#------------------------------------------------------------------------------
#$Date: 2015-09-24 14:31:38 +0300 (Thu, 24 Sep 2015) $
#$Revision: 158283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117846.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_7117846
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
'C92 H60 B2 Cu F8 Ir2 N12,2(F6 P),4(C H Cl3),CH3OH'
_chemical_formula_sum            'C97 H68 B2 Cl12 Cu F20 Ir2 N12 O P2'
_chemical_formula_weight         2754.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6718(17)
_cell_length_b                   33.6481(16)
_cell_length_c                   13.8979(6)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.34
_cell_volume                     14770.2(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.934
_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_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_laue_measured_fraction_full 0.974
_diffrn_reflns_laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20368
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5396
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
? 
;
_refine_diff_density_max         3.634
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         20368
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1026P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                10500
_reflns_number_total             20368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06427a2.cif.txt
_cod_data_source_block           rac-Ir(ppy)2(1)Cu(BF4)2
_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               7117846
_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   0.877
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22908(2) 0.09106(2) 0.15531(2) 0.04815(11) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.37702(3) -0.2500 0.0479(3) Uani 1 2 d S T P . .
C11 C 0.2422(2) 0.03529(18) 0.1221(7) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.2643(3) 0.0253(3) 0.0631(8) 0.083(3) Uani 1 1 d . . . . .
H1 H 0.2768 0.0460 0.0370 0.100 Uiso 1 1 calc R U . . .
C2 C 0.2705(4) -0.0140(3) 0.0366(11) 0.121(5) Uani 1 1 d . . . . .
H2 H 0.2859 -0.0203 -0.0072 0.146 Uiso 1 1 calc R U . . .
C3 C 0.2517(4) -0.0437(3) 0.0813(15) 0.148(7) Uani 1 1 d . . . . .
H3 H 0.2554 -0.0709 0.0689 0.178 Uiso 1 1 calc R U . . .
C4 C 0.2300(4) -0.0343(3) 0.1376(12) 0.124(6) Uani 1 1 d . . . . .
H4 H 0.2162 -0.0544 0.1622 0.148 Uiso 1 1 calc R U . . .
C5 C 0.2265(3) 0.0044(2) 0.1621(8) 0.084(3) Uani 1 1 d . . . . .
C6 C 0.2023(2) 0.01876(15) 0.2319(5) 0.096(4) Uani 1 1 d G . . . .
C7 C 0.1841(3) -0.00520(16) 0.2868(7) 0.140(6) Uani 1 1 d G . . . .
H7 H 0.1858 -0.0333 0.2830 0.168 Uiso 1 1 calc R U . . .
C8 C 0.1634(3) 0.0120(3) 0.3473(6) 0.139(6) Uani 1 1 d G . . . .
H8 H 0.1510 -0.0044 0.3849 0.167 Uiso 1 1 calc R U . . .
C9 C 0.1609(3) 0.0531(3) 0.3529(6) 0.158(7) Uani 1 1 d G . . . .
H9 H 0.1467 0.0648 0.3943 0.190 Uiso 1 1 calc R U . . .
C10 C 0.1791(2) 0.07704(18) 0.2980(5) 0.109(4) Uani 1 1 d G . . . .
H10 H 0.1774 0.1051 0.3018 0.131 Uiso 1 1 calc R U . . .
N1 N 0.19976(19) 0.05988(14) 0.2374(5) 0.072(2) Uani 1 1 d G . . . .
N2 N 0.2597(2) 0.11718(17) 0.0686(5) 0.0539(15) Uani 1 1 d . . . . .
C12 C 0.3000(3) 0.1306(2) 0.1004(8) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.3169 0.1265 0.1702 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3177(4) 0.1491(3) 0.0413(8) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.3462 0.1582 0.0678 0.108 Uiso 1 1 calc R U . . .
C14 C 0.2945(3) 0.1543(3) -0.0547(9) 0.081(3) Uani 1 1 d . . . . .
H14 H 0.3070 0.1672 -0.0981 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2539(4) 0.1425(3) -0.0957(8) 0.092(4) Uani 1 1 d . . . . .
H15 H 0.2379 0.1472 -0.1659 0.111 Uiso 1 1 calc R U . . .
C16 C 0.2357(3) 0.1229(2) -0.0306(7) 0.069(2) Uani 1 1 d . . . . .
C17 C 0.19220(18) 0.10784(16) -0.0579(5) 0.072(3) Uani 1 1 d G . . . .
C18 C 0.1620(3) 0.1097(2) -0.1560(4) 0.107(4) Uani 1 1 d G . . . .
H18 H 0.1689 0.1216 -0.2102 0.129 Uiso 1 1 calc R U . . .
C19 C 0.1218(2) 0.0942(2) -0.1747(5) 0.134(7) Uani 1 1 d G . . . .
H19 H 0.1012 0.0955 -0.2417 0.161 Uiso 1 1 calc R U . . .
C20 C 0.11172(17) 0.07680(19) -0.0954(6) 0.125(5) Uani 1 1 d G . . . .
H20 H 0.0842 0.0662 -0.1081 0.150 Uiso 1 1 calc R U . . .
C21 C 0.1419(2) 0.07493(17) 0.0027(5) 0.090(3) Uani 1 1 d G . . . .
H21 H 0.1350 0.0630 0.0569 0.108 Uiso 1 1 calc R U . . .
C22 C 0.18212(18) 0.09045(15) 0.0214(4) 0.058(2) Uani 1 1 d G . . . .
N3 N 0.03671(16) 0.33566(13) -0.1560(4) 0.0438(14) Uani 1 1 d . . . . .
C23 C 0.0551(2) 0.30700(16) -0.1911(5) 0.0448(16) Uani 1 1 d . . . . .
H23 H 0.0487 0.3048 -0.2631 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0833(2) 0.28026(18) -0.1275(6) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.0955 0.2599 -0.1555 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0935(2) 0.28360(17) -0.0216(6) 0.0494(18) Uani 1 1 d . . . . .
C26 C 0.0734(2) 0.31342(18) 0.0142(6) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.0792 0.3166 0.0857 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0455(2) 0.33775(18) -0.0541(5) 0.0506(19) Uani 1 1 d . . . . .
H27 H 0.0314 0.3573 -0.0286 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1238(2) 0.2573(2) 0.0478(6) 0.0560(19) Uani 1 1 d . . . . .
C29 C 0.1500(2) 0.2369(2) 0.1060(6) 0.059(2) Uani 1 1 d . . . . .
C30 C 0.1819(2) 0.21203(19) 0.1735(6) 0.0519(18) Uani 1 1 d . . . . .
C31 C 0.1870(2) 0.17329(17) 0.1409(5) 0.0434(16) Uani 1 1 d . . . . .
H31 H 0.1685 0.1641 0.0762 0.052 Uiso 1 1 calc R U . . .
N4 N 0.21725(17) 0.14931(13) 0.1994(4) 0.0443(13) Uani 1 1 d . . . . .
C32 C 0.2443(2) 0.16235(18) 0.2923(5) 0.0436(15) Uani 1 1 d . . . . .
C33 C 0.2401(2) 0.20021(19) 0.3264(5) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.2588 0.2089 0.3913 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2090(2) 0.2254(2) 0.2672(5) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.2062 0.2515 0.2903 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2776(2) 0.13342(19) 0.3476(5) 0.0453(17) Uani 1 1 d . . . . .
N5 N 0.27826(17) 0.09981(15) 0.2983(5) 0.0462(14) Uani 1 1 d . . . . .
C36 C 0.3078(2) 0.07231(18) 0.3462(6) 0.0500(18) Uani 1 1 d . . . . .
H36 H 0.3092 0.0485 0.3109 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3358(2) 0.0777(2) 0.4444(6) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.3356(2) 0.1122(2) 0.4923(6) 0.0568(19) Uani 1 1 d . . . . .
H38 H 0.3559 0.1170 0.5584 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3053(2) 0.1411(2) 0.4440(6) 0.0555(19) Uani 1 1 d . . . . .
H39 H 0.3040 0.1654 0.4775 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3656(3) 0.0455(2) 0.4912(6) 0.065(2) Uani 1 1 d . . . . .
C41 C 0.3874(2) 0.0186(2) 0.5270(6) 0.059(2) Uani 1 1 d . . . . .
C42 C 0.4132(2) -0.01529(19) 0.5723(6) 0.0524(18) Uani 1 1 d . . . . .
C43 C 0.4546(2) -0.01762(18) 0.5774(6) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.4665 0.0027 0.5486 0.073 Uiso 1 1 calc R U . . .
C44 C 0.4783(2) -0.04969(19) 0.6246(7) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.5073 -0.0504 0.6302 0.074 Uiso 1 1 calc R U . . .
N6 N 0.46303(17) -0.08011(14) 0.6634(5) 0.0542(17) Uani 1 1 d . . . . .
C45 C 0.4223(2) -0.07880(19) 0.6561(6) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.4109 -0.1001 0.6830 0.071 Uiso 1 1 calc R U . . .
C46 C 0.3962(2) -0.04645(19) 0.6092(6) 0.0557(19) Uani 1 1 d . . . . .
H46 H 0.3672 -0.0462 0.6031 0.067 Uiso 1 1 calc R U . . .
P1 P 0.23435(13) 0.16805(9) 0.6062(3) 0.1051(10) Uani 1 1 d . . . . .
F1 F 0.2478(3) 0.1903(2) 0.7133(6) 0.154(3) Uani 1 1 d . . . . .
F2 F 0.2081(3) 0.1378(3) 0.6470(7) 0.165(3) Uani 1 1 d . . . . .
F3 F 0.1963(4) 0.1968(4) 0.5718(9) 0.261(7) Uani 1 1 d . . . . .
F4 F 0.2204(3) 0.14602(19) 0.5044(5) 0.125(2) Uani 1 1 d . . . . .
F5 F 0.2597(3) 0.20099(19) 0.5681(5) 0.138(3) Uani 1 1 d . . . . .
F6 F 0.2741(3) 0.1406(2) 0.6473(6) 0.143(3) Uani 1 1 d . . . . .
B1 B 0.0728(5) 0.3798(7) -0.3964(15) 0.139(8) Uani 1 1 d . . . . .
F7 F 0.04102(14) 0.37457(13) -0.3588(4) 0.0731(13) Uani 1 1 d . . . . .
F8 F 0.0709(3) 0.4259(3) -0.3982(10) 0.202(5) Uani 1 1 d . . . . .
F9 F 0.0724(3) 0.3730(3) -0.4815(6) 0.157(3) Uani 1 1 d . . . . .
F10 F 0.11176(18) 0.3727(2) -0.3166(5) 0.113(2) Uani 1 1 d . . . . .
C47 C 0.3978(6) 0.2084(6) 0.6160(15) 0.20(2) Uani 0.5 1 d D . P . .
H47 H 0.4066 0.1907 0.5691 0.241 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.3624(3) 0.2443(3) 0.5618(7) 0.167(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.3731(3) 0.1868(3) 0.6908(5) 0.179(4) Uani 0.5 1 d D . P . .
Cl3 Cl 0.4370(4) 0.2313(5) 0.7134(13) 0.319(8) Uiso 0.5 1 d D . P . .
C48 C 0.1813(4) 0.2436(3) 0.7641(13) 0.172(8) Uani 1 1 d D . . . .
H48 H 0.1954 0.2327 0.7171 0.206 Uiso 1 1 calc R U . . .
Cl4 Cl 0.15331(12) 0.28628(10) 0.7101(3) 0.1267(11) Uani 1 1 d D . . . .
Cl5 Cl 0.2209(2) 0.25729(16) 0.8831(4) 0.214(3) Uani 1 1 d D . . . .
Cl6 Cl 0.1509(2) 0.20742(12) 0.7896(7) 0.292(5) Uani 1 1 d D . . . .
C49 C 0.1654(4) 0.4348(4) 0.2130(10) 0.070(5) Uani 0.5 1 d D . P . .
H49 H 0.1850 0.4248 0.2805 0.085 Uiso 0.5 1 calc R U P . .
Cl7 Cl 0.12950(17) 0.39710(14) 0.1491(4) 0.0932(17) Uani 0.5 1 d D . P . .
Cl8 Cl 0.19501(13) 0.44938(11) 0.1343(3) 0.0602(10) Uani 0.5 1 d D . P . .
Cl9 Cl 0.1370(2) 0.47550(17) 0.2320(4) 0.111(2) Uani 0.5 1 d D . P . .
C50 C 0.5244(5) 0.9198(4) 0.1034(11) 0.054(4) Uani 0.5 1 d . . P . .
H50A H 0.5022 0.9354 0.0529 0.080 Uiso 0.5 1 calc R U P . .
H50B H 0.5160 0.8918 0.0978 0.080 Uiso 0.5 1 calc R U P . .
H50C H 0.5510 0.9226 0.0904 0.080 Uiso 0.5 1 calc R U P . .
O1 O 0.5301(5) 0.9345(6) 0.2086(16) 0.136(6) Uani 0.5 1 d . . P . .
H1A H 0.5124 0.9234 0.2300 0.204 Uiso 0.5 1 calc R U 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
B B 0.0013 0.0007 '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
C22 Ir1 C11 86.7(3) . .
C22 Ir1 N2 81.5(3) . .
C11 Ir1 N2 94.0(3) . .
C22 Ir1 N1 97.9(3) . .
C11 Ir1 N1 80.6(3) . .
N2 Ir1 N1 174.6(2) . .
C22 Ir1 N5 172.57(19) . .
C11 Ir1 N5 100.4(3) . .
N2 Ir1 N5 95.9(2) . .
N1 Ir1 N5 85.4(2) . .
C22 Ir1 N4 96.4(2) . .
C11 Ir1 N4 176.7(3) . .
N2 Ir1 N4 87.5(2) . .
N1 Ir1 N4 97.9(2) . .
N5 Ir1 N4 76.5(2) . .
N6 Cu1 N6 88.3(3) 4 3_454
N6 Cu1 N3 176.7(3) 4 2_554
N6 Cu1 N3 89.6(2) 3_454 2_554
N6 Cu1 N3 89.6(2) 4 .
N6 Cu1 N3 176.7(3) 3_454 .
N3 Cu1 N3 92.5(3) 2_554 .
N6 Cu1 F7 91.1(2) 4 2_554
N6 Cu1 F7 91.7(2) 3_454 2_554
N3 Cu1 F7 91.6(2) 2_554 2_554
N3 Cu1 F7 85.7(2) . 2_554
N6 Cu1 F7 91.7(2) 4 .
N6 Cu1 F7 91.1(2) 3_454 .
N3 Cu1 F7 85.7(2) 2_554 .
N3 Cu1 F7 91.6(2) . .
F7 Cu1 F7 176.0(2) 2_554 .
C1 C11 C5 115.8(8) . .
C1 C11 Ir1 126.3(6) . .
C5 C11 Ir1 117.9(7) . .
C11 C1 C2 124.5(10) . .
C11 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C3 114.4(11) . .
C1 C2 H2 122.8 . .
C3 C2 H2 122.8 . .
C4 C3 C2 121.6(10) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 120.3(12) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C11 123.1(12) . .
C4 C5 C6 124.4(10) . .
C11 C5 C6 112.3(7) . .
C7 C6 N1 120.0 . .
C7 C6 C5 126.3(5) . .
N1 C6 C5 113.7(5) . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 N1 120.0 . .
C9 C10 H10 120.0 . .
N1 C10 H10 120.0 . .
C10 N1 C6 120.0 . .
C10 N1 Ir1 124.5(4) . .
C6 N1 Ir1 115.5(4) . .
C16 N2 C12 117.7(8) . .
C16 N2 Ir1 114.8(5) . .
C12 N2 Ir1 127.5(6) . .
C13 C12 N2 124.8(9) . .
C13 C12 H12 117.6 . .
N2 C12 H12 117.6 . .
C14 C13 C12 117.3(11) . .
C14 C13 H13 121.4 . .
C12 C13 H13 121.4 . .
C13 C14 C15 123.7(11) . .
C13 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C14 C15 C16 117.8(10) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
N2 C16 C15 118.7(9) . .
N2 C16 C17 113.9(7) . .
C15 C16 C17 127.4(9) . .
C18 C17 C22 120.0 . .
C18 C17 C16 124.2(6) . .
C22 C17 C16 115.8(6) . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 120.0 . .
C21 C22 Ir1 126.0(4) . .
C17 C22 Ir1 114.0(4) . .
C23 N3 C27 117.7(5) . .
C23 N3 Cu1 121.6(5) . .
C27 N3 Cu1 120.6(4) . .
N3 C23 C24 122.8(7) . .
N3 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C23 C24 C25 119.1(6) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 117.6(6) . .
C26 C25 C28 121.4(7) . .
C24 C25 C28 121.0(6) . .
C27 C26 C25 119.2(7) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
N3 C27 C26 123.5(6) . .
N3 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
C29 C28 C25 177.4(9) . .
C28 C29 C30 178.3(9) . .
C34 C30 C31 119.4(5) . .
C34 C30 C29 121.9(6) . .
C31 C30 C29 118.6(7) . .
N4 C31 C30 121.1(6) . .
N4 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 N4 C32 119.9(5) . .
C31 N4 Ir1 124.1(5) . .
C32 N4 Ir1 115.9(4) . .
N4 C32 C33 120.4(5) . .
N4 C32 C35 114.5(5) . .
C33 C32 C35 125.1(6) . .
C34 C33 C32 120.6(6) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C30 118.7(6) . .
C33 C34 H34 120.7 . .
C30 C34 H34 120.7 . .
N5 C35 C39 122.7(5) . .
N5 C35 C32 115.9(6) . .
C39 C35 C32 121.5(6) . .
C35 N5 C36 118.0(6) . .
C35 N5 Ir1 117.1(4) . .
C36 N5 Ir1 124.6(5) . .
N5 C36 C37 122.2(6) . .
N5 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C38 C37 C36 119.1(6) . .
C38 C37 C40 122.7(7) . .
C36 C37 C40 118.1(7) . .
C37 C38 C39 119.4(7) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C35 C39 C38 118.4(7) . .
C35 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C41 C40 C37 176.2(9) . .
C40 C41 C42 178.1(9) . .
C43 C42 C46 118.9(6) . .
C43 C42 C41 121.1(6) . .
C46 C42 C41 120.0(7) . .
C44 C43 C42 119.0(7) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
N6 C44 C43 123.5(7) . .
N6 C44 H44 118.2 . .
C43 C44 H44 118.2 . .
C45 N6 C44 118.1(5) . .
C45 N6 Cu1 118.3(5) . 3_546
C44 N6 Cu1 123.0(5) . 3_546
N6 C45 C46 121.2(7) . .
N6 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C42 C46 C45 119.2(7) . .
C42 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
F4 P1 F3 93.6(6) . .
F4 P1 F6 90.0(4) . .
F3 P1 F6 176.3(6) . .
F4 P1 F2 89.4(5) . .
F3 P1 F2 90.5(7) . .
F6 P1 F2 90.1(5) . .
F4 P1 F1 178.2(5) . .
F3 P1 F1 86.0(6) . .
F6 P1 F1 90.4(5) . .
F2 P1 F1 88.9(5) . .
F4 P1 F5 93.3(4) . .
F3 P1 F5 86.8(7) . .
F6 P1 F5 92.5(5) . .
F2 P1 F5 176.2(5) . .
F1 P1 F5 88.4(4) . .
F9 B1 F7 128.0(17) . .
F9 B1 F10 115.6(15) . .
F7 B1 F10 108.5(12) . .
F9 B1 F8 100.8(13) . .
F7 B1 F8 95.8(15) . .
F10 B1 F8 101.6(14) . .
B1 F7 Cu1 162.1(10) . .
Cl1 C47 Cl2 99.3(12) . .
Cl1 C47 Cl3 105.3(12) . .
Cl2 C47 Cl3 96.6(11) . .
Cl1 C47 H47 117.4 . .
Cl2 C47 H47 117.4 . .
Cl3 C47 H47 117.4 . .
Cl6 C48 Cl4 113.8(7) . .
Cl6 C48 Cl5 107.5(10) . .
Cl4 C48 Cl5 107.8(6) . .
Cl6 C48 H48 109.2 . .
Cl4 C48 H48 109.2 . .
Cl5 C48 H48 109.2 . .
Cl9 C49 Cl7 108.9(7) . .
Cl9 C49 Cl8 109.3(7) . .
Cl7 C49 Cl8 108.6(7) . .
Cl9 C49 H49 110.0 . .
Cl7 C49 H49 110.0 . .
Cl8 C49 H49 110.0 . .
O1 C50 H50A 109.5 . .
O1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C50 O1 H1A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C22 1.981(5) .
Ir1 C11 2.018(6) .
Ir1 N2 2.038(7) .
Ir1 N1 2.039(5) .
Ir1 N5 2.120(6) .
Ir1 N4 2.132(5) .
Cu1 N6 2.010(5) 4
Cu1 N6 2.010(5) 3_454
Cu1 N3 2.013(4) 2_554
Cu1 N3 2.013(4) .
Cu1 F7 2.377(5) 2_554
Cu1 F7 2.377(5) .
C11 C1 1.328(12) .
C11 C5 1.368(11) .
C1 C2 1.406(12) .
C1 H1 0.9500 .
C2 C3 1.43(2) .
C2 H2 0.9500 .
C3 C4 1.28(2) .
C3 H3 0.9500 .
C4 C5 1.360(13) .
C4 H4 0.9500 .
C5 C6 1.546(12) .
C6 C7 1.3900 .
C6 N1 1.3900 .
C7 C8 1.3900 .
C7 H7 0.9500 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 N1 1.3900 .
C10 H10 0.9500 .
N2 C16 1.349(10) .
N2 C12 1.351(10) .
C12 C13 1.325(13) .
C12 H12 0.9500 .
C13 C14 1.302(13) .
C13 H13 0.9500 .
C14 C15 1.347(14) .
C14 H14 0.9500 .
C15 C16 1.418(13) .
C15 H15 0.9500 .
C16 C17 1.470(11) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 H21 0.9500 .
N3 C23 1.328(8) .
N3 C27 1.345(9) .
C23 C24 1.382(8) .
C23 H23 0.9500 .
C24 C25 1.395(10) .
C24 H24 0.9500 .
C25 C26 1.395(9) .
C25 C28 1.440(8) .
C26 C27 1.355(9) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.186(9) .
C29 C30 1.428(8) .
C30 C34 1.380(10) .
C30 C31 1.410(9) .
C31 N4 1.333(7) .
C31 H31 0.9500 .
N4 C32 1.368(8) .
C32 C33 1.384(8) .
C32 C35 1.484(8) .
C33 C34 1.377(8) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 N5 1.327(8) .
C35 C39 1.365(10) .
N5 C36 1.352(7) .
C36 C37 1.376(11) .
C36 H36 0.9500 .
C37 C38 1.339(11) .
C37 C40 1.466(8) .
C38 C39 1.401(9) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.162(8) .
C41 C42 1.441(8) .
C42 C43 1.372(10) .
C42 C46 1.376(10) .
C43 C44 1.368(8) .
C43 H43 0.9500 .
C44 N6 1.340(9) .
C44 H44 0.9500 .
N6 C45 1.339(9) .
N6 Cu1 2.010(5) 3_546
C45 C46 1.409(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
P1 F4 1.520(7) .
P1 F3 1.543(9) .
P1 F6 1.562(8) .
P1 F2 1.576(8) .
P1 F1 1.586(8) .
P1 F5 1.598(7) .
B1 F9 1.200(19) .
B1 F7 1.355(14) .
B1 F10 1.414(17) .
B1 F8 1.55(2) .
C47 Cl1 1.680(17) .
C47 Cl2 1.703(18) .
C47 Cl3 1.711(16) .
C47 H47 1.0000 .
C48 Cl6 1.707(12) .
C48 Cl4 1.739(12) .
C48 Cl5 1.787(13) .
C48 H48 1.0000 .
C49 Cl9 1.742(14) .
C49 Cl7 1.767(11) .
C49 Cl8 1.784(12) .
C49 H49 1.0000 .
C50 O1 1.49(2) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
O1 H1A 0.8400 .
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 0.000 -0.006 2123 233 ' '
2 0.500 0.500 0.621 2123 233 ' '
