#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:32:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704897.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_7704897
loop_
_publ_author_name
'Hock, Andreas'
'Werner, Luis'
'Luz, Christian'
'Radius, Udo'
_publ_section_title
;
 N-Heterocyclic carbene and cyclic (alkyl)(amino)carbene adducts of
 gallium hydrides, gallium chlorides and gallium hydrochlorides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11108
_journal_page_last               11119
_journal_paper_doi               10.1039/d0dt02070b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H53 Cl Ga N3'
_chemical_formula_sum            'C31 H53 Cl Ga N3'
_chemical_formula_weight         572.93
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.875(4)
_cell_angle_beta                 98.356(4)
_cell_angle_gamma                91.005(4)
_cell_formula_units_Z            4
_cell_length_a                   9.3866(9)
_cell_length_b                   17.0136(17)
_cell_length_c                   21.570(2)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.20
_cell_volume                     3153.1(5)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41354
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.778
_diffrn_reflns_theta_min         1.313
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.201
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0432
_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)+(0.0545P)²+8.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10702
_reflns_number_total             13280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02070b2.cif
_cod_data_source_block           compound_16
_cod_depositor_comments
'Adding full bibliography for 7704887--7704897.cif.'
_cod_database_code               7704897
_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   0.605
_shelx_estimated_absorpt_t_max   0.747
_shelxl_version_number           2014/6
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
Ga01 Ga 0.47894(3) 0.31480(2) 0.26717(2) 0.01082(7) Uani 1 1 d . . . . .
Cl1 Cl -0.06231(7) 0.56307(4) 0.14737(3) 0.01634(13) Uani 1 1 d . . . . .
Ga1 Ga 0.06704(3) 0.67117(2) 0.23983(2) 0.01091(7) Uani 1 1 d . . . . .
Cl04 Cl 0.60690(7) 0.41476(4) 0.36501(3) 0.01742(14) Uani 1 1 d . . . . .
N005 N 0.1658(2) 0.36114(13) 0.24984(11) 0.0130(4) Uani 1 1 d . . . . .
N008 N 0.2309(2) 0.36119(13) 0.35036(11) 0.0134(4) Uani 1 1 d . . . . .
H8 H 0.041(4) 0.644(2) 0.2968(16) 0.032(9) Uiso 1 1 d . . . . .
N009 N 0.5338(2) 0.14321(13) 0.17942(10) 0.0110(4) Uani 1 1 d . . . . .
C00B C 0.2737(3) 0.34088(15) 0.28910(12) 0.0124(5) Uani 1 1 d . . . . .
C00E C 0.5290(3) 0.19516(15) 0.25194(12) 0.0107(5) Uani 1 1 d . . . . .
H00E H 0.4554 0.1680 0.2669 0.013 Uiso 1 1 calc R U . . .
C00G C 0.4206(3) 0.14104(15) 0.12613(12) 0.0116(5) Uani 1 1 d . . . . .
C00H C 0.1690(3) 0.34148(16) 0.17661(12) 0.0124(5) Uani 1 1 d . . . . .
H00H H 0.2394 0.2990 0.1629 0.015 Uiso 1 1 calc R U . . .
C00J C 0.3117(3) 0.33683(17) 0.40437(13) 0.0168(5) Uani 1 1 d . . . . .
H00J H 0.4050 0.3196 0.3907 0.020 Uiso 1 1 calc R U . . .
C00K C 0.6192(3) 0.06739(16) 0.17238(13) 0.0128(5) Uani 1 1 d . . . . .
C00L C 0.2780(3) 0.10389(16) 0.11849(13) 0.0136(5) Uani 1 1 d . . . . .
C00M C 0.0570(3) 0.39747(16) 0.28719(13) 0.0152(5) Uani 1 1 d . . . . .
C00N C 0.1735(3) 0.10172(17) 0.06453(14) 0.0180(6) Uani 1 1 d . . . . .
H00N H 0.0810 0.0775 0.0599 0.022 Uiso 1 1 calc R U . . .
C00P C 0.0977(3) 0.39645(16) 0.35024(14) 0.0163(5) Uani 1 1 d . . . . .
C00S C 0.4495(3) 0.17729(16) 0.07880(13) 0.0147(5) Uani 1 1 d . . . . .
C00T C 0.6956(3) 0.08906(16) 0.24595(13) 0.0156(5) Uani 1 1 d . . . . .
H00A H 0.6515 0.0541 0.2658 0.019 Uiso 1 1 calc R U . . .
H00B H 0.7969 0.0784 0.2466 0.019 Uiso 1 1 calc R U . . .
C00W C 0.1270(3) 0.12664(17) 0.21002(14) 0.0195(6) Uani 1 1 d . . . . .
H00C H 0.0422 0.1291 0.1802 0.029 Uiso 1 1 calc R U . . .
H00D H 0.1737 0.1827 0.2340 0.029 Uiso 1 1 calc R U . . .
H00F H 0.1000 0.1043 0.2419 0.029 Uiso 1 1 calc R U . . .
C00X C 0.7266(3) 0.05859(17) 0.12349(14) 0.0188(6) Uani 1 1 d . . . . .
H00G H 0.6749 0.0425 0.0782 0.028 Uiso 1 1 calc R U . . .
H00I H 0.7907 0.0159 0.1253 0.028 Uiso 1 1 calc R U . . .
H00K H 0.7816 0.1119 0.1362 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.5303(3) -0.01854(16) 0.14543(14) 0.0196(6) Uani 1 1 d . . . . .
H00L H 0.4726 -0.0270 0.1025 0.029 Uiso 1 1 calc R U . . .
H00M H 0.4684 -0.0191 0.1770 0.029 Uiso 1 1 calc R U . . .
H00O H 0.5942 -0.0632 0.1399 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.6800(3) 0.18384(16) 0.28652(13) 0.0130(5) Uani 1 1 d . . . . .
C010 C 0.2226(3) 0.41900(17) 0.16517(14) 0.0201(6) Uani 1 1 d . . . . .
H01A H 0.2310 0.4033 0.1183 0.030 Uiso 1 1 calc R U . . .
H01B H 0.3153 0.4407 0.1927 0.030 Uiso 1 1 calc R U . . .
H01C H 0.1554 0.4619 0.1773 0.030 Uiso 1 1 calc R U . . .
H10 H 0.501(4) 0.351(2) 0.2131(17) 0.038(10) Uiso 1 1 d . . . . .
C014 C 0.2311(3) 0.06879(16) 0.16852(13) 0.0153(5) Uani 1 1 d . . . . .
H014 H 0.3173 0.0680 0.1999 0.018 Uiso 1 1 calc R U . . .
C017 C 0.2345(3) 0.25905(19) 0.40780(15) 0.0260(7) Uani 1 1 d . . . . .
H01D H 0.1419 0.2732 0.4210 0.039 Uiso 1 1 calc R U . . .
H01E H 0.2915 0.2416 0.4404 0.039 Uiso 1 1 calc R U . . .
H01F H 0.2215 0.2136 0.3641 0.039 Uiso 1 1 calc R U . . .
C019 C -0.0739(3) 0.43332(18) 0.26196(15) 0.0209(6) Uani 1 1 d . . . . .
H01G H -0.0460 0.4667 0.2377 0.031 Uiso 1 1 calc R U . . .
H01H H -0.1165 0.4685 0.2997 0.031 Uiso 1 1 calc R U . . .
H01I H -0.1427 0.3877 0.2324 0.031 Uiso 1 1 calc R U . . .
C01A C 0.5954(3) 0.22273(16) 0.08310(13) 0.0157(5) Uani 1 1 d . . . . .
H01J H 0.6574 0.2268 0.1250 0.019 Uiso 1 1 calc R U . . .
C01C C 0.2043(3) 0.13487(18) 0.01774(14) 0.0199(6) Uani 1 1 d . . . . .
H01K H 0.1341 0.1319 -0.0184 0.024 Uiso 1 1 calc R U . . .
C01D C 0.3411(3) 0.17234(17) 0.02570(13) 0.0186(6) Uani 1 1 d . . . . .
H01L H 0.3614 0.1950 -0.0055 0.022 Uiso 1 1 calc R U . . .
C01F C 0.6713(3) 0.17357(18) 0.02302(14) 0.0208(6) Uani 1 1 d . . . . .
H01M H 0.6172 0.1744 -0.0180 0.031 Uiso 1 1 calc R U . . .
H01N H 0.6773 0.1158 0.0195 0.031 Uiso 1 1 calc R U . . .
H01O H 0.7669 0.1998 0.0301 0.031 Uiso 1 1 calc R U . . .
C01H C 0.8014(3) 0.23916(16) 0.27813(13) 0.0165(5) Uani 1 1 d . . . . .
H01P H 0.7928 0.2322 0.2315 0.025 Uiso 1 1 calc R U . . .
H01Q H 0.8934 0.2221 0.2923 0.025 Uiso 1 1 calc R U . . .
H01R H 0.7939 0.2977 0.3054 0.025 Uiso 1 1 calc R U . . .
C01J C 0.6854(3) 0.20184(18) 0.36189(13) 0.0198(6) Uani 1 1 d . . . . .
H01S H 0.6103 0.1671 0.3674 0.030 Uiso 1 1 calc R U . . .
H01T H 0.6718 0.2607 0.3855 0.030 Uiso 1 1 calc R U . . .
H01U H 0.7776 0.1890 0.3800 0.030 Uiso 1 1 calc R U . . .
C01K C 0.0212(3) 0.42949(19) 0.41018(15) 0.0243(6) Uani 1 1 d . . . . .
H01V H -0.0740 0.4428 0.3961 0.036 Uiso 1 1 calc R U . . .
H01W H 0.0743 0.4798 0.4436 0.036 Uiso 1 1 calc R U . . .
H01X H 0.0144 0.3870 0.4292 0.036 Uiso 1 1 calc R U . . .
C01N C 0.0238(3) 0.30167(18) 0.13206(14) 0.0207(6) Uani 1 1 d . . . . .
H01Y H 0.0372 0.2757 0.0857 0.031 Uiso 1 1 calc R U . . .
H01Z H -0.0426 0.3450 0.1364 0.031 Uiso 1 1 calc R U . . .
H010 H -0.0142 0.2594 0.1461 0.031 Uiso 1 1 calc R U . . .
C01T C 0.1598(3) -0.02259(17) 0.13335(15) 0.0217(6) Uani 1 1 d . . . . .
H011 H 0.0691 -0.0223 0.1064 0.033 Uiso 1 1 calc R U . . .
H012 H 0.1439 -0.0447 0.1670 0.033 Uiso 1 1 calc R U . . .
H013 H 0.2222 -0.0577 0.1048 0.033 Uiso 1 1 calc R U . . .
C01V C 0.5785(3) 0.31327(18) 0.08449(14) 0.0231(6) Uani 1 1 d . . . . .
H015 H 0.6721 0.3411 0.0903 0.035 Uiso 1 1 calc R U . . .
H016 H 0.5302 0.3448 0.1214 0.035 Uiso 1 1 calc R U . . .
H017 H 0.5226 0.3103 0.0426 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.3445(3) 0.41104(19) 0.47285(14) 0.0259(7) Uani 1 1 d . . . . .
H018 H 0.3748 0.4612 0.4663 0.039 Uiso 1 1 calc R U . . .
H019 H 0.4202 0.3978 0.5016 0.039 Uiso 1 1 calc R U . . .
H020 H 0.2593 0.4207 0.4936 0.039 Uiso 1 1 calc R U . . .
C2_1 C 0.2722(3) 0.64126(15) 0.21974(13) 0.0123(5) Uani 1 1 d . . . . .
N2_1 N 0.3163(2) 0.61544(13) 0.15869(11) 0.0124(4) Uani 1 1 d . . . . .
N1_1 N 0.3817(2) 0.62780(13) 0.26233(10) 0.0121(4) Uani 1 1 d . . . . .
C3_1 C 0.4519(3) 0.58371(16) 0.16203(13) 0.0149(5) Uani 1 1 d . . . . .
C4_1 C 0.4931(3) 0.59104(16) 0.22740(13) 0.0141(5) Uani 1 1 d . . . . .
C5_1 C 0.5304(3) 0.54577(18) 0.10328(14) 0.0214(6) Uani 1 1 d . . . . .
H5A_1 H 0.4803 0.4928 0.0726 0.032 Uiso 1 1 calc R U . . .
H5B_1 H 0.6267 0.5361 0.1194 0.032 Uiso 1 1 calc R U . . .
H5C_1 H 0.5345 0.5841 0.0802 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.6274(3) 0.56137(18) 0.25657(15) 0.0211(6) Uani 1 1 d . . . . .
H6A_1 H 0.6727 0.5247 0.2204 0.032 Uiso 1 1 calc R U . . .
H6B_1 H 0.6020 0.5309 0.2834 0.032 Uiso 1 1 calc R U . . .
H6C_1 H 0.6930 0.6096 0.2845 0.032 Uiso 1 1 calc R U . . .
C7_1 C 0.2319(3) 0.62909(18) 0.09976(13) 0.0170(5) Uani 1 1 d . . . . .
H7_1 H 0.1383 0.6473 0.1126 0.020 Uiso 1 1 calc R U . . .
C8_1 C 0.3772(3) 0.65226(16) 0.33620(13) 0.0156(5) Uani 1 1 d . . . . .
H8_1 H 0.3027 0.6926 0.3473 0.019 Uiso 1 1 calc R U . . .
C9_1 C 0.3042(3) 0.7020(2) 0.08771(15) 0.0266(7) Uani 1 1 d . . . . .
H9A_1 H 0.3969 0.6870 0.0752 0.040 Uiso 1 1 calc R U . . .
H9B_1 H 0.3161 0.7522 0.1284 0.040 Uiso 1 1 calc R U . . .
H9C_1 H 0.2448 0.7127 0.0520 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.2000(3) 0.5481(2) 0.03632(14) 0.0262(7) Uani 1 1 d . . . . .
H10A_1 H 0.1271 0.5570 0.0040 0.039 Uiso 1 1 calc R U . . .
H10B_1 H 0.1664 0.5026 0.0480 0.039 Uiso 1 1 calc R U . . .
H10C_1 H 0.2865 0.5337 0.0170 0.039 Uiso 1 1 calc R U . . .
C11_1 C 0.3295(3) 0.57598(18) 0.35116(14) 0.0208(6) Uani 1 1 d . . . . .
H11A_1 H 0.2389 0.5503 0.3230 0.031 Uiso 1 1 calc R U . . .
H11B_1 H 0.3186 0.5943 0.3979 0.031 Uiso 1 1 calc R U . . .
H11C_1 H 0.4010 0.5353 0.3420 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.5184(3) 0.69824(19) 0.38088(14) 0.0235(6) Uani 1 1 d . . . . .
H12A_1 H 0.5884 0.6576 0.3804 0.035 Uiso 1 1 calc R U . . .
H12B_1 H 0.5017 0.7277 0.4264 0.035 Uiso 1 1 calc R U . . .
H12C_1 H 0.5539 0.7383 0.3640 0.035 Uiso 1 1 calc R U . . .
C1_2 C 0.0183(3) 0.78742(15) 0.24253(12) 0.0122(5) Uani 1 1 d . . . . .
H1_2 H 0.0924 0.8091 0.2240 0.015 Uiso 1 1 calc R U . . .
N1_2 N 0.0152(2) 0.84862(13) 0.31251(10) 0.0122(4) Uani 1 1 d . . . . .
C2_2 C -0.1319(3) 0.79422(16) 0.20489(13) 0.0148(5) Uani 1 1 d . . . . .
C3_2 C -0.1467(3) 0.89088(16) 0.23738(14) 0.0174(6) Uani 1 1 d . . . . .
H3A_2 H -0.2478 0.9022 0.2356 0.021 Uiso 1 1 calc R U . . .
H3B_2 H -0.1024 0.9200 0.2131 0.021 Uiso 1 1 calc R U . . .
C4_2 C -0.0698(3) 0.92245(16) 0.31184(13) 0.0142(5) Uani 1 1 d . . . . .
C5_2 C -0.2542(3) 0.74522(16) 0.21906(14) 0.0170(5) Uani 1 1 d . . . . .
H5A_2 H -0.3458 0.7593 0.2014 0.026 Uiso 1 1 calc R U . . .
H5B_2 H -0.2472 0.7604 0.2670 0.026 Uiso 1 1 calc R U . . .
H5C_2 H -0.2460 0.6853 0.1976 0.026 Uiso 1 1 calc R U . . .
C6_2 C -0.1364(3) 0.76522(18) 0.12835(13) 0.0208(6) Uani 1 1 d . . . . .
H6A_2 H -0.1263 0.7052 0.1094 0.031 Uiso 1 1 calc R U . . .
H6B_2 H -0.0587 0.7949 0.1195 0.031 Uiso 1 1 calc R U . . .
H6C_2 H -0.2269 0.7773 0.1080 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.0214(3) 1.00661(16) 0.33123(15) 0.0196(6) Uani 1 1 d . . . . .
H7A_2 H 0.0778 1.0022 0.2965 0.029 Uiso 1 1 calc R U . . .
H7B_2 H 0.0846 1.0184 0.3734 0.029 Uiso 1 1 calc R U . . .
H7C_2 H -0.0412 1.0518 0.3359 0.029 Uiso 1 1 calc R U . . .
C8_2 C -0.1771(3) 0.94072(18) 0.36196(15) 0.0232(6) Uani 1 1 d . . . . .
H8A_2 H -0.2401 0.9820 0.3558 0.035 Uiso 1 1 calc R U . . .
H8B_2 H -0.1250 0.9624 0.4074 0.035 Uiso 1 1 calc R U . . .
H8C_2 H -0.2333 0.8892 0.3540 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.1313(3) 0.85908(15) 0.36724(12) 0.0135(5) Uani 1 1 d . . . . .
C10_2 C 0.1045(3) 0.83532(17) 0.42156(13) 0.0177(6) Uani 1 1 d . . . . .
C11_2 C 0.2158(4) 0.84875(19) 0.47596(14) 0.0256(7) Uani 1 1 d . . . . .
H11_2 H 0.1975 0.8340 0.5116 0.031 Uiso 1 1 calc R U . . .
C12_2 C 0.3514(3) 0.88298(19) 0.47848(15) 0.0282(7) Uani 1 1 d . . . . .
H12_2 H 0.4230 0.8920 0.5156 0.034 Uiso 1 1 calc R U . . .
C13_2 C 0.3797(3) 0.90392(17) 0.42494(14) 0.0219(6) Uani 1 1 d . . . . .
H13_2 H 0.4719 0.9259 0.4260 0.026 Uiso 1 1 calc R U . . .
C14_2 C 0.2725(3) 0.89266(16) 0.36931(13) 0.0144(5) Uani 1 1 d . . . . .
C15_2 C 0.3159(3) 0.91686(16) 0.31290(13) 0.0161(5) Uani 1 1 d . . . . .
H15_2 H 0.2287 0.9127 0.2804 0.019 Uiso 1 1 calc R U . . .
C16_2 C -0.0401(3) 0.79443(18) 0.42386(14) 0.0221(6) Uani 1 1 d . . . . .
H16_2 H -0.1045 0.7841 0.3811 0.027 Uiso 1 1 calc R U . . .
C17_2 C -0.0236(4) 0.70929(19) 0.43255(15) 0.0299(7) Uani 1 1 d . . . . .
H17A_2 H -0.1173 0.6829 0.4289 0.045 Uiso 1 1 calc R U . . .
H17B_2 H 0.0314 0.7190 0.4763 0.045 Uiso 1 1 calc R U . . .
H17C_2 H 0.0256 0.6727 0.3979 0.045 Uiso 1 1 calc R U . . .
C18_2 C -0.1121(4) 0.8530(2) 0.48238(16) 0.0321(7) Uani 1 1 d . . . . .
H18A_2 H -0.1149 0.9085 0.4806 0.048 Uiso 1 1 calc R U . . .
H18B_2 H -0.0576 0.8571 0.5248 0.048 Uiso 1 1 calc R U . . .
H18C_2 H -0.2088 0.8300 0.4781 0.048 Uiso 1 1 calc R U . . .
C19_2 C 0.4212(3) 0.85566(18) 0.27535(15) 0.0220(6) Uani 1 1 d . . . . .
H19A_2 H 0.3753 0.7991 0.2551 0.033 Uiso 1 1 calc R U . . .
H19B_2 H 0.5058 0.8570 0.3068 0.033 Uiso 1 1 calc R U . . .
H19C_2 H 0.4485 0.8727 0.2407 0.033 Uiso 1 1 calc R U . . .
C20_2 C 0.3858(3) 1.00852(17) 0.33968(15) 0.0225(6) Uani 1 1 d . . . . .
H20A_2 H 0.3923 1.0253 0.3023 0.034 Uiso 1 1 calc R U . . .
H20B_2 H 0.4809 1.0112 0.3642 0.034 Uiso 1 1 calc R U . . .
H20C_2 H 0.3278 1.0462 0.3692 0.034 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
C00E Ga01 C00B 114.84(10) . . ?
C00E Ga01 Cl04 113.37(7) . . ?
C00B Ga01 Cl04 97.88(7) . . ?
C00E Ga01 H10 118.6(13) . . ?
C00B Ga01 H10 106.6(13) . . ?
Cl04 Ga01 H10 103.0(13) . . ?
C1_2 Ga1 C2_1 114.02(10) . . ?
C1_2 Ga1 Cl1 112.52(7) . . ?
C2_1 Ga1 Cl1 98.20(7) . . ?
C1_2 Ga1 H8 120.0(12) . . ?
C2_1 Ga1 H8 108.0(12) . . ?
Cl1 Ga1 H8 101.2(12) . . ?
C00B N005 C00M 110.5(2) . . ?
C00B N005 C00H 121.4(2) . . ?
C00M N005 C00H 128.1(2) . . ?
C00B N008 C00P 110.5(2) . . ?
C00B N008 C00J 121.6(2) . . ?
C00P N008 C00J 127.5(2) . . ?
C00G N009 C00E 121.9(2) . . ?
C00G N009 C00K 120.56(19) . . ?
C00E N009 C00K 111.18(18) . . ?
N005 C00B N008 105.7(2) . . ?
N005 C00B Ga01 125.65(18) . . ?
N008 C00B Ga01 126.91(18) . . ?
N009 C00E C00Z 101.46(19) . . ?
N009 C00E Ga01 112.69(15) . . ?
C00Z C00E Ga01 117.11(16) . . ?
N009 C00E H00E 108.4 . . ?
C00Z C00E H00E 108.4 . . ?
Ga01 C00E H00E 108.4 . . ?
C00S C00G C00L 118.1(2) . . ?
C00S C00G N009 119.5(2) . . ?
C00L C00G N009 122.4(2) . . ?
N005 C00H C010 111.4(2) . . ?
N005 C00H C01N 112.4(2) . . ?
C010 C00H C01N 112.0(2) . . ?
N005 C00H H00H 106.9 . . ?
C010 C00H H00H 106.9 . . ?
C01N C00H H00H 106.9 . . ?
N008 C00J C01Z 112.8(2) . . ?
N008 C00J C017 110.5(2) . . ?
C01Z C00J C017 113.1(2) . . ?
N008 C00J H00J 106.6 . . ?
C01Z C00J H00J 106.6 . . ?
C017 C00J H00J 106.6 . . ?
N009 C00K C00X 110.8(2) . . ?
N009 C00K C00Y 115.6(2) . . ?
C00X C00K C00Y 105.7(2) . . ?
N009 C00K C00T 102.02(19) . . ?
C00X C00K C00T 112.3(2) . . ?
C00Y C00K C00T 110.7(2) . . ?
C00N C00L C00G 119.7(2) . . ?
C00N C00L C014 117.3(2) . . ?
C00G C00L C014 123.0(2) . . ?
C00P C00M N005 106.4(2) . . ?
C00P C00M C019 128.1(2) . . ?
N005 C00M C019 125.5(2) . . ?
C01C C00N C00L 121.6(2) . . ?
C01C C00N H00N 119.2 . . ?
C00L C00N H00N 119.2 . . ?
C00M C00P N008 106.9(2) . . ?
C00M C00P C01K 128.2(3) . . ?
N008 C00P C01K 124.9(2) . . ?
C01D C00S C00G 119.5(2) . . ?
C01D C00S C01A 117.1(2) . . ?
C00G C00S C01A 123.4(2) . . ?
C00Z C00T C00K 107.7(2) . . ?
C00Z C00T H00A 110.2 . . ?
C00K C00T H00A 110.2 . . ?
C00Z C00T H00B 110.2 . . ?
C00K C00T H00B 110.2 . . ?
H00A C00T H00B 108.5 . . ?
C014 C00W H00C 109.5 . . ?
C014 C00W H00D 109.5 . . ?
H00C C00W H00D 109.5 . . ?
C014 C00W H00F 109.5 . . ?
H00C C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
C00K C00X H00G 109.5 . . ?
C00K C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
C00K C00X H00K 109.5 . . ?
H00G C00X H00K 109.5 . . ?
H00I C00X H00K 109.5 . . ?
C00K C00Y H00L 109.5 . . ?
C00K C00Y H00M 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
C00K C00Y H00O 109.5 . . ?
H00L C00Y H00O 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
C01J C00Z C01H 109.1(2) . . ?
C01J C00Z C00T 111.3(2) . . ?
C01H C00Z C00T 110.1(2) . . ?
C01J C00Z C00E 112.5(2) . . ?
C01H C00Z C00E 112.6(2) . . ?
C00T C00Z C00E 100.96(19) . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00L C014 C00W 110.5(2) . . ?
C00L C014 C01T 112.5(2) . . ?
C00W C014 C01T 109.6(2) . . ?
C00L C014 H014 108.0 . . ?
C00W C014 H014 108.0 . . ?
C01T C014 H014 108.0 . . ?
C00J C017 H01D 109.5 . . ?
C00J C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00J C017 H01F 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00M C019 H01G 109.5 . . ?
C00M C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C00M C019 H01I 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C00S C01A C01F 111.6(2) . . ?
C00S C01A C01V 111.7(2) . . ?
C01F C01A C01V 108.2(2) . . ?
C00S C01A H01J 108.4 . . ?
C01F C01A H01J 108.4 . . ?
C01V C01A H01J 108.4 . . ?
C01D C01C C00N 118.9(2) . . ?
C01D C01C H01K 120.5 . . ?
C00N C01C H01K 120.5 . . ?
C01C C01D C00S 122.2(2) . . ?
C01C C01D H01L 118.9 . . ?
C00S C01D H01L 118.9 . . ?
C01A C01F H01M 109.5 . . ?
C01A C01F H01N 109.5 . . ?
H01M C01F H01N 109.5 . . ?
C01A C01F H01O 109.5 . . ?
H01M C01F H01O 109.5 . . ?
H01N C01F H01O 109.5 . . ?
C00Z C01H H01P 109.5 . . ?
C00Z C01H H01Q 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
C00Z C01H H01R 109.5 . . ?
H01P C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C00Z C01J H01S 109.5 . . ?
C00Z C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
C00Z C01J H01U 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C00P C01K H01V 109.5 . . ?
C00P C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?
C00P C01K H01X 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C00H C01N H01Y 109.5 . . ?
C00H C01N H01Z 109.5 . . ?
H01Y C01N H01Z 109.5 . . ?
C00H C01N H010 109.5 . . ?
H01Y C01N H010 109.5 . . ?
H01Z C01N H010 109.5 . . ?
C014 C01T H011 109.5 . . ?
C014 C01T H012 109.5 . . ?
H011 C01T H012 109.5 . . ?
C014 C01T H013 109.5 . . ?
H011 C01T H013 109.5 . . ?
H012 C01T H013 109.5 . . ?
C01A C01V H015 109.5 . . ?
C01A C01V H016 109.5 . . ?
H015 C01V H016 109.5 . . ?
C01A C01V H017 109.5 . . ?
H015 C01V H017 109.5 . . ?
H016 C01V H017 109.5 . . ?
C00J C01Z H018 109.5 . . ?
C00J C01Z H019 109.5 . . ?
H018 C01Z H019 109.5 . . ?
C00J C01Z H020 109.5 . . ?
H018 C01Z H020 109.5 . . ?
H019 C01Z H020 109.5 . . ?
N2_1 C2_1 N1_1 105.6(2) . . ?
N2_1 C2_1 Ga1 127.05(18) . . ?
N1_1 C2_1 Ga1 126.28(18) . . ?
C2_1 N2_1 C3_1 110.8(2) . . ?
C2_1 N2_1 C7_1 121.8(2) . . ?
C3_1 N2_1 C7_1 127.1(2) . . ?
C2_1 N1_1 C4_1 110.5(2) . . ?
C2_1 N1_1 C8_1 122.0(2) . . ?
C4_1 N1_1 C8_1 127.5(2) . . ?
C4_1 C3_1 N2_1 106.6(2) . . ?
C4_1 C3_1 C5_1 128.1(2) . . ?
N2_1 C3_1 C5_1 125.3(2) . . ?
C3_1 C4_1 N1_1 106.5(2) . . ?
C3_1 C4_1 C6_1 127.6(2) . . ?
N1_1 C4_1 C6_1 125.8(2) . . ?
C3_1 C5_1 H5A_1 109.5 . . ?
C3_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 C10_1 113.1(2) . . ?
N2_1 C7_1 C9_1 110.6(2) . . ?
C10_1 C7_1 C9_1 113.1(2) . . ?
N2_1 C7_1 H7_1 106.5 . . ?
C10_1 C7_1 H7_1 106.5 . . ?
C9_1 C7_1 H7_1 106.5 . . ?
N1_1 C8_1 C11_1 111.1(2) . . ?
N1_1 C8_1 C12_1 112.7(2) . . ?
C11_1 C8_1 C12_1 112.5(2) . . ?
N1_1 C8_1 H8_1 106.7 . . ?
C11_1 C8_1 H8_1 106.7 . . ?
C12_1 C8_1 H8_1 106.7 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C8_1 C11_1 H11A_1 109.5 . . ?
C8_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C8_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C8_1 C12_1 H12A_1 109.5 . . ?
C8_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C8_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N1_2 C1_2 C2_2 102.1(2) . . ?
N1_2 C1_2 Ga1 112.24(16) . . ?
C2_2 C1_2 Ga1 117.17(17) . . ?
N1_2 C1_2 H1_2 108.3 . . ?
C2_2 C1_2 H1_2 108.3 . . ?
Ga1 C1_2 H1_2 108.3 . . ?
C9_2 N1_2 C1_2 121.7(2) . . ?
C9_2 N1_2 C4_2 120.4(2) . . ?
C1_2 N1_2 C4_2 110.95(19) . . ?
C6_2 C2_2 C5_2 109.5(2) . . ?
C6_2 C2_2 C3_2 111.1(2) . . ?
C5_2 C2_2 C3_2 110.0(2) . . ?
C6_2 C2_2 C1_2 112.5(2) . . ?
C5_2 C2_2 C1_2 112.6(2) . . ?
C3_2 C2_2 C1_2 100.9(2) . . ?
C2_2 C3_2 C4_2 107.6(2) . . ?
C2_2 C3_2 H3A_2 110.2 . . ?
C4_2 C3_2 H3A_2 110.2 . . ?
C2_2 C3_2 H3B_2 110.2 . . ?
C4_2 C3_2 H3B_2 110.2 . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
N1_2 C4_2 C8_2 110.9(2) . . ?
N1_2 C4_2 C7_2 114.8(2) . . ?
C8_2 C4_2 C7_2 105.8(2) . . ?
N1_2 C4_2 C3_2 102.25(19) . . ?
C8_2 C4_2 C3_2 112.3(2) . . ?
C7_2 C4_2 C3_2 110.9(2) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C14_2 C9_2 C10_2 118.5(2) . . ?
C14_2 C9_2 N1_2 122.3(2) . . ?
C10_2 C9_2 N1_2 119.2(2) . . ?
C11_2 C10_2 C9_2 119.1(3) . . ?
C11_2 C10_2 C16_2 117.2(2) . . ?
C9_2 C10_2 C16_2 123.8(2) . . ?
C12_2 C11_2 C10_2 122.2(3) . . ?
C12_2 C11_2 H11_2 118.9 . . ?
C10_2 C11_2 H11_2 118.9 . . ?
C11_2 C12_2 C13_2 119.1(3) . . ?
C11_2 C12_2 H12_2 120.5 . . ?
C13_2 C12_2 H12_2 120.5 . . ?
C12_2 C13_2 C14_2 121.4(3) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C13_2 C14_2 C9_2 119.7(2) . . ?
C13_2 C14_2 C15_2 117.0(2) . . ?
C9_2 C14_2 C15_2 123.3(2) . . ?
C14_2 C15_2 C19_2 110.9(2) . . ?
C14_2 C15_2 C20_2 112.3(2) . . ?
C19_2 C15_2 C20_2 109.0(2) . . ?
C14_2 C15_2 H15_2 108.2 . . ?
C19_2 C15_2 H15_2 108.2 . . ?
C20_2 C15_2 H15_2 108.2 . . ?
C10_2 C16_2 C17_2 112.1(3) . . ?
C10_2 C16_2 C18_2 111.5(2) . . ?
C17_2 C16_2 C18_2 108.0(2) . . ?
C10_2 C16_2 H16_2 108.4 . . ?
C17_2 C16_2 H16_2 108.4 . . ?
C18_2 C16_2 H16_2 108.4 . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C16_2 C18_2 H18A_2 109.5 . . ?
C16_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C16_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C15_2 C19_2 H19A_2 109.5 . . ?
C15_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C15_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C15_2 C20_2 H20A_2 109.5 . . ?
C15_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C15_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
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
Ga01 C00E 2.013(2) . ?
Ga01 C00B 2.066(3) . ?
Ga01 Cl04 2.3035(7) . ?
Ga01 H10 1.54(3) . ?
Cl1 Ga1 2.3063(7) . ?
Ga1 C1_2 2.019(2) . ?
Ga1 C2_1 2.065(3) . ?
Ga1 H8 1.51(3) . ?
N005 C00B 1.357(3) . ?
N005 C00M 1.402(3) . ?
N005 C00H 1.493(3) . ?
N008 C00B 1.359(3) . ?
N008 C00P 1.396(3) . ?
N008 C00J 1.489(3) . ?
N009 C00G 1.437(3) . ?
N009 C00E 1.491(3) . ?
N009 C00K 1.501(3) . ?
C00E C00Z 1.552(3) . ?
C00E H00E 0.9800 . ?
C00G C00S 1.428(3) . ?
C00G C00L 1.430(3) . ?
C00H C010 1.519(3) . ?
C00H C01N 1.530(3) . ?
C00H H00H 0.9800 . ?
C00J C01Z 1.528(4) . ?
C00J C017 1.529(4) . ?
C00J H00J 0.9800 . ?
C00K C00X 1.533(4) . ?
C00K C00Y 1.534(3) . ?
C00K C00T 1.547(3) . ?
C00L C00N 1.398(4) . ?
C00L C014 1.525(4) . ?
C00M C00P 1.365(4) . ?
C00M C019 1.502(4) . ?
C00N C01C 1.387(4) . ?
C00N H00N 0.9300 . ?
C00P C01K 1.498(4) . ?
C00S C01D 1.393(4) . ?
C00S C01A 1.535(4) . ?
C00T C00Z 1.543(3) . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00W C014 1.535(4) . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00K 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Y H00O 0.9600 . ?
C00Z C01J 1.531(3) . ?
C00Z C01H 1.539(3) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C014 C01T 1.542(3) . ?
C014 H014 0.9800 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C01A C01F 1.539(4) . ?
C01A C01V 1.541(4) . ?
C01A H01J 0.9800 . ?
C01C C01D 1.382(4) . ?
C01C H01K 0.9300 . ?
C01D H01L 0.9300 . ?
C01F H01M 0.9600 . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01H H01Q 0.9600 . ?
C01H H01R 0.9600 . ?
C01J H01S 0.9600 . ?
C01J H01T 0.9600 . ?
C01J H01U 0.9600 . ?
C01K H01V 0.9600 . ?
C01K H01W 0.9600 . ?
C01K H01X 0.9600 . ?
C01N H01Y 0.9600 . ?
C01N H01Z 0.9600 . ?
C01N H010 0.9600 . ?
C01T H011 0.9600 . ?
C01T H012 0.9600 . ?
C01T H013 0.9600 . ?
C01V H015 0.9600 . ?
C01V H016 0.9600 . ?
C01V H017 0.9600 . ?
C01Z H018 0.9600 . ?
C01Z H019 0.9600 . ?
C01Z H020 0.9600 . ?
C2_1 N2_1 1.354(3) . ?
C2_1 N1_1 1.358(3) . ?
N2_1 C3_1 1.394(3) . ?
N2_1 C7_1 1.494(3) . ?
N1_1 C4_1 1.398(3) . ?
N1_1 C8_1 1.497(3) . ?
C3_1 C4_1 1.364(4) . ?
C3_1 C5_1 1.498(4) . ?
C4_1 C6_1 1.506(4) . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6B_1 0.9600 . ?
C6_1 H6C_1 0.9600 . ?
C7_1 C10_1 1.524(4) . ?
C7_1 C9_1 1.526(4) . ?
C7_1 H7_1 0.9800 . ?
C8_1 C11_1 1.524(4) . ?
C8_1 C12_1 1.526(4) . ?
C8_1 H8_1 0.9800 . ?
C9_1 H9A_1 0.9600 . ?
C9_1 H9B_1 0.9600 . ?
C9_1 H9C_1 0.9600 . ?
C10_1 H10A_1 0.9600 . ?
C10_1 H10B_1 0.9600 . ?
C10_1 H10C_1 0.9600 . ?
C11_1 H11A_1 0.9600 . ?
C11_1 H11B_1 0.9600 . ?
C11_1 H11C_1 0.9600 . ?
C12_1 H12A_1 0.9600 . ?
C12_1 H12B_1 0.9600 . ?
C12_1 H12C_1 0.9600 . ?
C1_2 N1_2 1.485(3) . ?
C1_2 C2_2 1.550(3) . ?
C1_2 H1_2 0.9800 . ?
N1_2 C9_2 1.440(3) . ?
N1_2 C4_2 1.504(3) . ?
C2_2 C6_2 1.531(4) . ?
C2_2 C5_2 1.538(4) . ?
C2_2 C3_2 1.547(4) . ?
C3_2 C4_2 1.548(4) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 C8_2 1.535(4) . ?
C4_2 C7_2 1.538(4) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C14_2 1.422(4) . ?
C9_2 C10_2 1.426(4) . ?
C10_2 C11_2 1.399(4) . ?
C10_2 C16_2 1.530(4) . ?
C11_2 C12_2 1.375(4) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.387(4) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.400(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.526(4) . ?
C15_2 C19_2 1.535(4) . ?
C15_2 C20_2 1.542(4) . ?
C15_2 H15_2 0.9800 . ?
C16_2 C17_2 1.536(4) . ?
C16_2 C18_2 1.542(4) . ?
C16_2 H16_2 0.9800 . ?
C17_2 H17A_2 0.9600 . ?
C17_2 H17B_2 0.9600 . ?
C17_2 H17C_2 0.9600 . ?
C18_2 H18A_2 0.9600 . ?
C18_2 H18B_2 0.9600 . ?
C18_2 H18C_2 0.9600 . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?
