C28 C23 C24 C25 -175(3) . . . . ?
N22 C23 C24 C25 3(5) . . . . ?
C23 C24 C25 C26 -6(5) . . . . ?
C23 C24 C25 C34 -180(3) . . . . ?
C24 C25 C26 C27 4(5) . . . . ?
C34 C25 C26 C27 177(3) . . . . ?
C23 N22 C27 C26 -6(4) . . . . ?
Ir1 N22 C27 C26 -173(2) . . . . ?
C25 C26 C27 N22 3(5) . . . . ?
C24 C23 C28 C33 10(5) . . . . ?
N22 C23 C28 C33 -168(3) . . . . ?
C24 C23 C28 C29 -174(3) . . . . ?
N22 C23 C28 C29 8(3) . . . . ?
C33 C28 C29 C30 -3(5) . . . . ?
C23 C28 C29 C30 -179(2) . . . . ?
C33 C28 C29 Ir1 173(3) . . . . ?
C23 C28 C29 Ir1 -3(3) . . . . ?
C28 C29 C30 C31 1(4) . . . . ?
Ir1 C29 C30 C31 -175(2) . . . . ?
C29 C30 C31 C32 -1(4) . . . . ?
C30 C31 C32 C33 3(5) . . . . ?
C29 C28 C33 C32 5(6) . . . . ?
C23 C28 C33 C32 -179(3) . . . . ?
C31 C32 C33 C28 -5(6) . . . . ?
C24 C25 C34 C35 69(4) . . . . ?
C26 C25 C34 C35 -105(3) . . . . ?
C24 C25 C34 C39 -113(3) . . . . ?
C26 C25 C34 C39 74(4) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C25 C34 C35 C36 178(2) . . . . ?
C39 C34 C35 C40 -175(3) . . . . ?
C25 C34 C35 C40 3(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C40 C35 C36 C37 175(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C41 180(3) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C41 C37 C38 C39 -180(3) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C37 C38 C39 C42 -174(3) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C25 C34 C39 C38 -178(2) . . . . ?
C35 C34 C39 C42 174(3) . . . . ?
C25 C34 C39 C42 -4(3) . . . . ?
C48 N43 C44 C45 4(3) . . . . ?
Ir1 N43 C44 C45 -178.2(17) . . . . ?
C48 N43 C44 C56 -176(2) . . . . ?
Ir1 N43 C44 C56 1(3) . . . . ?
N43 C44 C45 C46 -6(4) . . . . ?
C56 C44 C45 C46 174(2) . . . . ?
C44 C45 C46 C47 8(4) . . . . ?
C44 C45 C46 C49 176(2) . . . . ?
C45 C46 C47 C48 -7(4) . . . . ?
C49 C46 C47 C48 -176(2) . . . . ?
C44 N43 C48 C47 -5(4) . . . . ?
Ir1 N43 C48 C47 178(2) . . . . ?
C46 C47 C48 N43 6(4) . . . . ?
C45 C46 C49 C54 -32(4) . . . . ?
C47 C46 C49 C54 136(3) . . . . ?
C45 C46 C49 C50 149(3) . . . . ?
C47 C46 C49 C50 -43(4) . . . . ?
C54 C49 C50 C51 -3(5) . . . . ?
C46 C49 C50 C51 176(3) . . . . ?
C49 C50 C51 N52 1(6) . . . . ?
C53 N52 C51 C50 1(5) . . . . ?
Zn1 N52 C51 C50 -171(3) . . . . ?
C51 N52 C53 C54 -2(4) . . . . ?
Zn1 N52 C53 C54 170.7(18) . . . . ?
C50 C49 C54 C53 2(4) . . . . ?
C46 C49 C54 C53 -176(2) . . . . ?
N52 C53 C54 C49 0(4) . . . . ?
N43 C44 C56 C57 -179(3) . . . . ?
C45 C44 C56 C57 0(4) . . . . ?
N43 C44 C56 N55 -1(3) . . . . ?
C45 C44 C56 N55 179(2) . . . . ?
C60 N55 C56 C57 3(3) . . . . ?
Ir1 N55 C56 C57 178(2) . . . . ?
C60 N55 C56 C44 -176(2) . . . . ?
Ir1 N55 C56 C44 -1(3) . . . . ?
C44 C56 C57 C58 175(3) . . . . ?
N55 C56 C57 C58 -4(4) . . . . ?
C56 C57 C58 C59 4(4) . . . . ?
C56 C57 C58 C61 178(3) . . . . ?
C57 C58 C59 C60 -3(5) . . . . ?
C61 C58 C59 C60 -178(3) . . . . ?
C58 C59 C60 N55 2(4) . . . . ?
C56 N55 C60 C59 -2(3) . . . . ?
Ir1 N55 C60 C59 -176(2) . . . . ?
C57 C58 C61 C66 146(3) . . . . ?
C59 C58 C61 C66 -40(4) . . . . ?
C57 C58 C61 C62 -34(4) . . . . ?
C59 C58 C61 C62 140(3) . . . . ?
C66 C61 C62 C63 -3(4) . . . . ?
C58 C61 C62 C63 177(2) . . . . ?
C65 N64 C63 C62 3(4) . . . . ?
C61 C62 C63 N64 -1(4) . . . . ?
C63 N64 C65 C66 -1(4) . . . . ?
C62 C61 C66 C65 4(4) . . . . ?
C58 C61 C66 C65 -176(3) . . . . ?
N64 C65 C66 C61 -2(4) . . . . ?
C71 N67 C68 C72 -170(3) . . . . ?
Zn1 N67 C68 C72 12(4) . . . . ?
C71 N67 C68 C69 8(3) . . . . ?
Zn1 N67 C68 C69 -170(2) . . . . ?
N67 C68 C69 C70 -4(3) . . . . ?
C72 C68 C69 C70 174(3) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C68 N67 C71 C90 178(3) . . . . ?
Zn1 N67 C71 C90 -4(5) . . . . ?
C68 N67 C71 C70 -9(3) . . . . ?
Zn1 N67 C71 C70 169.2(18) . . . . ?
C69 C70 C71 C90 -179(3) . . . . ?
C69 C70 C71 N67 7(3) . . . . ?
N67 C68 C72 C73 -11(5) . . . . ?
C69 C68 C72 C73 171(3) . . . . ?
N67 C68 C72 C91 174(2) . . . . ?
C69 C68 C72 C91 -5(4) . . . . ?
C68 C72 C73 C77 -175(3) . . . . ?
C91 C72 C73 C77 1(5) . . . . ?
C68 C72 C73 N74 5(5) . . . . ?
C91 C72 C73 N74 -179(2) . . . . ?
C75 N74 C73 C72 174(3) . . . . ?
Zn1 N74 C73 C72 -2(4) . . . . ?
C75 N74 C73 C77 -6(3) . . . . ?
Zn1 N74 C73 C77 178(2) . . . . ?
C73 N74 C75 C78 -177(3) . . . . ?
Zn1 N74 C75 C78 0(4) . . . . ?
C73 N74 C75 C76 6(3) . . . . ?
Zn1 N74 C75 C76 -177.2(17) . . . . ?
N74 C75 C76 C77 -5(3) . . . . ?
C78 C75 C76 C77 178(3) . . . . ?
C72 C73 C77 C76 -177(3) . . . . ?
N74 C73 C77 C76 3(4) . . . . ?
C75 C76 C77 C73 1(3) . . . . ?
N74 C75 C78 C97 -176(3) . . . . ?
C76 C75 C78 C97 1(4) . . . . ?
N74 C75 C78 C79 8(5) . . . . ?
C76 C75 C78 C79 -175(3) . . . . ?
C81 N80 C79 C78 170(3) . . . . ?
Zn1 N80 C79 C78 -4(5) . . . . ?
C81 N80 C79 C83 -5(4) . . . . ?
Zn1 N80 C79 C83 -179(3) . . . . ?
C75 C78 C79 N80 -6(5) . . . . ?
C97 C78 C79 N80 178(3) . . . . ?
C75 C78 C79 C83 168(3) . . . . ?
C97 C78 C79 C83 -8(5) . . . . ?
C79 N80 C81 C82 10(4) . . . . ?
Zn1 N80 C81 C82 -176(3) . . . . ?
C79 N80 C81 C84 -176(3) . . . . ?
Zn1 N80 C81 C84 -2(4) . . . . ?
C84 C81 C82 C83 176(4) . . . . ?
N80 C81 C82 C83 -11(5) . . . . ?
C81 C82 C83 C79 7(5) . . . . ?
N80 C79 C83 C82 -1(5) . . . . ?
C78 C79 C83 C82 -175(4) . . . . ?
C82 C81 C84 C85 177(4) . . . . ?
N80 C81 C84 C85 5(5) . . . . ?
C82 C81 C84 C103 -6(5) . . . . ?
N80 C81 C84 C103 -179(2) . . . . ?
C87 N86 C85 C84 180(3) . . . . ?
Zn1 N86 C85 C84 -5(5) . . . . ?
C87 N86 C85 C89 1(3) . . . . ?
Zn1 N86 C85 C89 175.6(19) . . . . ?
C81 C84 C85 N86 -1(6) . . . . ?
C103 C84 C85 N86 -177(3) . . . . ?
C81 C84 C85 C89 178(3) . . . . ?
C103 C84 C85 C89 2(5) . . . . ?
C85 N86 C87 C88 4(3) . . . . ?
Zn1 N86 C87 C88 -171.3(18) . . . . ?
C85 N86 C87 C90 -178(3) . . . . ?
Zn1 N86 C87 C90 7(4) . . . . ?
N86 C87 C88 C89 -7(3) . . . . ?
C90 C87 C88 C89 175(3) . . . . ?
C87 C88 C89 C85 7(3) . . . . ?
N86 C85 C89 C88 -5(3) . . . . ?
C84 C85 C89 C88 176(3) . . . . ?
N67 C71 C90 C87 -10(5) . . . . ?
C70 C71 C90 C87 178(2) . . . . ?
N67 C71 C90 C109 -180(3) . . . . ?
C70 C71 C90 C109 8(4) . . . . ?
N86 C87 C90 C71 8(4) . . . . ?
C88 C87 C90 C71 -174(3) . . . . ?
N86 C87 C90 C109 178(3) . . . . ?
C88 C87 C90 C109 -4(4) . . . . ?
C73 C72 C91 C92 -66(4) . . . . ?
C68 C72 C91 C92 111(3) . . . . ?
C73 C72 C91 C96 109(3) . . . . ?
C68 C72 C91 C96 -74(3) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C72 C91 C92 C93 175(3) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C72 C91 C96 C95 -175(3) . . . . ?
C75 C78 C97 C98 72(3) . . . . ?
C79 C78 C97 C98 -111(3) . . . . ?
C75 C78 C97 C102 -102(3) . . . . ?
C79 C78 C97 C102 75(3) . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
C78 C97 C98 C99 -174(3) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C97 0.0 . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C78 C97 C102 C101 174(3) . . . . ?
C85 C84 C103 C104 70(3) . . . . ?
C81 C84 C103 C104 -107(3) . . . . ?
C85 C84 C103 C108 -117(3) . . . . ?
C81 C84 C103 C108 66(3) . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C84 C103 C104 C105 173(2) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C103 0.0 . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C84 C103 C108 C107 -173(3) . . . . ?
C71 C90 C109 C110 93(3) . . . . ?
C87 C90 C109 C110 -78(3) . . . . ?
C71 C90 C109 C114 -86(3) . . . . ?
C87 C90 C109 C114 103(3) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C90 C109 C110 C111 -179(2) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C90 C109 C114 C113 179(2) . . . . ?
C121 C122 C123 C123 152(7) . . . 2_766 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Dichloromethane/hexane/pentane
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1472897'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_1b                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Likely occupied by highly disordered solvent, leading to weak
 diffraction of crystals.
;
_vrf_PLAT973_1b                  
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       3.00 eA-3  
RESPONSE: All crystals poor quality, the best available was chosen.  This peak
 likely not stastically significant anyway, given electron density in iridium.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C149 H107 Cl3 F6 Ir N14 P Zn2'
_chemical_formula_moiety         'C148 H106 Ir N14 Zn2, F6 P, C H Cl3'
_chemical_formula_weight         2667.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4270(12)
_cell_length_b                   33.261(4)
_cell_length_c                   37.861(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.978(2)
_cell_angle_gamma                90.0000
_cell_volume                     14381(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4762
_cell_measurement_theta_min      18.90
_cell_measurement_theta_max      47.00
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5424.00
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.969

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            181084
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             25911
_reflns_number_gt                13056
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.3451
_refine_ls_wR_factor_gt          0.2698
_refine_ls_number_restraints     195
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         25911
_refine_ls_number_parameters     1597
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00021(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn -1.5491 0.6778
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21858(4) 0.83531(2) 0.45511(2) 0.0701(2) Uani 1 1 d . . . . .
Zn1 Zn 0.25263(13) 0.72421(5) 0.17574(4) 0.0776(4) Uani 1 1 d . . . . .
Zn2 Zn 0.83792(14) 0.57837(5) 0.41253(5) 0.0820(4) Uani 1 1 d . . . . .
Cl17 Cl 0.2278(8) 0.4081(4) 0.3981(3) 0.255(5) Uani 1 1 d . . . . .
Cl18 Cl 0.4607(8) 0.3797(2) 0.3971(3) 0.208(3) Uani 1 1 d . . . . .
Cl19 Cl 0.3596(7) 0.3968(3) 0.4631(3) 0.218(4) Uani 1 1 d . . . . .
P1 P 0.7157(5) 0.80314(18) 0.38127(12) 0.1364(18) Uani 1 1 d D U . . .
F1 F 0.6710(14) 0.8471(4) 0.3707(4) 0.216(5) Uani 1 1 d D U . . .
F2 F 0.5772(12) 0.7946(5) 0.3801(4) 0.247(6) Uani 1 1 d D U . . .
F3 F 0.7084(15) 0.8152(5) 0.4195(3) 0.261(6) Uani 1 1 d D U . . .
F4 F 0.7616(17) 0.7615(5) 0.3919(4) 0.266(7) Uani 1 1 d D U . . .
F5 F 0.7177(15) 0.7905(5) 0.3440(3) 0.243(6) Uani 1 1 d D U . . .
F6 F 0.8467(13) 0.8112(6) 0.3844(5) 0.277(7) Uani 1 1 d D U . . .
N1 N 0.0872(9) 0.8019(3) 0.4755(2) 0.080(3) Uani 1 1 d . . . . .
N22 N 0.3407(8) 0.8754(3) 0.4414(2) 0.077(2) Uani 1 1 d . . . . .
N43 N 0.1885(7) 0.8135(3) 0.4029(2) 0.071(2) Uani 1 1 d . . . . .
N52 N 0.1993(8) 0.7390(3) 0.2280(2) 0.076(2) Uani 1 1 d . . . . .
N55 N 0.3304(8) 0.7862(3) 0.4530(2) 0.072(2) Uani 1 1 d . . . . .
N64 N 0.7081(9) 0.6212(3) 0.4256(3) 0.085(3) Uani 1 1 d . . . . .
N67 N 0.1081(8) 0.7437(3) 0.1469(2) 0.077(2) Uani 1 1 d . . . . .
N74 N 0.3262(9) 0.7794(3) 0.1677(3) 0.085(3) Uani 1 1 d . . . . .
N80 N 0.4145(9) 0.7019(3) 0.1902(2) 0.079(2) Uani 1 1 d . . . . .
N86 N 0.1967(9) 0.6660(3) 0.1689(2) 0.079(2) Uani 1 1 d . . . . .
N115 N 0.9123(8) 0.5744(3) 0.4618(3) 0.081(3) Uani 1 1 d . . . . .
N122 N 0.9605(10) 0.6209(3) 0.4008(3) 0.091(3) Uani 1 1 d . . . . .
N128 N 0.8007(10) 0.5721(4) 0.3602(3) 0.091(3) Uani 1 1 d . . . . .
N134 N 0.7514(9) 0.5255(3) 0.4221(3) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.0810(10) 0.8036(4) 0.5123(3) 0.073(3) Uani 1 1 d . . . . .
C3 C -0.0172(10) 0.7881(4) 0.5285(3) 0.077(3) Uani 1 1 d . . . . .
H3 H -0.0205 0.7887 0.5535 0.093 Uiso 1 1 calc R U . . .
C4 C -0.1108(10) 0.7718(4) 0.5086(3) 0.076(3) Uani 1 1 d . . . . .
C5 C -0.1003(10) 0.7700(4) 0.4719(3) 0.078(3) Uani 1 1 d . . . . .
H5 H -0.1621 0.7590 0.4575 0.094 Uiso 1 1 calc R U . . .
C6 C -0.0008(10) 0.7842(4) 0.4565(3) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.0061 0.7814 0.4317 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1790(9) 0.8248(4) 0.5295(2) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.2527(10) 0.8452(3) 0.5068(3) 0.069(3) Uani 1 1 d . . . . .
C9 C 0.3448(10) 0.8674(4) 0.5222(3) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.3960 0.8819 0.5076 0.098 Uiso 1 1 calc R U . . .
C10 C 0.3622(11) 0.8684(4) 0.5593(3) 0.091(4) Uani 1 1 d . . . . .
H10 H 0.4228 0.8847 0.5695 0.110 Uiso 1 1 calc R U . . .
C11 C 0.2910(11) 0.8457(5) 0.5812(3) 0.091(4) Uani 1 1 d . . . . .
H11 H 0.3057 0.8450 0.6061 0.109 Uiso 1 1 calc R U . . .
C12 C 0.1994(11) 0.8246(4) 0.5658(3) 0.089(4) Uani 1 1 d . . . . .
H12 H 0.1491 0.8096 0.5803 0.107 Uiso 1 1 calc R U . . .
C13 C -0.2207(10) 0.7622(4) 0.5273(3) 0.078(3) Uani 1 1 d . . . . .
C14 C -0.3045(10) 0.7932(4) 0.5312(3) 0.077(3) Uani 1 1 d . . . . .
C15 C -0.3966(11) 0.7856(4) 0.5531(3) 0.082(3) Uani 1 1 d . . . . .
H15 H -0.4531 0.8061 0.5563 0.098 Uiso 1 1 calc R U . . .
C16 C -0.4097(11) 0.7492(4) 0.5704(3) 0.083(3) Uani 1 1 d . . . . .
C17 C -0.3302(12) 0.7179(4) 0.5642(3) 0.088(4) Uani 1 1 d . . . . .
H17 H -0.3416 0.6924 0.5748 0.106 Uiso 1 1 calc R U . . .
C18 C -0.2345(10) 0.7237(4) 0.5424(3) 0.077(3) Uani 1 1 d . . . . .
C19 C -0.2929(12) 0.8320(4) 0.5126(4) 0.093(4) Uani 1 1 d . . . . .
H19A H -0.3515 0.8510 0.5210 0.112 Uiso 1 1 calc R U . . .
H19B H -0.3053 0.8279 0.4871 0.112 Uiso 1 1 calc R U . . .
H19C H -0.2143 0.8429 0.5173 0.112 Uiso 1 1 calc R U . . .
C20 C -0.5059(12) 0.7432(5) 0.5967(4) 0.106(4) Uani 1 1 d . . . . .
H20A H -0.5817 0.7503 0.5855 0.128 Uiso 1 1 calc R U . . .
H20B H -0.4908 0.7605 0.6174 0.128 Uiso 1 1 calc R U . . .
H20C H -0.5071 0.7150 0.6043 0.128 Uiso 1 1 calc R U . . .
C21 C -0.1468(13) 0.6902(4) 0.5371(4) 0.093(4) Uani 1 1 d . . . . .
H21A H -0.1703 0.6663 0.5503 0.112 Uiso 1 1 calc R U . . .
H21B H -0.0690 0.6989 0.5457 0.112 Uiso 1 1 calc R U . . .
H21C H -0.1444 0.6836 0.5119 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3078(10) 0.9157(3) 0.4406(3) 0.078(3) Uani 1 1 d . . . . .
C24 C 0.3891(11) 0.9462(4) 0.4400(4) 0.089(3) Uani 1 1 d . . . . .
H24 H 0.3633 0.9733 0.4410 0.107 Uiso 1 1 calc R U . . .
C25 C 0.5091(11) 0.9382(4) 0.4378(3) 0.085(3) Uani 1 1 d . . . . .
C26 C 0.5426(10) 0.8981(4) 0.4351(3) 0.082(3) Uani 1 1 d . . . . .
H26 H 0.6224 0.8912 0.4322 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4561(10) 0.8681(4) 0.4367(3) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.4801 0.8409 0.4344 0.094 Uiso 1 1 calc R U . . .
C28 C 0.1811(11) 0.9201(3) 0.4436(3) 0.081(3) Uani 1 1 d . . . . .
C29 C 0.1212(10) 0.8837(4) 0.4516(3) 0.086(3) Uani 1 1 d . . . . .
C30 C -0.0026(12) 0.8884(4) 0.4547(4) 0.095(4) Uani 1 1 d . . . . .
H30 H -0.0487 0.8656 0.4601 0.114 Uiso 1 1 calc R U . . .
C31 C -0.0576(13) 0.9259(5) 0.4499(6) 0.124(6) Uani 1 1 d . . . . .
H31 H -0.1394 0.9280 0.4531 0.149 Uiso 1 1 calc R U . . .
C32 C 0.0046(14) 0.9599(6) 0.4406(6) 0.135(7) Uani 1 1 d . . . . .
H32 H -0.0339 0.9848 0.4361 0.162 Uiso 1 1 calc R U . . .
C33 C 0.1235(13) 0.9563(5) 0.4382(5) 0.114(5) Uani 1 1 d . . . . .
H33 H 0.1679 0.9795 0.4326 0.137 Uiso 1 1 calc R U . . .
C34 C 0.5985(12) 0.9713(4) 0.4421(4) 0.094(4) Uani 1 1 d . . . . .
C35 C 0.6230(17) 0.9960(6) 0.4124(5) 0.125(5) Uani 1 1 d . U . . .
C36 C 0.7117(18) 1.0261(6) 0.4180(6) 0.135(6) Uani 1 1 d . U . . .
H36 H 0.7269 1.0440 0.3992 0.162 Uiso 1 1 calc R U . . .
C37 C 0.7754(14) 1.0302(4) 0.4488(5) 0.108(4) Uani 1 1 d . U . . .
C38 C 0.7431(12) 1.0069(4) 0.4758(5) 0.105(4) Uani 1 1 d . . . . .
H38 H 0.7818 1.0112 0.4981 0.126 Uiso 1 1 calc R U . . .
C39 C 0.6589(11) 0.9775(4) 0.4739(4) 0.091(4) Uani 1 1 d . . . . .
C40 C 0.545(3) 0.9903(9) 0.3784(6) 0.196(12) Uani 1 1 d . . . . .
H40A H 0.4686 0.9796 0.3847 0.235 Uiso 1 1 calc R U . . .
H40B H 0.5831 0.9714 0.3625 0.235 Uiso 1 1 calc R U . . .
H40C H 0.5343 1.0163 0.3664 0.235 Uiso 1 1 calc R U . . .
C41 C 0.8708(16) 1.0616(5) 0.4495(7) 0.148(8) Uani 1 1 d . . . . .
H41A H 0.8384 1.0874 0.4412 0.178 Uiso 1 1 calc R U . . .
H41B H 0.9334 1.0532 0.4341 0.178 Uiso 1 1 calc R U . . .
H41C H 0.9026 1.0647 0.4737 0.178 Uiso 1 1 calc R U . . .
C42 C 0.6328(16) 0.9513(5) 0.5062(4) 0.110(5) Uani 1 1 d . . . . .
H42A H 0.6521 0.9232 0.5011 0.132 Uiso 1 1 calc R U . . .
H42B H 0.5495 0.9534 0.5113 0.132 Uiso 1 1 calc R U . . .
H42C H 0.6801 0.9606 0.5266 0.132 Uiso 1 1 calc R U . . .
C44 C 0.2541(9) 0.7824(3) 0.3943(3) 0.071(3) Uani 1 1 d . . . . .
C45 C 0.2492(10) 0.7654(4) 0.3598(3) 0.079(3) Uani 1 1 d . . . . .
H45 H 0.2980 0.7434 0.3542 0.094 Uiso 1 1 calc R U . . .
C46 C 0.1711(10) 0.7818(4) 0.3342(3) 0.081(3) Uani 1 1 d . . . . .
C47 C 0.1019(10) 0.8132(4) 0.3440(3) 0.080(3) Uani 1 1 d . . . . .
H47 H 0.0466 0.8245 0.3275 0.096 Uiso 1 1 calc R U . . .
C48 C 0.1122(10) 0.8283(4) 0.3774(3) 0.082(3) Uani 1 1 d . . . . .
H48 H 0.0638 0.8504 0.3834 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1745(9) 0.7652(4) 0.2976(3) 0.075(3) Uani 1 1 d . . . . .
C50 C 0.2153(11) 0.7283(4) 0.2896(3) 0.083(3) Uani 1 1 d . . . . .
H50 H 0.2381 0.7106 0.3083 0.100 Uiso 1 1 calc R U . . .
C51 C 0.2249(11) 0.7156(4) 0.2547(3) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.2510 0.6890 0.2503 0.102 Uiso 1 1 calc R U . . .
C53 C 0.1593(10) 0.7749(4) 0.2348(3) 0.076(3) Uani 1 1 d . . . . .
H53 H 0.1396 0.7917 0.2152 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1434(11) 0.7905(4) 0.2683(3) 0.088(3) Uani 1 1 d . . . . .
H54 H 0.1132 0.8168 0.2716 0.106 Uiso 1 1 calc R U . . .
C56 C 0.3313(9) 0.7658(3) 0.4213(3) 0.068(3) Uani 1 1 d . . . . .
C57 C 0.4049(11) 0.7317(4) 0.4174(3) 0.078(3) Uani 1 1 d . . . . .
H57 H 0.4028 0.7173 0.3956 0.093 Uiso 1 1 calc R U . . .
C58 C 0.4785(10) 0.7193(4) 0.4445(3) 0.078(3) Uani 1 1 d . . . . .
C59 C 0.4781(10) 0.7402(4) 0.4755(3) 0.082(3) Uani 1 1 d . . . . .
H59 H 0.5292 0.7323 0.4946 0.099 Uiso 1 1 calc R U . . .
C60 C 0.4045(11) 0.7723(4) 0.4793(3) 0.077(3) Uani 1 1 d . . . . .
H60 H 0.4050 0.7857 0.5015 0.092 Uiso 1 1 calc R U . . .
C61 C 0.5555(10) 0.6842(4) 0.4394(3) 0.078(3) Uani 1 1 d . . . . .
C62 C 0.6589(18) 0.6816(8) 0.4553(6) 0.106(7) Uani 0.702(17) 1 d . . P A 1
H62 H 0.6817 0.7007 0.4729 0.127 Uiso 0.702(17) 1 calc R U P A 1
C63 C 0.734(2) 0.6514(7) 0.4466(7) 0.110(8) Uani 0.702(17) 1 d . . P A 1
H63 H 0.8117 0.6525 0.4567 0.132 Uiso 0.702(17) 1 calc R U P A 1
C65 C 0.5942(18) 0.6186(8) 0.4143(6) 0.110(7) Uani 0.702(17) 1 d . . P A 1
H65 H 0.5678 0.5950 0.4023 0.132 Uiso 0.702(17) 1 calc R U P A 1
C66 C 0.5159(17) 0.6494(7) 0.4197(6) 0.102(7) Uani 0.702(17) 1 d . . P A 1
H66 H 0.4375 0.6477 0.4106 0.123 Uiso 0.702(17) 1 calc R U P A 1
C62A C 0.587(4) 0.6573(11) 0.4619(11) 0.072(10) Uiso 0.298(17) 1 d . . P A 2
H62A H 0.5519 0.6568 0.4843 0.086 Uiso 0.298(17) 1 calc R U P A 2
C63A C 0.671(4) 0.6289(12) 0.4541(11) 0.072(10) Uiso 0.298(17) 1 d . . P A 2
H63A H 0.7032 0.6139 0.4735 0.087 Uiso 0.298(17) 1 calc R U P A 2
C65A C 0.705(4) 0.6546(13) 0.4008(13) 0.091(13) Uiso 0.298(17) 1 d . . P A 2
H65A H 0.7535 0.6551 0.3809 0.109 Uiso 0.298(17) 1 calc R U P A 2
C66A C 0.629(4) 0.6854(13) 0.4076(11) 0.084(12) Uiso 0.298(17) 1 d . . P A 2
H66A H 0.6232 0.7076 0.3919 0.100 Uiso 0.298(17) 1 calc R U P A 2
C68 C 0.0811(11) 0.7834(4) 0.1380(3) 0.082(3) Uani 1 1 d . . . . .
C69 C -0.0324(13) 0.7848(5) 0.1222(3) 0.093(4) Uani 1 1 d . . . . .
H69 H -0.0718 0.8084 0.1139 0.111 Uiso 1 1 calc R U . . .
C70 C -0.0760(12) 0.7465(5) 0.1207(3) 0.092(4) Uani 1 1 d . . . . .
H70 H -0.1497 0.7385 0.1107 0.111 Uiso 1 1 calc R U . . .
C71 C 0.0104(11) 0.7207(4) 0.1371(3) 0.084(3) Uani 1 1 d . . . . .
C72 C 0.1543(12) 0.8161(4) 0.1427(3) 0.084(3) Uani 1 1 d . . . . .
C73 C 0.2734(12) 0.8139(4) 0.1567(3) 0.090(3) Uani 1 1 d . . . . .
C75 C 0.4367(11) 0.7917(4) 0.1813(4) 0.089(3) Uani 1 1 d . . . . .
C76 C 0.4479(14) 0.8347(5) 0.1777(4) 0.099(4) Uani 1 1 d . . . . .
H76 H 0.5138 0.8504 0.1850 0.119 Uiso 1 1 calc R U . . .
C77 C 0.3490(13) 0.8484(5) 0.1622(4) 0.099(4) Uani 1 1 d . . . . .
H77 H 0.3316 0.8755 0.1561 0.119 Uiso 1 1 calc R U . . .
C78 C 0.5218(12) 0.7667(4) 0.1966(3) 0.086(3) Uani 1 1 d . . . . .
C79 C 0.5142(11) 0.7255(5) 0.2013(3) 0.085(3) Uani 1 1 d . . . . .
C81 C 0.4441(11) 0.6630(4) 0.1999(3) 0.083(3) Uani 1 1 d . . . . .
C82 C 0.5589(12) 0.6613(5) 0.2163(4) 0.098(4) Uani 1 1 d . . . . .
H82 H 0.5979 0.6379 0.2250 0.117 Uiso 1 1 calc R U . . .
C83 C 0.6010(13) 0.6990(5) 0.2171(4) 0.102(4) Uani 1 1 d . . . . .
H83 H 0.6757 0.7069 0.2265 0.122 Uiso 1 1 calc R U . . .
C84 C 0.3704(12) 0.6299(4) 0.1943(3) 0.087(3) Uani 1 1 d . . . . .
C85 C 0.2562(11) 0.6319(4) 0.1804(3) 0.083(3) Uani 1 1 d . . . . .
C87 C 0.0885(11) 0.6539(4) 0.1553(3) 0.082(3) Uani 1 1 d . . . . .
C88 C 0.0805(13) 0.6106(5) 0.1583(4) 0.098(4) Uani 1 1 d . . . . .
H88 H 0.0151 0.5945 0.1513 0.117 Uiso 1 1 calc R U . . .
C89 C 0.1834(14) 0.5972(5) 0.1730(4) 0.102(4) Uani 1 1 d . . . . .
H89 H 0.2037 0.5699 0.1776 0.123 Uiso 1 1 calc R U . . .
C90 C 0.0026(10) 0.6788(4) 0.1409(3) 0.079(3) Uani 1 1 d . . . . .
C91 C 0.1101(14) 0.8578(5) 0.1352(4) 0.100(4) Uani 1 1 d . . . . .
C92 C 0.045(2) 0.8765(7) 0.1605(7) 0.169(9) Uani 1 1 d . . . . .
H92 H 0.0238 0.8620 0.1810 0.203 Uiso 1 1 calc R U . . .
C93 C 0.008(3) 0.9173(7) 0.1562(8) 0.173(9) Uani 1 1 d . . . . .
H93 H -0.0383 0.9300 0.1733 0.207 Uiso 1 1 calc R U . . .
C94 C 0.042(2) 0.9382(6) 0.1262(7) 0.151(8) Uani 1 1 d . . . . .
H94 H 0.0255 0.9660 0.1238 0.181 Uiso 1 1 calc R U . . .
C95 C 0.0980(17) 0.9191(6) 0.1011(5) 0.119(5) Uani 1 1 d . . . . .
H95 H 0.1122 0.9329 0.0797 0.142 Uiso 1 1 calc R U . . .
C96 C 0.1376(14) 0.8785(5) 0.1050(4) 0.109(5) Uani 1 1 d . . . . .
H96 H 0.1819 0.8661 0.0873 0.131 Uiso 1 1 calc R U . . .
C97 C 0.6311(11) 0.7863(5) 0.2105(4) 0.092(4) Uani 1 1 d . . . . .
C98 C 0.7298(16) 0.7887(7) 0.1908(5) 0.143(7) Uani 1 1 d . . . . .
H98 H 0.7290 0.7761 0.1683 0.171 Uiso 1 1 calc R U . . .
C99 C 0.8284(17) 0.8083(9) 0.2023(6) 0.168(10) Uani 1 1 d . . . . .
H99 H 0.8943 0.8097 0.1877 0.202 Uiso 1 1 calc R U . . .
C100 C 0.8322(17) 0.8263(6) 0.2351(6) 0.136(7) Uani 1 1 d . . . . .
H100 H 0.8995 0.8409 0.2431 0.163 Uiso 1 1 calc R U . . .
C101 C 0.7383(16) 0.8227(6) 0.2561(5) 0.120(5) Uani 1 1 d . . . . .
H101 H 0.7413 0.8339 0.2791 0.144 Uiso 1 1 calc R U . . .
C102 C 0.6384(16) 0.8027(5) 0.2439(4) 0.112(5) Uani 1 1 d . . . . .
H102 H 0.5738 0.8002 0.2589 0.135 Uiso 1 1 calc R U . . .
C103 C 0.4168(14) 0.5894(5) 0.2053(4) 0.104(4) Uani 1 1 d . U . . .
C104 C 0.5096(17) 0.5736(6) 0.1897(5) 0.124(5) Uani 1 1 d . U . . .
H104 H 0.5449 0.5875 0.1709 0.149 Uiso 1 1 calc R U . . .
C105 C 0.556(2) 0.5348(7) 0.2017(7) 0.156(7) Uani 1 1 d . U . . .
H105 H 0.6206 0.5229 0.1903 0.188 Uiso 1 1 calc R U . . .
C106 C 0.509(2) 0.5164(7) 0.2282(6) 0.140(6) Uani 1 1 d . U . . .
H106 H 0.5424 0.4920 0.2367 0.168 Uiso 1 1 calc R U . . .
C107 C 0.416(2) 0.5308(7) 0.2438(6) 0.149(7) Uani 1 1 d . U . . .
H107 H 0.3804 0.5163 0.2622 0.179 Uiso 1 1 calc R U . . .
C108 C 0.3691(18) 0.5684(6) 0.2323(5) 0.132(5) Uani 1 1 d . U . . .
H108 H 0.3033 0.5792 0.2437 0.158 Uiso 1 1 calc R U . . .
C109 C -0.1086(12) 0.6595(4) 0.1274(3) 0.090(4) Uani 1 1 d . . . . .
C110 C -0.2124(12) 0.6671(6) 0.1424(4) 0.110(5) Uani 1 1 d . . . . .
H110 H -0.2189 0.6856 0.1613 0.132 Uiso 1 1 calc R U . . .
C111 C -0.3136(14) 0.6451(8) 0.1276(6) 0.132(6) Uani 1 1 d . . . . .
H111 H -0.3882 0.6500 0.1370 0.159 Uiso 1 1 calc R U . . .
C112 C -0.3060(17) 0.6190(7) 0.1021(6) 0.126(6) Uani 1 1 d . . . . .
H112 H -0.3737 0.6046 0.0941 0.151 Uiso 1 1 calc R U . . .
C113 C -0.2042(18) 0.6124(6) 0.0872(5) 0.123(6) Uani 1 1 d . . . . .
H113 H -0.2003 0.5940 0.0681 0.148 Uiso 1 1 calc R U . . .
C114 C -0.1032(14) 0.6321(4) 0.0992(4) 0.102(4) Uani 1 1 d . . . . .
H114 H -0.0308 0.6271 0.0885 0.123 Uiso 1 1 calc R U . . .
C116 C 0.8718(10) 0.5513(4) 0.4892(3) 0.078(3) Uani 1 1 d . . . . .
C117 C 0.9289(12) 0.5630(5) 0.5224(5) 0.102(4) Uani 1 1 d . . . . .
H117 H 0.9171 0.5514 0.5449 0.122 Uiso 1 1 calc R U . . .
C118 C 1.0043(12) 0.5945(5) 0.5149(4) 0.099(4) Uani 1 1 d . . . . .
H118 H 1.0525 0.6093 0.5313 0.119 Uiso 1 1 calc R U . . .
C119 C 0.9937(10) 0.6002(4) 0.4766(4) 0.082(3) Uani 1 1 d . . . . .
C120 C 1.0591(11) 0.6291(4) 0.4592(4) 0.089(3) Uani 1 1 d . . . . .
C121 C 1.0429(10) 0.6387(4) 0.4234(4) 0.089(4) Uani 1 1 d . . . . .
C123 C 0.9679(12) 0.6420(5) 0.3686(4) 0.095(4) Uani 1 1 d . . . . .
C124 C 1.0537(13) 0.6720(5) 0.3720(4) 0.110(5) Uani 1 1 d . . . . .
H124 H 1.0742 0.6902 0.3539 0.132 Uiso 1 1 calc R U . . .
C125 C 1.1042(13) 0.6711(5) 0.4060(4) 0.104(4) Uani 1 1 d . . . . .
H125 H 1.1647 0.6878 0.4156 0.124 Uiso 1 1 calc R U . . .
C126 C 0.9036(16) 0.6328(5) 0.3384(4) 0.111(5) Uani 1 1 d . . . . .
C127 C 0.8247(15) 0.5999(5) 0.3341(4) 0.105(4) Uani 1 1 d . . . . .
C129 C 0.7209(14) 0.5448(5) 0.3442(4) 0.101(4) Uani 1 1 d . . . . .
C130 C 0.6917(17) 0.5571(6) 0.3083(4) 0.120(5) Uani 1 1 d . . . . .
H130 H 0.6388 0.5440 0.2922 0.144 Uiso 1 1 calc R U . . .
C131 C 0.7544(17) 0.5910(6) 0.3020(4) 0.122(5) Uani 1 1 d . . . . .
H131 H 0.7527 0.6062 0.2807 0.147 Uiso 1 1 calc R U . . .
C132 C 0.6721(14) 0.5113(4) 0.3610(4) 0.101(4) Uani 1 1 d . . . . .
C133 C 0.6887(13) 0.5024(4) 0.3983(4) 0.093(4) Uani 1 1 d . . . . .
C135 C 0.7412(11) 0.5068(4) 0.4531(4) 0.087(3) Uani 1 1 d . . . . .
C136 C 0.6730(13) 0.4707(4) 0.4491(5) 0.104(4) Uani 1 1 d . . . . .
H136 H 0.6547 0.4523 0.4674 0.125 Uiso 1 1 calc R U . . .
C137 C 0.6390(14) 0.4677(5) 0.4136(4) 0.106(4) Uani 1 1 d . . . . .
H137 H 0.5934 0.4473 0.4023 0.127 Uiso 1 1 calc R U . . .
C138 C 0.7919(11) 0.5202(4) 0.4860(4) 0.088(3) Uani 1 1 d . . . . .
C139 C 1.1526(11) 0.6502(4) 0.4808(4) 0.091(4) Uani 1 1 d . . . . .
C140 C 1.2548(14) 0.6283(6) 0.4905(5) 0.121(5) Uani 1 1 d . . . . .
H140 H 1.2683 0.6025 0.4806 0.146 Uiso 1 1 calc R U . . .
C141 C 1.3359(15) 0.6452(6) 0.5148(5) 0.124(6) Uani 1 1 d . . . . .
H141 H 1.4030 0.6303 0.5224 0.148 Uiso 1 1 calc R U . . .
C142 C 1.3192(18) 0.6818(6) 0.5273(5) 0.124(6) Uani 1 1 d . . . . .
H142 H 1.3748 0.6928 0.5439 0.149 Uiso 1 1 calc R U . . .
C143 C 1.2247(18) 0.7042(6) 0.5170(6) 0.139(7) Uani 1 1 d . . . . .
H143 H 1.2162 0.7309 0.5254 0.167 Uiso 1 1 calc R U . . .
C144 C 1.1395(13) 0.6875(5) 0.4937(5) 0.114(5) Uani 1 1 d . . . . .
H144 H 1.0720 0.7027 0.4869 0.136 Uiso 1 1 calc R U . . .
C145 C 0.9116(14) 0.6608(6) 0.3074(5) 0.118(4) Uani 1 1 d . U . . .
C146 C 0.8763(16) 0.7009(7) 0.3099(5) 0.133(5) Uani 1 1 d . U . . .
H146 H 0.8506 0.7112 0.3317 0.160 Uiso 1 1 calc R U . . .
C147 C 0.8793(16) 0.7260(8) 0.2800(6) 0.146(5) Uani 1 1 d . U . . .
H147 H 0.8570 0.7534 0.2816 0.175 Uiso 1 1 calc R U . . .
C148 C 0.9144(17) 0.7105(9) 0.2486(6) 0.148(6) Uani 1 1 d . U . . .
H148 H 0.9096 0.7271 0.2282 0.178 Uiso 1 1 calc R U . . .
C149 C 0.9558(18) 0.6725(8) 0.2455(6) 0.148(6) Uani 1 1 d . U . . .
H149 H 0.9869 0.6635 0.2239 0.178 Uiso 1 1 calc R U . . .
C150 C 0.9516(19) 0.6463(8) 0.2754(5) 0.146(6) Uani 1 1 d . U . . .
H150 H 0.9759 0.6191 0.2735 0.175 Uiso 1 1 calc R U . . .
C151 C 0.5901(12) 0.4850(3) 0.3401(3) 0.128(5) Uani 1 1 d G U . . .
C152 C 0.4702(13) 0.4850(4) 0.3452(3) 0.155(6) Uani 1 1 d G U . . .
H152 H 0.4381 0.5020 0.3625 0.186 Uiso 1 1 calc R U . . .
C153 C 0.3972(11) 0.4601(5) 0.3248(4) 0.184(8) Uani 1 1 d G U . . .
H153 H 0.3152 0.4601 0.3283 0.221 Uiso 1 1 calc R U . . .
C154 C 0.4441(14) 0.4351(4) 0.2995(4) 0.160(6) Uani 1 1 d G U . . .
H154 H 0.3942 0.4181 0.2856 0.192 Uiso 1 1 calc R U . . .
C155 C 0.5640(15) 0.4351(4) 0.2945(3) 0.168(7) Uani 1 1 d G U . . .
H155 H 0.5961 0.4181 0.2772 0.202 Uiso 1 1 calc R U . . .
C156 C 0.6370(11) 0.4600(4) 0.3148(4) 0.148(6) Uani 1 1 d G U . . .
H156 H 0.7190 0.4600 0.3114 0.178 Uiso 1 1 calc R U . . .
C157 C 0.7581(11) 0.4974(4) 0.5186(3) 0.085(3) Uani 1 1 d . . . . .
C158 C 0.6429(11) 0.4966(5) 0.5283(4) 0.097(4) Uani 1 1 d . . . . .
H158 H 0.5837 0.5101 0.5147 0.116 Uiso 1 1 calc R U . . .
C159 C 0.6149(14) 0.4749(5) 0.5595(4) 0.110(5) Uani 1 1 d . . . . .
H159 H 0.5358 0.4734 0.5663 0.132 Uiso 1 1 calc R U . . .
C160 C 0.6971(14) 0.4570(5) 0.5789(5) 0.112(5) Uani 1 1 d . . . . .
H160 H 0.6755 0.4425 0.5993 0.134 Uiso 1 1 calc R U . . .
C161 C 0.8137(14) 0.4586(5) 0.5707(4) 0.108(4) Uani 1 1 d . . . . .
H161 H 0.8722 0.4462 0.5854 0.130 Uiso 1 1 calc R U . . .
C162 C 0.8433(12) 0.4793(4) 0.5398(4) 0.097(4) Uani 1 1 d . . . . .
H162 H 0.9229 0.4808 0.5335 0.117 Uiso 1 1 calc R U . . .
C171 C 0.3610(19) 0.4065(9) 0.4154(6) 0.163(9) Uani 1 1 d . . . . .
H171 H 0.3900 0.4348 0.4136 0.196 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C29 1.960(13) . ?
Ir1 C8 2.008(10) . ?
Ir1 N22 2.010(10) . ?
Ir1 N1 2.040(11) . ?
Ir1 N55 2.077(9) . ?
Ir1 N43 2.122(9) . ?
Zn1 N74 2.046(11) . ?
Zn1 N80 2.050(10) . ?
Zn1 N67 2.051(10) . ?
Zn1 N86 2.054(11) . ?
Zn1 N52 2.149(10) . ?
Zn2 N128 2.022(11) . ?
Zn2 N115 2.029(10) . ?
Zn2 N122 2.050(12) . ?
Zn2 N134 2.055(11) . ?
Zn2 N64 2.127(10) . ?
Cl17 C171 1.64(2) . ?
Cl18 C171 1.62(2) . ?
Cl19 C171 1.83(2) . ?
P1 F5 1.474(12) . ?
P1 F3 1.507(12) . ?
P1 F6 1.521(15) . ?
P1 F4 1.528(14) . ?
P1 F1 1.594(12) . ?
P1 F2 1.607(13) . ?
N1 C6 1.351(15) . ?
N1 C2 1.400(14) . ?
N22 C27 1.358(14) . ?
N22 C23 1.394(15) . ?
N43 C44 1.326(14) . ?
N43 C48 1.370(14) . ?
N52 C51 1.299(16) . ?
N52 C53 1.310(15) . ?
N55 C60 1.364(14) . ?
N55 C56 1.378(13) . ?
N64 C63A 1.20(4) . ?
N64 C63 1.31(2) . ?
N64 C65 1.36(2) . ?
N64 C65A 1.45(5) . ?
N67 C71 1.393(16) . ?
N67 C68 1.397(16) . ?
N74 C73 1.354(17) . ?
N74 C75 1.409(16) . ?
N80 C81 1.383(16) . ?
N80 C79 1.435(16) . ?
N86 C87 1.383(15) . ?
N86 C85 1.384(16) . ?
N115 C119 1.370(16) . ?
N115 C116 1.381(16) . ?
N122 C121 1.384(17) . ?
N122 C123 1.412(17) . ?
N128 C127 1.388(19) . ?
N128 C129 1.409(18) . ?
N134 C135 1.338(16) . ?
N134 C133 1.367(16) . ?
C2 C3 1.395(16) . ?
C2 C7 1.457(16) . ?
C3 C4 1.396(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(16) . ?
C4 C13 1.498(16) . ?
C5 C6 1.378(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.386(16) . ?
C7 C8 1.399(16) . ?
C8 C9 1.396(16) . ?
C9 C10 1.413(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.415(17) . ?
C13 C14 1.416(17) . ?
C14 C15 1.385(17) . ?
C14 C19 1.480(18) . ?
C15 C16 1.387(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(19) . ?
C16 C20 1.522(17) . ?
C17 C18 1.405(17) . ?
C17 H17 0.9500 . ?
C18 C21 1.517(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.376(17) . ?
C23 C28 1.464(17) . ?
C24 C25 1.401(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(18) . ?
C25 C34 1.507(18) . ?
C26 C27 1.409(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.386(18) . ?
C28 C29 1.426(18) . ?
C29 C30 1.432(17) . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.38(2) . ?
C34 C35 1.43(2) . ?
C35 C36 1.43(3) . ?
C35 C40 1.55(3) . ?
C36 C37 1.36(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(2) . ?
C37 C41 1.51(2) . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.54(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.422(15) . ?
C44 C56 1.436(15) . ?
C45 C46 1.405(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(17) . ?
C46 C49 1.495(16) . ?
C47 C48 1.362(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.350(17) . ?
C49 C54 1.426(17) . ?
C50 C51 1.397(17) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.387(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C57 1.425(16) . ?
C57 C58 1.368(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.363(16) . ?
C58 C61 1.478(16) . ?
C59 C60 1.372(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62A 1.28(4) . ?
C61 C62 1.31(2) . ?
C61 C66 1.44(2) . ?
C61 C66A 1.49(4) . ?
C62 C63 1.37(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.38(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C62A C63A 1.39(5) . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C65A C66A 1.37(6) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C68 C72 1.381(18) . ?
C68 C69 1.411(18) . ?
C69 C70 1.37(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.431(18) . ?
C70 H70 0.9500 . ?
C71 C90 1.407(19) . ?
C72 C73 1.446(19) . ?
C72 C91 1.50(2) . ?
C73 C77 1.45(2) . ?
C75 C78 1.391(19) . ?
C75 C76 1.44(2) . ?
C76 C77 1.34(2) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.383(19) . ?
C78 C97 1.488(18) . ?
C79 C83 1.44(2) . ?
C81 C84 1.399(18) . ?
C81 C82 1.432(18) . ?
C82 C83 1.34(2) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.392(18) . ?
C84 C103 1.50(2) . ?
C85 C89 1.445(19) . ?
C87 C90 1.382(18) . ?
C87 C88 1.446(19) . ?
C88 C89 1.36(2) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C109 1.497(17) . ?
C91 C96 1.38(2) . ?
C91 C92 1.38(3) . ?
C92 C93 1.43(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.40(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.32(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.43(2) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.37(2) . ?
C97 C102 1.38(2) . ?
C98 C99 1.36(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.38(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.36(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.39(2) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.34(2) . ?
C103 C108 1.37(2) . ?
C104 C105 1.46(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.31(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.32(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.42(3) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.36(2) . ?
C109 C114 1.40(2) . ?
C110 C111 1.46(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.30(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.33(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.39(2) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C116 C138 1.384(18) . ?
C116 C117 1.45(2) . ?
C117 C118 1.39(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.464(19) . ?
C118 H118 0.9500 . ?
C119 C120 1.396(18) . ?
C120 C121 1.400(19) . ?
C120 C139 1.498(19) . ?
C121 C125 1.454(19) . ?
C123 C126 1.37(2) . ?
C123 C124 1.40(2) . ?
C124 C125 1.39(2) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C127 1.42(2) . ?
C126 C145 1.51(2) . ?
C127 C131 1.46(2) . ?
C129 C132 1.41(2) . ?
C129 C130 1.45(2) . ?
C130 C131 1.36(2) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.45(2) . ?
C132 C151 1.488(17) . ?
C133 C137 1.42(2) . ?
C135 C138 1.427(19) . ?
C135 C136 1.44(2) . ?
C136 C137 1.39(2) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 C157 1.510(18) . ?
C139 C144 1.34(2) . ?
C139 C140 1.414(19) . ?
C140 C141 1.40(2) . ?
C140 H140 0.9500 . ?
C141 C142 1.32(3) . ?
C141 H141 0.9500 . ?
C142 C143 1.36(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.41(3) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C150 1.39(3) . ?
C145 C146 1.40(3) . ?
C146 C147 1.41(3) . ?
C146 H146 0.9500 . ?
C147 C148 1.37(3) . ?
C147 H147 0.9500 . ?
C148 C149 1.36(3) . ?
C148 H148 0.9500 . ?
C149 C150 1.43(3) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.3900 . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 C162 1.378(18) . ?
C157 C158 1.379(17) . ?
C158 C159 1.43(2) . ?
C158 H158 0.9500 . ?
C159 C160 1.32(2) . ?
C159 H159 0.9500 . ?
C160 C161 1.38(2) . ?
C160 H160 0.9500 . ?
C161 C162 1.41(2) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
C171 H171 1.0000 . ?

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
C29 Ir1 C8 91.3(5) . . ?
C29 Ir1 N22 80.5(5) . . ?
C8 Ir1 N22 91.7(4) . . ?
C29 Ir1 N1 92.9(5) . . ?
C8 Ir1 N1 80.9(4) . . ?
N22 Ir1 N1 170.0(4) . . ?
C29 Ir1 N55 172.9(4) . . ?
C8 Ir1 N55 93.8(4) . . ?
N22 Ir1 N55 94.4(4) . . ?
N1 Ir1 N55 92.8(4) . . ?
C29 Ir1 N43 98.3(4) . . ?
C8 Ir1 N43 169.4(4) . . ?
N22 Ir1 N43 94.4(4) . . ?
N1 Ir1 N43 94.0(4) . . ?
N55 Ir1 N43 77.1(3) . . ?
N74 Zn1 N80 89.6(4) . . ?
N74 Zn1 N67 88.0(4) . . ?
N80 Zn1 N67 163.4(4) . . ?
N74 Zn1 N86 162.8(4) . . ?
N80 Zn1 N86 88.1(4) . . ?
N67 Zn1 N86 89.4(4) . . ?
N74 Zn1 N52 93.7(4) . . ?
N80 Zn1 N52 96.8(4) . . ?
N67 Zn1 N52 99.7(3) . . ?
N86 Zn1 N52 103.6(4) . . ?
N128 Zn2 N115 164.2(4) . . ?
N128 Zn2 N122 88.9(5) . . ?
N115 Zn2 N122 88.7(4) . . ?
N128 Zn2 N134 89.9(5) . . ?
N115 Zn2 N134 88.4(4) . . ?
N122 Zn2 N134 164.7(4) . . ?
N128 Zn2 N64 99.9(4) . . ?
N115 Zn2 N64 95.9(4) . . ?
N122 Zn2 N64 94.4(4) . . ?
N134 Zn2 N64 100.9(4) . . ?
F5 P1 F3 177.5(7) . . ?
F5 P1 F6 94.4(9) . . ?
F3 P1 F6 88.0(9) . . ?
F5 P1 F4 88.8(8) . . ?
F3 P1 F4 91.0(8) . . ?
F6 P1 F4 79.2(9) . . ?
F5 P1 F1 92.0(8) . . ?
F3 P1 F1 88.3(7) . . ?
F6 P1 F1 99.4(8) . . ?
F4 P1 F1 178.4(7) . . ?
F5 P1 F2 88.3(9) . . ?
F3 P1 F2 89.2(8) . . ?
F6 P1 F2 177.2(6) . . ?
F4 P1 F2 100.1(9) . . ?
F1 P1 F2 81.2(7) . . ?
C6 N1 C2 119.0(10) . . ?
C6 N1 Ir1 125.5(8) . . ?
C2 N1 Ir1 114.7(7) . . ?
C27 N22 C23 115.5(10) . . ?
C27 N22 Ir1 127.0(8) . . ?
C23 N22 Ir1 117.0(7) . . ?
C44 N43 C48 117.4(10) . . ?
C44 N43 Ir1 114.8(7) . . ?
C48 N43 Ir1 127.8(8) . . ?
C51 N52 C53 117.8(10) . . ?
C51 N52 Zn1 121.0(9) . . ?
C53 N52 Zn1 120.0(7) . . ?
C60 N55 C56 116.4(10) . . ?
C60 N55 Ir1 127.2(8) . . ?
C56 N55 Ir1 116.3(7) . . ?
C63 N64 C65 115.9(16) . . ?
C63A N64 C65A 115(3) . . ?
C63A N64 Zn2 128(2) . . ?
C63 N64 Zn2 120.5(11) . . ?
C65 N64 Zn2 123.5(12) . . ?
C65A N64 Zn2 111(2) . . ?
C71 N67 C68 106.5(10) . . ?
C71 N67 Zn1 126.4(9) . . ?
C68 N67 Zn1 126.5(8) . . ?
C73 N74 C75 104.6(11) . . ?
C73 N74 Zn1 128.6(9) . . ?
C75 N74 Zn1 125.0(9) . . ?
C81 N80 C79 104.5(10) . . ?
C81 N80 Zn1 128.3(8) . . ?
C79 N80 Zn1 125.4(9) . . ?
C87 N86 C85 107.6(11) . . ?
C87 N86 Zn1 126.3(9) . . ?
C85 N86 Zn1 125.9(8) . . ?
C119 N115 C116 106.4(10) . . ?
C119 N115 Zn2 126.3(9) . . ?
C116 N115 Zn2 125.8(8) . . ?
C121 N122 C123 105.2(11) . . ?
C121 N122 Zn2 128.1(9) . . ?
C123 N122 Zn2 126.3(9) . . ?
C127 N128 C129 105.2(12) . . ?
C127 N128 Zn2 126.1(10) . . ?
C129 N128 Zn2 126.9(9) . . ?
C135 N134 C133 104.9(12) . . ?
C135 N134 Zn2 127.5(9) . . ?
C133 N134 Zn2 127.6(10) . . ?
C3 C2 N1 119.5(10) . . ?
C3 C2 C7 126.9(10) . . ?
N1 C2 C7 113.5(9) . . ?
C2 C3 C4 121.2(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.6(11) . . ?
C3 C4 C13 117.8(11) . . ?
C5 C4 C13 124.2(10) . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C5 122.3(11) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C12 C7 C8 121.8(11) . . ?
C12 C7 C2 122.7(10) . . ?
C8 C7 C2 115.5(9) . . ?
C9 C8 C7 117.4(10) . . ?
C9 C8 Ir1 127.7(9) . . ?
C7 C8 Ir1 114.7(7) . . ?
C8 C9 C10 120.4(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.7(12) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 118.1(12) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 121.4(13) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 122.1(11) . . ?
C18 C13 C4 119.4(11) . . ?
C14 C13 C4 118.4(11) . . ?
C15 C14 C13 117.5(12) . . ?
C15 C14 C19 121.7(12) . . ?
C13 C14 C19 120.8(11) . . ?
C14 C15 C16 122.6(12) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.0(11) . . ?
C15 C16 C20 121.1(13) . . ?
C17 C16 C20 119.9(13) . . ?
C18 C17 C16 121.1(12) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 117.4(12) . . ?
C17 C18 C21 120.5(12) . . ?
C13 C18 C21 122.0(11) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 N22 121.8(11) . . ?
C24 C23 C28 126.8(11) . . ?
N22 C23 C28 111.2(10) . . ?
C23 C24 C25 121.6(12) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.3(12) . . ?
C26 C25 C34 121.3(11) . . ?
C24 C25 C34 121.2(12) . . ?
C25 C26 C27 118.7(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N22 C27 C26 124.4(11) . . ?
N22 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C33 C28 C29 122.7(12) . . ?
C33 C28 C23 122.7(12) . . ?
C29 C28 C23 114.6(10) . . ?
C28 C29 C30 114.1(12) . . ?
C28 C29 Ir1 115.8(8) . . ?
C30 C29 Ir1 130.1(11) . . ?
C31 C30 C29 121.7(15) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 121.6(14) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 117.7(16) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C28 122.1(16) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
C39 C34 C35 119.6(14) . . ?
C39 C34 C25 121.2(13) . . ?
C35 C34 C25 119.2(15) . . ?
C34 C35 C36 116.3(18) . . ?
C34 C35 C40 117.4(17) . . ?
C36 C35 C40 126.2(17) . . ?
C37 C36 C35 123.5(18) . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C38 C37 C36 116.2(16) . . ?
C38 C37 C41 127(2) . . ?
C36 C37 C41 116.8(18) . . ?
C37 C38 C39 125.5(18) . . ?
C37 C38 H38 117.2 . . ?
C39 C38 H38 117.2 . . ?
C38 C39 C34 118.6(15) . . ?
C38 C39 C42 121.1(15) . . ?
C34 C39 C42 120.2(13) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N43 C44 C45 122.0(10) . . ?
N43 C44 C56 117.7(10) . . ?
C45 C44 C56 120.4(10) . . ?
C46 C45 C44 119.0(11) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 117.8(11) . . ?
C47 C46 C49 124.5(11) . . ?
C45 C46 C49 117.5(11) . . ?
C48 C47 C46 120.1(11) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 N43 123.6(12) . . ?
C47 C48 H48 118.2 . . ?
N43 C48 H48 118.2 . . ?
C50 C49 C54 116.2(11) . . ?
C50 C49 C46 124.2(11) . . ?
C54 C49 C46 119.4(12) . . ?
C49 C50 C51 121.7(12) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
N52 C51 C50 122.1(13) . . ?
N52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
N52 C53 C54 125.2(11) . . ?
N52 C53 H53 117.4 . . ?
C54 C53 H53 117.4 . . ?
C53 C54 C49 117.0(12) . . ?
C53 C54 H54 121.5 . . ?
C49 C54 H54 121.5 . . ?
N55 C56 C57 120.4(10) . . ?
N55 C56 C44 114.1(9) . . ?
C57 C56 C44 125.5(9) . . ?
C58 C57 C56 120.6(10) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 118.3(11) . . ?
C59 C58 C61 122.2(11) . . ?
C57 C58 C61 119.5(10) . . ?
C58 C59 C60 120.5(11) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
N55 C60 C59 123.7(11) . . ?
N55 C60 H60 118.2 . . ?
C59 C60 H60 118.2 . . ?
C62 C61 C66 116.5(15) . . ?
C62A C61 C58 128(2) . . ?
C62 C61 C58 121.6(14) . . ?
C66 C61 C58 121.6(11) . . ?
C62A C61 C66A 114(3) . . ?
C58 C61 C66A 116(2) . . ?
C61 C62 C63 120.3(19) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
N64 C63 C62 125.0(19) . . ?
N64 C63 H63 117.5 . . ?
C62 C63 H63 117.5 . . ?
N64 C65 C66 121.7(19) . . ?
N64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 118.6(16) . . ?
C65 C66 H66 120.7 . . ?
C61 C66 H66 120.7 . . ?
C61 C62A C63A 121(4) . . ?
C61 C62A H62A 119.4 . . ?
C63A C62A H62A 119.4 . . ?
N64 C63A C62A 127(4) . . ?
N64 C63A H63A 116.5 . . ?
C62A C63A H63A 116.5 . . ?
C66A C65A N64 117(4) . . ?
C66A C65A H65A 121.7 . . ?
N64 C65A H65A 121.7 . . ?
C65A C66A C61 121(4) . . ?
C65A C66A H66A 119.7 . . ?
C61 C66A H66A 119.7 . . ?
C72 C68 N67 125.9(11) . . ?
C72 C68 C69 124.9(13) . . ?
N67 C68 C69 109.1(12) . . ?
C70 C69 C68 108.2(13) . . ?
C70 C69 H69 125.9 . . ?
C68 C69 H69 125.9 . . ?
C69 C70 C71 107.2(13) . . ?
C69 C70 H70 126.4 . . ?
C71 C70 H70 126.4 . . ?
N67 C71 C90 124.6(12) . . ?
N67 C71 C70 108.9(13) . . ?
C90 C71 C70 126.4(13) . . ?
C68 C72 C73 124.4(12) . . ?
C68 C72 C91 120.4(12) . . ?
C73 C72 C91 115.1(12) . . ?
N74 C73 C72 124.1(13) . . ?
N74 C73 C77 111.7(13) . . ?
C72 C73 C77 124.2(13) . . ?
C78 C75 N74 125.8(13) . . ?
C78 C75 C76 124.7(13) . . ?
N74 C75 C76 109.5(13) . . ?
C77 C76 C75 107.6(14) . . ?
C77 C76 H76 126.2 . . ?
C75 C76 H76 126.2 . . ?
C76 C77 C73 106.6(14) . . ?
C76 C77 H77 126.7 . . ?
C73 C77 H77 126.7 . . ?
C79 C78 C75 126.8(12) . . ?
C79 C78 C97 116.4(13) . . ?
C75 C78 C97 116.8(12) . . ?
C78 C79 N80 123.9(12) . . ?
C78 C79 C83 127.9(13) . . ?
N80 C79 C83 108.2(12) . . ?
N80 C81 C84 123.7(11) . . ?
N80 C81 C82 111.4(12) . . ?
C84 C81 C82 124.8(13) . . ?
C83 C82 C81 107.0(13) . . ?
C83 C82 H82 126.5 . . ?
C81 C82 H82 126.5 . . ?
C82 C83 C79 108.8(13) . . ?
C82 C83 H83 125.6 . . ?
C79 C83 H83 125.6 . . ?
C85 C84 C81 124.9(12) . . ?
C85 C84 C103 117.8(13) . . ?
C81 C84 C103 117.4(12) . . ?
N86 C85 C84 127.0(12) . . ?
N86 C85 C89 108.7(11) . . ?
C84 C85 C89 124.2(13) . . ?
C90 C87 N86 126.0(12) . . ?
C90 C87 C88 125.5(12) . . ?
N86 C87 C88 108.5(12) . . ?
C89 C88 C87 107.7(13) . . ?
C89 C88 H88 126.1 . . ?
C87 C88 H88 126.1 . . ?
C88 C89 C85 107.5(13) . . ?
C88 C89 H89 126.3 . . ?
C85 C89 H89 126.3 . . ?
C87 C90 C71 126.0(12) . . ?
C87 C90 C109 117.5(12) . . ?
C71 C90 C109 116.5(12) . . ?
C96 C91 C92 119.5(17) . . ?
C96 C91 C72 122.2(15) . . ?
C92 C91 C72 118.2(15) . . ?
C91 C92 C93 121(2) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C94 C93 C92 118(2) . . ?
C94 C93 H93 120.8 . . ?
C92 C93 H93 120.8 . . ?
C95 C94 C93 120(2) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 122.5(18) . . ?
C94 C95 H95 118.8 . . ?
C96 C95 H95 118.8 . . ?
C91 C96 C95 118.5(17) . . ?
C91 C96 H96 120.8 . . ?
C95 C96 H96 120.8 . . ?
C98 C97 C102 116.7(14) . . ?
C98 C97 C78 121.9(13) . . ?
C102 C97 C78 121.4(13) . . ?
C99 C98 C97 122.9(18) . . ?
C99 C98 H98 118.6 . . ?
C97 C98 H98 118.6 . . ?
C98 C99 C100 119.6(19) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C101 C100 C99 119.1(16) . . ?
C101 C100 H100 120.4 . . ?
C99 C100 H100 120.4 . . ?
C100 C101 C102 120.4(17) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C97 C102 C101 121.2(16) . . ?
C97 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C104 C103 C108 118.2(17) . . ?
C104 C103 C84 120.4(16) . . ?
C108 C103 C84 121.3(16) . . ?
C103 C104 C105 120(2) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 119(2) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
C105 C106 C107 122(2) . . ?
C105 C106 H106 118.8 . . ?
C107 C106 H106 118.8 . . ?
C106 C107 C108 119(2) . . ?
C106 C107 H107 120.6 . . ?
C108 C107 H107 120.6 . . ?
C103 C108 C107 122(2) . . ?
C103 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C110 C109 C114 120.0(14) . . ?
C110 C109 C90 121.4(13) . . ?
C114 C109 C90 118.5(13) . . ?
C109 C110 C111 116.0(17) . . ?
C109 C110 H110 122.0 . . ?
C111 C110 H110 122.0 . . ?
C112 C111 C110 122.9(17) . . ?
C112 C111 H111 118.5 . . ?
C110 C111 H111 118.5 . . ?
C111 C112 C113 120.3(17) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C112 C113 C114 121.0(19) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C113 C114 C109 119.7(17) . . ?
C113 C114 H114 120.1 . . ?
C109 C114 H114 120.1 . . ?
N115 C116 C138 126.1(12) . . ?
N115 C116 C117 110.4(11) . . ?
C138 C116 C117 123.5(13) . . ?
C118 C117 C116 106.8(14) . . ?
C118 C117 H117 126.6 . . ?
C116 C117 H117 126.6 . . ?
C117 C118 C119 105.5(13) . . ?
C117 C118 H118 127.3 . . ?
C119 C118 H118 127.3 . . ?
N115 C119 C120 127.2(12) . . ?
N115 C119 C118 110.9(12) . . ?
C120 C119 C118 121.9(12) . . ?
C119 C120 C121 124.0(12) . . ?
C119 C120 C139 116.6(12) . . ?
C121 C120 C139 119.4(12) . . ?
N122 C121 C120 124.4(12) . . ?
N122 C121 C125 111.4(13) . . ?
C120 C121 C125 123.9(13) . . ?
C126 C123 C124 126.1(14) . . ?
C126 C123 N122 124.2(13) . . ?
C124 C123 N122 109.7(13) . . ?
C125 C124 C123 109.6(13) . . ?
C125 C124 H124 125.2 . . ?
C123 C124 H124 125.2 . . ?
C124 C125 C121 104.1(13) . . ?
C124 C125 H125 128.0 . . ?
C121 C125 H125 128.0 . . ?
C123 C126 C127 125.9(14) . . ?
C123 C126 C145 117.9(15) . . ?
C127 C126 C145 116.2(14) . . ?
N128 C127 C126 124.8(14) . . ?
N128 C127 C131 109.9(14) . . ?
C126 C127 C131 125.3(15) . . ?
N128 C129 C132 125.1(13) . . ?
N128 C129 C130 110.4(14) . . ?
C132 C129 C130 124.5(15) . . ?
C131 C130 C129 107.0(15) . . ?
C131 C130 H130 126.5 . . ?
C129 C130 H130 126.5 . . ?
C130 C131 C127 107.4(15) . . ?
C130 C131 H131 126.3 . . ?
C127 C131 H131 126.3 . . ?
C129 C132 C133 124.2(13) . . ?
C129 C132 C151 118.4(13) . . ?
C133 C132 C151 117.2(13) . . ?
N134 C133 C137 113.4(14) . . ?
N134 C133 C132 125.0(13) . . ?
C137 C133 C132 121.6(13) . . ?
N134 C135 C138 125.3(13) . . ?
N134 C135 C136 111.1(13) . . ?
C138 C135 C136 123.6(13) . . ?
C137 C136 C135 107.0(14) . . ?
C137 C136 H136 126.5 . . ?
C135 C136 H136 126.5 . . ?
C136 C137 C133 103.6(14) . . ?
C136 C137 H137 128.2 . . ?
C133 C137 H137 128.2 . . ?
C116 C138 C135 123.7(13) . . ?
C116 C138 C157 119.4(12) . . ?
C135 C138 C157 116.8(13) . . ?
C144 C139 C140 119.0(15) . . ?
C144 C139 C120 122.9(13) . . ?
C140 C139 C120 117.8(14) . . ?
C141 C140 C139 118.9(17) . . ?
C141 C140 H140 120.5 . . ?
C139 C140 H140 120.5 . . ?
C142 C141 C140 120.3(17) . . ?
C142 C141 H141 119.9 . . ?
C140 C141 H141 119.9 . . ?
C141 C142 C143 121.6(18) . . ?
C141 C142 H142 119.2 . . ?
C143 C142 H142 119.2 . . ?
C142 C143 C144 119.5(18) . . ?
C142 C143 H143 120.3 . . ?
C144 C143 H143 120.3 . . ?
C139 C144 C143 120.6(16) . . ?
C139 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C150 C145 C146 119.7(19) . . ?
C150 C145 C126 120(2) . . ?
C146 C145 C126 120.7(18) . . ?
C145 C146 C147 120(2) . . ?
C145 C146 H146 120.2 . . ?
C147 C146 H146 120.2 . . ?
C148 C147 C146 120(3) . . ?
C148 C147 H147 120.2 . . ?
C146 C147 H147 120.2 . . ?
C149 C148 C147 123(2) . . ?
C149 C148 H148 118.7 . . ?
C147 C148 H148 118.7 . . ?
C148 C149 C150 119(2) . . ?
C148 C149 H149 120.7 . . ?
C150 C149 H149 120.7 . . ?
C145 C150 C149 120(2) . . ?
C145 C150 H150 120.1 . . ?
C149 C150 H150 120.1 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C132 122.2(12) . . ?
C156 C151 C132 117.8(12) . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C156 H156 120.0 . . ?
C162 C157 C158 119.9(13) . . ?
C162 C157 C138 119.9(11) . . ?
C158 C157 C138 120.1(12) . . ?
C157 C158 C159 118.2(13) . . ?
C157 C158 H158 120.9 . . ?
C159 C158 H158 120.9 . . ?
C160 C159 C158 121.0(14) . . ?
C160 C159 H159 119.5 . . ?
C158 C159 H159 119.5 . . ?
C159 C160 C161 122.2(15) . . ?
C159 C160 H160 118.9 . . ?
C161 C160 H160 118.9 . . ?
C160 C161 C162 117.9(14) . . ?
C160 C161 H161 121.0 . . ?
C162 C161 H161 121.0 . . ?
C157 C162 C161 120.8(13) . . ?
C157 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
Cl18 C171 Cl17 120.2(18) . . ?
Cl18 C171 Cl19 110.6(14) . . ?
Cl17 C171 Cl19 111.1(12) . . ?
Cl18 C171 H171 104.4 . . ?
Cl17 C171 H171 104.4 . . ?
Cl19 C171 H171 104.4 . . ?

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
C6 N1 C2 C3 -2.1(17) . . . . ?
Ir1 N1 C2 C3 168.3(9) . . . . ?
C6 N1 C2 C7 -177.8(10) . . . . ?
Ir1 N1 C2 C7 -7.4(12) . . . . ?
N1 C2 C3 C4 -1.5(18) . . . . ?
C7 C2 C3 C4 173.7(12) . . . . ?
C2 C3 C4 C5 2.6(18) . . . . ?
C2 C3 C4 C13 -170.0(11) . . . . ?
C3 C4 C5 C6 -0.4(18) . . . . ?
C13 C4 C5 C6 171.8(12) . . . . ?
C2 N1 C6 C5 4.4(17) . . . . ?
Ir1 N1 C6 C5 -164.8(9) . . . . ?
C4 C5 C6 N1 -3.2(19) . . . . ?
C3 C2 C7 C12 14.8(19) . . . . ?
N1 C2 C7 C12 -169.9(11) . . . . ?
C3 C2 C7 C8 -165.9(12) . . . . ?
N1 C2 C7 C8 9.5(15) . . . . ?
C12 C7 C8 C9 -3.5(17) . . . . ?
C2 C7 C8 C9 177.2(10) . . . . ?
C12 C7 C8 Ir1 172.3(9) . . . . ?
C2 C7 C8 Ir1 -7.0(13) . . . . ?
C7 C8 C9 C10 0.8(17) . . . . ?
Ir1 C8 C9 C10 -174.4(9) . . . . ?
C8 C9 C10 C11 3.0(19) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C10 C11 C12 C7 2(2) . . . . ?
C8 C7 C12 C11 2.3(19) . . . . ?
C2 C7 C12 C11 -178.4(12) . . . . ?
C3 C4 C13 C18 -89.9(14) . . . . ?
C5 C4 C13 C18 98.0(15) . . . . ?
C3 C4 C13 C14 86.2(14) . . . . ?
C5 C4 C13 C14 -86.0(15) . . . . ?
C18 C13 C14 C15 5.5(17) . . . . ?
C4 C13 C14 C15 -170.4(11) . . . . ?
C18 C13 C14 C19 -174.7(11) . . . . ?
C4 C13 C14 C19 9.4(17) . . . . ?
C13 C14 C15 C16 -0.9(17) . . . . ?
C19 C14 C15 C16 179.3(12) . . . . ?
C14 C15 C16 C17 -3.7(18) . . . . ?
C14 C15 C16 C20 174.7(11) . . . . ?
C15 C16 C17 C18 4.0(18) . . . . ?
C20 C16 C17 C18 -174.4(11) . . . . ?
C16 C17 C18 C13 0.4(17) . . . . ?
C16 C17 C18 C21 177.4(11) . . . . ?
C14 C13 C18 C17 -5.3(17) . . . . ?
C4 C13 C18 C17 170.6(11) . . . . ?
C14 C13 C18 C21 177.8(11) . . . . ?
C4 C13 C18 C21 -6.3(17) . . . . ?
C27 N22 C23 C24 -8.6(17) . . . . ?
Ir1 N22 C23 C24 164.2(10) . . . . ?
C27 N22 C23 C28 176.4(10) . . . . ?
Ir1 N22 C23 C28 -10.8(13) . . . . ?
N22 C23 C24 C25 4(2) . . . . ?
C28 C23 C24 C25 178.3(13) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C34 -171.8(13) . . . . ?
C24 C25 C26 C27 -3.7(18) . . . . ?
C34 C25 C26 C27 170.3(12) . . . . ?
C23 N22 C27 C26 7.1(16) . . . . ?
Ir1 N22 C27 C26 -164.8(9) . . . . ?
C25 C26 C27 N22 -1.1(18) . . . . ?
C24 C23 C28 C33 15(2) . . . . ?
N22 C23 C28 C33 -170.0(13) . . . . ?
C24 C23 C28 C29 -166.5(13) . . . . ?
N22 C23 C28 C29 8.2(16) . . . . ?
C33 C28 C29 C30 -2(2) . . . . ?
C23 C28 C29 C30 179.7(11) . . . . ?
C33 C28 C29 Ir1 176.1(12) . . . . ?
C23 C28 C29 Ir1 -2.1(15) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
Ir1 C29 C30 C31 -177.5(13) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C31 C32 C33 C28 2(3) . . . . ?
C29 C28 C33 C32 1(3) . . . . ?
C23 C28 C33 C32 179.0(17) . . . . ?
C26 C25 C34 C39 -74.9(18) . . . . ?
C24 C25 C34 C39 98.9(16) . . . . ?
C26 C25 C34 C35 103.9(17) . . . . ?
C24 C25 C34 C35 -82.4(18) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C25 C34 C35 C36 -178.1(15) . . . . ?
C39 C34 C35 C40 -174.7(19) . . . . ?
C25 C34 C35 C40 7(3) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C40 C35 C36 C37 178(2) . . . . ?
C35 C36 C37 C38 -6(3) . . . . ?
C35 C36 C37 C41 176.1(17) . . . . ?
C36 C37 C38 C39 6(2) . . . . ?
C41 C37 C38 C39 -177.2(15) . . . . ?
C37 C38 C39 C34 -2(2) . . . . ?
C37 C38 C39 C42 177.3(15) . . . . ?
C35 C34 C39 C38 -2(2) . . . . ?
C25 C34 C39 C38 177.2(12) . . . . ?
C35 C34 C39 C42 179.4(15) . . . . ?
C25 C34 C39 C42 -2(2) . . . . ?
C48 N43 C44 C45 2.0(17) . . . . ?
Ir1 N43 C44 C45 -176.8(9) . . . . ?
C48 N43 C44 C56 -177.9(10) . . . . ?
Ir1 N43 C44 C56 3.4(13) . . . . ?
N43 C44 C45 C46 -1.0(18) . . . . ?
C56 C44 C45 C46 178.8(11) . . . . ?
C44 C45 C46 C47 -0.9(19) . . . . ?
C44 C45 C46 C49 175.6(11) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C49 C46 C47 C48 -174.4(12) . . . . ?
C46 C47 C48 N43 -1(2) . . . . ?
C44 N43 C48 C47 -1.1(18) . . . . ?
Ir1 N43 C48 C47 177.5(10) . . . . ?
C47 C46 C49 C50 -160.5(13) . . . . ?
C45 C46 C49 C50 23.3(19) . . . . ?
C47 C46 C49 C54 25.5(19) . . . . ?
C45 C46 C49 C54 -150.7(12) . . . . ?
C54 C49 C50 C51 -0.8(18) . . . . ?
C46 C49 C50 C51 -174.9(11) . . . . ?
C53 N52 C51 C50 -2.6(18) . . . . ?
Zn1 N52 C51 C50 165.3(9) . . . . ?
C49 C50 C51 N52 3(2) . . . . ?
C51 N52 C53 C54 0.9(19) . . . . ?
Zn1 N52 C53 C54 -167.0(10) . . . . ?
N52 C53 C54 C49 0.7(19) . . . . ?
C50 C49 C54 C53 -0.7(18) . . . . ?
C46 C49 C54 C53 173.7(11) . . . . ?
C60 N55 C56 C57 1.2(16) . . . . ?
Ir1 N55 C56 C57 -179.8(9) . . . . ?
C60 N55 C56 C44 -178.4(10) . . . . ?
Ir1 N55 C56 C44 0.6(13) . . . . ?
N43 C44 C56 N55 -2.7(15) . . . . ?
C45 C44 C56 N55 177.5(10) . . . . ?
N43 C44 C56 C57 177.7(11) . . . . ?
C45 C44 C56 C57 -2.1(18) . . . . ?
N55 C56 C57 C58 -2.1(18) . . . . ?
C44 C56 C57 C58 177.5(12) . . . . ?
C56 C57 C58 C59 1.0(19) . . . . ?
C56 C57 C58 C61 -178.9(11) . . . . ?
C57 C58 C59 C60 0.8(19) . . . . ?
C61 C58 C59 C60 -179.3(12) . . . . ?
C56 N55 C60 C59 0.6(18) . . . . ?
Ir1 N55 C60 C59 -178.3(9) . . . . ?
C58 C59 C60 N55 -2(2) . . . . ?
C59 C58 C61 C62A 36(3) . . . . ?
C57 C58 C61 C62A -145(3) . . . . ?
C59 C58 C61 C62 -32(2) . . . . ?
C57 C58 C61 C62 147.9(18) . . . . ?
C59 C58 C61 C66 141.6(17) . . . . ?
C57 C58 C61 C66 -39(2) . . . . ?
C59 C58 C61 C66A -128(2) . . . . ?
C57 C58 C61 C66A 52(2) . . . . ?
C66 C61 C62 C63 15(3) . . . . ?
C58 C61 C62 C63 -172(2) . . . . ?
C65 N64 C63 C62 -6(4) . . . . ?
Zn2 N64 C63 C62 177(2) . . . . ?
C61 C62 C63 N64 -7(4) . . . . ?
C63 N64 C65 C66 10(3) . . . . ?
Zn2 N64 C65 C66 -171.9(18) . . . . ?
N64 C65 C66 C61 -3(4) . . . . ?
C62 C61 C66 C65 -10(3) . . . . ?
C58 C61 C66 C65 176.5(19) . . . . ?
C58 C61 C62A C63A -172(3) . . . . ?
C66A C61 C62A C63A -8(5) . . . . ?
C65A N64 C63A C62A 29(6) . . . . ?
Zn2 N64 C63A C62A 179(3) . . . . ?
C61 C62A C63A N64 -14(7) . . . . ?
C63A N64 C65A C66A -21(5) . . . . ?
Zn2 N64 C65A C66A -177(3) . . . . ?
N64 C65A C66A C61 1(6) . . . . ?
C62A C61 C66A C65A 13(5) . . . . ?
C58 C61 C66A C65A 179(3) . . . . ?
C71 N67 C68 C72 -178.9(11) . . . . ?
Zn1 N67 C68 C72 9.6(17) . . . . ?
C71 N67 C68 C69 -0.9(13) . . . . ?
Zn1 N67 C68 C69 -172.4(8) . . . . ?
C72 C68 C69 C70 177.3(12) . . . . ?
N67 C68 C69 C70 -0.7(14) . . . . ?
C68 C69 C70 C71 2.0(14) . . . . ?
C68 N67 C71 C90 178.6(11) . . . . ?
Zn1 N67 C71 C90 -10.0(15) . . . . ?
C68 N67 C71 C70 2.1(12) . . . . ?
Zn1 N67 C71 C70 173.6(7) . . . . ?
C69 C70 C71 N67 -2.6(13) . . . . ?
C69 C70 C71 C90 -178.9(12) . . . . ?
N67 C68 C72 C73 2(2) . . . . ?
C69 C68 C72 C73 -175.5(13) . . . . ?
N67 C68 C72 C91 -173.9(12) . . . . ?
C69 C68 C72 C91 8(2) . . . . ?
C75 N74 C73 C72 -176.0(12) . . . . ?
Zn1 N74 C73 C72 -11.1(18) . . . . ?
C75 N74 C73 C77 1.3(14) . . . . ?
Zn1 N74 C73 C77 166.3(9) . . . . ?
C68 C72 C73 N74 -2(2) . . . . ?
C91 C72 C73 N74 174.7(12) . . . . ?
C68 C72 C73 C77 -178.6(13) . . . . ?
C91 C72 C73 C77 -2.3(19) . . . . ?
C73 N74 C75 C78 178.3(13) . . . . ?
Zn1 N74 C75 C78 12.6(18) . . . . ?
C73 N74 C75 C76 -0.6(14) . . . . ?
Zn1 N74 C75 C76 -166.2(9) . . . . ?
C78 C75 C76 C77 -179.3(14) . . . . ?
N74 C75 C76 C77 -0.5(16) . . . . ?
C75 C76 C77 C73 1.2(16) . . . . ?
N74 C73 C77 C76 -1.7(17) . . . . ?
C72 C73 C77 C76 175.7(13) . . . . ?
N74 C75 C78 C79 0(2) . . . . ?
C76 C75 C78 C79 178.6(13) . . . . ?
N74 C75 C78 C97 -177.9(12) . . . . ?
C76 C75 C78 C97 1(2) . . . . ?
C75 C78 C79 N80 1(2) . . . . ?
C97 C78 C79 N80 178.7(11) . . . . ?
C75 C78 C79 C83 -180.0(14) . . . . ?
C97 C78 C79 C83 -2(2) . . . . ?
C81 N80 C79 C78 180.0(12) . . . . ?
Zn1 N80 C79 C78 -14.2(16) . . . . ?
C81 N80 C79 C83 0.6(13) . . . . ?
Zn1 N80 C79 C83 166.5(9) . . . . ?
C79 N80 C81 C84 179.4(12) . . . . ?
Zn1 N80 C81 C84 14.1(18) . . . . ?
C79 N80 C81 C82 -0.6(14) . . . . ?
Zn1 N80 C81 C82 -165.9(9) . . . . ?
N80 C81 C82 C83 0.3(17) . . . . ?
C84 C81 C82 C83 -179.7(13) . . . . ?
C81 C82 C83 C79 0.1(17) . . . . ?
C78 C79 C83 C82 -179.8(13) . . . . ?
N80 C79 C83 C82 -0.5(16) . . . . ?
N80 C81 C84 C85 -4(2) . . . . ?
C82 C81 C84 C85 175.9(13) . . . . ?
N80 C81 C84 C103 178.1(12) . . . . ?
C82 C81 C84 C103 -2(2) . . . . ?
C87 N86 C85 C84 176.7(12) . . . . ?
Zn1 N86 C85 C84 -9.0(17) . . . . ?
C87 N86 C85 C89 1.1(13) . . . . ?
Zn1 N86 C85 C89 175.3(9) . . . . ?
C81 C84 C85 N86 2(2) . . . . ?
C103 C84 C85 N86 179.5(12) . . . . ?
C81 C84 C85 C89 176.6(13) . . . . ?
C103 C84 C85 C89 -6(2) . . . . ?
C85 N86 C87 C90 -179.5(11) . . . . ?
Zn1 N86 C87 C90 6.3(17) . . . . ?
C85 N86 C87 C88 -0.1(13) . . . . ?
Zn1 N86 C87 C88 -174.3(8) . . . . ?
C90 C87 C88 C89 178.4(13) . . . . ?
N86 C87 C88 C89 -1.0(16) . . . . ?
C87 C88 C89 C85 1.6(16) . . . . ?
N86 C85 C89 C88 -1.7(16) . . . . ?
C84 C85 C89 C88 -177.5(13) . . . . ?
N86 C87 C90 C71 0.8(19) . . . . ?
C88 C87 C90 C71 -178.5(12) . . . . ?
N86 C87 C90 C109 179.7(11) . . . . ?
C88 C87 C90 C109 0.4(18) . . . . ?
N67 C71 C90 C87 1.2(19) . . . . ?
C70 C71 C90 C87 177.0(12) . . . . ?
N67 C71 C90 C109 -177.8(10) . . . . ?
C70 C71 C90 C109 -1.9(17) . . . . ?
C68 C72 C91 C96 -103.6(17) . . . . ?
C73 C72 C91 C96 79.9(18) . . . . ?
C68 C72 C91 C92 80(2) . . . . ?
C73 C72 C91 C92 -97(2) . . . . ?
C96 C91 C92 C93 -2(4) . . . . ?
C72 C91 C92 C93 175(2) . . . . ?
C91 C92 C93 C94 -1(4) . . . . ?
C92 C93 C94 C95 6(4) . . . . ?
C93 C94 C95 C96 -7(4) . . . . ?
C92 C91 C96 C95 1(3) . . . . ?
C72 C91 C96 C95 -176.0(14) . . . . ?
C94 C95 C96 C91 4(3) . . . . ?
C79 C78 C97 C98 86(2) . . . . ?
C75 C78 C97 C98 -96(2) . . . . ?
C79 C78 C97 C102 -93.3(17) . . . . ?
C75 C78 C97 C102 84.8(18) . . . . ?
C102 C97 C98 C99 -4(3) . . . . ?
C78 C97 C98 C99 177(2) . . . . ?
C97 C98 C99 C100 1(4) . . . . ?
C98 C99 C100 C101 2(4) . . . . ?
C99 C100 C101 C102 -3(3) . . . . ?
C98 C97 C102 C101 4(3) . . . . ?
C78 C97 C102 C101 -176.8(16) . . . . ?
C100 C101 C102 C97 -1(3) . . . . ?
C85 C84 C103 C104 118.2(17) . . . . ?
C81 C84 C103 C104 -63.8(19) . . . . ?
C85 C84 C103 C108 -64(2) . . . . ?
C81 C84 C103 C108 113.6(18) . . . . ?
C108 C103 C104 C105 0(3) . . . . ?
C84 C103 C104 C105 177.7(17) . . . . ?
C103 C104 C105 C106 -2(3) . . . . ?
C104 C105 C106 C107 3(4) . . . . ?
C105 C106 C107 C108 -3(4) . . . . ?
C104 C103 C108 C107 0(3) . . . . ?
C84 C103 C108 C107 -177.5(17) . . . . ?
C106 C107 C108 C103 1(3) . . . . ?
C87 C90 C109 C110 115.4(16) . . . . ?
C71 C90 C109 C110 -65.6(17) . . . . ?
C87 C90 C109 C114 -62.7(16) . . . . ?
C71 C90 C109 C114 116.3(14) . . . . ?
C114 C109 C110 C111 0(2) . . . . ?
C90 C109 C110 C111 -177.6(14) . . . . ?
C109 C110 C111 C112 1(3) . . . . ?
C110 C111 C112 C113 -3(3) . . . . ?
C111 C112 C113 C114 2(3) . . . . ?
C112 C113 C114 C109 0(3) . . . . ?
C110 C109 C114 C113 -1(2) . . . . ?
C90 C109 C114 C113 177.1(14) . . . . ?
C119 N115 C116 C138 -177.1(11) . . . . ?
Zn2 N115 C116 C138 16.2(17) . . . . ?
C119 N115 C116 C117 0.3(13) . . . . ?
Zn2 N115 C116 C117 -166.4(8) . . . . ?
N115 C116 C117 C118 1.1(15) . . . . ?
C138 C116 C117 C118 178.6(12) . . . . ?
C116 C117 C118 C119 -2.0(15) . . . . ?
C116 N115 C119 C120 179.4(12) . . . . ?
Zn2 N115 C119 C120 -14.0(18) . . . . ?
C116 N115 C119 C118 -1.6(13) . . . . ?
Zn2 N115 C119 C118 165.0(9) . . . . ?
C117 C118 C119 N115 2.3(15) . . . . ?
C117 C118 C119 C120 -178.7(12) . . . . ?
N115 C119 C120 C121 6(2) . . . . ?
C118 C119 C120 C121 -172.7(13) . . . . ?
N115 C119 C120 C139 -173.0(12) . . . . ?
C118 C119 C120 C139 8.1(19) . . . . ?
C123 N122 C121 C120 174.9(13) . . . . ?
Zn2 N122 C121 C120 2.5(19) . . . . ?
C123 N122 C121 C125 -0.3(15) . . . . ?
Zn2 N122 C121 C125 -172.8(10) . . . . ?
C119 C120 C121 N122 0(2) . . . . ?
C139 C120 C121 N122 179.1(12) . . . . ?
C119 C120 C121 C125 174.6(13) . . . . ?
C139 C120 C121 C125 -6(2) . . . . ?
C121 N122 C123 C126 177.4(15) . . . . ?
Zn2 N122 C123 C126 -10(2) . . . . ?
C121 N122 C123 C124 0.0(16) . . . . ?
Zn2 N122 C123 C124 172.6(11) . . . . ?
C126 C123 C124 C125 -177.0(17) . . . . ?
N122 C123 C124 C125 0.3(19) . . . . ?
C123 C124 C125 C121 -0.5(19) . . . . ?
N122 C121 C125 C124 0.5(17) . . . . ?
C120 C121 C125 C124 -174.7(14) . . . . ?
C124 C123 C126 C127 173.6(17) . . . . ?
N122 C123 C126 C127 -3(3) . . . . ?
C124 C123 C126 C145 -10(3) . . . . ?
N122 C123 C126 C145 173.5(15) . . . . ?
C129 N128 C127 C126 -178.7(16) . . . . ?
Zn2 N128 C127 C126 16(2) . . . . ?
C129 N128 C127 C131 3.0(17) . . . . ?
Zn2 N128 C127 C131 -162.4(11) . . . . ?
C123 C126 C127 N128 0(3) . . . . ?
C145 C126 C127 N128 -176.5(16) . . . . ?
C123 C126 C127 C131 178.4(18) . . . . ?
C145 C126 C127 C131 1(3) . . . . ?
C127 N128 C129 C132 -179.9(15) . . . . ?
Zn2 N128 C129 C132 -15(2) . . . . ?
C127 N128 C129 C130 -2.7(17) . . . . ?
Zn2 N128 C129 C130 162.6(11) . . . . ?
N128 C129 C130 C131 1(2) . . . . ?
C132 C129 C130 C131 178.6(17) . . . . ?
C129 C130 C131 C127 1(2) . . . . ?
N128 C127 C131 C130 -2(2) . . . . ?
C126 C127 C131 C130 179.4(17) . . . . ?
N128 C129 C132 C133 6(2) . . . . ?
C130 C129 C132 C133 -170.8(15) . . . . ?
N128 C129 C132 C151 -179.2(14) . . . . ?
C130 C129 C132 C151 4(2) . . . . ?
C135 N134 C133 C137 -1.4(16) . . . . ?
Zn2 N134 C133 C137 -179.6(10) . . . . ?
C135 N134 C133 C132 178.5(13) . . . . ?
Zn2 N134 C133 C132 0(2) . . . . ?
C129 C132 C133 N134 1(2) . . . . ?
C151 C132 C133 N134 -173.4(13) . . . . ?
C129 C132 C133 C137 -178.8(15) . . . . ?
C151 C132 C133 C137 7(2) . . . . ?
C133 N134 C135 C138 -179.5(12) . . . . ?
Zn2 N134 C135 C138 -1.4(18) . . . . ?
C133 N134 C135 C136 1.3(14) . . . . ?
Zn2 N134 C135 C136 179.4(9) . . . . ?
N134 C135 C136 C137 -0.7(16) . . . . ?
C138 C135 C136 C137 -179.9(12) . . . . ?
C135 C136 C137 C133 -0.2(16) . . . . ?
N134 C133 C137 C136 1.0(17) . . . . ?
C132 C133 C137 C136 -178.9(13) . . . . ?
N115 C116 C138 C135 1.4(19) . . . . ?
C117 C116 C138 C135 -175.7(12) . . . . ?
N115 C116 C138 C157 179.1(11) . . . . ?
C117 C116 C138 C157 2.0(18) . . . . ?
N134 C135 C138 C116 -9.3(19) . . . . ?
C136 C135 C138 C116 169.8(12) . . . . ?
N134 C135 C138 C157 173.0(11) . . . . ?
C136 C135 C138 C157 -7.9(18) . . . . ?
C119 C120 C139 C144 -101.8(18) . . . . ?
C121 C120 C139 C144 79(2) . . . . ?
C119 C120 C139 C140 72.7(18) . . . . ?
C121 C120 C139 C140 -106.5(16) . . . . ?
C144 C139 C140 C141 4(3) . . . . ?
C120 C139 C140 C141 -170.9(15) . . . . ?
C139 C140 C141 C142 -3(3) . . . . ?
C140 C141 C142 C143 0(3) . . . . ?
C141 C142 C143 C144 3(3) . . . . ?
C140 C139 C144 C143 -1(3) . . . . ?
C120 C139 C144 C143 173.0(17) . . . . ?
C142 C143 C144 C139 -2(3) . . . . ?
C123 C126 C145 C150 120.2(19) . . . . ?
C127 C126 C145 C150 -63(2) . . . . ?
C123 C126 C145 C146 -62(2) . . . . ?
C127 C126 C145 C146 115.6(19) . . . . ?
C150 C145 C146 C147 1(3) . . . . ?
C126 C145 C146 C147 -176.9(16) . . . . ?
C145 C146 C147 C148 1(3) . . . . ?
C146 C147 C148 C149 -5(3) . . . . ?
C147 C148 C149 C150 6(3) . . . . ?
C146 C145 C150 C149 0(3) . . . . ?
C126 C145 C150 C149 178.0(17) . . . . ?
C148 C149 C150 C145 -4(3) . . . . ?
C129 C132 C151 C152 -106.9(15) . . . . ?
C133 C132 C151 C152 68.2(15) . . . . ?
C129 C132 C151 C156 72.8(15) . . . . ?
C133 C132 C151 C156 -112.2(13) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C132 C151 C152 C153 179.6(12) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C132 C151 C156 C155 -179.6(12) . . . . ?
C116 C138 C157 C162 -56.3(18) . . . . ?
C135 C138 C157 C162 121.5(14) . . . . ?
C116 C138 C157 C158 120.1(14) . . . . ?
C135 C138 C157 C158 -62.0(17) . . . . ?
C162 C157 C158 C159 -3(2) . . . . ?
C138 C157 C158 C159 -179.6(14) . . . . ?
C157 C158 C159 C160 2(3) . . . . ?
C158 C159 C160 C161 1(3) . . . . ?
C159 C160 C161 C162 -2(3) . . . . ?
C158 C157 C162 C161 2(2) . . . . ?
C138 C157 C162 C161 178.8(14) . . . . ?
C160 C161 C162 C157 0(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Chloroform/hexane
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1472898'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C58 H60 F6 Ir N4 P'
_chemical_formula_moiety         'C58 H60 Ir N4, F6 P'
_chemical_formula_weight         1150.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   11.8361(13)
_cell_length_b                   19.8984(18)
_cell_length_c                   22.685(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.078(6)
_cell_angle_gamma                90.0000
_cell_volume                     5204.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8418
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328.00
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.948

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            31541
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4744
_reflns_number_gt                4554
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0368
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4744
_refine_ls_number_parameters     324
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0189P)²+5.9178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.2500 0.30155(2) 0.5000 0.01862(4) Uani 1 2 d S T P . .
P1 P 0.7500 0.13917(4) 0.5000 0.03661(18) Uani 1 2 d S T P . .
F1 F 0.7946(2) 0.13941(9) 0.57067(8) 0.0894(6) Uani 1 1 d . . . . .
F2 F 0.62134(16) 0.13911(8) 0.50893(11) 0.0839(6) Uani 1 1 d . . . . .
F3 F 0.7500 0.05872(8) 0.5000 0.0425(4) Uani 1 2 d S T P . .
F4 F 0.7500 0.21941(10) 0.5000 0.0791(8) Uani 1 2 d S T P . .
N1 N 0.40789(13) 0.30776(7) 0.55928(7) 0.0212(3) Uani 1 1 d . . . . .
N22 N 0.20353(13) 0.21702(8) 0.54774(6) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.41965(16) 0.35741(9) 0.60176(8) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.52622(16) 0.36895(9) 0.64122(8) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.5332 0.4041 0.6702 0.030 Uiso 1 1 calc R U . . .
C4 C 0.62285(16) 0.32994(10) 0.63904(8) 0.0257(4) Uani 1 1 d . . . . .
C5 C 0.60679(16) 0.27858(10) 0.59612(9) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.6697 0.2499 0.5936 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50087(16) 0.26935(10) 0.55758(8) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.4926 0.2344 0.5284 0.031 Uiso 1 1 calc R U . . .
C7 C 0.31236(16) 0.39540(9) 0.59986(8) 0.0234(4) Uani 1 1 d . . . . .
C8 C 0.21664(16) 0.37617(9) 0.55377(8) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.11344(16) 0.41193(10) 0.54994(9) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.0474 0.4009 0.5191 0.035 Uiso 1 1 calc R U . . .
C10 C 0.10550(18) 0.46318(11) 0.59025(10) 0.0352(5) Uani 1 1 d . . . . .
H10 H 0.0343 0.4866 0.5867 0.042 Uiso 1 1 calc R U . . .
C11 C 0.20052(18) 0.48058(11) 0.63577(10) 0.0362(5) Uani 1 1 d . . . . .
H11 H 0.1942 0.5153 0.6636 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30453(17) 0.44708(10) 0.64039(9) 0.0308(4) Uani 1 1 d . . . . .
H12 H 0.3704 0.4592 0.6710 0.037 Uiso 1 1 calc R U . . .
C13 C 0.73908(16) 0.34052(10) 0.67993(9) 0.0296(4) Uani 1 1 d . . . . .
C14 C 0.83566(18) 0.35104(12) 0.65439(11) 0.0388(5) Uani 1 1 d . . . . .
C15 C 0.94565(19) 0.35369(13) 0.69282(12) 0.0479(6) Uani 1 1 d . . . . .
H15 H 1.0110 0.3610 0.6759 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9626(2) 0.34607(12) 0.75478(13) 0.0491(6) Uani 1 1 d . . . . .
C17 C 0.8665(2) 0.33910(11) 0.77923(11) 0.0421(6) Uani 1 1 d . . . . .
H17 H 0.8771 0.3361 0.8219 0.051 Uiso 1 1 calc R U . . .
C18 C 0.75395(18) 0.33639(10) 0.74306(10) 0.0315(5) Uani 1 1 d . . . . .
C19 C 0.8238(2) 0.36154(15) 0.58732(12) 0.0536(7) Uani 1 1 d . . . . .
H19A H 0.8228 0.3179 0.5673 0.064 Uiso 1 1 calc R U . . .
H19B H 0.8896 0.3881 0.5807 0.064 Uiso 1 1 calc R U . . .
H19C H 0.7514 0.3855 0.5705 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0832(2) 0.34277(17) 0.79544(16) 0.0766(10) Uani 1 1 d . . . . .
H20A H 1.1397 0.3603 0.7737 0.092 Uiso 1 1 calc R U . . .
H20B H 1.1023 0.2960 0.8071 0.092 Uiso 1 1 calc R U . . .
H20C H 1.0857 0.3698 0.8318 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6544(2) 0.32747(12) 0.77326(10) 0.0379(5) Uani 1 1 d . . . . .
H21A H 0.6142 0.3705 0.7737 0.045 Uiso 1 1 calc R U . . .
H21B H 0.6837 0.3119 0.8149 0.045 Uiso 1 1 calc R U . . .
H21C H 0.6002 0.2942 0.7509 0.045 Uiso 1 1 calc R U . . .
C23 C 0.22334(15) 0.15518(9) 0.52673(8) 0.0200(4) Uani 1 1 d . . . . .
C24 C 0.19480(15) 0.09733(9) 0.55365(8) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.2105 0.0549 0.5381 0.028 Uiso 1 1 calc R U . . .
C25 C 0.14337(15) 0.09979(10) 0.60325(8) 0.0228(4) Uani 1 1 d . . . . .
C26 C 0.12150(16) 0.16383(10) 0.62280(8) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.0847 0.1687 0.6557 0.031 Uiso 1 1 calc R U . . .
C27 C 0.15273(16) 0.22012(10) 0.59490(8) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.1376 0.2631 0.6097 0.030 Uiso 1 1 calc R U . . .
C28 C 0.11615(17) 0.03511(10) 0.63324(9) 0.0277(4) Uani 1 1 d . . . . .
C29 C 0.0326(2) -0.00789(11) 0.58640(10) 0.0377(5) Uani 1 1 d . . . . .
H29A H 0.0688 -0.0187 0.5528 0.045 Uiso 1 1 calc R U . . .
H29B H -0.0393 0.0172 0.5711 0.045 Uiso 1 1 calc R U . . .
H29C H 0.0149 -0.0496 0.6055 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2291(2) -0.00379(12) 0.65622(11) 0.0417(5) Uani 1 1 d . . . . .
H30A H 0.2826 0.0235 0.6861 0.050 Uiso 1 1 calc R U . . .
H30B H 0.2647 -0.0139 0.6222 0.050 Uiso 1 1 calc R U . . .
H30C H 0.2124 -0.0459 0.6750 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0596(2) 0.04877(12) 0.68615(11) 0.0443(6) Uani 1 1 d . . . . .
H31A H -0.0147 0.0716 0.6714 0.053 Uiso 1 1 calc R U . . .
H31B H 0.1108 0.0773 0.7159 0.053 Uiso 1 1 calc R U . . .
H31C H 0.0466 0.0061 0.7052 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.0166(18) . ?
Ir1 C8 2.0166(18) 2_556 ?
Ir1 N1 2.0442(15) . ?
Ir1 N1 2.0442(15) 2_556 ?
Ir1 N22 2.1387(15) 2_556 ?
Ir1 N22 2.1387(15) . ?
P1 F1 1.5703(17) . ?
P1 F1 1.5703(17) 2_656 ?
P1 F2 1.5810(16) 2_656 ?
P1 F2 1.5810(16) . ?
P1 F4 1.597(2) . ?
P1 F3 1.6009(18) . ?
N1 C6 1.348(2) . ?
N1 C2 1.365(2) . ?
N22 C27 1.342(2) . ?
N22 C23 1.359(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.470(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C13 1.490(3) . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.405(3) . ?
C13 C14 1.409(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.511(3) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 C20 1.516(3) . ?
C17 C18 1.399(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.502(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.381(3) . ?
C23 C23 1.488(3) 2_556 ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C28 1.524(3) . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.525(3) . ?
C28 C30 1.531(3) . ?
C28 C29 1.538(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ir1 C8 85.16(10) . 2_556 ?
C8 Ir1 N1 80.36(7) . . ?
C8 Ir1 N1 94.50(7) 2_556 . ?
C8 Ir1 N1 94.50(7) . 2_556 ?
C8 Ir1 N1 80.36(7) 2_556 2_556 ?
N1 Ir1 N1 173.07(8) . 2_556 ?
C8 Ir1 N22 173.40(6) . 2_556 ?
C8 Ir1 N22 99.49(7) 2_556 2_556 ?
N1 Ir1 N22 94.54(6) . 2_556 ?
N1 Ir1 N22 90.92(6) 2_556 2_556 ?
C8 Ir1 N22 99.49(7) . . ?
C8 Ir1 N22 173.40(6) 2_556 . ?
N1 Ir1 N22 90.92(6) . . ?
N1 Ir1 N22 94.54(6) 2_556 . ?
N22 Ir1 N22 76.29(8) 2_556 . ?
F1 P1 F1 179.66(15) . 2_656 ?
F1 P1 F2 91.11(12) . 2_656 ?
F1 P1 F2 88.89(12) 2_656 2_656 ?
F1 P1 F2 88.88(12) . . ?
F1 P1 F2 91.12(12) 2_656 . ?
F2 P1 F2 179.90(13) 2_656 . ?
F1 P1 F4 89.83(7) . . ?
F1 P1 F4 89.83(7) 2_656 . ?
F2 P1 F4 90.05(7) 2_656 . ?
F2 P1 F4 90.05(7) . . ?
F1 P1 F3 90.17(7) . . ?
F1 P1 F3 90.17(7) 2_656 . ?
F2 P1 F3 89.95(7) 2_656 . ?
F2 P1 F3 89.95(7) . . ?
F4 P1 F3 180.0 . . ?
C6 N1 C2 118.50(16) . . ?
C6 N1 Ir1 125.30(12) . . ?
C2 N1 Ir1 116.12(12) . . ?
C27 N22 C23 117.73(16) . . ?
C27 N22 Ir1 125.48(12) . . ?
C23 N22 Ir1 116.74(11) . . ?
N1 C2 C3 120.44(17) . . ?
N1 C2 C7 113.71(16) . . ?
C3 C2 C7 125.85(17) . . ?
C2 C3 C4 121.19(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.75(17) . . ?
C3 C4 C13 123.32(17) . . ?
C5 C4 C13 119.93(17) . . ?
C6 C5 C4 120.31(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C5 122.78(17) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C12 C7 C8 121.75(17) . . ?
C12 C7 C2 123.03(17) . . ?
C8 C7 C2 115.22(16) . . ?
C9 C8 C7 116.86(17) . . ?
C9 C8 Ir1 128.65(14) . . ?
C7 C8 Ir1 114.45(13) . . ?
C10 C9 C8 121.42(19) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.63(19) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.59(19) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 119.72(19) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 120.10(19) . . ?
C18 C13 C4 120.76(18) . . ?
C14 C13 C4 119.05(19) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C19 119.0(2) . . ?
C13 C14 C19 122.40(19) . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C20 120.0(3) . . ?
C15 C16 C20 121.6(3) . . ?
C16 C17 C18 122.0(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C21 118.6(2) . . ?
C13 C18 C21 122.79(18) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C24 121.40(16) . . ?
N22 C23 C23 115.11(10) . 2_556 ?
C24 C23 C23 123.49(10) . 2_556 ?
C23 C24 C25 121.48(17) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 115.80(17) . . ?
C26 C25 C28 123.87(16) . . ?
C24 C25 C28 120.32(17) . . ?
C27 C26 C25 120.61(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N22 C27 C26 122.96(18) . . ?
N22 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C25 C28 C31 112.06(17) . . ?
C25 C28 C30 108.82(16) . . ?
C31 C28 C30 109.09(18) . . ?
C25 C28 C29 109.24(16) . . ?
C31 C28 C29 108.35(17) . . ?
C30 C28 C29 109.26(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 1.6(3) . . . . ?
Ir1 N1 C2 C3 -175.18(13) . . . . ?
C6 N1 C2 C7 -179.25(16) . . . . ?
Ir1 N1 C2 C7 3.9(2) . . . . ?
N1 C2 C3 C4 -0.8(3) . . . . ?
C7 C2 C3 C4 -179.81(18) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C13 179.55(18) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C13 C4 C5 C6 -178.71(19) . . . . ?
C2 N1 C6 C5 -0.8(3) . . . . ?
Ir1 N1 C6 C5 175.69(15) . . . . ?
C4 C5 C6 N1 -0.9(3) . . . . ?
N1 C2 C7 C12 178.20(17) . . . . ?
C3 C2 C7 C12 -2.8(3) . . . . ?
N1 C2 C7 C8 -2.0(2) . . . . ?
C3 C2 C7 C8 177.09(18) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C2 C7 C8 C9 -179.03(17) . . . . ?
C12 C7 C8 Ir1 178.92(15) . . . . ?
C2 C7 C8 Ir1 -0.9(2) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
Ir1 C8 C9 C10 -178.74(16) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C2 C7 C12 C11 180.00(19) . . . . ?
C3 C4 C13 C18 59.0(3) . . . . ?
C5 C4 C13 C18 -120.6(2) . . . . ?
C3 C4 C13 C14 -124.6(2) . . . . ?
C5 C4 C13 C14 55.8(3) . . . . ?
C18 C13 C14 C15 3.3(3) . . . . ?
C4 C13 C14 C15 -173.2(2) . . . . ?
C18 C13 C14 C19 -174.9(2) . . . . ?
C4 C13 C14 C19 8.6(3) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C19 C14 C15 C16 178.5(2) . . . . ?
C14 C15 C16 C17 -3.4(4) . . . . ?
C14 C15 C16 C20 174.4(2) . . . . ?
C15 C16 C17 C18 3.1(3) . . . . ?
C20 C16 C17 C18 -174.8(2) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C16 C17 C18 C21 178.9(2) . . . . ?
C14 C13 C18 C17 -3.6(3) . . . . ?
C4 C13 C18 C17 172.84(18) . . . . ?
C14 C13 C18 C21 178.0(2) . . . . ?
C4 C13 C18 C21 -5.6(3) . . . . ?
C27 N22 C23 C24 -1.5(2) . . . . ?
Ir1 N22 C23 C24 -178.96(13) . . . . ?
C27 N22 C23 C23 178.27(18) . . . 2_556 ?
Ir1 N22 C23 C23 0.8(2) . . . 2_556 ?
N22 C23 C24 C25 0.6(3) . . . . ?
C23 C23 C24 C25 -179.1(2) 2_556 . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C23 C24 C25 C28 -178.15(16) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C28 C25 C26 C27 177.38(18) . . . . ?
C23 N22 C27 C26 0.7(3) . . . . ?
Ir1 N22 C27 C26 177.96(13) . . . . ?
C25 C26 C27 N22 0.9(3) . . . . ?
C26 C25 C28 C31 1.3(3) . . . . ?
C24 C25 C28 C31 -179.62(18) . . . . ?
C26 C25 C28 C30 -119.4(2) . . . . ?
C24 C25 C28 C30 59.7(2) . . . . ?
C26 C25 C28 C29 121.4(2) . . . . ?
C24 C25 C28 C29 -59.5(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'Dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_ZnTPP-ether
_database_code_depnum_ccdc_archive 'CCDC 1472899'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_audit_creation_date             2015-12-17
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H38 N4 O Zn'
_chemical_formula_moiety         'C48 H38 N4 O Zn'
_chemical_formula_weight         752.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   14.8095(16)
_cell_length_b                   17.054(2)
_cell_length_c                   14.9092(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0813(16)
_cell_angle_gamma                90.0000
_cell_volume                     3765.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1735
_cell_measurement_theta_min      19.20
_cell_measurement_theta_max      47.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568.00
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            19272
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_theta_max         68.203
_diffrn_reflns_theta_min         3.953
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3425
_reflns_number_gt                3110
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0793
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3425
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0459P)²+2.3811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn -1.5491 0.6778
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.5000 0.14744(2) 0.2500 0.02431(10) Uani 1 2 d S T P . .
O25 O 0.5000 0.27396(9) 0.2500 0.0381(4) Uani 1 2 d S T P . .
N1 N 0.62354(8) 0.13008(7) 0.31008(8) 0.0262(3) Uani 1 1 d . . . . .
N8 N 0.44086(8) 0.13151(7) 0.37430(8) 0.0263(3) Uani 1 1 d . . . . .
C2 C 0.64123(10) 0.12249(9) 0.40011(10) 0.0276(3) Uani 1 1 d . . . . .
C3 C 0.73620(10) 0.10638(10) 0.41273(11) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.7660 0.0982 0.4684 0.041 Uiso 1 1 calc R U . . .
C4 C 0.77461(10) 0.10513(10) 0.33107(11) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.8365 0.0958 0.3183 0.042 Uiso 1 1 calc R U . . .
C5 C 0.70435(10) 0.12050(9) 0.26651(10) 0.0283(3) Uani 1 1 d . . . . .
C6 C 0.57734(10) 0.12725(8) 0.46968(10) 0.0272(3) Uani 1 1 d . . . . .
C7 C 0.48341(10) 0.13136(9) 0.45642(10) 0.0280(3) Uani 1 1 d . . . . .
C9 C 0.34986(10) 0.12948(9) 0.39139(10) 0.0289(3) Uani 1 1 d . . . . .
C10 C 0.33454(11) 0.13061(11) 0.48669(11) 0.0366(4) Uani 1 1 d . . . . .
H10 H 0.2776 0.1303 0.5159 0.044 Uiso 1 1 calc R U . . .
C11 C 0.41638(11) 0.13215(10) 0.52665(11) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.4278 0.1335 0.5894 0.043 Uiso 1 1 calc R U . . .
C12 C 0.28189(10) 0.12341(9) 0.32636(10) 0.0282(3) Uani 1 1 d . . . . .
C13 C 0.61257(10) 0.12540(9) 0.56367(10) 0.0275(3) Uani 1 1 d . . . . .
C14 C 0.67268(11) 0.18278(10) 0.59308(11) 0.0342(3) Uani 1 1 d . . . . .
H14 H 0.6895 0.2241 0.5538 0.041 Uiso 1 1 calc R U . . .
C15 C 0.70833(12) 0.18022(11) 0.67918(11) 0.0399(4) Uani 1 1 d . . . . .
H15 H 0.7501 0.2191 0.6981 0.048 Uiso 1 1 calc R U . . .
C16 C 0.68305(11) 0.12097(11) 0.73750(11) 0.0380(4) Uani 1 1 d . . . . .
H16 H 0.7072 0.1192 0.7965 0.046 Uiso 1 1 calc R U . . .
C17 C 0.62255(11) 0.06444(10) 0.70947(11) 0.0355(4) Uani 1 1 d . . . . .
H17 H 0.6045 0.0242 0.7497 0.043 Uiso 1 1 calc R U . . .
C18 C 0.58801(10) 0.06605(9) 0.62309(10) 0.0315(3) Uani 1 1 d . . . . .
H18 H 0.5472 0.0263 0.6042 0.038 Uiso 1 1 calc R U . . .
C19 C 0.18616(10) 0.11427(10) 0.35782(10) 0.0312(3) Uani 1 1 d . . . . .
C20 C 0.15429(13) 0.04136(12) 0.38150(14) 0.0499(5) Uani 1 1 d . . . . .
H20 H 0.1937 -0.0026 0.3806 0.060 Uiso 1 1 calc R U . . .
C21 C 0.06480(15) 0.03189(15) 0.40673(15) 0.0640(6) Uani 1 1 d . . . . .
H21 H 0.0430 -0.0186 0.4226 0.077 Uiso 1 1 calc R U . . .
C22 C 0.00726(12) 0.09559(17) 0.40888(13) 0.0625(7) Uani 1 1 d . . . . .
H22 H -0.0540 0.0891 0.4261 0.075 Uiso 1 1 calc R U . . .
C23 C 0.03888(15) 0.16749(18) 0.38617(19) 0.0781(8) Uani 1 1 d . . . . .
H23 H -0.0005 0.2115 0.3875 0.094 Uiso 1 1 calc R U . . .
C24 C 0.12846(14) 0.17737(14) 0.36096(16) 0.0607(6) Uani 1 1 d . . . . .
H24 H 0.1500 0.2281 0.3458 0.073 Uiso 1 1 calc R U . . .
C26 C 0.50073(12) 0.31923(10) 0.33134(11) 0.0398(4) Uani 1 1 d . . . . .
H26A H 0.5406 0.3653 0.3233 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5259 0.2869 0.3805 0.048 Uiso 1 1 calc R U . . .
C27 C 0.40788(15) 0.34671(13) 0.35707(15) 0.0542(5) Uani 1 1 d . . . . .
H27A H 0.3674 0.3014 0.3621 0.065 Uiso 1 1 calc R U . . .
H27B H 0.3849 0.3826 0.3110 0.065 Uiso 1 1 calc R U . . .
H27C H 0.4108 0.3740 0.4148 0.065 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zn1 N1 2.0573(12) . ?
Zn1 N1 2.0573(12) 2_655 ?
Zn1 N8 2.0688(12) 2_655 ?
Zn1 N8 2.0688(12) . ?
Zn1 O25 2.1577(16) . ?
O25 C26 1.4375(18) 2_655 ?
O25 C26 1.4375(18) . ?
N1 C5 1.3723(19) . ?
N1 C2 1.3734(19) . ?
N8 C9 1.3724(19) . ?
N8 C7 1.3762(19) . ?
C2 C6 1.407(2) . ?
C2 C3 1.445(2) . ?
C3 C4 1.345(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.441(2) . ?
C4 H4 0.9500 . ?
C5 C12 1.401(2) 2_655 ?
C6 C7 1.407(2) . ?
C6 C13 1.495(2) . ?
C7 C11 1.444(2) . ?
C9 C12 1.400(2) . ?
C9 C10 1.439(2) . ?
C10 C11 1.350(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C5 1.401(2) 2_655 ?
C12 C19 1.502(2) . ?
C13 C14 1.393(2) . ?
C13 C18 1.394(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.375(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.503(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 163.45(7) . 2_655 ?
N1 Zn1 N8 89.64(5) . 2_655 ?
N1 Zn1 N8 88.19(5) 2_655 2_655 ?
N1 Zn1 N8 88.19(5) . . ?
N1 Zn1 N8 89.64(5) 2_655 . ?
N8 Zn1 N8 164.90(7) 2_655 . ?
N1 Zn1 O25 98.27(3) . . ?
N1 Zn1 O25 98.27(3) 2_655 . ?
N8 Zn1 O25 97.55(3) 2_655 . ?
N8 Zn1 O25 97.55(3) . . ?
C26 O25 C26 115.04(18) 2_655 . ?
C26 O25 Zn1 122.48(9) 2_655 . ?
C26 O25 Zn1 122.48(9) . . ?
C5 N1 C2 106.63(12) . . ?
C5 N1 Zn1 125.92(10) . . ?
C2 N1 Zn1 127.40(10) . . ?
C9 N8 C7 106.46(12) . . ?
C9 N8 Zn1 125.93(10) . . ?
C7 N8 Zn1 127.10(10) . . ?
N1 C2 C6 125.98(13) . . ?
N1 C2 C3 109.23(13) . . ?
C6 C2 C3 124.77(14) . . ?
C4 C3 C2 107.34(13) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C3 C4 C5 107.22(13) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
N1 C5 C12 126.30(14) . 2_655 ?
N1 C5 C4 109.57(13) . . ?
C12 C5 C4 124.12(14) 2_655 . ?
C7 C6 C2 124.40(14) . . ?
C7 C6 C13 118.47(13) . . ?
C2 C6 C13 117.10(13) . . ?
N8 C7 C6 125.22(14) . . ?
N8 C7 C11 109.31(13) . . ?
C6 C7 C11 125.40(14) . . ?
N8 C9 C12 125.34(14) . . ?
N8 C9 C10 109.82(13) . . ?
C12 C9 C10 124.77(14) . . ?
C11 C10 C9 107.05(14) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
C10 C11 C7 107.31(14) . . ?
C10 C11 H11 126.3 . . ?
C7 C11 H11 126.3 . . ?
C9 C12 C5 125.56(14) . 2_655 ?
C9 C12 C19 117.99(13) . . ?
C5 C12 C19 116.34(13) 2_655 . ?
C14 C13 C18 118.50(14) . . ?
C14 C13 C6 120.14(14) . . ?
C18 C13 C6 121.34(14) . . ?
C15 C14 C13 120.73(15) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.05(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.69(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.42(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.60(15) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.01(16) . . ?
C24 C19 C12 121.09(16) . . ?
C20 C19 C12 119.87(15) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.49(18) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.5(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O25 C26 C27 112.14(14) . . ?
O25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
O25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C6 -179.26(14) . . . . ?
Zn1 N1 C2 C6 -1.8(2) . . . . ?
C5 N1 C2 C3 -0.93(17) . . . . ?
Zn1 N1 C2 C3 176.55(10) . . . . ?
N1 C2 C3 C4 0.54(19) . . . . ?
C6 C2 C3 C4 178.89(15) . . . . ?
C2 C3 C4 C5 0.07(19) . . . . ?
C2 N1 C5 C12 179.86(15) . . . 2_655 ?
Zn1 N1 C5 C12 2.3(2) . . . 2_655 ?
C2 N1 C5 C4 0.98(17) . . . . ?
Zn1 N1 C5 C4 -176.55(10) . . . . ?
C3 C4 C5 N1 -0.66(19) . . . . ?
C3 C4 C5 C12 -179.57(15) . . . 2_655 ?
N1 C2 C6 C7 7.9(2) . . . . ?
C3 C2 C6 C7 -170.14(15) . . . . ?
N1 C2 C6 C13 -173.93(14) . . . . ?
C3 C2 C6 C13 8.0(2) . . . . ?
C9 N8 C7 C6 175.04(14) . . . . ?
Zn1 N8 C7 C6 -12.8(2) . . . . ?
C9 N8 C7 C11 -2.14(17) . . . . ?
Zn1 N8 C7 C11 170.00(11) . . . . ?
C2 C6 C7 N8 -0.2(2) . . . . ?
C13 C6 C7 N8 -178.28(13) . . . . ?
C2 C6 C7 C11 176.58(15) . . . . ?
C13 C6 C7 C11 -1.5(2) . . . . ?
C7 N8 C9 C12 -175.29(15) . . . . ?
Zn1 N8 C9 C12 12.4(2) . . . . ?
C7 N8 C9 C10 1.88(17) . . . . ?
Zn1 N8 C9 C10 -170.38(11) . . . . ?
N8 C9 C10 C11 -0.9(2) . . . . ?
C12 C9 C10 C11 176.31(16) . . . . ?
C9 C10 C11 C7 -0.4(2) . . . . ?
N8 C7 C11 C10 1.64(19) . . . . ?
C6 C7 C11 C10 -175.54(15) . . . . ?
N8 C9 C12 C5 -1.8(3) . . . 2_655 ?
C10 C9 C12 C5 -178.52(16) . . . 2_655 ?
N8 C9 C12 C19 174.27(14) . . . . ?
C10 C9 C12 C19 -2.5(2) . . . . ?
C7 C6 C13 C14 -121.86(16) . . . . ?
C2 C6 C13 C14 59.9(2) . . . . ?
C7 C6 C13 C18 59.5(2) . . . . ?
C2 C6 C13 C18 -118.78(16) . . . . ?
C18 C13 C14 C15 0.9(2) . . . . ?
C6 C13 C14 C15 -177.75(15) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C13 -1.1(2) . . . . ?
C14 C13 C18 C17 0.2(2) . . . . ?
C6 C13 C18 C17 178.84(14) . . . . ?
C9 C12 C19 C24 99.3(2) . . . . ?
C5 C12 C19 C24 -84.3(2) 2_655 . . . ?
C9 C12 C19 C20 -82.6(2) . . . . ?
C5 C12 C19 C20 93.76(19) 2_655 . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C12 C19 C20 C21 -177.07(18) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
C12 C19 C24 C23 177.0(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C26 O25 C26 C27 81.95(14) 2_655 . . . ?
Zn1 O25 C26 C27 -98.05(14) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================

#===END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'Dichloromethane/diethyl ether'
