#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:17:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131234.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_7131234
loop_
_publ_author_name
'Baird, Samuel R.'
'Hupf, Emanuel'
'Watson, Ian C.'
'Ferguson, Michael J.'
'Rivard, Eric'
_publ_section_title
;
 An indium(I) tetramer bound by anionic N-heterocyclic olefins: ambiphilic
 reactivity, transmetallation and a rare indium-imide.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2903
_journal_page_last               2906
_journal_paper_doi               10.1039/d2cc07006e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C52 H49 B F15 In N2 O, C5 H12'
_chemical_formula_sum            'C57 H61 B F15 In N2 O'
_chemical_formula_weight         1200.70
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                107.7613(11)
_cell_angle_beta                 102.8104(12)
_cell_angle_gamma                91.5239(12)
_cell_formula_units_Z            2
_cell_length_a                   10.7833(8)
_cell_length_b                   13.3363(10)
_cell_length_c                   21.1279(16)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.42
_cell_volume                     2807.0(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_min         1.612
_diffrn_source                   'Short anode X-ray tube fine focus 2kW'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Pentane/THF'
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14557
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0321
_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)+(0.0411P)²+1.0816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12804
_reflns_number_total             14557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc07006e3.cif
_cod_data_source_block           riv2225
_cod_depositor_comments
'Adding full bibliography for 7131233--7131238.cif.'
_cod_database_code               7131234
_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_min   0.847
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
In1 In 0.51301(2) 0.59612(2) 0.77662(2) 0.02894(4) Uani 1 1 d . . . . .
F52 F 0.31370(11) 0.64633(8) 0.83576(7) 0.0458(3) Uani 1 1 d . . . . .
F53 F 0.12105(13) 0.66313(10) 0.89694(8) 0.0601(4) Uani 1 1 d . . . . .
F54 F 0.00674(14) 0.49012(12) 0.91176(9) 0.0702(4) Uani 1 1 d . . . . .
F55 F 0.08776(12) 0.29555(10) 0.85983(8) 0.0590(4) Uani 1 1 d . . . . .
F56 F 0.27468(11) 0.27604(8) 0.79520(6) 0.0424(3) Uani 1 1 d . . . . .
F62 F 0.21772(12) 0.49847(9) 0.68201(6) 0.0487(3) Uani 1 1 d . . . . .
F63 F 0.08416(14) 0.38706(13) 0.55719(7) 0.0685(4) Uani 1 1 d . . . . .
F64 F 0.13914(16) 0.18734(13) 0.49525(7) 0.0760(5) Uani 1 1 d . . . . .
F65 F 0.33003(17) 0.10252(11) 0.56385(8) 0.0744(4) Uani 1 1 d . . . . .
F66 F 0.45645(12) 0.20790(9) 0.68962(7) 0.0513(3) Uani 1 1 d . . . . .
F72 F 0.63889(11) 0.36979(10) 0.71942(6) 0.0444(3) Uani 1 1 d . . . . .
F73 F 0.84430(12) 0.29763(11) 0.77966(7) 0.0526(3) Uani 1 1 d . . . . .
F74 F 0.86597(11) 0.28129(11) 0.90777(7) 0.0542(3) Uani 1 1 d . . . . .
F75 F 0.67672(12) 0.34331(11) 0.97313(6) 0.0523(3) Uani 1 1 d . . . . .
F76 F 0.47280(11) 0.41395(10) 0.91483(6) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.62085(13) 0.62845(10) 0.89829(6) 0.0379(3) Uani 1 1 d . . . . .
N1 N 0.58380(15) 0.76979(11) 0.68014(7) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.65414(13) 0.90835(10) 0.76981(7) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.61173(15) 0.80249(12) 0.75051(8) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.60949(18) 0.85486(14) 0.65644(9) 0.0353(4) Uani 1 1 d . . . . .
C3 C 0.65199(17) 0.94012(14) 0.71205(9) 0.0323(3) Uani 1 1 d . . . . .
C4 C 0.60128(16) 0.74467(13) 0.79307(8) 0.0300(3) Uani 1 1 d . . . . .
H4 H 0.643103 0.780008 0.839641 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5907(3) 0.84167(19) 0.58237(11) 0.0540(6) Uani 1 1 d . . . . .
H5A H 0.608362 0.910466 0.576701 0.065 Uiso 1 1 calc R U . . .
H5B H 0.502195 0.813198 0.558354 0.065 Uiso 1 1 calc R U . . .
H5C H 0.649046 0.792660 0.563241 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6897(2) 1.05185(15) 0.71916(11) 0.0435(4) Uani 1 1 d . . . . .
H6A H 0.673821 1.060427 0.673690 0.052 Uiso 1 1 calc R U . . .
H6B H 0.780766 1.069999 0.741798 0.052 Uiso 1 1 calc R U . . .
H6C H 0.639305 1.098742 0.746671 0.052 Uiso 1 1 calc R U . . .
C11 C 0.54483(18) 0.66138(14) 0.63980(8) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.41440(19) 0.63125(15) 0.60739(9) 0.0372(4) Uani 1 1 d . . . . .
C13 C 0.3798(2) 0.52390(17) 0.57019(10) 0.0461(5) Uani 1 1 d . . . . .
H13 H 0.293187 0.500503 0.546442 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4685(2) 0.45195(17) 0.56740(10) 0.0497(5) Uani 1 1 d . . . . .
H14 H 0.441949 0.379286 0.542911 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5960(2) 0.48340(16) 0.59964(10) 0.0452(5) Uani 1 1 d . . . . .
H15 H 0.655881 0.432191 0.596874 0.054 Uiso 1 1 calc R U . . .
C16 C 0.63776(19) 0.58931(15) 0.63614(9) 0.0371(4) Uani 1 1 d . . . . .
C17 C 0.3168(2) 0.71218(17) 0.61162(11) 0.0463(5) Uani 1 1 d . . . . .
H17 H 0.358839 0.778664 0.609841 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1984(3) 0.6769(3) 0.55179(14) 0.0765(8) Uani 1 1 d . . . . .
H18A H 0.139054 0.731628 0.557043 0.092 Uiso 1 1 calc R U . . .
H18B H 0.223961 0.666016 0.508654 0.092 Uiso 1 1 calc R U . . .
H18C H 0.156269 0.610600 0.551318 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2742(2) 0.73945(19) 0.67890(12) 0.0536(5) Uani 1 1 d . . . . .
H19A H 0.211690 0.791528 0.679316 0.064 Uiso 1 1 calc R U . . .
H19B H 0.235087 0.675199 0.682939 0.064 Uiso 1 1 calc R U . . .
H19C H 0.348525 0.769055 0.717501 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7792(2) 0.62547(17) 0.66799(11) 0.0450(5) Uani 1 1 d . . . . .
H20 H 0.785319 0.697270 0.702372 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8473(3) 0.5546(2) 0.70551(18) 0.0794(9) Uani 1 1 d . . . . .
H21A H 0.802746 0.547872 0.739915 0.095 Uiso 1 1 calc R U . . .
H21B H 0.847810 0.484503 0.672730 0.095 Uiso 1 1 calc R U . . .
H21C H 0.935511 0.585613 0.728132 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8467(3) 0.6370(3) 0.61443(16) 0.0919(11) Uani 1 1 d . . . . .
H22A H 0.801633 0.682990 0.590617 0.110 Uiso 1 1 calc R U . . .
H22B H 0.934837 0.668332 0.636727 0.110 Uiso 1 1 calc R U . . .
H22C H 0.847135 0.567222 0.581326 0.110 Uiso 1 1 calc R U . . .
C31 C 0.69621(17) 0.97373(12) 0.84005(8) 0.0306(3) Uani 1 1 d . . . . .
C32 C 0.6041(2) 1.01296(14) 0.87580(10) 0.0388(4) Uani 1 1 d . . . . .
C33 C 0.6480(3) 1.07408(18) 0.94463(12) 0.0595(6) Uani 1 1 d . . . . .
H33 H 0.588119 1.102521 0.970463 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7761(3) 1.0937(2) 0.97546(12) 0.0719(8) Uani 1 1 d . . . . .
H34 H 0.803872 1.135074 1.022362 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8645(3) 1.05406(19) 0.93928(13) 0.0620(7) Uani 1 1 d . . . . .
H35 H 0.952863 1.068594 0.961581 0.074 Uiso 1 1 calc R U . . .
C36 C 0.82747(19) 0.99267(15) 0.87019(11) 0.0414(4) Uani 1 1 d . . . . .
C37 C 0.4631(2) 0.99354(17) 0.84229(12) 0.0478(5) Uani 1 1 d . . . . .
H37 H 0.451904 0.941511 0.795419 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4110(3) 1.0958(2) 0.83384(16) 0.0656(7) Uani 1 1 d . . . . .
H38A H 0.319328 1.081861 0.812004 0.079 Uiso 1 1 calc R U . . .
H38B H 0.424655 1.149776 0.878919 0.079 Uiso 1 1 calc R U . . .
H38C H 0.455788 1.121264 0.805192 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3874(3) 0.9457(2) 0.88070(18) 0.0760(9) Uani 1 1 d . . . . .
H39A H 0.296559 0.934492 0.857134 0.091 Uiso 1 1 calc R U . . .
H39B H 0.418123 0.877763 0.882225 0.091 Uiso 1 1 calc R U . . .
H39C H 0.398788 0.993971 0.927480 0.091 Uiso 1 1 calc R U . . .
C40 C 0.92458(19) 0.94795(18) 0.83011(14) 0.0520(5) Uani 1 1 d . . . . .
H40 H 0.881788 0.929426 0.780339 0.062 Uiso 1 1 calc R U . . .
C41 C 1.0393(3) 1.0279(3) 0.8451(3) 0.1052(14) Uani 1 1 d . . . . .
H41A H 1.099535 0.995715 0.818151 0.126 Uiso 1 1 calc R U . . .
H41B H 1.010551 1.090147 0.832864 0.126 Uiso 1 1 calc R U . . .
H41C H 1.081713 1.049464 0.893986 0.126 Uiso 1 1 calc R U . . .
C42 C 0.9673(3) 0.8468(2) 0.84314(15) 0.0637(7) Uani 1 1 d . . . . .
H42A H 1.030107 0.819358 0.816676 0.076 Uiso 1 1 calc R U . . .
H42B H 1.006252 0.861820 0.892034 0.076 Uiso 1 1 calc R U . . .
H42C H 0.893249 0.793935 0.829094 0.076 Uiso 1 1 calc R U . . .
C51 C 0.30416(15) 0.45922(13) 0.81198(9) 0.0298(3) Uani 1 1 d . . . . .
C52 C 0.25927(17) 0.55545(14) 0.83959(10) 0.0346(4) Uani 1 1 d . . . . .
C53 C 0.16015(19) 0.56727(15) 0.87197(11) 0.0415(4) Uani 1 1 d . . . . .
C54 C 0.10153(19) 0.47988(18) 0.87890(12) 0.0463(5) Uani 1 1 d . . . . .
C55 C 0.14139(18) 0.38182(16) 0.85245(11) 0.0415(4) Uani 1 1 d . . . . .
C56 C 0.23867(16) 0.37381(14) 0.81935(10) 0.0338(4) Uani 1 1 d . . . . .
C61 C 0.34903(17) 0.36239(14) 0.69296(9) 0.0331(4) Uani 1 1 d . . . . .
C62 C 0.24956(18) 0.39979(15) 0.65511(10) 0.0387(4) Uani 1 1 d . . . . .
C63 C 0.1787(2) 0.34365(19) 0.59012(11) 0.0489(5) Uani 1 1 d . . . . .
C64 C 0.2065(2) 0.24390(19) 0.55858(11) 0.0534(6) Uani 1 1 d . . . . .
C65 C 0.3028(2) 0.20134(17) 0.59325(11) 0.0510(5) Uani 1 1 d . . . . .
C66 C 0.36995(19) 0.25949(15) 0.65936(10) 0.0401(4) Uani 1 1 d . . . . .
C71 C 0.53970(16) 0.39053(12) 0.81118(8) 0.0283(3) Uani 1 1 d . . . . .
C72 C 0.64232(17) 0.36099(13) 0.78189(9) 0.0324(3) Uani 1 1 d . . . . .
C73 C 0.75055(17) 0.32476(14) 0.81245(10) 0.0361(4) Uani 1 1 d . . . . .
C74 C 0.76235(17) 0.31668(15) 0.87689(10) 0.0375(4) Uani 1 1 d . . . . .
C75 C 0.66622(17) 0.34731(15) 0.90946(9) 0.0355(4) Uani 1 1 d . . . . .
C76 C 0.55886(16) 0.38352(14) 0.87696(9) 0.0314(3) Uani 1 1 d . . . . .
C81 C 0.5897(2) 0.7007(2) 0.95705(11) 0.0624(7) Uani 1 1 d D . . . .
H81A H 0.563306 0.662282 0.986042 0.075 Uiso 0.530(14) 1 calc R U P A 1
H81B H 0.519385 0.741566 0.942976 0.075 Uiso 0.530(14) 1 calc R U P A 1
H81C H 0.517858 0.668890 0.969079 0.075 Uiso 0.470(14) 1 calc R U P A 2
H81D H 0.565297 0.767103 0.948138 0.075 Uiso 0.470(14) 1 calc R U P A 2
C82A C 0.7111(7) 0.7731(7) 0.9952(5) 0.090(3) Uani 0.530(14) 1 d D . P A 1
H82A H 0.702765 0.843931 0.989672 0.108 Uiso 0.530(14) 1 calc R U P A 1
H82B H 0.729328 0.781230 1.044609 0.108 Uiso 0.530(14) 1 calc R U P A 1
C83A C 0.8090(6) 0.7259(5) 0.9669(4) 0.0571(17) Uani 0.530(14) 1 d D . P A 1
H83A H 0.876051 0.712905 1.003082 0.068 Uiso 0.530(14) 1 calc R U P A 1
H83B H 0.848275 0.774180 0.947646 0.068 Uiso 0.530(14) 1 calc R U P A 1
C82B C 0.7067(7) 0.7215(13) 1.0126(4) 0.087(4) Uani 0.470(14) 1 d D . P A 2
H82C H 0.727774 0.798737 1.035349 0.104 Uiso 0.470(14) 1 calc R U P A 2
H82D H 0.693081 0.689201 1.047294 0.104 Uiso 0.470(14) 1 calc R U P A 2
C83B C 0.8117(9) 0.6765(16) 0.9839(4) 0.121(6) Uani 0.470(14) 1 d D . P A 2
H83C H 0.879668 0.732945 0.990947 0.145 Uiso 0.470(14) 1 calc R U P A 2
H83D H 0.848871 0.624943 1.006032 0.145 Uiso 0.470(14) 1 calc R U P A 2
C84 C 0.7580(2) 0.62548(19) 0.91270(12) 0.0544(6) Uani 1 1 d D . . . .
H84A H 0.790035 0.620017 0.871443 0.065 Uiso 0.530(14) 1 calc R U P A 1
H84B H 0.782592 0.564610 0.928599 0.065 Uiso 0.530(14) 1 calc R U P A 1
H84C H 0.778514 0.551112 0.899616 0.065 Uiso 0.470(14) 1 calc R U P A 2
H84D H 0.794962 0.661833 0.885644 0.065 Uiso 0.470(14) 1 calc R U P A 2
B1 B 0.41774(18) 0.43546(14) 0.77111(10) 0.0283(4) Uani 1 1 d . . . . .
C1S C 0.2894(5) 0.8339(4) 0.4449(3) 0.1398(18) Uani 1 1 d D . . . .
H1SA H 0.331746 0.768921 0.440879 0.210 Uiso 1 1 calc R U . . .
H1SB H 0.341032 0.884805 0.433771 0.210 Uiso 1 1 calc R U . . .
H1SC H 0.280178 0.864528 0.491874 0.210 Uiso 1 1 calc R U . . .
C2S C 0.1606(5) 0.8089(4) 0.3965(2) 0.1239(16) Uani 1 1 d D . . . .
H2SA H 0.109576 0.756325 0.407324 0.149 Uiso 1 1 calc R U . . .
H2SB H 0.170425 0.776600 0.349225 0.149 Uiso 1 1 calc R U . . .
C3S C 0.0878(5) 0.9076(4) 0.3998(2) 0.1195(15) Uani 1 1 d D . . . .
H3SA H 0.066329 0.933337 0.444885 0.143 Uiso 1 1 calc R U . . .
H3SB H 0.144525 0.964309 0.396320 0.143 Uiso 1 1 calc R U . . .
C4S C -0.0270(5) 0.8880(5) 0.3469(3) 0.153(2) Uani 1 1 d D . . . .
H4SA H -0.084042 0.831515 0.350382 0.183 Uiso 1 1 calc R U . . .
H4SB H -0.005812 0.862626 0.301807 0.183 Uiso 1 1 calc R U . . .
C5S C -0.1001(6) 0.9906(5) 0.3515(3) 0.171(3) Uani 1 1 d D . . . .
H5SA H -0.177981 0.973702 0.314456 0.257 Uiso 1 1 calc R U . . .
H5SB H -0.122833 1.015239 0.395775 0.257 Uiso 1 1 calc R U . . .
H5SC H -0.044618 1.046344 0.347210 0.257 Uiso 1 1 calc R 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'
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'
In In -0.7276 1.3100 '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
C4 In1 B1 173.72(6) . . ?
C4 In1 O1 83.82(6) . . ?
B1 In1 O1 90.29(6) . . ?
C81 O1 C84 108.40(16) . . ?
C81 O1 In1 127.17(13) . . ?
C84 O1 In1 115.48(12) . . ?
C1 N1 C2 110.58(14) . . ?
C1 N1 C11 122.01(14) . . ?
C2 N1 C11 127.21(14) . . ?
C1 N2 C3 110.70(13) . . ?
C1 N2 C31 122.99(13) . . ?
C3 N2 C31 126.31(14) . . ?
C4 C1 N1 128.82(15) . . ?
C4 C1 N2 126.80(15) . . ?
N1 C1 N2 104.38(13) . . ?
C3 C2 N1 106.88(15) . . ?
C3 C2 C5 130.86(17) . . ?
N1 C2 C5 122.25(16) . . ?
C2 C3 N2 107.46(15) . . ?
C2 C3 C6 131.36(17) . . ?
N2 C3 C6 121.17(16) . . ?
C1 C4 In1 133.12(12) . . ?
C16 C11 C12 123.00(17) . . ?
C16 C11 N1 118.51(16) . . ?
C12 C11 N1 118.46(17) . . ?
C13 C12 C11 116.61(19) . . ?
C13 C12 C17 121.96(18) . . ?
C11 C12 C17 121.42(17) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C14 C15 121.07(19) . . ?
C14 C15 C16 120.8(2) . . ?
C15 C16 C11 117.26(18) . . ?
C15 C16 C20 120.99(19) . . ?
C11 C16 C20 121.70(16) . . ?
C12 C17 C18 112.9(2) . . ?
C12 C17 C19 112.38(17) . . ?
C18 C17 C19 108.9(2) . . ?
C21 C20 C22 110.4(2) . . ?
C21 C20 C16 113.66(19) . . ?
C22 C20 C16 110.69(19) . . ?
C32 C31 C36 122.96(17) . . ?
C32 C31 N2 118.50(16) . . ?
C36 C31 N2 118.51(17) . . ?
C31 C32 C33 117.1(2) . . ?
C31 C32 C37 122.35(17) . . ?
C33 C32 C37 120.5(2) . . ?
C34 C33 C32 121.1(2) . . ?
C35 C34 C33 120.6(2) . . ?
C34 C35 C36 121.4(2) . . ?
C35 C36 C31 116.8(2) . . ?
C35 C36 C40 121.6(2) . . ?
C31 C36 C40 121.55(18) . . ?
C32 C37 C39 112.4(2) . . ?
C32 C37 C38 110.5(2) . . ?
C39 C37 C38 111.14(19) . . ?
C36 C40 C42 111.0(2) . . ?
C36 C40 C41 112.3(2) . . ?
C42 C40 C41 110.7(2) . . ?
C52 C51 C56 113.53(16) . . ?
C52 C51 B1 128.35(15) . . ?
C56 C51 B1 118.08(15) . . ?
F52 C52 C53 115.72(16) . . ?
F52 C52 C51 120.16(16) . . ?
C53 C52 C51 124.12(17) . . ?
F53 C53 C54 119.89(18) . . ?
F53 C53 C52 120.75(18) . . ?
C54 C53 C52 119.36(18) . . ?
F54 C54 C53 120.25(19) . . ?
F54 C54 C55 120.32(19) . . ?
C53 C54 C55 119.43(18) . . ?
F55 C55 C56 120.29(18) . . ?
F55 C55 C54 120.66(18) . . ?
C56 C55 C54 119.03(18) . . ?
F56 C56 C55 116.43(16) . . ?
F56 C56 C51 119.02(16) . . ?
C55 C56 C51 124.49(17) . . ?
C62 C61 C66 113.07(16) . . ?
C62 C61 B1 119.04(16) . . ?
C66 C61 B1 127.64(16) . . ?
F62 C62 C63 115.75(18) . . ?
F62 C62 C61 119.38(16) . . ?
C63 C62 C61 124.9(2) . . ?
F63 C63 C64 119.93(19) . . ?
F63 C63 C62 120.6(2) . . ?
C64 C63 C62 119.5(2) . . ?
F64 C64 C63 120.8(2) . . ?
F64 C64 C65 120.3(2) . . ?
C63 C64 C65 118.82(19) . . ?
F65 C65 C64 119.91(19) . . ?
F65 C65 C66 120.1(2) . . ?
C64 C65 C66 120.0(2) . . ?
F66 C66 C61 121.54(17) . . ?
F66 C66 C65 114.74(18) . . ?
C61 C66 C65 123.71(19) . . ?
C76 C71 C72 112.85(15) . . ?
C76 C71 B1 126.32(15) . . ?
C72 C71 B1 120.70(15) . . ?
F72 C72 C73 116.34(16) . . ?
F72 C72 C71 118.80(15) . . ?
C73 C72 C71 124.85(17) . . ?
F73 C73 C74 120.13(17) . . ?
F73 C73 C72 120.30(17) . . ?
C74 C73 C72 119.57(17) . . ?
F74 C74 C75 120.44(17) . . ?
F74 C74 C73 120.98(17) . . ?
C75 C74 C73 118.57(16) . . ?
F75 C75 C74 119.95(16) . . ?
F75 C75 C76 119.98(17) . . ?
C74 C75 C76 120.07(17) . . ?
F76 C76 C75 114.54(15) . . ?
F76 C76 C71 121.42(15) . . ?
C75 C76 C71 124.04(16) . . ?
O1 C81 C82B 105.4(4) . . ?
O1 C81 C82A 105.0(4) . . ?
C83A C82A C81 106.6(5) . . ?
C82A C83A C84 110.2(5) . . ?
C83B C82B C81 109.1(5) . . ?
C84 C83B C82B 106.1(6) . . ?
C83B C84 O1 109.3(4) . . ?
O1 C84 C83A 104.5(3) . . ?
C61 B1 C71 116.68(14) . . ?
C61 B1 C51 106.18(14) . . ?
C71 B1 C51 113.11(14) . . ?
C61 B1 In1 112.84(11) . . ?
C71 B1 In1 99.95(10) . . ?
C51 B1 In1 107.87(11) . . ?
C1S C2S C3S 112.5(4) . . ?
C4S C3S C2S 113.1(4) . . ?
C3S C4S C5S 112.2(5) . . ?
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
In1 C4 2.0699(16) . ?
In1 B1 2.3103(18) . ?
In1 O1 2.4734(12) . ?
F52 C52 1.365(2) . ?
F53 C53 1.344(2) . ?
F54 C54 1.345(2) . ?
F55 C55 1.340(2) . ?
F56 C56 1.349(2) . ?
F62 C62 1.352(2) . ?
F63 C63 1.350(3) . ?
F64 C64 1.346(2) . ?
F65 C65 1.346(3) . ?
F66 C66 1.338(2) . ?
F72 C72 1.353(2) . ?
F73 C73 1.345(2) . ?
F74 C74 1.338(2) . ?
F75 C75 1.342(2) . ?
F76 C76 1.348(2) . ?
O1 C81 1.434(3) . ?
O1 C84 1.447(3) . ?
N1 C1 1.375(2) . ?
N1 C2 1.416(2) . ?
N1 C11 1.432(2) . ?
N2 C1 1.379(2) . ?
N2 C3 1.405(2) . ?
N2 C31 1.435(2) . ?
C1 C4 1.371(2) . ?
C2 C3 1.342(3) . ?
C2 C5 1.487(3) . ?
C3 C6 1.487(2) . ?
C11 C16 1.405(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.525(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.393(3) . ?
C16 C20 1.523(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.532(3) . ?
C20 C21 1.516(4) . ?
C20 C22 1.516(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.398(3) . ?
C32 C37 1.507(3) . ?
C33 C34 1.371(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.398(3) . ?
C36 C40 1.513(3) . ?
C37 C39 1.521(3) . ?
C37 C38 1.534(3) . ?
C40 C42 1.521(3) . ?
C40 C41 1.523(3) . ?
C51 C52 1.387(2) . ?
C51 C56 1.391(2) . ?
C51 B1 1.634(3) . ?
C52 C53 1.379(3) . ?
C53 C54 1.373(3) . ?
C54 C55 1.378(3) . ?
C55 C56 1.374(3) . ?
C61 C62 1.389(3) . ?
C61 C66 1.390(3) . ?
C61 B1 1.632(3) . ?
C62 C63 1.381(3) . ?
C63 C64 1.368(3) . ?
C64 C65 1.373(4) . ?
C65 C66 1.392(3) . ?
C71 C76 1.392(2) . ?
C71 C72 1.393(2) . ?
C71 B1 1.632(2) . ?
C72 C73 1.378(3) . ?
C73 C74 1.377(3) . ?
C74 C75 1.372(3) . ?
C75 C76 1.387(2) . ?
C81 C82B 1.475(7) . ?
C81 C82A 1.512(8) . ?
C82A C83A 1.398(8) . ?
C83A C84 1.468(6) . ?
C82B C83B 1.458(9) . ?
C83B C84 1.425(7) . ?
C1S C2S 1.492(6) . ?
C2S C3S 1.542(6) . ?
C3S C4S 1.429(6) . ?
C4S C5S 1.585(7) . ?
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
C2 N1 C1 C4 -179.44(18) . . . . ?
C11 N1 C1 C4 -4.3(3) . . . . ?
C2 N1 C1 N2 0.29(19) . . . . ?
C11 N1 C1 N2 175.47(16) . . . . ?
C3 N2 C1 C4 179.85(17) . . . . ?
C31 N2 C1 C4 1.0(3) . . . . ?
C3 N2 C1 N1 0.11(18) . . . . ?
C31 N2 C1 N1 -178.78(15) . . . . ?
C1 N1 C2 C3 -0.6(2) . . . . ?
C11 N1 C2 C3 -175.47(18) . . . . ?
C1 N1 C2 C5 178.66(19) . . . . ?
C11 N1 C2 C5 3.8(3) . . . . ?
N1 C2 C3 N2 0.6(2) . . . . ?
C5 C2 C3 N2 -178.5(2) . . . . ?
N1 C2 C3 C6 -177.8(2) . . . . ?
C5 C2 C3 C6 3.0(4) . . . . ?
C1 N2 C3 C2 -0.5(2) . . . . ?
C31 N2 C3 C2 178.36(17) . . . . ?
C1 N2 C3 C6 178.14(17) . . . . ?
C31 N2 C3 C6 -3.0(3) . . . . ?
N1 C1 C4 In1 -12.8(3) . . . . ?
N2 C1 C4 In1 167.52(13) . . . . ?
C1 N1 C11 C16 -74.9(2) . . . . ?
C2 N1 C11 C16 99.4(2) . . . . ?
C1 N1 C11 C12 103.0(2) . . . . ?
C2 N1 C11 C12 -82.6(2) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
N1 C11 C12 C13 -178.07(16) . . . . ?
C16 C11 C12 C17 -179.01(17) . . . . ?
N1 C11 C12 C17 3.1(3) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C17 C12 C13 C14 -179.39(19) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C14 C15 C16 C20 -176.12(19) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
N1 C11 C16 C15 176.56(16) . . . . ?
C12 C11 C16 C20 176.08(17) . . . . ?
N1 C11 C16 C20 -6.0(3) . . . . ?
C13 C12 C17 C18 -23.3(3) . . . . ?
C11 C12 C17 C18 155.5(2) . . . . ?
C13 C12 C17 C19 100.3(2) . . . . ?
C11 C12 C17 C19 -80.9(2) . . . . ?
C15 C16 C20 C21 -45.1(3) . . . . ?
C11 C16 C20 C21 137.6(2) . . . . ?
C15 C16 C20 C22 79.8(3) . . . . ?
C11 C16 C20 C22 -97.5(3) . . . . ?
C1 N2 C31 C32 -79.7(2) . . . . ?
C3 N2 C31 C32 101.6(2) . . . . ?
C1 N2 C31 C36 98.4(2) . . . . ?
C3 N2 C31 C36 -80.3(2) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
N2 C31 C32 C33 178.36(17) . . . . ?
C36 C31 C32 C37 178.86(17) . . . . ?
N2 C31 C32 C37 -3.1(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C37 C32 C33 C34 -179.0(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 C40 -179.5(2) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N2 C31 C36 C35 -178.10(17) . . . . ?
C32 C31 C36 C40 179.34(17) . . . . ?
N2 C31 C36 C40 1.3(3) . . . . ?
C31 C32 C37 C39 126.4(2) . . . . ?
C33 C32 C37 C39 -55.1(3) . . . . ?
C31 C32 C37 C38 -108.8(2) . . . . ?
C33 C32 C37 C38 69.6(3) . . . . ?
C35 C36 C40 C42 81.7(3) . . . . ?
C31 C36 C40 C42 -97.7(2) . . . . ?
C35 C36 C40 C41 -42.7(3) . . . . ?
C31 C36 C40 C41 137.9(2) . . . . ?
C56 C51 C52 F52 -179.53(16) . . . . ?
B1 C51 C52 F52 -1.7(3) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
B1 C51 C52 C53 178.35(17) . . . . ?
F52 C52 C53 F53 0.7(3) . . . . ?
C51 C52 C53 F53 -179.37(18) . . . . ?
F52 C52 C53 C54 -179.00(18) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
F53 C53 C54 F54 -1.3(3) . . . . ?
C52 C53 C54 F54 178.41(19) . . . . ?
F53 C53 C54 C55 179.28(19) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
F54 C54 C55 F55 -0.9(3) . . . . ?
C53 C54 C55 F55 178.51(19) . . . . ?
F54 C54 C55 C56 -179.79(19) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
F55 C55 C56 F56 0.4(3) . . . . ?
C54 C55 C56 F56 179.27(18) . . . . ?
F55 C55 C56 C51 -176.86(18) . . . . ?
C54 C55 C56 C51 2.0(3) . . . . ?
C52 C51 C56 F56 -179.23(15) . . . . ?
B1 C51 C56 F56 2.7(2) . . . . ?
C52 C51 C56 C55 -2.0(3) . . . . ?
B1 C51 C56 C55 179.90(17) . . . . ?
C66 C61 C62 F62 179.21(17) . . . . ?
B1 C61 C62 F62 4.5(3) . . . . ?
C66 C61 C62 C63 -1.4(3) . . . . ?
B1 C61 C62 C63 -176.13(19) . . . . ?
F62 C62 C63 F63 -0.2(3) . . . . ?
C61 C62 C63 F63 -179.59(19) . . . . ?
F62 C62 C63 C64 178.68(19) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
F63 C63 C64 F64 -1.1(3) . . . . ?
C62 C63 C64 F64 -180.0(2) . . . . ?
F63 C63 C64 C65 -179.8(2) . . . . ?
C62 C63 C64 C65 1.4(3) . . . . ?
F64 C64 C65 F65 0.0(3) . . . . ?
C63 C64 C65 F65 178.6(2) . . . . ?
F64 C64 C65 C66 -178.5(2) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C62 C61 C66 F66 -175.72(18) . . . . ?
B1 C61 C66 F66 -1.5(3) . . . . ?
C62 C61 C66 C65 3.0(3) . . . . ?
B1 C61 C66 C65 177.19(19) . . . . ?
F65 C65 C66 F66 -2.2(3) . . . . ?
C64 C65 C66 F66 176.3(2) . . . . ?
F65 C65 C66 C61 179.0(2) . . . . ?
C64 C65 C66 C61 -2.5(3) . . . . ?
C76 C71 C72 F72 -176.40(15) . . . . ?
B1 C71 C72 F72 -0.3(2) . . . . ?
C76 C71 C72 C73 2.2(3) . . . . ?
B1 C71 C72 C73 178.33(16) . . . . ?
F72 C72 C73 F73 -1.7(3) . . . . ?
C71 C72 C73 F73 179.64(16) . . . . ?
F72 C72 C73 C74 178.14(16) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
F73 C73 C74 F74 -0.5(3) . . . . ?
C72 C73 C74 F74 179.66(17) . . . . ?
F73 C73 C74 C75 178.54(17) . . . . ?
C72 C73 C74 C75 -1.3(3) . . . . ?
F74 C74 C75 F75 1.0(3) . . . . ?
C73 C74 C75 F75 -178.03(17) . . . . ?
F74 C74 C75 C76 -179.74(17) . . . . ?
C73 C74 C75 C76 1.2(3) . . . . ?
F75 C75 C76 F76 1.0(3) . . . . ?
C74 C75 C76 F76 -178.27(16) . . . . ?
F75 C75 C76 C71 179.94(16) . . . . ?
C74 C75 C76 C71 0.7(3) . . . . ?
C72 C71 C76 F76 176.60(15) . . . . ?
B1 C71 C76 F76 0.7(3) . . . . ?
C72 C71 C76 C75 -2.3(2) . . . . ?
B1 C71 C76 C75 -178.14(16) . . . . ?
C84 O1 C81 C82B -13.1(7) . . . . ?
In1 O1 C81 C82B -158.4(7) . . . . ?
C84 O1 C81 C82A 22.4(6) . . . . ?
In1 O1 C81 C82A -122.9(6) . . . . ?
O1 C81 C82A C83A -13.2(8) . . . . ?
C81 C82A C83A C84 -0.7(8) . . . . ?
O1 C81 C82B C83B 9.6(10) . . . . ?
C81 C82B C83B C84 -2.4(13) . . . . ?
C82B C83B C84 O1 -5.9(13) . . . . ?
C81 O1 C84 C83B 12.2(10) . . . . ?
In1 O1 C84 C83B 162.0(10) . . . . ?
C81 O1 C84 C83A -22.7(4) . . . . ?
In1 O1 C84 C83A 127.0(3) . . . . ?
C82A C83A C84 O1 14.2(6) . . . . ?
C62 C61 B1 C71 -176.26(16) . . . . ?
C66 C61 B1 C71 9.9(3) . . . . ?
C62 C61 B1 C51 56.6(2) . . . . ?
C66 C61 B1 C51 -117.2(2) . . . . ?
C62 C61 B1 In1 -61.33(19) . . . . ?
C66 C61 B1 In1 124.79(18) . . . . ?
C76 C71 B1 C61 -131.33(18) . . . . ?
C72 C71 B1 C61 53.1(2) . . . . ?
C76 C71 B1 C51 -7.7(2) . . . . ?
C72 C71 B1 C51 176.71(15) . . . . ?
C76 C71 B1 In1 106.71(16) . . . . ?
C72 C71 B1 In1 -68.86(16) . . . . ?
C52 C51 B1 C61 -114.71(19) . . . . ?
C56 C51 B1 C61 63.01(19) . . . . ?
C52 C51 B1 C71 116.08(19) . . . . ?
C56 C51 B1 C71 -66.20(19) . . . . ?
C52 C51 B1 In1 6.5(2) . . . . ?
C56 C51 B1 In1 -175.78(13) . . . . ?
C1S C2S C3S C4S 171.2(4) . . . . ?
C2S C3S C4S C5S 179.9(4) . . . . ?
