#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:51:19 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181560 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/87/7118796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7118796
loop_
_publ_author_name
'Li, Xuezhao'
'Wu, Jinguo'
'He, Cheng'
'Zhang, Rong'
'Duan, Chunying'
_publ_section_title
;
 Multicomponent self-assembly of a pentanuclear Ir-Zn heterometal-organic
 polyhedron for carbon dioxide fixation and sulfite sequestration.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5104
_journal_page_last               5107
_journal_paper_doi               10.1039/c6cc00064a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C116 H98 B4 F17 Ir2 N25 O3 Zn3'
_chemical_formula_weight         2836.94
_chemical_name_systematic        Ir-Zn1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5050(11)
_cell_length_b                   19.1096(5)
_cell_length_c                   24.9760(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.24
_cell_volume                     13029.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.5560
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.399
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         22924
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1563P)²+20.9359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                14434
_reflns_number_total             22924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00064a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118795--7118797.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7118796
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'
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 . .
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'
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_3
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) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
