#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:13:56 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134871.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_4134871
loop_
_publ_author_name
'Shi, Chao'
'Ma, Jia-Jun'
'Jiang, Jia-Ying'
'Hua, Miao-Miao'
'Xu, Qi'
'Yu, Hui'
'Zhang, Yi'
'Ye, Heng-Yun'
_publ_section_title
;
 Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite
 Relaxor Ferroelectrics.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9634
_journal_page_last               9641
_journal_paper_doi               10.1021/jacs.0c00480
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C64 H128 La4 N33.33 O80'
_chemical_formula_weight         3200.30
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5225(5)
_cell_length_b                   20.5225(5)
_cell_length_c                   25.0520(7)
_cell_measurement_reflns_used    13142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9350
_cell_measurement_theta_min      1.9840
_cell_volume                     9137.6(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20621
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47151
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.286
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.583
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.587
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+23.4637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                7560
_reflns_number_total             8206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00480_si_002.cif
_cod_data_source_block           (RM3HQ)2NH4La(NO3)6-T293K
_cod_depositor_comments
'Adding full bibliography for 4134868--4134872.cif.'
_cod_original_cell_volume        9137.6(5)
_cod_database_code               4134871
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CE2 La 0.81579(5) 0.68096(4) -0.74262(4) 0.0498(2) Uani 1 1 d . . . . .
CE1 La 1.000000 1.000000 -1.38221(6) 0.0679(5) Uani 1 3 d S T P . .
RB1 N 1.000000 1.000000 -0.9277(13) 0.087(9) Uani 1 3 d S T P . .
RB2 N 0.8009(7) 1.1485(8) -1.2313(8) 0.085(5) Uani 1 1 d . . . . .
O1 O 0.8208(10) 0.7692(9) -0.6639(7) 0.081(4) Uani 1 1 d . . . . .
O2 O 0.8891(8) 0.7585(10) -0.8267(6) 0.073(4) Uani 1 1 d . . . . .
O3 O 0.6767(8) 0.5729(8) -0.7660(6) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.7155(12) 0.7172(11) -0.7084(8) 0.098(6) Uani 1 1 d . . . . .
O5 O 0.9108(13) 0.6924(12) -0.6648(7) 0.094(6) Uani 1 1 d . . . . .
O6 O 0.7852(11) 0.5479(11) -0.7048(7) 0.088(5) Uani 1 1 d . . . . .
O7 O 0.9191(9) 0.6462(10) -0.7771(6) 0.066(4) Uani 1 1 d . . . . .
O8 O 0.8476(9) 0.8158(8) -0.7794(6) 0.066(4) Uani 1 1 d . . . . .
O9 O 0.7220(8) 0.6643(9) -0.8212(6) 0.066(3) Uani 1 1 d . . . . .
O10 O 0.8146(10) 0.5920(9) -0.8195(6) 0.077(4) Uani 1 1 d . . . . .
O11 O 0.9548(10) 0.7880(11) -0.7185(6) 0.080(4) Uani 1 1 d . . . . .
N5 N 0.8760(12) 0.5993(11) -0.8138(7) 0.070(4) Uani 1 1 d . . . . .
O13 O 0.7423(13) 0.6039(10) -0.6562(6) 0.094(6) Uani 1 1 d . . . . .
N4 N 0.7495(14) 0.5475(11) -0.6630(7) 0.081(6) Uani 1 1 d . . . . .
O16 O 0.9871(12) 1.0776(12) -1.3021(7) 0.106(6) Uani 1 1 d . . . . .
O17 O 1.0212(8) 0.9270(8) -1.4636(6) 0.069(3) Uani 1 1 d . . . . .
N3 N 0.9646(12) 0.7578(15) -0.6791(8) 0.083(7) Uani 1 1 d . . . . .
O19 O 0.9119(12) 0.8728(11) -0.8485(7) 0.109(7) Uani 1 1 d . . . . .
N7 N 0.8835(10) 0.8158(11) -0.8193(6) 0.063(4) Uani 1 1 d . . . . .
N1 N 1.0861(13) 0.9443(12) -1.4541(8) 0.087(6) Uani 1 1 d . . . . .
N2 N 0.6695(8) 0.6011(9) -0.8070(7) 0.058(4) Uani 1 1 d . . . . .
O24 O 0.7279(14) 0.7865(13) -0.6411(9) 0.129(8) Uani 1 1 d . . . . .
N6 N 0.7531(14) 0.7594(10) -0.6727(8) 0.077(6) Uani 1 1 d . . . . .
O26 O 0.6113(9) 0.5695(11) -0.8346(8) 0.093(5) Uani 1 1 d . . . . .
O27 O 0.8877(13) 1.0887(15) -1.2892(9) 0.132(8) Uani 1 1 d . . . . .
O28 O 0.7242(16) 0.4944(10) -0.6331(9) 0.134(9) Uani 1 1 d . . . . .
N10 N 0.9167(12) 1.0590(12) -1.3139(8) 0.084(6) Uani 1 1 d . . . . .
O30 O 1.0226(13) 0.7856(17) -0.6568(9) 0.132(9) Uani 1 1 d . . . . .
O31 O 0.8982(13) 0.5631(12) -0.8396(8) 0.107(6) Uani 1 1 d . . . . .
O32 O 1.1202(14) 0.9208(13) -1.4821(9) 0.123(7) Uani 1 1 d . . . . .
N9 N 0.666667 1.333333 -1.3506(11) 0.072(6) Uani 1 3 d S T P . .
N8 N 0.8473(8) 1.2036(7) -0.9754(5) 0.064(3) Uani 1 1 d . . . . .
O91 O 0.685(2) 1.0383(18) -0.9472(15) 0.092(14) Uani 0.3333 1 d . . P . .
O91B O 0.760(4) 1.114(4) -1.0877(19) 0.18(4) Uani 0.3333 1 d . . P . .
O91A O 0.890(3) 1.057(5) -0.987(3) 0.16(3) Uani 0.3333 1 d . . P . .
C35 C 0.7825(11) 1.0691(9) -1.0100(9) 0.086(6) Uani 1 1 d . . . . .
H35A H 0.757645 1.017611 -1.023890 0.104 Uiso 1 1 calc R U . . .
C36 C 0.7716(14) 1.1715(13) -0.9636(11) 0.108(8) Uani 1 1 d . . . . .
H36A H 0.751311 1.199939 -0.980811 0.129 Uiso 1 1 calc R U . . .
H36B H 0.764965 1.173012 -0.925354 0.129 Uiso 1 1 calc R U . . .
C39 C 0.8809(16) 1.1642(14) -0.9467(11) 0.112(10) Uani 1 1 d . . . . .
H39A H 0.870835 1.162412 -0.908728 0.135 Uiso 1 1 calc R U . . .
H39B H 0.934975 1.190348 -0.951973 0.135 Uiso 1 1 calc R U . . .
C40 C 0.8603(15) 1.2070(11) -1.0331(7) 0.102(8) Uani 1 1 d . . . . .
H40A H 0.913838 1.230716 -1.040269 0.123 Uiso 1 1 calc R U . . .
H40B H 0.841347 1.236770 -1.049978 0.123 Uiso 1 1 calc R U . . .
C46 C 0.7277(16) 1.0871(15) -0.9837(12) 0.108(8) Uani 1 1 d . . . . .
C47 C 0.8444(17) 1.0832(15) -0.9699(13) 0.113(9) Uani 1 1 d . . . . .
C48 C 0.8206(13) 1.1285(14) -1.0553(9) 0.095(6) Uani 1 1 d . . . . .
C49 C 0.8929(18) 1.2853(11) -0.9571(13) 0.129(11) Uani 1 1 d . . . . .
H49A H 0.887368 1.287928 -0.919262 0.194 Uiso 1 1 calc R U . . .
H49B H 0.945059 1.304638 -0.965542 0.194 Uiso 1 1 calc R U . . .
H49C H 0.875085 1.314683 -0.975062 0.194 Uiso 1 1 calc R U . . .
C37 C 0.7234(11) 1.3147(16) -1.3346(9) 0.094(7) Uani 1 1 d . . . . .
H37A H 0.773211 1.353952 -1.345109 0.113 Uiso 1 1 calc R U . . .
H37B H 0.713522 1.267445 -1.350230 0.113 Uiso 1 1 calc R U . . .
C38 C 0.666667 1.333333 -1.2493(10) 0.072(8) Uani 1 3 d S T P . .
H38A H 0.666665 1.333334 -1.210145 0.087 Uiso 1 3 calc R U P . .
C41 C 0.666667 1.333333 -1.4131(11) 0.086(10) Uani 1 3 d S T P . .
H41A H 0.634060 1.351020 -1.425876 0.129 Uiso 1 1 d R U . . .
C59 C 0.7160(15) 1.3085(14) -1.2725(9) 0.096(6) Uani 1 1 d . . . . .
O20 O 1.1139(10) 0.9810(12) -1.4122(7) 0.091(5) Uani 1 1 d . . . . .
O92A O 0.6670(15) 1.050(2) -1.1738(15) 0.068(9) Uani 0.3333 1 d . . P . .
O92 O 0.6679(16) 1.1242(18) -1.1857(16) 0.071(9) Uani 0.3333 1 d . . P . .
O92B O 0.591(2) 1.087(2) -1.2009(17) 0.077(9) Uani 0.3333 1 d . U P . .
C84 C 0.517(3) 1.023(4) -1.093(3) 0.30(4) Uani 1 1 d . . . . .
C85 C 0.574(4) 1.000(3) -1.201(2) 0.22(2) Uani 1 1 d . U . . .
C86 C 0.612(2) 1.054(2) -1.1428(15) 0.131(10) Uani 1 1 d . U . . .
C87 C 0.4855(14) 1.0259(15) -1.1741(12) 0.094(7) Uani 1 1 d . U . . .
C88 C 0.552(2) 1.097(2) -1.1623(15) 0.148(12) Uani 1 1 d . U . . .
C89 C 0.485(2) 0.949(2) -1.1824(15) 0.136(11) Uani 1 1 d . U . . .
C90 C 0.555(2) 0.9897(19) -1.1107(12) 0.130(10) Uani 1 1 d . U . . .
C91 C 0.4534(19) 1.056(2) -1.2019(16) 0.142(11) Uani 1 1 d . U . . .
O41 O 0.8896(12) 1.0194(13) -1.3532(8) 0.104(6) Uani 1 1 d . . . . .
C82 C 0.9714(18) 1.0281(17) -1.1497(12) 0.109(8) Uani 1 1 d . U . . .
C97 C 0.952(2) 1.016(3) -1.0955(16) 0.170(15) Uani 1 1 d . U . . .
O96 O 0.705(3) 1.241(2) -1.2464(14) 0.088(12) Uani 0.3333 1 d . . P . .
C9 C 0.479(3) 0.886(3) -1.168(2) 0.181(17) Uani 1 1 d . U . . .
C99 C 0.960(3) 1.073(4) -1.1685(17) 0.26(4) Uani 1 1 d . . . . .
O88 O 0.951(2) 0.984(3) -1.0335(12) 0.089(13) Uani 0.3333 1 d . . P . .
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'
La La -0.2871 2.4523 '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
O2 CE2 O3 112.4(5) . . ?
O2 CE2 O10 68.7(5) . . ?
O3 CE2 O10 68.2(5) . . ?
O2 CE2 O9 68.9(5) . . ?
O3 CE2 O9 47.4(5) . . ?
O10 CE2 O9 67.4(5) . . ?
O2 CE2 O13 179.2(7) . . ?
O3 CE2 O13 68.3(6) . . ?
O10 CE2 O13 112.0(5) . . ?
O9 CE2 O13 111.6(6) . . ?
O2 CE2 O1 111.8(5) . . ?
O3 CE2 O1 113.1(5) . . ?
O10 CE2 O1 177.9(6) . . ?
O9 CE2 O1 114.7(5) . . ?
O13 CE2 O1 67.5(5) . . ?
O2 CE2 O8 47.4(5) . . ?
O3 CE2 O8 113.1(4) . . ?
O10 CE2 O8 112.2(5) . . ?
O9 CE2 O8 70.3(5) . . ?
O13 CE2 O8 132.0(5) . . ?
O1 CE2 O8 69.0(5) . . ?
O2 CE2 O4 112.4(6) . . ?
O3 CE2 O4 69.3(7) . . ?
O10 CE2 O4 133.4(6) . . ?
O9 CE2 O4 70.2(6) . . ?
O13 CE2 O4 67.4(6) . . ?
O1 CE2 O4 48.5(6) . . ?
O8 CE2 O4 69.1(6) . . ?
O2 CE2 O6 133.0(5) . . ?
O3 CE2 O6 67.5(6) . . ?
O10 CE2 O6 68.5(5) . . ?
O9 CE2 O6 110.5(5) . . ?
O13 CE2 O6 47.6(5) . . ?
O1 CE2 O6 110.3(5) . . ?
O8 CE2 O6 179.2(6) . . ?
O4 CE2 O6 110.9(5) . . ?
O2 CE2 O11 68.1(5) . . ?
O3 CE2 O11 179.4(6) . . ?
O10 CE2 O11 111.8(6) . . ?
O9 CE2 O11 133.3(5) . . ?
O13 CE2 O11 111.2(6) . . ?
O1 CE2 O11 66.8(5) . . ?
O8 CE2 O11 67.5(6) . . ?
O4 CE2 O11 110.9(5) . . ?
O6 CE2 O11 111.9(5) . . ?
O2 CE2 O7 67.3(5) . . ?
O3 CE2 O7 111.5(4) . . ?
O10 CE2 O7 47.2(5) . . ?
O9 CE2 O7 110.2(4) . . ?
O13 CE2 O7 113.0(5) . . ?
O1 CE2 O7 130.8(5) . . ?
O8 CE2 O7 110.3(4) . . ?
O4 CE2 O7 179.2(7) . . ?
O6 CE2 O7 69.7(6) . . ?
O11 CE2 O7 68.3(6) . . ?
O2 CE2 O5 111.1(6) . . ?
O3 CE2 O5 131.5(6) . . ?
O10 CE2 O5 110.2(5) . . ?
O9 CE2 O5 177.5(6) . . ?
O13 CE2 O5 68.4(7) . . ?
O1 CE2 O5 67.7(6) . . ?
O8 CE2 O5 111.7(6) . . ?
O4 CE2 O5 111.8(7) . . ?
O6 CE2 O5 67.6(6) . . ?
O11 CE2 O5 47.9(6) . . ?
O7 CE2 O5 67.8(6) . . ?
O41 CE1 O41 112.5(4) . 3_675 ?
O41 CE1 O41 112.5(4) . 2_765 ?
O41 CE1 O41 112.5(4) 3_675 2_765 ?
O41 CE1 O16 113.2(6) . 3_675 ?
O41 CE1 O16 48.7(7) 3_675 3_675 ?
O41 CE1 O16 68.4(7) 2_765 3_675 ?
O41 CE1 O16 68.4(7) . 2_765 ?
O41 CE1 O16 113.2(6) 3_675 2_765 ?
O41 CE1 O16 48.7(7) 2_765 2_765 ?
O16 CE1 O16 69.1(8) 3_675 2_765 ?
O41 CE1 O16 48.7(7) . . ?
O41 CE1 O16 68.4(7) 3_675 . ?
O41 CE1 O16 113.2(6) 2_765 . ?
O16 CE1 O16 69.1(8) 3_675 . ?
O16 CE1 O16 69.1(8) 2_765 . ?
O41 CE1 O20 179.6(8) . . ?
O41 CE1 O20 67.3(8) 3_675 . ?
O41 CE1 O20 67.9(8) 2_765 . ?
O16 CE1 O20 66.8(6) 3_675 . ?
O16 CE1 O20 111.9(6) 2_765 . ?
O16 CE1 O20 131.2(6) . . ?
O41 CE1 O20 67.9(8) . 3_675 ?
O41 CE1 O20 179.6(9) 3_675 3_675 ?
O41 CE1 O20 67.3(8) 2_765 3_675 ?
O16 CE1 O20 131.2(6) 3_675 3_675 ?
O16 CE1 O20 66.8(6) 2_765 3_675 ?
O16 CE1 O20 111.9(6) . 3_675 ?
O20 CE1 O20 112.4(3) . 3_675 ?
O41 CE1 O20 67.3(8) . 2_765 ?
O41 CE1 O20 67.9(8) 3_675 2_765 ?
O41 CE1 O20 179.6(9) 2_765 2_765 ?
O16 CE1 O20 111.9(7) 3_675 2_765 ?
O16 CE1 O20 131.2(6) 2_765 2_765 ?
O16 CE1 O20 66.8(6) . 2_765 ?
O20 CE1 O20 112.4(3) . 2_765 ?
O20 CE1 O20 112.4(3) 3_675 2_765 ?
O41 CE1 O17 67.9(5) . 3_675 ?
O41 CE1 O17 134.0(5) 3_675 3_675 ?
O41 CE1 O17 108.5(6) 2_765 3_675 ?
O16 CE1 O17 176.8(6) 3_675 3_675 ?
O16 CE1 O17 109.1(5) 2_765 3_675 ?
O16 CE1 O17 113.0(6) . 3_675 ?
O20 CE1 O17 112.0(5) . 3_675 ?
O20 CE1 O17 46.1(5) 3_675 3_675 ?
O20 CE1 O17 71.2(5) 2_765 3_675 ?
O41 CE1 O17 108.5(6) . 2_765 ?
O41 CE1 O17 67.9(5) 3_675 2_765 ?
O41 CE1 O17 134.0(5) 2_765 2_765 ?
O16 CE1 O17 113.0(6) 3_675 2_765 ?
O16 CE1 O17 176.8(6) 2_765 2_765 ?
O16 CE1 O17 109.1(5) . 2_765 ?
O20 CE1 O17 71.2(5) . 2_765 ?
O20 CE1 O17 112.0(5) 3_675 2_765 ?
O20 CE1 O17 46.1(5) 2_765 2_765 ?
O17 CE1 O17 68.9(5) 3_675 2_765 ?
O41 CE1 O17 134.0(5) . . ?
O41 CE1 O17 108.5(6) 3_675 . ?
O41 CE1 O17 67.9(5) 2_765 . ?
O16 CE1 O17 109.1(5) 3_675 . ?
O16 CE1 O17 113.0(6) 2_765 . ?
O16 CE1 O17 176.8(6) . . ?
O20 CE1 O17 46.1(5) . . ?
O20 CE1 O17 71.2(5) 3_675 . ?
O20 CE1 O17 112.0(5) 2_765 . ?
O17 CE1 O17 68.9(5) 3_675 . ?
O17 CE1 O17 68.9(5) 2_765 . ?
N6 O1 CE2 95.4(12) . . ?
N7 O2 CE2 99.1(12) . . ?
N2 O3 CE2 97.1(11) . . ?
N6 O4 CE2 97.6(16) . . ?
N3 O5 CE2 95.5(12) . . ?
N4 O6 CE2 98.0(13) . . ?
N5 O7 CE2 95.1(11) . . ?
N7 O8 CE2 96.6(12) . . ?
N2 O9 CE2 96.7(12) . . ?
N5 O10 CE2 100.4(13) . . ?
N3 O11 CE2 98.3(15) . . ?
O10 N5 O31 123(2) . . ?
O10 N5 O7 117.2(18) . . ?
O31 N5 O7 120(2) . . ?
N4 O13 CE2 98.4(13) . . ?
O28 N4 O13 124(2) . . ?
O28 N4 O6 120(2) . . ?
O13 N4 O6 116.1(19) . . ?
N10 O16 CE1 94.6(13) . . ?
N1 O17 CE1 98.5(13) . . ?
O30 N3 O11 121(3) . . ?
O30 N3 O5 120(3) . . ?
O11 N3 O5 118.3(17) . . ?
O19 N7 O8 118(2) . . ?
O19 N7 O2 125(2) . . ?
O8 N7 O2 116.8(18) . . ?
O19 N7 CE2 177.1(16) . . ?
O8 N7 CE2 59.7(10) . . ?
O2 N7 CE2 57.2(10) . . ?
O17 N1 O32 121(3) . . ?
O17 N1 O20 116.3(17) . . ?
O32 N1 O20 122(2) . . ?
O26 N2 O3 122.1(17) . . ?
O26 N2 O9 119.1(19) . . ?
O3 N2 O9 118.8(17) . . ?
O26 N2 CE2 178.1(14) . . ?
O3 N2 CE2 59.5(10) . . ?
O9 N2 CE2 59.3(10) . . ?
O4 N6 O24 123(3) . . ?
O4 N6 O1 118.5(19) . . ?
O24 N6 O1 118(2) . . ?
O41 N10 O27 125(3) . . ?
O41 N10 O16 116(2) . . ?
O27 N10 O16 118(2) . . ?
O41 N10 CE1 56.2(13) . . ?
O27 N10 CE1 174.0(19) . . ?
O16 N10 CE1 59.8(11) . . ?
C37 N9 C37 112.7(13) . 3_575 ?
C37 N9 C37 112.7(12) . 2_775 ?
C37 N9 C37 112.7(12) 3_575 2_775 ?
C37 N9 C41 106.0(14) . . ?
C37 N9 C41 106.0(14) 3_575 . ?
C37 N9 C41 106.0(14) 2_775 . ?
C40 N8 C39 112(2) . . ?
C40 N8 C49 104.2(18) . . ?
C39 N8 C49 104.9(18) . . ?
C40 N8 C36 111.6(18) . . ?
C39 N8 C36 111(2) . . ?
C49 N8 C36 113(2) . . ?
C46 C35 C47 109(2) . . ?
C46 C35 C48 106(2) . . ?
C47 C35 C48 106.6(19) . . ?
N8 C36 C46 110(2) . . ?
N8 C39 C47 107.1(18) . . ?
N8 C40 C48 109.0(15) . . ?
O91 C46 C35 114(3) . . ?
O91 C46 C36 114(3) . . ?
C35 C46 C36 109(2) . . ?
C35 C47 O91A 113(4) . . ?
C35 C47 C39 111(2) . . ?
O91A C47 C39 119(4) . . ?
O91B C48 C40 113(4) . . ?
O91B C48 C35 102(3) . . ?
C40 C48 C35 111.1(16) . . ?
N9 C37 C59 104(2) . . ?
C59 C38 C59 105.2(15) . 3_575 ?
C59 C38 C59 105.2(15) . 2_775 ?
C59 C38 C59 105.2(15) 3_575 2_775 ?
O96 C59 C38 110(2) . . ?
O96 C59 C37 119(2) . . ?
C38 C59 C37 115(2) . . ?
N1 O20 CE1 98.9(12) . . ?
C86 O92A O92 70(2) . . ?
C86 O92A O92B 54(2) . . ?
O92 O92A O92B 40.7(17) . . ?
O92B O92 O92A 94(3) . . ?
O92B O92 C88 35(2) . . ?
O92A O92 C88 103(2) . . ?
O92B O92 C86 68(2) . . ?
O92A O92 C86 51.0(19) . . ?
C88 O92 C86 56.0(17) . . ?
O92 O92B C85 100(4) . . ?
O92 O92B O92A 46(2) . . ?
C85 O92B O92A 54(3) . . ?
C89 C85 O92B 105(4) . . ?
C89 C85 C88 79(3) . . ?
O92B C85 C88 30.9(19) . . ?
C89 C85 C86 100(3) . . ?
O92B C85 C86 62(3) . . ?
C88 C85 C86 51(2) . . ?
C89 C85 C87 45(2) . . ?
O92B C85 C87 60(3) . . ?
C88 C85 C87 35.6(14) . . ?
C86 C85 C87 76(2) . . ?
O92A C86 C90 123(3) . . ?
O92A C86 C88 128(3) . . ?
C90 C86 C88 98(3) . . ?
O92A C86 O92 59(2) . . ?
C90 C86 O92 172(3) . . ?
C88 C86 O92 76(2) . . ?
O92A C86 C85 68(3) . . ?
C90 C86 C85 89(3) . . ?
C88 C86 C85 84(3) . . ?
O92 C86 C85 85(3) . . ?
C91 C87 C88 95(3) . . ?
C91 C87 C89 130(3) . . ?
C88 C87 C89 124(3) . . ?
C91 C87 C85 128(3) . . ?
C88 C87 C85 80(3) . . ?
C89 C87 C85 48(2) . . ?
C87 C88 C86 95(3) . . ?
C87 C88 O92 123(3) . . ?
C86 C88 O92 47.7(18) . . ?
C87 C88 C85 64(3) . . ?
C86 C88 C85 46(2) . . ?
O92 C88 C85 60(2) . . ?
C9 C89 C85 104(4) . . ?
C9 C89 C87 155(4) . . ?
C85 C89 C87 87(3) . . ?
C9 C89 C90 82(3) . . ?
C85 C89 C90 72(3) . . ?
C87 C89 C90 81(2) . . ?
C84 C90 C86 97(5) . . ?
C84 C90 C89 91(3) . . ?
C86 C90 C89 88(2) . . ?
N10 O41 CE1 100.7(16) . . ?
C99 C82 C97 113(4) . . ?
C99 C82 C82 154(4) . 2_765 ?
C97 C82 C82 88(2) . 2_765 ?
C99 C82 C82 127(4) . 3_675 ?
C97 C82 C82 101(2) . 3_675 ?
C82 C82 C82 59.999(8) 2_765 3_675 ?
C82 C97 O88 156(3) . . ?
C82 C97 C97 88.2(18) . 2_765 ?
O88 C97 C97 69(2) . 2_765 ?
C82 C97 C97 77(2) . 3_675 ?
O88 C97 C97 85.5(16) . 3_675 ?
C97 C97 C97 60.001(14) 2_765 3_675 ?
C82 C97 C99 30(2) . . ?
O88 C97 C99 171(4) . . ?
C97 C97 C99 118.3(19) 2_765 . ?
C97 C97 C99 93(2) 3_675 . ?
C82 C99 C97 37(2) . . ?
C97 O88 O88 82(3) . 3_675 ?
C97 O88 O88 104.0(16) . 2_765 ?
O88 O88 O88 60.002(5) 3_675 2_765 ?
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
CE2 O2 2.614(15) . ?
CE2 O3 2.660(14) . ?
CE2 O10 2.646(14) . ?
CE2 O9 2.653(15) . ?
CE2 O13 2.660(17) . ?
CE2 O1 2.645(17) . ?
CE2 O8 2.669(13) . ?
CE2 O4 2.656(19) . ?
CE2 O6 2.65(2) . ?
CE2 O11 2.658(18) . ?
CE2 O7 2.695(14) . ?
CE2 O5 2.684(17) . ?
CE1 O41 2.59(2) . ?
CE1 O41 2.59(2) 3_675 ?
CE1 O41 2.59(2) 2_765 ?
CE1 O16 2.655(17) 3_675 ?
CE1 O16 2.655(18) 2_765 ?
CE1 O16 2.655(17) . ?
CE1 O20 2.663(17) . ?
CE1 O20 2.663(17) 3_675 ?
CE1 O20 2.663(17) 2_765 ?
CE1 O17 2.691(14) 3_675 ?
CE1 O17 2.691(14) 2_765 ?
CE1 O17 2.691(14) . ?
O1 N6 1.32(3) . ?
O2 N7 1.25(3) . ?
O3 N2 1.22(2) . ?
O4 N6 1.22(3) . ?
O5 N3 1.29(3) . ?
O6 N4 1.28(2) . ?
O7 N5 1.31(2) . ?
O8 N7 1.24(2) . ?
O9 N2 1.25(2) . ?
O10 N5 1.20(2) . ?
O11 N3 1.23(3) . ?
N5 O31 1.23(2) . ?
O13 N4 1.25(2) . ?
N4 O28 1.21(3) . ?
O16 N10 1.33(3) . ?
O17 N1 1.22(3) . ?
N3 O30 1.17(3) . ?
O19 N7 1.25(2) . ?
N1 O32 1.24(2) . ?
N1 O20 1.25(3) . ?
N2 O26 1.25(2) . ?
O24 N6 1.22(3) . ?
O27 N10 1.21(3) . ?
N10 O41 1.22(3) . ?
N9 C37 1.45(2) . ?
N9 C37 1.45(2) 3_575 ?
N9 C37 1.45(2) 2_775 ?
N9 C41 1.57(4) . ?
N8 C40 1.47(2) . ?
N8 C39 1.48(2) . ?
N8 C49 1.53(2) . ?
N8 C36 1.38(3) . ?
O91 C46 1.31(4) . ?
O91B C48 1.39(6) . ?
O91A C47 1.35(7) . ?
C35 C46 1.50(4) . ?
C35 C47 1.53(4) . ?
C35 C48 1.56(3) . ?
C36 C46 1.58(3) . ?
C39 C47 1.55(3) . ?
C40 C48 1.50(3) . ?
C37 C59 1.56(3) . ?
C38 C59 1.46(3) . ?
C38 C59 1.46(3) 3_575 ?
C38 C59 1.46(3) 2_775 ?
C59 O96 1.45(5) . ?
O92A C86 1.41(4) . ?
O92A O92 1.55(5) . ?
O92A O92B 2.16(5) . ?
O92 O92B 1.41(5) . ?
O92 C88 2.23(5) . ?
O92 C86 1.70(5) . ?
O92B C85 1.64(7) . ?
C84 C90 1.35(6) . ?
C85 C89 1.65(7) . ?
C85 C88 2.45(7) . ?
C85 C86 1.77(6) . ?
C85 C87 2.23(7) . ?
C86 C90 1.49(5) . ?
C86 C88 1.90(5) . ?
C87 C91 1.30(4) . ?
C87 C88 1.44(5) . ?
C87 C89 1.58(4) . ?
C89 C9 1.30(6) . ?
C89 C90 2.19(5) . ?
C82 C99 1.16(6) . ?
C82 C97 1.40(5) . ?
C82 C82 1.74(5) 2_765 ?
C82 C82 1.74(5) 3_675 ?
C97 O88 1.68(5) . ?
C97 C97 2.04(6) 2_765 ?
C97 C97 2.04(6) 3_675 ?
C97 C99 2.14(5) . ?
O88 O88 1.54(6) 3_675 ?
O88 O88 1.54(6) 2_765 ?
