#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105683.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_7105683
loop_
_publ_author_name
'Andrey V. Protchenko'
'Liban M.A. Saleh'
'Dragoslav Vidovic'
'Deepack Dange'
'Cameron Jones'
'Philip Mountford'
'Simon Aldridge'
_publ_section_title
;
 Contrasting reactivity of anionic boron- and gallium-containing NHC
 analogues: E-C vs. E-M bond formation (E = B, Ga)
;
_journal_name_full               Chem.Commun.
_journal_page_first              8546
_journal_paper_doi               10.1039/c0cc02572k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C45 H65 Ga1 N4 Ti1'
_chemical_formula_sum            'C45 H65 Ga N4 Ti'
_chemical_formula_weight         779.66
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-02-11
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 105.2587(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.38040(10)
_cell_length_b                   16.7775(2)
_cell_length_c                   21.6398(2)
_cell_measurement_reflns_used    10117
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4336.39(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67172
_diffrn_reflns_theta_full        26.933
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9483
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.007665
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² + 2.17P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1077
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6572
_reflns_number_total             9856
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      49.02
_oxford_refine_ls_r_factor_ref   0.0825
_oxford_refine_ls_scale          0.14752(5)
_oxford_reflns_number_all        9856
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 015apdv10
_cod_data_source_file            C0CC02572K.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C45 H65 Ga1 N4 Ti1'
_cod_database_code               7105683
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ga1 Ga 0.94811(2) 0.693930(15) 0.691055(12) 0.0230 1.0000 Uani . . . . . . .
Ti2 Ti 0.80545(3) 0.61358(2) 0.59665(2) 0.0226 1.0000 Uani . . . . . . .
N3 N 0.69904(16) 0.68209(11) 0.58126(9) 0.0245 1.0000 Uani . . . . . . .
C4 C 0.6090(2) 0.73975(15) 0.56292(12) 0.0307 1.0000 Uani . . . . . . .
C5 C 0.6130(3) 0.79457(17) 0.61963(14) 0.0454 1.0000 Uani . . . . . . .
C6 C 0.4979(2) 0.6962(2) 0.54414(19) 0.0611 1.0000 Uani . . . . . . .
C7 C 0.6219(3) 0.7910(2) 0.50676(15) 0.0595 1.0000 Uani . . . . . . .
N8 N 0.74659(17) 0.52897(12) 0.65702(9) 0.0283 1.0000 Uani . . . . . . .
C9 C 0.8177(2) 0.49595(15) 0.70854(12) 0.0351 1.0000 Uani . . . . . . .
C10 C 0.7860(3) 0.43915(17) 0.74597(13) 0.0451 1.0000 Uani . . . . . . .
C11 C 0.6764(3) 0.41356(18) 0.72990(15) 0.0496 1.0000 Uani . . . . . . .
C12 C 0.6018(3) 0.44747(18) 0.67794(14) 0.0472 1.0000 Uani . . . . . . .
C13 C 0.6392(2) 0.50519(17) 0.64317(13) 0.0375 1.0000 Uani . . . . . . .
N34 N 0.97036(16) 0.69772(11) 0.78199(9) 0.0246 1.0000 Uani . . . . . . .
C35 C 1.0479(2) 0.75657(14) 0.80847(11) 0.0273 1.0000 Uani . . . . . . .
C36 C 1.0917(2) 0.79894(14) 0.76859(11) 0.0272 1.0000 Uani . . . . . . .
N37 N 1.05485(16) 0.77869(12) 0.70370(9) 0.0262 1.0000 Uani . . . . . . .
C38 C 1.1172(2) 0.80532(14) 0.66074(11) 0.0272 1.0000 Uani . . . . . . .
C39 C 1.2264(2) 0.77688(16) 0.66620(13) 0.0330 1.0000 Uani . . . . . . .
C40 C 1.2803(2) 0.79800(17) 0.61954(14) 0.0418 1.0000 Uani . . . . . . .
C41 C 1.2285(3) 0.84596(18) 0.56835(14) 0.0442 1.0000 Uani . . . . . . .
C42 C 1.1230(3) 0.87571(17) 0.56445(14) 0.0415 1.0000 Uani . . . . . . .
C43 C 1.0660(2) 0.85732(15) 0.61046(12) 0.0329 1.0000 Uani . . . . . . .
C44 C 0.9546(2) 0.89594(17) 0.60909(13) 0.0393 1.0000 Uani . . . . . . .
C45 C 0.9730(3) 0.9650(2) 0.65685(18) 0.0618 1.0000 Uani . . . . . . .
C46 C 0.8894(3) 0.9245(2) 0.54304(16) 0.0632 1.0000 Uani . . . . . . .
C47 C 1.2884(2) 0.72426(17) 0.72153(14) 0.0410 1.0000 Uani . . . . . . .
C48 C 1.3750(3) 0.7739(2) 0.77068(16) 0.0530 1.0000 Uani . . . . . . .
C49 C 1.3459(3) 0.6521(2) 0.70132(18) 0.0559 1.0000 Uani . . . . . . .
C50 C 0.9549(2) 0.63644(14) 0.82499(11) 0.0249 1.0000 Uani . . . . . . .
C51 C 0.8588(2) 0.63603(14) 0.84794(11) 0.0319 1.0000 Uani D . . . . . .
C52 C 0.8475(2) 0.57649(16) 0.89087(13) 0.0384 1.0000 Uani . . . . . . .
C53 C 0.9288(3) 0.51896(17) 0.91129(13) 0.0415 1.0000 Uani . . . . . . .
C54 C 1.0229(2) 0.51938(16) 0.88792(13) 0.0375 1.0000 Uani . . . . . . .
C55 C 1.0379(2) 0.57674(13) 0.84471(11) 0.0297 1.0000 Uani D . . . . . .
C56 C 1.14226(16) 0.57583(11) 0.82053(9) 0.0359 1.0000 Uani D . . . . . .
C57 C 1.1605(2) 0.49421(17) 0.79234(13) 0.0467 1.0000 Uani D . . . . . .
C58 C 1.2465(2) 0.59836(17) 0.87306(14) 0.0510 1.0000 Uani D . . . . . .
C70 C 0.7766(3) 0.5569(2) 0.4928(2) 0.0372 0.452(3) Uani D . P 1 1 . .
C71 C 0.8290(3) 0.4966(2) 0.5356(3) 0.0367 0.452(3) Uani D . P 1 1 . .
C72 C 0.9378(3) 0.5225(2) 0.5663(2) 0.0360 0.452(3) Uani D . P 1 1 . .
C73 C 0.9533(3) 0.5980(2) 0.5420(2) 0.0363 0.452(3) Uani D . P 1 1 . .
C74 C 0.8535(3) 0.6192(2) 0.4965(2) 0.0365 0.452(3) Uani D . P 1 1 . .
C75 C 0.6610(4) 0.5515(3) 0.4458(3) 0.0467 0.452(3) Uani D . P 1 1 . .
C76 C 0.7805(4) 0.4150(3) 0.5425(3) 0.0474 0.452(3) Uani D . P 1 1 . .
C77 C 1.0261(4) 0.4746(3) 0.6141(3) 0.0454 0.452(3) Uani D . P 1 1 . .
C78 C 1.0615(4) 0.6450(3) 0.5576(3) 0.0469 0.452(3) Uani D . P 1 1 . .
C79 C 0.8362(4) 0.6929(3) 0.4540(3) 0.0461 0.452(3) Uani D . P 1 1 . .
C80 C 0.9681(2) 0.57034(19) 0.56469(17) 0.0339 0.548(3) Uani D . P 1 2 . .
C81 C 0.9012(3) 0.61983(19) 0.51737(18) 0.0345 0.548(3) Uani D . P 1 2 . .
C82 C 0.7985(3) 0.5803(2) 0.49138(18) 0.0354 0.548(3) Uani D . P 1 2 . .
C83 C 0.8012(3) 0.5079(2) 0.5239(2) 0.0328 0.548(3) Uani D . P 1 2 . .
C84 C 0.9070(3) 0.50108(19) 0.5686(2) 0.0327 0.548(3) Uani D . P 1 2 . .
C85 C 1.0902(3) 0.5848(2) 0.5995(2) 0.0424 0.548(3) Uani D . P 1 2 . .
C86 C 0.9360(4) 0.6995(3) 0.4952(2) 0.0457 0.548(3) Uani D . P 1 2 . .
C87 C 0.7072(4) 0.6070(3) 0.4334(2) 0.0464 0.548(3) Uani D . P 1 2 . .
C88 C 0.7095(4) 0.4448(2) 0.5101(2) 0.0450 0.548(3) Uani D . P 1 2 . .
C89 C 0.9504(3) 0.4285(2) 0.6096(2) 0.0440 0.548(3) Uani D . P 1 2 . .
C90 C 0.7706(5) 0.6986(4) 0.8217(3) 0.0459 0.335(12) Uani D . P 2 1 . .
C91 C 0.7634(11) 0.7595(7) 0.8719(5) 0.0582 0.335(12) Uani D . P 2 1 . .
C92 C 0.6551(7) 0.6613(6) 0.7938(7) 0.0589 0.335(12) Uani D . P 2 1 . .
C95 C 0.7664(3) 0.69773(18) 0.82740(16) 0.0388 0.665(12) Uani D . P 2 2 . .
C96 C 0.7149(5) 0.7203(5) 0.8827(2) 0.0599 0.665(12) Uani D . P 2 2 . .
C97 C 0.6750(4) 0.6696(4) 0.7708(3) 0.0507 0.665(12) Uani D . P 2 2 . .
H51 H 0.5511 0.8319 0.6093 0.0719 1.0000 Uiso R . . . . . .
H52 H 0.6821 0.8245 0.6303 0.0721 1.0000 Uiso R . . . . . .
H53 H 0.6077 0.7630 0.6565 0.0716 1.0000 Uiso R . . . . . .
H62 H 0.4361 0.7321 0.5317 0.0898 1.0000 Uiso R . . . . . .
H63 H 0.4900 0.6651 0.5804 0.0899 1.0000 Uiso R . . . . . .
H61 H 0.4976 0.6597 0.5101 0.0900 1.0000 Uiso R . . . . . .
H71 H 0.5617 0.8299 0.4949 0.0959 1.0000 Uiso R . . . . . .
H73 H 0.6927 0.8204 0.5190 0.0966 1.0000 Uiso R . . . . . .
H72 H 0.6216 0.7584 0.4698 0.0968 1.0000 Uiso R . . . . . .
H91 H 0.8939 0.5135 0.7193 0.0425 1.0000 Uiso R . . . . . .
H101 H 0.8393 0.4185 0.7821 0.0545 1.0000 Uiso R . . . . . .
H111 H 0.6528 0.3730 0.7543 0.0607 1.0000 Uiso R . . . . . .
H121 H 0.5263 0.4322 0.6660 0.0595 1.0000 Uiso R . . . . . .
H131 H 0.5885 0.5307 0.6079 0.0461 1.0000 Uiso R . . . . . .
H351 H 1.0669 0.7660 0.8529 0.0343 1.0000 Uiso R . . . . . .
H361 H 1.1448 0.8402 0.7828 0.0333 1.0000 Uiso R . . . . . .
H401 H 1.3520 0.7792 0.6224 0.0539 1.0000 Uiso R . . . . . .
H411 H 1.2667 0.8593 0.5368 0.0550 1.0000 Uiso R . . . . . .
H421 H 1.0877 0.9091 0.5294 0.0524 1.0000 Uiso R . . . . . .
H441 H 0.9089 0.8565 0.6232 0.0483 1.0000 Uiso R . . . . . .
H451 H 0.9015 0.9842 0.6609 0.0935 1.0000 Uiso R . . . . . .
H452 H 1.0107 1.0079 0.6399 0.0930 1.0000 Uiso R . . . . . .
H453 H 1.0179 0.9454 0.6987 0.0934 1.0000 Uiso R . . . . . .
H463 H 0.8152 0.9419 0.5448 0.0959 1.0000 Uiso R . . . . . .
H461 H 0.9311 0.9665 0.5294 0.0962 1.0000 Uiso R . . . . . .
H462 H 0.8815 0.8791 0.5140 0.0962 1.0000 Uiso R . . . . . .
H471 H 1.2323 0.7043 0.7422 0.0503 1.0000 Uiso R . . . . . .
H481 H 1.4097 0.7414 0.8077 0.0778 1.0000 Uiso R . . . . . .
H483 H 1.3362 0.8197 0.7833 0.0778 1.0000 Uiso R . . . . . .
H482 H 1.4321 0.7927 0.7500 0.0779 1.0000 Uiso R . . . . . .
H492 H 1.3758 0.6172 0.7375 0.0855 1.0000 Uiso R . . . . . .
H491 H 1.4051 0.6704 0.6834 0.0848 1.0000 Uiso R . . . . . .
H493 H 1.2937 0.6237 0.6695 0.0850 1.0000 Uiso R . . . . . .
H521 H 0.7830 0.5753 0.9066 0.0498 1.0000 Uiso R . . . . . .
H531 H 0.9213 0.4793 0.9413 0.0489 1.0000 Uiso R . . . . . .
H541 H 1.0801 0.4809 0.9008 0.0465 1.0000 Uiso R . . . . . .
H561 H 1.1308 0.6152 0.7849 0.0430 1.0000 Uiso R . . . . . .
H571 H 1.2222 0.4989 0.7741 0.0690 1.0000 Uiso R . . . . . .
H573 H 1.1785 0.4544 0.8264 0.0689 1.0000 Uiso R . . . . . .
H572 H 1.0940 0.4781 0.7598 0.0692 1.0000 Uiso R . . . . . .
H582 H 1.3097 0.6010 0.8549 0.0758 1.0000 Uiso R . . . . . .
H581 H 1.2375 0.6502 0.8910 0.0767 1.0000 Uiso R . . . . . .
H583 H 1.2621 0.5577 0.9067 0.0754 1.0000 Uiso R . . . . . .
H751 H 0.6320 0.6051 0.4364 0.0744 0.452(3) Uiso R . P 1 1 . .
H752 H 0.6131 0.5208 0.4650 0.0738 0.452(3) Uiso R . P 1 1 . .
H753 H 0.6667 0.5253 0.4073 0.0740 0.452(3) Uiso R . P 1 1 . .
H762 H 0.8293 0.3896 0.5789 0.0829 0.452(3) Uiso R . P 1 1 . .
H763 H 0.7074 0.4205 0.5499 0.0833 0.452(3) Uiso R . P 1 1 . .
H761 H 0.7759 0.3828 0.5052 0.0831 0.452(3) Uiso R . P 1 1 . .
H771 H 1.0744 0.5101 0.6434 0.0728 0.452(3) Uiso R . P 1 1 . .
H773 H 0.9913 0.4380 0.6374 0.0735 0.452(3) Uiso R . P 1 1 . .
H772 H 1.0712 0.4449 0.5924 0.0730 0.452(3) Uiso R . P 1 1 . .
H782 H 1.0483 0.6955 0.5363 0.0838 0.452(3) Uiso R . P 1 1 . .
H781 H 1.0857 0.6524 0.6028 0.0841 0.452(3) Uiso R . P 1 1 . .
H783 H 1.1172 0.6160 0.5434 0.0841 0.452(3) Uiso R . P 1 1 . .
H793 H 0.8569 0.7397 0.4798 0.0811 0.452(3) Uiso R . P 1 1 . .
H791 H 0.7586 0.6947 0.4311 0.0810 0.452(3) Uiso R . P 1 1 . .
H792 H 0.8814 0.6888 0.4242 0.0807 0.452(3) Uiso R . P 1 1 . .
H851 H 1.1024 0.5688 0.6436 0.0690 0.548(3) Uiso R . P 1 2 . .
H852 H 1.1089 0.6396 0.5973 0.0688 0.548(3) Uiso R . P 1 2 . .
H853 H 1.1373 0.5530 0.5800 0.0688 0.548(3) Uiso R . P 1 2 . .
H862 H 0.8712 0.7307 0.4779 0.0849 0.548(3) Uiso R . P 1 2 . .
H863 H 0.9849 0.7261 0.5304 0.0850 0.548(3) Uiso R . P 1 2 . .
H861 H 0.9740 0.6899 0.4623 0.0852 0.548(3) Uiso R . P 1 2 . .
H871 H 0.6355 0.6070 0.4437 0.0745 0.548(3) Uiso R . P 1 2 . .
H872 H 0.7246 0.6603 0.4214 0.0741 0.548(3) Uiso R . P 1 2 . .
H873 H 0.7053 0.5707 0.3983 0.0742 0.548(3) Uiso R . P 1 2 . .
H882 H 0.7158 0.4109 0.5470 0.0795 0.548(3) Uiso R . P 1 2 . .
H883 H 0.6377 0.4724 0.4988 0.0790 0.548(3) Uiso R . P 1 2 . .
H881 H 0.7148 0.4139 0.4737 0.0791 0.548(3) Uiso R . P 1 2 . .
H891 H 0.8894 0.3964 0.6144 0.0739 0.548(3) Uiso R . P 1 2 . .
H893 H 0.9932 0.4457 0.6516 0.0744 0.548(3) Uiso R . P 1 2 . .
H892 H 0.9976 0.3966 0.5906 0.0743 0.548(3) Uiso R . P 1 2 . .
H901 H 0.7903 0.7267 0.7859 0.0580 0.335(12) Uiso R . P 2 1 . .
H911 H 0.7088 0.7995 0.8535 0.0849 0.335(12) Uiso R . P 2 1 . .
H912 H 0.8349 0.7843 0.8880 0.0848 0.335(12) Uiso R . P 2 1 . .
H913 H 0.7425 0.7330 0.9065 0.0853 0.335(12) Uiso R . P 2 1 . .
H922 H 0.6003 0.7019 0.7763 0.0829 0.335(12) Uiso R . P 2 1 . .
H923 H 0.6337 0.6334 0.8277 0.0830 0.335(12) Uiso R . P 2 1 . .
H921 H 0.6589 0.6237 0.7608 0.0831 0.335(12) Uiso R . P 2 1 . .
H951 H 0.7973 0.7471 0.8152 0.0505 0.665(12) Uiso R . P 2 2 . .
H963 H 0.6567 0.7595 0.8668 0.0888 0.665(12) Uiso R . P 2 2 . .
H961 H 0.7726 0.7413 0.9186 0.0891 0.665(12) Uiso R . P 2 2 . .
H962 H 0.6817 0.6716 0.8950 0.0889 0.665(12) Uiso R . P 2 2 . .
H971 H 0.6148 0.7086 0.7602 0.0778 0.665(12) Uiso R . P 2 2 . .
H972 H 0.6472 0.6184 0.7820 0.0781 0.665(12) Uiso R . P 2 2 . .
H973 H 0.7063 0.6628 0.7347 0.0779 0.665(12) Uiso R . P 2 2 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti2 . Ga1 . N34 . 133.34(6) yes
Ti2 . Ga1 . N37 . 140.71(6) yes
N34 . Ga1 . N37 . 85.48(8) yes
Ga1 . Ti2 . N3 . 97.43(6) yes
Ga1 . Ti2 . N8 . 97.34(5) yes
N3 . Ti2 . N8 . 101.07(9) yes
Ga1 . Ti2 . C70 . 145.55(10) yes
N3 . Ti2 . C70 . 99.67(11) yes
N8 . Ti2 . C70 . 108.34(10) yes
Ga1 . Ti2 . C71 . 132.15(8) yes
N3 . Ti2 . C71 . 129.28(10) yes
N8 . Ti2 . C71 . 84.66(12) yes
C70 . Ti2 . C71 . 34.06(11) yes
Ga1 . Ti2 . C72 . 99.45(9) yes
N3 . Ti2 . C72 . 154.09(12) yes
N8 . Ti2 . C72 . 96.12(11) yes
C70 . Ti2 . C72 . 56.16(13) yes
C71 . Ti2 . C72 . 33.46(11) yes
Ga1 . Ti2 . C73 . 89.74(9) yes
N3 . Ti2 . C73 . 127.88(11) yes
N8 . Ti2 . C73 . 129.20(10) yes
C70 . Ti2 . C73 . 56.28(12) yes
C71 . Ti2 . C73 . 55.68(12) yes
Ga1 . Ti2 . C74 . 113.48(9) yes
N3 . Ti2 . C74 . 99.16(11) yes
N8 . Ti2 . C74 . 140.29(11) yes
C70 . Ti2 . C74 . 34.15(10) yes
C71 . Ti2 . C74 . 56.25(12) yes
C72 . Ti2 . C73 . 33.36(10) yes
C72 . Ti2 . C74 . 55.95(12) yes
C73 . Ti2 . C74 . 33.83(10) yes
Ga1 . Ti2 . N3 . 97.43(6) yes
Ga1 . Ti2 . N8 . 97.34(5) yes
N3 . Ti2 . N8 . 101.07(9) yes
Ga1 . Ti2 . C80 . 86.41(8) yes
N3 . Ti2 . C80 . 143.60(10) yes
N8 . Ti2 . C80 . 114.38(9) yes
Ga1 . Ti2 . C81 . 100.22(8) yes
N3 . Ti2 . C81 . 109.91(10) yes
N8 . Ti2 . C81 . 141.76(10) yes
C80 . Ti2 . C81 . 34.50(9) yes
Ga1 . Ti2 . C82 . 135.51(8) yes
N3 . Ti2 . C82 . 98.17(10) yes
N8 . Ti2 . C82 . 119.92(9) yes
C80 . Ti2 . C82 . 57.60(10) yes
C81 . Ti2 . C82 . 35.33(10) yes
Ga1 . Ti2 . C83 . 141.14(8) yes
N3 . Ti2 . C83 . 119.51(10) yes
N8 . Ti2 . C83 . 87.59(10) yes
C80 . Ti2 . C83 . 57.06(11) yes
C81 . Ti2 . C83 . 57.98(11) yes
Ga1 . Ti2 . C84 . 107.45(7) yes
N3 . Ti2 . C84 . 153.33(10) yes
N8 . Ti2 . C84 . 85.43(10) yes
C80 . Ti2 . C84 . 33.68(9) yes
C81 . Ti2 . C84 . 56.96(11) yes
C82 . Ti2 . C83 . 34.76(10) yes
C82 . Ti2 . C84 . 57.14(11) yes
C83 . Ti2 . C84 . 34.26(9) yes
Ti2 . N3 . C4 . 175.46(17) yes
N3 . C4 . C5 . 108.8(2) yes
N3 . C4 . C6 . 109.2(2) yes
C5 . C4 . C6 . 110.0(2) yes
N3 . C4 . C7 . 111.0(2) yes
C5 . C4 . C7 . 108.2(2) yes
C6 . C4 . C7 . 109.6(3) yes
C4 . C5 . H51 . 110.4 no
C4 . C5 . H52 . 110.2 no
H51 . C5 . H52 . 108.4 no
C4 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 108.7 no
H52 . C5 . H53 . 109.4 no
C4 . C6 . H62 . 112.0 no
C4 . C6 . H63 . 108.7 no
H62 . C6 . H63 . 108.9 no
C4 . C6 . H61 . 109.5 no
H62 . C6 . H61 . 110.2 no
H63 . C6 . H61 . 107.5 no
C4 . C7 . H71 . 110.7 no
C4 . C7 . H73 . 109.9 no
H71 . C7 . H73 . 107.6 no
C4 . C7 . H72 . 111.1 no
H71 . C7 . H72 . 108.9 no
H73 . C7 . H72 . 108.6 no
Ti2 . N8 . C9 . 121.07(17) yes
Ti2 . N8 . C13 . 121.78(17) yes
C9 . N8 . C13 . 117.1(2) yes
N8 . C9 . C10 . 123.3(3) yes
N8 . C9 . H91 . 117.6 no
C10 . C9 . H91 . 119.1 no
C9 . C10 . C11 . 118.9(3) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 121.4 no
C10 . C11 . C12 . 118.8(3) yes
C10 . C11 . H111 . 120.5 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 119.1(3) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . N8 . 122.8(3) yes
C12 . C13 . H131 . 120.5 no
N8 . C13 . H131 . 116.7 no
Ga1 . N34 . C35 . 110.10(16) yes
Ga1 . N34 . C50 . 129.48(15) yes
C35 . N34 . C50 . 115.94(18) yes
N34 . C35 . C36 . 117.7(2) yes
N34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 122.4 no
C35 . C36 . N37 . 116.0(2) yes
C35 . C36 . H361 . 122.9 no
N37 . C36 . H361 . 121.2 no
C36 . N37 . Ga1 . 110.79(15) yes
C36 . N37 . C38 . 119.21(19) yes
Ga1 . N37 . C38 . 127.72(15) yes
N37 . C38 . C39 . 120.7(2) yes
N37 . C38 . C43 . 119.1(2) yes
C39 . C38 . C43 . 120.1(2) yes
C38 . C39 . C40 . 119.0(2) yes
C38 . C39 . C47 . 122.4(2) yes
C40 . C39 . C47 . 118.6(2) yes
C39 . C40 . C41 . 121.3(3) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 118.9 no
C40 . C41 . C42 . 119.4(3) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 120.7 no
C41 . C42 . C43 . 121.6(3) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 119.0 no
C38 . C43 . C42 . 118.6(3) yes
C38 . C43 . C44 . 120.1(2) yes
C42 . C43 . C44 . 121.2(2) yes
C43 . C44 . C45 . 109.7(2) yes
C43 . C44 . C46 . 114.0(3) yes
C45 . C44 . C46 . 110.1(3) yes
C43 . C44 . H441 . 107.8 no
C45 . C44 . H441 . 107.5 no
C46 . C44 . H441 . 107.5 no
C44 . C45 . H451 . 109.6 no
C44 . C45 . H452 . 107.7 no
H451 . C45 . H452 . 109.1 no
C44 . C45 . H453 . 108.4 no
H451 . C45 . H453 . 109.6 no
H452 . C45 . H453 . 112.4 no
C44 . C46 . H463 . 109.2 no
C44 . C46 . H461 . 108.9 no
H463 . C46 . H461 . 112.3 no
C44 . C46 . H462 . 107.3 no
H463 . C46 . H462 . 108.9 no
H461 . C46 . H462 . 110.2 no
C39 . C47 . C48 . 110.1(2) yes
C39 . C47 . C49 . 114.3(3) yes
C48 . C47 . C49 . 109.5(2) yes
C39 . C47 . H471 . 106.7 no
C48 . C47 . H471 . 108.6 no
C49 . C47 . H471 . 107.4 no
C47 . C48 . H481 . 110.0 no
C47 . C48 . H483 . 108.1 no
H481 . C48 . H483 . 110.7 no
C47 . C48 . H482 . 108.2 no
H481 . C48 . H482 . 110.0 no
H483 . C48 . H482 . 109.8 no
C47 . C49 . H492 . 110.8 no
C47 . C49 . H491 . 109.0 no
H492 . C49 . H491 . 110.3 no
C47 . C49 . H493 . 109.2 no
H492 . C49 . H493 . 109.2 no
H491 . C49 . H493 . 108.3 no
N34 . C50 . C51 . 120.2(2) yes
N34 . C50 . C55 . 119.5(2) yes
C51 . C50 . C55 . 120.3(2) yes
C50 . C51 . C52 . 118.8(2) yes
C50 . C51 . C90 . 117.3(3) yes
C52 . C51 . C90 . 123.9(3) yes
C50 . C51 . C52 . 118.8(2) yes
C50 . C51 . C95 . 122.4(2) yes
C52 . C51 . C95 . 118.8(2) yes
C51 . C52 . C53 . 121.4(3) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 118.9 no
C52 . C53 . C54 . 119.4(3) yes
C52 . C53 . H531 . 120.9 no
C54 . C53 . H531 . 119.7 no
C53 . C54 . C55 . 121.6(2) yes
C53 . C54 . H541 . 121.7 no
C55 . C54 . H541 . 116.7 no
C50 . C55 . C54 . 118.6(2) yes
C50 . C55 . C56 . 121.25(19) yes
C54 . C55 . C56 . 120.2(2) yes
C55 . C56 . C57 . 111.90(7) yes
C55 . C56 . C58 . 111.76(7) yes
C57 . C56 . C58 . 109.39(7) yes
C55 . C56 . H561 . 107.4 no
C57 . C56 . H561 . 106.8 no
C58 . C56 . H561 . 109.4 no
C56 . C57 . H571 . 108.0 no
C56 . C57 . H573 . 109.7 no
H571 . C57 . H573 . 108.7 no
C56 . C57 . H572 . 110.4 no
H571 . C57 . H572 . 110.1 no
H573 . C57 . H572 . 109.7 no
C56 . C58 . H582 . 109.0 no
C56 . C58 . H581 . 110.9 no
H582 . C58 . H581 . 108.2 no
C56 . C58 . H583 . 110.1 no
H582 . C58 . H583 . 108.2 no
H581 . C58 . H583 . 110.3 no
Ti2 . C70 . C71 . 74.8(3) yes
Ti2 . C70 . C74 . 73.6(2) yes
C71 . C70 . C74 . 108.01(5) yes
Ti2 . C70 . C75 . 122.3(3) yes
C71 . C70 . C75 . 125.86(5) yes
C74 . C70 . C75 . 125.84(5) yes
Ti2 . C71 . C70 . 71.1(3) yes
Ti2 . C71 . C72 . 74.3(3) yes
C70 . C71 . C72 . 107.99(5) yes
Ti2 . C71 . C76 . 124.6(4) yes
C70 . C71 . C76 . 125.89(5) yes
C72 . C71 . C76 . 125.89(5) yes
Ti2 . C72 . C71 . 72.2(3) yes
Ti2 . C72 . C73 . 72.8(3) yes
C71 . C72 . C73 . 107.99(5) yes
Ti2 . C72 . C77 . 124.0(4) yes
C71 . C72 . C77 . 125.95(5) yes
C73 . C72 . C77 . 125.93(5) yes
Ti2 . C73 . C72 . 73.8(3) yes
Ti2 . C73 . C74 . 71.3(2) yes
C72 . C73 . C74 . 107.99(5) yes
Ti2 . C73 . C78 . 124.6(3) yes
C72 . C73 . C78 . 125.89(5) yes
C74 . C73 . C78 . 125.91(5) yes
Ti2 . C74 . C73 . 74.8(2) yes
Ti2 . C74 . C70 . 72.2(2) yes
C73 . C74 . C70 . 108.01(5) yes
Ti2 . C74 . C79 . 123.3(3) yes
C73 . C74 . C79 . 125.86(5) yes
C70 . C74 . C79 . 125.88(5) yes
C70 . C75 . H751 . 108.4 no
C70 . C75 . H752 . 108.8 no
H751 . C75 . H752 . 110.7 no
C70 . C75 . H753 . 109.5 no
H751 . C75 . H753 . 110.5 no
H752 . C75 . H753 . 108.9 no
C71 . C76 . H762 . 107.5 no
C71 . C76 . H763 . 110.0 no
H762 . C76 . H763 . 109.0 no
C71 . C76 . H761 . 111.1 no
H762 . C76 . H761 . 109.1 no
H763 . C76 . H761 . 110.1 no
C72 . C77 . H771 . 109.5 no
C72 . C77 . H773 . 110.6 no
H771 . C77 . H773 . 109.6 no
C72 . C77 . H772 . 110.5 no
H771 . C77 . H772 . 107.8 no
H773 . C77 . H772 . 108.8 no
C73 . C78 . H782 . 108.9 no
C73 . C78 . H781 . 108.5 no
H782 . C78 . H781 . 110.3 no
C73 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 110.0 no
H781 . C78 . H783 . 109.7 no
C74 . C79 . H793 . 109.8 no
C74 . C79 . H791 . 107.4 no
H793 . C79 . H791 . 110.8 no
C74 . C79 . H792 . 109.4 no
H793 . C79 . H792 . 109.7 no
H791 . C79 . H792 . 109.7 no
Ti2 . C80 . C81 . 69.7(2) yes
Ti2 . C80 . C84 . 74.1(2) yes
C81 . C80 . C84 . 107.99(5) yes
Ti2 . C80 . C85 . 127.4(3) yes
C81 . C80 . C85 . 125.83(5) yes
C84 . C80 . C85 . 125.79(5) yes
Ti2 . C81 . C80 . 75.8(2) yes
Ti2 . C81 . C82 . 72.1(2) yes
C80 . C81 . C82 . 108.01(5) yes
Ti2 . C81 . C86 . 120.9(3) yes
C80 . C81 . C86 . 125.94(5) yes
C82 . C81 . C86 . 125.95(5) yes
Ti2 . C82 . C81 . 72.5(2) yes
Ti2 . C82 . C83 . 74.1(2) yes
C81 . C82 . C83 . 107.90(5) yes
Ti2 . C82 . C87 . 124.5(3) yes
C81 . C82 . C87 . 125.90(5) yes
C83 . C82 . C87 . 125.84(5) yes
Ti2 . C83 . C82 . 71.2(2) yes
Ti2 . C83 . C84 . 75.5(2) yes
C82 . C83 . C84 . 108.01(5) yes
Ti2 . C83 . C88 . 122.5(3) yes
C82 . C83 . C88 . 125.92(5) yes
C84 . C83 . C88 . 125.93(5) yes
Ti2 . C84 . C83 . 70.2(2) yes
Ti2 . C84 . C80 . 72.22(19) yes
C83 . C84 . C80 . 108.05(5) yes
Ti2 . C84 . C89 . 127.1(3) yes
C83 . C84 . C89 . 125.89(5) yes
C80 . C84 . C89 . 125.87(5) yes
C80 . C85 . H851 . 108.8 no
C80 . C85 . H852 . 110.6 no
H851 . C85 . H852 . 110.0 no
C80 . C85 . H853 . 109.3 no
H851 . C85 . H853 . 108.9 no
H852 . C85 . H853 . 109.2 no
C81 . C86 . H862 . 109.2 no
C81 . C86 . H863 . 109.4 no
H862 . C86 . H863 . 110.6 no
C81 . C86 . H861 . 108.6 no
H862 . C86 . H861 . 109.2 no
H863 . C86 . H861 . 109.8 no
C82 . C87 . H871 . 109.7 no
C82 . C87 . H872 . 108.9 no
H871 . C87 . H872 . 110.1 no
C82 . C87 . H873 . 108.7 no
H871 . C87 . H873 . 110.1 no
H872 . C87 . H873 . 109.3 no
C83 . C88 . H882 . 110.8 no
C83 . C88 . H883 . 107.7 no
H882 . C88 . H883 . 111.0 no
C83 . C88 . H881 . 109.1 no
H882 . C88 . H881 . 110.5 no
H883 . C88 . H881 . 107.7 no
C84 . C89 . H891 . 110.3 no
C84 . C89 . H893 . 109.4 no
H891 . C89 . H893 . 108.7 no
C84 . C89 . H892 . 110.9 no
H891 . C89 . H892 . 108.6 no
H893 . C89 . H892 . 108.9 no
C51 . C90 . C91 . 111.82(7) yes
C51 . C90 . C92 . 111.83(7) yes
C91 . C90 . C92 . 109.41(7) yes
C51 . C90 . H901 . 108.9 no
C91 . C90 . H901 . 108.2 no
C92 . C90 . H901 . 106.5 no
C90 . C91 . H911 . 110.0 no
C90 . C91 . H912 . 109.3 no
H911 . C91 . H912 . 109.2 no
C90 . C91 . H913 . 109.0 no
H911 . C91 . H913 . 110.0 no
H912 . C91 . H913 . 109.4 no
C90 . C92 . H922 . 110.7 no
C90 . C92 . H923 . 108.3 no
H922 . C92 . H923 . 109.7 no
C90 . C92 . H921 . 109.6 no
H922 . C92 . H921 . 109.7 no
H923 . C92 . H921 . 108.9 no
C51 . C95 . C96 . 111.90(7) yes
C51 . C95 . C97 . 111.73(7) yes
C96 . C95 . C97 . 109.39(7) yes
C51 . C95 . H951 . 109.8 no
C96 . C95 . H951 . 105.8 no
C97 . C95 . H951 . 108.0 no
C95 . C96 . H963 . 108.1 no
C95 . C96 . H961 . 110.0 no
H963 . C96 . H961 . 111.0 no
C95 . C96 . H962 . 107.1 no
H963 . C96 . H962 . 109.7 no
H961 . C96 . H962 . 110.9 no
C95 . C97 . H971 . 110.3 no
C95 . C97 . H972 . 108.1 no
H971 . C97 . H972 . 110.4 no
C95 . C97 . H973 . 108.6 no
H971 . C97 . H973 . 109.6 no
H972 . C97 . H973 . 109.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . Ti2 . 2.6853(5) yes
Ga1 . N34 . 1.9149(19) yes
Ga1 . N37 . 1.911(2) yes
Ti2 . N3 . 1.714(2) yes
Ti2 . N8 . 2.180(2) yes
Ti2 . C70 . 2.378(5) yes
Ti2 . C71 . 2.426(6) yes
Ti2 . C72 . 2.454(6) yes
Ti2 . C73 . 2.441(5) yes
Ti2 . C74 . 2.396(5) yes
Ti2 . N3 . 1.714(2) yes
Ti2 . N8 . 2.180(2) yes
Ti2 . C80 . 2.407(4) yes
Ti2 . C81 . 2.330(4) yes
Ti2 . C82 . 2.325(4) yes
Ti2 . C83 . 2.362(5) yes
Ti2 . C84 . 2.431(4) yes
N3 . C4 . 1.451(3) yes
C4 . C5 . 1.524(4) yes
C4 . C6 . 1.515(4) yes
C4 . C7 . 1.531(4) yes
C5 . H51 . 0.969 no
C5 . H52 . 0.966 no
C5 . H53 . 0.973 no
C6 . H62 . 0.955 no
C6 . H63 . 0.968 no
C6 . H61 . 0.957 no
C7 . H71 . 0.974 no
C7 . H73 . 0.979 no
C7 . H72 . 0.967 no
N8 . C9 . 1.344(3) yes
N8 . C13 . 1.344(3) yes
C9 . C10 . 1.373(4) yes
C9 . H91 . 0.957 no
C10 . C11 . 1.377(4) yes
C10 . H101 . 0.946 no
C11 . C12 . 1.377(4) yes
C11 . H111 . 0.953 no
C12 . C13 . 1.379(4) yes
C12 . H121 . 0.937 no
C13 . H131 . 0.952 no
N34 . C35 . 1.392(3) yes
N34 . C50 . 1.433(3) yes
C35 . C36 . 1.338(3) yes
C35 . H351 . 0.941 no
C36 . N37 . 1.399(3) yes
C36 . H361 . 0.949 no
N37 . C38 . 1.427(3) yes
C38 . C39 . 1.409(4) yes
C38 . C43 . 1.408(4) yes
C39 . C40 . 1.394(4) yes
C39 . C47 . 1.522(4) yes
C40 . C41 . 1.382(4) yes
C40 . H401 . 0.929 no
C41 . C42 . 1.380(4) yes
C41 . H411 . 0.954 no
C42 . C43 . 1.398(4) yes
C42 . H421 . 0.953 no
C43 . C44 . 1.518(4) yes
C44 . C45 . 1.529(4) yes
C44 . C46 . 1.522(4) yes
C44 . H441 . 0.971 no
C45 . H451 . 0.968 no
C45 . H452 . 0.980 no
C45 . H453 . 0.986 no
C46 . H463 . 0.975 no
C46 . H461 . 0.964 no
C46 . H462 . 0.977 no
C47 . C48 . 1.541(4) yes
C47 . C49 . 1.526(4) yes
C47 . H471 . 0.979 no
C48 . H481 . 0.970 no
C48 . H483 . 0.982 no
C48 . H482 . 0.983 no
C49 . H492 . 0.969 no
C49 . H491 . 0.966 no
C49 . H493 . 0.941 no
C50 . C51 . 1.404(3) yes
C50 . C55 . 1.418(3) yes
C51 . C52 . 1.396(4) yes
C51 . C90 . 1.513(6) yes
C51 . C52 . 1.396(4) yes
C51 . C95 . 1.520(4) yes
C52 . C53 . 1.381(4) yes
C52 . H521 . 0.947 no
C53 . C54 . 1.386(4) yes
C53 . H531 . 0.951 no
C54 . C55 . 1.388(3) yes
C54 . H541 . 0.945 no
C55 . C56 . 1.517(3) yes
C56 . C57 . 1.540(3) yes
C56 . C58 . 1.526(3) yes
C56 . H561 . 0.997 no
C57 . H571 . 0.951 no
C57 . H573 . 0.976 no
C57 . H572 . 0.970 no
C58 . H582 . 0.965 no
C58 . H581 . 0.971 no
C58 . H583 . 0.980 no
C70 . C71 . 1.408(4) yes
C70 . C74 . 1.402(4) yes
C70 . C75 . 1.525(4) yes
C71 . C72 . 1.405(4) yes
C71 . C76 . 1.520(5) yes
C72 . C73 . 1.405(4) yes
C72 . C77 . 1.520(4) yes
C73 . C74 . 1.408(4) yes
C73 . C78 . 1.514(5) yes
C74 . C79 . 1.524(4) yes
C75 . H751 . 0.968 no
C75 . H752 . 0.958 no
C75 . H753 . 0.962 no
C76 . H762 . 0.957 no
C76 . H763 . 0.964 no
C76 . H761 . 0.961 no
C77 . H771 . 0.956 no
C77 . H773 . 0.965 no
C77 . H772 . 0.958 no
C78 . H782 . 0.958 no
C78 . H781 . 0.954 no
C78 . H783 . 0.958 no
C79 . H793 . 0.958 no
C79 . H791 . 0.959 no
C79 . H792 . 0.960 no
C80 . C81 . 1.407(3) yes
C80 . C84 . 1.402(3) yes
C80 . C85 . 1.520(4) yes
C81 . C82 . 1.412(3) yes
C81 . C86 . 1.521(4) yes
C82 . C83 . 1.401(3) yes
C82 . C87 . 1.518(4) yes
C83 . C84 . 1.413(3) yes
C83 . C88 . 1.523(4) yes
C84 . C89 . 1.519(4) yes
C85 . H851 . 0.965 no
C85 . H852 . 0.952 no
C85 . H853 . 0.965 no
C86 . H862 . 0.947 no
C86 . H863 . 0.951 no
C86 . H861 . 0.965 no
C87 . H871 . 0.971 no
C87 . H872 . 0.970 no
C87 . H873 . 0.969 no
C88 . H882 . 0.966 no
C88 . H883 . 0.974 no
C88 . H881 . 0.961 no
C89 . H891 . 0.955 no
C89 . H893 . 0.968 no
C89 . H892 . 0.962 no
C90 . C91 . 1.513(6) yes
C90 . C92 . 1.532(6) yes
C90 . H901 . 0.990 no
C91 . H911 . 0.962 no
C91 . H912 . 0.957 no
C91 . H913 . 0.961 no
C92 . H922 . 0.965 no
C92 . H923 . 0.963 no
C92 . H921 . 0.964 no
C95 . C96 . 1.544(5) yes
C95 . C97 . 1.508(5) yes
C95 . H951 . 0.976 no
C96 . H963 . 0.969 no
C96 . H961 . 0.973 no
C96 . H962 . 0.981 no
C97 . H971 . 0.973 no
C97 . H972 . 0.980 no
C97 . H973 . 0.964 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C47 . H471 . C36 . 120 0.98 2.53 3.137(5) yes
C77 . H772 . C74 2_766 162 0.96 2.58 3.506(5) yes
C78 . H783 . C76 2_766 150 0.96 2.56 3.430(5) yes
