# Electronic Supplementary Material (ESI) for ChemComm.
# 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 1001629'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H116 B4 F16 Ir2 N22 O7 Zn3'
_chemical_formula_weight         2942.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   29.0096(5)
_cell_length_b                   19.0252(3)
_cell_length_c                   24.8069(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5990(10)
_cell_angle_gamma                90.00
_cell_volume                     12729.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5888
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.5606
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            102609
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22417
_reflns_number_gt                14620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22417
_refine_ls_number_parameters     1607
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.659704(11) 0.486185(15) 0.145462(12) 0.03278(10) Uani 1 1 d . . .
N11 N 0.7066(2) 0.4955(3) 0.0976(3) 0.0388(16) Uani 1 1 d . . .
N12 N 0.7681(2) 0.3154(3) 0.3259(2) 0.0291(13) Uani 1 1 d . A .
N13 N 0.7715(2) 0.2722(3) 0.4301(2) 0.0372(15) Uani 1 1 d . A .
N14 N 0.6065(2) 0.5604(3) 0.0942(2) 0.0388(15) Uani 1 1 d . . .
N15 N 0.7879(2) 0.6488(3) 0.3167(3) 0.0404(16) Uani 1 1 d . A .
N16 N 0.8666(2) 0.6345(3) 0.4166(2) 0.0396(15) Uani 1 1 d . A .
N17 N 0.6220(2) 0.3947(3) 0.1019(3) 0.0392(16) Uani 1 1 d . . .
N18 N 0.5920(3) 0.5153(3) 0.3227(3) 0.0474(17) Uani 1 1 d . A .
N19 N 0.6128(3) 0.5859(4) 0.4230(3) 0.0556(19) Uani 1 1 d . A .
C101 C 0.6978(3) 0.5363(5) 0.0498(3) 0.056(2) Uani 1 1 d . . .
H10A H 0.6679 0.5605 0.0348 0.067 Uiso 1 1 calc R . .
C102 C 0.7311(4) 0.5435(5) 0.0229(4) 0.063(3) Uani 1 1 d . . .
H10B H 0.7242 0.5731 -0.0090 0.076 Uiso 1 1 calc R . .
C103 C 0.7752(4) 0.5060(5) 0.0437(4) 0.059(3) Uani 1 1 d . . .
H10C H 0.7979 0.5095 0.0255 0.071 Uiso 1 1 calc R . .
C104 C 0.7851(3) 0.4629(4) 0.0924(3) 0.0428(19) Uani 1 1 d . . .
H10D H 0.8144 0.4373 0.1069 0.051 Uiso 1 1 calc R . .
C105 C 0.7504(3) 0.4593(4) 0.1185(3) 0.0344(17) Uani 1 1 d . . .
C106 C 0.7559(3) 0.4191(4) 0.1717(3) 0.0300(16) Uani 1 1 d . . .
C107 C 0.7974(3) 0.3778(4) 0.1992(3) 0.0322(16) Uani 1 1 d . . .
H10E H 0.8219 0.3737 0.1836 0.039 Uiso 1 1 calc R . .
C108 C 0.8024(3) 0.3424(4) 0.2504(3) 0.0328(17) Uani 1 1 d . . .
H10F H 0.8303 0.3152 0.2693 0.039 Uiso 1 1 calc R . .
C109 C 0.7651(3) 0.3481(4) 0.2727(3) 0.0293(16) Uani 1 1 d . . .
C110 C 0.7238(2) 0.3895(3) 0.2442(3) 0.0275(15) Uani 1 1 d . . .
H11A H 0.6994 0.3937 0.2601 0.033 Uiso 1 1 calc R . .
C111 C 0.7174(3) 0.4253(3) 0.1923(3) 0.0300(16) Uani 1 1 d . . .
C112 C 0.8002(3) 0.2709(4) 0.3510(3) 0.0373(18) Uani 1 1 d . . .
H11B H 0.8222 0.2553 0.3342 0.045 Uiso 1 1 calc R . .
C113 C 0.8031(3) 0.2430(4) 0.4080(3) 0.0382(18) Uani 1 1 d . . .
C114 C 0.8373(3) 0.1924(4) 0.4366(3) 0.045(2) Uani 1 1 d . . .
H11C H 0.8593 0.1742 0.4208 0.054 Uiso 1 1 calc R . .
C115 C 0.8378(3) 0.1696(5) 0.4900(4) 0.053(2) Uani 1 1 d . . .
H11D H 0.8597 0.1345 0.5101 0.064 Uiso 1 1 calc R . .
C116 C 0.8061(3) 0.1987(4) 0.5129(3) 0.049(2) Uani 1 1 d . . .
H11E H 0.8064 0.1842 0.5488 0.059 Uiso 1 1 calc R . .
C117 C 0.7738(3) 0.2497(4) 0.4822(3) 0.042(2) Uani 1 1 d . . .
H11F H 0.7526 0.2697 0.4982 0.051 Uiso 1 1 calc R . .
C121 C 0.5678(3) 0.5464(5) 0.0461(3) 0.045(2) Uani 1 1 d . . .
H12A H 0.5622 0.5001 0.0333 0.054 Uiso 1 1 calc R . .
C122 C 0.5360(3) 0.5978(5) 0.0147(4) 0.057(2) Uani 1 1 d . . .
H12B H 0.5104 0.5871 -0.0200 0.068 Uiso 1 1 calc R . .
C123 C 0.5429(3) 0.6659(5) 0.0360(4) 0.059(3) Uani 1 1 d . . .
H12C H 0.5205 0.7011 0.0171 0.071 Uiso 1 1 calc R . .
C124 C 0.5831(3) 0.6808(5) 0.0850(4) 0.050(2) Uani 1 1 d . . .
H12D H 0.5890 0.7267 0.0988 0.060 Uiso 1 1 calc R . .
C125 C 0.6147(3) 0.6271(4) 0.1137(3) 0.0418(19) Uani 1 1 d . . .
C126 C 0.6595(3) 0.6372(4) 0.1670(3) 0.0356(17) Uani 1 1 d . . .
C127 C 0.6733(3) 0.7015(4) 0.1936(3) 0.0422(19) Uani 1 1 d . . .
H12E H 0.6540 0.7409 0.1780 0.051 Uiso 1 1 calc R . .
C128 C 0.7156(3) 0.7084(4) 0.2432(3) 0.044(2) Uani 1 1 d . . .
H12F H 0.7248 0.7519 0.2612 0.053 Uiso 1 1 calc R . .
C129 C 0.7445(3) 0.6476(4) 0.2659(3) 0.0361(18) Uani 1 1 d . . .
C130 C 0.7303(3) 0.5837(4) 0.2394(3) 0.0307(16) Uani 1 1 d . . .
H13A H 0.7497 0.5445 0.2552 0.037 Uiso 1 1 calc R . .
C131 C 0.6877(3) 0.5751(4) 0.1896(3) 0.0319(16) Uani 1 1 d . . .
C132 C 0.8075(3) 0.7048(5) 0.3433(4) 0.051(2) Uani 1 1 d . . .
H13B H 0.7935 0.7483 0.3296 0.061 Uiso 1 1 calc R . .
C133 C 0.8526(3) 0.7001(5) 0.3961(3) 0.049(2) Uani 1 1 d . . .
C134 C 0.8783(4) 0.7610(5) 0.4234(4) 0.062(3) Uani 1 1 d . . .
H13C H 0.8675 0.8058 0.4096 0.074 Uiso 1 1 calc R . .
C135 C 0.9206(4) 0.7500(6) 0.4720(4) 0.072(3) Uani 1 1 d . . .
H13D H 0.9389 0.7888 0.4912 0.087 Uiso 1 1 calc R . .
C136 C 0.9364(4) 0.6843(6) 0.4928(4) 0.069(3) Uani 1 1 d . . .
H13E H 0.9653 0.6775 0.5250 0.083 Uiso 1 1 calc R . .
C137 C 0.9074(3) 0.6278(5) 0.4635(3) 0.052(2) Uani 1 1 d . . .
H13F H 0.9171 0.5828 0.4777 0.062 Uiso 1 1 calc R . .
C141 C 0.6264(3) 0.3645(4) 0.0556(3) 0.048(2) Uani 1 1 d . . .
H14A H 0.6464 0.3859 0.0384 0.057 Uiso 1 1 calc R . .
C142 C 0.6025(3) 0.3028(5) 0.0321(4) 0.059(3) Uani 1 1 d . . .
H14B H 0.6061 0.2833 -0.0005 0.070 Uiso 1 1 calc R . .
C143 C 0.5739(3) 0.2710(4) 0.0571(4) 0.049(2) Uani 1 1 d . . .
H14C H 0.5585 0.2286 0.0423 0.059 Uiso 1 1 calc R . .
C144 C 0.5674(3) 0.3007(4) 0.1041(4) 0.049(2) Uani 1 1 d . . .
H14D H 0.5476 0.2789 0.1213 0.059 Uiso 1 1 calc R . .
C145 C 0.5914(3) 0.3650(4) 0.1261(3) 0.041(2) Uani 1 1 d . . .
C146 C 0.5883(3) 0.4016(4) 0.1763(3) 0.0369(18) Uani 1 1 d . . .
C147 C 0.6185(3) 0.4633(4) 0.1924(3) 0.0351(17) Uani 1 1 d . . .
C148 C 0.6168(3) 0.4980(4) 0.2412(3) 0.0339(17) Uani 1 1 d . . .
H14E H 0.6359 0.5383 0.2538 0.041 Uiso 1 1 calc R . .
C149 C 0.5884(3) 0.4760(4) 0.2719(3) 0.0374(18) Uani 1 1 d . . .
C150 C 0.5588(3) 0.4148(4) 0.2533(4) 0.048(2) Uani 1 1 d . . .
H15A H 0.5394 0.3990 0.2734 0.057 Uiso 1 1 calc R . .
C151 C 0.5591(3) 0.3797(4) 0.2059(4) 0.047(2) Uani 1 1 d . . .
H15B H 0.5393 0.3401 0.1933 0.057 Uiso 1 1 calc R . .
C152 C 0.5626(4) 0.5066(5) 0.3503(5) 0.070(3) Uani 1 1 d . . .
H15C H 0.5361 0.4755 0.3366 0.084 Uiso 1 1 calc R . .
C153 C 0.5712(4) 0.5454(5) 0.4024(4) 0.067(3) Uani 1 1 d . . .
C154 C 0.5378(5) 0.5423(6) 0.4315(5) 0.094(4) Uani 1 1 d . . .
H15D H 0.5094 0.5146 0.4175 0.112 Uiso 1 1 calc R . .
C155 C 0.5482(5) 0.5808(6) 0.4807(5) 0.094(4) Uani 1 1 d . . .
H15E H 0.5263 0.5794 0.5001 0.113 Uiso 1 1 calc R . .
C156 C 0.5908(4) 0.6227(6) 0.5032(5) 0.080(3) Uani 1 1 d . . .
H15F H 0.5980 0.6489 0.5369 0.096 Uiso 1 1 calc R . .
C157 C 0.6221(4) 0.6225(5) 0.4712(4) 0.065(3) Uani 1 1 d . . .
H15G H 0.6509 0.6495 0.4847 0.078 Uiso 1 1 calc R . .
Ir2 Ir 0.810808(11) 0.509495(14) 0.592452(11) 0.03070(10) Uani 1 1 d . . .
N21 N 0.7695(2) 0.5479(3) 0.6412(2) 0.0368(15) Uani 1 1 d . . .
N22 N 0.6736(2) 0.3525(3) 0.4254(2) 0.0318(14) Uani 1 1 d . A .
N23 N 0.6604(2) 0.2854(3) 0.3252(2) 0.0342(14) Uani 1 1 d . A .
N24 N 0.8386(2) 0.4188(3) 0.6452(2) 0.0328(14) Uani 1 1 d . . .
N25 N 0.8667(2) 0.4669(3) 0.4082(2) 0.0358(15) Uani 1 1 d . A .
N26 N 0.8558(2) 0.5258(4) 0.3063(3) 0.0429(16) Uani 1 1 d . A .
N27 N 0.8755(2) 0.5716(3) 0.6334(2) 0.0341(14) Uani 1 1 d . . .
N28 N 0.7012(2) 0.6746(3) 0.4101(2) 0.0368(15) Uani 1 1 d . A .
N29 N 0.6221(2) 0.6708(4) 0.3092(3) 0.0435(16) Uani 1 1 d . A .
C201 C 0.7883(3) 0.5898(4) 0.6890(3) 0.050(2) Uani 1 1 d . . .
H20A H 0.8214 0.6037 0.7016 0.060 Uiso 1 1 calc R . .
C202 C 0.7589(4) 0.6119(5) 0.7191(4) 0.062(3) Uani 1 1 d . . .
H20B H 0.7725 0.6394 0.7522 0.074 Uiso 1 1 calc R . .
C203 C 0.7101(4) 0.5933(5) 0.7001(4) 0.060(3) Uani 1 1 d . . .
H20C H 0.6903 0.6082 0.7201 0.072 Uiso 1 1 calc R . .
C204 C 0.6901(3) 0.5517(5) 0.6506(4) 0.053(2) Uani 1 1 d . . .
H20D H 0.6566 0.5400 0.6365 0.064 Uiso 1 1 calc R . .
C205 C 0.7210(3) 0.5278(4) 0.6220(3) 0.0395(19) Uani 1 1 d . . .
C206 C 0.7069(3) 0.4807(4) 0.5724(3) 0.0375(18) Uani 1 1 d . . .
C207 C 0.6590(3) 0.4537(4) 0.5462(3) 0.047(2) Uani 1 1 d . . .
H20E H 0.6353 0.4650 0.5618 0.056 Uiso 1 1 calc R . .
C208 C 0.6458(3) 0.4115(4) 0.4985(3) 0.045(2) Uani 1 1 d . . .
H20F H 0.6136 0.3946 0.4814 0.054 Uiso 1 1 calc R . .
C209 C 0.6824(3) 0.3943(4) 0.4760(3) 0.0355(18) Uani 1 1 d . . .
C210 C 0.7311(3) 0.4204(3) 0.5028(3) 0.0290(16) Uani 1 1 d . . .
H21A H 0.7549 0.4082 0.4876 0.035 Uiso 1 1 calc R . .
C211 C 0.7445(3) 0.4639(4) 0.5513(3) 0.0316(16) Uani 1 1 d . . .
C212 C 0.6330(3) 0.3206(4) 0.4005(3) 0.0354(17) Uani 1 1 d . . .
H21B H 0.6084 0.3223 0.4162 0.042 Uiso 1 1 calc R . .
C213 C 0.6248(3) 0.2810(4) 0.3471(3) 0.0396(19) Uani 1 1 d . . .
C214 C 0.5829(3) 0.2393(4) 0.3222(3) 0.046(2) Uani 1 1 d . . .
H21C H 0.5590 0.2362 0.3388 0.056 Uiso 1 1 calc R . .
C215 C 0.5778(3) 0.2029(4) 0.2727(4) 0.049(2) Uani 1 1 d . . .
H21D H 0.5501 0.1747 0.2552 0.059 Uiso 1 1 calc R . .
C216 C 0.6136(3) 0.2081(4) 0.2491(3) 0.046(2) Uani 1 1 d . . .
H21E H 0.6105 0.1843 0.2152 0.056 Uiso 1 1 calc R . .
C217 C 0.6552(3) 0.2508(4) 0.2777(3) 0.0379(18) Uani 1 1 d . . .
H21F H 0.6798 0.2544 0.2623 0.046 Uiso 1 1 calc R . .
C221 C 0.8370(3) 0.4064(4) 0.6977(3) 0.0406(19) Uani 1 1 d . . .
H22A H 0.8220 0.4393 0.7137 0.049 Uiso 1 1 calc R . .
C222 C 0.8566(3) 0.3470(5) 0.7284(3) 0.050(2) Uani 1 1 d . . .
H22B H 0.8554 0.3400 0.7650 0.060 Uiso 1 1 calc R . .
C223 C 0.8788(3) 0.2964(5) 0.7041(4) 0.055(2) Uani 1 1 d . . .
H22C H 0.8917 0.2553 0.7242 0.066 Uiso 1 1 calc R . .
C224 C 0.8812(3) 0.3083(4) 0.6510(3) 0.0421(19) Uani 1 1 d . . .
H22D H 0.8960 0.2756 0.6346 0.051 Uiso 1 1 calc R . .
C225 C 0.8610(3) 0.3707(4) 0.6215(3) 0.0342(17) Uani 1 1 d . . .
C226 C 0.8637(3) 0.3926(4) 0.5657(3) 0.0330(17) Uani 1 1 d . . .
C227 C 0.8857(3) 0.3502(4) 0.5354(3) 0.0415(19) Uani 1 1 d . . .
H22E H 0.8989 0.3067 0.5505 0.050 Uiso 1 1 calc R . .
C228 C 0.8878(3) 0.3725(4) 0.4836(3) 0.0403(19) Uani 1 1 d . . .
H22F H 0.9024 0.3447 0.4635 0.048 Uiso 1 1 calc R . .
C229 C 0.8674(3) 0.4383(4) 0.4620(3) 0.0328(17) Uani 1 1 d . . .
C230 C 0.8461(3) 0.4808(3) 0.4916(3) 0.0293(16) Uani 1 1 d . . .
H23A H 0.8336 0.5245 0.4766 0.035 Uiso 1 1 calc R . .
C231 C 0.8431(3) 0.4582(4) 0.5447(3) 0.0345(17) Uani 1 1 d . . .
C232 C 0.8881(3) 0.4362(4) 0.3774(3) 0.0371(18) Uani 1 1 d . . .
H23B H 0.9049 0.3940 0.3895 0.045 Uiso 1 1 calc R . .
C233 C 0.8853(3) 0.4694(4) 0.3226(3) 0.0406(19) Uani 1 1 d . . .
C234 C 0.9119(3) 0.4435(5) 0.2905(3) 0.047(2) Uani 1 1 d . . .
H23C H 0.9314 0.4035 0.3021 0.056 Uiso 1 1 calc R . .
C235 C 0.9085(3) 0.4794(5) 0.2407(4) 0.055(2) Uani 1 1 d . . .
H23D H 0.9268 0.4649 0.2188 0.066 Uiso 1 1 calc R . .
C236 C 0.8778(3) 0.5367(5) 0.2241(4) 0.056(2) Uani 1 1 d . . .
H23E H 0.8741 0.5603 0.1899 0.068 Uiso 1 1 calc R . .
C237 C 0.8524(3) 0.5589(5) 0.2581(3) 0.051(2) Uani 1 1 d . . .
H23F H 0.8323 0.5985 0.2469 0.061 Uiso 1 1 calc R . .
C241 C 0.9143(3) 0.5529(4) 0.6793(3) 0.0422(19) Uani 1 1 d . . .
H24A H 0.9142 0.5094 0.6963 0.051 Uiso 1 1 calc R . .
C242 C 0.9553(3) 0.5965(5) 0.7029(3) 0.050(2) Uani 1 1 d . . .
H24B H 0.9824 0.5819 0.7349 0.060 Uiso 1 1 calc R . .
C243 C 0.9554(3) 0.6599(4) 0.6791(3) 0.049(2) Uani 1 1 d . . .
H24C H 0.9825 0.6898 0.6944 0.059 Uiso 1 1 calc R . .
C244 C 0.9152(3) 0.6798(5) 0.6319(3) 0.050(2) Uani 1 1 d . . .
H24D H 0.9151 0.7232 0.6146 0.060 Uiso 1 1 calc R . .
C245 C 0.8747(3) 0.6357(4) 0.6097(3) 0.0350(17) Uani 1 1 d . . .
C246 C 0.8296(3) 0.6495(4) 0.5589(3) 0.0359(18) Uani 1 1 d . . .
C247 C 0.7939(3) 0.5955(3) 0.5425(3) 0.0293(16) Uani 1 1 d . . .
C248 C 0.7516(3) 0.6083(4) 0.4926(3) 0.0303(16) Uani 1 1 d . . .
H24E H 0.7271 0.5740 0.4804 0.036 Uiso 1 1 calc R . .
C249 C 0.7450(3) 0.6697(4) 0.4607(3) 0.0367(18) Uani 1 1 d . . .
C250 C 0.7804(3) 0.7240(4) 0.4797(3) 0.045(2) Uani 1 1 d . . .
H25A H 0.7756 0.7664 0.4597 0.053 Uiso 1 1 calc R . .
C251 C 0.8218(3) 0.7133(4) 0.5278(3) 0.046(2) Uani 1 1 d . . .
H25B H 0.8454 0.7487 0.5404 0.056 Uiso 1 1 calc R . .
C252 C 0.6894(3) 0.7312(4) 0.3805(3) 0.0422(19) Uani 1 1 d . . .
H25C H 0.7084 0.7715 0.3930 0.051 Uiso 1 1 calc R . .
C253 C 0.6448(3) 0.7322(4) 0.3258(3) 0.046(2) Uani 1 1 d . . .
C254 C 0.6295(3) 0.7932(5) 0.2946(3) 0.052(2) Uani 1 1 d . . .
H25D H 0.6470 0.8348 0.3074 0.062 Uiso 1 1 calc R . .
C255 C 0.5884(3) 0.7922(5) 0.2449(4) 0.058(2) Uani 1 1 d . . .
H25E H 0.5769 0.8330 0.2234 0.069 Uiso 1 1 calc R . .
C256 C 0.5643(3) 0.7286(5) 0.2272(4) 0.056(2) Uani 1 1 d . . .
H25F H 0.5363 0.7258 0.1934 0.067 Uiso 1 1 calc R . .
C257 C 0.5824(3) 0.6691(5) 0.2607(3) 0.050(2) Uani 1 1 d . . .
H25G H 0.5661 0.6265 0.2486 0.060 Uiso 1 1 calc R . .
Zn1 Zn 0.72202(3) 0.34345(4) 0.37586(3) 0.0325(2) Uani 1 1 d . . .
Zn2 Zn 0.82340(3) 0.55547(5) 0.36478(3) 0.0390(2) Uani 1 1 d . . .
Zn3 Zn 0.65208(3) 0.58866(5) 0.36819(4) 0.0427(2) Uani 1 1 d . . .
C300 C 0.7326(3) 0.4952(5) 0.3710(4) 0.054(3) Uani 1 1 d . . .
O1 O 0.7533(3) 0.4347(4) 0.3777(3) 0.035(2) Uani 0.636(10) 1 d P A 1
O2 O 0.7591(3) 0.5504(4) 0.3731(3) 0.039(3) Uani 0.636(10) 1 d P A 1
O3 O 0.6900(3) 0.5000(5) 0.3757(4) 0.043(3) Uani 0.636(10) 1 d P A 1
O1' O 0.7037(6) 0.4415(8) 0.3643(5) 0.041(5) Uani 0.364(10) 1 d P A 2
O2' O 0.7732(6) 0.4837(8) 0.3596(7) 0.047(5) Uani 0.364(10) 1 d P A 2
O3' O 0.7153(7) 0.5592(7) 0.3601(6) 0.044(5) Uani 0.364(10) 1 d P A 2
B1 B 0.4998(4) 0.3360(6) 0.4049(4) 0.050(3) Uani 1 1 d . . .
F14 F 0.44955(17) 0.3381(3) 0.3950(2) 0.0587(13) Uani 1 1 d . . .
F13 F 0.5159(2) 0.2670(3) 0.4078(2) 0.0694(15) Uani 1 1 d . . .
F12 F 0.5071(2) 0.3687(3) 0.3570(2) 0.0778(17) Uani 1 1 d . . .
F11 F 0.5266(2) 0.3708(3) 0.4547(2) 0.0831(18) Uani 1 1 d . . .
B2 B -0.0532(4) 0.2366(6) 0.3818(4) 0.049(3) Uani 1 1 d . . .
F22 F -0.0502(2) 0.2689(4) 0.4306(3) 0.126(3) Uani 1 1 d . . .
F21 F -0.0773(3) 0.2772(4) 0.3351(3) 0.147(4) Uani 1 1 d . . .
F24 F -0.0072(2) 0.2203(3) 0.3848(3) 0.0872(19) Uani 1 1 d . . .
F23 F -0.0822(3) 0.1780(4) 0.3716(3) 0.112(3) Uani 1 1 d . . .
B3 B 0.0649(5) 0.6375(7) 0.8582(6) 0.075(4) Uani 1 1 d . . .
F31 F 0.1131(2) 0.6216(5) 0.8759(3) 0.145(4) Uani 1 1 d . . .
F34 F 0.0569(2) 0.6858(3) 0.8952(3) 0.0896(19) Uani 1 1 d . . .
F33 F 0.0344(2) 0.5807(3) 0.8490(3) 0.0924(19) Uani 1 1 d . . .
F32 F 0.0518(3) 0.6674(4) 0.8019(3) 0.118(3) Uani 1 1 d . . .
B4 B 0.2523(6) 0.0920(9) 0.6231(7) 0.094(4) Uiso 1 1 d U . .
F43 F 0.2897(3) 0.1038(4) 0.6059(3) 0.122(3) Uiso 1 1 d U B .
F41 F 0.2275(6) 0.1438(8) 0.6412(6) 0.096(5) Uiso 0.50 1 d PU B 1
F42 F 0.2232(6) 0.0385(9) 0.5972(7) 0.115(5) Uiso 0.50 1 d PU B 1
F44 F 0.2901(6) 0.0542(8) 0.6779(6) 0.115(5) Uiso 0.50 1 d PU B 1
F41' F 0.2506(5) 0.1480(6) 0.6573(5) 0.064(3) Uiso 0.50 1 d PU B 2
F42' F 0.2086(5) 0.1042(8) 0.5646(6) 0.105(4) Uiso 0.50 1 d PU B 2
F44' F 0.2358(6) 0.0315(9) 0.6415(7) 0.111(5) Uiso 0.50 1 d PU B 2
O400 O 0.2744(2) 0.8028(3) 0.7912(3) 0.0610(17) Uani 1 1 d . . .
C402 C 0.2959(3) 0.7724(4) 0.8482(3) 0.054(2) Uani 1 1 d . . .
H40A H 0.3281 0.7937 0.8679 0.065 Uiso 1 1 calc R . .
H40B H 0.3012 0.7227 0.8441 0.065 Uiso 1 1 calc R . .
C401 C 0.2788(4) 0.8749(5) 0.7906(5) 0.072(3) Uani 1 1 d . . .
H40C H 0.3135 0.8881 0.8062 0.086 Uiso 1 1 calc R . .
H40D H 0.2625 0.8962 0.8143 0.086 Uiso 1 1 calc R . .
C403 C 0.2669(3) 0.7802(5) 0.8849(4) 0.062(3) Uani 1 1 d . . .
H40E H 0.2839 0.7579 0.9216 0.093 Uiso 1 1 calc R . .
H40F H 0.2350 0.7587 0.8664 0.093 Uiso 1 1 calc R . .
H40G H 0.2626 0.8293 0.8910 0.093 Uiso 1 1 calc R . .
C400 C 0.2554(4) 0.9001(5) 0.7294(5) 0.088(4) Uani 1 1 d . . .
H40H H 0.2584 0.9503 0.7285 0.132 Uiso 1 1 calc R . .
H40I H 0.2209 0.8873 0.7143 0.132 Uiso 1 1 calc R . .
H40J H 0.2718 0.8789 0.7062 0.132 Uiso 1 1 calc R . .
O410 O 0.0071(3) 0.5728(5) 0.3230(5) 0.126(3) Uani 1 1 d . . .
C413 C 0.0121(5) 0.5163(7) 0.4184(7) 0.129(6) Uani 1 1 d . . .
H41A H 0.0048 0.5234 0.4528 0.194 Uiso 1 1 calc R . .
H41B H 0.0472 0.5103 0.4290 0.194 Uiso 1 1 calc R . .
H41C H -0.0048 0.4751 0.3985 0.194 Uiso 1 1 calc R . .
C412 C -0.0057(5) 0.5821(8) 0.3775(6) 0.118(5) Uani 1 1 d U . .
H41D H -0.0412 0.5878 0.3663 0.142 Uiso 1 1 calc R . .
H41E H 0.0103 0.6241 0.3981 0.142 Uiso 1 1 calc R . .
C411 C -0.0062(5) 0.6301(7) 0.2770(8) 0.166(10) Uani 1 1 d . . .
H41F H -0.0411 0.6417 0.2659 0.199 Uiso 1 1 calc R . .
H41G H 0.0128 0.6720 0.2935 0.199 Uiso 1 1 calc R . .
C410 C 0.0036(6) 0.6089(10) 0.2234(7) 0.171(10) Uani 1 1 d . . .
H41H H -0.0052 0.6470 0.1960 0.256 Uiso 1 1 calc R . .
H41I H -0.0158 0.5683 0.2062 0.256 Uiso 1 1 calc R . .
H41J H 0.0382 0.5982 0.2339 0.256 Uiso 1 1 calc R . .
O430 O 0.0733(7) 0.0776(10) 0.5703(8) 0.115(6) Uiso 0.50 1 d P . .
C430 C -0.0167(8) 0.1106(12) 0.5169(9) 0.084(7) Uiso 0.50 1 d P . .
H43A H -0.0496 0.0936 0.5092 0.125 Uiso 0.50 1 calc PR . .
H43B H -0.0131 0.1223 0.4810 0.125 Uiso 0.50 1 calc PR . .
H43C H -0.0108 0.1516 0.5410 0.125 Uiso 0.50 1 calc PR . .
C433 C 0.1173(9) 0.0311(13) 0.6570(10) 0.089(7) Uiso 0.50 1 d P . .
H43D H 0.1419 -0.0009 0.6809 0.134 Uiso 0.50 1 calc PR . .
H43E H 0.0860 0.0212 0.6605 0.134 Uiso 0.50 1 calc PR . .
H43F H 0.1271 0.0784 0.6694 0.134 Uiso 0.50 1 calc PR . .
C432 C 0.1131(13) 0.0242(17) 0.6053(14) 0.138(12) Uiso 0.50 1 d P . .
H43G H 0.1029 -0.0233 0.5919 0.165 Uiso 0.50 1 calc PR . .
H43H H 0.1444 0.0339 0.6010 0.165 Uiso 0.50 1 calc PR . .
C431 C 0.0218(19) 0.052(3) 0.549(2) 0.26(2) Uiso 0.50 1 d P . .
H43I H 0.0141 0.0344 0.5811 0.306 Uiso 0.50 1 calc PR . .
H43J H 0.0187 0.0134 0.5222 0.306 Uiso 0.50 1 calc PR . .
N500 N 0.3295(6) 0.6624(8) 0.0480(7) 0.151(6) Uani 1 1 d . . .
C501 C 0.3189(5) 0.6205(7) 0.0768(6) 0.087(4) Uani 1 1 d . . .
C500 C 0.3115(10) 0.5752(11) 0.1094(7) 0.254(16) Uani 1 1 d . . .
H50C H 0.2778 0.5590 0.0929 0.380 Uiso 1 1 calc R . .
H50A H 0.3173 0.5955 0.1468 0.380 Uiso 1 1 calc R . .
H50B H 0.3336 0.5363 0.1136 0.380 Uiso 1 1 calc R . .
N510 N 0.333(3) 0.264(3) -0.022(3) 0.47(6) Uani 0.50 1 d P C 1
N51' N 0.3137(8) 0.2620(19) -0.0500(11) 0.121(14) Uani 0.50 1 d P C 2
C511 C 0.2311(5) 0.2985(8) -0.1276(5) 0.111(5) Uani 1 1 d . C .
H51C H 0.2128 0.2604 -0.1512 0.167 Uiso 1 1 calc R . .
H51D H 0.2383 0.3329 -0.1517 0.167 Uiso 1 1 calc R . .
H51E H 0.2117 0.3198 -0.1078 0.167 Uiso 1 1 calc R . .
C510 C 0.2795(6) 0.2707(7) -0.0831(7) 0.104(5) Uani 1 1 d . . .
N520 N -0.1220(5) -0.1288(7) 0.5993(6) 0.052(4) Uiso 0.50 1 d P . .
C520 C -0.0995(6) -0.1047(9) 0.5843(7) 0.043(4) Uiso 0.50 1 d P . .
C521 C -0.0673(9) -0.0697(13) 0.5666(10) 0.101(8) Uiso 0.50 1 d P . .
H52C H -0.0349 -0.0902 0.5841 0.151 Uiso 0.50 1 calc PR . .
H52A H -0.0661 -0.0213 0.5779 0.151 Uiso 0.50 1 calc PR . .
H52B H -0.0779 -0.0728 0.5251 0.151 Uiso 0.50 1 calc PR . .
N530 N 0.1387(6) 0.2433(8) 0.7440(6) 0.103(4) Uiso 0.75 1 d P . .
C530 C 0.1052(6) 0.2247(8) 0.7145(7) 0.084(4) Uiso 0.75 1 d P . .
C531 C 0.0615(8) 0.2013(12) 0.6790(9) 0.155(9) Uiso 0.75 1 d P . .
H53B H 0.0644 0.1529 0.6698 0.233 Uiso 0.75 1 calc PR . .
H53C H 0.0507 0.2287 0.6441 0.233 Uiso 0.75 1 calc PR . .
H53A H 0.0378 0.2055 0.6975 0.233 Uiso 0.75 1 calc PR . .
C541 C 0.4295(6) 0.2881(8) 0.1042(6) 0.082(4) Uiso 0.75 1 d P . .
C540 C 0.3931(7) 0.3346(10) 0.0710(8) 0.113(6) Uiso 0.75 1 d P . .
H54C H 0.3936 0.3368 0.0326 0.169 Uiso 0.75 1 calc PR . .
H54A H 0.3995 0.3804 0.0884 0.169 Uiso 0.75 1 calc PR . .
H54B H 0.3612 0.3185 0.0692 0.169 Uiso 0.75 1 calc PR . .
N540 N 0.4601(6) 0.2432(9) 0.1324(7) 0.132(6) Uiso 0.75 1 d P . .
C421 C 0.4724(7) 0.5704(10) 0.1219(8) 0.059(5) Uiso 0.50 1 d P D 1
H42A H 0.4770 0.5617 0.0861 0.088 Uiso 0.50 1 calc PR D 1
H42B H 0.5041 0.5733 0.1529 0.088 Uiso 0.50 1 calc PR D 1
H42C H 0.4549 0.6139 0.1191 0.088 Uiso 0.50 1 calc PR D 1
O420 O 0.4393(7) 0.5328(10) 0.1858(8) 0.119(6) Uiso 0.50 1 d P D 1
C424 C 0.4128(9) 0.5064(12) 0.2731(10) 0.078(7) Uiso 0.50 1 d P D 1
H42D H 0.4008 0.4697 0.2910 0.117 Uiso 0.50 1 calc PR D 1
H42E H 0.3898 0.5450 0.2635 0.117 Uiso 0.50 1 calc PR D 1
H42F H 0.4445 0.5222 0.2994 0.117 Uiso 0.50 1 calc PR D 1
C422 C 0.4518(10) 0.5294(14) 0.1301(11) 0.091(7) Uiso 0.50 1 d P D 1
H42G H 0.4698 0.4860 0.1314 0.109 Uiso 0.50 1 calc PR D 1
H42H H 0.4208 0.5260 0.0971 0.109 Uiso 0.50 1 calc PR D 1
C423 C 0.4167(13) 0.4850(16) 0.2309(15) 0.139(12) Uiso 0.50 1 d P D 1
H42I H 0.3840 0.4687 0.2064 0.166 Uiso 0.50 1 calc PR D 1
H42J H 0.4374 0.4434 0.2424 0.166 Uiso 0.50 1 calc PR D 1
O1W O 0.4020(12) 0.5752(17) 0.1084(13) 0.120(10) Uiso 0.30 1 d P E 2
O2W O 0.4311(19) 0.473(3) 0.100(2) 0.162(18) Uiso 0.25 1 d P F 2
O3W O 0.3723(17) 0.523(2) 0.2560(19) 0.120(14) Uiso 0.23 1 d P G 2
O4W O 0.4126(19) 0.544(3) 0.326(2) 0.161(19) Uiso 0.23 1 d P D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C147 1.999(8) . ?
Ir1 C131 2.016(7) . ?
Ir1 C111 2.016(7) . ?
Ir1 N11 2.117(7) . ?
Ir1 N17 2.128(6) . ?
Ir1 N14 2.133(6) . ?
N11 C101 1.361(10) . ?
N11 C105 1.368(9) . ?
N12 C112 1.242(9) . ?
N12 C109 1.434(8) . ?
N12 Zn1 2.197(6) . ?
N13 C117 1.339(9) . ?
N13 C113 1.350(9) . ?
N13 Zn1 2.069(6) . ?
N14 C121 1.329(9) . ?
N14 C125 1.348(10) . ?
N15 C132 1.271(10) . ?
N15 C129 1.417(9) . ?
N15 Zn2 2.176(6) . ?
N16 C137 1.323(9) . ?
N16 C133 1.352(10) . ?
N16 Zn2 2.075(6) . ?
N17 C141 1.332(9) . ?
N17 C145 1.364(10) . ?
N18 C152 1.288(11) . ?
N18 C149 1.435(10) . ?
N18 Zn3 2.194(7) . ?
N19 C157 1.322(10) . ?
N19 C153 1.362(11) . ?
N19 Zn3 2.072(7) . ?
C101 C102 1.367(12) . ?
C102 C103 1.388(12) . ?
C103 C104 1.398(11) . ?
C104 C105 1.386(10) . ?
C105 C106 1.483(9) . ?
C106 C107 1.389(9) . ?
C106 C111 1.394(10) . ?
C107 C108 1.397(9) . ?
C108 C109 1.388(9) . ?
C109 C110 1.390(9) . ?
C110 C111 1.407(9) . ?
C112 C113 1.484(10) . ?
C113 C114 1.377(10) . ?
C114 C115 1.389(11) . ?
C115 C116 1.362(11) . ?
C116 C117 1.369(11) . ?
C121 C122 1.373(11) . ?
C122 C123 1.386(12) . ?
C123 C124 1.369(11) . ?
C124 C125 1.383(10) . ?
C125 C126 1.485(10) . ?
C126 C127 1.378(10) . ?
C126 C131 1.430(10) . ?
C127 C128 1.389(10) . ?
C128 C129 1.418(10) . ?
C129 C130 1.371(10) . ?
C130 C131 1.399(9) . ?
C132 C133 1.476(11) . ?
C133 C134 1.407(11) . ?
C134 C135 1.383(13) . ?
C135 C136 1.366(14) . ?
C136 C137 1.392(12) . ?
C141 C142 1.380(12) . ?
C142 C143 1.348(12) . ?
C143 C144 1.371(11) . ?
C144 C145 1.412(11) . ?
C145 C146 1.458(10) . ?
C146 C151 1.375(11) . ?
C146 C147 1.432(10) . ?
C147 C148 1.396(10) . ?
C148 C149 1.377(10) . ?
C149 C150 1.419(10) . ?
C150 C151 1.354(11) . ?
C152 C153 1.429(12) . ?
C153 C154 1.408(13) . ?
C154 C155 1.358(14) . ?
C155 C156 1.403(15) . ?
C156 C157 1.409(13) . ?
Ir2 C247 2.002(7) . ?
Ir2 C211 2.012(7) . ?
Ir2 C231 2.012(8) . ?
Ir2 N21 2.121(6) . ?
Ir2 N27 2.132(6) . ?
Ir2 N24 2.135(6) . ?
N21 C205 1.362(9) . ?
N21 C201 1.364(9) . ?
N22 C212 1.265(9) . ?
N22 C209 1.428(9) . ?
N22 Zn1 2.186(6) . ?
N23 C217 1.309(9) . ?
N23 C213 1.337(9) . ?
N23 Zn1 2.082(6) . ?
N24 C221 1.343(9) . ?
N24 C225 1.375(9) . ?
N25 C232 1.287(9) . ?
N25 C229 1.436(9) . ?
N25 Zn2 2.140(6) . ?
N26 C237 1.323(10) . ?
N26 C233 1.337(10) . ?
N26 Zn2 2.077(7) . ?
N27 C241 1.322(9) . ?
N27 C245 1.351(9) . ?
N28 C252 1.276(9) . ?
N28 C249 1.422(9) . ?
N28 Zn3 2.168(6) . ?
N29 C257 1.324(9) . ?
N29 C253 1.329(10) . ?
N29 Zn3 2.099(6) . ?
C201 C202 1.389(12) . ?
C202 C203 1.365(12) . ?
C203 C204 1.396(11) . ?
C204 C205 1.408(11) . ?
C205 C206 1.454(10) . ?
C206 C207 1.398(10) . ?
C206 C211 1.411(10) . ?
C207 C208 1.362(10) . ?
C208 C209 1.407(10) . ?
C209 C210 1.413(9) . ?
C210 C211 1.392(9) . ?
C212 C213 1.465(10) . ?
C213 C214 1.390(10) . ?
C214 C215 1.370(11) . ?
C215 C216 1.370(11) . ?
C216 C217 1.410(10) . ?
C221 C222 1.364(10) . ?
C222 C223 1.410(12) . ?
C223 C224 1.365(11) . ?
C224 C225 1.404(10) . ?
C225 C226 1.476(10) . ?
C226 C231 1.398(10) . ?
C226 C227 1.406(10) . ?
C227 C228 1.375(10) . ?
C228 C229 1.403(10) . ?
C229 C230 1.383(10) . ?
C230 C231 1.417(10) . ?
C232 C233 1.473(10) . ?
C233 C234 1.389(11) . ?
C234 C235 1.383(11) . ?
C235 C236 1.372(13) . ?
C236 C237 1.374(11) . ?
C241 C242 1.390(11) . ?
C242 C243 1.345(11) . ?
C243 C244 1.367(10) . ?
C244 C245 1.380(10) . ?
C245 C246 1.468(10) . ?
C246 C247 1.408(10) . ?
C246 C251 1.412(10) . ?
C247 C248 1.406(9) . ?
C248 C249 1.383(9) . ?
C249 C250 1.411(11) . ?
C250 C251 1.359(10) . ?
C252 C253 1.491(11) . ?
C253 C254 1.375(11) . ?
C254 C255 1.365(11) . ?
C255 C256 1.385(12) . ?
C256 C257 1.388(11) . ?
Zn1 O1' 1.931(16) . ?
Zn1 O1 1.952(8) . ?
Zn2 O2 1.951(9) . ?
Zn2 O2' 1.966(17) . ?
Zn3 O3 1.985(9) . ?
Zn3 O3' 1.996(17) . ?
C300 O1 1.280(11) . ?
C300 O3 1.285(12) . ?
C300 O2 1.292(12) . ?
C300 O1' 1.293(16) . ?
C300 O3' 1.307(16) . ?
C300 O2' 1.328(17) . ?
B1 F11 1.365(10) . ?
B1 F13 1.385(12) . ?
B1 F14 1.386(11) . ?
B1 F12 1.425(11) . ?
B2 F22 1.330(11) . ?
B2 F24 1.347(11) . ?
B2 F21 1.352(12) . ?
B2 F23 1.362(12) . ?
B3 F31 1.337(13) . ?
B3 F33 1.361(13) . ?
B3 F34 1.377(13) . ?
B3 F32 1.423(15) . ?
B4 F43 1.324(16) . ?
B4 F42 1.33(2) . ?
B4 F41' 1.373(19) . ?
B4 F44' 1.39(2) . ?
B4 F41 1.39(2) . ?
B4 F42' 1.553(19) . ?
B4 F44 1.57(2) . ?
O400 C401 1.378(10) . ?
O400 C402 1.441(9) . ?
C402 C403 1.458(11) . ?
C401 C400 1.494(13) . ?
O410 C411 1.522(15) . ?
O410 C412 1.539(15) . ?
C413 C412 1.575(18) . ?
C411 C410 1.52(2) . ?
O430 C431 1.47(5) . ?
O430 C432 1.54(3) . ?
C430 C431 1.57(5) . ?
C433 C432 1.25(3) . ?
N500 C501 1.185(17) . ?
C501 C500 1.254(19) . ?
N510 C510 1.74(8) . ?
N51' C510 1.04(2) . ?
C511 C510 1.525(18) . ?
N520 C520 0.976(18) . ?
C520 C521 1.35(3) . ?
N530 C530 1.039(18) . ?
C530 C531 1.33(2) . ?
C541 N540 1.25(2) . ?
C541 C540 1.39(2) . ?
C421 C422 1.05(3) . ?
O420 C422 1.55(3) . ?
O420 C423 1.75(4) . ?
C424 C423 1.17(3) . ?
C424 O4W 1.50(5) . ?

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
C147 Ir1 C131 94.2(3) . . ?
C147 Ir1 C111 94.9(3) . . ?
C131 Ir1 C111 95.0(3) . . ?
C147 Ir1 N11 171.9(3) . . ?
C131 Ir1 N11 91.2(3) . . ?
C111 Ir1 N11 78.7(3) . . ?
C147 Ir1 N17 79.2(3) . . ?
C131 Ir1 N17 172.5(3) . . ?
C111 Ir1 N17 89.1(2) . . ?
N11 Ir1 N17 95.7(2) . . ?
C147 Ir1 N14 92.0(3) . . ?
C131 Ir1 N14 80.0(3) . . ?
C111 Ir1 N14 171.7(3) . . ?
N11 Ir1 N14 94.8(2) . . ?
N17 Ir1 N14 96.6(2) . . ?
C101 N11 C105 117.9(7) . . ?
C101 N11 Ir1 125.7(6) . . ?
C105 N11 Ir1 116.3(5) . . ?
C112 N12 C109 122.4(6) . . ?
C112 N12 Zn1 112.5(5) . . ?
C109 N12 Zn1 124.8(4) . . ?
C117 N13 C113 117.3(7) . . ?
C117 N13 Zn1 127.9(6) . . ?
C113 N13 Zn1 114.7(5) . . ?
C121 N14 C125 119.4(7) . . ?
C121 N14 Ir1 126.0(5) . . ?
C125 N14 Ir1 114.6(5) . . ?
C132 N15 C129 123.9(7) . . ?
C132 N15 Zn2 111.6(6) . . ?
C129 N15 Zn2 124.1(5) . . ?
C137 N16 C133 117.8(7) . . ?
C137 N16 Zn2 128.0(6) . . ?
C133 N16 Zn2 114.0(5) . . ?
C141 N17 C145 119.1(7) . . ?
C141 N17 Ir1 126.5(6) . . ?
C145 N17 Ir1 114.3(5) . . ?
C152 N18 C149 123.5(8) . . ?
C152 N18 Zn3 111.4(6) . . ?
C149 N18 Zn3 124.8(5) . . ?
C157 N19 C153 119.7(8) . . ?
C157 N19 Zn3 126.9(7) . . ?
C153 N19 Zn3 113.2(6) . . ?
N11 C101 C102 122.9(8) . . ?
C101 C102 C103 119.0(8) . . ?
C102 C103 C104 119.5(8) . . ?
C105 C104 C103 118.6(8) . . ?
N11 C105 C104 122.1(7) . . ?
N11 C105 C106 112.2(6) . . ?
C104 C105 C106 125.7(7) . . ?
C107 C106 C111 122.4(6) . . ?
C107 C106 C105 121.3(7) . . ?
C111 C106 C105 116.4(6) . . ?
C106 C107 C108 120.0(7) . . ?
C109 C108 C107 119.3(6) . . ?
C108 C109 C110 119.7(6) . . ?
C108 C109 N12 122.7(6) . . ?
C110 C109 N12 117.5(6) . . ?
C109 C110 C111 122.5(7) . . ?
C106 C111 C110 116.2(6) . . ?
C106 C111 Ir1 116.4(5) . . ?
C110 C111 Ir1 127.4(5) . . ?
N12 C112 C113 119.3(7) . . ?
N13 C113 C114 123.1(7) . . ?
N13 C113 C112 115.5(6) . . ?
C114 C113 C112 121.3(7) . . ?
C113 C114 C115 117.6(8) . . ?
C116 C115 C114 119.9(8) . . ?
C115 C116 C117 119.0(8) . . ?
N13 C117 C116 123.1(8) . . ?
N14 C121 C122 122.3(8) . . ?
C121 C122 C123 118.6(8) . . ?
C124 C123 C122 119.1(8) . . ?
C123 C124 C125 119.5(8) . . ?
N14 C125 C124 120.9(7) . . ?
N14 C125 C126 115.0(6) . . ?
C124 C125 C126 124.1(8) . . ?
C127 C126 C131 121.5(7) . . ?
C127 C126 C125 123.1(7) . . ?
C131 C126 C125 115.4(6) . . ?
C126 C127 C128 121.0(7) . . ?
C127 C128 C129 118.3(7) . . ?
C130 C129 N15 116.9(7) . . ?
C130 C129 C128 120.4(7) . . ?
N15 C129 C128 122.7(7) . . ?
C129 C130 C131 122.6(7) . . ?
C130 C131 C126 116.2(6) . . ?
C130 C131 Ir1 128.7(5) . . ?
C126 C131 Ir1 115.0(5) . . ?
N15 C132 C133 119.5(8) . . ?
N16 C133 C134 123.1(8) . . ?
N16 C133 C132 115.8(7) . . ?
C134 C133 C132 121.2(8) . . ?
C135 C134 C133 116.0(9) . . ?
C136 C135 C134 122.2(9) . . ?
C135 C136 C137 117.1(9) . . ?
N16 C137 C136 123.8(9) . . ?
N17 C141 C142 122.5(9) . . ?
C143 C142 C141 119.2(8) . . ?
C142 C143 C144 120.5(8) . . ?
C143 C144 C145 118.9(9) . . ?
N17 C145 C144 119.8(8) . . ?
N17 C145 C146 115.6(7) . . ?
C144 C145 C146 124.5(8) . . ?
C151 C146 C147 122.3(7) . . ?
C151 C146 C145 123.7(7) . . ?
C147 C146 C145 114.0(7) . . ?
C148 C147 C146 114.6(7) . . ?
C148 C147 Ir1 128.5(6) . . ?
C146 C147 Ir1 116.8(5) . . ?
C149 C148 C147 123.8(7) . . ?
C148 C149 C150 118.8(7) . . ?
C148 C149 N18 117.5(7) . . ?
C150 C149 N18 123.7(7) . . ?
C151 C150 C149 119.5(8) . . ?
C150 C151 C146 121.1(8) . . ?
N18 C152 C153 119.0(9) . . ?
N19 C153 C154 121.0(9) . . ?
N19 C153 C152 117.9(8) . . ?
C154 C153 C152 121.1(10) . . ?
C155 C154 C153 118.0(11) . . ?
C154 C155 C156 122.5(10) . . ?
C155 C156 C157 115.5(10) . . ?
N19 C157 C156 123.4(10) . . ?
C247 Ir2 C211 93.8(3) . . ?
C247 Ir2 C231 95.4(3) . . ?
C211 Ir2 C231 93.3(3) . . ?
C247 Ir2 N21 90.6(2) . . ?
C211 Ir2 N21 78.6(3) . . ?
C231 Ir2 N21 170.3(3) . . ?
C247 Ir2 N27 79.3(3) . . ?
C211 Ir2 N27 171.9(3) . . ?
C231 Ir2 N27 91.7(3) . . ?
N21 Ir2 N27 96.9(2) . . ?
C247 Ir2 N24 172.3(3) . . ?
C211 Ir2 N24 92.1(2) . . ?
C231 Ir2 N24 79.4(3) . . ?
N21 Ir2 N24 95.4(2) . . ?
N27 Ir2 N24 95.1(2) . . ?
C205 N21 C201 119.9(7) . . ?
C205 N21 Ir2 115.5(5) . . ?
C201 N21 Ir2 124.5(6) . . ?
C212 N22 C209 121.8(6) . . ?
C212 N22 Zn1 111.3(5) . . ?
C209 N22 Zn1 126.5(5) . . ?
C217 N23 C213 118.9(6) . . ?
C217 N23 Zn1 126.8(5) . . ?
C213 N23 Zn1 114.1(5) . . ?
C221 N24 C225 119.2(6) . . ?
C221 N24 Ir2 126.7(5) . . ?
C225 N24 Ir2 114.1(4) . . ?
C232 N25 C229 122.3(6) . . ?
C232 N25 Zn2 112.4(5) . . ?
C229 N25 Zn2 124.8(5) . . ?
C237 N26 C233 118.9(7) . . ?
C237 N26 Zn2 126.8(6) . . ?
C233 N26 Zn2 114.2(5) . . ?
C241 N27 C245 119.3(6) . . ?
C241 N27 Ir2 125.6(5) . . ?
C245 N27 Ir2 115.0(5) . . ?
C252 N28 C249 121.9(7) . . ?
C252 N28 Zn3 111.7(5) . . ?
C249 N28 Zn3 126.1(5) . . ?
C257 N29 C253 118.0(7) . . ?
C257 N29 Zn3 127.8(6) . . ?
C253 N29 Zn3 114.0(5) . . ?
N21 C201 C202 121.0(8) . . ?
C203 C202 C201 120.0(8) . . ?
C202 C203 C204 119.6(8) . . ?
C203 C204 C205 119.4(8) . . ?
N21 C205 C204 120.0(7) . . ?
N21 C205 C206 113.7(7) . . ?
C204 C205 C206 126.2(8) . . ?
C207 C206 C211 121.1(7) . . ?
C207 C206 C205 122.9(7) . . ?
C211 C206 C205 116.0(7) . . ?
C208 C207 C206 122.2(7) . . ?
C207 C208 C209 118.1(7) . . ?
C208 C209 C210 120.1(7) . . ?
C208 C209 N22 124.3(6) . . ?
C210 C209 N22 115.6(6) . . ?
C211 C210 C209 121.9(7) . . ?
C210 C211 C206 116.6(7) . . ?
C210 C211 Ir2 127.3(5) . . ?
C206 C211 Ir2 116.1(5) . . ?
N22 C212 C213 120.0(7) . . ?
N23 C213 C214 122.3(7) . . ?
N23 C213 C212 116.2(6) . . ?
C214 C213 C212 121.4(7) . . ?
C215 C214 C213 118.4(8) . . ?
C216 C215 C214 119.8(7) . . ?
C215 C216 C217 118.0(7) . . ?
N23 C217 C216 122.5(7) . . ?
N24 C221 C222 122.1(8) . . ?
C221 C222 C223 119.3(8) . . ?
C224 C223 C222 119.6(8) . . ?
C223 C224 C225 118.9(8) . . ?
N24 C225 C224 120.9(7) . . ?
N24 C225 C226 114.1(6) . . ?
C224 C225 C226 124.9(7) . . ?
C231 C226 C227 122.0(7) . . ?
C231 C226 C225 116.0(7) . . ?
C227 C226 C225 122.0(6) . . ?
C228 C227 C226 120.4(7) . . ?
C227 C228 C229 118.3(7) . . ?
C230 C229 C228 121.7(7) . . ?
C230 C229 N25 114.7(6) . . ?
C228 C229 N25 123.6(7) . . ?
C229 C230 C231 120.6(7) . . ?
C226 C231 C230 116.9(7) . . ?
C226 C231 Ir2 116.2(5) . . ?
C230 C231 Ir2 126.9(5) . . ?
N25 C232 C233 118.4(7) . . ?
N26 C233 C234 122.6(7) . . ?
N26 C233 C232 115.9(7) . . ?
C234 C233 C232 121.5(8) . . ?
C235 C234 C233 117.8(8) . . ?
C236 C235 C234 119.1(8) . . ?
C235 C236 C237 119.7(8) . . ?
N26 C237 C236 122.0(9) . . ?
N27 C241 C242 121.9(7) . . ?
C243 C242 C241 119.3(7) . . ?
C242 C243 C244 119.0(8) . . ?
C243 C244 C245 120.4(8) . . ?
N27 C245 C244 120.0(7) . . ?
N27 C245 C246 113.6(6) . . ?
C244 C245 C246 126.4(7) . . ?
C247 C246 C251 121.1(7) . . ?
C247 C246 C245 116.6(6) . . ?
C251 C246 C245 122.3(7) . . ?
C248 C247 C246 116.0(6) . . ?
C248 C247 Ir2 128.5(5) . . ?
C246 C247 Ir2 115.5(5) . . ?
C249 C248 C247 122.8(7) . . ?
C248 C249 C250 119.8(7) . . ?
C248 C249 N28 116.8(7) . . ?
C250 C249 N28 123.4(7) . . ?
C251 C250 C249 118.8(7) . . ?
C250 C251 C246 121.4(7) . . ?
N28 C252 C253 119.7(7) . . ?
N29 C253 C254 123.2(8) . . ?
N29 C253 C252 115.8(7) . . ?
C254 C253 C252 121.0(8) . . ?
C255 C254 C253 119.4(9) . . ?
C254 C255 C256 118.0(8) . . ?
C255 C256 C257 119.2(8) . . ?
N29 C257 C256 122.3(8) . . ?
O1' Zn1 O1 40.9(5) . . ?
O1' Zn1 N13 144.6(4) . . ?
O1 Zn1 N13 111.2(3) . . ?
O1' Zn1 N23 107.1(5) . . ?
O1 Zn1 N23 140.7(3) . . ?
N13 Zn1 N23 106.3(2) . . ?
O1' Zn1 N22 79.0(5) . . ?
O1 Zn1 N22 107.8(3) . . ?
N13 Zn1 N22 97.0(2) . . ?
N23 Zn1 N22 78.2(2) . . ?
O1' Zn1 N12 110.0(4) . . ?
O1 Zn1 N12 81.7(3) . . ?
N13 Zn1 N12 77.7(2) . . ?
N23 Zn1 N12 95.5(2) . . ?
N22 Zn1 N12 170.4(2) . . ?
O2 Zn2 O2' 42.2(5) . . ?
O2 Zn2 N16 110.7(3) . . ?
O2' Zn2 N16 144.0(5) . . ?
O2 Zn2 N26 139.1(3) . . ?
O2' Zn2 N26 106.3(5) . . ?
N16 Zn2 N26 107.7(2) . . ?
O2 Zn2 N25 108.4(3) . . ?
O2' Zn2 N25 76.7(5) . . ?
N16 Zn2 N25 98.6(2) . . ?
N26 Zn2 N25 78.7(2) . . ?
O2 Zn2 N15 79.6(3) . . ?
O2' Zn2 N15 110.0(5) . . ?
N16 Zn2 N15 78.7(2) . . ?
N26 Zn2 N15 94.8(2) . . ?
N25 Zn2 N15 172.0(2) . . ?
O3 Zn3 O3' 43.4(5) . . ?
O3 Zn3 N19 109.7(3) . . ?
O3' Zn3 N19 143.7(5) . . ?
O3 Zn3 N29 140.5(3) . . ?
O3' Zn3 N29 107.4(4) . . ?
N19 Zn3 N29 106.8(3) . . ?
O3 Zn3 N28 110.6(3) . . ?
O3' Zn3 N28 78.1(5) . . ?
N19 Zn3 N28 97.3(3) . . ?
N29 Zn3 N28 78.7(2) . . ?
O3 Zn3 N18 79.4(3) . . ?
O3' Zn3 N18 110.8(5) . . ?
N19 Zn3 N18 78.3(3) . . ?
N29 Zn3 N18 93.9(3) . . ?
N28 Zn3 N18 170.0(2) . . ?
O1 C300 O3 118.1(9) . . ?
O1 C300 O2 118.8(10) . . ?
O3 C300 O2 121.1(9) . . ?
O1 C300 O1' 63.6(9) . . ?
O3 C300 O1' 58.0(9) . . ?
O2 C300 O1' 174.9(11) . . ?
O1 C300 O3' 172.2(12) . . ?
O3 C300 O3' 69.1(9) . . ?
O2 C300 O3' 55.2(9) . . ?
O1' C300 O3' 121.9(14) . . ?
O1 C300 O2' 57.9(8) . . ?
O3 C300 O2' 171.3(12) . . ?
O2 C300 O2' 65.2(9) . . ?
O1' C300 O2' 115.1(13) . . ?
O3' C300 O2' 114.5(12) . . ?
C300 O1 Zn1 127.3(7) . . ?
C300 O2 Zn2 127.9(8) . . ?
C300 O3 Zn3 124.8(7) . . ?
C300 O1' Zn1 128.0(12) . . ?
C300 O2' Zn2 124.4(11) . . ?
C300 O3' Zn3 122.6(11) . . ?
F11 B1 F13 110.1(8) . . ?
F11 B1 F14 111.0(8) . . ?
F13 B1 F14 110.5(8) . . ?
F11 B1 F12 109.4(8) . . ?
F13 B1 F12 107.8(8) . . ?
F14 B1 F12 107.9(8) . . ?
F22 B2 F24 108.9(8) . . ?
F22 B2 F21 110.8(9) . . ?
F24 B2 F21 111.6(9) . . ?
F22 B2 F23 112.0(9) . . ?
F24 B2 F23 110.6(9) . . ?
F21 B2 F23 102.8(8) . . ?
F31 B3 F33 114.2(11) . . ?
F31 B3 F34 110.1(9) . . ?
F33 B3 F34 112.6(11) . . ?
F31 B3 F32 106.3(12) . . ?
F33 B3 F32 103.4(9) . . ?
F34 B3 F32 109.8(11) . . ?
F43 B4 F42 115.1(15) . . ?
F43 B4 F41' 106.6(14) . . ?
F42 B4 F41' 137.2(17) . . ?
F43 B4 F44' 132.0(15) . . ?
F42 B4 F44' 44.6(10) . . ?
F41' B4 F44' 110.3(15) . . ?
F43 B4 F41 124.6(15) . . ?
F42 B4 F41 112.9(16) . . ?
F41' B4 F41 27.1(8) . . ?
F44' B4 F41 101.6(15) . . ?
F43 B4 F42' 99.0(12) . . ?
F42 B4 F42' 60.6(11) . . ?
F41' B4 F42' 105.1(13) . . ?
F44' B4 F42' 99.8(13) . . ?
F41 B4 F42' 81.7(12) . . ?
F43 B4 F44 87.8(12) . . ?
F42 B4 F44 100.6(14) . . ?
F41' B4 F44 89.6(12) . . ?
F44' B4 F44 63.3(11) . . ?
F41 B4 F44 109.0(14) . . ?
F42' B4 F44 161.1(15) . . ?
C401 O400 C402 113.7(7) . . ?
O400 C402 C403 115.6(7) . . ?
O400 C401 C400 108.8(9) . . ?
C411 O410 C412 119.9(13) . . ?
O410 C412 C413 110.3(12) . . ?
C410 C411 O410 112.9(15) . . ?
C431 O430 C432 116(3) . . ?
C433 C432 O430 106(3) . . ?
O430 C431 C430 113(4) . . ?
N500 C501 C500 175(2) . . ?
N51' C510 C511 169(3) . . ?
N51' C510 N510 8(3) . . ?
C511 C510 N510 162(2) . . ?
N520 C520 C521 177(2) . . ?
N530 C530 C531 177(2) . . ?
N540 C541 C540 176.2(19) . . ?
C422 O420 C423 144(2) . . ?
C423 C424 O4W 171(4) . . ?
C421 C422 O420 118(3) . . ?
C424 C423 O420 125(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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 1001631'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ir-Zn1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H98 B4 F17 Ir2 N25 O3 Zn3'
_chemical_formula_weight         2836.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   29.5050(11)
_cell_length_b                   19.1096(5)
_cell_length_c                   24.9760(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.295(2)
_cell_angle_gamma                90.00
_cell_volume                     13029.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.90

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5640
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_T_max  0.5560
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            69914
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22924
_reflns_number_gt                14434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1563P)²+20.9359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22924
_refine_ls_number_parameters     1493
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.338592(5) 0.508236(8) 0.849235(6) 0.03776(4) Uani 1 1 d . . .
N11 N 0.29364(11) 0.49938(16) 0.89837(13) 0.0453(10) Uani 1 1 d . . .
N12 N 0.23227(10) 0.68537(17) 0.67391(12) 0.0434(10) Uani 1 1 d . . .
N13 N 0.22813(11) 0.7333(2) 0.57161(13) 0.0601(12) Uani 1 1 d . . .
N14 N 0.39149(10) 0.43560(16) 0.89865(12) 0.0443(10) Uani 1 1 d . . .
N15 N 0.20856(11) 0.34420(17) 0.68064(12) 0.0448(10) Uani 1 1 d . . .
N16 N 0.12989(11) 0.35534(19) 0.58189(13) 0.0558(12) Uani 1 1 d . . .
N17 N 0.37766(11) 0.59791(17) 0.89298(12) 0.0458(10) Uani 1 1 d . . .
N18 N 0.40525(12) 0.47406(18) 0.67415(14) 0.0594(11) Uani 1 1 d . . .
N19 N 0.38703(13) 0.4049(2) 0.57375(14) 0.0690(12) Uani 1 1 d . . .
C101 C 0.30351(15) 0.4594(2) 0.94628(16) 0.0596(14) Uani 1 1 d . . .
H10A H 0.3329 0.4348 0.9606 0.071 Uiso 1 1 calc R . .
C102 C 0.27193(16) 0.4538(2) 0.97418(17) 0.0671(15) Uani 1 1 d . . .
H10B H 0.2799 0.4262 1.0071 0.081 Uiso 1 1 calc R . .
C103 C 0.22724(18) 0.4903(2) 0.95256(19) 0.0711(16) Uani 1 1 d . . .
H10C H 0.2047 0.4870 0.9703 0.085 Uiso 1 1 calc R . .
C104 C 0.21820(14) 0.5308(2) 0.90458(15) 0.0540(13) Uani 1 1 d . . .
H10D H 0.1891 0.5559 0.8897 0.065 Uiso 1 1 calc R . .
C105 C 0.25075(13) 0.5355(2) 0.87781(14) 0.0411(11) Uani 1 1 d . . .
C106 C 0.24460(11) 0.57739(18) 0.82475(14) 0.0354(10) Uani 1 1 d . . .
C107 C 0.20369(12) 0.6184(2) 0.79742(15) 0.0427(11) Uani 1 1 d . . .
H10E H 0.1792 0.6209 0.8122 0.051 Uiso 1 1 calc R . .
C108 C 0.19916(12) 0.6551(2) 0.74890(15) 0.0425(11) Uani 1 1 d . . .
H10F H 0.1720 0.6836 0.7313 0.051 Uiso 1 1 calc R . .
C109 C 0.23546(12) 0.6499(2) 0.72537(15) 0.0422(11) Uani 1 1 d . . .
C110 C 0.27640(12) 0.6094(2) 0.75385(14) 0.0412(11) Uani 1 1 d . . .
H11A H 0.3011 0.6077 0.7393 0.049 Uiso 1 1 calc R . .
C111 C 0.28224(11) 0.57044(18) 0.80422(13) 0.0318(10) Uani 1 1 d . . .
C112 C 0.19969(14) 0.7284(2) 0.64881(17) 0.0634(15) Uani 1 1 d . . .
H11B H 0.1769 0.7409 0.6646 0.076 Uiso 1 1 calc R . .
C113 C 0.19717(14) 0.7601(2) 0.59334(17) 0.0649(14) Uani 1 1 d . . .
C114 C 0.16170(18) 0.8069(3) 0.5635(2) 0.0904(19) Uani 1 1 d . . .
H11C H 0.1385 0.8220 0.5778 0.109 Uiso 1 1 calc R . .
C115 C 0.16140(19) 0.8313(3) 0.5107(2) 0.086(2) Uani 1 1 d . . .
H11D H 0.1385 0.8647 0.4902 0.103 Uiso 1 1 calc R . .
C116 C 0.19333(17) 0.8075(3) 0.4893(2) 0.0795(18) Uani 1 1 d . . .
H11E H 0.1929 0.8233 0.4539 0.095 Uiso 1 1 calc R . .
C117 C 0.22663(15) 0.7593(3) 0.52059(18) 0.0685(16) Uani 1 1 d . . .
H11F H 0.2496 0.7433 0.5062 0.082 Uiso 1 1 calc R . .
C121 C 0.43019(14) 0.4479(2) 0.94541(17) 0.0572(15) Uani 1 1 d . . .
H12A H 0.4361 0.4935 0.9593 0.069 Uiso 1 1 calc R . .
C122 C 0.46275(18) 0.3959(3) 0.97508(19) 0.0756(18) Uani 1 1 d . . .
H12B H 0.4897 0.4071 1.0083 0.091 Uiso 1 1 calc R . .
C123 C 0.45567(16) 0.3298(3) 0.9563(2) 0.0753(18) Uani 1 1 d . . .
H12C H 0.4779 0.2950 0.9755 0.090 Uiso 1 1 calc R . .
C124 C 0.41495(16) 0.3145(2) 0.90814(19) 0.0666(17) Uani 1 1 d . . .
H12D H 0.4090 0.2686 0.8948 0.080 Uiso 1 1 calc R . .
C125 C 0.38280(13) 0.3670(2) 0.87937(16) 0.0489(13) Uani 1 1 d . . .
C126 C 0.33837(13) 0.35933(19) 0.82701(15) 0.0431(12) Uani 1 1 d . . .
C127 C 0.32467(15) 0.2929(2) 0.80096(17) 0.0555(14) Uani 1 1 d . . .
H12E H 0.3439 0.2537 0.8165 0.067 Uiso 1 1 calc R . .
C128 C 0.28282(14) 0.2872(2) 0.75268(16) 0.0493(13) Uani 1 1 d . . .
H12F H 0.2743 0.2442 0.7341 0.059 Uiso 1 1 calc R . .
C129 C 0.25261(12) 0.3454(2) 0.73089(15) 0.0417(11) Uani 1 1 d . . .
C130 C 0.26725(11) 0.41073(18) 0.75795(13) 0.0333(10) Uani 1 1 d . . .
H13A H 0.2474 0.4494 0.7430 0.040 Uiso 1 1 calc R . .
C131 C 0.31000(11) 0.41956(19) 0.80586(13) 0.0347(10) Uani 1 1 d . . .
C132 C 0.19191(14) 0.2878(2) 0.65263(17) 0.0571(15) Uani 1 1 d . . .
H13B H 0.2082 0.2456 0.6649 0.069 Uiso 1 1 calc R . .
C133 C 0.14692(15) 0.2907(2) 0.60120(18) 0.0596(15) Uani 1 1 d . . .
C134 C 0.1237(2) 0.2331(3) 0.5731(2) 0.087(2) Uani 1 1 d . . .
H13C H 0.1360 0.1892 0.5873 0.105 Uiso 1 1 calc R . .
C135 C 0.08209(19) 0.2378(3) 0.5237(2) 0.098(2) Uani 1 1 d . . .
H13D H 0.0672 0.1979 0.5033 0.117 Uiso 1 1 calc R . .
C136 C 0.06330(18) 0.3025(3) 0.5054(2) 0.098(2) Uani 1 1 d . . .
H13E H 0.0339 0.3077 0.4739 0.118 Uiso 1 1 calc R . .
C137 C 0.08880(17) 0.3602(3) 0.53465(19) 0.0757(19) Uani 1 1 d . . .
H13F H 0.0769 0.4045 0.5209 0.091 Uiso 1 1 calc R . .
C141 C 0.37334(13) 0.6292(2) 0.93971(15) 0.0444(12) Uani 1 1 d . . .
H14A H 0.3529 0.6086 0.9559 0.053 Uiso 1 1 calc R . .
C142 C 0.39738(15) 0.6890(2) 0.96398(17) 0.0597(15) Uani 1 1 d . . .
H14B H 0.3937 0.7091 0.9960 0.072 Uiso 1 1 calc R . .
C143 C 0.42810(14) 0.7196(2) 0.93882(18) 0.0586(15) Uani 1 1 d . . .
H14C H 0.4449 0.7609 0.9537 0.070 Uiso 1 1 calc R . .
C144 C 0.43263(14) 0.6877(2) 0.89244(16) 0.0503(13) Uani 1 1 d . . .
H14D H 0.4529 0.7075 0.8757 0.060 Uiso 1 1 calc R . .
C145 C 0.40824(13) 0.6276(2) 0.87008(15) 0.0424(12) Uani 1 1 d . . .
C146 C 0.41020(13) 0.5880(2) 0.82031(16) 0.0459(12) Uani 1 1 d . . .
C147 C 0.37890(12) 0.5293(2) 0.80249(15) 0.0389(11) Uani 1 1 d . A .
C148 C 0.38055(13) 0.49419(18) 0.75377(15) 0.0410(11) Uani 1 1 d . . .
H14E H 0.3612 0.4545 0.7410 0.049 Uiso 1 1 calc R A .
C149 C 0.40890(15) 0.51488(19) 0.72391(17) 0.0483(12) Uani 1 1 d . A .
C150 C 0.44024(14) 0.5729(2) 0.74420(18) 0.0585(14) Uani 1 1 d . . .
H15A H 0.4606 0.5867 0.7254 0.070 Uiso 1 1 calc R A .
C151 C 0.44060(14) 0.6087(2) 0.79186(16) 0.0526(13) Uani 1 1 d . A .
H15B H 0.4612 0.6471 0.8053 0.063 Uiso 1 1 calc R . .
C52' C 0.4238(3) 0.4959(4) 0.6371(3) 0.051(2) Uiso 0.50 1 d P A 1
H52A H 0.4425 0.5366 0.6450 0.061 Uiso 0.50 1 calc PR A 1
C53' C 0.4159(3) 0.4573(4) 0.5832(3) 0.0420(18) Uiso 0.50 1 d P A 1
C54' C 0.4452(3) 0.4726(5) 0.5510(4) 0.068(3) Uiso 0.50 1 d P A 1
H54A H 0.4709 0.5043 0.5637 0.081 Uiso 0.50 1 calc PR A 1
C55' C 0.4326(4) 0.4368(6) 0.4995(5) 0.086(3) Uiso 0.50 1 d P A 1
H55A H 0.4484 0.4482 0.4748 0.103 Uiso 0.50 1 calc PR A 1
C56' C 0.3965(3) 0.3834(5) 0.4828(4) 0.071(3) Uiso 0.50 1 d P A 1
H56A H 0.3903 0.3570 0.4495 0.086 Uiso 0.50 1 calc PR A 1
C57' C 0.3692(3) 0.3718(5) 0.5211(4) 0.073(3) Uiso 0.50 1 d P A 1
H57A H 0.3414 0.3437 0.5100 0.088 Uiso 0.50 1 calc PR A 1
C152 C 0.4399(3) 0.4803(5) 0.6548(4) 0.064(2) Uiso 0.50 1 d PU A 2
H15C H 0.4666 0.5097 0.6721 0.077 Uiso 0.50 1 calc PR A 2
C153 C 0.4343(3) 0.4373(5) 0.6028(4) 0.059(2) Uiso 0.50 1 d PU A 2
C154 C 0.4663(3) 0.4431(5) 0.5759(4) 0.062(2) Uiso 0.50 1 d PU A 2
H15D H 0.4939 0.4714 0.5905 0.075 Uiso 0.50 1 calc PR A 2
C155 C 0.4558(3) 0.4047(5) 0.5255(4) 0.067(2) Uiso 0.50 1 d PU A 2
H15E H 0.4781 0.4053 0.5072 0.080 Uiso 0.50 1 calc PR A 2
C156 C 0.4157(3) 0.3676(5) 0.5026(4) 0.060(2) Uiso 0.50 1 d PU A 2
H15F H 0.4089 0.3424 0.4686 0.073 Uiso 0.50 1 calc PR A 2
C157 C 0.3854(3) 0.3676(5) 0.5304(3) 0.054(2) Uiso 0.50 1 d PU A 2
H15G H 0.3594 0.3364 0.5165 0.065 Uiso 0.50 1 calc PR A 2
Ir2 Ir 0.191819(6) 0.491061(9) 0.412839(6) 0.04377(5) Uani 1 1 d . . .
N21 N 0.23122(11) 0.45245(18) 0.36440(12) 0.0516(11) Uani 1 1 d . . .
N22 N 0.32599(10) 0.65235(17) 0.57769(12) 0.0443(10) Uani 1 1 d . . .
N23 N 0.34055(11) 0.72048(18) 0.67756(13) 0.0496(11) Uani 1 1 d . . .
N24 N 0.16613(11) 0.58192(18) 0.36232(12) 0.0513(11) Uani 1 1 d . . .
N25 N 0.13009(12) 0.52564(18) 0.59168(13) 0.0491(10) Uani 1 1 d . . .
N26 N 0.13782(11) 0.46421(18) 0.69130(13) 0.0500(10) Uani 1 1 d . . .
N27 N 0.12816(11) 0.43099(18) 0.36823(12) 0.0467(10) Uani 1 1 d . . .
N28 N 0.29994(11) 0.31609(18) 0.58699(13) 0.0506(11) Uani 1 1 d . . .
N29 N 0.37937(13) 0.3157(2) 0.68727(15) 0.0686(14) Uani 1 1 d . . .
C201 C 0.21514(17) 0.4097(3) 0.32003(18) 0.0726(14) Uani 1 1 d U . .
H20A H 0.1828 0.3947 0.3076 0.087 Uiso 1 1 calc R . .
C202 C 0.24408(18) 0.3851(3) 0.2899(2) 0.0884(16) Uani 1 1 d U . .
H20B H 0.2320 0.3541 0.2590 0.106 Uiso 1 1 calc R . .
C203 C 0.29089(19) 0.4099(3) 0.3094(2) 0.0971(16) Uani 1 1 d U . .
H20C H 0.3104 0.3983 0.2889 0.116 Uiso 1 1 calc R . .
C204 C 0.31000(18) 0.4500(3) 0.3565(2) 0.0880(15) Uani 1 1 d U . .
H20D H 0.3429 0.4628 0.3708 0.106 Uiso 1 1 calc R . .
C205 C 0.27870(18) 0.4719(3) 0.38337(19) 0.0766(14) Uani 1 1 d U . .
C206 C 0.29380(16) 0.5222(2) 0.43345(18) 0.0625(13) Uani 1 1 d U . .
C207 C 0.33922(16) 0.5511(3) 0.4574(2) 0.0798(15) Uani 1 1 d U . .
H20E H 0.3624 0.5408 0.4417 0.096 Uiso 1 1 calc R . .
C208 C 0.35162(16) 0.5956(3) 0.50486(19) 0.0785(15) Uani 1 1 d U . .
H20F H 0.3830 0.6142 0.5212 0.094 Uiso 1 1 calc R . .
C209 C 0.31688(13) 0.6120(2) 0.52762(16) 0.0486(13) Uani 1 1 d . . .
C210 C 0.27103(13) 0.5807(2) 0.50228(14) 0.0443(12) Uani 1 1 d . . .
H21A H 0.2486 0.5899 0.5193 0.053 Uiso 1 1 calc R . .
C211 C 0.25541(11) 0.53722(19) 0.45410(13) 0.0357(10) Uani 1 1 d . . .
C212 C 0.36683(14) 0.6827(2) 0.60290(17) 0.0554(13) Uani 1 1 d . . .
H21B H 0.3908 0.6807 0.5872 0.067 Uiso 1 1 calc R . .
C213 C 0.37612(14) 0.7210(2) 0.65707(16) 0.0517(13) Uani 1 1 d . . .
C214 C 0.41958(16) 0.7563(2) 0.6858(2) 0.0724(16) Uani 1 1 d . . .
H21C H 0.4440 0.7565 0.6708 0.087 Uiso 1 1 calc R . .
C215 C 0.42660(16) 0.7910(3) 0.7366(2) 0.0703(17) Uani 1 1 d . . .
H21D H 0.4558 0.8142 0.7567 0.084 Uiso 1 1 calc R . .
C216 C 0.38998(16) 0.7905(2) 0.75653(19) 0.0663(16) Uani 1 1 d . . .
H21E H 0.3934 0.8142 0.7903 0.080 Uiso 1 1 calc R . .
C217 C 0.34747(16) 0.7543(3) 0.72608(17) 0.0628(15) Uani 1 1 d . . .
H21F H 0.3226 0.7538 0.7404 0.075 Uiso 1 1 calc R . .
C221 C 0.17057(17) 0.5969(3) 0.31266(17) 0.0686(16) Uani 1 1 d . . .
H22A H 0.1868 0.5655 0.2977 0.082 Uiso 1 1 calc R . .
C222 C 0.15140(19) 0.6586(3) 0.2822(2) 0.0854(19) Uani 1 1 d . . .
H22B H 0.1542 0.6675 0.2469 0.102 Uiso 1 1 calc R . .
C223 C 0.12851(19) 0.7057(3) 0.3050(2) 0.0822(19) Uani 1 1 d . . .
H22C H 0.1172 0.7480 0.2863 0.099 Uiso 1 1 calc R . .
C224 C 0.12221(16) 0.6901(2) 0.35669(18) 0.0666(16) Uani 1 1 d . . .
H22D H 0.1051 0.7204 0.3714 0.080 Uiso 1 1 calc R . .
C225 C 0.14176(14) 0.6296(2) 0.38464(16) 0.0517(13) Uani 1 1 d . . .
C226 C 0.13805(13) 0.6049(2) 0.43873(16) 0.0472(12) Uani 1 1 d . . .
C227 C 0.11504(15) 0.6454(2) 0.46817(17) 0.0564(14) Uani 1 1 d . . .
H22E H 0.1019 0.6886 0.4532 0.068 Uiso 1 1 calc R . .
C228 C 0.11163(14) 0.6225(2) 0.51829(18) 0.0563(14) Uani 1 1 d . . .
H22F H 0.0968 0.6499 0.5378 0.068 Uiso 1 1 calc R . .
C229 C 0.13122(13) 0.5561(2) 0.53960(15) 0.0472(12) Uani 1 1 d . . .
C230 C 0.15327(13) 0.51606(19) 0.50984(15) 0.0399(11) Uani 1 1 d . . .
H23A H 0.1651 0.4719 0.5240 0.048 Uiso 1 1 calc R . .
C231 C 0.15836(12) 0.5397(2) 0.45910(15) 0.0412(12) Uani 1 1 d . . .
C232 C 0.11019(13) 0.5569(2) 0.62210(16) 0.0492(13) Uani 1 1 d . . .
H23B H 0.0947 0.5998 0.6102 0.059 Uiso 1 1 calc R . .
C233 C 0.11185(14) 0.5244(2) 0.67628(17) 0.0548(14) Uani 1 1 d . . .
C234 C 0.08685(14) 0.5509(3) 0.70920(17) 0.0599(14) Uani 1 1 d . . .
H23C H 0.0687 0.5920 0.6984 0.072 Uiso 1 1 calc R . .
C235 C 0.08951(17) 0.5146(3) 0.7587(2) 0.0722(17) Uani 1 1 d . . .
H23D H 0.0733 0.5313 0.7816 0.087 Uiso 1 1 calc R . .
C236 C 0.11575(15) 0.4555(3) 0.77293(17) 0.0675(16) Uani 1 1 d . . .
H23E H 0.1173 0.4306 0.8056 0.081 Uiso 1 1 calc R . .
C237 C 0.14050(16) 0.4311(3) 0.73969(17) 0.0629(15) Uani 1 1 d . . .
H23F H 0.1594 0.3908 0.7511 0.075 Uiso 1 1 calc R . .
C241 C 0.09088(15) 0.4489(3) 0.32177(18) 0.0647(16) Uani 1 1 d . . .
H24A H 0.0921 0.4921 0.3051 0.078 Uiso 1 1 calc R . .
C242 C 0.04929(17) 0.4076(3) 0.2954(2) 0.0788(19) Uani 1 1 d . . .
H24B H 0.0233 0.4234 0.2629 0.095 Uiso 1 1 calc R . .
C243 C 0.04775(16) 0.3446(3) 0.31812(19) 0.0748(18) Uani 1 1 d . . .
H24C H 0.0206 0.3158 0.3017 0.090 Uiso 1 1 calc R . .
C244 C 0.08677(16) 0.3233(3) 0.36573(19) 0.0691(17) Uani 1 1 d . . .
H24D H 0.0861 0.2793 0.3814 0.083 Uiso 1 1 calc R . .
C245 C 0.12744(14) 0.3661(2) 0.39117(16) 0.0527(13) Uani 1 1 d . . .
C246 C 0.17182(13) 0.3484(2) 0.44222(15) 0.0453(12) Uani 1 1 d . . .
C247 C 0.20805(13) 0.4019(2) 0.46049(14) 0.0420(11) Uani 1 1 d . A .
C248 C 0.25003(13) 0.38628(19) 0.50859(13) 0.0388(11) Uani 1 1 d . . .
H24E H 0.2746 0.4198 0.5220 0.047 Uiso 1 1 calc R A .
C249 C 0.25656(13) 0.3235(2) 0.53687(15) 0.0466(12) Uani 1 1 d . A .
C250 C 0.21993(14) 0.2712(2) 0.51677(17) 0.0552(14) Uani 1 1 d . . .
H25A H 0.2240 0.2282 0.5354 0.066 Uiso 1 1 calc R A .
C251 C 0.17975(15) 0.2850(2) 0.47075(17) 0.0578(14) Uani 1 1 d . A .
H25B H 0.1559 0.2504 0.4572 0.069 Uiso 1 1 calc R . .
C252 C 0.31123(16) 0.2578(3) 0.61659(19) 0.0680(17) Uani 1 1 d . A .
H25C H 0.2920 0.2180 0.6036 0.082 Uiso 1 1 calc R . .
C253 C 0.35443(17) 0.2562(2) 0.6703(2) 0.0723(17) Uani 1 1 d . A .
C254 C 0.36909(18) 0.1935(3) 0.7011(2) 0.082(2) Uani 1 1 d . . .
H25D H 0.3523 0.1521 0.6870 0.098 Uiso 1 1 calc R A .
C255 C 0.40978(19) 0.1945(3) 0.7541(2) 0.095(2) Uani 1 1 d . A .
H25E H 0.4195 0.1548 0.7771 0.114 Uiso 1 1 calc R . .
C256 C 0.43409(18) 0.2557(3) 0.7699(3) 0.100(2) Uani 1 1 d . . .
H25F H 0.4618 0.2581 0.8040 0.121 Uiso 1 1 calc R A .
C257 C 0.41828(17) 0.3147(3) 0.7362(2) 0.079(2) Uani 1 1 d . A .
H25G H 0.4359 0.3560 0.7485 0.094 Uiso 1 1 calc R . .
Zn1 Zn 0.279029(15) 0.66700(2) 0.625802(18) 0.04453(13) Uani 1 1 d . . .
Zn2 Zn 0.168531(16) 0.43427(3) 0.634276(18) 0.04751(14) Uani 1 1 d . . .
Zn3 Zn 0.352867(17) 0.39559(3) 0.630372(19) 0.05244(15) Uani 1 1 d . A .
O2 O 0.22795(14) 0.4728(2) 0.63215(17) 0.1269(17) Uani 1 1 d U . .
O1 O 0.27367(16) 0.5701(2) 0.62898(15) 0.1287(16) Uani 1 1 d U . .
F1 F 0.3034(2) 0.4581(3) 0.6305(2) 0.1259(18) Uiso 0.67 1 d PU A 1
F1' F 0.3030(4) 0.4029(6) 0.6597(5) 0.130(3) Uiso 0.33 1 d PU A 2
B3 B 0.49695(8) 0.66303(13) 0.59359(10) 0.084(2) Uani 1 1 d D . .
F31 F 0.54653(7) 0.66132(16) 0.60551(12) 0.0859(10) Uani 1 1 d D . .
F32 F 0.48659(10) 0.62867(17) 0.63634(11) 0.1173(12) Uani 1 1 d D . .
F33 F 0.48239(11) 0.73133(15) 0.59539(14) 0.1203(15) Uani 1 1 d D . .
F34 F 0.47118(11) 0.6340(2) 0.54059(12) 0.1439(15) Uani 1 1 d D . .
B1 B -0.05412(6) 0.24412(10) 0.37692(7) 0.093(2) Uani 1 1 d DU . .
F11 F -0.00966(10) 0.2298(3) 0.3735(2) 0.1079(18) Uiso 0.564(3) 1 d PDU B 1
F12 F -0.08786(14) 0.1897(2) 0.3585(2) 0.1089(18) Uiso 0.564(3) 1 d PDU B 1
F13 F -0.0512(2) 0.2862(2) 0.42287(15) 0.138(2) Uiso 0.564(3) 1 d PDU B 1
F14 F -0.0712(3) 0.2796(3) 0.32428(15) 0.142(2) Uiso 0.564(3) 1 d PDU B 1
F11' F -0.01400(11) 0.1998(2) 0.3926(2) 0.103(2) Uiso 0.436(3) 1 d PDU B 2
F12' F -0.10128(14) 0.2525(5) 0.3374(3) 0.136(3) Uiso 0.436(3) 1 d PDU B 2
F13' F -0.06290(13) 0.2520(4) 0.42762(13) 0.122(3) Uiso 0.436(3) 1 d PDU B 2
F14' F -0.0373(3) 0.31303(18) 0.3894(4) 0.135(3) Uiso 0.436(3) 1 d PDU B 2
B2 B 0.0644(2) 0.8662(4) 0.3580(3) 0.097(3) Uani 1 1 d . . .
F21 F 0.05967(11) 0.81537(18) 0.39473(14) 0.1171(13) Uani 1 1 d . . .
F22 F 0.11340(12) 0.8820(2) 0.37540(17) 0.1832(17) Uani 1 1 d . . .
F23 F 0.05038(15) 0.8397(2) 0.30373(16) 0.148(2) Uani 1 1 d . . .
F24 F 0.03652(13) 0.9213(2) 0.34944(16) 0.1381(16) Uani 1 1 d . . .
B4 B 0.24329(7) 0.41821(10) 1.11892(8) 0.125(3) Uani 1 1 d DU . .
F41 F 0.23686(14) 0.36360(16) 1.15059(13) 0.1549(16) Uani 1 1 d DU C .
F42 F 0.28711(11) 0.4130(4) 1.1115(2) 0.127(2) Uiso 0.541(4) 1 d PDU C 1
F43 F 0.2306(2) 0.4788(2) 1.1387(2) 0.146(3) Uiso 0.541(4) 1 d PDU C 1
F44 F 0.20663(19) 0.3979(4) 1.06755(19) 0.151(3) Uiso 0.541(4) 1 d PDU C 1
F42' F 0.27016(14) 0.3937(4) 1.08881(18) 0.148(3) Uiso 0.459(4) 1 d PDU C 2
F43' F 0.2777(2) 0.4432(4) 1.1703(2) 0.150(3) Uiso 0.459(4) 1 d PDU C 2
F44' F 0.2163(2) 0.4779(2) 1.0979(4) 0.140(3) Uiso 0.459(4) 1 d PDU C 2
N301 N 0.3292(2) 0.8355(3) 0.5413(3) 0.156(3) Uani 1 1 d . . .
C301 C 0.3258(2) 0.8757(3) 0.5705(3) 0.108(2) Uani 1 1 d . . .
C302 C 0.3125(3) 0.9267(5) 0.6061(4) 0.212(5) Uani 1 1 d . . .
H30A H 0.3401 0.9564 0.6258 0.318 Uiso 1 1 calc R . .
H30B H 0.3032 0.9024 0.6339 0.318 Uiso 1 1 calc R . .
H30C H 0.2855 0.9547 0.5817 0.318 Uiso 1 1 calc R . .
C304 C 0.23170(18) 0.2967(3) 0.8724(2) 0.100(2) Uani 1 1 d D . .
H30F H 0.2198 0.2617 0.8427 0.150 Uiso 1 1 calc R . .
H30G H 0.2351 0.3405 0.8553 0.150 Uiso 1 1 calc R . .
H30H H 0.2089 0.3021 0.8912 0.150 Uiso 1 1 calc R . .
C303 C 0.27900(19) 0.2754(3) 0.9145(2) 0.100(2) Uani 1 1 d D . .
N302 N 0.3137(2) 0.2624(4) 0.9481(3) 0.174(3) Uani 1 1 d . . .
N303 N 0.4597(3) 0.2470(4) 0.6320(3) 0.115(3) Uiso 0.67 1 d P . .
C305 C 0.4330(3) 0.2054(5) 0.6079(4) 0.104(3) Uiso 0.67 1 d P . .
C306 C 0.3971(4) 0.1573(5) 0.5734(4) 0.126(4) Uiso 0.67 1 d P . .
H30L H 0.3889 0.1678 0.5332 0.151 Uiso 0.67 1 calc PR . .
H30J H 0.3683 0.1612 0.5824 0.151 Uiso 0.67 1 calc PR . .
H30K H 0.4098 0.1106 0.5814 0.151 Uiso 0.67 1 calc PR . .
C308 C 0.0063(5) 1.1491(8) 0.2470(6) 0.154(6) Uiso 0.50 1 d PU . .
H30D H 0.0007 1.1942 0.2603 0.231 Uiso 0.50 1 calc PR . .
H30E H -0.0101 1.1468 0.2057 0.231 Uiso 0.50 1 calc PR . .
H30I H 0.0408 1.1423 0.2574 0.231 Uiso 0.50 1 calc PR . .
C307 C -0.0075(4) 1.1099(6) 0.2661(5) 0.094(3) Uiso 0.50 1 d PU . .
N304 N -0.0192(4) 1.0725(7) 0.2920(5) 0.138(4) Uiso 0.50 1 d PU . .
N305 N 0.1157(2) 1.1323(4) 0.3990(3) 0.088(2) Uiso 0.67 1 d PU . .
C309 C 0.1054(3) 1.0995(4) 0.4212(3) 0.084(2) Uiso 0.67 1 d PU . .
C310 C 0.0888(5) 1.0524(7) 0.4528(6) 0.179(5) Uiso 0.67 1 d PU . .
H31F H 0.1060 1.0605 0.4934 0.268 Uiso 0.67 1 calc PR . .
H31D H 0.0946 1.0053 0.4435 0.268 Uiso 0.67 1 calc PR . .
H31E H 0.0543 1.0591 0.4429 0.268 Uiso 0.67 1 calc PR . .
N306 N 0.1403(2) 0.2332(4) 0.7393(3) 0.094(2) Uiso 0.67 1 d PU . .
C311 C 0.1054(3) 0.2209(5) 0.7108(4) 0.092(3) Uiso 0.67 1 d PU . .
C312 C 0.0569(4) 0.2072(6) 0.6731(5) 0.152(4) Uiso 0.67 1 d PU . .
H31I H 0.0346 0.2308 0.6868 0.228 Uiso 0.67 1 calc PR . .
H31G H 0.0509 0.1577 0.6719 0.228 Uiso 0.67 1 calc PR . .
H31H H 0.0519 0.2236 0.6350 0.228 Uiso 0.67 1 calc PR . .
C316 C 0.0190(4) 0.5087(6) 0.4010(5) 0.100(4) Uiso 0.50 1 d P D 1
H31L H 0.0534 0.4994 0.4128 0.150 Uiso 0.50 1 calc PR D 1
H31J H 0.0121 0.5556 0.3863 0.150 Uiso 0.50 1 calc PR D 1
H31K H 0.0008 0.4762 0.3712 0.150 Uiso 0.50 1 calc PR D 1
C315 C 0.0086(4) 0.5029(5) 0.4368(5) 0.085(3) Uiso 0.50 1 d P D 1
N308 N -0.0017(5) 0.5092(7) 0.4743(5) 0.134(5) Uiso 0.50 1 d P . 1
O3W O -0.0073(4) 0.5799(7) 0.3826(5) 0.070(4) Uiso 0.25 1 d P E 2
C318 C 0.2713(2) 0.7299(3) 0.3911(2) 0.103(2) Uiso 1 1 d . F .
H31A H 0.2933 0.7494 0.4270 0.154 Uiso 1 1 calc R . .
H31B H 0.2573 0.6874 0.3987 0.154 Uiso 1 1 calc R . .
H31C H 0.2456 0.7628 0.3722 0.154 Uiso 1 1 calc R . .
C317 C 0.2963(3) 0.7157(4) 0.3562(3) 0.134(3) Uiso 1 1 d . . .
N309 N 0.2752(3) 0.6935(5) 0.2954(4) 0.128(3) Uiso 0.67 1 d P F 1
O4W O 0.2280(5) 0.6176(8) 0.2018(6) 0.093(5) Uiso 0.25 1 d P G 1
N09' N 0.3266(5) 0.6749(8) 0.3447(6) 0.097(4) Uiso 0.33 1 d P F 2
O1W O 0.2566(4) 0.6034(6) 0.2230(4) 0.051(3) Uiso 0.25 1 d P H 2
O2W O -0.0225(5) 0.3810(8) 0.0130(6) 0.090(4) Uiso 0.25 1 d P . .
C314 C 0.5082(3) 0.4277(5) 0.8551(4) 0.108(3) Uiso 0.67 1 d P . .
H30M H 0.5046 0.3794 0.8633 0.163 Uiso 0.67 1 calc PR . .
H30N H 0.5135 0.4311 0.8196 0.163 Uiso 0.67 1 calc PR . .
H30O H 0.4790 0.4528 0.8515 0.163 Uiso 0.67 1 calc PR . .
C313 C 0.5447(3) 0.4539(5) 0.8963(4) 0.108(3) Uiso 0.67 1 d P . .
N307 N 0.5762(5) 0.4859(6) 0.9353(6) 0.180(5) Uiso 0.67 1 d P . .
C319 C 0.5757(7) 0.4935(9) 0.7472(9) 0.096(6) Uiso 0.33 1 d P . .
N310 N 0.6052(9) 0.4961(10) 0.7307(10) 0.157(9) Uiso 0.33 1 d P . .
C320 C 0.5372(7) 0.4582(11) 0.7387(8) 0.122(7) Uiso 0.33 1 d P . .
H32A H 0.5333 0.4515 0.7747 0.183 Uiso 0.33 1 calc PR . .
H32B H 0.5399 0.4135 0.7226 0.183 Uiso 0.33 1 calc PR . .
H32C H 0.5093 0.4828 0.7122 0.183 Uiso 0.33 1 calc PR . .


_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 C147 1.998(4) . ?
Ir1 C111 2.006(3) . ?
Ir1 C131 2.016(3) . ?
Ir1 N14 2.103(3) . ?
Ir1 N17 2.122(3) . ?
Ir1 N11 2.128(4) . ?
N11 C101 1.356(5) . ?
N11 C105 1.359(5) . ?
N12 C112 1.240(5) . ?
N12 C109 1.424(5) . ?
N12 Zn1 2.174(3) . ?
N13 C113 1.329(6) . ?
N13 C117 1.353(6) . ?
N13 Zn1 2.037(3) . ?
N14 C121 1.308(4) . ?
N14 C125 1.387(5) . ?
N15 C132 1.278(5) . ?
N15 C129 1.424(4) . ?
N15 Zn2 2.159(3) . ?
N16 C137 1.336(5) . ?
N16 C133 1.351(6) . ?
N16 Zn2 2.039(3) . ?
N17 C141 1.359(5) . ?
N17 C145 1.362(5) . ?
N18 C152 1.292(12) . ?
N18 C52' 1.310(10) . ?
N18 C149 1.436(5) . ?
N18 Zn3 2.133(3) . ?
N19 C53' 1.278(8) . ?
N19 C157 1.282(10) . ?
N19 C57' 1.370(10) . ?
N19 C153 1.444(9) . ?
N19 Zn3 2.032(4) . ?
C101 C102 1.363(7) . ?
C102 C103 1.406(6) . ?
C103 C104 1.365(6) . ?
C104 C105 1.365(6) . ?
C105 C106 1.500(5) . ?
C106 C107 1.382(5) . ?
C106 C111 1.395(5) . ?
C107 C108 1.362(5) . ?
C108 C109 1.407(6) . ?
C109 C110 1.383(5) . ?
C110 C111 1.415(5) . ?
C112 C113 1.487(6) . ?
C113 C114 1.364(6) . ?
C114 C115 1.395(7) . ?
C115 C116 1.328(8) . ?
C116 C117 1.357(6) . ?
C121 C122 1.385(6) . ?
C122 C123 1.335(7) . ?
C123 C124 1.371(5) . ?
C124 C125 1.380(6) . ?
C125 C126 1.466(4) . ?
C126 C131 1.403(5) . ?
C126 C127 1.414(5) . ?
C127 C128 1.364(5) . ?
C128 C129 1.400(5) . ?
C129 C130 1.407(5) . ?
C130 C131 1.380(4) . ?
C132 C133 1.457(5) . ?
C133 C134 1.347(6) . ?
C134 C135 1.373(6) . ?
C135 C136 1.361(8) . ?
C136 C137 1.378(7) . ?
C141 C142 1.361(6) . ?
C142 C143 1.411(7) . ?
C143 C144 1.360(6) . ?
C144 C145 1.358(5) . ?
C145 C146 1.475(6) . ?
C146 C151 1.397(6) . ?
C146 C147 1.413(5) . ?
C147 C148 1.407(6) . ?
C148 C149 1.373(6) . ?
C149 C150 1.409(5) . ?
C150 C151 1.370(6) . ?
C52' C53' 1.474(11) . ?
C53' C54' 1.414(14) . ?
C54' C55' 1.377(14) . ?
C55' C56' 1.418(14) . ?
C56' C57' 1.484(16) . ?
C152 C153 1.491(13) . ?
C153 C154 1.356(14) . ?
C154 C155 1.387(13) . ?
C155 C156 1.311(12) . ?
C156 C157 1.322(14) . ?
Ir2 C211 1.973(3) . ?
Ir2 C231 2.010(4) . ?
Ir2 C247 2.028(4) . ?
Ir2 N21 2.104(4) . ?
Ir2 N24 2.111(3) . ?
Ir2 N27 2.121(3) . ?
N21 C201 1.312(5) . ?
N21 C205 1.350(6) . ?
N22 C212 1.268(5) . ?
N22 C209 1.405(5) . ?
N22 Zn1 2.169(3) . ?
N23 C217 1.319(5) . ?
N23 C213 1.331(6) . ?
N23 Zn1 2.057(3) . ?
N24 C221 1.327(6) . ?
N24 C225 1.401(6) . ?
N25 C232 1.271(6) . ?
N25 C229 1.437(5) . ?
N25 Zn2 2.133(3) . ?
N26 C237 1.340(5) . ?
N26 C233 1.354(5) . ?
N26 Zn2 2.039(4) . ?
N27 C241 1.306(5) . ?
N27 C245 1.370(5) . ?
N28 C252 1.308(6) . ?
N28 C249 1.418(4) . ?
N28 Zn3 2.153(3) . ?
N29 C257 1.322(5) . ?
N29 C253 1.333(6) . ?
N29 Zn3 2.030(4) . ?
C201 C202 1.415(8) . ?
C202 C203 1.363(7) . ?
C203 C204 1.336(7) . ?
C204 C205 1.397(8) . ?
C205 C206 1.505(7) . ?
C206 C207 1.360(6) . ?
C206 C211 1.440(6) . ?
C207 C208 1.391(7) . ?
C208 C209 1.384(7) . ?
C209 C210 1.392(5) . ?
C210 C211 1.390(5) . ?
C212 C213 1.470(6) . ?
C213 C214 1.384(6) . ?
C214 C215 1.376(7) . ?
C215 C216 1.351(7) . ?
C216 C217 1.381(6) . ?
C221 C222 1.401(7) . ?
C222 C223 1.373(8) . ?
C223 C224 1.404(7) . ?
C224 C225 1.361(6) . ?
C225 C226 1.474(6) . ?
C226 C231 1.392(5) . ?
C226 C227 1.407(6) . ?
C227 C228 1.365(6) . ?
C228 C229 1.411(6) . ?
C229 C230 1.389(6) . ?
C230 C231 1.406(6) . ?
C232 C233 1.472(6) . ?
C233 C234 1.392(7) . ?
C234 C235 1.393(7) . ?
C235 C236 1.340(7) . ?
C236 C237 1.378(7) . ?
C241 C242 1.396(6) . ?
C242 C243 1.339(7) . ?
C243 C244 1.366(6) . ?
C244 C245 1.391(6) . ?
C245 C246 1.479(5) . ?
C246 C251 1.381(6) . ?
C246 C247 1.424(5) . ?
C247 C248 1.392(4) . ?
C248 C249 1.369(5) . ?
C249 C250 1.416(5) . ?
C250 C251 1.327(5) . ?
C252 C253 1.459(6) . ?
C253 C254 1.400(7) . ?
C254 C255 1.409(6) . ?
C255 C256 1.351(8) . ?
C256 C257 1.379(7) . ?
Zn1 O1 1.863(4) . ?
Zn2 O2 1.921(5) . ?
Zn3 F1' 1.882(14) . ?
Zn3 F1 1.888(6) . ?
B3 F34 1.369(3) . ?
B3 F31 1.378(3) . ?
B3 F33 1.380(4) . ?
B3 F32 1.383(4) . ?
B1 F11 1.375(4) . ?
B1 F12' 1.376(4) . ?
B1 F13 1.377(4) . ?
B1 F11' 1.386(4) . ?
B1 F12 1.392(4) . ?
B1 F14 1.392(4) . ?
B1 F13' 1.394(4) . ?
B1 F14' 1.400(4) . ?
B2 F24 1.303(8) . ?
B2 F23 1.355(8) . ?
B2 F22 1.376(7) . ?
B2 F21 1.380(8) . ?
B4 F41 1.366(4) . ?
B4 F43 1.366(5) . ?
B4 F42' 1.366(5) . ?
B4 F44' 1.376(4) . ?
B4 F42 1.378(4) . ?
B4 F44 1.384(4) . ?
B4 F43' 1.384(5) . ?
N301 C301 1.090(9) . ?
C301 C302 1.470(11) . ?
C304 C303 1.452(6) . ?
C303 N302 1.077(7) . ?
N303 C305 1.120(12) . ?
C305 C306 1.420(13) . ?
C308 C307 1.05(2) . ?
C307 N304 1.104(18) . ?
N305 C309 0.958(11) . ?
C309 C310 1.404(17) . ?
N306 C311 1.033(10) . ?
C311 C312 1.409(12) . ?
C316 C315 1.05(2) . ?
C315 N308 1.10(2) . ?
N308 N308 1.30(3) 3_566 ?
C318 C317 1.367(11) . ?
C317 N09' 1.298(18) . ?
C317 N309 1.467(11) . ?
C314 C313 1.276(12) . ?
C313 N307 1.225(14) . ?
C319 N310 1.10(4) . ?
C319 C320 1.27(3) . ?

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
C147 Ir1 C111 95.94(14) . . ?
C147 Ir1 C131 94.36(15) . . ?
C111 Ir1 C131 96.20(12) . . ?
C147 Ir1 N14 90.13(13) . . ?
C111 Ir1 N14 173.10(14) . . ?
C131 Ir1 N14 80.02(11) . . ?
C147 Ir1 N17 79.08(14) . . ?
C111 Ir1 N17 89.02(12) . . ?
C131 Ir1 N17 172.04(14) . . ?
N14 Ir1 N17 95.37(11) . . ?
C147 Ir1 N11 172.84(14) . . ?
C111 Ir1 N11 78.75(13) . . ?
C131 Ir1 N11 91.02(13) . . ?
N14 Ir1 N11 95.47(12) . . ?
N17 Ir1 N11 95.91(12) . . ?
C101 N11 C105 118.5(4) . . ?
C101 N11 Ir1 125.6(3) . . ?
C105 N11 Ir1 115.9(3) . . ?
C112 N12 C109 123.0(4) . . ?
C112 N12 Zn1 111.1(3) . . ?
C109 N12 Zn1 125.7(2) . . ?
C113 N13 C117 117.5(4) . . ?
C113 N13 Zn1 114.6(3) . . ?
C117 N13 Zn1 127.3(3) . . ?
C121 N14 C125 117.6(3) . . ?
C121 N14 Ir1 127.4(3) . . ?
C125 N14 Ir1 115.0(2) . . ?
C132 N15 C129 121.9(3) . . ?
C132 N15 Zn2 111.1(2) . . ?
C129 N15 Zn2 126.2(2) . . ?
C137 N16 C133 118.0(4) . . ?
C137 N16 Zn2 127.9(3) . . ?
C133 N16 Zn2 113.9(2) . . ?
C141 N17 C145 118.0(3) . . ?
C141 N17 Ir1 126.0(3) . . ?
C145 N17 Ir1 115.9(2) . . ?
C152 N18 C52' 26.2(5) . . ?
C152 N18 C149 117.6(5) . . ?
C52' N18 C149 121.6(5) . . ?
C152 N18 Zn3 113.3(5) . . ?
C52' N18 Zn3 106.1(4) . . ?
C149 N18 Zn3 128.8(3) . . ?
C53' N19 C157 113.5(6) . . ?
C53' N19 C57' 121.7(7) . . ?
C157 N19 C57' 19.3(6) . . ?
C53' N19 C153 28.6(5) . . ?
C157 N19 C153 112.5(6) . . ?
C57' N19 C153 128.8(7) . . ?
C53' N19 Zn3 114.3(4) . . ?
C157 N19 Zn3 132.1(5) . . ?
C57' N19 Zn3 121.0(5) . . ?
C153 N19 Zn3 109.1(4) . . ?
N11 C101 C102 122.4(4) . . ?
C101 C102 C103 119.3(4) . . ?
C104 C103 C102 117.4(5) . . ?
C103 C104 C105 121.8(4) . . ?
N11 C105 C104 120.6(3) . . ?
N11 C105 C106 112.8(3) . . ?
C104 C105 C106 126.6(3) . . ?
C107 C106 C111 122.7(3) . . ?
C107 C106 C105 121.9(4) . . ?
C111 C106 C105 115.3(3) . . ?
C108 C107 C106 120.2(4) . . ?
C107 C108 C109 120.2(3) . . ?
C110 C109 C108 118.6(3) . . ?
C110 C109 N12 118.4(4) . . ?
C108 C109 N12 123.0(3) . . ?
C109 C110 C111 122.7(4) . . ?
C106 C111 C110 115.5(3) . . ?
C106 C111 Ir1 117.2(2) . . ?
C110 C111 Ir1 127.3(3) . . ?
N12 C112 C113 119.7(4) . . ?
N13 C113 C114 122.2(4) . . ?
N13 C113 C112 115.1(4) . . ?
C114 C113 C112 122.2(5) . . ?
C113 C114 C115 117.6(5) . . ?
C116 C115 C114 121.0(5) . . ?
C115 C116 C117 118.1(5) . . ?
N13 C117 C116 123.3(5) . . ?
N14 C121 C122 122.8(4) . . ?
C123 C122 C121 120.4(4) . . ?
C122 C123 C124 118.6(4) . . ?
C123 C124 C125 120.1(4) . . ?
C124 C125 N14 120.4(3) . . ?
C124 C125 C126 126.7(4) . . ?
N14 C125 C126 112.9(3) . . ?
C131 C126 C127 122.5(3) . . ?
C131 C126 C125 117.3(3) . . ?
C127 C126 C125 120.2(3) . . ?
C128 C127 C126 118.9(4) . . ?
C127 C128 C129 120.6(4) . . ?
C128 C129 C130 119.0(3) . . ?
C128 C129 N15 124.3(3) . . ?
C130 C129 N15 116.7(3) . . ?
C131 C130 C129 122.5(3) . . ?
C130 C131 C126 116.4(3) . . ?
C130 C131 Ir1 128.8(3) . . ?
C126 C131 Ir1 114.8(2) . . ?
N15 C132 C133 118.9(4) . . ?
C134 C133 N16 121.0(4) . . ?
C134 C133 C132 122.8(4) . . ?
N16 C133 C132 116.2(4) . . ?
C133 C134 C135 121.3(5) . . ?
C136 C135 C134 118.2(5) . . ?
C135 C136 C137 118.6(4) . . ?
N16 C137 C136 122.8(5) . . ?
N17 C141 C142 123.3(4) . . ?
C141 C142 C143 117.6(4) . . ?
C144 C143 C142 118.7(4) . . ?
C145 C144 C143 121.5(4) . . ?
C144 C145 N17 120.8(4) . . ?
C144 C145 C146 126.6(4) . . ?
N17 C145 C146 112.6(3) . . ?
C151 C146 C147 122.3(4) . . ?
C151 C146 C145 121.4(3) . . ?
C147 C146 C145 116.3(4) . . ?
C148 C147 C146 114.7(4) . . ?
C148 C147 Ir1 129.3(3) . . ?
C146 C147 Ir1 116.0(3) . . ?
C149 C148 C147 124.1(3) . . ?
C148 C149 C150 118.9(4) . . ?
C148 C149 N18 116.9(3) . . ?
C150 C149 N18 124.2(4) . . ?
C151 C150 C149 119.6(4) . . ?
C150 C151 C146 120.3(4) . . ?
N18 C52' C53' 121.5(7) . . ?
N19 C53' C54' 124.4(7) . . ?
N19 C53' C52' 115.1(7) . . ?
C54' C53' C52' 119.7(7) . . ?
C55' C54' C53' 115.0(9) . . ?
C54' C55' C56' 122.5(11) . . ?
C55' C56' C57' 116.7(9) . . ?
N19 C57' C56' 116.4(8) . . ?
N18 C152 C153 115.7(7) . . ?
C154 C153 N19 120.5(7) . . ?
C154 C153 C152 121.2(8) . . ?
N19 C153 C152 116.2(8) . . ?
C153 C154 C155 116.7(8) . . ?
C156 C155 C154 122.3(10) . . ?
C155 C156 C157 116.8(9) . . ?
N19 C157 C156 128.9(8) . . ?
C211 Ir2 C231 94.02(14) . . ?
C211 Ir2 C247 95.91(14) . . ?
C231 Ir2 C247 96.26(16) . . ?
C211 Ir2 N21 80.43(14) . . ?
C231 Ir2 N21 172.69(15) . . ?
C247 Ir2 N21 89.08(15) . . ?
C211 Ir2 N24 89.95(13) . . ?
C231 Ir2 N24 79.62(14) . . ?
C247 Ir2 N24 173.09(15) . . ?
N21 Ir2 N24 95.52(13) . . ?
C211 Ir2 N27 173.39(14) . . ?
C231 Ir2 N27 91.27(13) . . ?
C247 Ir2 N27 79.56(13) . . ?
N21 Ir2 N27 94.62(12) . . ?
N24 Ir2 N27 94.91(12) . . ?
C201 N21 C205 117.5(4) . . ?
C201 N21 Ir2 127.0(3) . . ?
C205 N21 Ir2 115.3(3) . . ?
C212 N22 C209 121.1(4) . . ?
C212 N22 Zn1 110.6(3) . . ?
C209 N22 Zn1 128.1(2) . . ?
C217 N23 C213 118.7(3) . . ?
C217 N23 Zn1 127.8(3) . . ?
C213 N23 Zn1 113.5(2) . . ?
C221 N24 C225 118.7(4) . . ?
C221 N24 Ir2 126.5(3) . . ?
C225 N24 Ir2 114.8(3) . . ?
C232 N25 C229 121.7(3) . . ?
C232 N25 Zn2 111.4(3) . . ?
C229 N25 Zn2 126.3(3) . . ?
C237 N26 C233 119.0(4) . . ?
C237 N26 Zn2 127.4(3) . . ?
C233 N26 Zn2 113.6(3) . . ?
C241 N27 C245 117.9(3) . . ?
C241 N27 Ir2 127.2(3) . . ?
C245 N27 Ir2 114.9(2) . . ?
C252 N28 C249 122.3(3) . . ?
C252 N28 Zn3 109.6(2) . . ?
C249 N28 Zn3 127.9(3) . . ?
C257 N29 C253 117.6(4) . . ?
C257 N29 Zn3 128.8(3) . . ?
C253 N29 Zn3 113.6(3) . . ?
N21 C201 C202 123.9(4) . . ?
C203 C202 C201 115.4(5) . . ?
C204 C203 C202 123.0(6) . . ?
C203 C204 C205 117.4(5) . . ?
N21 C205 C204 122.4(4) . . ?
N21 C205 C206 114.1(4) . . ?
C204 C205 C206 123.4(4) . . ?
C207 C206 C211 122.7(4) . . ?
C207 C206 C205 123.8(5) . . ?
C211 C206 C205 113.6(4) . . ?
C206 C207 C208 121.3(5) . . ?
C209 C208 C207 119.5(4) . . ?
C208 C209 C210 117.3(4) . . ?
C208 C209 N22 124.7(3) . . ?
C210 C209 N22 117.7(4) . . ?
C211 C210 C209 126.6(4) . . ?
C210 C211 C206 112.4(3) . . ?
C210 C211 Ir2 131.1(3) . . ?
C206 C211 Ir2 116.4(3) . . ?
N22 C212 C213 119.6(4) . . ?
N23 C213 C214 121.0(4) . . ?
N23 C213 C212 116.9(3) . . ?
C214 C213 C212 122.1(4) . . ?
C215 C214 C213 119.9(5) . . ?
C216 C215 C214 118.4(4) . . ?
C215 C216 C217 119.1(4) . . ?
N23 C217 C216 122.9(5) . . ?
N24 C221 C222 121.7(5) . . ?
C223 C222 C221 119.2(5) . . ?
C222 C223 C224 120.0(5) . . ?
C225 C224 C223 118.3(5) . . ?
C224 C225 N24 122.0(4) . . ?
C224 C225 C226 125.3(4) . . ?
N24 C225 C226 112.6(3) . . ?
C231 C226 C227 121.8(4) . . ?
C231 C226 C225 116.8(4) . . ?
C227 C226 C225 121.4(4) . . ?
C228 C227 C226 121.4(4) . . ?
C227 C228 C229 118.1(4) . . ?
C230 C229 C228 120.1(4) . . ?
C230 C229 N25 115.9(3) . . ?
C228 C229 N25 124.0(4) . . ?
C229 C230 C231 122.5(3) . . ?
C226 C231 C230 116.0(4) . . ?
C226 C231 Ir2 116.2(3) . . ?
C230 C231 Ir2 127.8(3) . . ?
N25 C232 C233 119.3(4) . . ?
N26 C233 C234 121.1(4) . . ?
N26 C233 C232 115.5(4) . . ?
C234 C233 C232 123.3(4) . . ?
C233 C234 C235 118.6(4) . . ?
C236 C235 C234 119.2(5) . . ?
C235 C236 C237 120.7(5) . . ?
N26 C237 C236 121.3(4) . . ?
N27 C241 C242 124.3(4) . . ?
C243 C242 C241 118.3(4) . . ?
C242 C243 C244 118.9(4) . . ?
C243 C244 C245 121.2(5) . . ?
N27 C245 C244 119.3(3) . . ?
N27 C245 C246 114.7(3) . . ?
C244 C245 C246 126.0(4) . . ?
C251 C246 C247 120.4(3) . . ?
C251 C246 C245 124.5(4) . . ?
C247 C246 C245 115.1(3) . . ?
C248 C247 C246 115.9(3) . . ?
C248 C247 Ir2 128.4(3) . . ?
C246 C247 Ir2 115.7(2) . . ?
C249 C248 C247 122.6(3) . . ?
C248 C249 C250 119.8(3) . . ?
C248 C249 N28 116.5(3) . . ?
C250 C249 N28 123.7(4) . . ?
C251 C250 C249 118.6(4) . . ?
C250 C251 C246 122.8(4) . . ?
N28 C252 C253 119.0(4) . . ?
N29 C253 C254 122.5(4) . . ?
N29 C253 C252 117.3(4) . . ?
C254 C253 C252 120.3(4) . . ?
C253 C254 C255 118.7(5) . . ?
C256 C255 C254 117.1(5) . . ?
C255 C256 C257 120.6(4) . . ?
N29 C257 C256 123.4(5) . . ?
O1 Zn1 N13 126.40(15) . . ?
O1 Zn1 N23 122.42(15) . . ?
N13 Zn1 N23 111.16(14) . . ?
O1 Zn1 N22 88.72(18) . . ?
N13 Zn1 N22 100.20(13) . . ?
N23 Zn1 N22 79.36(12) . . ?
O1 Zn1 N12 93.16(18) . . ?
N13 Zn1 N12 78.72(13) . . ?
N23 Zn1 N12 99.56(12) . . ?
N22 Zn1 N12 178.12(12) . . ?
O2 Zn2 N16 124.07(18) . . ?
O2 Zn2 N26 124.33(17) . . ?
N16 Zn2 N26 111.56(14) . . ?
O2 Zn2 N25 89.46(16) . . ?
N16 Zn2 N25 102.91(12) . . ?
N26 Zn2 N25 79.96(14) . . ?
O2 Zn2 N15 90.07(16) . . ?
N16 Zn2 N15 79.24(12) . . ?
N26 Zn2 N15 98.44(13) . . ?
N25 Zn2 N15 177.66(12) . . ?
F1' Zn3 F1 39.9(4) . . ?
F1' Zn3 N29 86.2(4) . . ?
F1 Zn3 N29 124.6(2) . . ?
F1' Zn3 N19 158.8(3) . . ?
F1 Zn3 N19 122.3(2) . . ?
N29 Zn3 N19 113.06(16) . . ?
F1' Zn3 N18 105.7(4) . . ?
F1 Zn3 N18 88.0(2) . . ?
N29 Zn3 N18 99.11(13) . . ?
N19 Zn3 N18 80.86(14) . . ?
F1' Zn3 N28 73.9(4) . . ?
F1 Zn3 N28 91.9(2) . . ?
N29 Zn3 N28 80.48(13) . . ?
N19 Zn3 N28 99.67(14) . . ?
N18 Zn3 N28 179.42(14) . . ?
F34 B3 F31 110.7(3) . . ?
F34 B3 F33 110.5(2) . . ?
F31 B3 F33 109.5(2) . . ?
F34 B3 F32 110.4(3) . . ?
F31 B3 F32 110.4(2) . . ?
F33 B3 F32 105.2(3) . . ?
F11 B1 F12' 135.0(4) . . ?
F11 B1 F13 114.2(3) . . ?
F12' B1 F13 104.9(4) . . ?
F11 B1 F11' 33.1(3) . . ?
F12' B1 F11' 142.8(4) . . ?
F13 B1 F11' 110.2(3) . . ?
F11 B1 F12 114.2(3) . . ?
F12' B1 F12 56.5(4) . . ?
F13 B1 F12 121.5(4) . . ?
F11' B1 F12 93.6(3) . . ?
F11 B1 F14 92.8(4) . . ?
F12' B1 F14 50.3(4) . . ?
F13 B1 F14 112.9(3) . . ?
F11' B1 F14 121.9(4) . . ?
F12 B1 F14 95.4(3) . . ?
F11 B1 F13' 126.1(3) . . ?
F12' B1 F13' 98.8(4) . . ?
F13 B1 F13' 32.2(4) . . ?
F11' B1 F13' 104.1(3) . . ?
F12 B1 F13' 91.5(4) . . ?
F14 B1 F13' 132.8(4) . . ?
F11 B1 F14' 86.3(4) . . ?
F12' B1 F14' 103.1(5) . . ?
F13 B1 F14' 50.3(5) . . ?
F11' B1 F14' 108.6(3) . . ?
F12 B1 F14' 157.7(4) . . ?
F14 B1 F14' 73.9(4) . . ?
F13' B1 F14' 82.5(5) . . ?
F24 B2 F23 101.8(5) . . ?
F24 B2 F22 113.4(6) . . ?
F23 B2 F22 106.5(6) . . ?
F24 B2 F21 117.4(7) . . ?
F23 B2 F21 109.4(5) . . ?
F22 B2 F21 107.6(5) . . ?
F41 B4 F43 108.7(3) . . ?
F41 B4 F42' 107.1(4) . . ?
F43 B4 F42' 141.9(4) . . ?
F41 B4 F44' 131.8(4) . . ?
F43 B4 F44' 40.3(4) . . ?
F42' B4 F44' 116.6(5) . . ?
F41 B4 F42 111.5(4) . . ?
F43 B4 F42 120.7(4) . . ?
F42' B4 F42 29.7(3) . . ?
F44' B4 F42 116.5(5) . . ?
F41 B4 F44 95.2(3) . . ?
F43 B4 F44 110.4(4) . . ?
F42' B4 F44 78.8(3) . . ?
F44' B4 F44 75.2(4) . . ?
F42 B4 F44 107.4(4) . . ?
F41 B4 F43' 86.6(3) . . ?
F43 B4 F43' 65.0(4) . . ?
F42' B4 F43' 104.7(4) . . ?
F44' B4 F43' 100.5(4) . . ?
F42 B4 F43' 75.8(4) . . ?
F44 B4 F43' 175.4(5) . . ?
N301 C301 C302 170.4(8) . . ?
N302 C303 C304 175.6(8) . . ?
N303 C305 C306 174.8(10) . . ?
C308 C307 N304 172.1(16) . . ?
N305 C309 C310 178.1(10) . . ?
N306 C311 C312 176.9(12) . . ?
C316 C315 N308 167.7(15) . . ?
C315 N308 N308 150.8(19) . 3_566 ?
N09' C317 C318 147.5(10) . . ?
N09' C317 N309 69.9(8) . . ?
C318 C317 N309 126.7(7) . . ?
N307 C313 C314 172.3(12) . . ?
N310 C319 C320 139(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.399
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.175
####################################################################### 
# 
# 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 1442696'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ir-Zn3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H104 B4 F16 Ir2 N24 O6 S Zn3'
_chemical_formula_weight         2914.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   29.347(3)
_cell_length_b                   18.8722(16)
_cell_length_c                   25.160(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.374(5)
_cell_angle_gamma                90.00
_cell_volume                     12885.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8921
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            'wine red'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5808
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_T_max  0.5872
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            78788
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22661
_reflns_number_gt                12786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1019P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22661
_refine_ls_number_parameters     1599
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.158249(9) 0.987554(12) -0.854042(9) 0.03020(7) Uani 1 1 d . . .
Ir2 Ir 1.307557(9) 1.008740(13) -0.410699(9) 0.03670(7) Uani 1 1 d . . .
Zn1 Zn 1.14998(3) 1.09533(4) -0.63354(3) 0.0404(2) Uani 1 1 d . . .
Zn2 Zn 1.32540(3) 1.05828(4) -0.63398(3) 0.0373(2) Uani 1 1 d . . .
Zn3 Zn 1.21936(3) 0.83856(4) -0.62701(3) 0.0357(2) Uani 1 1 d . . .
N11 N 1.10527(17) 1.0620(2) -0.90534(17) 0.0338(14) Uani 1 1 d . . .
N12 N 1.28770(18) 1.1504(2) -0.68318(18) 0.0367(15) Uani 1 1 d . . .
N13 N 1.36601(18) 1.1384(2) -0.58275(17) 0.0394(16) Uani 1 1 d . A .
N14 N 1.20420(17) 0.9964(2) -0.9017(2) 0.0386(15) Uani 1 1 d . . .
N15 N 1.26540(17) 0.8141(2) -0.67554(18) 0.0394(15) Uani 1 1 d . . .
N16 N 1.27007(18) 0.7699(3) -0.57242(19) 0.0451(17) Uani 1 1 d . A .
N17 N 1.11935(17) 0.8959(2) -0.89752(17) 0.0362(15) Uani 1 1 d . . .
N18 N 1.09109(19) 1.0211(3) -0.68048(19) 0.0444(16) Uani 1 1 d . . .
N19 N 1.11101(19) 1.0922(3) -0.58057(19) 0.0500(17) Uani 1 1 d . A .
N20 N 1.33374(18) 0.9160(3) -0.35997(16) 0.0384(15) Uani 1 1 d . . .
N21 N 1.36917(18) 0.9687(2) -0.58784(18) 0.0378(15) Uani 1 1 d . . .
N22 N 1.35859(19) 1.0279(3) -0.68903(18) 0.0413(16) Uani 1 1 d . A .
N23 N 1.26606(18) 1.0476(3) -0.36342(18) 0.0438(17) Uani 1 1 d . . .
N24 N 1.17144(18) 0.8495(3) -0.57866(18) 0.0408(16) Uani 1 1 d . . .
N25 N 1.15799(17) 0.7819(2) -0.67758(18) 0.0360(15) Uani 1 1 d . A .
N26 N 1.37180(18) 1.0702(2) -0.36740(17) 0.0373(15) Uani 1 1 d . . .
N27 N 1.20039(17) 1.1805(3) -0.58951(17) 0.0403(16) Uani 1 1 d . . .
N28 N 1.12216(19) 1.1783(3) -0.69084(19) 0.0465(17) Uani 1 1 d . A .
C101 C 1.0670(2) 1.0507(3) -0.9526(2) 0.044(2) Uani 1 1 d . . .
H10A H 1.0610 1.0047 -0.9668 0.053 Uiso 1 1 calc R . .
C102 C 1.0354(3) 1.1032(4) -0.9823(3) 0.063(3) Uani 1 1 d . . .
H10B H 1.0087 1.0923 -1.0157 0.076 Uiso 1 1 calc R . .
C103 C 1.0430(3) 1.1713(4) -0.9631(3) 0.061(3) Uani 1 1 d . . .
H10C H 1.0215 1.2072 -0.9829 0.074 Uiso 1 1 calc R . .
C104 C 1.0830(2) 1.1859(3) -0.9137(3) 0.050(2) Uani 1 1 d . . .
H10D H 1.0893 1.2319 -0.8994 0.059 Uiso 1 1 calc R . .
C105 C 1.1141(2) 1.1299(3) -0.8855(2) 0.0388(19) Uani 1 1 d . . .
C106 C 1.1596(2) 1.1396(3) -0.8313(2) 0.0336(17) Uani 1 1 d . . .
C107 C 1.1737(2) 1.2049(3) -0.8048(2) 0.0403(19) Uani 1 1 d . . .
H10E H 1.1550 1.2449 -0.8206 0.048 Uiso 1 1 calc R . .
C108 C 1.2153(2) 1.2109(3) -0.7553(2) 0.043(2) Uani 1 1 d . . .
H10F H 1.2241 1.2542 -0.7366 0.052 Uiso 1 1 calc R . .
C109 C 1.2440(2) 1.1503(3) -0.7336(2) 0.0348(18) Uani 1 1 d . . .
C110 C 1.2305(2) 1.0856(3) -0.7605(2) 0.0313(17) Uani 1 1 d . . .
H11B H 1.2505 1.0464 -0.7453 0.038 Uiso 1 1 calc R . .
C111 C 1.18686(19) 1.0765(3) -0.8109(2) 0.0269(16) Uani 1 1 d . . .
C112 C 1.3053(2) 1.2069(3) -0.6555(2) 0.0412(19) Uani 1 1 d . . .
H11E H 1.2897 1.2501 -0.6685 0.049 Uiso 1 1 calc R A .
C113 C 1.3512(2) 1.2040(3) -0.6018(2) 0.041(2) Uani 1 1 d . A .
C114 C 1.3749(3) 1.2637(4) -0.5740(2) 0.058(2) Uani 1 1 d . . .
H11F H 1.3629 1.3081 -0.5886 0.069 Uiso 1 1 calc R A .
C115 C 1.4151(3) 1.2584(4) -0.5262(3) 0.070(3) Uani 1 1 d . . .
H11G H 1.4312 1.2989 -0.5071 0.084 Uiso 1 1 calc R . .
C116 C 1.4320(3) 1.1940(4) -0.5061(3) 0.072(3) Uani 1 1 d . . .
H11H H 1.4601 1.1889 -0.4727 0.086 Uiso 1 1 calc R A .
C117 C 1.4066(3) 1.1342(4) -0.5363(2) 0.057(2) Uani 1 1 d . A .
H11I H 1.4190 1.0896 -0.5227 0.069 Uiso 1 1 calc R . .
C121 C 1.1954(3) 1.0362(3) -0.9487(2) 0.053(2) Uani 1 1 d . . .
H12A H 1.1659 1.0612 -0.9638 0.063 Uiso 1 1 calc R . .
C122 C 1.2282(3) 1.0413(4) -0.9755(2) 0.062(2) Uani 1 1 d . . .
H12B H 1.2206 1.0678 -1.0089 0.075 Uiso 1 1 calc R . .
C123 C 1.2733(3) 1.0061(4) -0.9515(3) 0.059(2) Uani 1 1 d . . .
H12C H 1.2970 1.0115 -0.9674 0.071 Uiso 1 1 calc R . .
C124 C 1.2823(2) 0.9642(3) -0.9053(2) 0.044(2) Uani 1 1 d . . .
H12D H 1.3113 0.9380 -0.8906 0.053 Uiso 1 1 calc R . .
C125 C 1.2476(2) 0.9605(3) -0.8796(2) 0.0341(18) Uani 1 1 d . . .
C126 C 1.2537(2) 0.9192(3) -0.8273(2) 0.0333(17) Uani 1 1 d . . .
C127 C 1.2954(2) 0.8789(3) -0.7992(2) 0.0370(18) Uani 1 1 d . . .
H12E H 1.3202 0.8761 -0.8137 0.044 Uiso 1 1 calc R . .
C128 C 1.3000(2) 0.8424(3) -0.7489(2) 0.0344(18) Uani 1 1 d . . .
H12F H 1.3280 0.8155 -0.7298 0.041 Uiso 1 1 calc R . .
C129 C 1.2628(2) 0.8461(3) -0.7271(2) 0.0338(18) Uani 1 1 d . . .
C130 C 1.2206(2) 0.8876(3) -0.7567(2) 0.0331(17) Uani 1 1 d . . .
H13A H 1.1958 0.8908 -0.7423 0.040 Uiso 1 1 calc R . .
C131 C 1.21544(19) 0.9244(3) -0.8079(2) 0.0266(16) Uani 1 1 d . . .
C132 C 1.2982(2) 0.7710(3) -0.6489(2) 0.047(2) Uani 1 1 d . . .
H13C H 1.3206 0.7566 -0.6648 0.057 Uiso 1 1 calc R A .
C133 C 1.3027(2) 0.7422(3) -0.5924(2) 0.047(2) Uani 1 1 d . A .
C134 C 1.3370(3) 0.6933(4) -0.5632(3) 0.080(3) Uani 1 1 d . . .
H13D H 1.3590 0.6761 -0.5787 0.096 Uiso 1 1 calc R A .
C135 C 1.3393(3) 0.6692(4) -0.5101(3) 0.074(3) Uani 1 1 d . . .
H13E H 1.3628 0.6362 -0.4892 0.089 Uiso 1 1 calc R . .
C136 C 1.3062(3) 0.6953(4) -0.4901(3) 0.062(2) Uani 1 1 d . . .
H13F H 1.3063 0.6792 -0.4552 0.074 Uiso 1 1 calc R A .
C137 C 1.2717(3) 0.7465(4) -0.5213(2) 0.056(2) Uani 1 1 d . A .
H13G H 1.2496 0.7646 -0.5063 0.067 Uiso 1 1 calc R . .
C141 C 1.1247(2) 0.8639(3) -0.9437(2) 0.0403(19) Uani 1 1 d . . .
H14A H 1.1445 0.8851 -0.9604 0.048 Uiso 1 1 calc R . .
C142 C 1.1018(3) 0.8021(3) -0.9655(2) 0.054(2) Uani 1 1 d . . .
H14B H 1.1064 0.7810 -0.9965 0.065 Uiso 1 1 calc R . .
C143 C 1.0717(2) 0.7705(3) -0.9417(2) 0.047(2) Uani 1 1 d . . .
H14C H 1.0555 0.7286 -0.9574 0.057 Uiso 1 1 calc R . .
C144 C 1.0650(2) 0.8013(3) -0.8933(2) 0.046(2) Uani 1 1 d . . .
H14D H 1.0458 0.7794 -0.8761 0.055 Uiso 1 1 calc R . .
C145 C 1.0885(2) 0.8654(3) -0.8730(2) 0.0340(18) Uani 1 1 d . . .
C146 C 1.0869(2) 0.9052(3) -0.8239(2) 0.0343(18) Uani 1 1 d . . .
C147 C 1.0566(2) 0.8833(3) -0.7959(2) 0.045(2) Uani 1 1 d . . .
H14E H 1.0367 0.8435 -0.8087 0.054 Uiso 1 1 calc R . .
C148 C 1.0563(2) 0.9205(3) -0.7497(3) 0.050(2) Uani 1 1 d . . .
H14F H 1.0367 0.9057 -0.7302 0.060 Uiso 1 1 calc R . .
C149 C 1.0858(2) 0.9813(3) -0.7315(2) 0.0397(19) Uani 1 1 d . . .
C150 C 1.11603(19) 1.0021(3) -0.7600(2) 0.0312(17) Uani 1 1 d . . .
H15A H 1.1362 1.0415 -0.7469 0.037 Uiso 1 1 calc R . .
C151 C 1.1168(2) 0.9652(3) -0.8077(2) 0.0299(17) Uani 1 1 d . . .
C152 C 1.0626(3) 1.0103(4) -0.6535(3) 0.075(3) Uani 1 1 d . . .
H15C H 1.0371 0.9774 -0.6668 0.090 Uiso 1 1 calc R A .
C153 C 1.0712(3) 1.0514(4) -0.6008(3) 0.073(2) Uani 1 1 d . A .
C154 C 1.0365(3) 1.0467(5) -0.5735(3) 0.102(3) Uani 1 1 d . . .
H15D H 1.0081 1.0194 -0.5891 0.122 Uiso 1 1 calc R A .
C155 C 1.0468(3) 1.0849(4) -0.5221(3) 0.096(3) Uani 1 1 d . . .
H15E H 1.0257 1.0831 -0.5024 0.115 Uiso 1 1 calc R . .
C156 C 1.0892(3) 1.1251(4) -0.5019(3) 0.075(3) Uani 1 1 d . . .
H15F H 1.0965 1.1509 -0.4682 0.091 Uiso 1 1 calc R A .
C157 C 1.1214(3) 1.1281(3) -0.5305(2) 0.057(2) Uani 1 1 d . A .
H15G H 1.1502 1.1548 -0.5153 0.069 Uiso 1 1 calc R . .
C201 C 1.3295(3) 0.9031(4) -0.3099(2) 0.056(2) Uani 1 1 d . . .
H20B H 1.3126 0.9351 -0.2959 0.067 Uiso 1 1 calc R . .
C202 C 1.3502(3) 0.8418(4) -0.2781(3) 0.063(3) Uani 1 1 d . . .
H20C H 1.3477 0.8330 -0.2429 0.076 Uiso 1 1 calc R . .
C203 C 1.3743(3) 0.7952(4) -0.3008(3) 0.061(2) Uani 1 1 d . . .
H20D H 1.3879 0.7539 -0.2809 0.073 Uiso 1 1 calc R . .
C204 C 1.3782(3) 0.8089(4) -0.3506(2) 0.058(2) Uani 1 1 d . . .
H20E H 1.3946 0.7772 -0.3654 0.069 Uiso 1 1 calc R . .
C205 C 1.3582(2) 0.8692(3) -0.3802(2) 0.0381(19) Uani 1 1 d . . .
C206 C 1.3620(2) 0.8934(3) -0.4350(2) 0.0337(17) Uani 1 1 d . . .
C207 C 1.3845(2) 0.8519(3) -0.4634(2) 0.045(2) Uani 1 1 d . . .
H20F H 1.3971 0.8078 -0.4484 0.054 Uiso 1 1 calc R . .
C208 C 1.3885(2) 0.8746(3) -0.5137(2) 0.049(2) Uani 1 1 d . . .
H20G H 1.4040 0.8466 -0.5322 0.059 Uiso 1 1 calc R . .
C209 C 1.3691(2) 0.9403(3) -0.5359(2) 0.0391(19) Uani 1 1 d . . .
C210 C 1.3462(2) 0.9817(3) -0.5071(2) 0.0337(18) Uani 1 1 d . . .
H21B H 1.3338 1.0259 -0.5220 0.040 Uiso 1 1 calc R . .
C211 C 1.3415(2) 0.9586(3) -0.4558(2) 0.0367(19) Uani 1 1 d . . .
C212 C 1.3903(2) 0.9385(3) -0.6181(2) 0.049(2) Uani 1 1 d . . .
H21D H 1.4079 0.8967 -0.6055 0.059 Uiso 1 1 calc R A .
C213 C 1.3864(2) 0.9705(3) -0.6729(2) 0.046(2) Uani 1 1 d . A .
C214 C 1.4144(2) 0.9433(3) -0.7029(2) 0.051(2) Uani 1 1 d . . .
H21E H 1.4344 0.9037 -0.6899 0.061 Uiso 1 1 calc R A .
C215 C 1.4107(3) 0.9784(4) -0.7528(3) 0.067(3) Uani 1 1 d . . .
H21F H 1.4280 0.9621 -0.7746 0.080 Uiso 1 1 calc R . .
C216 C 1.3813(3) 1.0376(4) -0.7699(3) 0.059(2) Uani 1 1 d . . .
H21G H 1.3786 1.0617 -0.8031 0.071 Uiso 1 1 calc R A .
C217 C 1.3556(2) 1.0610(4) -0.7370(2) 0.053(2) Uani 1 1 d . A .
H21H H 1.3356 1.1009 -0.7487 0.063 Uiso 1 1 calc R . .
C221 C 1.2846(2) 1.0912(3) -0.3177(2) 0.048(2) Uani 1 1 d . . .
H22A H 1.3172 1.1056 -0.3065 0.058 Uiso 1 1 calc R . .
C222 C 1.2580(3) 1.1154(4) -0.2869(3) 0.076(3) Uani 1 1 d . . .
H22B H 1.2719 1.1441 -0.2546 0.092 Uiso 1 1 calc R . .
C223 C 1.2077(3) 1.0940(4) -0.3072(3) 0.088(3) Uani 1 1 d . . .
H22C H 1.1879 1.1075 -0.2875 0.105 Uiso 1 1 calc R . .
C224 C 1.1880(3) 1.0525(4) -0.3572(3) 0.074(3) Uani 1 1 d . . .
H22D H 1.1546 1.0415 -0.3724 0.088 Uiso 1 1 calc R . .
C225 C 1.2186(2) 1.0280(3) -0.3836(2) 0.044(2) Uani 1 1 d . . .
C226 C 1.2044(2) 0.9800(3) -0.4339(2) 0.0398(19) Uani 1 1 d . . .
C227 C 1.1568(2) 0.9537(4) -0.4607(3) 0.054(2) Uani 1 1 d . . .
H22F H 1.1328 0.9667 -0.4468 0.065 Uiso 1 1 calc R . .
C228 C 1.1445(2) 0.9093(3) -0.5069(3) 0.054(2) Uani 1 1 d . . .
H22G H 1.1127 0.8914 -0.5239 0.065 Uiso 1 1 calc R . .
C229 C 1.1804(2) 0.8913(3) -0.5280(2) 0.0402(19) Uani 1 1 d . . .
C230 C 1.2277(2) 0.9183(3) -0.5012(2) 0.0370(18) Uani 1 1 d . . .
H23B H 1.2514 0.9060 -0.5158 0.044 Uiso 1 1 calc R . .
C231 C 1.2416(2) 0.9625(3) -0.4536(2) 0.0406(19) Uani 1 1 d . . .
C232 C 1.1298(2) 0.8200(4) -0.6045(2) 0.050(2) Uani 1 1 d . . .
H23D H 1.1049 0.8243 -0.5904 0.060 Uiso 1 1 calc R A .
C233 C 1.1219(2) 0.7792(3) -0.6569(2) 0.046(2) Uani 1 1 d . A .
C234 C 1.0773(3) 0.7428(4) -0.6860(3) 0.071(3) Uani 1 1 d . . .
H23A H 1.0525 0.7423 -0.6716 0.085 Uiso 1 1 calc R A .
C235 C 1.0714(3) 0.7079(4) -0.7363(3) 0.066(3) Uani 1 1 d . . .
H23G H 1.0423 0.6837 -0.7564 0.079 Uiso 1 1 calc R . .
C236 C 1.1076(3) 0.7089(3) -0.7562(2) 0.050(2) Uani 1 1 d . . .
H23H H 1.1039 0.6848 -0.7899 0.060 Uiso 1 1 calc R A .
C237 C 1.1518(2) 0.7470(3) -0.7258(2) 0.048(2) Uani 1 1 d . A .
H23I H 1.1768 0.7475 -0.7399 0.058 Uiso 1 1 calc R . .
C241 C 1.4086(3) 1.0521(4) -0.3203(3) 0.063(3) Uani 1 1 d . . .
H24A H 1.4068 1.0094 -0.3028 0.076 Uiso 1 1 calc R . .
C242 C 1.4511(3) 1.0949(4) -0.2947(3) 0.068(3) Uani 1 1 d . . .
H24B H 1.4774 1.0787 -0.2627 0.081 Uiso 1 1 calc R . .
C243 C 1.4531(3) 1.1593(4) -0.3172(3) 0.065(3) Uani 1 1 d . . .
H24C H 1.4802 1.1889 -0.3009 0.077 Uiso 1 1 calc R . .
C244 C 1.4127(2) 1.1797(3) -0.3661(2) 0.052(2) Uani 1 1 d . . .
H24D H 1.4129 1.2235 -0.3830 0.063 Uiso 1 1 calc R . .
C245 C 1.3720(2) 1.1350(3) -0.3898(2) 0.042(2) Uani 1 1 d . . .
C246 C 1.3278(2) 1.1504(3) -0.4413(2) 0.0351(18) Uani 1 1 d . . .
C247 C 1.3216(2) 1.2147(3) -0.4707(2) 0.042(2) Uani 1 1 d . . .
H24E H 1.3458 1.2494 -0.4573 0.051 Uiso 1 1 calc R . .
C248 C 1.2808(2) 1.2275(3) -0.5183(2) 0.045(2) Uani 1 1 d . . .
H24F H 1.2771 1.2706 -0.5374 0.054 Uiso 1 1 calc R . .
C249 C 1.2441(2) 1.1752(3) -0.5387(2) 0.0334(17) Uani 1 1 d . . .
C250 C 1.2492(2) 1.1137(3) -0.5089(2) 0.0321(17) Uani 1 1 d . . .
H25A H 1.2238 1.0806 -0.5219 0.039 Uiso 1 1 calc R . .
C251 C 1.2914(2) 1.0974(3) -0.4589(2) 0.0369(18) Uani 1 1 d . . .
C252 C 1.1898(2) 1.2382(3) -0.6196(2) 0.049(2) Uani 1 1 d . . .
H25C H 1.2095 1.2781 -0.6071 0.059 Uiso 1 1 calc R A .
C253 C 1.1461(2) 1.2398(4) -0.6738(2) 0.050(2) Uani 1 1 d . A .
C254 C 1.1309(3) 1.3024(4) -0.7038(3) 0.062(3) Uani 1 1 d . . .
H25D H 1.1473 1.3448 -0.6899 0.074 Uiso 1 1 calc R A .
C255 C 1.0899(3) 1.3000(4) -0.7557(3) 0.069(3) Uani 1 1 d . . .
H25E H 1.0793 1.3404 -0.7783 0.083 Uiso 1 1 calc R . .
C256 C 1.0666(3) 1.2387(4) -0.7720(3) 0.057(2) Uani 1 1 d . . .
H25F H 1.0391 1.2362 -0.8062 0.068 Uiso 1 1 calc R A .
C257 C 1.0826(2) 1.1791(4) -0.7389(2) 0.050(2) Uani 1 1 d . A .
H25G H 1.0648 1.1373 -0.7509 0.060 Uiso 1 1 calc R . .
S1 S 1.23254(11) 0.99702(15) -0.62961(17) 0.0545(10) Uani 0.50 1 d PU A 1
O1 O 1.2082(3) 1.0637(4) -0.6449(3) 0.045(3) Uani 0.50 1 d P A 1
O2 O 1.2750(3) 0.9896(4) -0.6452(3) 0.036(2) Uani 0.50 1 d P A 1
O3 O 1.2005(3) 0.9330(4) -0.6407(3) 0.049(3) Uani 0.50 1 d P A 1
S1' S 1.2215(6) 0.9882(8) -0.6444(6) 0.299(5) Uani 0.50 1 d PU A 2
O1' O 1.1873(3) 1.0093(4) -0.6221(3) 0.040(2) Uani 0.50 1 d P A 2
O2' O 1.2618(3) 1.0530(4) -0.6235(3) 0.038(2) Uani 0.50 1 d P A 2
O3' O 1.2512(3) 0.9288(4) -0.6186(3) 0.036(2) Uani 0.50 1 d P A 2
B1 B 0.4471(4) 0.7594(5) -0.1221(3) 0.072(3) Uani 1 1 d . . .
F11 F 0.4272(3) 0.7300(4) -0.1695(3) 0.225(5) Uani 1 1 d . . .
F12 F 0.4129(2) 0.8158(4) -0.1356(3) 0.170(3) Uani 1 1 d . . .
F13 F 0.4899(2) 0.7858(3) -0.1134(3) 0.163(3) Uani 1 1 d . . .
F14 F 0.4468(2) 0.7290(4) -0.0753(2) 0.158(3) Uani 1 1 d . . .
B2 B 1.4312(4) 0.8690(5) -0.8607(4) 0.077(4) Uani 1 1 d . . .
F21 F 1.38556(19) 0.8831(3) -0.8769(2) 0.179(3) Uani 1 1 d . . .
F22 F 1.4632(2) 0.9216(3) -0.8500(2) 0.117(2) Uani 1 1 d . . .
F23 F 1.4483(2) 0.8379(3) -0.8042(2) 0.123(2) Uani 1 1 d . . .
F24 F 1.44016(16) 0.8182(2) -0.89550(17) 0.0878(17) Uani 1 1 d . . .
B3 B 0.9979(3) 0.8449(4) 0.4043(3) 0.051(2) Uani 1 1 d . . .
F31 F 1.01377(18) 0.7753(2) 0.40574(17) 0.0907(18) Uani 1 1 d . . .
F32 F 1.00629(16) 0.8763(2) 0.35925(16) 0.0891(16) Uani 1 1 d . . .
F33 F 1.02362(16) 0.8766(3) 0.45426(15) 0.0911(17) Uani 1 1 d . . .
F34 F 0.94823(14) 0.8443(2) 0.39376(16) 0.0719(14) Uani 1 1 d . . .
B4 B 0.7503(4) 0.9176(5) 0.1238(4) 0.083(3) Uani 1 1 d . . .
F41 F 0.7384(2) 0.8618(3) 0.1489(2) 0.137(2) Uani 1 1 d . B .
F42 F 0.7859(2) 0.9049(3) 0.1050(2) 0.133(2) Uani 1 1 d . B .
F43 F 0.7075(6) 0.8989(8) 0.0643(6) 0.212(8) Uani 0.50 1 d P B 1
F44 F 0.7360(5) 0.9751(6) 0.1375(6) 0.190(5) Uani 0.50 1 d P B 1
F44' F 0.7826(5) 0.9498(7) 0.1755(4) 0.125(5) Uani 0.50 1 d P B 2
F43' F 0.7221(5) 0.9607(8) 0.0869(5) 0.155(6) Uani 0.50 1 d P B 2
C301 C 0.8939(4) 0.8315(5) 0.0705(4) 0.148(5) Uani 1 1 d . . .
H30J H 0.9055 0.8793 0.0789 0.221 Uiso 1 1 calc R . .
H30K H 0.8640 0.8261 0.0771 0.221 Uiso 1 1 calc R . .
H30L H 0.8877 0.8209 0.0310 0.221 Uiso 1 1 calc R . .
C302 C 0.9325(3) 0.7811(5) 0.1090(3) 0.099(3) Uani 1 1 d . . .
N301 N 0.9616(3) 0.7465(5) 0.1370(3) 0.139(4) Uani 1 1 d . . .
N302 N 0.6415(3) 0.7656(5) 0.2384(3) 0.136(4) Uani 1 1 d . . .
C303 C 0.7783(3) 0.7748(4) -0.0858(3) 0.081(3) Uani 1 1 d . . .
C304 C 0.7287(3) 0.7998(5) -0.1299(3) 0.084(3) Uani 1 1 d . . .
H30G H 0.7311 0.8052 -0.1667 0.126 Uiso 1 1 calc R . .
H30H H 0.7202 0.8445 -0.1180 0.126 Uiso 1 1 calc R . .
H30I H 0.7038 0.7655 -0.1327 0.126 Uiso 1 1 calc R . .
N303 N 0.8135(3) 0.7568(4) -0.0509(3) 0.134(3) Uani 1 1 d . . .
C305 C 0.5538(5) 0.8033(10) 0.1720(5) 0.273(8) Uani 1 1 d U . .
H30A H 0.5343 0.7612 0.1592 0.410 Uiso 1 1 calc R . .
H30B H 0.5542 0.8290 0.1393 0.410 Uiso 1 1 calc R . .
H30C H 0.5398 0.8324 0.1931 0.410 Uiso 1 1 calc R . .
C306 C 0.6072(4) 0.7826(9) 0.2112(4) 0.221(6) Uani 1 1 d U . .
N304 N 0.8324(3) 0.1667(4) 0.0460(3) 0.123(3) Uani 1 1 d U . .
C307 C 0.8089(4) 0.0837(5) 0.1069(4) 0.153(5) Uani 1 1 d U . .
H30D H 0.8348 0.0512 0.1270 0.229 Uiso 1 1 calc R . .
H30E H 0.7803 0.0578 0.0830 0.229 Uiso 1 1 calc R . .
H30F H 0.8008 0.1114 0.1342 0.229 Uiso 1 1 calc R . .
C308 C 0.8242(4) 0.1285(4) 0.0729(3) 0.089(3) Uani 1 1 d U . .
N305 N 1.3772(4) 1.1317(5) -0.8945(3) 0.146(4) Uani 1 1 d U . .
C309 C 1.4098(5) 1.0551(8) -0.9547(5) 0.223(6) Uani 1 1 d U . .
H30M H 1.3960 1.0719 -0.9936 0.335 Uiso 1 1 calc R . .
H30N H 1.3986 1.0077 -0.9530 0.335 Uiso 1 1 calc R . .
H30O H 1.4451 1.0555 -0.9414 0.335 Uiso 1 1 calc R . .
C310 C 1.3934(4) 1.1035(6) -0.9164(4) 0.134(4) Uani 1 1 d U . .
N306 N 1.4819(4) 0.9193(6) -0.2154(4) 0.255(6) Uiso 1 1 d DU . .
C311 C 1.5113(4) 0.8660(7) -0.2871(4) 0.228(7) Uiso 1 1 d DU . .
H31A H 1.5239 0.8190 -0.2866 0.341 Uiso 1 1 calc R . .
H31B H 1.5358 0.9000 -0.2863 0.341 Uiso 1 1 calc R . .
H31C H 1.4824 0.8724 -0.3214 0.341 Uiso 1 1 calc R . .
C312 C 1.4988(4) 0.8759(6) -0.2377(4) 0.166(4) Uiso 1 1 d DU . .
O1W O 1.5057(6) 0.9296(9) -0.3839(6) 0.165(4) Uiso 0.50 1 d PU C 1
C414 C 0.98899(19) 1.0872(5) 0.1325(3) 0.078(5) Uiso 0.50 1 d PDU D 2
H41A H 0.9938 1.0593 0.1031 0.117 Uiso 0.50 1 calc PR D 2
H41B H 1.0199 1.0926 0.1643 0.117 Uiso 0.50 1 calc PR D 2
H41C H 0.9764 1.1330 0.1173 0.117 Uiso 0.50 1 calc PR D 2
C413 C 0.9532(2) 1.0510(7) 0.1521(2) 0.173(3) Uiso 0.50 1 d PDU D 2
H41D H 0.9226 1.0704 0.1250 0.207 Uiso 0.50 1 calc PR D 2
H41H H 0.9544 1.0035 0.1381 0.207 Uiso 0.50 1 calc PR D 2
C411 C 0.88813(19) 1.0074(9) 0.2656(3) 0.125(6) Uiso 0.50 1 d PDU D 2
H41E H 0.9028 0.9905 0.3044 0.188 Uiso 0.50 1 calc PR D 2
H41F H 0.8621 0.9759 0.2435 0.188 Uiso 0.50 1 calc PR D 2
H41G H 0.8749 1.0540 0.2654 0.188 Uiso 0.50 1 calc PR D 2
C412 C 0.9260(2) 1.0103(7) 0.2402(2) 0.159(3) Uiso 0.50 1 d PDU D 2
H41I H 0.9544 1.0244 0.2737 0.191 Uiso 0.50 1 calc PR D 2
H41J H 0.9309 0.9600 0.2363 0.191 Uiso 0.50 1 calc PR D 2
O410 O 0.93974(17) 1.0363(6) 0.1976(2) 0.172(3) Uiso 0.50 1 d PDU D 2
O4W O 0.9511(6) 1.0468(9) 0.0979(7) 0.162(3) Uiso 0.50 1 d PU E 1
O400 O 1.2189(4) 0.8130(4) -0.2986(2) 0.108(3) Uiso 0.50 1 d PDU . .
C401 C 1.2544(5) 0.8903(6) -0.2125(3) 0.056(4) Uiso 0.50 1 d PDU . .
H40A H 1.2581 0.9402 -0.2048 0.084 Uiso 0.50 1 calc PR . .
H40B H 1.2862 0.8692 -0.2031 0.084 Uiso 0.50 1 calc PR . .
H40C H 1.2382 0.8690 -0.1897 0.084 Uiso 0.50 1 calc PR . .
C402 C 1.2257(7) 0.8793(5) -0.2715(4) 0.119(4) Uiso 0.50 1 d PDU . .
H40D H 1.1930 0.8973 -0.2781 0.143 Uiso 0.50 1 calc PR . .
H40E H 1.2393 0.9102 -0.2926 0.143 Uiso 0.50 1 calc PR . .
C403 C 1.2027(4) 0.7957(6) -0.3547(3) 0.076(3) Uiso 0.50 1 d PDU . .
H40I H 1.1818 0.8351 -0.3743 0.091 Uiso 0.50 1 calc PR . .
H40J H 1.1805 0.7562 -0.3586 0.091 Uiso 0.50 1 calc PR . .
C404 C 1.2276(3) 0.7783(5) -0.3888(3) 0.027(3) Uiso 0.50 1 d PDU . .
H40F H 1.2053 0.7571 -0.4237 0.041 Uiso 0.50 1 calc PR . .
H40G H 1.2534 0.7454 -0.3689 0.041 Uiso 0.50 1 calc PR . .
H40H H 1.2417 0.8203 -0.3978 0.041 Uiso 0.50 1 calc PR . .
O2W O 1.4785(5) 0.8907(8) -0.9888(5) 0.128(5) Uiso 0.50 1 d P F 1
O3W O 1.4381(6) 1.0621(9) -0.0747(6) 0.159(6) Uiso 0.50 1 d P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C111 2.002(5) . ?
Ir1 C151 2.023(6) . ?
Ir1 C131 2.025(5) . ?
Ir1 N14 2.125(6) . ?
Ir1 N11 2.128(4) . ?
Ir1 N17 2.131(4) . ?
Ir2 C211 2.009(7) . ?
Ir2 C251 2.014(5) . ?
Ir2 C231 2.021(6) . ?
Ir2 N26 2.127(5) . ?
Ir2 N20 2.130(4) . ?
Ir2 N23 2.130(6) . ?
Zn1 O1' 1.917(8) . ?
Zn1 O1 1.930(9) . ?
Zn1 N19 2.061(6) . ?
Zn1 N28 2.074(5) . ?
Zn1 N27 2.180(5) . ?
Zn1 N18 2.189(5) . ?
Zn2 O2 1.905(8) . ?
Zn2 O2' 1.984(9) . ?
Zn2 N13 2.049(4) . ?
Zn2 N22 2.055(6) . ?
Zn2 N21 2.173(4) . ?
Zn2 N12 2.177(4) . ?
Zn3 O3 1.859(8) . ?
Zn3 O3' 1.915(7) . ?
Zn3 N16 2.055(5) . ?
Zn3 N25 2.064(4) . ?
Zn3 N15 2.187(5) . ?
Zn3 N24 2.192(5) . ?
N11 C101 1.305(6) . ?
N11 C105 1.363(7) . ?
N12 C112 1.271(7) . ?
N12 C109 1.420(6) . ?
N13 C117 1.316(7) . ?
N13 C113 1.339(7) . ?
N14 C121 1.340(7) . ?
N14 C125 1.361(7) . ?
N15 C132 1.245(7) . ?
N15 C129 1.408(7) . ?
N16 C137 1.344(8) . ?
N16 C133 1.347(9) . ?
N17 C141 1.369(7) . ?
N17 C145 1.399(8) . ?
N18 C152 1.278(10) . ?
N18 C149 1.443(7) . ?
N19 C153 1.327(9) . ?
N19 C157 1.360(7) . ?
N20 C201 1.334(8) . ?
N20 C205 1.355(8) . ?
N21 C212 1.284(8) . ?
N21 C209 1.413(7) . ?
N22 C213 1.323(8) . ?
N22 C217 1.331(8) . ?
N23 C225 1.339(8) . ?
N23 C221 1.349(7) . ?
N24 C232 1.273(8) . ?
N24 C229 1.437(7) . ?
N25 C237 1.331(7) . ?
N25 C233 1.348(9) . ?
N26 C241 1.310(7) . ?
N26 C245 1.348(7) . ?
N27 C252 1.294(7) . ?
N27 C249 1.428(6) . ?
N28 C257 1.320(7) . ?
N28 C253 1.340(8) . ?
C101 C102 1.368(9) . ?
C102 C103 1.362(9) . ?
C103 C104 1.373(8) . ?
C104 C105 1.401(8) . ?
C105 C106 1.514(7) . ?
C106 C107 1.388(8) . ?
C106 C111 1.416(7) . ?
C107 C108 1.377(7) . ?
C108 C109 1.402(8) . ?
C109 C110 1.379(7) . ?
C110 C111 1.429(6) . ?
C112 C113 1.504(7) . ?
C113 C114 1.367(8) . ?
C114 C115 1.329(8) . ?
C115 C116 1.338(10) . ?
C116 C117 1.405(9) . ?
C121 C122 1.373(10) . ?
C122 C123 1.397(10) . ?
C123 C124 1.346(9) . ?
C124 C125 1.400(9) . ?
C125 C126 1.484(8) . ?
C126 C127 1.385(8) . ?
C126 C131 1.385(9) . ?
C127 C128 1.403(8) . ?
C128 C129 1.394(9) . ?
C129 C130 1.414(7) . ?
C130 C131 1.421(7) . ?
C132 C133 1.479(8) . ?
C133 C134 1.357(9) . ?
C134 C135 1.389(10) . ?
C135 C136 1.345(11) . ?
C136 C137 1.405(9) . ?
C141 C142 1.354(8) . ?
C142 C143 1.377(10) . ?
C143 C144 1.429(9) . ?
C144 C145 1.388(8) . ?
C145 C146 1.463(8) . ?
C146 C147 1.391(9) . ?
C146 C151 1.396(8) . ?
C147 C148 1.362(9) . ?
C148 C149 1.406(8) . ?
C149 C150 1.392(9) . ?
C150 C151 1.395(8) . ?
C152 C153 1.474(10) . ?
C153 C154 1.432(12) . ?
C154 C155 1.409(11) . ?
C155 C156 1.378(11) . ?
C156 C157 1.389(11) . ?
C201 C202 1.407(9) . ?
C202 C203 1.380(11) . ?
C203 C204 1.326(10) . ?
C204 C205 1.363(8) . ?
C205 C206 1.495(8) . ?
C206 C211 1.383(8) . ?
C206 C207 1.386(9) . ?
C207 C208 1.383(9) . ?
C208 C209 1.390(8) . ?
C209 C210 1.399(9) . ?
C210 C211 1.417(8) . ?
C212 C213 1.468(9) . ?
C213 C214 1.408(10) . ?
C214 C215 1.389(9) . ?
C215 C216 1.376(10) . ?
C216 C217 1.387(10) . ?
C221 C222 1.373(11) . ?
C222 C223 1.425(11) . ?
C223 C224 1.406(10) . ?
C224 C225 1.386(10) . ?
C225 C226 1.481(8) . ?
C226 C227 1.390(9) . ?
C226 C231 1.399(10) . ?
C227 C228 1.364(9) . ?
C228 C229 1.391(10) . ?
C229 C230 1.389(8) . ?
C230 C231 1.388(8) . ?
C232 C233 1.466(9) . ?
C233 C234 1.411(9) . ?
C234 C235 1.378(10) . ?
C235 C236 1.334(11) . ?
C236 C237 1.426(9) . ?
C241 C242 1.417(10) . ?
C242 C243 1.352(10) . ?
C243 C244 1.400(8) . ?
C244 C245 1.396(9) . ?
C245 C246 1.472(7) . ?
C246 C247 1.398(8) . ?
C246 C251 1.406(8) . ?
C247 C248 1.353(7) . ?
C248 C249 1.406(8) . ?
C249 C250 1.358(8) . ?
C250 C251 1.425(7) . ?
C252 C253 1.475(8) . ?
C253 C254 1.381(9) . ?
C254 C255 1.401(8) . ?
C255 C256 1.327(10) . ?
C256 C257 1.373(9) . ?
S1 O1 1.427(8) . ?
S1 O2 1.449(9) . ?
S1 O3 1.491(9) . ?
S1' O1' 1.384(19) . ?
S1' O3' 1.416(16) . ?
S1' O2' 1.642(16) . ?
B1 F11 1.243(10) . ?
B1 F13 1.289(12) . ?
B1 F14 1.312(10) . ?
B1 F12 1.412(12) . ?
B2 F21 1.270(12) . ?
B2 F22 1.323(11) . ?
B2 F24 1.389(11) . ?
B2 F23 1.440(10) . ?
B3 F33 1.336(8) . ?
B3 F34 1.380(9) . ?
B3 F32 1.381(9) . ?
B3 F31 1.389(9) . ?
B4 F44 1.257(15) . ?
B4 F43' 1.275(15) . ?
B4 F42 1.324(13) . ?
B4 F41 1.340(12) . ?
B4 F44' 1.422(13) . ?
B4 F43 1.587(15) . ?
C301 C302 1.513(13) . ?
C302 N301 1.093(12) . ?
N302 C306 1.030(13) . ?
C303 N303 1.123(10) . ?
C303 C304 1.531(10) . ?
C305 C306 1.550(16) . ?
N304 C308 1.076(11) . ?
C307 C308 1.395(14) . ?
N305 C310 1.005(15) . ?
C309 C310 1.532(18) . ?
N306 C312 1.201(13) . ?
C311 C312 1.435(12) . ?
C414 C413 1.485(7) . ?
C413 O410 1.374(6) . ?
C411 C412 1.480(6) . ?
C412 O410 1.371(6) . ?
O400 C403 1.345(8) . ?
O400 C402 1.403(9) . ?
C401 C402 1.415(9) . ?
C403 C404 1.364(10) . ?

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
C111 Ir1 C151 94.7(2) . . ?
C111 Ir1 C131 95.62(19) . . ?
C151 Ir1 C131 95.5(2) . . ?
C111 Ir1 N14 90.8(2) . . ?
C151 Ir1 N14 172.3(2) . . ?
C131 Ir1 N14 78.7(2) . . ?
C111 Ir1 N11 80.44(18) . . ?
C151 Ir1 N11 91.5(2) . . ?
C131 Ir1 N11 172.2(2) . . ?
N14 Ir1 N11 94.58(18) . . ?
C111 Ir1 N17 172.4(2) . . ?
C151 Ir1 N17 78.7(2) . . ?
C131 Ir1 N17 88.95(18) . . ?
N14 Ir1 N17 96.03(19) . . ?
N11 Ir1 N17 95.71(16) . . ?
C211 Ir2 C251 96.0(2) . . ?
C211 Ir2 C231 94.3(2) . . ?
C251 Ir2 C231 94.5(2) . . ?
C211 Ir2 N26 90.8(2) . . ?
C251 Ir2 N26 79.31(19) . . ?
C231 Ir2 N26 172.4(2) . . ?
C211 Ir2 N20 79.0(2) . . ?
C251 Ir2 N20 172.7(2) . . ?
C231 Ir2 N20 91.1(2) . . ?
N26 Ir2 N20 95.41(17) . . ?
C211 Ir2 N23 171.6(2) . . ?
C251 Ir2 N23 89.8(2) . . ?
C231 Ir2 N23 79.1(2) . . ?
N26 Ir2 N23 96.30(19) . . ?
N20 Ir2 N23 95.80(19) . . ?
O1' Zn1 O1 43.5(3) . . ?
O1' Zn1 N19 107.7(3) . . ?
O1 Zn1 N19 145.8(3) . . ?
O1' Zn1 N28 142.7(3) . . ?
O1 Zn1 N28 105.5(3) . . ?
N19 Zn1 N28 107.6(2) . . ?
O1' Zn1 N27 108.0(3) . . ?
O1 Zn1 N27 80.5(3) . . ?
N19 Zn1 N27 97.41(19) . . ?
N28 Zn1 N27 78.94(17) . . ?
O1' Zn1 N18 80.1(3) . . ?
O1 Zn1 N18 106.5(3) . . ?
N19 Zn1 N18 79.1(2) . . ?
N28 Zn1 N18 95.00(18) . . ?
N27 Zn1 N18 171.87(19) . . ?
O2 Zn2 O2' 43.0(3) . . ?
O2 Zn2 N13 145.9(3) . . ?
O2' Zn2 N13 107.7(3) . . ?
O2 Zn2 N22 104.5(3) . . ?
O2' Zn2 N22 141.9(2) . . ?
N13 Zn2 N22 108.6(2) . . ?
O2 Zn2 N21 79.5(2) . . ?
O2' Zn2 N21 106.5(3) . . ?
N13 Zn2 N21 98.87(17) . . ?
N22 Zn2 N21 78.89(19) . . ?
O2 Zn2 N12 105.2(2) . . ?
O2' Zn2 N12 79.4(3) . . ?
N13 Zn2 N12 79.41(16) . . ?
N22 Zn2 N12 96.22(19) . . ?
N21 Zn2 N12 174.1(2) . . ?
O3 Zn3 O3' 42.8(3) . . ?
O3 Zn3 N16 144.8(3) . . ?
O3' Zn3 N16 106.7(2) . . ?
O3 Zn3 N25 104.7(3) . . ?
O3' Zn3 N25 143.4(2) . . ?
N16 Zn3 N25 109.01(19) . . ?
O3 Zn3 N15 107.6(3) . . ?
O3' Zn3 N15 82.5(3) . . ?
N16 Zn3 N15 78.24(19) . . ?
N25 Zn3 N15 97.25(19) . . ?
O3 Zn3 N24 78.7(3) . . ?
O3' Zn3 N24 104.2(3) . . ?
N16 Zn3 N24 98.2(2) . . ?
N25 Zn3 N24 78.29(19) . . ?
N15 Zn3 N24 173.17(18) . . ?
C101 N11 C105 117.7(5) . . ?
C101 N11 Ir1 128.4(4) . . ?
C105 N11 Ir1 113.9(3) . . ?
C112 N12 C109 122.1(5) . . ?
C112 N12 Zn2 110.3(3) . . ?
C109 N12 Zn2 126.7(4) . . ?
C117 N13 C113 115.7(5) . . ?
C117 N13 Zn2 128.9(4) . . ?
C113 N13 Zn2 115.2(3) . . ?
C121 N14 C125 118.3(6) . . ?
C121 N14 Ir1 126.2(4) . . ?
C125 N14 Ir1 115.3(4) . . ?
C132 N15 C129 122.4(6) . . ?
C132 N15 Zn3 110.7(4) . . ?
C129 N15 Zn3 126.7(4) . . ?
C137 N16 C133 117.4(5) . . ?
C137 N16 Zn3 126.8(5) . . ?
C133 N16 Zn3 115.6(4) . . ?
C141 N17 C145 119.6(5) . . ?
C141 N17 Ir1 125.6(4) . . ?
C145 N17 Ir1 114.7(3) . . ?
C152 N18 C149 121.3(5) . . ?
C152 N18 Zn1 111.0(4) . . ?
C149 N18 Zn1 127.4(4) . . ?
C153 N19 C157 119.9(6) . . ?
C153 N19 Zn1 113.1(4) . . ?
C157 N19 Zn1 126.9(5) . . ?
C201 N20 C205 119.4(5) . . ?
C201 N20 Ir2 124.9(4) . . ?
C205 N20 Ir2 115.6(4) . . ?
C212 N21 C209 123.4(5) . . ?
C212 N21 Zn2 110.5(4) . . ?
C209 N21 Zn2 125.5(4) . . ?
C213 N22 C217 118.9(6) . . ?
C213 N22 Zn2 114.6(4) . . ?
C217 N22 Zn2 126.5(5) . . ?
C225 N23 C221 121.0(6) . . ?
C225 N23 Ir2 115.2(4) . . ?
C221 N23 Ir2 123.8(5) . . ?
C232 N24 C229 120.6(6) . . ?
C232 N24 Zn3 111.7(4) . . ?
C229 N24 Zn3 127.2(4) . . ?
C237 N25 C233 118.6(5) . . ?
C237 N25 Zn3 127.1(5) . . ?
C233 N25 Zn3 114.3(4) . . ?
C241 N26 C245 118.8(5) . . ?
C241 N26 Ir2 125.9(4) . . ?
C245 N26 Ir2 115.2(3) . . ?
C252 N27 C249 121.0(5) . . ?
C252 N27 Zn1 111.0(3) . . ?
C249 N27 Zn1 127.4(4) . . ?
C257 N28 C253 117.0(5) . . ?
C257 N28 Zn1 128.4(4) . . ?
C253 N28 Zn1 114.3(4) . . ?
N11 C101 C102 123.2(6) . . ?
C103 C102 C101 120.3(6) . . ?
C102 C103 C104 118.5(6) . . ?
C103 C104 C105 118.4(6) . . ?
N11 C105 C104 121.9(5) . . ?
N11 C105 C106 115.0(5) . . ?
C104 C105 C106 123.2(5) . . ?
C107 C106 C111 123.3(5) . . ?
C107 C106 C105 122.6(5) . . ?
C111 C106 C105 114.1(5) . . ?
C108 C107 C106 120.5(5) . . ?
C107 C108 C109 118.6(5) . . ?
C110 C109 C108 120.9(5) . . ?
C110 C109 N12 115.7(5) . . ?
C108 C109 N12 123.4(5) . . ?
C109 C110 C111 122.3(5) . . ?
C106 C111 C110 114.4(4) . . ?
C106 C111 Ir1 116.5(3) . . ?
C110 C111 Ir1 129.1(4) . . ?
N12 C112 C113 120.0(5) . . ?
N13 C113 C114 123.1(5) . . ?
N13 C113 C112 114.4(5) . . ?
C114 C113 C112 122.4(5) . . ?
C115 C114 C113 120.3(6) . . ?
C114 C115 C116 119.0(6) . . ?
C115 C116 C117 118.7(6) . . ?
N13 C117 C116 123.2(6) . . ?
N14 C121 C122 122.4(6) . . ?
C121 C122 C123 118.8(6) . . ?
C124 C123 C122 119.6(7) . . ?
C123 C124 C125 119.3(6) . . ?
N14 C125 C124 121.3(5) . . ?
N14 C125 C126 113.6(5) . . ?
C124 C125 C126 125.1(5) . . ?
C127 C126 C131 122.5(5) . . ?
C127 C126 C125 121.6(6) . . ?
C131 C126 C125 115.8(5) . . ?
C126 C127 C128 119.4(6) . . ?
C129 C128 C127 120.6(5) . . ?
C128 C129 N15 124.4(5) . . ?
C128 C129 C130 118.7(5) . . ?
N15 C129 C130 116.7(6) . . ?
C129 C130 C131 121.1(6) . . ?
C126 C131 C130 117.5(5) . . ?
C126 C131 Ir1 116.5(4) . . ?
C130 C131 Ir1 125.9(4) . . ?
N15 C132 C133 121.7(6) . . ?
N16 C133 C134 123.2(6) . . ?
N16 C133 C132 113.6(5) . . ?
C134 C133 C132 123.2(7) . . ?
C133 C134 C135 119.9(8) . . ?
C136 C135 C134 117.5(7) . . ?
C135 C136 C137 120.9(6) . . ?
N16 C137 C136 121.0(7) . . ?
C142 C141 N17 121.7(6) . . ?
C141 C142 C143 119.8(6) . . ?
C142 C143 C144 120.9(6) . . ?
C145 C144 C143 117.2(6) . . ?
C144 C145 N17 120.7(6) . . ?
C144 C145 C146 125.9(6) . . ?
N17 C145 C146 113.2(5) . . ?
C147 C146 C151 123.1(5) . . ?
C147 C146 C145 120.5(5) . . ?
C151 C146 C145 116.4(6) . . ?
C148 C147 C146 119.5(6) . . ?
C147 C148 C149 119.7(7) . . ?
C150 C149 C148 119.8(6) . . ?
C150 C149 N18 116.0(5) . . ?
C148 C149 N18 123.9(6) . . ?
C149 C150 C151 121.7(5) . . ?
C150 C151 C146 116.1(6) . . ?
C150 C151 Ir1 127.1(4) . . ?
C146 C151 Ir1 116.8(4) . . ?
N18 C152 C153 118.1(7) . . ?
N19 C153 C154 122.3(7) . . ?
N19 C153 C152 118.4(7) . . ?
C154 C153 C152 119.3(7) . . ?
C155 C154 C153 117.8(8) . . ?
C156 C155 C154 117.9(8) . . ?
C155 C156 C157 122.0(7) . . ?
N19 C157 C156 120.1(6) . . ?
N20 C201 C202 120.7(7) . . ?
C203 C202 C201 117.9(7) . . ?
C204 C203 C202 120.5(6) . . ?
C203 C204 C205 120.4(7) . . ?
N20 C205 C204 121.1(6) . . ?
N20 C205 C206 112.5(5) . . ?
C204 C205 C206 126.3(6) . . ?
C211 C206 C207 122.2(6) . . ?
C211 C206 C205 116.6(6) . . ?
C207 C206 C205 121.3(5) . . ?
C208 C207 C206 121.3(6) . . ?
C207 C208 C209 118.7(6) . . ?
C208 C209 C210 119.6(6) . . ?
C208 C209 N21 124.4(6) . . ?
C210 C209 N21 116.0(5) . . ?
C209 C210 C211 122.2(5) . . ?
C206 C211 C210 116.0(6) . . ?
C206 C211 Ir2 116.3(5) . . ?
C210 C211 Ir2 127.7(4) . . ?
N21 C212 C213 119.4(6) . . ?
N22 C213 C214 123.4(6) . . ?
N22 C213 C212 116.4(6) . . ?
C214 C213 C212 120.0(6) . . ?
C215 C214 C213 116.8(6) . . ?
C216 C215 C214 119.5(7) . . ?
C215 C216 C217 119.5(6) . . ?
N22 C217 C216 121.8(6) . . ?
N23 C221 C222 123.6(7) . . ?
C221 C222 C223 115.9(6) . . ?
C224 C223 C222 119.8(8) . . ?
C225 C224 C223 119.6(7) . . ?
N23 C225 C224 119.8(6) . . ?
N23 C225 C226 114.1(6) . . ?
C224 C225 C226 126.1(6) . . ?
C227 C226 C231 121.3(6) . . ?
C227 C226 C225 122.5(6) . . ?
C231 C226 C225 116.2(5) . . ?
C228 C227 C226 121.6(7) . . ?
C227 C228 C229 118.8(6) . . ?
C230 C229 C228 119.2(5) . . ?
C230 C229 N24 116.3(6) . . ?
C228 C229 N24 124.3(5) . . ?
C231 C230 C229 123.3(6) . . ?
C230 C231 C226 115.8(6) . . ?
C230 C231 Ir2 128.8(5) . . ?
C226 C231 Ir2 115.3(4) . . ?
N24 C232 C233 118.7(7) . . ?
N25 C233 C234 121.8(6) . . ?
N25 C233 C232 116.7(5) . . ?
C234 C233 C232 121.4(7) . . ?
C235 C234 C233 118.6(8) . . ?
C236 C235 C234 119.9(7) . . ?
C235 C236 C237 119.8(6) . . ?
N25 C237 C236 121.3(7) . . ?
N26 C241 C242 122.9(6) . . ?
C243 C242 C241 119.5(6) . . ?
C242 C243 C244 117.3(6) . . ?
C245 C244 C243 120.6(6) . . ?
N26 C245 C244 120.6(5) . . ?
N26 C245 C246 113.8(5) . . ?
C244 C245 C246 125.5(6) . . ?
C247 C246 C251 121.4(5) . . ?
C247 C246 C245 122.1(5) . . ?
C251 C246 C245 116.5(5) . . ?
C248 C247 C246 121.1(6) . . ?
C247 C248 C249 119.7(5) . . ?
C250 C249 C248 119.3(5) . . ?
C250 C249 N27 115.2(5) . . ?
C248 C249 N27 125.5(5) . . ?
C249 C250 C251 123.3(5) . . ?
C246 C251 C250 115.2(5) . . ?
C246 C251 Ir2 115.2(4) . . ?
C250 C251 Ir2 129.6(4) . . ?
N27 C252 C253 119.3(6) . . ?
N28 C253 C254 123.1(5) . . ?
N28 C253 C252 116.3(5) . . ?
C254 C253 C252 120.6(6) . . ?
C253 C254 C255 117.7(6) . . ?
C256 C255 C254 118.5(6) . . ?
C255 C256 C257 120.6(6) . . ?
N28 C257 C256 122.9(6) . . ?
O1 S1 O2 114.0(5) . . ?
O1 S1 O3 116.7(5) . . ?
O2 S1 O3 114.7(5) . . ?
S1 O1 Zn1 127.8(6) . . ?
S1 O2 Zn2 126.4(5) . . ?
S1 O3 Zn3 128.3(5) . . ?
O1' S1' O3' 117.3(12) . . ?
O1' S1' O2' 101.6(10) . . ?
O3' S1' O2' 101.6(9) . . ?
S1' O1' Zn1 130.1(8) . . ?
S1' O2' Zn2 126.4(8) . . ?
S1' O3' Zn3 117.7(8) . . ?
F11 B1 F13 114.0(10) . . ?
F11 B1 F14 120.3(9) . . ?
F13 B1 F14 110.8(7) . . ?
F11 B1 F12 94.2(7) . . ?
F13 B1 F12 107.9(8) . . ?
F14 B1 F12 107.4(9) . . ?
F21 B2 F22 119.2(8) . . ?
F21 B2 F24 111.9(7) . . ?
F22 B2 F24 110.7(9) . . ?
F21 B2 F23 109.4(9) . . ?
F22 B2 F23 98.7(6) . . ?
F24 B2 F23 105.3(7) . . ?
F33 B3 F34 111.2(7) . . ?
F33 B3 F32 111.6(6) . . ?
F34 B3 F32 110.6(5) . . ?
F33 B3 F31 109.6(6) . . ?
F34 B3 F31 108.4(6) . . ?
F32 B3 F31 105.3(6) . . ?
F44 B4 F43' 57.2(10) . . ?
F44 B4 F42 130.2(11) . . ?
F43' B4 F42 103.6(10) . . ?
F44 B4 F41 112.1(11) . . ?
F43' B4 F41 129.3(11) . . ?
F42 B4 F41 114.0(8) . . ?
F44 B4 F44' 63.7(9) . . ?
F43' B4 F44' 114.6(11) . . ?
F42 B4 F44' 93.5(9) . . ?
F41 B4 F44' 96.2(8) . . ?
F44 B4 F43 103.0(11) . . ?
F43' B4 F43 52.6(9) . . ?
F42 B4 F43 94.0(9) . . ?
F41 B4 F43 90.9(9) . . ?
F44' B4 F43 166.5(11) . . ?
N301 C302 C301 177.4(11) . . ?
N303 C303 C304 175.6(10) . . ?
N302 C306 C305 175.4(19) . . ?
N304 C308 C307 173.2(12) . . ?
N305 C310 C309 170.8(14) . . ?
N306 C312 C311 141.1(12) . . ?
O410 C413 C414 146.5(7) . . ?
O410 C412 C411 147.5(8) . . ?
C412 O410 C413 170.7(12) . . ?
C403 O400 C402 130.8(8) . . ?
O400 C402 C401 123.9(9) . . ?
O400 C403 C404 131.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.163
