#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519407.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_1519407
loop_
_publ_author_name
'Yuan, Shuai'
'Liu, Tian-Fu'
'Feng, Dawei'
'Tian, Jian'
'Wang, Kecheng'
'Qin, Junsheng'
'Zhang, Qiang'
'Chen, Ying-Pin'
'Bosch, Mathieu'
'Zou, Lanfang'
'Teat, Simon J.'
'Dalgarno, Scott J.'
'Zhou, Hong-Cai'
_publ_section_title
;
 A single crystalline porphyrinic titanium metal--organic framework
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3926
_journal_paper_doi               10.1039/C5SC00916B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'[Ti7 (mu-O)2 O2 (OH)2] (C48 H24 N4 O8)3 (C5 H11 N O)2'
_chemical_formula_sum            'C154 H96 N14 O32 Ti7'
_chemical_formula_weight         2989.75
_chemical_name_systematic        PCN-22
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-30 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.722(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.6073(6)
_cell_length_b                   17.0188(7)
_cell_length_c                   25.0871(10)
_cell_measurement_temperature    110(2)
_cell_volume                     7360.7(5)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64509
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DEF'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                6579
_reflns_number_total             10998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00916b2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1519407.cif.
;
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               1519407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 1.41050(6) -0.10070(9) 1.18909(5) 0.0822(5) Uani 1 1 d .
Ti3 Ti 1.5000 0.0000 1.0000 0.1134(11) Uani 1 4 d S
Ti2 Ti 1.36791(12) 0.0000 1.06234(11) 0.1135(8) Uani 1 2 d S
O9 O 1.3654(2) 0.0000 0.9700(2) 0.0388(12) Uani 1 2 d S
O8 O 1.4049(2) 0.0000 1.15910(18) 0.0330(10) Uani 1 2 d S
O4 O 0.47878(15) -0.08842(19) 1.06487(14) 0.0405(8) Uani 1 1 d .
N2 N 0.8840(2) -0.3790(2) 1.0873(2) 0.0618(14) Uani 1 1 d .
N3 N 0.7682(3) -0.5000 1.0862(4) 0.074(2) Uani 1 2 d S
O3 O 0.4740(3) -0.1446(2) 1.14379(19) 0.0884(16) Uani 1 1 d .
O6 O 1.6556(3) -0.0654(3) 1.75870(19) 0.0864(15) Uani 1 1 d .
N1 N 0.9979(3) -0.5000 1.0815(3) 0.063(2) Uani 1 2 d S
C21 C 0.5681(2) -0.1904(3) 1.0982(2) 0.0429(13) Uani 1 1 d .
O5 O 1.5072(2) -0.0647(3) 1.2413(2) 0.0918(16) Uani 1 1 d .
O7 O 1.4286(3) -0.1991(3) 1.2359(2) 0.115(2) Uani 1 1 d .
H7A H 1.3938 -0.2322 1.2242 0.172 Uiso 0.50 1 calc PR
C24 C 0.5028(3) -0.1357(3) 1.1013(3) 0.0468(14) Uani 1 1 d .
N6 N 1.2724(4) 0.0000 0.8903(3) 0.079(3) Uani 1 2 d SD
O2 O 1.2841(3) -0.1034(3) 1.0593(3) 0.112(2) Uani 1 1 d .
C20 C 0.6013(3) -0.1917(3) 1.0524(2) 0.0496(14) Uani 1 1 d .
H20 H 0.5831 -0.1569 1.0229 0.059 Uiso 1 1 calc R
C19 C 0.6608(3) -0.2436(3) 1.0499(3) 0.0624(17) Uani 1 1 d .
H19 H 0.6848 -0.2431 1.0192 0.075 Uiso 1 1 calc R
C18 C 0.6857(3) -0.2963(3) 1.0918(3) 0.0610(18) Uani 1 1 d .
C14 C 0.8232(3) -0.3325(3) 1.0911(3) 0.0623(18) Uani 1 1 d .
C2 C 1.2072(3) -0.1948(3) 1.0951(3) 0.0566(16) Uani 1 1 d .
C11 C 0.9480(3) -0.3328(3) 1.0915(3) 0.0661(19) Uani 1 1 d .
C16 C 0.7217(3) -0.4344(3) 1.0842(3) 0.080(2) Uani 1 1 d .
C15 C 0.7455(3) -0.3579(3) 1.0880(3) 0.073(2) Uani 1 1 d .
C5 C 1.0853(3) -0.2978(3) 1.0899(3) 0.0636(18) Uani 1 1 d .
C12 C 0.9265(3) -0.2540(3) 1.0999(3) 0.074(2) Uani 1 1 d .
H12 H 0.9602 -0.2098 1.1049 0.089 Uiso 1 1 calc R
C8 C 1.0223(3) -0.3576(3) 1.0864(3) 0.0671(19) Uani 1 1 d .
C13 C 0.8502(3) -0.2529(3) 1.0994(3) 0.071(2) Uani 1 1 d .
H13 H 0.8198 -0.2081 1.1037 0.085 Uiso 1 1 calc R
C22 C 0.5945(3) -0.2412(3) 1.1403(3) 0.0673(17) Uani 1 1 d .
H22 H 0.5733 -0.2394 1.1723 0.081 Uiso 1 1 calc R
N5 N 1.9763(4) 0.0000 1.4156(3) 0.139(5) Uani 1 2 d S
O1 O 1.3174(3) -0.1327(4) 1.1433(3) 0.133(2) Uani 1 1 d .
C1 C 1.2747(3) -0.1364(4) 1.0977(4) 0.075(2) Uani 1 1 d .
C23 C 0.6520(3) -0.2949(4) 1.1364(3) 0.077(2) Uani 1 1 d .
H23 H 0.6683 -0.3315 1.1650 0.093 Uiso 1 1 calc R
N4 N 1.8850(4) 0.0000 1.4994(3) 0.124(4) Uani 1 2 d S
C45 C 1.6769(5) 0.0000 1.7459(4) 0.075(3) Uani 1 2 d S
C46 C 1.3456(4) 0.0000 0.9228(5) 0.073(3) Uani 1 2 d SD
H46 H 1.3868 0.0000 0.9035 0.088 Uiso 1 2 calc SR
C44 C 1.7378(5) 0.0000 1.7086(4) 0.084(3) Uani 1 2 d S
C17 C 0.6415(3) -0.4609(3) 1.0783(4) 0.111(3) Uani 1 1 d .
H17 H 0.5972 -0.4281 1.0751 0.133 Uiso 1 1 calc R
C26 C 1.6206(5) 0.0000 1.2886(4) 0.091(4) Uani 1 2 d S
C25 C 1.5379(5) 0.0000 1.2538(4) 0.090(4) Uani 1 2 d S
C9 C 1.0432(3) -0.4350(3) 1.0794(3) 0.0693(19) Uani 1 1 d .
C41 C 1.8374(5) 0.0000 1.6389(4) 0.119(4) Uani 1 2 d S
C29 C 1.7595(6) 0.0000 1.3559(4) 0.124(6) Uani 1 2 d S
C34 C 2.0325(5) 0.0000 1.3833(4) 0.134(6) Uani 1 2 d S
C40 C 1.8878(5) 0.0000 1.5962(4) 0.119(4) Uani 1 2 d S
C10 C 1.1181(3) -0.4610(3) 1.0725(4) 0.108(3) Uani 1 1 d .
H10 H 1.1603 -0.4281 1.0686 0.130 Uiso 1 1 calc R
C31 C 1.9057(5) 0.0000 1.3825(4) 0.131(6) Uani 1 2 d S
C7 C 1.1918(4) -0.2269(5) 1.1409(3) 0.105(3) Uani 1 1 d .
H7 H 1.2236 -0.2148 1.1753 0.126 Uiso 1 1 calc R
C3 C 1.1629(4) -0.2128(5) 1.0462(4) 0.114(3) Uani 1 1 d .
H3A H 1.1739 -0.1905 1.0139 0.137 Uiso 1 1 calc R
C30 C 1.8345(5) 0.0000 1.4010(4) 0.141(6) Uani 1 2 d S
C6 C 1.1288(5) -0.2785(5) 1.1377(4) 0.112(3) Uani 1 1 d .
H6 H 1.1171 -0.2997 1.1701 0.134 Uiso 1 1 calc R
C36 C 1.7535(5) 0.0000 1.4735(4) 0.162(8) Uani 1 2 d S
H36 H 1.7035 0.0000 1.4505 0.195 Uiso 1 2 calc SR
C35 C 1.8272(5) 0.0000 1.4549(4) 0.135(6) Uani 1 2 d S
C37 C 1.7671(5) 0.0000 1.5249(4) 0.136(6) Uani 1 2 d S
H37 H 1.7295 0.0000 1.5473 0.163 Uiso 1 2 calc SR
C49 C 1.2491(7) 0.0000 0.8344(4) 0.120(5) Uani 1 2 d SD
H49A H 1.2892 0.0235 0.8189 0.143 Uiso 0.50 1 d PR
H49B H 1.2035 0.0320 0.8245 0.143 Uiso 0.50 1 d PR
C33 C 1.9916(5) 0.0000 1.3279(4) 0.178(9) Uani 1 2 d S
H33 H 2.0141 0.0000 1.2966 0.214 Uiso 1 2 calc SR
C4 C 1.1001(4) -0.2651(5) 1.0435(4) 0.122(3) Uani 1 1 d .
H4A H 1.0681 -0.2775 1.0093 0.147 Uiso 1 1 calc R
C38 C 1.8512(5) 0.0000 1.5435(4) 0.136(6) Uani 1 2 d S
C32 C 1.9137(5) 0.0000 1.3284(5) 0.152(7) Uani 1 2 d S
H32 H 1.8726 0.0000 1.2973 0.182 Uiso 1 2 calc SR
C43 C 1.7622(5) -0.0687(6) 1.6920(3) 0.119(3) Uani 1 1 d .
H43 H 1.7444 -0.1166 1.7046 0.142 Uiso 1 1 calc R
C28 C 1.7264(4) 0.0706(7) 1.3388(4) 0.135(4) Uani 1 1 d .
H28 H 1.7528 0.1181 1.3506 0.162 Uiso 1 1 calc R
C27 C 1.6548(4) 0.0726(7) 1.3043(4) 0.129(4) Uani 1 1 d .
H27 H 1.6300 0.1207 1.2920 0.155 Uiso 1 1 calc R
C42 C 1.8139(5) -0.0702(7) 1.6561(4) 0.145(4) Uani 1 1 d .
H42 H 1.8319 -0.1185 1.6442 0.173 Uiso 1 1 calc R
C47 C 1.2173(10) -0.0356(16) 0.9188(8) 0.246(12) Uani 0.50 1 d PD
H47A H 1.2491 -0.0610 0.9495 0.295 Uiso 0.50 1 d PR
H47B H 1.1937 -0.0776 0.8956 0.295 Uiso 0.50 1 d PR
C50 C 1.2307(11) -0.0861(11) 0.8082(6) 0.128(7) Uani 0.50 1 d P
H50A H 1.2777 -0.1184 0.8164 0.191 Uiso 0.50 1 calc PR
H50B H 1.2135 -0.0813 0.7686 0.191 Uiso 0.50 1 calc PR
H50C H 1.1897 -0.1109 0.8235 0.191 Uiso 0.50 1 calc PR
C48 C 1.1530(13) 0.0000 0.9422(8) 0.246(12) Uani 1 2 d SD
H48A H 1.1297 -0.0417 0.9591 0.368 Uiso 0.50 1 d PR
H48B H 1.1719 0.0396 0.9689 0.368 Uiso 0.50 1 d PR
H48C H 1.1150 0.0226 0.9134 0.368 Uiso 0.50 1 d PR
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
O8 Ti1 O1 93.0(2) . .
O8 Ti1 O3 96.25(17) . 1_655
O1 Ti1 O3 93.8(3) . 1_655
O8 Ti1 O5 87.2(2) . .
O1 Ti1 O5 176.9(3) . .
O3 Ti1 O5 89.2(2) 1_655 .
O8 Ti1 O6 89.91(18) . 2_858
O1 Ti1 O6 86.3(3) . 2_858
O3 Ti1 O6 173.8(2) 1_655 2_858
O5 Ti1 O6 90.6(2) . 2_858
O8 Ti1 O7 168.1(2) . .
O1 Ti1 O7 97.4(3) . .
O3 Ti1 O7 88.80(19) 1_655 .
O5 Ti1 O7 82.1(2) . .
O6 Ti1 O7 85.1(2) 2_858 .
O4 Ti3 O4 180.000(1) 4_655 2_757
O4 Ti3 O4 98.36(15) 4_655 3_757
O4 Ti3 O4 81.64(15) 2_757 3_757
O4 Ti3 O4 81.64(15) 4_655 1_655
O4 Ti3 O4 98.36(15) 2_757 1_655
O4 Ti3 O4 180.000(1) 3_757 1_655
O4 Ti3 O9 85.87(12) 4_655 .
O4 Ti3 O9 94.13(12) 2_757 .
O4 Ti3 O9 94.13(12) 3_757 .
O4 Ti3 O9 85.87(12) 1_655 .
O4 Ti3 O9 94.13(12) 4_655 3_857
O4 Ti3 O9 85.87(12) 2_757 3_857
O4 Ti3 O9 85.87(12) 3_757 3_857
O4 Ti3 O9 94.13(12) 1_655 3_857
O9 Ti3 O9 180.0 . 3_857
O4 Ti3 Ti2 127.71(7) 4_655 3_857
O4 Ti3 Ti2 52.29(7) 2_757 3_857
O4 Ti3 Ti2 52.29(7) 3_757 3_857
O4 Ti3 Ti2 127.71(7) 1_655 3_857
O9 Ti3 Ti2 131.54(14) . 3_857
O9 Ti3 Ti2 48.46(14) 3_857 3_857
O4 Ti3 Ti2 52.29(7) 4_655 .
O4 Ti3 Ti2 127.71(7) 2_757 .
O4 Ti3 Ti2 127.71(7) 3_757 .
O4 Ti3 Ti2 52.29(7) 1_655 .
O9 Ti3 Ti2 48.46(14) . .
O9 Ti3 Ti2 131.54(14) 3_857 .
Ti2 Ti3 Ti2 180.000(1) 3_857 .
O2 Ti2 O2 100.6(3) . 4
O2 Ti2 O9 94.95(19) . .
O2 Ti2 O9 94.95(19) 4 .
O2 Ti2 O8 94.29(18) . .
O2 Ti2 O8 94.29(18) 4 .
O9 Ti2 O8 165.52(17) . .
O2 Ti2 O4 167.49(17) . 4_655
O2 Ti2 O4 91.92(16) 4 4_655
O9 Ti2 O4 83.04(13) . 4_655
O8 Ti2 O4 85.53(13) . 4_655
O2 Ti2 O4 91.92(16) . 1_655
O2 Ti2 O4 167.49(17) 4 1_655
O9 Ti2 O4 83.04(13) . 1_655
O8 Ti2 O4 85.53(13) . 1_655
O4 Ti2 O4 75.59(15) 4_655 1_655
O2 Ti2 Ti3 122.41(17) . .
O2 Ti2 Ti3 122.41(17) 4 .
O9 Ti2 Ti3 49.26(11) . .
O8 Ti2 Ti3 116.26(12) . .
O4 Ti2 Ti3 47.88(8) 4_655 .
O4 Ti2 Ti3 47.88(9) 1_655 .
C46 O9 Ti2 164.0(5) . .
C46 O9 Ti3 113.7(5) . .
Ti2 O9 Ti3 82.28(17) . .
Ti1 O8 Ti1 133.4(3) 4 .
Ti1 O8 Ti2 113.07(13) 4 .
Ti1 O8 Ti2 113.07(13) . .
C24 O4 Ti3 151.0(3) . 1_455
C24 O4 Ti2 125.0(3) . 1_455
Ti3 O4 Ti2 79.83(11) 1_455 1_455
C11 N2 C14 108.2(4) . .
C16 N3 C16 108.2(5) . 4_545
C24 O3 Ti1 146.3(4) . 1_455
C45 O6 Ti1 133.1(5) . 2_858
C9 N1 C9 107.7(5) 4_545 .
C22 C21 C20 119.6(4) . .
C22 C21 C24 119.7(5) . .
C20 C21 C24 120.7(5) . .
C25 O5 Ti1 134.5(6) . .
Ti1 O7 H7A 109.5 . .
O4 C24 O3 124.3(4) . .
O4 C24 C21 121.5(5) . .
O3 C24 C21 114.2(5) . .
C46 N6 C49 130.7(9) . .
C46 N6 C47 110.3(10) . 4
C49 N6 C47 114.2(11) . 4
C46 N6 C47 110.3(10) . .
C49 N6 C47 114.2(11) . .
C47 N6 C47 49(2) 4 .
C1 O2 Ti2 123.2(5) . .
C21 C20 C19 119.8(5) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C18 C19 C20 120.4(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C23 C18 C19 119.2(5) . .
C23 C18 C15 119.3(6) . .
C19 C18 C15 121.5(6) . .
N2 C14 C15 125.9(5) . .
N2 C14 C13 108.6(4) . .
C15 C14 C13 125.5(4) . .
C3 C2 C7 120.3(6) . .
C3 C2 C1 118.9(7) . .
C7 C2 C1 120.9(7) . .
N2 C11 C8 126.3(5) . .
N2 C11 C12 108.4(4) . .
C8 C11 C12 125.3(5) . .
C15 C16 N3 126.7(4) . .
C15 C16 C17 125.4(5) . .
N3 C16 C17 107.9(5) . .
C16 C15 C14 124.9(5) . .
C16 C15 C18 117.4(4) . .
C14 C15 C18 117.7(4) . .
C6 C5 C4 119.8(6) . .
C6 C5 C8 120.4(6) . .
C4 C5 C8 119.8(7) . .
C13 C12 C11 107.9(5) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C9 C8 C11 124.9(4) . .
C9 C8 C5 116.1(4) . .
C11 C8 C5 118.9(5) . .
C12 C13 C14 106.9(5) . .
C12 C13 H13 126.6 . .
C14 C13 H13 126.6 . .
C21 C22 C23 120.0(6) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C31 N5 C34 108.4(7) . .
C1 O1 Ti1 150.5(5) . .
O2 C1 O1 125.7(6) . .
O2 C1 C2 121.3(8) . .
O1 C1 C2 112.9(7) . .
C18 C23 C22 121.0(6) . .
C18 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C38 N4 C35 107.0(7) . .
O6 C45 O6 128.2(7) 4 .
O6 C45 C44 115.9(4) 4 .
O6 C45 C44 115.9(4) . .
O9 C46 N6 130.8(9) . .
O9 C46 H46 114.6 . .
N6 C46 H46 114.6 . .
C43 C44 C43 121.5(9) . 4
C43 C44 C45 119.2(4) . .
C43 C44 C45 119.2(4) 4 .
C17 C17 C16 108.0(3) 4_545 .
C17 C17 H17 126.0 4_545 .
C16 C17 H17 126.0 . .
C27 C26 C27 124.5(10) 4 .
C27 C26 C25 117.7(5) 4 .
C27 C26 C25 117.7(5) . .
O5 C25 O5 125.4(9) 4 .
O5 C25 C26 117.3(4) 4 .
O5 C25 C26 117.3(4) . .
N1 C9 C8 126.2(4) . .
N1 C9 C10 108.2(5) . .
C8 C9 C10 125.5(5) . .
C42 C41 C42 122.5(9) . 4
C42 C41 C40 118.7(5) . .
C42 C41 C40 118.7(5) 4 .
C28 C29 C28 123.2(12) . 4
C28 C29 C30 118.3(6) . .
C28 C29 C30 118.3(6) 4 .
N5 C34 C40 124.3(8) . 3_958
N5 C34 C33 106.7(8) . .
C40 C34 C33 129.0(8) 3_958 .
C34 C40 C38 127.4(8) 3_958 .
C34 C40 C41 115.3(8) 3_958 .
C38 C40 C41 117.3(8) . .
C10 C10 C9 107.9(3) 4_545 .
C10 C10 H10 126.0 4_545 .
C9 C10 H10 126.0 . .
N5 C31 C30 124.2(8) . .
N5 C31 C32 109.7(7) . .
C30 C31 C32 126.1(9) . .
C2 C7 C6 119.8(7) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C2 C3 C4 119.3(7) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C35 C30 C31 125.6(9) . .
C35 C30 C29 118.5(8) . .
C31 C30 C29 115.9(9) . .
C5 C6 C7 120.7(7) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C37 C36 C35 109.2(9) . .
C37 C36 H36 125.4 . .
C35 C36 H36 125.4 . .
N4 C35 C30 127.2(7) . .
N4 C35 C36 107.7(8) . .
C30 C35 C36 125.1(9) . .
C36 C37 C38 107.1(8) . .
C36 C37 H37 126.4 . .
C38 C37 H37 126.4 . .
N6 C49 C50 114.2(7) . 4
N6 C49 C50 114.2(7) . .
C50 C49 C50 130.7(13) 4 .
N6 C49 H49A 108.7 . .
C50 C49 H49A 63.8 4 .
C50 C49 H49A 108.4 . .
N6 C49 H49B 108.9 . .
C50 C49 H49B 44.8 4 .
C50 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
C32 C33 C34 107.4(9) . .
C32 C33 H33 126.3 . .
C34 C33 H33 126.3 . .
C5 C4 C3 120.1(7) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N4 C38 C40 126.6(8) . .
N4 C38 C37 109.0(8) . .
C40 C38 C37 124.4(8) . .
C33 C32 C31 107.9(9) . .
C33 C32 H32 126.1 . .
C31 C32 H32 126.1 . .
C44 C43 C42 120.3(9) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C29 C28 C27 119.8(11) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C26 C27 C28 116.3(11) . .
C26 C27 H27 121.9 . .
C28 C27 H27 121.9 . .
C41 C42 C43 117.7(9) . .
C41 C42 H42 121.2 . .
C43 C42 H42 121.2 . .
C47 C47 N6 65.3(12) 4 .
C47 C47 C48 66.3(11) 4 .
N6 C47 C48 131(2) . .
C47 C47 H47A 116.8 4 .
N6 C47 H47A 104.1 . .
C48 C47 H47A 103.3 . .
C47 C47 H47B 138.1 4 .
N6 C47 H47B 105.2 . .
C48 C47 H47B 105.7 . .
H47A C47 H47B 105.2 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C47 C48 C47 47(2) . 4
C47 C48 H48A 107.3 . .
C47 C48 H48A 153.2 4 .
C47 C48 H48B 111.8 . .
C47 C48 H48B 78.8 4 .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.3 . .
C47 C48 H48C 90.4 4 .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O8 1.866(2) .
Ti1 O1 1.880(6) .
Ti1 O3 1.901(4) 1_655
Ti1 O5 2.020(5) .
Ti1 O6 2.013(4) 2_858
Ti1 O7 2.032(5) .
Ti3 O4 2.302(3) 4_655
Ti3 O4 2.302(3) 2_757
Ti3 O4 2.302(3) 3_757
Ti3 O4 2.302(3) 1_655
Ti3 O9 2.336(4) .
Ti3 O9 2.336(4) 3_857
Ti3 Ti2 3.055(2) 3_857
Ti3 Ti2 3.055(2) .
Ti2 O2 2.287(5) .
Ti2 O2 2.287(4) 4
Ti2 O9 2.308(6) .
Ti2 O8 2.382(5) .
Ti2 O4 2.455(3) 4_655
Ti2 O4 2.455(3) 1_655
O9 C46 1.164(10) .
O8 Ti1 1.866(2) 4
O4 C24 1.227(6) .
O4 Ti3 2.302(3) 1_455
O4 Ti2 2.455(3) 1_455
N2 C11 1.362(6) .
N2 C14 1.349(6) .
N3 C16 1.379(6) .
N3 C16 1.380(6) 4_545
O3 C24 1.279(6) .
O3 Ti1 1.901(4) 1_455
O6 C45 1.237(5) .
O6 Ti1 2.013(4) 2_858
N1 C9 1.370(6) 4_545
N1 C9 1.370(6) .
C21 C22 1.372(7) .
C21 C20 1.392(7) .
C21 C24 1.494(6) .
O5 C25 1.238(6) .
O7 H7A 0.8400 .
N6 C46 1.378(8) .
N6 C49 1.378(8) .
N6 C47 1.450(2) 4
N6 C47 1.450(2) .
O2 C1 1.154(8) .
C20 C19 1.381(6) .
C20 H20 0.9500 .
C19 C18 1.383(8) .
C19 H19 0.9500 .
C18 C23 1.369(9) .
C18 C15 1.504(7) .
C14 C15 1.421(7) .
C14 C13 1.437(7) .
C2 C3 1.349(9) .
C2 C7 1.349(9) .
C2 C1 1.541(7) .
C11 C8 1.404(7) .
C11 C12 1.422(7) .
C16 C15 1.365(7) .
C16 C17 1.461(7) .
C5 C6 1.327(10) .
C5 C4 1.361(10) .
C5 C8 1.496(7) .
C12 C13 1.341(7) .
C12 H12 0.9500 .
C8 C9 1.388(7) .
C13 H13 0.9500 .
C22 C23 1.382(7) .
C22 H22 0.9500 .
N5 C31 1.348(11) .
N5 C34 1.399(10) .
O1 C1 1.238(9) .
C23 H23 0.9500 .
N4 C38 1.358(11) .
N4 C35 1.349(11) .
C45 O6 1.237(5) 4
C45 C44 1.561(10) .
C46 H46 0.9500 .
C44 C43 1.340(9) .
C44 C43 1.340(9) 4
C17 C17 1.331(11) 4_545
C17 H17 0.9500 .
C26 C27 1.396(10) 4
C26 C27 1.396(10) .
C26 C25 1.538(12) .
C25 O5 1.238(6) 4
C9 C10 1.436(7) .
C41 C42 1.364(11) .
C41 C42 1.364(10) 4
C41 C40 1.525(11) .
C29 C28 1.365(11) .
C29 C28 1.366(11) 4
C29 C30 1.555(14) .
C34 C40 1.393(12) 3_958
C34 C33 1.430(13) .
C40 C34 1.393(12) 3_958
C40 C38 1.349(13) .
C10 C10 1.328(12) 4_545
C10 H10 0.9500 .
C31 C30 1.422(11) .
C31 C32 1.393(13) .
C7 C6 1.404(9) .
C7 H7 0.9500 .
C3 C4 1.411(9) .
C3 H3A 0.9500 .
C30 C35 1.384(13) .
C6 H6 0.9500 .
C36 C37 1.263(13) .
C36 C35 1.465(11) .
C36 H36 0.9500 .
C37 C38 1.459(12) .
C37 H37 0.9500 .
C49 C50 1.612(18) 4
C49 C50 1.612(18) .
C49 H49A 0.9599 .
C49 H49B 0.9600 .
C33 C32 1.373(12) .
C33 H33 0.9500 .
C4 H4A 0.9500 .
C32 H32 0.9500 .
C43 C42 1.406(8) .
C43 H43 0.9500 .
C28 C27 1.377(10) .
C28 H28 0.9500 .
C27 H27 0.9500 .
C42 H42 0.9500 .
C47 C47 1.21(5) 4
C47 C48 1.505(2) .
C47 H47A 0.9601 .
C47 H47B 0.9600 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C48 C47 1.505(2) 4
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9602 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Ti3 Ti2 O2 -170.1(2) 4_655 .
O4 Ti3 Ti2 O2 9.9(2) 2_757 .
O4 Ti3 Ti2 O2 121.4(2) 3_757 .
O4 Ti3 Ti2 O2 -58.6(2) 1_655 .
O9 Ti3 Ti2 O2 65.7(2) . .
O9 Ti3 Ti2 O2 -114.3(2) 3_857 .
Ti2 Ti3 Ti2 O2 -114.3(6) 3_857 .
O4 Ti3 Ti2 O2 58.6(2) 4_655 4
O4 Ti3 Ti2 O2 -121.4(2) 2_757 4
O4 Ti3 Ti2 O2 -9.9(2) 3_757 4
O4 Ti3 Ti2 O2 170.1(2) 1_655 4
O9 Ti3 Ti2 O2 -65.7(2) . 4
O9 Ti3 Ti2 O2 114.3(2) 3_857 4
Ti2 Ti3 Ti2 O2 114.3(4) 3_857 4
O4 Ti3 Ti2 O9 124.28(11) 4_655 .
O4 Ti3 Ti2 O9 -55.72(11) 2_757 .
O4 Ti3 Ti2 O9 55.72(11) 3_757 .
O4 Ti3 Ti2 O9 -124.28(11) 1_655 .
O9 Ti3 Ti2 O9 180.000(1) 3_857 .
Ti2 Ti3 Ti2 O9 180.0(4) 3_857 .
O4 Ti3 Ti2 O8 -55.72(11) 4_655 .
O4 Ti3 Ti2 O8 124.28(11) 2_757 .
O4 Ti3 Ti2 O8 -124.28(11) 3_757 .
O4 Ti3 Ti2 O8 55.72(11) 1_655 .
O9 Ti3 Ti2 O8 180.000(1) . .
O9 Ti3 Ti2 O8 0.000(1) 3_857 .
Ti2 Ti3 Ti2 O8 0.0(4) 3_857 .
O4 Ti3 Ti2 O4 180.0 2_757 4_655
O4 Ti3 Ti2 O4 -68.6(2) 3_757 4_655
O4 Ti3 Ti2 O4 111.4(2) 1_655 4_655
O9 Ti3 Ti2 O4 -124.28(11) . 4_655
O9 Ti3 Ti2 O4 55.72(11) 3_857 4_655
Ti2 Ti3 Ti2 O4 55.7(4) 3_857 4_655
O4 Ti3 Ti2 O4 -111.4(2) 4_655 1_655
O4 Ti3 Ti2 O4 68.6(2) 2_757 1_655
O4 Ti3 Ti2 O4 180.000(1) 3_757 1_655
O9 Ti3 Ti2 O4 124.28(11) . 1_655
O9 Ti3 Ti2 O4 -55.72(11) 3_857 1_655
Ti2 Ti3 Ti2 O4 -55.7(5) 3_857 1_655
O2 Ti2 O9 C46 50.54(15) . .
O2 Ti2 O9 C46 -50.54(15) 4 .
O8 Ti2 O9 C46 180.000(13) . .
O4 Ti2 O9 C46 -141.87(8) 4_655 .
O4 Ti2 O9 C46 141.87(8) 1_655 .
Ti3 Ti2 O9 C46 180.000(12) . .
O2 Ti2 O9 Ti3 -129.46(15) . .
O2 Ti2 O9 Ti3 129.46(15) 4 .
O8 Ti2 O9 Ti3 0.000(3) . .
O4 Ti2 O9 Ti3 38.13(8) 4_655 .
O4 Ti2 O9 Ti3 -38.13(8) 1_655 .
O4 Ti3 O9 C46 139.05(8) 4_655 .
O4 Ti3 O9 C46 -40.95(8) 2_757 .
O4 Ti3 O9 C46 40.95(8) 3_757 .
O4 Ti3 O9 C46 -139.05(8) 1_655 .
O9 Ti3 O9 C46 180.0(10) 3_857 .
Ti2 Ti3 O9 C46 0.000(4) 3_857 .
Ti2 Ti3 O9 C46 180.000(4) . .
O4 Ti3 O9 Ti2 -40.95(8) 4_655 .
O4 Ti3 O9 Ti2 139.05(8) 2_757 .
O4 Ti3 O9 Ti2 -139.05(8) 3_757 .
O4 Ti3 O9 Ti2 40.95(8) 1_655 .
O9 Ti3 O9 Ti2 0.0(10) 3_857 .
Ti2 Ti3 O9 Ti2 180.000(1) 3_857 .
O1 Ti1 O8 Ti1 127.7(3) . 4
O3 Ti1 O8 Ti1 -138.1(3) 1_655 4
O5 Ti1 O8 Ti1 -49.2(3) . 4
O6 Ti1 O8 Ti1 41.4(3) 2_858 4
O7 Ti1 O8 Ti1 -23.4(11) . 4
O1 Ti1 O8 Ti2 -43.5(3) . .
O3 Ti1 O8 Ti2 50.7(2) 1_655 .
O5 Ti1 O8 Ti2 139.6(2) . .
O6 Ti1 O8 Ti2 -129.8(2) 2_858 .
O7 Ti1 O8 Ti2 165.4(8) . .
O2 Ti2 O8 Ti1 -137.0(2) . 4
O2 Ti2 O8 Ti1 -36.0(2) 4 4
O9 Ti2 O8 Ti1 93.48(16) . 4
O4 Ti2 O8 Ti1 55.55(18) 4_655 4
O4 Ti2 O8 Ti1 131.41(18) 1_655 4
Ti3 Ti2 O8 Ti1 93.48(16) . 4
O2 Ti2 O8 Ti1 36.0(2) . .
O2 Ti2 O8 Ti1 137.0(2) 4 .
O9 Ti2 O8 Ti1 -93.48(16) . .
O4 Ti2 O8 Ti1 -131.41(18) 4_655 .
O4 Ti2 O8 Ti1 -55.55(18) 1_655 .
Ti3 Ti2 O8 Ti1 -93.48(16) . .
O8 Ti1 O5 C25 12.6(9) . .
O1 Ti1 O5 C25 -80(5) . .
O3 Ti1 O5 C25 108.9(9) 1_655 .
O6 Ti1 O5 C25 -77.3(9) 2_858 .
O7 Ti1 O5 C25 -162.3(9) . .
Ti3 O4 C24 O3 143.6(5) 1_455 .
Ti2 O4 C24 O3 -1.2(7) 1_455 .
Ti3 O4 C24 C21 -38.5(10) 1_455 .
Ti2 O4 C24 C21 176.7(3) 1_455 .
Ti1 O3 C24 O4 -17.5(12) 1_455 .
Ti1 O3 C24 C21 164.6(6) 1_455 .
C22 C21 C24 O4 178.5(5) . .
C20 C21 C24 O4 -3.0(7) . .
C22 C21 C24 O3 -3.4(7) . .
C20 C21 C24 O3 175.1(5) . .
O2 Ti2 O2 C1 -97.0(6) 4 .
O9 Ti2 O2 C1 167.0(6) . .
O8 Ti2 O2 C1 -1.8(6) . .
O4 Ti2 O2 C1 86.9(12) 4_655 .
O4 Ti2 O2 C1 83.8(6) 1_655 .
Ti3 Ti2 O2 C1 123.2(5) . .
C22 C21 C20 C19 -0.4(8) . .
C24 C21 C20 C19 -179.0(5) . .
C21 C20 C19 C18 2.3(8) . .
C20 C19 C18 C23 -1.7(9) . .
C20 C19 C18 C15 174.7(5) . .
C11 N2 C14 C15 179.2(7) . .
C11 N2 C14 C13 -1.4(8) . .
C14 N2 C11 C8 -176.0(7) . .
C14 N2 C11 C12 1.7(8) . .
C16 N3 C16 C15 176.4(5) 4_545 .
C16 N3 C16 C17 -2.3(12) 4_545 .
N3 C16 C15 C14 4.6(14) . .
C17 C16 C15 C14 -176.9(8) . .
N3 C16 C15 C18 -172.5(8) . .
C17 C16 C15 C18 6.0(13) . .
N2 C14 C15 C16 4.4(13) . .
C13 C14 C15 C16 -174.9(8) . .
N2 C14 C15 C18 -178.5(7) . .
C13 C14 C15 C18 2.2(11) . .
C23 C18 C15 C16 64.8(9) . .
C19 C18 C15 C16 -111.6(8) . .
C23 C18 C15 C14 -112.5(7) . .
C19 C18 C15 C14 71.1(9) . .
N2 C11 C12 C13 -1.4(9) . .
C8 C11 C12 C13 176.4(7) . .
N2 C11 C8 C9 -4.1(12) . .
C12 C11 C8 C9 178.5(7) . .
N2 C11 C8 C5 177.3(7) . .
C12 C11 C8 C5 0.0(11) . .
C6 C5 C8 C9 -90.6(9) . .
C4 C5 C8 C9 87.0(9) . .
C6 C5 C8 C11 88.1(9) . .
C4 C5 C8 C11 -94.3(9) . .
C11 C12 C13 C14 0.5(9) . .
N2 C14 C13 C12 0.5(8) . .
C15 C14 C13 C12 179.9(7) . .
C20 C21 C22 C23 -2.1(9) . .
C24 C21 C22 C23 176.4(5) . .
O8 Ti1 O1 C1 45.6(13) . .
O3 Ti1 O1 C1 -50.8(13) 1_655 .
O5 Ti1 O1 C1 138(5) . .
O6 Ti1 O1 C1 135.4(13) 2_858 .
O7 Ti1 O1 C1 -140.1(12) . .
Ti2 O2 C1 O1 -15.4(11) . .
Ti2 O2 C1 C2 168.3(4) . .
Ti1 O1 C1 O2 -9.6(18) . .
Ti1 O1 C1 C2 167.1(9) . .
C3 C2 C1 O2 6.2(10) . .
C7 C2 C1 O2 -173.2(7) . .
C3 C2 C1 O1 -170.6(7) . .
C7 C2 C1 O1 10.0(9) . .
C19 C18 C23 C22 -0.9(9) . .
C15 C18 C23 C22 -177.4(6) . .
C21 C22 C23 C18 2.8(10) . .
Ti1 O6 C45 O6 -8.5(17) 2_858 4
Ti1 O6 C45 C44 172.2(5) 2_858 .
Ti2 O9 C46 N6 0.000(14) . .
Ti3 O9 C46 N6 180.000(3) . .
C49 N6 C46 O9 180.000(3) . .
C47 N6 C46 O9 26.5(12) 4 .
C47 N6 C46 O9 -26.5(12) . .
O6 C45 C44 C43 -178.4(9) 4 .
O6 C45 C44 C43 1.0(14) . .
O6 C45 C44 C43 -1.0(14) 4 4
O6 C45 C44 C43 178.4(9) . 4
C15 C16 C17 C17 -177.3(7) . 4_545
N3 C16 C17 C17 1.4(7) . 4_545
Ti1 O5 C25 O5 12.1(17) . 4
Ti1 O5 C25 C26 -169.1(5) . .
C27 C26 C25 O5 178.0(9) 4 4
C27 C26 C25 O5 0.8(13) . 4
C27 C26 C25 O5 -0.9(13) 4 .
C27 C26 C25 O5 -178.0(9) . .
C9 N1 C9 C8 -172.5(5) 4_545 .
C9 N1 C9 C10 3.7(11) 4_545 .
C11 C8 C9 N1 -6.6(13) . .
C5 C8 C9 N1 172.0(7) . .
C11 C8 C9 C10 177.9(8) . .
C5 C8 C9 C10 -3.5(12) . .
C31 N5 C34 C40 180.000(6) . 3_958
C31 N5 C34 C33 0.000(5) . .
C42 C41 C40 C34 -91.9(9) . 3_958
C42 C41 C40 C34 91.9(9) 4 3_958
C42 C41 C40 C38 88.1(9) . .
C42 C41 C40 C38 -88.1(9) 4 .
N1 C9 C10 C10 -2.3(7) . 4_545
C8 C9 C10 C10 173.9(6) . 4_545
C34 N5 C31 C30 180.000(5) . .
C34 N5 C31 C32 0.000(6) . .
C3 C2 C7 C6 -1.0(12) . .
C1 C2 C7 C6 178.4(7) . .
C7 C2 C3 C4 0.5(12) . .
C1 C2 C3 C4 -178.9(7) . .
N5 C31 C30 C35 0.000(7) . .
C32 C31 C30 C35 180.000(5) . .
N5 C31 C30 C29 180.000(7) . .
C32 C31 C30 C29 0.000(8) . .
C28 C29 C30 C35 87.3(9) . .
C28 C29 C30 C35 -87.2(9) 4 .
C28 C29 C30 C31 -92.7(9) . .
C28 C29 C30 C31 92.8(9) 4 .
C4 C5 C6 C7 -2.5(13) . .
C8 C5 C6 C7 175.1(7) . .
C2 C7 C6 C5 2.0(13) . .
C38 N4 C35 C30 180.000(5) . .
C38 N4 C35 C36 0.000(6) . .
C31 C30 C35 N4 0.000(8) . .
C29 C30 C35 N4 180.000(5) . .
C31 C30 C35 C36 180.000(8) . .
C29 C30 C35 C36 0.000(8) . .
C37 C36 C35 N4 0.000(7) . .
C37 C36 C35 C30 180.000(8) . .
C35 C36 C37 C38 0.000(5) . .
C46 N6 C49 C50 -95.1(11) . 4
C47 N6 C49 C50 57.7(18) 4 4
C47 N6 C49 C50 112.2(16) . 4
C46 N6 C49 C50 95.1(11) . .
C47 N6 C49 C50 -112.2(16) 4 .
C47 N6 C49 C50 -57.7(18) . .
N5 C34 C33 C32 0.000(7) . .
C40 C34 C33 C32 180.000(6) 3_958 .
C6 C5 C4 C3 2.0(13) . .
C8 C5 C4 C3 -175.6(7) . .
C2 C3 C4 C5 -1.0(14) . .
C35 N4 C38 C40 180.000(6) . .
C35 N4 C38 C37 0.000(6) . .
C34 C40 C38 N4 0.000(10) 3_958 .
C41 C40 C38 N4 180.000(5) . .
C34 C40 C38 C37 180.000(6) 3_958 .
C41 C40 C38 C37 0.000(8) . .
C36 C37 C38 N4 0.000(6) . .
C36 C37 C38 C40 180.000(6) . .
C34 C33 C32 C31 0.000(6) . .
N5 C31 C32 C33 0.000(7) . .
C30 C31 C32 C33 180.000(5) . .
C43 C44 C43 C42 -0.6(19) 4 .
C45 C44 C43 C42 176.7(8) . .
C28 C29 C28 C27 3(2) 4 .
C30 C29 C28 C27 -171.4(8) . .
C27 C26 C27 C28 -1.6(18) 4 .
C25 C26 C27 C28 175.4(8) . .
C29 C28 C27 C26 -0.6(15) . .
C42 C41 C42 C43 1.4(19) 4 .
C40 C41 C42 C43 -174.7(8) . .
C44 C43 C42 C41 -0.4(15) . .
C46 N6 C47 C47 99.8(7) . 4
C49 N6 C47 C47 -101.9(8) . 4
C46 N6 C47 C48 109(2) . .
C49 N6 C47 C48 -93(3) . .
C47 N6 C47 C48 9(3) 4 .
N6 C47 C48 C47 -9(3) . 4
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 -0.002 -0.023 -0.005 4537 2134 ' '
