#------------------------------------------------------------------------------
#$Date: 2023-07-13 02:08:08 +0300 (Thu, 13 Jul 2023) $
#$Revision: 285190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713458.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_7713458
loop_
_publ_author_name
'Liu, Sen'
'Wang, Mengyun'
'Hou, Tianjiao'
'Shen, Xuan'
_publ_section_title
;
 Unprecedented hetero-coordinated Ir(C^N)2tmd complexes containing both
 five- and six-membered Ir-(C^N) rings based on phenanthrylpyridine
 ligands: Syntheses, crystal structures and photophysical properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01809A
_journal_year                    2023
_chemical_formula_moiety         'C49 H41 F2 Ir N2 O2, 0.5[CH3CN]'
_chemical_formula_sum            'C50 H42.5 F2 Ir N2.5 O2'
_chemical_formula_weight         940.56
_chemical_name_systematic        Ir(phpyr-F)2tmd
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.426(2)
_cell_length_b                   32.426(2)
_cell_length_c                   20.568(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.876
_cell_measurement_theta_min      2.175
_cell_volume                     18729(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44159
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         1.256
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             8478
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                6004
_reflns_number_total             7088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01809a2.cif
_cod_data_source_block           167
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C50 H42.50 F2 Ir N2.50 O2'
_cod_database_code               7713458
_shelx_shelxl_version_number     2018/3
_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   0.677
_shelx_estimated_absorpt_t_min   0.562
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42A \\sim C43-C42
 with sigma of 0.02
 C42A-C40A \\sim C42-C40
 with sigma of 0.02
 C39-C43 \\sim C39A-C43
 with sigma of 0.04
 C40-C43 \\sim C40A-C43
 with sigma of 0.04
 C42-C39 \\sim C42A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C39A \\sim C42A \\sim C40A \\sim C41A \\sim C43: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C40 \\sim C42 \\sim C41 \\sim C39 \\sim C43: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C7 \\sim C12 \\sim C11 \\sim C9 \\sim C10 \\sim C8: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C40A, C39A, C42A, C41A, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C42A)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=FVAR(1)
 Fixed Z: Ir1(0.530429)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C10(H10), C9(H9), C8(H8), C13(H13),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
  C30(H30), C29(H29), C28(H28), C35(H35), C36(H36), C38(H38), C44(H44)
6.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C31(C30,C29,C28,C27,C32)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C39A(H39D,H39E,H39F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 198 electrons were 
found in a volume of 1620Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH3CN] per Asymmetric Unit 
which account for 198 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.17551(2) 0.34724(2) 0.530429 0.04164(16) Uani 1 1 d . . . . .
F1 F 0.0270(4) 0.3626(4) 0.4790(6) 0.138(5) Uani 1 1 d . . . . .
F2 F 0.3413(3) 0.3572(3) 0.4810(5) 0.101(3) Uani 1 1 d . . . . .
O1 O 0.1650(3) 0.2938(2) 0.4610(4) 0.0571(16) Uani 1 1 d . . . . .
O2 O 0.1821(3) 0.3912(3) 0.4496(4) 0.0583(17) Uani 1 1 d . . . . .
N1 N 0.1046(3) 0.3192(3) 0.5275(4) 0.0508(19) Uani 1 1 d . . . . .
N2 N 0.2468(2) 0.3782(3) 0.5269(4) 0.0468(19) Uani 1 1 d . . . . .
C1 C 0.1329(4) 0.2571(5) 0.6077(7) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.1699(3) 0.3040(3) 0.6037(5) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.2065(4) 0.3175(4) 0.6488(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.230709 0.349143 0.649969 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2080(5) 0.2855(4) 0.6921(6) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.232216 0.296188 0.722878 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1748(6) 0.2395(5) 0.6895(7) 0.087(4) Uani 1 1 d . . . . .
H5 H 0.177923 0.217865 0.715941 0.105 Uiso 1 1 calc R U . . .
C6 C 0.1355(5) 0.2230(4) 0.6479(7) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.0999(4) 0.1732(3) 0.6427(6) 0.110(3) Uani 1 1 d G U . . .
C12 C 0.0627(4) 0.1590(4) 0.5987(6) 0.109(3) Uani 1 1 d G U . . .
C11 C 0.0285(4) 0.1111(4) 0.5930(6) 0.132(4) Uani 1 1 d G U . . .
H11 H 0.003659 0.101598 0.563527 0.159 Uiso 1 1 calc R U . . .
C10 C 0.0316(4) 0.0774(3) 0.6313(7) 0.142(4) Uani 1 1 d G U . . .
H10 H 0.008719 0.045352 0.627470 0.170 Uiso 1 1 calc R U . . .
C9 C 0.0688(5) 0.0916(4) 0.6753(7) 0.147(4) Uani 1 1 d G U . . .
H9 H 0.070808 0.069030 0.700969 0.176 Uiso 1 1 calc R U . . .
C8 C 0.1029(4) 0.1395(4) 0.6811(6) 0.129(4) Uani 1 1 d G U . . .
H8 H 0.127836 0.148954 0.710524 0.155 Uiso 1 1 calc R U . . .
C13 C 0.0568(4) 0.1930(5) 0.5650(8) 0.101(5) Uani 1 1 d . . . . .
H13 H 0.030236 0.182715 0.538320 0.121 Uiso 1 1 calc R U . . .
C14 C 0.0882(4) 0.2409(4) 0.5694(6) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.0726(4) 0.2743(4) 0.5437(6) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.0238(4) 0.2593(5) 0.5391(9) 0.099(5) Uani 1 1 d . . . . .
H16 H 0.001674 0.228243 0.551031 0.119 Uiso 1 1 calc R U . . .
C17 C 0.0079(5) 0.2886(6) 0.5178(8) 0.101(5) Uani 1 1 d . U . . .
H17 H -0.024494 0.278266 0.516129 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0404(6) 0.3333(6) 0.4991(8) 0.096(4) Uani 1 1 d . . . . .
C19 C 0.0875(5) 0.3481(5) 0.5068(7) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.109363 0.379748 0.497530 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1928(4) 0.4033(4) 0.5888(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.1645(4) 0.4121(3) 0.6326(5) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.1207(4) 0.3732(4) 0.6563(5) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.110060 0.342705 0.640321 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0946(4) 0.3802(5) 0.7016(6) 0.079(4) Uani 1 1 d . . . . .
H23 H 0.066717 0.354569 0.717637 0.095 Uiso 1 1 calc R U . . .
C24 C 0.1096(6) 0.4260(6) 0.7241(7) 0.092(4) Uani 1 1 d . . . . .
H24 H 0.090465 0.430902 0.753173 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1516(5) 0.4637(5) 0.7045(7) 0.086(4) Uani 1 1 d . . . . .
H25 H 0.161525 0.493716 0.721946 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1798(4) 0.4580(4) 0.6584(5) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.2955(3) 0.5275(3) 0.5685(6) 0.119(6) Uani 1 1 d G . . . .
H31 H 0.314557 0.521769 0.540409 0.143 Uiso 1 1 calc R U . . .
C30 C 0.3085(3) 0.5739(3) 0.5855(7) 0.139(7) Uani 1 1 d G U . . .
H30 H 0.336231 0.599252 0.568827 0.167 Uiso 1 1 calc R U . . .
C29 C 0.2799(4) 0.5824(2) 0.6275(7) 0.128(6) Uani 1 1 d G U . . .
H29 H 0.288605 0.613444 0.638860 0.153 Uiso 1 1 calc R U . . .
C28 C 0.2384(3) 0.5445(3) 0.6524(6) 0.112(5) Uani 1 1 d G . . . .
H28 H 0.219305 0.550154 0.680475 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2254(3) 0.4980(3) 0.6354(5) 0.072(3) Uani 1 1 d G . . . .
C32 C 0.2539(3) 0.4895(2) 0.5934(5) 0.076(4) Uani 1 1 d G . . . .
C33 C 0.2404(4) 0.4400(3) 0.5761(5) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.2710(3) 0.4247(3) 0.5485(5) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.3209(4) 0.4480(4) 0.5486(6) 0.076(3) Uani 1 1 d . . . . .
H35 H 0.338193 0.478859 0.564856 0.091 Uiso 1 1 calc R U . . .
C36 C 0.3440(4) 0.4262(4) 0.5254(8) 0.083(4) Uani 1 1 d . . . . .
H36 H 0.377135 0.442247 0.524366 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3187(4) 0.3805(4) 0.5034(6) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.2701(4) 0.3570(4) 0.5061(6) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.253013 0.325349 0.492939 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2063(14) 0.2510(15) 0.385(2) 0.068(7) Uani 0.36(3) 1 d D U P A 1
H39A H 0.210941 0.253385 0.431219 0.101 Uiso 0.36(3) 1 calc R U P A 1
H39B H 0.232927 0.277342 0.364207 0.101 Uiso 0.36(3) 1 calc R U P A 1
H39C H 0.203506 0.221702 0.369879 0.101 Uiso 0.36(3) 1 calc R U P A 1
C40 C 0.1185(14) 0.2077(12) 0.401(3) 0.081(9) Uani 0.36(3) 1 d D U P A 1
H40A H 0.100659 0.184185 0.368476 0.122 Uiso 0.36(3) 1 calc R U P A 1
H40B H 0.098122 0.216816 0.422707 0.122 Uiso 0.36(3) 1 calc R U P A 1
H40C H 0.130980 0.194612 0.432036 0.122 Uiso 0.36(3) 1 calc R U P A 1
C41 C 0.1564(19) 0.2505(17) 0.293(2) 0.077(9) Uani 0.36(3) 1 d . U P A 1
H41A H 0.186451 0.273539 0.274915 0.115 Uiso 0.36(3) 1 calc R U P A 1
H41B H 0.132353 0.257935 0.280218 0.115 Uiso 0.36(3) 1 calc R U P A 1
H41C H 0.147944 0.219333 0.277873 0.115 Uiso 0.36(3) 1 calc R U P A 1
C42 C 0.1602(12) 0.2519(9) 0.368(2) 0.064(5) Uani 0.36(3) 1 d D U P A 1
C43 C 0.1660(4) 0.2975(4) 0.3986(6) 0.061(2) Uani 1 1 d D U . . .
C44 C 0.1728(5) 0.3389(7) 0.3645(8) 0.067(4) Uani 1 1 d . . . . .
H44 H 0.172899 0.337273 0.319401 0.080 Uiso 1 1 calc R U . . .
C45 C 0.1793(4) 0.3807(4) 0.3904(6) 0.054(3) Uani 1 1 d . . . . .
C46 C 0.1879(5) 0.4225(4) 0.3451(6) 0.068(3) Uani 1 1 d . . . . .
C47 C 0.1780(6) 0.4092(6) 0.2738(6) 0.091(4) Uani 1 1 d . . . . .
H47A H 0.195681 0.394300 0.259999 0.137 Uiso 1 1 calc R U . . .
H47B H 0.187426 0.437426 0.248493 0.137 Uiso 1 1 calc R U . . .
H47C H 0.144568 0.387543 0.267805 0.137 Uiso 1 1 calc R U . . .
C48 C 0.1566(7) 0.4416(7) 0.3678(8) 0.121(6) Uani 1 1 d . U . . .
H48A H 0.123869 0.416694 0.366143 0.181 Uiso 1 1 calc R U . . .
H48B H 0.161126 0.467324 0.340135 0.181 Uiso 1 1 calc R U . . .
H48C H 0.164803 0.452833 0.411699 0.181 Uiso 1 1 calc R U . . .
C49 C 0.2410(6) 0.4607(7) 0.3507(13) 0.127(8) Uani 1 1 d . . . . .
H49A H 0.249672 0.467057 0.395777 0.191 Uiso 1 1 calc R U . . .
H49B H 0.246326 0.489462 0.329841 0.191 Uiso 1 1 calc R U . . .
H49C H 0.260091 0.449492 0.330067 0.191 Uiso 1 1 calc R U . . .
C40A C 0.1068(6) 0.2155(9) 0.3647(16) 0.075(6) Uani 0.64(3) 1 d D U P A 2
H40D H 0.097408 0.209124 0.409520 0.112 Uiso 0.64(3) 1 calc R U P A 2
H40E H 0.102523 0.187037 0.344320 0.112 Uiso 0.64(3) 1 calc R U P A 2
H40F H 0.087499 0.226079 0.342937 0.112 Uiso 0.64(3) 1 calc R U P A 2
C41A C 0.1788(9) 0.2676(10) 0.2884(11) 0.066(5) Uani 0.64(3) 1 d . U P A 2
H41D H 0.161706 0.280248 0.265631 0.099 Uiso 0.64(3) 1 calc R U P A 2
H41E H 0.174325 0.239467 0.266522 0.099 Uiso 0.64(3) 1 calc R U P A 2
H41F H 0.212075 0.290919 0.289218 0.099 Uiso 0.64(3) 1 calc R U P A 2
C39A C 0.1858(10) 0.2332(9) 0.3967(12) 0.075(5) Uani 0.64(3) 1 d D U P A 2
H39D H 0.215222 0.242012 0.374876 0.112 Uiso 0.64(3) 1 calc R U P A 2
H39E H 0.166368 0.199118 0.397516 0.112 Uiso 0.64(3) 1 calc R U P A 2
H39F H 0.192303 0.245103 0.440480 0.112 Uiso 0.64(3) 1 calc R U P A 2
C42A C 0.1594(7) 0.2545(6) 0.3605(11) 0.061(3) Uani 0.64(3) 1 d D U P A 2
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'
F F 0.0171 0.0103 '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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O2 Ir1 O1 86.8(3) . . ?
N1 Ir1 O1 86.0(3) . . ?
N1 Ir1 O2 89.4(4) . . ?
N1 Ir1 N2 175.5(4) . . ?
N1 Ir1 C20 99.6(4) . . ?
N2 Ir1 O1 93.3(3) . . ?
N2 Ir1 O2 86.1(3) . . ?
N2 Ir1 C20 80.8(4) . . ?
C2 Ir1 O1 90.7(3) . . ?
C2 Ir1 O2 177.4(3) . . ?
C2 Ir1 N1 91.3(4) . . ?
C2 Ir1 N2 93.2(4) . . ?
C2 Ir1 C20 94.0(4) . . ?
C20 Ir1 O1 172.6(4) . . ?
C20 Ir1 O2 88.4(4) . . ?
C43 O1 Ir1 127.1(7) . . ?
C45 O2 Ir1 127.2(7) . . ?
C15 N1 Ir1 125.1(7) . . ?
C15 N1 C19 117.4(10) . . ?
C19 N1 Ir1 117.5(8) . . ?
C34 N2 Ir1 114.7(6) . . ?
C38 N2 Ir1 124.5(7) . . ?
C38 N2 C34 120.8(8) . . ?
C2 C1 C6 122.1(11) . . ?
C2 C1 C14 120.6(12) . . ?
C6 C1 C14 117.3(11) . . ?
C1 C2 Ir1 122.4(9) . . ?
C1 C2 C3 116.1(10) . . ?
C3 C2 Ir1 121.1(7) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(10) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(11) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.2(13) . . ?
C5 C6 C1 117.2(10) . . ?
C5 C6 C7 122.5(12) . . ?
C12 C7 C6 119.6(10) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 C6 120.4(10) . . ?
C7 C12 C13 120.1(10) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 119.5(10) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(14) . . ?
C14 C13 H13 118.5 . . ?
C1 C14 C15 123.3(9) . . ?
C13 C14 C1 118.3(13) . . ?
C13 C14 C15 117.8(12) . . ?
N1 C15 C14 120.9(9) . . ?
N1 C15 C16 119.0(13) . . ?
C16 C15 C14 120.0(12) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(15) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.3(14) . . ?
C18 C17 H17 120.8 . . ?
F1 C18 C17 120.5(15) . . ?
F1 C18 C19 120.4(15) . . ?
C17 C18 C19 118.8(15) . . ?
N1 C19 H19 118.0 . . ?
C18 C19 N1 124.0(14) . . ?
C18 C19 H19 118.0 . . ?
C21 C20 Ir1 130.4(8) . . ?
C21 C20 C33 119.3(10) . . ?
C33 C20 Ir1 109.9(7) . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 C26 121.9(10) . . ?
C26 C21 C22 118.1(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(11) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(12) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(12) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(11) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 118.5(9) . . ?
C25 C26 C21 119.1(11) . . ?
C25 C26 C27 122.4(10) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C32 C27 C26 119.8(6) . . ?
C32 C27 C28 120.0 . . ?
C31 C32 C33 120.1(7) . . ?
C27 C32 C31 120.0 . . ?
C27 C32 C33 119.9(7) . . ?
C20 C33 C32 118.1(9) . . ?
C20 C33 C34 115.7(9) . . ?
C34 C33 C32 126.2(9) . . ?
N2 C34 C33 113.1(8) . . ?
N2 C34 C35 117.6(10) . . ?
C35 C34 C33 128.7(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(11) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(11) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 F2 120.9(11) . . ?
C36 C37 C38 119.5(11) . . ?
C38 C37 F2 119.6(11) . . ?
N2 C38 C37 121.6(11) . . ?
N2 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C39 H39A 109.5 . . ?
C42 C39 H39B 109.5 . . ?
C42 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C39 C42 C41 107(3) . . ?
C40 C42 C39 107(3) . . ?
C40 C42 C41 113(3) . . ?
C43 C42 C39 106(2) . . ?
C43 C42 C40 110(2) . . ?
C43 C42 C41 114(3) . . ?
O1 C43 C42 109.2(19) . . ?
O1 C43 C44 124.1(11) . . ?
O1 C43 C42A 116.2(12) . . ?
C44 C43 C42 127(2) . . ?
C44 C43 C42A 119.6(14) . . ?
C43 C44 H44 116.1 . . ?
C45 C44 C43 127.8(15) . . ?
C45 C44 H44 116.1 . . ?
O2 C45 C44 126.9(12) . . ?
O2 C45 C46 112.8(10) . . ?
C44 C45 C46 120.2(12) . . ?
C47 C46 C45 114.4(11) . . ?
C47 C46 C49 107.0(14) . . ?
C48 C46 C45 108.0(10) . . ?
C48 C46 C47 109.0(11) . . ?
C48 C46 C49 110.9(15) . . ?
C49 C46 C45 107.4(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42A C40A H40D 109.5 . . ?
C42A C40A H40E 109.5 . . ?
C42A C40A H40F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C42A C41A H41D 109.5 . . ?
C42A C41A H41E 109.5 . . ?
C42A C41A H41F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C42A C39A H39D 109.5 . . ?
C42A C39A H39E 109.5 . . ?
C42A C39A H39F 109.5 . . ?
C43 C42A C40A 108.4(15) . . ?
C43 C42A C41A 112.5(16) . . ?
C43 C42A C39A 108.0(15) . . ?
C40A C42A C41A 113.7(19) . . ?
C40A C42A C39A 104.0(18) . . ?
C39A C42A C41A 109.8(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.137(7) . ?
Ir1 O2 2.131(8) . ?
Ir1 N1 2.006(8) . ?
Ir1 N2 2.010(7) . ?
Ir1 C2 2.005(10) . ?
Ir1 C20 2.010(11) . ?
F1 C18 1.297(18) . ?
F2 C37 1.367(14) . ?
O1 C43 1.290(13) . ?
O2 C45 1.255(13) . ?
N1 C15 1.341(14) . ?
N1 C19 1.376(14) . ?
N2 C34 1.380(12) . ?
N2 C38 1.320(14) . ?
C1 C2 1.390(15) . ?
C1 C6 1.418(18) . ?
C1 C14 1.495(17) . ?
C2 C3 1.392(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.337(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(19) . ?
C6 C7 1.445(13) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.397(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(15) . ?
C14 C15 1.501(17) . ?
C15 C16 1.406(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 C19 1.359(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(14) . ?
C20 C33 1.425(15) . ?
C21 C22 1.434(14) . ?
C21 C26 1.414(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(16) . ?
C26 C27 1.475(13) . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C32 1.3900 . ?
C32 C33 1.482(11) . ?
C33 C34 1.432(15) . ?
C34 C35 1.400(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.352(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(17) . ?
C37 C38 1.366(15) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C42 1.55(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C42 1.55(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.55(6) . ?
C42 C43 1.53(2) . ?
C43 C44 1.43(2) . ?
C43 C42A 1.518(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.37(2) . ?
C45 C46 1.550(16) . ?
C46 C47 1.517(18) . ?
C46 C48 1.503(18) . ?
C46 C49 1.54(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C40A C42A 1.54(2) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C41A C42A 1.58(3) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C39A C42A 1.54(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C43 C42 176.1(14) . . . . ?
Ir1 O1 C43 C44 -2.5(16) . . . . ?
Ir1 O1 C43 C42A 177.6(10) . . . . ?
Ir1 O2 C45 C44 -2.3(18) . . . . ?
Ir1 O2 C45 C46 -177.7(7) . . . . ?
Ir1 N1 C15 C14 2.9(14) . . . . ?
Ir1 N1 C15 C16 -179.8(10) . . . . ?
Ir1 N1 C19 C18 176.4(10) . . . . ?
Ir1 N2 C34 C33 6.5(11) . . . . ?
Ir1 N2 C34 C35 178.7(8) . . . . ?
Ir1 N2 C38 C37 178.3(8) . . . . ?
Ir1 C2 C3 C4 -167.2(8) . . . . ?
Ir1 C20 C21 C22 20.4(14) . . . . ?
Ir1 C20 C21 C26 -165.1(8) . . . . ?
Ir1 C20 C33 C32 156.7(8) . . . . ?
Ir1 C20 C33 C34 -24.7(11) . . . . ?
F1 C18 C19 N1 -179.6(13) . . . . ?
F2 C37 C38 N2 -179.4(11) . . . . ?
O1 C43 C44 C45 0(2) . . . . ?
O1 C43 C42A C40A 74(2) . . . . ?
O1 C43 C42A C41A -159.7(14) . . . . ?
O1 C43 C42A C39A -38(2) . . . . ?
O2 C45 C46 C47 -171.8(11) . . . . ?
O2 C45 C46 C48 -50.2(14) . . . . ?
O2 C45 C46 C49 69.6(16) . . . . ?
N1 C15 C16 C17 1(2) . . . . ?
N2 C34 C35 C36 3.1(17) . . . . ?
C1 C2 C3 C4 4.8(15) . . . . ?
C1 C6 C7 C12 -0.8(14) . . . . ?
C1 C6 C7 C8 178.6(8) . . . . ?
C1 C14 C15 N1 30.2(16) . . . . ?
C1 C14 C15 C16 -147.0(13) . . . . ?
C2 C1 C6 C5 7.1(16) . . . . ?
C2 C1 C6 C7 -169.8(10) . . . . ?
C2 C1 C14 C13 167.6(10) . . . . ?
C2 C1 C14 C15 -21.5(16) . . . . ?
C2 C3 C4 C5 3.0(17) . . . . ?
C3 C4 C5 C6 -6.1(18) . . . . ?
C4 C5 C6 C1 1.2(17) . . . . ?
C4 C5 C6 C7 178.0(10) . . . . ?
C5 C6 C7 C12 -177.6(9) . . . . ?
C5 C6 C7 C8 1.9(14) . . . . ?
C6 C1 C2 Ir1 162.0(8) . . . . ?
C6 C1 C2 C3 -9.8(15) . . . . ?
C6 C1 C14 C13 -12.6(15) . . . . ?
C6 C1 C14 C15 158.2(10) . . . . ?
C6 C7 C12 C11 179.4(10) . . . . ?
C6 C7 C12 C13 -7.1(13) . . . . ?
C6 C7 C8 C9 -179.4(10) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C12 C13 C14 4.8(16) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C14 C1 5.2(17) . . . . ?
C12 C13 C14 C15 -166.2(11) . . . . ?
C11 C12 C13 C14 178.3(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 173.4(11) . . . . ?
C13 C12 C11 C10 -173.5(11) . . . . ?
C13 C14 C15 N1 -158.9(11) . . . . ?
C13 C14 C15 C16 23.8(17) . . . . ?
C14 C1 C2 Ir1 -18.3(13) . . . . ?
C14 C1 C2 C3 169.9(10) . . . . ?
C14 C1 C6 C5 -172.6(10) . . . . ?
C14 C1 C6 C7 10.5(15) . . . . ?
C14 C15 C16 C17 178.2(13) . . . . ?
C15 N1 C19 C18 -3.3(18) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 F1 -179.4(15) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C17 C18 C19 N1 6(2) . . . . ?
C19 N1 C15 C14 -177.4(10) . . . . ?
C19 N1 C15 C16 -0.1(16) . . . . ?
C20 C21 C22 C23 175.4(11) . . . . ?
C20 C21 C26 C25 -176.0(10) . . . . ?
C20 C21 C26 C27 4.0(14) . . . . ?
C20 C33 C34 N2 12.3(13) . . . . ?
C20 C33 C34 C35 -158.8(11) . . . . ?
C21 C20 C33 C32 -17.4(15) . . . . ?
C21 C20 C33 C34 161.2(9) . . . . ?
C21 C22 C23 C24 2.0(18) . . . . ?
C21 C26 C27 C28 170.8(8) . . . . ?
C21 C26 C27 C32 -5.3(12) . . . . ?
C22 C21 C26 C25 -1.4(14) . . . . ?
C22 C21 C26 C27 178.6(9) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -0.5(18) . . . . ?
C24 C25 C26 C27 179.5(12) . . . . ?
C25 C26 C27 C28 -9.2(13) . . . . ?
C25 C26 C27 C32 174.8(9) . . . . ?
C26 C21 C22 C23 0.7(15) . . . . ?
C26 C27 C32 C31 176.1(9) . . . . ?
C26 C27 C32 C33 -4.8(12) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C31 C32 C33 C20 -164.7(8) . . . . ?
C31 C32 C33 C34 16.8(14) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 C33 -179.2(10) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 -176.1(9) . . . . ?
C29 C28 C27 C32 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C32 C33 179.2(10) . . . . ?
C27 C32 C33 C20 16.2(13) . . . . ?
C27 C32 C33 C34 -162.3(9) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C33 C34 N2 -169.2(9) . . . . ?
C32 C33 C34 C35 19.8(18) . . . . ?
C33 C20 C21 C22 -166.9(10) . . . . ?
C33 C20 C21 C26 7.6(15) . . . . ?
C33 C34 C35 C36 173.8(12) . . . . ?
C34 N2 C38 C37 -1.9(15) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C35 C36 C37 F2 -178.6(12) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 N2 3.0(18) . . . . ?
C38 N2 C34 C33 -173.3(9) . . . . ?
C38 N2 C34 C35 -1.1(14) . . . . ?
C39 C42 C43 O1 -68(3) . . . . ?
C39 C42 C43 C44 110(3) . . . . ?
C40 C42 C43 O1 47(3) . . . . ?
C40 C42 C43 C44 -135(3) . . . . ?
C41 C42 C43 O1 175(3) . . . . ?
C41 C42 C43 C44 -7(4) . . . . ?
C42 C43 C44 C45 -178.4(19) . . . . ?
C43 C44 C45 O2 3(2) . . . . ?
C43 C44 C45 C46 177.9(11) . . . . ?
C44 C43 C42A C40A -106.3(19) . . . . ?
C44 C43 C42A C41A 20(2) . . . . ?
C44 C43 C42A C39A 141.7(18) . . . . ?
C44 C45 C46 C47 12.4(17) . . . . ?
C44 C45 C46 C48 134.0(13) . . . . ?
C44 C45 C46 C49 -106.3(17) . . . . ?
C42A C43 C44 C45 179.9(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.293 216.5 32.6 '1.5 CH3CN'
2 0.000 0.000 0.793 216.5 28.4 '1.5 CH3CN'
3 -0.044 0.234 0.196 18.5 0.3 ?
4 -0.054 0.378 0.529 18.5 0.3 ?
5 -0.054 0.568 0.029 18.5 0.0 ?
6 -0.044 0.721 0.696 18.5 0.0 ?
7 0.099 0.388 0.863 18.5 0.3 ?
8 0.099 0.711 0.363 18.5 0.0 ?
9 0.333 0.667 0.459 216.5 28.4 '1.5 CH3CN'
10 0.333 0.667 0.959 216.5 32.6 '1.5 CH3CN'
11 0.279 0.044 0.196 18.5 0.3 ?
12 0.279 0.234 0.696 18.5 0.0 ?
13 0.289 0.388 0.363 18.5 0.0 ?
14 0.289 0.901 0.863 18.5 0.3 ?
15 0.432 0.054 0.529 18.5 0.3 ?
16 0.432 0.378 0.029 18.5 0.0 ?
17 0.667 0.333 0.126 216.5 28.4 '1.5 CH3CN'
18 0.667 0.333 0.626 216.5 32.6 '1.5 CH3CN'
19 0.612 0.711 0.863 18.5 0.3 ?
20 0.612 0.901 0.363 18.5 0.0 ?
21 0.622 0.054 0.029 18.5 0.0 ?
22 0.622 0.568 0.529 18.5 0.3 ?
23 0.766 0.044 0.696 18.5 0.0 ?
24 0.766 0.721 0.196 18.5 0.3 ?
