#------------------------------------------------------------------------------
#$Date: 2018-08-26 03:52:25 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/84/4308432.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_4308432
loop_
_publ_author_name
'Lin, Chia-Her'
'Wang, Sue-Lein'
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H48 Ga5.48 N6 O46 P10 Ti2.52'
_chemical_formula_weight         1824.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.692(2)
_cell_length_b                   9.6552(8)
_cell_length_c                   9.8418(8)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      0.8
_cell_volume                     2424.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker-AXS Smart-CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14110
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1751
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+0.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                4454
_reflns_number_total             5495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494556si20040428_063006.cif
_cod_data_source_block           TGP-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4308432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.368420(18) 0.64175(5) 0.48400(5) 0.01146(13) Uani 1 1 d . . .
Ga2 Ga 0.164638(19) 0.37120(5) 0.34074(5) 0.01271(13) Uani 1 1 d . . .
Ga3 Ga 0.47459(2) 0.13210(6) 0.77575(6) 0.0096(2) Uani 0.473(8) 1 d P . .
Ti3 Ti 0.47459(2) 0.13210(6) 0.77575(6) 0.0096(2) Uani 0.527(11) 1 d P . .
Ga4 Ga 0.17081(3) 0.72047(6) 0.09864(6) 0.0109(2) Uani 0.264(8) 1 d P . .
Ti4 Ti 0.17081(3) 0.72047(6) 0.09864(6) 0.0109(2) Uani 0.736(11) 1 d P . .
P1 P 0.18791(4) 0.38605(10) 0.03674(11) 0.0113(2) Uani 1 1 d . . .
P2 P 0.43898(4) 0.39367(11) 0.58688(11) 0.0107(2) Uani 1 1 d . . .
P3 P 0.09332(4) 0.87807(11) -0.16640(11) 0.0127(2) Uani 1 1 d . . .
P4 P 0.24399(4) 0.60918(11) 0.39480(11) 0.0112(2) Uani 1 1 d . . .
P5 P 0.41713(4) 0.83578(11) 0.70838(10) 0.0102(2) Uani 1 1 d . . .
O1 O 0.17834(12) 0.5384(3) 0.0001(3) 0.0154(6) Uani 1 1 d . . .
O2 O 0.15897(13) 0.3410(3) 0.1573(3) 0.0169(6) Uani 1 1 d . . .
O3 O 0.16271(13) 0.3013(3) -0.0884(3) 0.0183(7) Uani 1 1 d . . .
O4 O 0.24613(13) 0.3550(3) 0.0672(3) 0.0218(7) Uani 1 1 d . . .
O5 O 0.42960(12) 0.2771(3) 0.6868(3) 0.0148(6) Uani 1 1 d . . .
O6 O 0.48502(12) 0.4818(3) 0.6403(3) 0.0173(7) Uani 1 1 d . . .
O7 O 0.38735(12) 0.4828(3) 0.5753(3) 0.0178(7) Uani 1 1 d . . .
O8 O 0.44500(13) 0.3316(3) 0.4477(3) 0.0177(7) Uani 1 1 d . . .
O9 O 0.12214(13) 0.7808(3) -0.0609(3) 0.0208(7) Uani 1 1 d . . .
O10 O 0.11098(13) 0.8572(3) -0.3086(3) 0.0182(7) Uani 1 1 d . . .
O11 O 0.10724(13) 1.0313(3) -0.1225(3) 0.0208(7) Uani 1 1 d . . .
O12 O 0.03463(13) 0.8591(3) -0.1722(4) 0.0243(8) Uani 1 1 d . . .
O13 O 0.22115(13) 0.6678(3) 0.2591(3) 0.0199(7) Uani 1 1 d . . .
O14 O 0.23068(12) 0.6939(3) 0.5159(3) 0.0184(7) Uani 1 1 d . . .
O15 O 0.22581(12) 0.4561(3) 0.4082(3) 0.0191(7) Uani 1 1 d . . .
O16 O 0.30394(12) 0.6021(3) 0.3989(3) 0.0207(7) Uani 1 1 d . . .
O17 O 0.36862(12) 0.7860(3) 0.6084(3) 0.0141(6) Uani 1 1 d . . .
O18 O 0.46551(12) 0.7631(3) 0.6682(3) 0.0150(6) Uani 1 1 d . . .
O19 O 0.41872(11) 0.9927(3) 0.7006(3) 0.0160(6) Uani 1 1 d . . .
O20 O 0.40772(12) 0.7888(3) 0.8558(3) 0.0158(6) Uani 1 1 d . . .
O21 O 0.50841(13) 0.1052(3) 0.5927(3) 0.0222(7) Uani 1 1 d . . .
O22 O 0.15760(14) 0.9088(3) 0.2027(3) 0.0227(7) Uani 1 1 d . . .
O23 O 0.0673(2) 1.0638(7) 0.1258(5) 0.089(2) Uani 1 1 d . . .
N1 N 0.31818(15) 0.0083(4) 0.4555(4) 0.0197(8) Uani 1 1 d . . .
N2 N 0.30415(16) 0.1683(4) 0.2087(4) 0.0207(8) Uani 1 1 d . . .
N3 N 0.02021(17) 0.6385(4) -0.0058(4) 0.0231(9) Uani 1 1 d . . .
C1 C 0.2926(2) -0.0536(5) 0.3258(5) 0.0262(11) Uani 1 1 d . . .
C2 C 0.26658(19) 0.0582(5) 0.2369(5) 0.0235(10) Uani 1 1 d . . .
C3 C 0.35672(19) 0.1188(5) 0.4291(5) 0.0230(10) Uani 1 1 d . . .
C4 C 0.32931(19) 0.2316(5) 0.3398(5) 0.0220(10) Uani 1 1 d . . .
C5 C -0.0339(2) 0.6140(5) 0.0210(6) 0.0314(12) Uani 1 1 d . . .
C6 C 0.0394(2) 0.5245(6) -0.0883(6) 0.0307(12) Uani 1 1 d . . .
H1 H 0.2908 0.0469 0.5019 0.080 Uiso 1 1 d . . .
H2 H 0.3381 -0.0608 0.4975 0.080 Uiso 1 1 d . . .
H3 H 0.3289 0.1355 0.1600 0.080 Uiso 1 1 d . . .
H4 H 0.2880 0.2432 0.1591 0.080 Uiso 1 1 d . . .
H5 H 0.0252 0.7242 -0.0550 0.080 Uiso 1 1 d . . .
H6 H 0.0374 0.6736 0.0651 0.080 Uiso 1 1 d . . .
H7 H 0.2736 -0.1194 0.3608 0.080 Uiso 1 1 d . . .
H8 H 0.3201 -0.1012 0.2947 0.080 Uiso 1 1 d . . .
H9 H 0.2427 0.1053 0.2676 0.080 Uiso 1 1 d . . .
H10 H 0.2480 0.0272 0.1411 0.080 Uiso 1 1 d . . .
H11 H 0.3864 0.0773 0.3907 0.080 Uiso 1 1 d . . .
H12 H 0.3715 0.1711 0.5148 0.080 Uiso 1 1 d . . .
H13 H 0.2987 0.2655 0.3731 0.080 Uiso 1 1 d . . .
H14 H 0.3558 0.3016 0.3283 0.080 Uiso 1 1 d . . .
H15 H -0.0618 0.6343 -0.0291 0.080 Uiso 1 1 d . . .
H16 H -0.0426 0.6893 0.0818 0.080 Uiso 1 1 d . . .
H17 H 0.0081 0.5115 -0.1594 0.080 Uiso 1 1 d . . .
H18 H 0.0723 0.5423 -0.1122 0.080 Uiso 1 1 d . . .
H19 H 0.1089 1.1041 0.1577 0.080 Uiso 1 1 d . . .
H20 H 0.0544 0.9541 0.1131 0.080 Uiso 1 1 d . . .
H21 H 0.1281 0.9714 0.1889 0.080 Uiso 1 1 d . . .
H22 H 0.5365 0.1554 0.5882 0.080 Uiso 1 1 d . . .
H23 H 0.1672 0.9117 0.2936 0.080 Uiso 1 1 d . . .
H24 H 0.4776 0.1809 0.5552 0.080 Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Ga1 O7 103.16(15) . . ?
O16 Ga1 O20 107.92(14) . 4_575 ?
O7 Ga1 O20 120.83(13) . 4_575 ?
O16 Ga1 O17 113.36(14) . . ?
O7 Ga1 O17 109.17(14) . . ?
O20 Ga1 O17 102.76(13) 4_575 . ?
O3 Ga2 O2 103.44(14) 4_566 . ?
O3 Ga2 O11 109.90(14) 4_566 4_576 ?
O2 Ga2 O11 107.92(14) . 4_576 ?
O3 Ga2 O15 109.53(14) 4_566 . ?
O2 Ga2 O15 113.48(14) . . ?
O11 Ga2 O15 112.20(14) 4_576 . ?
O6 Ga3 O5 176.28(13) 2_646 . ?
O6 Ga3 O8 90.46(12) 2_646 4_566 ?
O5 Ga3 O8 89.43(12) . 4_566 ?
O6 Ga3 O18 89.98(13) 2_646 2_646 ?
O5 Ga3 O18 93.74(12) . 2_646 ?
O8 Ga3 O18 90.72(13) 4_566 2_646 ?
O6 Ga3 O19 88.80(13) 2_646 1_545 ?
O5 Ga3 O19 87.51(12) . 1_545 ?
O8 Ga3 O19 95.92(13) 4_566 1_545 ?
O18 Ga3 O19 173.27(12) 2_646 1_545 ?
O6 Ga3 O21 91.06(13) 2_646 . ?
O5 Ga3 O21 89.26(12) . . ?
O8 Ga3 O21 176.53(13) 4_566 . ?
O18 Ga3 O21 86.17(12) 2_646 . ?
O19 Ga3 O21 87.24(12) 1_545 . ?
O9 Ga4 O13 177.54(13) . . ?
O9 Ga4 O14 90.00(13) . 4_575 ?
O13 Ga4 O14 88.24(13) . 4_575 ?
O9 Ga4 O10 91.40(13) . 4_576 ?
O13 Ga4 O10 90.25(13) . 4_576 ?
O14 Ga4 O10 176.47(13) 4_575 4_576 ?
O9 Ga4 O1 87.85(13) . . ?
O13 Ga4 O1 93.94(13) . . ?
O14 Ga4 O1 92.44(12) 4_575 . ?
O10 Ga4 O1 90.85(12) 4_576 . ?
O9 Ga4 O22 90.50(13) . . ?
O13 Ga4 O22 87.81(13) . . ?
O14 Ga4 O22 90.93(13) 4_575 . ?
O10 Ga4 O22 85.82(12) 4_576 . ?
O1 Ga4 O22 176.25(13) . . ?
O4 P1 O1 111.32(18) . . ?
O4 P1 O2 110.26(19) . . ?
O1 P1 O2 112.11(17) . . ?
O4 P1 O3 111.16(18) . . ?
O1 P1 O3 106.20(17) . . ?
O2 P1 O3 105.58(17) . . ?
O6 P2 O8 112.31(18) . . ?
O6 P2 O5 111.62(17) . . ?
O8 P2 O5 109.23(17) . . ?
O6 P2 O7 109.77(18) . . ?
O8 P2 O7 108.93(18) . . ?
O5 P2 O7 104.67(16) . . ?
O12 P3 O9 110.67(18) . . ?
O12 P3 O10 110.4(2) . . ?
O9 P3 O10 111.59(18) . . ?
O12 P3 O11 108.57(19) . . ?
O9 P3 O11 108.42(18) . . ?
O10 P3 O11 107.00(17) . . ?
O13 P4 O14 113.20(18) . . ?
O13 P4 O16 108.99(19) . . ?
O14 P4 O16 108.70(18) . . ?
O13 P4 O15 110.01(18) . . ?
O14 P4 O15 110.29(18) . . ?
O16 P4 O15 105.32(18) . . ?
O19 P5 O18 114.83(17) . . ?
O19 P5 O20 110.11(17) . . ?
O18 P5 O20 109.11(16) . . ?
O19 P5 O17 107.34(17) . . ?
O18 P5 O17 108.01(17) . . ?
O20 P5 O17 107.14(17) . . ?
P1 O1 Ga4 138.03(18) . . ?
P1 O2 Ga2 137.1(2) . . ?
P1 O3 Ga2 139.6(2) . 4_565 ?
P2 O5 Ga3 133.16(18) . . ?
P2 O6 Ti3 161.1(2) . 2_656 ?
P2 O6 Ga3 161.1(2) . 2_656 ?
Ti3 O6 Ga3 0.00(5) 2_656 2_656 ?
P2 O7 Ga1 132.25(18) . . ?
P2 O8 Ti3 142.77(19) . 4_565 ?
P2 O8 Ga3 142.77(19) . 4_565 ?
Ti3 O8 Ga3 0.00(3) 4_565 4_565 ?
P3 O9 Ga4 158.9(2) . . ?
P3 O10 Ti4 141.5(2) . 4_575 ?
P3 O10 Ga4 141.5(2) . 4_575 ?
Ti4 O10 Ga4 0.00(3) 4_575 4_575 ?
P3 O11 Ga2 126.60(19) . 4_575 ?
P4 O13 Ga4 162.1(2) . . ?
P4 O14 Ti4 142.8(2) . 4_576 ?
P4 O14 Ga4 142.8(2) . 4_576 ?
Ti4 O14 Ga4 0.00(2) 4_576 4_576 ?
P4 O15 Ga2 130.4(2) . . ?
P4 O16 Ga1 149.7(2) . . ?
P5 O17 Ga1 125.76(18) . . ?
P5 O18 Ti3 147.04(18) . 2_656 ?
P5 O18 Ga3 147.04(18) . 2_656 ?
Ti3 O18 Ga3 0.00(4) 2_656 2_656 ?
P5 O19 Ti3 131.43(18) . 1_565 ?
P5 O19 Ga3 131.43(18) . 1_565 ?
Ti3 O19 Ga3 0.00(5) 1_565 1_565 ?
P5 O20 Ga1 133.59(19) . 4_576 ?
Ga3 O21 H22 113.6 . . ?
Ga3 O21 H24 81.6 . . ?
H22 O21 H24 100.3 . . ?
Ga4 O22 H21 129.2 . . ?
Ga4 O22 H23 117.6 . . ?
H21 O22 H23 103.9 . . ?
H19 O23 H20 127.7 . . ?
C1 N1 C3 111.8(4) . . ?
C1 N1 H1 106.9 . . ?
C3 N1 H1 110.0 . . ?
C1 N1 H2 105.3 . . ?
C3 N1 H2 104.6 . . ?
H1 N1 H2 118.3 . . ?
C2 N2 C4 110.8(3) . . ?
C2 N2 H3 111.3 . . ?
C4 N2 H3 110.0 . . ?
C2 N2 H4 113.0 . . ?
C4 N2 H4 104.6 . . ?
H3 N2 H4 106.9 . . ?
C5 N3 C6 111.2(4) . . ?
C5 N3 H5 114.2 . . ?
C6 N3 H5 106.6 . . ?
C5 N3 H6 109.2 . . ?
C6 N3 H6 124.7 . . ?
H5 N3 H6 89.1 . . ?
N1 C1 C2 109.4(4) . . ?
N1 C1 H7 99.2 . . ?
C2 C1 H7 120.7 . . ?
N1 C1 H8 101.9 . . ?
C2 C1 H8 118.1 . . ?
H7 C1 H8 104.3 . . ?
N2 C2 C1 111.7(4) . . ?
N2 C2 H9 101.3 . . ?
C1 C2 H9 118.1 . . ?
N2 C2 H10 105.9 . . ?
C1 C2 H10 116.4 . . ?
H9 C2 H10 101.6 . . ?
N1 C3 C4 109.9(4) . . ?
N1 C3 H11 109.7 . . ?
C4 C3 H11 113.6 . . ?
N1 C3 H12 113.5 . . ?
C4 C3 H12 103.1 . . ?
H11 C3 H12 107.0 . . ?
N2 C4 C3 109.2(4) . . ?
N2 C4 H13 98.4 . . ?
C3 C4 H13 113.3 . . ?
N2 C4 H14 114.7 . . ?
C3 C4 H14 106.4 . . ?
H13 C4 H14 114.9 . . ?
N3 C5 C6 111.3(4) . 3_565 ?
N3 C5 H15 128.0 . . ?
C6 C5 H15 110.2 3_565 . ?
N3 C5 H16 106.2 . . ?
C6 C5 H16 110.4 3_565 . ?
H15 C5 H16 86.8 . . ?
N3 C6 C5 111.3(4) . 3_565 ?
N3 C6 H17 100.6 . . ?
C5 C6 H17 94.9 3_565 . ?
N3 C6 H18 112.0 . . ?
C5 C6 H18 114.5 3_565 . ?
H17 C6 H18 121.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O16 1.808(3) . ?
Ga1 O7 1.816(3) . ?
Ga1 O20 1.833(3) 4_575 ?
Ga1 O17 1.854(3) . ?
Ga2 O3 1.809(3) 4_566 ?
Ga2 O2 1.818(3) . ?
Ga2 O11 1.821(3) 4_576 ?
Ga2 O15 1.827(3) . ?
Ga3 O6 1.914(3) 2_646 ?
Ga3 O5 1.956(3) . ?
Ga3 O8 1.967(3) 4_566 ?
Ga3 O18 2.018(3) 2_646 ?
Ga3 O19 2.042(3) 1_545 ?
Ga3 O21 2.106(3) . ?
Ga4 O9 1.977(3) . ?
Ga4 O13 1.987(3) . ?
Ga4 O14 2.001(3) 4_575 ?
Ga4 O10 2.022(3) 4_576 ?
Ga4 O1 2.028(3) . ?
Ga4 O22 2.134(3) . ?
P1 O4 1.521(3) . ?
P1 O1 1.528(3) . ?
P1 O2 1.535(3) . ?
P1 O3 1.555(3) . ?
P2 O6 1.501(3) . ?
P2 O8 1.519(3) . ?
P2 O5 1.532(3) . ?
P2 O7 1.574(3) . ?
P3 O12 1.513(3) . ?
P3 O9 1.526(3) . ?
P3 O10 1.534(3) . ?
P3 O11 1.570(3) . ?
P4 O13 1.505(3) . ?
P4 O14 1.518(3) . ?
P4 O16 1.537(3) . ?
P4 O15 1.560(3) . ?
P5 O19 1.517(3) . ?
P5 O18 1.520(3) . ?
P5 O20 1.566(3) . ?
P5 O17 1.570(3) . ?
O3 Ga2 1.809(3) 4_565 ?
O6 Ti3 1.914(3) 2_656 ?
O6 Ga3 1.914(3) 2_656 ?
O8 Ti3 1.967(3) 4_565 ?
O8 Ga3 1.967(3) 4_565 ?
O10 Ti4 2.022(3) 4_575 ?
O10 Ga4 2.022(3) 4_575 ?
O11 Ga2 1.821(3) 4_575 ?
O14 Ti4 2.001(3) 4_576 ?
O14 Ga4 2.001(3) 4_576 ?
O18 Ti3 2.018(3) 2_656 ?
O18 Ga3 2.018(3) 2_656 ?
O19 Ti3 2.042(3) 1_565 ?
O19 Ga3 2.042(3) 1_565 ?
O20 Ga1 1.833(3) 4_576 ?
O21 H22 0.8748 . ?
O21 H24 1.1086 . ?
O22 H21 0.9662 . ?
O22 H23 0.9000 . ?
O23 H19 1.1453 . ?
O23 H20 1.1123 . ?
N1 C1 1.490(6) . ?
N1 C3 1.499(6) . ?
N1 H1 0.9582 . ?
N1 H2 0.9100 . ?
N2 C2 1.484(6) . ?
N2 C4 1.503(6) . ?
N2 H3 0.8979 . ?
N2 H4 0.9409 . ?
N3 C5 1.464(6) . ?
N3 C6 1.485(7) . ?
N3 H5 0.9743 . ?
N3 H6 0.8512 . ?
C1 C2 1.497(7) . ?
C1 H7 0.8945 . ?
C1 H8 0.9241 . ?
C2 H9 0.8474 . ?
C2 H10 1.0491 . ?
C3 C4 1.519(7) . ?
C3 H11 0.9760 . ?
C3 H12 1.0176 . ?
C4 H13 0.9453 . ?
C4 H14 0.9753 . ?
C5 C6 1.506(7) 3_565 ?
C5 H15 0.8449 . ?
C5 H16 0.9841 . ?
C6 C5 1.506(7) 3_565 ?
C6 H17 1.0096 . ?
C6 H18 0.9204 . ?
