#------------------------------------------------------------------------------
#$Date: 2015-09-24 14:31:38 +0300 (Thu, 24 Sep 2015) $
#$Revision: 158283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117845.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_7117845
loop_
_publ_author_name
'Chaojie Xu'
'Aurelie Guenet'
'Nathalie Kyritsakas'
'Jean-Marc Planeix'
'Mir Wais Hosseini'
_publ_section_title
;
 Molecular tectonics: heterometallic (Ir,Cu) grid-type coordination
 networks based on cyclometallated Ir(III) chiral metallatectons
;
_journal_name_full               Chem.Commun.
_journal_page_first              14785
_journal_paper_doi               10.1039/C5cc06427A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C46 H30 Ir N6,2(C7 H8),H2 O'
_chemical_formula_sum            'C60 H48 Cl Ir N6 O'
_chemical_formula_weight         1096.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2008
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7712(7)
_cell_length_b                   12.3271(4)
_cell_length_c                   13.9638(4)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.05
_cell_volume                     5641.0(3)
_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, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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_unetI/netI     0.0737
_diffrn_reflns_laue_measured_fraction_full 0.972
_diffrn_reflns_laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       29
_diffrn_reflns_limit_k_max       -29
_diffrn_reflns_limit_k_min       19
_diffrn_reflns_limit_l_max       -19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15562
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.887
_exptl_transmission_factor_min   0.867
_platon_squeeze_details
;
;
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 5383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         15257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.812
_reflns_friedel_fraction_full    0.968
_reflns_friedel_fraction_max     0.913
_reflns_number_gt                13322
_reflns_number_total             15257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06427a2.cif.txt
_cod_data_source_block           lambda-Ir(ppy)2(1)Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_database_code               7117845
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9918(3) 0.0517(9) 0.1610(4) 0.140(4) Uani 1 1 d . . . . .
Ir1 Ir 0.85801(2) 0.46836(2) 0.53614(2) 0.02276(5) Uani 1 1 d . . . . .
N1 N 0.95940(16) 0.4116(5) -0.1838(3) 0.0526(14) Uani 1 1 d . . . . .
C1 C 0.94615(17) 0.3854(5) 0.0124(3) 0.0355(13) Uani 1 1 d . . . . .
C2 C 0.93238(19) 0.4749(6) -0.0357(4) 0.0533(15) Uani 1 1 d . . . . .
H2 H 0.9183 0.5307 -0.0023 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9392(2) 0.4837(7) -0.1338(4) 0.0590(19) Uani 1 1 d . . . . .
H3 H 0.9287 0.5453 -0.1663 0.071 Uiso 1 1 calc R U . . .
C4 C 0.97339(18) 0.3247(6) -0.1371(4) 0.0490(17) Uani 1 1 d . . . . .
H4 H 0.9883 0.2719 -0.1723 0.059 Uiso 1 1 calc R U . . .
C5 C 0.96735(17) 0.3073(5) -0.0394(5) 0.0455(14) Uani 1 1 d . . . . .
H5 H 0.9775 0.2437 -0.0091 0.055 Uiso 1 1 calc R U . . .
C6 C 0.93866(16) 0.3690(5) 0.1125(4) 0.0374(13) Uani 1 1 d . . . . .
C7 C 0.93205(17) 0.3520(5) 0.1948(4) 0.0366(13) Uani 1 1 d . . . . .
C8 C 0.92583(17) 0.3256(5) 0.2945(3) 0.0327(12) Uani 1 1 d . . . . .
C9 C 0.90071(16) 0.3895(4) 0.3501(3) 0.0291(11) Uani 1 1 d . . . . .
H9 H 0.8878 0.4504 0.3214 0.035 Uiso 1 1 calc R U . . .
N2 N 0.89375(13) 0.3691(3) 0.4431(3) 0.0255(9) Uani 1 1 d . . . . .
C10 C 0.91200(16) 0.2814(4) 0.4835(3) 0.0259(11) Uani 1 1 d . . . . .
C11 C 0.93680(17) 0.2132(5) 0.4319(4) 0.0360(13) Uani 1 1 d . . . . .
H11 H 0.9489 0.1520 0.4620 0.043 Uiso 1 1 calc R U . . .
C12 C 0.94402(17) 0.2337(5) 0.3370(4) 0.0349(13) Uani 1 1 d . . . . .
H12 H 0.9610 0.1868 0.3005 0.042 Uiso 1 1 calc R U . . .
C13 C 0.90270(16) 0.2638(4) 0.5867(3) 0.0263(11) Uani 1 1 d . . . . .
N3 N 0.87785(12) 0.3387(4) 0.6273(3) 0.0262(9) Uani 1 1 d . . . . .
C14 C 0.86692(15) 0.3238(4) 0.7194(3) 0.0291(12) Uani 1 1 d . . . . .
H14 H 0.8492 0.3757 0.7478 0.035 Uiso 1 1 calc R U . . .
C15 C 0.87981(17) 0.2380(5) 0.7751(3) 0.0315(12) Uani 1 1 d . . . . .
C16 C 0.90649(17) 0.1646(5) 0.7315(3) 0.0358(13) Uani 1 1 d . . . . .
H16 H 0.9169 0.1054 0.7675 0.043 Uiso 1 1 calc R U . . .
C17 C 0.91788(17) 0.1769(5) 0.6371(3) 0.0330(12) Uani 1 1 d . . . . .
H17 H 0.9358 0.1265 0.6075 0.040 Uiso 1 1 calc R U . . .
C18 C 0.86843(17) 0.2283(5) 0.8737(4) 0.0379(14) Uani 1 1 d . . . . .
C19 C 0.86128(18) 0.2158(4) 0.9563(4) 0.0403(12) Uani 1 1 d . . . . .
C20 C 0.85339(19) 0.2040(5) 1.0573(3) 0.0400(14) Uani 1 1 d . . . . .
C21 C 0.8733(2) 0.1283(6) 1.1130(4) 0.0512(17) Uani 1 1 d . . . . .
H21 H 0.8930 0.0813 1.0851 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8645(2) 0.1210(6) 1.2090(4) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.8779 0.0665 1.2454 0.071 Uiso 1 1 calc R U . . .
N4 N 0.83819(18) 0.1865(6) 1.2542(4) 0.0616(18) Uani 1 1 d . . . . .
C23 C 0.8195(2) 0.2583(8) 1.2010(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.8007 0.3055 1.2316 0.080 Uiso 1 1 calc R U . . .
C24 C 0.82533(19) 0.2706(6) 1.1022(4) 0.0518(17) Uani 1 1 d . . . . .
H24 H 0.8104 0.3232 1.0670 0.062 Uiso 1 1 calc R U . . .
N5 N 0.80289(13) 0.3912(4) 0.5181(3) 0.0275(9) Uani 1 1 d . . . . .
C25 C 0.79475(17) 0.3200(5) 0.4494(4) 0.0338(12) Uani 1 1 d . . . . .
H25 H 0.8161 0.2979 0.4077 0.041 Uiso 1 1 calc R U . . .
C26 C 0.75647(18) 0.2772(5) 0.4365(4) 0.0420(15) Uani 1 1 d . . . . .
H26 H 0.7514 0.2270 0.3862 0.050 Uiso 1 1 calc R U . . .
C27 C 0.72574(19) 0.3077(6) 0.4970(4) 0.0475(16) Uani 1 1 d . . . . .
H27 H 0.6990 0.2790 0.4894 0.057 Uiso 1 1 calc R U . . .
C28 C 0.73399(17) 0.3800(5) 0.5683(4) 0.0411(14) Uani 1 1 d . . . . .
H28 H 0.7129 0.4012 0.6112 0.049 Uiso 1 1 calc R U . . .
C29 C 0.77294(16) 0.4227(4) 0.5788(4) 0.0299(12) Uani 1 1 d . . . . .
C30 C 0.78550(16) 0.5047(4) 0.6495(3) 0.0289(12) Uani 1 1 d . . . . .
C31 C 0.76017(17) 0.5386(6) 0.7250(3) 0.0419(14) Uani 1 1 d . . . . .
H31 H 0.7336 0.5088 0.7327 0.050 Uiso 1 1 calc R U . . .
C32 C 0.77481(19) 0.6166(6) 0.7879(4) 0.0462(16) Uani 1 1 d . . . . .
H32 H 0.7582 0.6399 0.8397 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8128(2) 0.6602(5) 0.7762(4) 0.0475(17) Uani 1 1 d . . . . .
H33 H 0.8221 0.7146 0.8192 0.057 Uiso 1 1 calc R U . . .
C34 C 0.83846(19) 0.6256(5) 0.7009(4) 0.0383(13) Uani 1 1 d . . . . .
H34 H 0.8649 0.6562 0.6939 0.046 Uiso 1 1 calc R U . . .
C35 C 0.82510(15) 0.5464(4) 0.6365(3) 0.0256(11) Uani 1 1 d . . . . .
N6 N 0.90840(12) 0.5650(3) 0.5521(3) 0.0269(9) Uani 1 1 d . . . . .
C36 C 0.93837(15) 0.5480(5) 0.6179(3) 0.0328(12) Uani 1 1 d . . . . .
H36 H 0.9370 0.4853 0.6574 0.039 Uiso 1 1 calc R U . . .
C37 C 0.97033(16) 0.6180(5) 0.6292(4) 0.0360(13) Uani 1 1 d . . . . .
H37 H 0.9904 0.6056 0.6770 0.043 Uiso 1 1 calc R U . . .
C38 C 0.97283(18) 0.7078(5) 0.5692(4) 0.0423(15) Uani 1 1 d . . . . .
H38 H 0.9951 0.7568 0.5751 0.051 Uiso 1 1 calc R U . . .
C39 C 0.94279(17) 0.7260(5) 0.5005(4) 0.0359(13) Uani 1 1 d . . . . .
H39 H 0.9444 0.7871 0.4592 0.043 Uiso 1 1 calc R U . . .
C40 C 0.91018(16) 0.6529(4) 0.4931(3) 0.0269(11) Uani 1 1 d . . . . .
C41 C 0.87631(16) 0.6628(4) 0.4273(3) 0.0274(11) Uani 1 1 d . . . . .
C42 C 0.87357(18) 0.7435(5) 0.3567(4) 0.0352(13) Uani 1 1 d . . . . .
H42 H 0.8943 0.7972 0.3514 0.042 Uiso 1 1 calc R U . . .
C43 C 0.84056(18) 0.7445(5) 0.2949(4) 0.0388(14) Uani 1 1 d . . . . .
H43 H 0.8386 0.7981 0.2462 0.047 Uiso 1 1 calc R U . . .
C44 C 0.81061(18) 0.6668(5) 0.3049(4) 0.0369(14) Uani 1 1 d . . . . .
H44 H 0.7879 0.6684 0.2627 0.044 Uiso 1 1 calc R U . . .
C45 C 0.81247(16) 0.5870(5) 0.3739(3) 0.0330(12) Uani 1 1 d . . . . .
H45 H 0.7913 0.5347 0.3787 0.040 Uiso 1 1 calc R U . . .
C46 C 0.84574(14) 0.5831(4) 0.4372(3) 0.0236(11) Uani 1 1 d . . . . .
C47 C 0.8184(2) 0.0097(7) 0.6716(6) 0.064(2) Uani 1 1 d . . . . .
C48 C 0.8123(2) 0.0718(7) 0.5926(5) 0.062(2) Uani 1 1 d . . . . .
H48 H 0.7909 0.1237 0.5930 0.075 Uiso 1 1 calc R U . . .
C49 C 0.8365(3) 0.0618(7) 0.5109(6) 0.076(3) Uani 1 1 d . . . . .
H49 H 0.8316 0.1060 0.4563 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8679(3) -0.0143(7) 0.5109(7) 0.093(3) Uani 1 1 d . . . . .
H50 H 0.8847 -0.0243 0.4561 0.111 Uiso 1 1 calc R U . . .
C51 C 0.8741(3) -0.0755(8) 0.5939(9) 0.101(3) Uani 1 1 d . . . . .
H51 H 0.8960 -0.1259 0.5958 0.121 Uiso 1 1 calc R U . . .
C52 C 0.8496(3) -0.0649(7) 0.6721(8) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.8541 -0.1091 0.7269 0.099 Uiso 1 1 calc R U . . .
C53 C 0.7932(3) 0.0209(9) 0.7577(5) 0.096(3) Uani 1 1 d . . . . .
H53A H 0.8037 0.0805 0.7971 0.145 Uiso 1 1 calc R U . . .
H53B H 0.7941 -0.0467 0.7945 0.145 Uiso 1 1 calc R U . . .
H53C H 0.7650 0.0364 0.7391 0.145 Uiso 1 1 calc R U . . .
C54 C 0.7988(3) 0.6978(4) 0.0459(4) 0.086(3) Uani 1 1 d G . . . .
C55 C 0.8308(2) 0.7664(7) 0.0215(4) 0.115(4) Uani 1 1 d G . . . .
H55 H 0.8564 0.7370 0.0029 0.138 Uiso 1 1 calc R U . . .
C56 C 0.8254(2) 0.8782(7) 0.0243(4) 0.124(4) Uani 1 1 d G . . . .
H56 H 0.8473 0.9252 0.0077 0.149 Uiso 1 1 calc R U . . .
C57 C 0.7880(3) 0.9213(4) 0.0516(4) 0.114(4) Uani 1 1 d G . . . .
H57 H 0.7842 0.9977 0.0535 0.137 Uiso 1 1 calc R U . . .
C58 C 0.7560(2) 0.8526(7) 0.0760(4) 0.091(3) Uani 1 1 d G . . . .
H58 H 0.7304 0.8821 0.0946 0.109 Uiso 1 1 calc R U . . .
C59 C 0.7614(2) 0.7409(7) 0.0731(4) 0.096(3) Uani 1 1 d G . . . .
H59 H 0.7395 0.6939 0.0898 0.116 Uiso 1 1 calc R U . . .
C60 C 0.8080(4) 0.5755(9) 0.0433(8) 0.149(5) Uani 1 1 d . . . . .
H60A H 0.8150 0.5539 -0.0222 0.224 Uiso 1 1 calc R U . . .
H60B H 0.7839 0.5351 0.0645 0.224 Uiso 1 1 calc R U . . .
H60C H 0.8310 0.5594 0.0861 0.224 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.0000 0.5089(2) 0.0725(9) Uani 1 2 d S T P . .
Cl2 Cl 0.05239(17) 0.0608(5) 0.3258(5) 0.127(2) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C35 Ir1 C46 91.99(17) . .
C35 Ir1 N6 94.48(19) . .
C46 Ir1 N6 80.05(17) . .
C35 Ir1 N5 80.53(19) . .
C46 Ir1 N5 93.76(18) . .
N6 Ir1 N5 171.97(17) . .
C35 Ir1 N2 172.54(17) . .
C46 Ir1 N2 95.44(16) . .
N6 Ir1 N2 87.56(16) . .
N5 Ir1 N2 98.19(16) . .
C35 Ir1 N3 96.04(17) . .
C46 Ir1 N3 171.70(17) . .
N6 Ir1 N3 97.17(16) . .
N5 Ir1 N3 89.65(16) . .
N2 Ir1 N3 76.57(14) . .
C3 N1 C4 117.3(5) . .
C2 C1 C5 117.9(5) . .
C2 C1 C6 122.4(6) . .
C5 C1 C6 119.7(6) . .
C1 C2 C3 119.5(6) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
N1 C3 C2 123.6(7) . .
N1 C3 H3 118.2 . .
C2 C3 H3 118.2 . .
N1 C4 C5 123.5(6) . .
N1 C4 H4 118.2 . .
C5 C4 H4 118.2 . .
C1 C5 C4 118.2(6) . .
C1 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C7 C6 C1 177.8(7) . .
C6 C7 C8 176.4(7) . .
C9 C8 C12 118.3(5) . .
C9 C8 C7 119.9(5) . .
C12 C8 C7 121.8(5) . .
N2 C9 C8 122.6(5) . .
N2 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 N2 C10 118.4(4) . .
C9 N2 Ir1 125.1(4) . .
C10 N2 Ir1 116.5(3) . .
N2 C10 C11 122.1(4) . .
N2 C10 C13 115.3(5) . .
C11 C10 C13 122.6(5) . .
C12 C11 C10 119.8(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C8 118.8(5) . .
C11 C12 H12 120.6 . .
C8 C12 H12 120.6 . .
N3 C13 C17 122.3(4) . .
N3 C13 C10 115.4(5) . .
C17 C13 C10 122.3(5) . .
C14 N3 C13 117.8(4) . .
C14 N3 Ir1 126.0(3) . .
C13 N3 Ir1 116.2(3) . .
N3 C14 C15 124.1(5) . .
N3 C14 H14 117.9 . .
C15 C14 H14 117.9 . .
C14 C15 C16 116.2(4) . .
C14 C15 C18 121.8(5) . .
C16 C15 C18 121.8(5) . .
C17 C16 C15 121.0(5) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C13 C17 C16 118.5(5) . .
C13 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C19 C18 C15 175.5(7) . .
C18 C19 C20 178.0(7) . .
C24 C20 C21 117.4(5) . .
C24 C20 C19 120.2(6) . .
C21 C20 C19 122.4(6) . .
C22 C21 C20 119.7(7) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N4 C22 C21 123.7(7) . .
N4 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C23 N4 C22 116.3(6) . .
N4 C23 C24 124.7(8) . .
N4 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C20 C24 C23 118.2(7) . .
C20 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C25 N5 C29 119.7(5) . .
C25 N5 Ir1 124.8(4) . .
C29 N5 Ir1 115.3(3) . .
N5 C25 C26 122.2(5) . .
N5 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C27 C26 C25 119.1(6) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C28 C27 C26 119.0(6) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
N5 C29 C28 119.5(5) . .
N5 C29 C30 114.5(5) . .
C28 C29 C30 126.0(5) . .
C31 C30 C35 122.3(5) . .
C31 C30 C29 122.8(5) . .
C35 C30 C29 114.9(4) . .
C32 C31 C30 118.4(6) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C33 C32 C31 120.8(5) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 120.8(6) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C35 C34 C33 120.3(6) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C30 117.4(5) . .
C34 C35 Ir1 127.9(4) . .
C30 C35 Ir1 114.2(4) . .
C36 N6 C40 120.0(4) . .
C36 N6 Ir1 124.4(3) . .
C40 N6 Ir1 115.6(3) . .
N6 C36 C37 122.2(5) . .
N6 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C36 C37 C38 118.6(5) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
C37 C38 C39 120.1(6) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C38 C39 C40 119.1(5) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
N6 C40 C39 120.0(5) . .
N6 C40 C41 114.7(5) . .
C39 C40 C41 125.3(5) . .
C46 C41 C42 121.2(5) . .
C46 C41 C40 115.1(4) . .
C42 C41 C40 123.7(5) . .
C43 C42 C41 119.6(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C44 C43 C42 119.2(5) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C43 C44 C45 122.4(5) . .
C43 C44 H44 118.8 . .
C45 C44 H44 118.8 . .
C44 C45 C46 119.9(5) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C41 C46 C45 117.8(5) . .
C41 C46 Ir1 114.5(3) . .
C45 C46 Ir1 127.5(4) . .
C48 C47 C52 119.3(8) . .
C48 C47 C53 122.1(8) . .
C52 C47 C53 118.6(9) . .
C47 C48 C49 122.2(8) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C48 C49 C50 118.6(8) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
C49 C50 C51 118.1(8) . .
C49 C50 H50 120.9 . .
C51 C50 H50 120.9 . .
C52 C51 C50 121.8(9) . .
C52 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
C51 C52 C47 119.9(9) . .
C51 C52 H52 120.0 . .
C47 C52 H52 120.0 . .
C47 C53 H53A 109.5 . .
C47 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C47 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C59 120.0 . .
C55 C54 C60 116.4(8) . .
C59 C54 C60 123.6(8) . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59 120.0 . .
C54 C59 H59 120.0 . .
C54 C60 H60A 109.5 . .
C54 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C54 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 1.382(17) 2_755
Ir1 C35 2.013(5) .
Ir1 C46 2.017(5) .
Ir1 N6 2.049(4) .
Ir1 N5 2.057(4) .
Ir1 N2 2.134(4) .
Ir1 N3 2.145(4) .
N1 C3 1.309(9) .
N1 C4 1.335(9) .
C1 C2 1.368(9) .
C1 C5 1.391(8) .
C1 C6 1.434(7) .
C2 C3 1.393(8) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.395(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.188(7) .
C7 C8 1.444(7) .
C8 C9 1.379(7) .
C8 C12 1.411(8) .
C9 N2 1.342(6) .
C9 H9 0.9500 .
N2 C10 1.358(6) .
C10 C11 1.373(7) .
C10 C13 1.490(6) .
C11 C12 1.370(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N3 1.355(6) .
C13 C17 1.375(7) .
N3 C14 1.347(6) .
C14 C15 1.380(7) .
C14 H14 0.9500 .
C15 C16 1.398(7) .
C15 C18 1.431(7) .
C16 C17 1.378(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.187(7) .
C19 C20 1.441(7) .
C20 C24 1.383(9) .
C20 C21 1.379(8) .
C21 C22 1.375(8) .
C21 H21 0.9500 .
C22 N4 1.339(9) .
C22 H22 0.9500 .
N4 C23 1.307(10) .
C23 C24 1.402(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N5 C25 1.328(6) .
N5 C29 1.353(6) .
C25 C26 1.373(8) .
C25 H25 0.9500 .
C26 C27 1.367(8) .
C26 H26 0.9500 .
C27 C28 1.363(9) .
C27 H27 0.9500 .
C28 C29 1.388(8) .
C28 H28 0.9500 .
C29 C30 1.473(7) .
C30 C31 1.404(7) .
C30 C35 1.407(7) .
C31 C32 1.388(9) .
C31 H31 0.9500 .
C32 C33 1.367(9) .
C32 H32 0.9500 .
C33 C34 1.412(8) .
C33 H33 0.9500 .
C34 C35 1.397(7) .
C34 H34 0.9500 .
N6 C36 1.362(6) .
N6 C40 1.363(6) .
C36 C37 1.366(7) .
C36 H36 0.9500 .
C37 C38 1.390(8) .
C37 H37 0.9500 .
C38 C39 1.393(7) .
C38 H38 0.9500 .
C39 C40 1.401(7) .
C39 H39 0.9500 .
C40 C41 1.446(7) .
C41 C46 1.410(7) .
C41 C42 1.404(7) .
C42 C43 1.384(7) .
C42 H42 0.9500 .
C43 C44 1.378(8) .
C43 H43 0.9500 .
C44 C45 1.379(7) .
C44 H44 0.9500 .
C45 C46 1.405(6) .
C45 H45 0.9500 .
C47 C48 1.358(10) .
C47 C52 1.375(10) .
C47 C53 1.465(10) .
C48 C49 1.393(10) .
C48 H48 0.9500 .
C49 C50 1.394(13) .
C49 H49 0.9500 .
C50 C51 1.397(14) .
C50 H50 0.9500 .
C51 C52 1.362(13) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C54 C60 1.538(12) .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.013 1.031 441 88 ' '
2 0.500 -0.033 0.968 441 88 ' '
