#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:14:54 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237327.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_7237327
loop_
_publ_author_name
'Ma, Dongxin'
'Liu, Ruihuan'
'Qiu, Yong'
'Duan, Lian'
_publ_section_title
;
 High-performance yellow- and orange-emitting diodes based on novel
 sublimable cationic iridium(iii) complexes by ligand control
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5630
_journal_paper_doi               10.1039/C8TC01566J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '2(C20 H14 Ir0.5 N2), C32 H12 B F24'
_chemical_formula_sum            'C72 H40 B F24 Ir N4'
_chemical_formula_weight         1620.09
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.689(5)
_cell_length_b                   18.782(4)
_cell_length_c                   25.868(5)
_cell_measurement_reflns_used    19894
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.5265
_cell_volume                     12962(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40107
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.326
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.338
_refine_diff_density_min         -3.819
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     1272
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1703P)²+405.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.3386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10070
_reflns_number_total             11346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc01566j2.cif
_cod_data_source_block           bww17569
_cod_original_cell_volume        12962(5)
_cod_database_code               7237327
_shelx_shelxl_version_number     2014/7
_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_max   0.899
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ir1 Ir 0.5000 0.35664(4) 0.2500 0.0340(3) Uani 1 2 d S TU P
N1 N 0.4293(5) 0.3498(7) 0.2831(5) 0.039(2) Uani 1 1 d . U .
N2 N 0.5364(5) 0.4480(6) 0.2858(4) 0.035(2) Uani 1 1 d . U .
C1 C 0.4694(6) 0.2794(8) 0.2058(6) 0.042(3) Uani 1 1 d . U .
C2 C 0.4918(7) 0.2396(9) 0.1668(6) 0.049(3) Uani 1 1 d . U .
H2 H 0.5253 0.2503 0.1580 0.059 Uiso 1 1 calc R . .
C3 C 0.4677(7) 0.1866(9) 0.1412(7) 0.054(3) Uani 1 1 d . U .
H3 H 0.4841 0.1610 0.1149 0.064 Uiso 1 1 calc R . .
C4 C 0.4188(7) 0.1697(10) 0.1535(7) 0.056(3) Uani 1 1 d . U .
H4 H 0.4019 0.1323 0.1355 0.067 Uiso 1 1 calc R . .
C5 C 0.3948(7) 0.2061(10) 0.1913(7) 0.053(3) Uani 1 1 d . U .
H5 H 0.3613 0.1945 0.1995 0.064 Uiso 1 1 calc R . .
C6 C 0.4205(6) 0.2613(9) 0.2179(6) 0.045(3) Uani 1 1 d . U .
C7 C 0.3984(6) 0.3029(9) 0.2566(6) 0.045(3) Uani 1 1 d . U .
C8 C 0.3459(7) 0.3060(10) 0.2661(7) 0.052(3) Uani 1 1 d . U .
H8 H 0.3237 0.2752 0.2474 0.062 Uiso 1 1 calc R . .
C9 C 0.3267(7) 0.3521(10) 0.3015(7) 0.054(3) Uani 1 1 d . U .
H9 H 0.2917 0.3533 0.3071 0.064 Uiso 1 1 calc R . .
C10 C 0.3578(7) 0.3960(10) 0.3285(7) 0.053(3) Uani 1 1 d . U .
C11 C 0.4118(7) 0.3927(9) 0.3222(7) 0.048(3) Uani 1 1 d . U .
C12 C 0.4426(7) 0.4344(9) 0.3535(6) 0.051(3) Uani 1 1 d . U .
H12 H 0.4777 0.4325 0.3488 0.061 Uiso 1 1 calc R . .
C13 C 0.4249(7) 0.4776(11) 0.3904(7) 0.060(3) Uani 1 1 d . U .
H13 H 0.4474 0.5032 0.4126 0.072 Uiso 1 1 calc R . .
C14 C 0.3727(8) 0.4846(11) 0.3955(8) 0.064(4) Uani 1 1 d . U .
H14 H 0.3602 0.5179 0.4196 0.077 Uiso 1 1 calc R . .
C15 C 0.3404(8) 0.4452(11) 0.3673(7) 0.060(3) Uani 1 1 d . U .
H15 H 0.3055 0.4496 0.3727 0.072 Uiso 1 1 calc R . .
C16 C 0.5213(6) 0.5107(8) 0.2679(6) 0.040(3) Uani 1 1 d . U .
C17 C 0.5495(6) 0.5738(9) 0.2819(6) 0.048(3) Uani 1 1 d . U .
H17 H 0.5402 0.6192 0.2686 0.058 Uiso 1 1 calc R . .
C18 C 0.5898(7) 0.5663(10) 0.3147(7) 0.054(3) Uani 1 1 d . U .
H18 H 0.6075 0.6075 0.3262 0.064 Uiso 1 1 calc R . .
C19 C 0.6054(7) 0.5014(9) 0.3316(7) 0.051(3) Uani 1 1 d . U .
H19 H 0.6351 0.4968 0.3524 0.061 Uiso 1 1 calc R . .
C20 C 0.5778(6) 0.4430(9) 0.3184(6) 0.041(3) Uani 1 1 d . U .
H20 H 0.5873 0.3978 0.3319 0.049 Uiso 1 1 calc R . .
Ir2 Ir 0.5000 0.13588(4) 0.7500 0.0253(3) Uani 1 2 d S TU P
N3 N 0.4678(5) 0.1429(6) 0.6741(5) 0.035(2) Uani 1 1 d . U .
N4 N 0.4622(4) 0.0449(6) 0.7818(4) 0.031(2) Uani 1 1 d . U .
C21 C 0.5420(5) 0.2139(8) 0.7207(6) 0.037(3) Uani 1 1 d . U .
C22 C 0.5829(6) 0.2488(9) 0.7472(7) 0.045(3) Uani 1 1 d . U .
H22 H 0.5919 0.2371 0.7820 0.054 Uiso 1 1 calc R . .
C23 C 0.6093(7) 0.3013(9) 0.7198(7) 0.052(3) Uani 1 1 d . U .
H23 H 0.6352 0.3266 0.7377 0.062 Uiso 1 1 calc R . .
C24 C 0.6004(7) 0.3169(9) 0.6718(7) 0.053(3) Uani 1 1 d . U .
H24 H 0.6207 0.3515 0.6556 0.064 Uiso 1 1 calc R . .
C25 C 0.5604(6) 0.2831(9) 0.6423(7) 0.049(3) Uani 1 1 d . U .
H25 H 0.5528 0.2941 0.6071 0.059 Uiso 1 1 calc R . .
C26 C 0.5338(6) 0.2324(8) 0.6706(6) 0.042(3) Uani 1 1 d . U .
C27 C 0.4928(6) 0.1884(8) 0.6429(6) 0.041(3) Uani 1 1 d . U .
C28 C 0.4818(6) 0.1918(10) 0.5895(6) 0.048(3) Uani 1 1 d . U .
H28 H 0.4984 0.2261 0.5691 0.058 Uiso 1 1 calc R . .
C29 C 0.4483(7) 0.1478(9) 0.5663(7) 0.048(3) Uani 1 1 d . U .
H29 H 0.4425 0.1483 0.5300 0.058 Uiso 1 1 calc R . .
C30 C 0.4223(6) 0.1007(9) 0.5991(6) 0.044(3) Uani 1 1 d . U .
C31 C 0.4295(6) 0.1026(8) 0.6534(6) 0.037(2) Uani 1 1 d . U .
C32 C 0.3986(6) 0.0627(8) 0.6836(6) 0.040(3) Uani 1 1 d . U .
H32 H 0.4031 0.0644 0.7202 0.048 Uiso 1 1 calc R . .
C33 C 0.3611(6) 0.0201(9) 0.6624(6) 0.047(3) Uani 1 1 d . U .
H33 H 0.3396 -0.0061 0.6840 0.056 Uiso 1 1 calc R . .
C34 C 0.3554(7) 0.0162(10) 0.6082(7) 0.052(3) Uani 1 1 d . U .
H34 H 0.3317 -0.0161 0.5935 0.062 Uiso 1 1 calc R . .
C35 C 0.3817(6) 0.0558(9) 0.5776(7) 0.049(3) Uani 1 1 d . U .
H35 H 0.3747 0.0556 0.5414 0.059 Uiso 1 1 calc R . .
C36 C 0.4796(6) -0.0194(8) 0.7673(6) 0.038(3) Uani 1 1 d . U .
C37 C 0.4539(6) -0.0810(9) 0.7812(7) 0.049(3) Uani 1 1 d . U .
H37 H 0.4641 -0.1261 0.7686 0.058 Uiso 1 1 calc R . .
C38 C 0.4136(7) -0.0760(10) 0.8135(7) 0.051(3) Uani 1 1 d . U .
H38 H 0.3969 -0.1180 0.8242 0.062 Uiso 1 1 calc R . .
C39 C 0.3975(6) -0.0100(9) 0.8304(6) 0.047(3) Uani 1 1 d . U .
H39 H 0.3690 -0.0057 0.8514 0.056 Uiso 1 1 calc R . .
C40 C 0.4243(6) 0.0492(8) 0.8156(6) 0.040(3) Uani 1 1 d . U .
H40 H 0.4160 0.0943 0.8296 0.048 Uiso 1 1 calc R . .
F1 F 0.7139(5) 0.5855(7) 0.2236(4) 0.075(3) Uani 1 1 d . U .
F2 F 0.7873(5) 0.6201(7) 0.2434(5) 0.080(3) Uani 1 1 d . U .
F3 F 0.7245(5) 0.6575(6) 0.2833(4) 0.072(3) Uani 1 1 d . U .
F4 F 0.8008(5) 0.3469(6) 0.2486(4) 0.068(3) Uani 1 1 d . U .
F5 F 0.8303(4) 0.3251(6) 0.3268(4) 0.066(3) Uani 1 1 d . U .
F6 F 0.7557(4) 0.2970(5) 0.3034(4) 0.057(2) Uani 1 1 d . U .
F7 F 0.8621(4) 0.7095(6) 0.3786(4) 0.061(2) Uani 1 1 d . U .
F8 F 0.9154(5) 0.6845(8) 0.4349(5) 0.092(3) Uani 1 1 d . U .
F9 F 0.8757(6) 0.7835(7) 0.4383(5) 0.093(3) Uani 1 1 d . U .
F10 F 0.7952(6) 0.6649(8) 0.6273(5) 0.092(3) Uani 1 1 d . U .
F11 F 0.7273(5) 0.7052(7) 0.5997(5) 0.080(3) Uani 1 1 d . U .
F12 F 0.7878(5) 0.7707(7) 0.5945(5) 0.086(3) Uani 1 1 d . U .
F13 F 0.5262(5) 0.6115(7) 0.4295(6) 0.084(3) Uani 1 1 d . U .
F14 F 0.5537(6) 0.6402(8) 0.5053(6) 0.093(4) Uani 1 1 d . U .
F15 F 0.5905(5) 0.6776(7) 0.4383(6) 0.089(3) Uani 1 1 d . U .
F16 F 0.5857(6) 0.3290(8) 0.5027(6) 0.100(4) Uani 1 1 d . U .
F17 F 0.5366(6) 0.3592(8) 0.4383(7) 0.095(4) Uani 1 1 d . U .
F18 F 0.6079(5) 0.3147(6) 0.4274(5) 0.077(3) Uani 1 1 d . U .
F19 F 0.7818(7) 0.2425(9) 0.5906(7) 0.115(4) Uani 1 1 d . U .
F20 F 0.7728(7) 0.3305(9) 0.6345(6) 0.109(4) Uani 1 1 d . U .
F21 F 0.7166(6) 0.2956(10) 0.5820(6) 0.117(4) Uani 1 1 d . U .
F22 F 0.9348(5) 0.3320(8) 0.5085(5) 0.086(3) Uani 1 1 d . U .
F23 F 0.9359(6) 0.4348(9) 0.4847(7) 0.108(4) Uani 1 1 d . U .
F24 F 0.9145(6) 0.3667(9) 0.4361(7) 0.105(4) Uani 1 1 d . U .
C41 C 0.7522(5) 0.4968(7) 0.3892(5) 0.029(2) Uani 1 1 d . U .
C42 C 0.7433(5) 0.5497(8) 0.3533(5) 0.033(3) Uani 1 1 d . U .
H42 H 0.7322 0.5947 0.3653 0.040 Uiso 1 1 calc R . .
C43 C 0.7495(6) 0.5412(8) 0.3007(6) 0.041(3) Uani 1 1 d . U .
C44 C 0.7648(6) 0.4745(8) 0.2819(6) 0.039(3) Uani 1 1 d . U .
H44 H 0.7698 0.4675 0.2460 0.047 Uiso 1 1 calc R . .
C45 C 0.7724(6) 0.4189(8) 0.3168(6) 0.038(2) Uani 1 1 d . U .
C46 C 0.7666(5) 0.4287(7) 0.3696(5) 0.031(2) Uani 1 1 d . U .
H46 H 0.7721 0.3900 0.3927 0.038 Uiso 1 1 calc R . .
C47 C 0.7427(9) 0.5998(12) 0.2631(9) 0.065(3) Uani 1 1 d . U .
C48 C 0.7916(7) 0.3477(10) 0.2994(7) 0.053(3) Uani 1 1 d . U .
C49 C 0.7716(5) 0.5842(7) 0.4704(5) 0.030(2) Uani 1 1 d . U .
C50 C 0.8083(6) 0.6170(8) 0.4423(6) 0.037(3) Uani 1 1 d . U .
H50 H 0.8167 0.5982 0.4096 0.044 Uiso 1 1 calc R . .
C51 C 0.8335(7) 0.6776(9) 0.4612(6) 0.049(3) Uani 1 1 d . U .
C52 C 0.8233(6) 0.7067(9) 0.5087(6) 0.045(3) Uani 1 1 d . U .
H52 H 0.8408 0.7478 0.5208 0.054 Uiso 1 1 calc R . .
C53 C 0.7869(6) 0.6749(9) 0.5387(6) 0.045(3) Uani 1 1 d . U .
C54 C 0.7609(6) 0.6149(8) 0.5187(6) 0.036(3) Uani 1 1 d . U .
H54 H 0.7351 0.5944 0.5386 0.043 Uiso 1 1 calc R . .
C55 C 0.8713(9) 0.7128(12) 0.4277(9) 0.072(3) Uani 1 1 d . U .
C56 C 0.7758(9) 0.7032(12) 0.5895(8) 0.070(3) Uani 1 1 d . U .
C57 C 0.6835(5) 0.5036(7) 0.4587(5) 0.030(2) Uani 1 1 d . U .
C58 C 0.6598(5) 0.4388(8) 0.4573(5) 0.036(3) Uani 1 1 d . U .
H58 H 0.6796 0.3969 0.4558 0.043 Uiso 1 1 calc R . .
C59 C 0.6088(6) 0.4322(9) 0.4582(7) 0.048(3) Uani 1 1 d . U .
C60 C 0.5779(6) 0.4909(9) 0.4589(6) 0.047(3) Uani 1 1 d . U .
H60 H 0.5425 0.4863 0.4589 0.056 Uiso 1 1 calc R . .
C61 C 0.6008(6) 0.5572(9) 0.4594(7) 0.048(3) Uani 1 1 d . U .
C62 C 0.6529(6) 0.5634(8) 0.4598(6) 0.039(3) Uani 1 1 d . U .
H62 H 0.6677 0.6094 0.4608 0.046 Uiso 1 1 calc R . .
C63 C 0.5712(9) 0.6233(13) 0.4578(11) 0.077(3) Uani 1 1 d . U .
C64 C 0.5837(10) 0.3594(12) 0.4578(10) 0.077(3) Uani 1 1 d . U .
C65 C 0.7758(5) 0.4466(8) 0.4844(5) 0.032(2) Uani 1 1 d . U .
C66 C 0.8266(5) 0.4371(8) 0.4742(5) 0.036(3) Uani 1 1 d . U .
H66 H 0.8417 0.4668 0.4492 0.044 Uiso 1 1 calc R . .
C67 C 0.8562(6) 0.3849(9) 0.4997(7) 0.047(3) Uani 1 1 d . U .
C68 C 0.8360(6) 0.3405(9) 0.5372(6) 0.045(3) Uani 1 1 d . U .
H68 H 0.8554 0.3044 0.5540 0.055 Uiso 1 1 calc R . .
C69 C 0.7864(7) 0.3518(9) 0.5486(7) 0.051(3) Uani 1 1 d . U .
C70 C 0.7569(6) 0.4041(8) 0.5245(6) 0.037(3) Uani 1 1 d . U .
H70 H 0.7235 0.4112 0.5353 0.045 Uiso 1 1 calc R . .
C71 C 0.7641(11) 0.3071(16) 0.5890(11) 0.091(3) Uani 1 1 d . U .
C72 C 0.9090(10) 0.3777(15) 0.4863(11) 0.082(3) Uani 1 1 d . U .
B1 B 0.7451(6) 0.5081(9) 0.4519(6) 0.031(2) Uani 1 1 d . U .
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
N1 Ir1 N1 173.0(7) 2_655 .
N1 Ir1 N2 79.9(5) . 2_655
N1 Ir1 N2 105.8(5) . .
N1 Ir1 N2 105.8(5) 2_655 2_655
N1 Ir1 N2 79.9(5) 2_655 .
N2 Ir1 N2 75.3(6) . 2_655
C1 Ir1 N1 80.3(6) 2_655 2_655
C1 Ir1 N1 80.3(6) . .
C1 Ir1 N1 94.6(6) 2_655 .
C1 Ir1 N1 94.6(6) . 2_655
C1 Ir1 N2 99.1(6) 2_655 .
C1 Ir1 N2 170.5(5) . .
C1 Ir1 N2 99.1(5) . 2_655
C1 Ir1 N2 170.5(5) 2_655 2_655
C1 Ir1 C1 87.4(9) 2_655 .
C7 N1 Ir1 111.7(10) . .
C7 N1 C11 121.7(14) . .
C11 N1 Ir1 126.1(11) . .
C16 N2 Ir1 115.1(10) . .
C16 N2 C20 120.6(13) . .
C20 N2 Ir1 123.4(10) . .
C2 C1 Ir1 128.4(13) . .
C6 C1 Ir1 114.7(12) . .
C6 C1 C2 116.8(15) . .
C1 C2 H2 118.7 . .
C3 C2 C1 122.6(18) . .
C3 C2 H2 118.7 . .
C2 C3 H3 120.1 . .
C2 C3 C4 119.8(18) . .
C4 C3 H3 120.1 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.7(18) . .
C5 C4 H4 119.7 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.0(17) . .
C6 C5 H5 120.5 . .
C1 C6 C5 121.0(16) . .
C1 C6 C7 115.9(15) . .
C7 C6 C5 123.0(16) . .
N1 C7 C6 116.7(14) . .
N1 C7 C8 117.7(15) . .
C6 C7 C8 125.1(16) . .
C7 C8 H8 119.1 . .
C9 C8 C7 121.8(17) . .
C9 C8 H8 119.1 . .
C8 C9 H9 120.2 . .
C10 C9 C8 119.6(18) . .
C10 C9 H9 120.2 . .
C9 C10 C11 121.0(18) . .
C9 C10 C15 122.8(18) . .
C15 C10 C11 116.1(17) . .
N1 C11 C10 117.4(16) . .
C12 C11 N1 123.4(16) . .
C12 C11 C10 119.1(17) . .
C11 C12 H12 118.6 . .
C13 C12 C11 122.8(18) . .
C13 C12 H12 118.6 . .
C12 C13 H13 120.4 . .
C12 C13 C14 119(2) . .
C14 C13 H13 120.4 . .
C13 C14 H14 119.3 . .
C15 C14 C13 121(2) . .
C15 C14 H14 119.3 . .
C10 C15 H15 119.4 . .
C14 C15 C10 121.1(19) . .
C14 C15 H15 119.4 . .
N2 C16 C16 116.8(9) . 2_655
N2 C16 C17 119.2(14) . .
C16 C16 C17 123.8(10) 2_655 .
C16 C17 H17 121.0 . .
C18 C17 C16 118.0(16) . .
C18 C17 H17 121.0 . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.7(17) . .
C19 C18 H18 119.1 . .
C18 C19 H19 120.5 . .
C18 C19 C20 119.0(17) . .
C20 C19 H19 120.5 . .
N2 C20 H20 119.3 . .
C19 C20 N2 121.3(15) . .
C19 C20 H20 119.3 . .
N3 Ir2 N3 172.9(6) 2_656 .
N3 Ir2 N4 102.6(4) 2_656 2_656
N3 Ir2 N4 102.6(4) . .
N3 Ir2 N4 83.0(4) . 2_656
N3 Ir2 N4 83.0(4) 2_656 .
N4 Ir2 N4 75.3(6) . 2_656
C21 Ir2 N3 95.0(5) . 2_656
C21 Ir2 N3 95.0(5) 2_656 .
C21 Ir2 N3 79.8(5) . .
C21 Ir2 N3 79.8(5) 2_656 2_656
C21 Ir2 N4 99.4(5) 2_656 .
C21 Ir2 N4 99.3(5) . 2_656
C21 Ir2 N4 173.7(5) . .
C21 Ir2 N4 173.7(5) 2_656 2_656
C21 Ir2 C21 86.2(8) . 2_656
C27 N3 Ir2 113.1(10) . .
C27 N3 C31 119.3(13) . .
C31 N3 Ir2 127.3(10) . .
C36 N4 Ir2 115.7(9) . .
C36 N4 C40 120.1(12) . .
C40 N4 Ir2 124.2(10) . .
C22 C21 Ir2 125.4(12) . .
C26 C21 Ir2 118.1(11) . .
C26 C21 C22 116.3(15) . .
C21 C22 H22 121.2 . .
C23 C22 C21 117.5(16) . .
C23 C22 H22 121.2 . .
C22 C23 H23 118.0 . .
C24 C23 C22 124.1(18) . .
C24 C23 H23 118.0 . .
C23 C24 H24 119.2 . .
C23 C24 C25 121.5(17) . .
C25 C24 H24 119.2 . .
C24 C25 H25 123.2 . .
C26 C25 C24 113.5(16) . .
C26 C25 H25 123.2 . .
C21 C26 C25 127.0(16) . .
C21 C26 C27 113.8(14) . .
C25 C26 C27 119.0(15) . .
N3 C27 C26 114.6(13) . .
N3 C27 C28 121.0(15) . .
C28 C27 C26 124.3(14) . .
C27 C28 H28 119.0 . .
C29 C28 C27 122.0(16) . .
C29 C28 H28 119.0 . .
C28 C29 H29 121.7 . .
C28 C29 C30 116.5(16) . .
C30 C29 H29 121.7 . .
C29 C30 C35 120.0(16) . .
C31 C30 C29 121.5(16) . .
C31 C30 C35 118.0(15) . .
N3 C31 C30 118.8(14) . .
N3 C31 C32 122.2(14) . .
C32 C31 C30 119.0(14) . .
C31 C32 H32 119.1 . .
C31 C32 C33 121.8(15) . .
C33 C32 H32 119.1 . .
C32 C33 H33 120.5 . .
C32 C33 C34 119.0(16) . .
C34 C33 H33 120.5 . .
C33 C34 H34 119.1 . .
C35 C34 C33 121.9(17) . .
C35 C34 H34 119.1 . .
C30 C35 H35 120.0 . .
C34 C35 C30 120.1(16) . .
C34 C35 H35 120.0 . .
N4 C36 C36 116.6(8) . 2_656
N4 C36 C37 119.5(14) . .
C37 C36 C36 123.4(10) . 2_656
C36 C37 H37 120.2 . .
C38 C37 C36 119.7(16) . .
C38 C37 H37 120.2 . .
C37 C38 H38 119.9 . .
C37 C38 C39 120.3(16) . .
C39 C38 H38 119.9 . .
C38 C39 H39 121.2 . .
C40 C39 C38 117.7(15) . .
C40 C39 H39 121.2 . .
N4 C40 C39 122.1(15) . .
N4 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C42 C41 C46 116.7(12) . .
C42 C41 B1 123.2(12) . .
C46 C41 B1 120.1(12) . .
C41 C42 H42 118.1 . .
C41 C42 C43 123.8(14) . .
C43 C42 H42 118.1 . .
C42 C43 C44 119.1(14) . .
C42 C43 C47 123.0(16) . .
C44 C43 C47 117.9(15) . .
C43 C44 H44 120.6 . .
C45 C44 C43 118.7(14) . .
C45 C44 H44 120.6 . .
C44 C45 C48 121.1(14) . .
C46 C45 C44 121.4(14) . .
C46 C45 C48 117.3(14) . .
C41 C46 H46 119.9 . .
C45 C46 C41 120.2(13) . .
C45 C46 H46 119.9 . .
F1 C47 F2 105.6(19) . .
F1 C47 F3 105.6(17) . .
F1 C47 C43 115.3(18) . .
F2 C47 C43 111.2(17) . .
F3 C47 F2 104.9(18) . .
F3 C47 C43 113.4(18) . .
F4 C48 F6 102.5(14) . .
F4 C48 C45 112.0(15) . .
F5 C48 F4 111.3(15) . .
F5 C48 F6 106.3(15) . .
F5 C48 C45 113.3(15) . .
F6 C48 C45 110.6(14) . .
C50 C49 C54 116.5(13) . .
C50 C49 B1 122.4(12) . .
C54 C49 B1 120.7(12) . .
C49 C50 H50 119.3 . .
C49 C50 C51 121.3(14) . .
C51 C50 H50 119.3 . .
C50 C51 C55 118.7(16) . .
C52 C51 C50 121.9(15) . .
C52 C51 C55 119.4(16) . .
C51 C52 H52 120.6 . .
C51 C52 C53 118.8(15) . .
C53 C52 H52 120.6 . .
C52 C53 C54 118.8(14) . .
C52 C53 C56 120.5(16) . .
C54 C53 C56 120.7(16) . .
C49 C54 C53 122.6(14) . .
C49 C54 H54 118.7 . .
C53 C54 H54 118.7 . .
F7 C55 F8 105.7(19) . .
F7 C55 F9 105.1(17) . .
F7 C55 C51 115.7(18) . .
F8 C55 F9 107.2(19) . .
F8 C55 C51 110.8(18) . .
F9 C55 C51 111.7(18) . .
F10 C56 F11 103.6(18) . .
F10 C56 F12 111.6(19) . .
F10 C56 C53 112.7(18) . .
F11 C56 C53 114.4(18) . .
F12 C56 F11 101.0(17) . .
F12 C56 C53 112.7(18) . .
C58 C57 C62 116.6(13) . .
C58 C57 B1 119.9(12) . .
C62 C57 B1 123.1(13) . .
C57 C58 H58 118.7 . .
C59 C58 C57 122.6(14) . .
C59 C58 H58 118.7 . .
C58 C59 C60 121.5(15) . .
C58 C59 C64 121.3(17) . .
C60 C59 C64 117.2(17) . .
C59 C60 H60 121.5 . .
C59 C60 C61 117.1(15) . .
C61 C60 H60 121.5 . .
C60 C61 C62 120.9(15) . .
C60 C61 C63 121.3(17) . .
C62 C61 C63 117.7(17) . .
C57 C62 C61 121.3(15) . .
C57 C62 H62 119.4 . .
C61 C62 H62 119.4 . .
F13 C63 C61 109.5(19) . .
F14 C63 F13 101.4(18) . .
F14 C63 C61 112(2) . .
F15 C63 F13 106(2) . .
F15 C63 F14 109(2) . .
F15 C63 C61 118(2) . .
F16 C64 F17 111(2) . .
F16 C64 F18 104(2) . .
F16 C64 C59 112(2) . .
F17 C64 C59 114(2) . .
F18 C64 F17 104(2) . .
F18 C64 C59 110.6(18) . .
C66 C65 C70 115.6(13) . .
C66 C65 B1 117.8(12) . .
C70 C65 B1 126.4(12) . .
C65 C66 H66 118.9 . .
C65 C66 C67 122.2(14) . .
C67 C66 H66 118.9 . .
C66 C67 C72 118.7(17) . .
C68 C67 C66 121.2(15) . .
C68 C67 C72 120.0(17) . .
C67 C68 H68 121.8 . .
C69 C68 C67 116.4(15) . .
C69 C68 H68 121.8 . .
C68 C69 C70 123.2(15) . .
C68 C69 C71 118.0(18) . .
C70 C69 C71 118.7(18) . .
C65 C70 H70 119.5 . .
C69 C70 C65 121.1(14) . .
C69 C70 H70 119.5 . .
F19 C71 C69 114(2) . .
F20 C71 F19 104(2) . .
F20 C71 F21 110(2) . .
F20 C71 C69 113(2) . .
F21 C71 F19 102(2) . .
F21 C71 C69 114(2) . .
F22 C72 F23 107(2) . .
F22 C72 F24 106(2) . .
F22 C72 C67 119(2) . .
F23 C72 F24 91(2) . .
F23 C72 C67 118(2) . .
F24 C72 C67 112(2) . .
C41 B1 C49 109.5(11) . .
C41 B1 C57 103.7(11) . .
C49 B1 C57 115.4(11) . .
C65 B1 C41 110.3(11) . .
C65 B1 C49 104.9(11) . .
C65 B1 C57 113.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.096(13) 2_655
Ir1 N1 2.096(13) .
Ir1 N2 2.168(12) .
Ir1 N2 2.168(12) 2_655
Ir1 C1 2.007(16) .
Ir1 C1 2.007(16) 2_655
N1 C7 1.38(2) .
N1 C11 1.39(2) .
N2 C16 1.325(19) .
N2 C20 1.375(19) .
C1 C2 1.40(2) .
C1 C6 1.39(2) .
C2 H2 0.9500 .
C2 C3 1.35(2) .
C3 H3 0.9500 .
C3 C4 1.39(3) .
C4 H4 0.9500 .
C4 C5 1.37(3) .
C5 H5 0.9500 .
C5 C6 1.41(2) .
C6 C7 1.41(2) .
C7 C8 1.43(2) .
C8 H8 0.9500 .
C8 C9 1.37(3) .
C9 H9 0.9500 .
C9 C10 1.35(3) .
C10 C11 1.45(3) .
C10 C15 1.45(3) .
C11 C12 1.38(2) .
C12 H12 0.9500 .
C12 C13 1.35(2) .
C13 H13 0.9500 .
C13 C14 1.41(3) .
C14 H14 0.9500 .
C14 C15 1.34(3) .
C15 H15 0.9500 .
C16 C16 1.44(3) 2_655
C16 C17 1.45(2) .
C17 H17 0.9500 .
C17 C18 1.36(2) .
C18 H18 0.9500 .
C18 C19 1.36(3) .
C19 H19 0.9500 .
C19 C20 1.36(2) .
C20 H20 0.9500 .
Ir2 N3 2.127(12) .
Ir2 N3 2.127(12) 2_656
Ir2 N4 2.159(11) 2_656
Ir2 N4 2.159(11) .
Ir2 C21 2.005(15) 2_656
Ir2 C21 2.005(15) .
N3 C27 1.364(19) .
N3 C31 1.369(19) .
N4 C36 1.351(18) .
N4 C40 1.355(18) .
C21 C22 1.43(2) .
C21 C26 1.35(2) .
C22 H22 0.9500 .
C22 C23 1.42(2) .
C23 H23 0.9500 .
C23 C24 1.29(2) .
C24 H24 0.9500 .
C24 C25 1.44(2) .
C25 H25 0.9500 .
C25 C26 1.41(2) .
C26 C27 1.53(2) .
C27 C28 1.41(2) .
C28 H28 0.9500 .
C28 C29 1.34(3) .
C29 H29 0.9500 .
C29 C30 1.42(2) .
C30 C31 1.41(2) .
C30 C35 1.47(2) .
C31 C32 1.37(2) .
C32 H32 0.9500 .
C32 C33 1.38(2) .
C33 H33 0.9500 .
C33 C34 1.41(2) .
C34 H34 0.9500 .
C34 C35 1.31(2) .
C35 H35 0.9500 .
C36 C36 1.43(3) 2_656
C36 C37 1.40(2) .
C37 H37 0.9500 .
C37 C38 1.38(2) .
C38 H38 0.9500 .
C38 C39 1.39(2) .
C39 H39 0.9500 .
C39 C40 1.38(2) .
C40 H40 0.9500 .
F1 C47 1.29(2) .
F2 C47 1.36(2) .
F3 C47 1.30(3) .
F4 C48 1.34(2) .
F5 C48 1.31(2) .
F6 C48 1.36(2) .
F7 C55 1.29(2) .
F8 C55 1.30(3) .
F9 C55 1.36(3) .
F10 C56 1.31(2) .
F11 C56 1.33(2) .
F12 C56 1.31(3) .
F13 C63 1.41(3) .
F14 C63 1.36(3) .
F15 C63 1.26(3) .
F16 C64 1.30(3) .
F17 C64 1.34(3) .
F18 C64 1.33(3) .
F19 C71 1.30(3) .
F20 C71 1.27(3) .
F21 C71 1.29(3) .
F22 C72 1.23(3) .
F23 C72 1.29(3) .
F24 C72 1.32(3) .
C41 C42 1.376(19) .
C41 C46 1.432(19) .
C41 B1 1.652(19) .
C42 H42 0.9500 .
C42 C43 1.39(2) .
C43 C44 1.41(2) .
C43 C47 1.48(3) .
C44 H44 0.9500 .
C44 C45 1.39(2) .
C45 C46 1.390(19) .
C45 C48 1.51(2) .
C46 H46 0.9500 .
C49 C50 1.379(19) .
C49 C54 1.413(19) .
C49 B1 1.66(2) .
C50 H50 0.9500 .
C50 C51 1.40(2) .
C51 C52 1.38(2) .
C51 C55 1.50(3) .
C52 H52 0.9500 .
C52 C53 1.39(2) .
C53 C54 1.42(2) .
C53 C56 1.46(2) .
C54 H54 0.9500 .
C57 C58 1.37(2) .
C57 C62 1.39(2) .
C57 B1 1.66(2) .
C58 H58 0.9500 .
C58 C59 1.37(2) .
C59 C60 1.38(2) .
C59 C64 1.52(3) .
C60 H60 0.9500 .
C60 C61 1.39(2) .
C61 C62 1.39(2) .
C61 C63 1.47(3) .
C62 H62 0.9500 .
C65 C66 1.401(19) .
C65 C70 1.414(19) .
C65 B1 1.63(2) .
C66 H66 0.9500 .
C66 C67 1.41(2) .
C67 C68 1.40(2) .
C67 C72 1.47(3) .
C68 H68 0.9500 .
C68 C69 1.38(2) .
C69 C70 1.39(2) .
C69 C71 1.48(3) .
C70 H70 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ir1 N1 C7 C6 8.5(17) . .
Ir1 N1 C7 C8 -164.4(11) . .
Ir1 N1 C11 C10 160.4(11) . .
Ir1 N1 C11 C12 -16(2) . .
Ir1 N2 C16 C16 8(2) . 2_655
Ir1 N2 C16 C17 -168.3(11) . .
Ir1 N2 C20 C19 166.6(12) . .
Ir1 C1 C2 C3 177.0(13) . .
Ir1 C1 C6 C5 -177.8(12) . .
Ir1 C1 C6 C7 4.3(18) . .
N1 C7 C8 C9 -2(2) . .
N1 C11 C12 C13 177.8(17) . .
N2 C16 C17 C18 -2(2) . .
C1 C2 C3 C4 0(3) . .
C1 C6 C7 N1 -9(2) . .
C1 C6 C7 C8 163.6(15) . .
C2 C1 C6 C5 -1(2) . .
C2 C1 C6 C7 -178.9(14) . .
C2 C3 C4 C5 0(3) . .
C3 C4 C5 C6 0(3) . .
C4 C5 C6 C1 1(2) . .
C4 C5 C6 C7 178.5(16) . .
C5 C6 C7 N1 173.5(14) . .
C5 C6 C7 C8 -14(3) . .
C6 C1 C2 C3 1(2) . .
C6 C7 C8 C9 -174.4(16) . .
C7 N1 C11 C10 -11(2) . .
C7 N1 C11 C12 172.4(15) . .
C7 C8 C9 C10 0(3) . .
C8 C9 C10 C11 -3(3) . .
C8 C9 C10 C15 -178.8(17) . .
C9 C10 C11 N1 8(2) . .
C9 C10 C11 C12 -174.8(17) . .
C9 C10 C15 C14 175.7(18) . .
C10 C11 C12 C13 1(3) . .
C11 N1 C7 C6 -179.3(14) . .
C11 N1 C7 C8 8(2) . .
C11 C10 C15 C14 0(3) . .
C11 C12 C13 C14 -4(3) . .
C12 C13 C14 C15 5(3) . .
C13 C14 C15 C10 -3(3) . .
C15 C10 C11 N1 -175.7(15) . .
C15 C10 C11 C12 1(2) . .
C16 N2 C20 C19 -2(2) . .
C16 C16 C17 C18 -178.0(18) 2_655 .
C16 C17 C18 C19 4(3) . .
C17 C18 C19 C20 -5(3) . .
C18 C19 C20 N2 4(3) . .
C20 N2 C16 C16 177.5(16) . 2_655
C20 N2 C16 C17 2(2) . .
Ir2 N3 C27 C26 -8.2(16) . .
Ir2 N3 C27 C28 170.2(12) . .
Ir2 N3 C31 C30 -162.5(11) . .
Ir2 N3 C31 C32 16(2) . .
Ir2 N4 C36 C36 0(2) . 2_656
Ir2 N4 C36 C37 -172.8(12) . .
Ir2 N4 C40 C39 172.5(12) . .
Ir2 C21 C22 C23 178.1(11) . .
Ir2 C21 C26 C25 -177.0(13) . .
Ir2 C21 C26 C27 -1.1(17) . .
N3 C27 C28 C29 -4(2) . .
N3 C31 C32 C33 -177.6(14) . .
N4 C36 C37 C38 -6(2) . .
C21 C22 C23 C24 -4(3) . .
C21 C26 C27 N3 6.4(19) . .
C21 C26 C27 C28 -172.0(15) . .
C22 C21 C26 C25 -1(2) . .
C22 C21 C26 C27 174.6(13) . .
C22 C23 C24 C25 3(3) . .
C23 C24 C25 C26 -1(2) . .
C24 C25 C26 C21 0(2) . .
C24 C25 C26 C27 -175.4(14) . .
C25 C26 C27 N3 -177.4(14) . .
C25 C26 C27 C28 4(2) . .
C26 C21 C22 C23 3(2) . .
C26 C27 C28 C29 174.4(15) . .
C27 N3 C31 C30 10(2) . .
C27 N3 C31 C32 -171.5(14) . .
C27 C28 C29 C30 4(2) . .
C28 C29 C30 C31 3(2) . .
C28 C29 C30 C35 174.1(15) . .
C29 C30 C31 N3 -10(2) . .
C29 C30 C31 C32 171.4(15) . .
C29 C30 C35 C34 -175.1(16) . .
C30 C31 C32 C33 1(2) . .
C31 N3 C27 C26 178.1(13) . .
C31 N3 C27 C28 -4(2) . .
C31 C30 C35 C34 -4(2) . .
C31 C32 C33 C34 2(2) . .
C32 C33 C34 C35 -5(3) . .
C33 C34 C35 C30 6(3) . .
C35 C30 C31 N3 178.6(14) . .
C35 C30 C31 C32 0(2) . .
C36 N4 C40 C39 -10(2) . .
C36 C36 C37 C38 -177.7(18) 2_656 .
C36 C37 C38 C39 3(3) . .
C37 C38 C39 C40 -3(3) . .
C38 C39 C40 N4 6(2) . .
C40 N4 C36 C36 -178.2(16) . 2_656
C40 N4 C36 C37 9(2) . .
C41 C42 C43 C44 2(2) . .
C41 C42 C43 C47 -176.2(16) . .
C42 C41 C46 C45 2(2) . .
C42 C41 B1 C49 -46.3(17) . .
C42 C41 B1 C57 77.4(16) . .
C42 C41 B1 C65 -161.1(13) . .
C42 C43 C44 C45 1(2) . .
C42 C43 C47 F1 -129.8(19) . .
C42 C43 C47 F2 110(2) . .
C42 C43 C47 F3 -8(3) . .
C43 C44 C45 C46 -2(2) . .
C43 C44 C45 C48 -176.4(15) . .
C44 C43 C47 F1 52(3) . .
C44 C43 C47 F2 -68(2) . .
C44 C43 C47 F3 174.4(16) . .
C44 C45 C46 C41 0(2) . .
C44 C45 C48 F4 1(2) . .
C44 C45 C48 F5 128.4(17) . .
C44 C45 C48 F6 -112.2(17) . .
C46 C41 C42 C43 -3(2) . .
C46 C41 B1 C49 136.2(12) . .
C46 C41 B1 C57 -100.2(14) . .
C46 C41 B1 C65 21.3(17) . .
C46 C45 C48 F4 -173.3(14) . .
C46 C45 C48 F5 -46(2) . .
C46 C45 C48 F6 73.1(19) . .
C47 C43 C44 C45 178.8(16) . .
C48 C45 C46 C41 175.1(14) . .
C49 C50 C51 C52 1(3) . .
C49 C50 C51 C55 -177.1(16) . .
C50 C49 C54 C53 -2(2) . .
C50 C49 B1 C41 -21.5(18) . .
C50 C49 B1 C57 -138.0(14) . .
C50 C49 B1 C65 96.8(15) . .
C50 C51 C52 C53 0(3) . .
C50 C51 C55 F7 32(3) . .
C50 C51 C55 F8 -88(2) . .
C50 C51 C55 F9 152.5(18) . .
C51 C52 C53 C54 -2(2) . .
C51 C52 C53 C56 178.8(18) . .
C52 C51 C55 F7 -145.6(19) . .
C52 C51 C55 F8 94(2) . .
C52 C51 C55 F9 -25(3) . .
C52 C53 C54 C49 3(2) . .
C52 C53 C56 F10 -104(2) . .
C52 C53 C56 F11 138.3(19) . .
C52 C53 C56 F12 24(3) . .
C54 C49 C50 C51 0(2) . .
C54 C49 B1 C41 164.8(12) . .
C54 C49 B1 C57 48.3(17) . .
C54 C49 B1 C65 -76.9(15) . .
C54 C53 C56 F10 77(2) . .
C54 C53 C56 F11 -41(3) . .
C54 C53 C56 F12 -155.9(17) . .
C55 C51 C52 C53 177.9(18) . .
C56 C53 C54 C49 -177.8(16) . .
C57 C58 C59 C60 2(3) . .
C57 C58 C59 C64 -178.8(17) . .
C58 C57 C62 C61 0(2) . .
C58 C57 B1 C41 76.9(15) . .
C58 C57 B1 C49 -163.4(12) . .
C58 C57 B1 C65 -42.6(17) . .
C58 C59 C60 C61 -1(3) . .
C58 C59 C64 F16 78(3) . .
C58 C59 C64 F17 -154.5(19) . .
C58 C59 C64 F18 -38(3) . .
C59 C60 C61 C62 -1(3) . .
C59 C60 C61 C63 177.2(19) . .
C60 C59 C64 F16 -102(2) . .
C60 C59 C64 F17 25(3) . .
C60 C59 C64 F18 141.7(19) . .
C60 C61 C62 C57 1(3) . .
C60 C61 C63 F13 -31(3) . .
C60 C61 C63 F14 80(2) . .
C60 C61 C63 F15 -152(2) . .
C62 C57 C58 C59 -1(2) . .
C62 C57 B1 C41 -95.4(15) . .
C62 C57 B1 C49 24.3(18) . .
C62 C57 B1 C65 145.1(13) . .
C62 C61 C63 F13 146.8(18) . .
C62 C61 C63 F14 -102(2) . .
C62 C61 C63 F15 26(3) . .
C63 C61 C62 C57 -176.7(17) . .
C64 C59 C60 C61 179.8(18) . .
C65 C66 C67 C68 -1(3) . .
C65 C66 C67 C72 179.2(19) . .
C66 C65 C70 C69 -6(2) . .
C66 C65 B1 C41 52.9(17) . .
C66 C65 B1 C49 -64.9(15) . .
C66 C65 B1 C57 168.5(12) . .
C66 C67 C68 C69 -2(3) . .
C66 C67 C72 F22 -180(2) . .
C66 C67 C72 F23 48(3) . .
C66 C67 C72 F24 -56(3) . .
C67 C68 C69 C70 0(3) . .
C67 C68 C69 C71 -179(2) . .
C68 C67 C72 F22 0(4) . .
C68 C67 C72 F23 -132(2) . .
C68 C67 C72 F24 124(2) . .
C68 C69 C70 C65 3(3) . .
C68 C69 C71 F19 -34(3) . .
C68 C69 C71 F20 84(3) . .
C68 C69 C71 F21 -149(2) . .
C70 C65 C66 C67 4(2) . .
C70 C65 B1 C41 -131.0(15) . .
C70 C65 B1 C49 111.2(15) . .
C70 C65 B1 C57 -15(2) . .
C70 C69 C71 F19 148(2) . .
C70 C69 C71 F20 -95(3) . .
C70 C69 C71 F21 32(3) . .
C71 C69 C70 C65 -177.7(19) . .
C72 C67 C68 C69 178(2) . .
B1 C41 C42 C43 179.4(14) . .
B1 C41 C46 C45 179.7(13) . .
B1 C49 C50 C51 -173.8(14) . .
B1 C49 C54 C53 172.3(14) . .
B1 C57 C58 C59 -174.2(14) . .
B1 C57 C62 C61 172.4(14) . .
B1 C65 C66 C67 -179.2(14) . .
B1 C65 C70 C69 178.3(15) . .
