#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105684.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_7105684
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         'C50 H70 B1 N5 Ti1'
_chemical_formula_sum            'C50 H70 B N5 Ti'
_chemical_formula_weight         799.85
_chemical_melting_point          ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-07-08
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 106.8532(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.1529(3)
_cell_length_b                   10.87630(10)
_cell_length_c                   25.0464(2)
_cell_measurement_reflns_used    12410
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     10468.35(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 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 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11929
_diffrn_reflns_theta_full        27.018
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         5.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9480
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11929
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0086733
_refine_ls_shift/su_mean         0.0011106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.09P)² +15.46P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1627
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1627
_reflns_limit_h_max              49
_reflns_limit_h_min              -52
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                8768
_reflns_number_total             11929
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      40.83
_oxford_refine_ls_r_factor_ref   0.0773
_oxford_refine_ls_scale          0.15139(7)
_oxford_reflns_number_all        11929
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 124apdv09
_cod_data_source_file            C0CC02572K.TXT
_cod_data_source_block           124apdv09
_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      'C 1 2/c 1 '
_cod_original_formula_sum        'C50 H70 B1 N5 Ti1'
_cod_database_code               7105684
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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
B1 B 0.59848(5) 0.6069(2) 0.67725(9) 0.0239 1.0000 Uani . . . . . . .
Ti2 Ti 0.680518(9) 0.48130(3) 0.599220(14) 0.0239 1.0000 Uani . . . . . . .
N3 N 0.64369(4) 0.48223(15) 0.64053(7) 0.0254 1.0000 Uani . . . . . . .
C4 C 0.63545(5) 0.37165(19) 0.66042(8) 0.0289 1.0000 Uani . . . . . . .
C5 C 0.60277(6) 0.3235(2) 0.64487(9) 0.0362 1.0000 Uani . . . . . . .
C6 C 0.57749(6) 0.3814(2) 0.59896(10) 0.0406 1.0000 Uani . . . . . . .
C7 C 0.58301(5) 0.4966(2) 0.58518(9) 0.0360 1.0000 Uani . . . . . . .
C8 C 0.61278(5) 0.56515(19) 0.62634(8) 0.0265 1.0000 Uani . . . . . . .
N9 N 0.60996(4) 0.59057(15) 0.73713(7) 0.0249 1.0000 Uani . . . . . . .
C10 C 0.64291(5) 0.55910(19) 0.77647(8) 0.0259 1.0000 Uani . . . . . . .
C11 C 0.64758(5) 0.4446(2) 0.80335(8) 0.0291 1.0000 Uani . . . . . . .
C12 C 0.67909(6) 0.4230(2) 0.84417(9) 0.0355 1.0000 Uani . . . . . . .
C13 C 0.70488(6) 0.5122(2) 0.85830(9) 0.0381 1.0000 Uani . . . . . . .
C14 C 0.69959(5) 0.6252(2) 0.83220(9) 0.0349 1.0000 Uani . . . . . . .
C15 C 0.66842(5) 0.6517(2) 0.79127(8) 0.0300 1.0000 Uani . . . . . . .
C16 C 0.66271(5) 0.7786(2) 0.76493(9) 0.0350 1.0000 Uani . . . . . . .
C17 C 0.66698(7) 0.8799(2) 0.80883(12) 0.0514 1.0000 Uani . . . . . . .
C18 C 0.68709(8) 0.8004(3) 0.72883(12) 0.0551 1.0000 Uani . . . . . . .
C19 C 0.61878(6) 0.3492(2) 0.79190(9) 0.0336 1.0000 Uani . . . . . . .
C20 C 0.63173(7) 0.2180(2) 0.78811(10) 0.0437 1.0000 Uani . . . . . . .
C21 C 0.59999(7) 0.3565(3) 0.83748(11) 0.0497 1.0000 Uani . . . . . . .
C22 C 0.58533(5) 0.6461(2) 0.75960(8) 0.0299 1.0000 Uani . . . . . . .
C23 C 0.55961(5) 0.6947(2) 0.71856(8) 0.0313 1.0000 Uani . . . . . . .
N24 N 0.56638(4) 0.67501(16) 0.66765(7) 0.0270 1.0000 Uani . . . . . . .
C25 C 0.54246(5) 0.7201(2) 0.61675(8) 0.0305 1.0000 Uani . . . . . . .
C26 C 0.55137(6) 0.8259(2) 0.59140(9) 0.0340 1.0000 Uani . . . . . . .
C27 C 0.58480(6) 0.8967(2) 0.61806(9) 0.0365 1.0000 Uani . . . . . . .
C28 C 0.58298(8) 0.9668(2) 0.67005(11) 0.0499 1.0000 Uani . . . . . . .
C29 C 0.59446(7) 0.9875(2) 0.57803(12) 0.0487 1.0000 Uani . . . . . . .
C30 C 0.52790(7) 0.8657(2) 0.54167(10) 0.0464 1.0000 Uani . . . . . . .
C31 C 0.49649(7) 0.8063(3) 0.51918(11) 0.0554 1.0000 Uani . . . . . . .
C32 C 0.48788(6) 0.7055(3) 0.54541(11) 0.0505 1.0000 Uani . . . . . . .
C33 C 0.51068(5) 0.6587(2) 0.59443(10) 0.0389 1.0000 Uani . . . . . . .
C34 C 0.50065(6) 0.5454(3) 0.62181(11) 0.0491 1.0000 Uani . . . . . . .
C35 C 0.48405(7) 0.4456(3) 0.57991(13) 0.0633 1.0000 Uani . . . . . . .
C36 C 0.47593(8) 0.5793(4) 0.65619(15) 0.0747 1.0000 Uani . . . . . . .
N37 N 0.65215(4) 0.38170(17) 0.52356(7) 0.0292 1.0000 Uani . . . . . . .
C38 C 0.65644(6) 0.4121(2) 0.47369(8) 0.0345 1.0000 Uani . . . . . . .
C39 C 0.64017(6) 0.3499(2) 0.42514(9) 0.0432 1.0000 Uani . . . . . . .
C40 C 0.61819(7) 0.2542(3) 0.42693(10) 0.0497 1.0000 Uani . . . . . . .
C41 C 0.61333(7) 0.2224(3) 0.47763(10) 0.0454 1.0000 Uani . . . . . . .
C42 C 0.63073(6) 0.2876(2) 0.52465(9) 0.0348 1.0000 Uani . . . . . . .
N43 N 0.67727(5) 0.62401(17) 0.56876(7) 0.0315 1.0000 Uani . . . . . . .
C44 C 0.67503(6) 0.74229(16) 0.54112(8) 0.0480 1.0000 Uani D . . . . . .
C45 C 0.72301(5) 0.3179(2) 0.59551(8) 0.0297 1.0000 Uani . . . . . . .
C46 C 0.71393(5) 0.2945(2) 0.64550(8) 0.0298 1.0000 Uani . . . . . . .
C47 C 0.72385(5) 0.3985(2) 0.68061(8) 0.0308 1.0000 Uani . . . . . . .
C48 C 0.73925(5) 0.4859(2) 0.65245(9) 0.0328 1.0000 Uani . . . . . . .
C49 C 0.73902(5) 0.4346(2) 0.60001(9) 0.0316 1.0000 Uani . . . . . . .
C50 C 0.75619(6) 0.4876(3) 0.55912(11) 0.0466 1.0000 Uani . . . . . . .
C51 C 0.75629(6) 0.6042(2) 0.67688(12) 0.0481 1.0000 Uani . . . . . . .
C52 C 0.72099(6) 0.4139(3) 0.73877(9) 0.0408 1.0000 Uani . . . . . . .
C53 C 0.70052(6) 0.1731(2) 0.65913(11) 0.0423 1.0000 Uani . . . . . . .
C54 C 0.72003(6) 0.2264(2) 0.54914(9) 0.0402 1.0000 Uani . . . . . . .
C55 C 0.68164(7) 0.8462(3) 0.58389(12) 0.0527 0.870(4) Uani D . P 2 1 . .
C56 C 0.63737(8) 0.7534(3) 0.50157(11) 0.0590 0.870(4) Uani D . P 2 1 . .
C57 C 0.70067(9) 0.7524(3) 0.50711(13) 0.0712 0.870(4) Uani D . P 2 1 . .
C58 C 0.7093(3) 0.8014(14) 0.5770(6) 0.0538 0.130(4) Uani D . P 2 2 . .
C59 C 0.6446(3) 0.8255(13) 0.5415(6) 0.0526 0.130(4) Uani D . P 2 2 . .
C60 C 0.6766(4) 0.7278(15) 0.4809(3) 0.0530 0.130(4) Uani D . P 2 2 . .
H41 H 0.6544 0.3268 0.6854 0.0330 1.0000 Uiso R . . . . . .
H51 H 0.5970 0.2531 0.6630 0.0408 1.0000 Uiso R . . . . . .
H61 H 0.5575 0.3387 0.5779 0.0455 1.0000 Uiso R . . . . . .
H71 H 0.5696 0.5346 0.5522 0.0409 1.0000 Uiso R . . . . . .
H81 H 0.6180 0.6400 0.6072 0.0282 1.0000 Uiso R . . . . . .
H121 H 0.6829 0.3464 0.8622 0.0404 1.0000 Uiso R . . . . . .
H131 H 0.7258 0.4967 0.8857 0.0446 1.0000 Uiso R . . . . . .
H141 H 0.7170 0.6854 0.8414 0.0382 1.0000 Uiso R . . . . . .
H161 H 0.6389 0.7851 0.7399 0.0413 1.0000 Uiso R . . . . . .
H172 H 0.6636 0.9588 0.7900 0.0738 1.0000 Uiso R . . . . . .
H171 H 0.6902 0.8750 0.8340 0.0746 1.0000 Uiso R . . . . . .
H173 H 0.6495 0.8693 0.8280 0.0746 1.0000 Uiso R . . . . . .
H181 H 0.6824 0.8806 0.7123 0.0819 1.0000 Uiso R . . . . . .
H183 H 0.7107 0.7978 0.7518 0.0818 1.0000 Uiso R . . . . . .
H182 H 0.6829 0.7384 0.6996 0.0820 1.0000 Uiso R . . . . . .
H191 H 0.6012 0.3695 0.7556 0.0380 1.0000 Uiso R . . . . . .
H201 H 0.6113 0.1655 0.7744 0.0615 1.0000 Uiso R . . . . . .
H202 H 0.6448 0.1884 0.8251 0.0621 1.0000 Uiso R . . . . . .
H203 H 0.6462 0.2145 0.7635 0.0624 1.0000 Uiso R . . . . . .
H212 H 0.5795 0.3045 0.8287 0.0748 1.0000 Uiso R . . . . . .
H213 H 0.6161 0.3265 0.8723 0.0748 1.0000 Uiso R . . . . . .
H211 H 0.5932 0.4397 0.8419 0.0750 1.0000 Uiso R . . . . . .
H221 H 0.5881 0.6473 0.7985 0.0327 1.0000 Uiso R . . . . . .
H231 H 0.5399 0.7365 0.7231 0.0358 1.0000 Uiso R . . . . . .
H271 H 0.6044 0.8371 0.6293 0.0406 1.0000 Uiso R . . . . . .
H282 H 0.6039 1.0120 0.6861 0.0697 1.0000 Uiso R . . . . . .
H283 H 0.5790 0.9115 0.6976 0.0698 1.0000 Uiso R . . . . . .
H281 H 0.5642 1.0240 0.6597 0.0696 1.0000 Uiso R . . . . . .
H291 H 0.6170 1.0199 0.5956 0.0717 1.0000 Uiso R . . . . . .
H293 H 0.5946 0.9480 0.5435 0.0722 1.0000 Uiso R . . . . . .
H292 H 0.5781 1.0551 0.5693 0.0715 1.0000 Uiso R . . . . . .
H301 H 0.5338 0.9346 0.5235 0.0543 1.0000 Uiso R . . . . . .
H311 H 0.4809 0.8363 0.4863 0.0656 1.0000 Uiso R . . . . . .
H321 H 0.4658 0.6660 0.5289 0.0572 1.0000 Uiso R . . . . . .
H341 H 0.5222 0.5118 0.6478 0.0543 1.0000 Uiso R . . . . . .
H353 H 0.4820 0.3706 0.5994 0.0916 1.0000 Uiso R . . . . . .
H351 H 0.4982 0.4299 0.5553 0.0915 1.0000 Uiso R . . . . . .
H352 H 0.4607 0.4699 0.5588 0.0919 1.0000 Uiso R . . . . . .
H361 H 0.4682 0.5058 0.6712 0.1032 1.0000 Uiso R . . . . . .
H362 H 0.4875 0.6336 0.6863 0.1029 1.0000 Uiso R . . . . . .
H363 H 0.4558 0.6198 0.6326 0.1027 1.0000 Uiso R . . . . . .
H381 H 0.6714 0.4798 0.4731 0.0391 1.0000 Uiso R . . . . . .
H391 H 0.6436 0.3707 0.3908 0.0484 1.0000 Uiso R . . . . . .
H401 H 0.6069 0.2121 0.3942 0.0548 1.0000 Uiso R . . . . . .
H411 H 0.5987 0.1573 0.4803 0.0530 1.0000 Uiso R . . . . . .
H421 H 0.6275 0.2660 0.5590 0.0389 1.0000 Uiso R . . . . . .
H501 H 0.7589 0.5735 0.5647 0.0673 1.0000 Uiso R . . . . . .
H503 H 0.7791 0.4504 0.5648 0.0667 1.0000 Uiso R . . . . . .
H502 H 0.7417 0.4745 0.5217 0.0672 1.0000 Uiso R . . . . . .
H512 H 0.7527 0.6651 0.6476 0.0706 1.0000 Uiso R . . . . . .
H511 H 0.7807 0.5895 0.6946 0.0705 1.0000 Uiso R . . . . . .
H513 H 0.7452 0.6338 0.7039 0.0702 1.0000 Uiso R . . . . . .
H523 H 0.7396 0.4660 0.7598 0.0592 1.0000 Uiso R . . . . . .
H521 H 0.7235 0.3361 0.7571 0.0595 1.0000 Uiso R . . . . . .
H522 H 0.6991 0.4500 0.7386 0.0589 1.0000 Uiso R . . . . . .
H531 H 0.6968 0.1771 0.6958 0.0596 1.0000 Uiso R . . . . . .
H532 H 0.7176 0.1096 0.6597 0.0602 1.0000 Uiso R . . . . . .
H533 H 0.6789 0.1512 0.6320 0.0602 1.0000 Uiso R . . . . . .
H543 H 0.7179 0.2682 0.5141 0.0570 1.0000 Uiso R . . . . . .
H541 H 0.7398 0.1744 0.5579 0.0572 1.0000 Uiso R . . . . . .
H542 H 0.6996 0.1774 0.5450 0.0576 1.0000 Uiso R . . . . . .
H551 H 0.6767 0.9222 0.5633 0.0779 0.870(4) Uiso R . P 2 1 . .
H552 H 0.7064 0.8427 0.6083 0.0782 0.870(4) Uiso R . P 2 1 . .
H553 H 0.6644 0.8357 0.6041 0.0777 0.870(4) Uiso R . P 2 1 . .
H562 H 0.6346 0.8291 0.4789 0.0872 0.870(4) Uiso R . P 2 1 . .
H563 H 0.6210 0.7536 0.5235 0.0871 0.870(4) Uiso R . P 2 1 . .
H561 H 0.6320 0.6825 0.4766 0.0870 0.870(4) Uiso R . P 2 1 . .
H571 H 0.6978 0.8290 0.4865 0.0990 0.870(4) Uiso R . P 2 1 . .
H572 H 0.7233 0.7467 0.5331 0.0989 0.870(4) Uiso R . P 2 1 . .
H573 H 0.6963 0.6861 0.4813 0.0984 0.870(4) Uiso R . P 2 1 . .
H582 H 0.7077 0.8867 0.5663 0.0710 0.130(4) Uiso R . P 2 2 . .
H583 H 0.7304 0.7678 0.5724 0.0709 0.130(4) Uiso R . P 2 2 . .
H581 H 0.7099 0.7947 0.6156 0.0710 0.130(4) Uiso R . P 2 2 . .
H591 H 0.6362 0.8665 0.5062 0.0720 0.130(4) Uiso R . P 2 2 . .
H593 H 0.6495 0.8851 0.5710 0.0719 0.130(4) Uiso R . P 2 2 . .
H592 H 0.6273 0.7689 0.5463 0.0720 0.130(4) Uiso R . P 2 2 . .
H602 H 0.6653 0.8290 0.4584 0.0660 0.130(4) Uiso R . P 2 2 . .
H601 H 0.7090 0.7120 0.4888 0.0660 0.130(4) Uiso R . P 2 2 . .
H603 H 0.6580 0.6359 0.4603 0.0660 0.130(4) 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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
C8 . B1 . N9 . 135.07(17) yes
C8 . B1 . N24 . 121.27(17) yes
N9 . B1 . N24 . 103.64(16) yes
N3 . Ti2 . N37 . 99.78(6) yes
N3 . Ti2 . N43 . 104.39(7) yes
N37 . Ti2 . N43 . 96.26(8) yes
N3 . Ti2 . C45 . 129.09(7) yes
N37 . Ti2 . C45 . 78.73(6) yes
N43 . Ti2 . C45 . 126.47(8) yes
N3 . Ti2 . C46 . 97.95(7) yes
N37 . Ti2 . C46 . 94.18(7) yes
N43 . Ti2 . C46 . 153.28(8) yes
C45 . Ti2 . C46 . 33.04(6) yes
N3 . Ti2 . C47 . 91.40(7) yes
N37 . Ti2 . C47 . 127.31(7) yes
N43 . Ti2 . C47 . 130.50(8) yes
C45 . Ti2 . C47 . 55.61(7) yes
C46 . Ti2 . C47 . 33.14(7) yes
N3 . Ti2 . C48 . 117.98(7) yes
N37 . Ti2 . C48 . 133.25(7) yes
N43 . Ti2 . C48 . 99.64(8) yes
C45 . Ti2 . C48 . 56.56(7) yes
C46 . Ti2 . C48 . 56.21(7) yes
N3 . Ti2 . C49 . 148.32(7) yes
N37 . Ti2 . C49 . 99.48(7) yes
N43 . Ti2 . C49 . 98.23(8) yes
C45 . Ti2 . C49 . 33.58(7) yes
C46 . Ti2 . C49 . 55.71(7) yes
C47 . Ti2 . C48 . 34.63(8) yes
C47 . Ti2 . C49 . 56.94(7) yes
C48 . Ti2 . C49 . 34.90(7) yes
Ti2 . N3 . C4 . 117.72(12) yes
Ti2 . N3 . C8 . 123.97(12) yes
C4 . N3 . C8 . 110.08(15) yes
N3 . C4 . C5 . 123.0(2) yes
N3 . C4 . H41 . 116.7 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 117.3(2) yes
C4 . C5 . H51 . 121.4 no
C6 . C5 . H51 . 121.3 no
C5 . C6 . C7 . 119.1(2) yes
C5 . C6 . H61 . 121.3 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 116.07(19) yes
C6 . C7 . H71 . 122.9 no
C8 . C7 . H71 . 121.0 no
C7 . C8 . N3 . 107.46(16) yes
C7 . C8 . B1 . 106.48(15) yes
N3 . C8 . B1 . 116.45(16) yes
C7 . C8 . H81 . 107.9 no
N3 . C8 . H81 . 109.3 no
B1 . C8 . H81 . 109.0 no
B1 . N9 . C10 . 133.67(15) yes
B1 . N9 . C22 . 108.21(16) yes
C10 . N9 . C22 . 116.09(15) yes
N9 . C10 . C11 . 120.47(17) yes
N9 . C10 . C15 . 117.61(18) yes
C11 . C10 . C15 . 121.54(18) yes
C10 . C11 . C12 . 117.86(19) yes
C10 . C11 . C19 . 121.85(18) yes
C12 . C11 . C19 . 120.2(2) yes
C11 . C12 . C13 . 121.3(2) yes
C11 . C12 . H121 . 119.3 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . C14 . 120.1(2) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 119.4 no
C13 . C14 . C15 . 120.9(2) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 118.8 no
C10 . C15 . C14 . 118.3(2) yes
C10 . C15 . C16 . 121.97(18) yes
C14 . C15 . C16 . 119.73(19) yes
C15 . C16 . C17 . 111.79(19) yes
C15 . C16 . C18 . 110.80(19) yes
C17 . C16 . C18 . 110.8(2) yes
C15 . C16 . H161 . 109.8 no
C17 . C16 . H161 . 107.0 no
C18 . C16 . H161 . 106.4 no
C16 . C17 . H172 . 108.5 no
C16 . C17 . H171 . 108.4 no
H172 . C17 . H171 . 109.9 no
C16 . C17 . H173 . 108.9 no
H172 . C17 . H173 . 109.0 no
H171 . C17 . H173 . 112.0 no
C16 . C18 . H181 . 108.4 no
C16 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 108.8 no
C16 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.6 no
H183 . C18 . H182 . 111.1 no
C11 . C19 . C20 . 113.25(19) yes
C11 . C19 . C21 . 109.53(18) yes
C20 . C19 . C21 . 109.99(19) yes
C11 . C19 . H191 . 108.6 no
C20 . C19 . H191 . 108.2 no
C21 . C19 . H191 . 107.1 no
C19 . C20 . H201 . 107.5 no
C19 . C20 . H202 . 110.4 no
H201 . C20 . H202 . 107.9 no
C19 . C20 . H203 . 110.8 no
H201 . C20 . H203 . 110.7 no
H202 . C20 . H203 . 109.4 no
C19 . C21 . H212 . 111.5 no
C19 . C21 . H213 . 107.7 no
H212 . C21 . H213 . 107.8 no
C19 . C21 . H211 . 110.6 no
H212 . C21 . H211 . 108.9 no
H213 . C21 . H211 . 110.4 no
N9 . C22 . C23 . 109.72(17) yes
N9 . C22 . H221 . 122.0 no
C23 . C22 . H221 . 128.2 no
C22 . C23 . N24 . 109.33(17) yes
C22 . C23 . H231 . 125.7 no
N24 . C23 . H231 . 125.0 no
C23 . N24 . B1 . 109.10(16) yes
C23 . N24 . C25 . 119.99(16) yes
B1 . N24 . C25 . 130.91(16) yes
N24 . C25 . C26 . 119.03(18) yes
N24 . C25 . C33 . 119.0(2) yes
C26 . C25 . C33 . 121.94(19) yes
C25 . C26 . C27 . 121.43(18) yes
C25 . C26 . C30 . 117.5(2) yes
C27 . C26 . C30 . 121.1(2) yes
C26 . C27 . C28 . 111.81(19) yes
C26 . C27 . C29 . 113.35(19) yes
C28 . C27 . C29 . 108.6(2) yes
C26 . C27 . H271 . 108.6 no
C28 . C27 . H271 . 108.3 no
C29 . C27 . H271 . 106.0 no
C27 . C28 . H282 . 111.2 no
C27 . C28 . H283 . 110.9 no
H282 . C28 . H283 . 109.3 no
C27 . C28 . H281 . 108.9 no
H282 . C28 . H281 . 107.8 no
H283 . C28 . H281 . 108.6 no
C27 . C29 . H291 . 108.9 no
C27 . C29 . H293 . 111.5 no
H291 . C29 . H293 . 109.0 no
C27 . C29 . H292 . 110.8 no
H291 . C29 . H292 . 108.3 no
H293 . C29 . H292 . 108.3 no
C26 . C30 . C31 . 121.3(3) yes
C26 . C30 . H301 . 118.6 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.3(2) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . C33 . 121.3(2) yes
C31 . C32 . H321 . 118.6 no
C33 . C32 . H321 . 120.1 no
C25 . C33 . C32 . 117.7(2) yes
C25 . C33 . C34 . 122.3(2) yes
C32 . C33 . C34 . 120.0(2) yes
C33 . C34 . C35 . 112.8(2) yes
C33 . C34 . C36 . 110.9(3) yes
C35 . C34 . C36 . 109.4(2) yes
C33 . C34 . H341 . 107.5 no
C35 . C34 . H341 . 108.4 no
C36 . C34 . H341 . 107.6 no
C34 . C35 . H353 . 109.7 no
C34 . C35 . H351 . 110.2 no
H353 . C35 . H351 . 109.0 no
C34 . C35 . H352 . 110.0 no
H353 . C35 . H352 . 107.3 no
H351 . C35 . H352 . 110.6 no
C34 . C36 . H361 . 110.5 no
C34 . C36 . H362 . 110.0 no
H361 . C36 . H362 . 109.6 no
C34 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 108.0 no
H362 . C36 . H363 . 109.3 no
Ti2 . N37 . C38 . 120.31(15) yes
Ti2 . N37 . C42 . 122.29(13) yes
C38 . N37 . C42 . 117.38(18) yes
N37 . C38 . C39 . 122.7(2) yes
N37 . C38 . H381 . 117.0 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 119.2(2) yes
C38 . C39 . H391 . 122.2 no
C40 . C39 . H391 . 118.7 no
C39 . C40 . C41 . 118.8(2) yes
C39 . C40 . H401 . 119.7 no
C41 . C40 . H401 . 121.5 no
C40 . C41 . C42 . 118.9(2) yes
C40 . C41 . H411 . 121.0 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . N37 . 123.0(2) yes
C41 . C42 . H421 . 119.0 no
N37 . C42 . H421 . 118.0 no
Ti2 . N43 . C44 . 177.55(14) yes
N43 . C44 . C55 . 110.31(17) yes
N43 . C44 . C56 . 106.71(18) yes
C55 . C44 . C56 . 109.21(6) yes
N43 . C44 . C57 . 111.91(17) yes
C55 . C44 . C57 . 109.39(6) yes
C56 . C44 . C57 . 109.24(6) yes
N43 . C44 . C58 . 99.7(6) yes
N43 . C44 . C59 . 117.5(6) yes
C58 . C44 . C59 . 109.25(6) yes
N43 . C44 . C60 . 111.3(6) yes
C58 . C44 . C60 . 109.23(6) yes
C59 . C44 . C60 . 109.27(6) yes
Ti2 . C45 . C46 . 75.02(11) yes
Ti2 . C45 . C49 . 69.86(11) yes
C46 . C45 . C49 . 108.47(18) yes
Ti2 . C45 . C54 . 126.81(14) yes
C46 . C45 . C54 . 125.1(2) yes
C49 . C45 . C54 . 125.96(19) yes
C45 . C46 . Ti2 . 71.94(11) yes
C45 . C46 . C47 . 107.77(19) yes
Ti2 . C46 . C47 . 70.05(11) yes
C45 . C46 . C53 . 123.83(19) yes
Ti2 . C46 . C53 . 129.36(14) yes
C47 . C46 . C53 . 127.97(19) yes
Ti2 . C47 . C46 . 76.81(11) yes
Ti2 . C47 . C48 . 69.32(11) yes
C46 . C47 . C48 . 107.99(18) yes
Ti2 . C47 . C52 . 122.17(14) yes
C46 . C47 . C52 . 127.1(2) yes
C48 . C47 . C52 . 124.8(2) yes
Ti2 . C48 . C47 . 76.05(11) yes
Ti2 . C48 . C49 . 74.42(12) yes
C47 . C48 . C49 . 107.89(19) yes
Ti2 . C48 . C51 . 120.87(15) yes
C47 . C48 . C51 . 125.5(2) yes
C49 . C48 . C51 . 126.3(2) yes
Ti2 . C49 . C48 . 70.68(11) yes
Ti2 . C49 . C45 . 76.55(11) yes
C48 . C49 . C45 . 107.85(18) yes
Ti2 . C49 . C50 . 123.65(15) yes
C48 . C49 . C50 . 126.6(2) yes
C45 . C49 . C50 . 125.2(2) yes
C49 . C50 . H501 . 109.4 no
C49 . C50 . H503 . 110.0 no
H501 . C50 . H503 . 108.8 no
C49 . C50 . H502 . 110.0 no
H501 . C50 . H502 . 107.6 no
H503 . C50 . H502 . 110.9 no
C48 . C51 . H512 . 109.2 no
C48 . C51 . H511 . 109.1 no
H512 . C51 . H511 . 111.7 no
C48 . C51 . H513 . 108.8 no
H512 . C51 . H513 . 107.8 no
H511 . C51 . H513 . 110.2 no
C47 . C52 . H523 . 109.3 no
C47 . C52 . H521 . 109.9 no
H523 . C52 . H521 . 107.6 no
C47 . C52 . H522 . 111.6 no
H523 . C52 . H522 . 109.0 no
H521 . C52 . H522 . 109.4 no
C46 . C53 . H531 . 109.8 no
C46 . C53 . H532 . 109.3 no
H531 . C53 . H532 . 108.7 no
C46 . C53 . H533 . 111.4 no
H531 . C53 . H533 . 108.7 no
H532 . C53 . H533 . 108.9 no
C45 . C54 . H543 . 110.7 no
C45 . C54 . H541 . 110.0 no
H543 . C54 . H541 . 109.8 no
C45 . C54 . H542 . 108.9 no
H543 . C54 . H542 . 108.3 no
H541 . C54 . H542 . 109.1 no
C44 . C55 . H551 . 107.0 no
C44 . C55 . H552 . 109.9 no
H551 . C55 . H552 . 111.8 no
C44 . C55 . H553 . 105.8 no
H551 . C55 . H553 . 108.1 no
H552 . C55 . H553 . 113.9 no
C44 . C56 . H562 . 111.0 no
C44 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.9 no
C44 . C56 . H561 . 109.8 no
H562 . C56 . H561 . 108.9 no
H563 . C56 . H561 . 107.7 no
C44 . C57 . H571 . 111.4 no
C44 . C57 . H572 . 106.1 no
H571 . C57 . H572 . 111.2 no
C44 . C57 . H573 . 107.8 no
H571 . C57 . H573 . 108.6 no
H572 . C57 . H573 . 111.6 no
C44 . C58 . H582 . 105.2 no
C44 . C58 . H583 . 116.1 no
H582 . C58 . H583 . 108.9 no
C44 . C58 . H581 . 108.1 no
H582 . C58 . H581 . 109.3 no
H583 . C58 . H581 . 109.0 no
C44 . C59 . H591 . 109.7 no
C44 . C59 . H593 . 114.7 no
H591 . C59 . H593 . 109.5 no
C44 . C59 . H592 . 103.4 no
H591 . C59 . H592 . 109.8 no
H593 . C59 . H592 . 109.6 no
C44 . C60 . H602 . 103.8 no
C44 . C60 . H601 . 101.2 no
H602 . C60 . H601 . 114.1 no
C44 . C60 . H603 . 107.1 no
H602 . C60 . H603 . 114.3 no
H601 . C60 . H603 . 114.5 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
B1 . C8 . 1.608(3) yes
B1 . N9 . 1.446(3) yes
B1 . N24 . 1.446(3) yes
Ti2 . N3 . 2.0358(16) yes
Ti2 . N37 . 2.1933(17) yes
Ti2 . N43 . 1.7177(18) yes
Ti2 . C45 . 2.484(2) yes
Ti2 . C46 . 2.524(2) yes
Ti2 . C47 . 2.437(2) yes
Ti2 . C48 . 2.349(2) yes
Ti2 . C49 . 2.398(2) yes
N3 . C4 . 1.378(3) yes
N3 . C8 . 1.491(2) yes
C4 . C5 . 1.361(3) yes
C4 . H41 . 0.965 no
C5 . C6 . 1.440(3) yes
C5 . H51 . 0.952 no
C6 . C7 . 1.335(3) yes
C6 . H61 . 0.946 no
C7 . C8 . 1.527(3) yes
C7 . H71 . 0.942 no
C8 . H81 . 0.998 no
N9 . C10 . 1.443(2) yes
N9 . C22 . 1.408(2) yes
C10 . C11 . 1.403(3) yes
C10 . C15 . 1.407(3) yes
C11 . C12 . 1.397(3) yes
C11 . C19 . 1.518(3) yes
C12 . C13 . 1.387(3) yes
C12 . H121 . 0.939 no
C13 . C14 . 1.379(3) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.399(3) yes
C14 . H141 . 0.937 no
C15 . C16 . 1.519(3) yes
C16 . C17 . 1.531(3) yes
C16 . C18 . 1.531(3) yes
C16 . H161 . 0.983 no
C17 . H172 . 0.969 no
C17 . H171 . 0.964 no
C17 . H173 . 0.966 no
C18 . H181 . 0.961 no
C18 . H183 . 0.955 no
C18 . H182 . 0.973 no
C19 . C20 . 1.531(3) yes
C19 . C21 . 1.542(3) yes
C19 . H191 . 1.001 no
C20 . H201 . 0.977 no
C20 . H202 . 0.977 no
C20 . H203 . 0.965 no
C21 . H212 . 0.968 no
C21 . H213 . 0.980 no
C21 . H211 . 0.961 no
C22 . C23 . 1.336(3) yes
C22 . H221 . 0.947 no
C23 . N24 . 1.395(3) yes
C23 . H231 . 0.948 no
N24 . C25 . 1.442(3) yes
C25 . C26 . 1.409(3) yes
C25 . C33 . 1.405(3) yes
C26 . C27 . 1.523(3) yes
C26 . C30 . 1.395(3) yes
C27 . C28 . 1.529(3) yes
C27 . C29 . 1.535(3) yes
C27 . H271 . 0.994 no
C28 . H282 . 0.954 no
C28 . H283 . 0.962 no
C28 . H281 . 0.953 no
C29 . H291 . 0.952 no
C29 . H293 . 0.967 no
C29 . H292 . 0.967 no
C30 . C31 . 1.383(4) yes
C30 . H301 . 0.943 no
C31 . C32 . 1.374(4) yes
C31 . H311 . 0.937 no
C32 . C33 . 1.398(3) yes
C32 . H321 . 0.962 no
C33 . C34 . 1.520(4) yes
C34 . C35 . 1.522(4) yes
C34 . C36 . 1.536(4) yes
C34 . H341 . 0.989 no
C35 . H353 . 0.966 no
C35 . H351 . 0.966 no
C35 . H352 . 0.969 no
C36 . H361 . 0.972 no
C36 . H362 . 0.965 no
C36 . H363 . 0.959 no
N37 . C38 . 1.351(3) yes
N37 . C42 . 1.342(3) yes
C38 . C39 . 1.380(3) yes
C38 . H381 . 0.952 no
C39 . C40 . 1.374(4) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.383(3) yes
C40 . H401 . 0.934 no
C41 . C42 . 1.379(3) yes
C41 . H411 . 0.934 no
C42 . H421 . 0.935 no
N43 . C44 . 1.451(2) yes
C44 . C55 . 1.526(3) yes
C44 . C56 . 1.554(3) yes
C44 . C57 . 1.518(3) yes
C44 . C58 . 1.548(6) yes
C44 . C59 . 1.524(6) yes
C44 . C60 . 1.536(6) yes
C45 . C46 . 1.425(3) yes
C45 . C49 . 1.413(3) yes
C45 . C54 . 1.507(3) yes
C46 . C47 . 1.417(3) yes
C46 . C53 . 1.502(3) yes
C47 . C48 . 1.427(3) yes
C47 . C52 . 1.503(3) yes
C48 . C49 . 1.424(3) yes
C48 . C51 . 1.502(3) yes
C49 . C50 . 1.505(3) yes
C50 . H501 . 0.947 no
C50 . H503 . 0.979 no
C50 . H502 . 0.959 no
C51 . H512 . 0.967 no
C51 . H511 . 0.966 no
C51 . H513 . 0.968 no
C52 . H523 . 0.963 no
C52 . H521 . 0.954 no
C52 . H522 . 0.963 no
C53 . H531 . 0.974 no
C53 . H532 . 0.970 no
C53 . H533 . 0.965 no
C54 . H543 . 0.970 no
C54 . H541 . 0.948 no
C54 . H542 . 0.959 no
C55 . H551 . 0.965 no
C55 . H552 . 1.004 no
C55 . H553 . 0.974 no
C56 . H562 . 0.988 no
C56 . H563 . 0.970 no
C56 . H561 . 0.976 no
C57 . H571 . 0.970 no
C57 . H572 . 0.953 no
C57 . H573 . 0.950 no
C58 . H582 . 0.962 no
C58 . H583 . 0.959 no
C58 . H581 . 0.963 no
C59 . H591 . 0.961 no
C59 . H593 . 0.959 no
C59 . H592 . 0.961 no
C60 . H602 . 1.260 no
C60 . H601 . 1.268 no
C60 . H603 . 1.266 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
C28 . H283 . C23 . 147 0.96 2.59 3.432(4) yes
C51 . H512 . C58 . 147 0.97 2.57 3.418(4) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.081 0.250 400 32 ' '
2 0.500 0.081 0.750 400 32 ' '
3 0.000 0.419 0.250 400 32 ' '
4 0.000 0.581 0.750 400 32 ' '
