#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:18:21 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061206.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_7061206
loop_
_publ_author_name
'Lin, Rong-Yan'
'Shi, Yan-Ru'
'Hou, Yu-Hui'
'Xia, Wen-Sheng'
'Weng, Wei-Zheng'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Highly water-soluble dimeric and trimeric lanthanide carbonates with
 ethylenediaminetetraacetates as precursors of catalysts for the oxidative
 coupling reaction of methane
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3707
_journal_page_last               3715
_journal_paper_doi               10.1039/D1NJ05608E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C31 H42 La3 N6 O30, 2(H4 N), 2(H3 N), H2 N, 3.5(H O), 5(H2 O), [+ solvents]'
_chemical_formula_sum            'C31 H78.5 La3 N11 O42'
_chemical_formula_weight         1694.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.969(2)
_cell_angle_beta                 97.482(2)
_cell_angle_gamma                99.709(3)
_cell_formula_units_Z            4
_cell_length_a                   13.8336(5)
_cell_length_b                   17.2510(5)
_cell_length_c                   27.2896(7)
_cell_measurement_reflns_used    10234
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.0720
_cell_measurement_theta_min      3.2890
_cell_volume                     6325.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   57.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   39.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   57.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -99.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -42.00   -7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -57.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   62.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809 -178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -99.0000  -90.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0078598000
_diffrn_orient_matrix_UB_12      -0.0355821000
_diffrn_orient_matrix_UB_13      -0.0126351000
_diffrn_orient_matrix_UB_21      -0.0482177000
_diffrn_orient_matrix_UB_22      -0.0188962000
_diffrn_orient_matrix_UB_23      0.0029733000
_diffrn_orient_matrix_UB_31      -0.0194780000
_diffrn_orient_matrix_UB_32      0.0117749000
_diffrn_orient_matrix_UB_33      -0.0229634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.111
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             3394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         29117
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+9.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22177
_reflns_number_total             29117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05608e2.cif
_cod_data_source_block           exp_7500
_cod_depositor_comments
'Adding full bibliography for 7061206--7061210.cif.'
_cod_original_formula_sum        'C31 H78.50 La3 N11 O42'
_cod_database_code               7061206
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.679
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H7W of O7W, H4W of O4W, {H30A,H30B} of O30, {H59A,H59B}
  of O59, All N(H,H) groups, All N(H,H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  {H29A,H29B} of O29, {H58A,H58B} of O58, {H28A,H28B} of O28, H5W of O5W,
  H16W of O16W, H9W of O9W, H10W of O10W, {H6WA,H6WB} of O6W, {H8WA,H8WB} of
  O8W, {H2WA,H2WB} of O2W, {H12C,H12D} of O12W, {H11A,H11B} of O11W, {H1WA,
  H1WB} of O1W, {H17D,H17E} of O17W, {H13F,H13G} of O13W, {H15E,H15F} of O15W,
  {H3WA,H3WB} of O3W, H14W of O14W, {H60A,H60B} of O60
2. Restrained distances
 O30-H30A
 1 with sigma of 0.02
 O30-H30B
 1 with sigma of 0.02
 H10W-H58B
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O41) = Uanis(C40)
4.a Riding coordinates:
 N15(H15A,H15B,H15C), N15(H15D), N19(H19A,H19B,H19C), N19(H19D), N18(H18C,
 H18D), N18(H18E), N13(H13C,H13D), N13(H13E), N17(H17A,H17B), N17(H17C),
 N14(H14C), N14(H14D), N21(H21A,H21B), N21(H21C), N16(H16C), N16(H16D),
 N22(H22C,H22D,H22E), N22(H22F), N20(H20C,H20D,H20E), N20(H20F)
4.b Free rotating group:
 O7W(H7W), O5W(H5W), O16W(H16W), O9W(H9W), O10W(H10W), O6W(H6WA,H6WB),
 O8W(H8WA,H8WB), O2W(H2WA,H2WB), O12W(H12C,H12D), O11W(H11A,H11B), O1W(H1WA,
 H1WB), O17W(H17D,H17E), O13W(H13F,H13G), O4W(H4W), O15W(H15E,H15F), O3W(H3WA,
 H3WB), O14W(H14W)
4.c Rotating group:
 O29(H29A,H29B), O60(H60A,H60B), O28(H28A,H28B), O58(H58A,H58B)
4.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C44(H44A,H44B), C2(H2A,H2B), C24(H24A,H24B),
 C61(H61A,H61B), C59(H59C,H59D), C13(H13A,H13B), C20(H20A,H20B), C51(H51A,H51B),
  C22(H22A,H22B), C3(H3A,H3B), C23(H23A,H23B), C18(H18A,H18B), C47(H47A,H47B),
 C5(H5A,H5B), C41(H41A,H41B), C45(H45A,H45B), C26(H26A,H26B), C6(H6A,H6B),
 C16(H16A,H16B), C57(H57A,H57B), C30(H30C,H30D), C39(H39A,H39B), C43(H43A,H43B),
  C14(H14A,H14B), C55(H55A,H55B), C34(H34A,H34B), C12(H12A,H12B), C54(H54A,
 H54B), C53(H53A,H53B), C28(H28C,H28D), C49(H49A,H49B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_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
La1 La 0.81349(2) 0.73733(2) 0.06783(2) 0.01114(6) Uani 1 1 d . . . . .
La3 La 0.49971(2) 0.78820(2) 0.12239(2) 0.01427(7) Uani 1 1 d . . . . .
La4 La 0.25292(2) 0.48737(2) 0.33250(2) 0.01389(7) Uani 1 1 d . . . . .
La2 La 0.80856(2) 1.00369(2) 0.16155(2) 0.01449(7) Uani 1 1 d . . . . .
La5 La 0.41594(2) 0.75883(2) 0.41943(2) 0.01331(7) Uani 1 1 d . . . . .
La6 La 0.04744(2) 0.69634(2) 0.36724(2) 0.01572(7) Uani 1 1 d . . . . .
O21 O 0.6258(3) 0.7621(2) 0.06519(13) 0.0171(8) Uani 1 1 d . . . . .
O31 O 0.3535(2) 0.6254(2) 0.36678(12) 0.0145(7) Uani 1 1 d . . . . .
O22 O 0.6272(3) 0.9161(2) 0.12133(13) 0.0167(8) Uani 1 1 d . . . . .
O1 O 0.8351(2) 0.8678(2) 0.12311(12) 0.0144(7) Uani 1 1 d . . . . .
O51 O 0.2173(3) 0.7272(2) 0.42200(13) 0.0186(8) Uani 1 1 d . . . . .
O20 O 0.7047(3) 0.8108(2) 0.00567(13) 0.0183(8) Uani 1 1 d . . . . .
O52 O 0.1211(3) 0.5696(2) 0.37155(13) 0.0180(8) Uani 1 1 d . . . . .
O53 O 0.2038(3) 0.5009(2) 0.42181(13) 0.0221(9) Uani 1 1 d . . . . .
O32 O 0.2812(3) 0.6111(2) 0.28847(13) 0.0194(8) Uani 1 1 d . . . . .
O4 O 0.9309(3) 0.8398(2) 0.03174(13) 0.0159(8) Uani 1 1 d . . . . .
O2 O 0.8125(3) 0.7590(2) 0.16131(13) 0.0186(8) Uani 1 1 d . . . . .
O10 O 0.7054(3) 0.6222(2) 0.09961(13) 0.0183(8) Uani 1 1 d . . . . .
O33 O 0.3582(3) 0.7310(2) 0.32624(13) 0.0197(8) Uani 1 1 d . . . . .
O29 O 0.5694(3) 0.8500(2) 0.21132(13) 0.0214(8) Uani 1 1 d . . . . .
H29A H 0.614849 0.894298 0.211342 0.032 Uiso 1 1 d R U . . .
H29B H 0.604908 0.817911 0.227458 0.032 Uiso 1 1 d R U . . .
O44 O 0.5652(3) 0.7457(2) 0.37279(13) 0.0188(8) Uani 1 1 d . . . . .
O42 O 0.5110(3) 0.6596(2) 0.45946(13) 0.0196(8) Uani 1 1 d . . . . .
O3 O 0.8191(3) 0.8788(2) 0.20342(13) 0.0208(8) Uani 1 1 d . . . . .
O23 O 0.7090(3) 0.9937(2) 0.07361(13) 0.0215(9) Uani 1 1 d . . . . .
O14 O 0.9877(3) 1.0121(2) 0.20336(13) 0.0232(9) Uani 1 1 d . . . . .
O40 O 0.1103(3) 0.4930(2) 0.26552(14) 0.0223(9) Uani 1 1 d . . . . .
O26 O 0.4049(3) 0.8971(2) 0.13312(14) 0.0207(8) Uani 1 1 d . . . . .
O12 O 0.9270(3) 1.0336(2) 0.09951(13) 0.0192(8) Uani 1 1 d . . . . .
O48 O 0.3372(3) 0.8686(2) 0.38399(14) 0.0198(8) Uani 1 1 d . . . . .
O18 O 0.7009(3) 0.9904(2) 0.22986(14) 0.0240(9) Uani 1 1 d . . . . .
O30 O 0.5850(3) 0.6825(2) 0.15625(13) 0.0224(9) Uani 1 1 d D . . . .
H30A H 0.631(3) 0.660(3) 0.1359(18) 0.027 Uiso 1 1 d D U . . .
H30B H 0.585(4) 0.672(3) 0.1914(9) 0.027 Uiso 1 1 d D U . . .
O50 O 0.3121(3) 0.6909(2) 0.48439(14) 0.0262(9) Uani 1 1 d . . . . .
O5 O 1.0784(3) 0.8750(2) 0.00762(15) 0.0240(9) Uani 1 1 d . . . . .
O36 O 0.4067(3) 0.4873(2) 0.28933(14) 0.0220(9) Uani 1 1 d . . . . .
O8 O 0.7158(3) 0.6444(2) -0.00644(13) 0.0216(9) Uani 1 1 d . . . . .
O59 O 0.1586(3) 0.7982(3) 0.33120(17) 0.0318(11) Uani 1 1 d . . . . .
H59A H 0.211(5) 0.823(4) 0.344(3) 0.038 Uiso 1 1 d . U . . .
H59B H 0.154(5) 0.816(4) 0.306(3) 0.038 Uiso 1 1 d . U . . .
O60 O 0.0412(3) 0.6310(2) 0.27882(14) 0.0239(9) Uani 1 1 d . . . . .
H60A H 0.091344 0.596003 0.275063 0.036 Uiso 1 1 d R U . . .
H60B H 0.059859 0.668875 0.254513 0.036 Uiso 1 1 d R U . . .
O34 O 0.3961(3) 0.4628(2) 0.39464(13) 0.0193(8) Uani 1 1 d . . . . .
O56 O -0.0981(3) 0.5877(2) 0.36079(15) 0.0258(9) Uani 1 1 d . . . . .
O6 O 0.9907(3) 0.7476(2) 0.11561(13) 0.0189(8) Uani 1 1 d . . . . .
O38 O 0.1062(3) 0.3793(2) 0.34036(15) 0.0280(9) Uani 1 1 d . . . . .
O46 O 0.3950(3) 0.8590(2) 0.49021(14) 0.0238(9) Uani 1 1 d . . . . .
O24 O 0.4254(3) 0.6584(2) 0.07151(14) 0.0253(9) Uani 1 1 d . . . . .
O16 O 0.6945(3) 1.1062(2) 0.15644(15) 0.0254(9) Uani 1 1 d . . . . .
O45 O 0.6082(3) 0.7770(2) 0.30012(14) 0.0249(9) Uani 1 1 d . . . . .
N7 N 0.2374(3) 0.3961(3) 0.24190(17) 0.0197(10) Uani 1 1 d . . . . .
O7 O 1.0563(3) 0.7091(2) 0.18708(15) 0.0280(9) Uani 1 1 d . . . . .
O28 O 0.3859(3) 0.7352(2) 0.18134(14) 0.0251(9) Uani 1 1 d . . . . .
H28A H 0.316521 0.702079 0.165299 0.038 Uiso 1 1 d R U . . .
H28B H 0.359269 0.776985 0.203853 0.038 Uiso 1 1 d R U . . .
O54 O 0.0546(3) 0.8272(2) 0.41496(17) 0.0333(10) Uani 1 1 d . . . . .
N9 N 0.5381(3) 0.8936(3) 0.40194(16) 0.0166(9) Uani 1 1 d . . . . .
N10 N 0.5736(3) 0.8164(3) 0.49269(16) 0.0187(10) Uani 1 1 d . . . . .
N2 N 0.8889(3) 0.6008(2) 0.08081(16) 0.0168(9) Uani 1 1 d . . . . .
O11 O 0.6561(3) 0.4939(2) 0.10564(16) 0.0294(10) Uani 1 1 d . . . . .
N12 N 0.0539(3) 0.6364(3) 0.45803(16) 0.0178(10) Uani 1 1 d . . . . .
O15 O 1.0745(3) 0.9872(3) 0.27240(15) 0.0319(10) Uani 1 1 d . . . . .
O27 O 0.2682(3) 0.9487(2) 0.13528(17) 0.0322(10) Uani 1 1 d . . . . .
O58 O -0.0769(3) 0.7452(2) 0.30811(15) 0.0295(10) Uani 1 1 d . . . . .
H58A H -0.105766 0.794677 0.313140 0.044 Uiso 1 1 d R U . . .
H58B H -0.108883 0.719913 0.273922 0.044 Uiso 1 1 d DR U . . .
O25 O 0.3017(3) 0.5549(2) 0.05461(17) 0.0333(10) Uani 1 1 d . . . . .
O37 O 0.4649(3) 0.5138(3) 0.21950(15) 0.0416(12) Uani 1 1 d . . . . .
N1 N 0.9108(3) 0.6870(2) -0.00739(15) 0.0156(9) Uani 1 1 d . . . . .
O49 O 0.3332(3) 0.9962(2) 0.37869(17) 0.0337(10) Uani 1 1 d . . . . .
O13 O 1.0787(3) 1.0933(2) 0.09043(14) 0.0284(10) Uani 1 1 d . . . . .
O43 O 0.6492(3) 0.6276(2) 0.49708(18) 0.0378(12) Uani 1 1 d . . . . .
O17 O 0.6498(3) 1.2023(2) 0.11376(17) 0.0347(11) Uani 1 1 d . . . . .
N5 N 0.4834(3) 0.8577(3) 0.03516(16) 0.0194(10) Uani 1 1 d . . . . .
N8 N 0.2833(4) 0.3343(3) 0.33765(18) 0.0223(10) Uani 1 1 d . . . . .
O57 O -0.2569(3) 0.5374(2) 0.36041(18) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.8893(3) 1.1600(3) 0.15584(17) 0.0210(10) Uani 1 1 d . . . . .
N6 N 0.3058(3) 0.7649(3) 0.07162(16) 0.0173(10) Uani 1 1 d . . . . .
O47 O 0.3925(3) 0.8553(3) 0.57159(15) 0.0375(11) Uani 1 1 d . . . . .
O9 O 0.6752(3) 0.6477(3) -0.08856(15) 0.0396(12) Uani 1 1 d . . . . .
C27 C 0.6284(4) 0.7947(3) 0.02442(19) 0.0170(11) Uani 1 1 d . . . . .
C32 C 0.3300(4) 0.6566(3) 0.32586(19) 0.0148(11) Uani 1 1 d . . . . .
C1 C 0.8232(4) 0.8346(3) 0.16405(19) 0.0153(11) Uani 1 1 d . . . . .
N4 N 0.8737(3) 1.0966(3) 0.25217(16) 0.0206(10) Uani 1 1 d . . . . .
O19 O 0.6306(4) 1.0455(3) 0.28938(18) 0.0449(13) Uani 1 1 d . . . . .
C9 C 1.0048(4) 0.8255(3) 0.01203(18) 0.0140(10) Uani 1 1 d . . . . .
C62 C 0.2301(4) 0.7013(3) 0.46391(19) 0.0191(12) Uani 1 1 d . . . . .
N11 N -0.1085(3) 0.7224(3) 0.42016(18) 0.0270(11) Uani 1 1 d . . . . .
O35 O 0.5269(3) 0.4037(3) 0.40896(17) 0.0405(12) Uani 1 1 d . . . . .
C8 C 1.0069(4) 0.7404(3) -0.00591(19) 0.0158(11) Uani 1 1 d . . . . .
H8A H 1.025948 0.738055 -0.039666 0.019 Uiso 1 1 calc R U . . .
H8B H 1.058267 0.721532 0.016345 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8074(4) 0.5318(3) 0.0743(2) 0.0169(11) Uani 1 1 d . . . . .
H10A H 0.830751 0.488411 0.091275 0.020 Uiso 1 1 calc R U . . .
H10B H 0.789026 0.512937 0.038449 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7165(4) 0.5510(3) 0.09506(19) 0.0173(11) Uani 1 1 d . . . . .
C46 C 0.5974(4) 0.6764(3) 0.48318(19) 0.0187(12) Uani 1 1 d . . . . .
O55 O -0.0160(3) 0.9331(3) 0.4259(2) 0.0463(13) Uani 1 1 d . . . . .
C44 C 0.6348(4) 0.9107(3) 0.43566(19) 0.0170(11) Uani 1 1 d . . . . .
H44A H 0.667120 0.966149 0.434402 0.020 Uiso 1 1 calc R U . . .
H44B H 0.678845 0.875628 0.424068 0.020 Uiso 1 1 calc R U . . .
C2 C 0.9250(4) 0.6036(3) -0.0056(2) 0.0212(12) Uani 1 1 d . . . . .
H2A H 0.974112 0.592483 -0.027405 0.025 Uiso 1 1 calc R U . . .
H2B H 0.861463 0.567438 -0.018426 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6327(4) 0.9497(3) 0.0817(2) 0.0187(11) Uani 1 1 d . . . . .
C60 C 0.1381(4) 0.5414(3) 0.4130(2) 0.0177(11) Uani 1 1 d . . . . .
C24 C 0.5402(4) 0.9389(3) 0.0434(2) 0.0259(14) Uani 1 1 d . . . . .
H24A H 0.496836 0.975118 0.054455 0.031 Uiso 1 1 calc R U . . .
H24B H 0.559609 0.954319 0.011486 0.031 Uiso 1 1 calc R U . . .
C61 C 0.1411(4) 0.6860(4) 0.4907(2) 0.0264(14) Uani 1 1 d . . . . .
H61A H 0.158074 0.658945 0.520304 0.032 Uiso 1 1 calc R U . . .
H61B H 0.123554 0.737166 0.502218 0.032 Uiso 1 1 calc R U . . .
C59 C 0.0710(4) 0.5538(3) 0.4513(2) 0.0206(12) Uani 1 1 d . . . . .
H59C H 0.006433 0.517738 0.441049 0.025 Uiso 1 1 calc R U . . .
H59D H 0.100884 0.539706 0.483575 0.025 Uiso 1 1 calc R U . . .
C42 C 0.3974(4) 0.4862(3) 0.2428(2) 0.0235(13) Uani 1 1 d . . . . .
C13 C 0.9378(5) 1.1731(3) 0.2470(2) 0.0255(13) Uani 1 1 d . . . . .
H13A H 1.005059 1.163861 0.242821 0.031 Uiso 1 1 calc R U . . .
H13B H 0.943500 1.209599 0.277778 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7886(4) 1.1097(4) 0.2773(2) 0.0265(13) Uani 1 1 d . . . . .
H20A H 0.767940 1.159241 0.267788 0.032 Uiso 1 1 calc R U . . .
H20B H 0.810061 1.116899 0.313722 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5549(4) 0.8752(3) 0.35031(19) 0.0174(11) Uani 1 1 d . . . . .
H51A H 0.610525 0.914708 0.343166 0.021 Uiso 1 1 calc R U . . .
H51B H 0.494920 0.879478 0.327360 0.021 Uiso 1 1 calc R U . . .
C22 C 0.3783(4) 0.8581(4) 0.0145(2) 0.0232(13) Uani 1 1 d . . . . .
H22A H 0.374385 0.867257 -0.020984 0.028 Uiso 1 1 calc R U . . .
H22B H 0.355287 0.902325 0.032440 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9606(4) 0.5880(3) 0.0469(2) 0.0233(13) Uani 1 1 d . . . . .
H3A H 0.971633 0.532757 0.046502 0.028 Uiso 1 1 calc R U . . .
H3B H 1.024713 0.623502 0.059313 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3111(4) 0.7817(4) 0.0189(2) 0.0248(13) Uani 1 1 d . . . . .
H23A H 0.243583 0.783331 0.002326 0.030 Uiso 1 1 calc R U . . .
H23B H 0.334840 0.737694 0.001127 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8172(4) 1.1825(3) 0.1176(2) 0.0253(13) Uani 1 1 d . . . . .
H18A H 0.820418 1.154032 0.084960 0.030 Uiso 1 1 calc R U . . .
H18B H 0.834328 1.239982 0.115198 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5267(4) 0.8130(3) 0.5385(2) 0.0237(13) Uani 1 1 d . . . . .
H47A H 0.573501 0.843891 0.566718 0.028 Uiso 1 1 calc R U . . .
H47B H 0.512514 0.757441 0.545898 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8431(4) 0.6939(3) -0.05261(19) 0.0201(12) Uani 1 1 d . . . . .
H5A H 0.864191 0.666717 -0.081761 0.024 Uiso 1 1 calc R U . . .
H5B H 0.847404 0.750470 -0.057637 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9990(4) 1.0919(3) 0.10684(19) 0.0187(12) Uani 1 1 d . . . . .
C7 C 1.0001(4) 0.6962(3) 0.1458(2) 0.0218(12) Uani 1 1 d . . . . .
O39 O 0.0565(4) 0.2851(3) 0.3872(2) 0.0597(16) Uani 1 1 d . . . . .
C41 C 0.2967(4) 0.4480(4) 0.2126(2) 0.0241(13) Uani 1 1 d . . . . .
H41A H 0.260049 0.489934 0.202231 0.029 Uiso 1 1 calc R U . . .
H41B H 0.307188 0.416819 0.182150 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6461(4) 0.7637(3) 0.4938(2) 0.0202(12) Uani 1 1 d . . . . .
H45A H 0.687549 0.772683 0.526909 0.024 Uiso 1 1 calc R U . . .
H45B H 0.690264 0.776872 0.468744 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3125(4) 0.8940(3) 0.1233(2) 0.0226(12) Uani 1 1 d . . . . .
C48 C 0.4313(4) 0.8455(3) 0.5334(2) 0.0232(13) Uani 1 1 d . . . . .
C26 C 0.5301(4) 0.8107(4) -0.0004(2) 0.0241(13) Uani 1 1 d . . . . .
H26A H 0.540926 0.839971 -0.029399 0.029 Uiso 1 1 calc R U . . .
H26B H 0.484971 0.759790 -0.012480 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9376(4) 0.6142(3) 0.1323(2) 0.0189(12) Uani 1 1 d . . . . .
H6A H 0.980311 0.574317 0.138024 0.023 Uiso 1 1 calc R U . . .
H6B H 0.886411 0.606746 0.154586 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3340(4) 0.6264(4) 0.0643(2) 0.0221(12) Uani 1 1 d . . . . .
C58 C -0.1839(4) 0.5921(4) 0.3708(2) 0.0260(13) Uani 1 1 d . . . . .
C16 C 0.9869(4) 1.1653(3) 0.1390(2) 0.0262(13) Uani 1 1 d . . . . .
H16A H 1.038822 1.174926 0.168570 0.031 Uiso 1 1 calc R U . . .
H16B H 0.997688 1.211456 0.119908 0.031 Uiso 1 1 calc R U . . .
C57 C -0.2003(4) 0.6687(3) 0.3973(2) 0.0232(13) Uani 1 1 d . . . . .
H57A H -0.237654 0.696458 0.373210 0.028 Uiso 1 1 calc R U . . .
H57B H -0.241678 0.655862 0.423546 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2601(4) 0.6810(3) 0.0700(2) 0.0218(12) Uani 1 1 d . . . . .
H30C H 0.205174 0.667400 0.041859 0.026 Uiso 1 1 calc R U . . .
H30D H 0.231688 0.672852 0.101072 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0045(4) 1.0132(3) 0.2501(2) 0.0250(13) Uani 1 1 d . . . . .
C4 C 0.7365(4) 0.6582(4) -0.0493(2) 0.0269(14) Uani 1 1 d . . . . .
C50 C 0.3768(4) 0.9407(3) 0.3878(2) 0.0213(12) Uani 1 1 d . . . . .
C52 C 0.5787(4) 0.7926(3) 0.3405(2) 0.0182(11) Uani 1 1 d . . . . .
C39 C 0.1330(4) 0.3779(3) 0.2173(2) 0.0264(13) Uani 1 1 d . . . . .
H39A H 0.100598 0.327076 0.227172 0.032 Uiso 1 1 calc R U . . .
H39B H 0.131924 0.370963 0.180864 0.032 Uiso 1 1 calc R U . . .
C56 C -0.0192(4) 0.8599(4) 0.4199(2) 0.0281(14) Uani 1 1 d . . . . .
C43 C 0.6210(4) 0.8984(3) 0.4890(2) 0.0201(12) Uani 1 1 d . . . . .
H43A H 0.686303 0.910599 0.510441 0.024 Uiso 1 1 calc R U . . .
H43B H 0.579354 0.935210 0.501144 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9331(4) 1.0467(4) 0.2803(2) 0.0246(13) Uani 1 1 d . . . . .
H14A H 0.887752 1.002407 0.290702 0.030 Uiso 1 1 calc R U . . .
H14B H 0.971198 1.078656 0.310685 0.030 Uiso 1 1 calc R U . . .
C55 C -0.1195(4) 0.8070(3) 0.4182(2) 0.0259(13) Uani 1 1 d . . . . .
H55A H -0.151259 0.824387 0.446643 0.031 Uiso 1 1 calc R U . . .
H55B H -0.162969 0.811729 0.387152 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7124(5) 1.1628(3) 0.1301(2) 0.0255(13) Uani 1 1 d . . . . .
C34 C 0.2773(4) 0.3223(3) 0.2461(2) 0.0255(13) Uani 1 1 d . . . . .
H34A H 0.350577 0.334595 0.249543 0.031 Uiso 1 1 calc R U . . .
H34B H 0.252678 0.285706 0.215354 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8960(4) 1.2108(3) 0.2032(2) 0.0244(13) Uani 1 1 d . . . . .
H12A H 0.829172 1.220760 0.207710 0.029 Uiso 1 1 calc R U . . .
H12B H 0.938864 1.262391 0.201653 0.029 Uiso 1 1 calc R U . . .
C54 C -0.0388(4) 0.6387(4) 0.4805(2) 0.0248(13) Uani 1 1 d . . . . .
H54A H -0.089909 0.592631 0.465304 0.030 Uiso 1 1 calc R U . . .
H54B H -0.024882 0.634243 0.516553 0.030 Uiso 1 1 calc R U . . .
C53 C -0.0783(5) 0.7130(4) 0.4732(2) 0.0295(14) Uani 1 1 d . . . . .
H53A H -0.136276 0.713170 0.490941 0.035 Uiso 1 1 calc R U . . .
H53B H -0.026853 0.758900 0.488164 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2483(4) 0.8173(3) 0.0959(2) 0.0242(13) Uani 1 1 d . . . . .
H28C H 0.212702 0.788434 0.119990 0.029 Uiso 1 1 calc R U . . .
H28D H 0.197993 0.831005 0.070471 0.029 Uiso 1 1 calc R U . . .
C49 C 0.4878(4) 0.9622(3) 0.4056(2) 0.0199(12) Uani 1 1 d . . . . .
H49A H 0.517543 1.002392 0.385453 0.024 Uiso 1 1 calc R U . . .
H49B H 0.499049 0.986101 0.440604 0.024 Uiso 1 1 calc R U . . .
C36 C 0.4403(4) 0.4053(3) 0.3891(2) 0.0226(12) Uani 1 1 d . . . . .
C40 C 0.0738(6) 0.4408(5) 0.2299(3) 0.0669(15) Uani 1 1 d . . . . .
C21 C 0.6998(5) 1.0424(4) 0.2648(2) 0.0265(13) Uani 1 1 d . . . . .
C33 C 0.2471(4) 0.2826(3) 0.2901(2) 0.0296(14) Uani 1 1 d . . . . .
H33A H 0.173896 0.268454 0.285984 0.035 Uiso 1 1 calc R U . . .
H33B H 0.274081 0.233064 0.291473 0.035 Uiso 1 1 calc R U . . .
O41 O -0.0099(4) 0.4349(3) 0.2063(2) 0.0669(15) Uani 1 1 d . . . . .
C35 C 0.3902(4) 0.3330(3) 0.3539(2) 0.0292(14) Uani 1 1 d . . . . .
H35A H 0.424479 0.330387 0.324294 0.035 Uiso 1 1 calc R U . . .
H35B H 0.396007 0.284952 0.370591 0.035 Uiso 1 1 calc R U . . .
C38 C 0.1216(5) 0.3250(4) 0.3671(3) 0.0351(16) Uani 1 1 d . . . . .
C37 C 0.2258(5) 0.3080(4) 0.3768(2) 0.0358(16) Uani 1 1 d . . . . .
H37A H 0.259358 0.335627 0.409427 0.043 Uiso 1 1 calc R U . . .
H37B H 0.222841 0.250461 0.378015 0.043 Uiso 1 1 calc R U . . .
N15 N 0.3460(4) 1.0648(3) 0.07858(18) 0.0306(12) Uani 1 1 d . . . . .
H15A H 0.327658 1.047421 0.045698 0.037 Uiso 1 1 d R U . . .
H15B H 0.322248 1.109901 0.085738 0.037 Uiso 1 1 d R U . . .
H15C H 0.413318 1.074921 0.085738 0.037 Uiso 1 1 d R U . . .
H15D H 0.320208 1.026181 0.097478 0.037 Uiso 1 1 d R U . . .
N19 N -0.0438(5) 0.3828(3) 0.1064(2) 0.0479(17) Uani 1 1 d . . . . .
H19A H -0.043174 0.424944 0.088507 0.057 Uiso 1 1 d R U . . .
H19B H 0.004496 0.355844 0.098797 0.057 Uiso 1 1 d R U . . .
H19C H -0.103944 0.350124 0.098797 0.057 Uiso 1 1 d R U . . .
H19D H -0.032314 0.400454 0.140167 0.057 Uiso 1 1 d R U . . .
N18 N 0.0910(5) 0.1465(3) 0.4260(2) 0.0439(15) Uani 1 1 d . . . . .
H18C H 0.089181 0.108348 0.400469 0.053 Uiso 1 1 d R U . . .
H18D H 0.151741 0.155818 0.444979 0.053 Uiso 1 1 d R U . . .
H18E H 0.078871 0.192768 0.413229 0.053 Uiso 1 1 d R U . . .
N13 N 1.2271(4) 1.1497(3) 0.1672(2) 0.0440(16) Uani 1 1 d . . . . .
H13C H 1.283766 1.167825 0.154914 0.053 Uiso 1 1 d R U . . .
H13D H 1.237086 1.110055 0.186114 0.053 Uiso 1 1 d R U . . .
H13E H 1.176316 1.130545 0.140954 0.053 Uiso 1 1 d R U . . .
N17 N 0.1471(5) 0.5055(4) 0.1154(2) 0.0556(18) Uani 1 1 d . . . . .
H17A H 0.166205 0.469068 0.134946 0.067 Uiso 1 1 d R U . . .
H17B H 0.137955 0.548408 0.134946 0.067 Uiso 1 1 d R U . . .
H17C H 0.195845 0.521038 0.095966 0.067 Uiso 1 1 d R U . . .
N14 N 0.5673(5) 1.1797(4) 0.3276(3) 0.074(2) Uani 1 1 d . . . . .
H14C H 0.619788 1.212412 0.346632 0.088 Uiso 1 1 d R U . . .
H14D H 0.587858 1.134732 0.314432 0.088 Uiso 1 1 d R U . . .
N21 N -0.0855(6) 1.0660(4) 0.4545(3) 0.071(2) Uani 1 1 d . . . . .
H21A H -0.134869 1.053006 0.473024 0.086 Uiso 1 1 d R U . . .
H21B H -0.035639 1.102056 0.473024 0.086 Uiso 1 1 d R U . . .
H21C H -0.061359 1.020806 0.444774 0.086 Uiso 1 1 d R U . . .
N16 N 0.6172(8) 0.7757(4) -0.1268(2) 0.097(3) Uani 1 1 d . . . . .
H16C H 0.559353 0.783243 -0.116271 0.116 Uiso 1 1 d R U . . .
H16D H 0.636953 0.731823 -0.113891 0.116 Uiso 1 1 d R U . . .
N22 N 0.2083(5) 0.8528(6) 0.5934(3) 0.107(4) Uani 1 1 d . . . . .
H22C H 0.164327 0.846134 0.564840 0.128 Uiso 1 1 d R U . . .
H22D H 0.192987 0.811744 0.611511 0.128 Uiso 1 1 d R U . . .
H22E H 0.205087 0.899004 0.611511 0.128 Uiso 1 1 d R U . . .
H22F H 0.272077 0.854574 0.585700 0.128 Uiso 1 1 d R U . . .
N20 N -0.0801(5) 0.4338(4) 0.3187(3) 0.073(2) Uani 1 1 d . . . . .
H20C H -0.090791 0.431624 0.284911 0.088 Uiso 1 1 d R U . . .
H20D H -0.018071 0.424634 0.328711 0.088 Uiso 1 1 d R U . . .
H20E H -0.125711 0.396434 0.328711 0.088 Uiso 1 1 d R U . . .
H20F H -0.085871 0.483664 0.332591 0.088 Uiso 1 1 d R U . . .
O7W O 0.2208(3) 0.6306(2) 0.19385(13) 0.0231(9) Uani 1 1 d G . . . .
H7W H 0.234132 0.626179 0.225381 0.028 Uiso 1 1 d G U . . .
O5W O 0.3403(3) 0.8290(2) 0.25608(14) 0.0231(9) Uani 1 1 d G . . . .
H5W H 0.280554 0.839356 0.254677 0.035 Uiso 1 1 d G U . . .
O16W O 0.6155(3) 0.6352(2) 0.25182(14) 0.0259(9) Uani 1 1 d G . . . .
H16W H 0.609590 0.676794 0.270940 0.039 Uiso 1 1 d G U . . .
O9W O -0.1942(3) 0.8541(3) 0.29636(15) 0.0276(9) Uani 1 1 d G . . . .
H9W H -0.254175 0.827963 0.295331 0.041 Uiso 1 1 d G U . . .
O10W O -0.1911(3) 0.6556(3) 0.22964(14) 0.0281(9) Uani 1 1 d G . . . .
H10W H -0.251253 0.651435 0.236554 0.042 Uiso 1 1 d DG U . . .
O6W O 0.4605(4) 0.4957(3) 0.11432(19) 0.0468(13) Uani 1 1 d G . . . .
H6WA H 0.452854 0.505059 0.145271 0.070 Uiso 1 1 d G U . . .
H6WB H 0.427395 0.448046 0.105138 0.070 Uiso 1 1 d G U . . .
O8W O 0.1428(3) 0.8510(3) 0.23718(16) 0.0306(10) Uani 1 1 d G . . . .
H8WA H 0.106717 0.887527 0.239111 0.046 Uiso 1 1 d G U . . .
H8WB H 0.102575 0.809940 0.220875 0.046 Uiso 1 1 d G U . . .
O2W O 0.0606(3) 0.9183(3) 0.12794(16) 0.0369(11) Uani 1 1 d G . . . .
H2WA H 0.047994 0.942929 0.154886 0.055 Uiso 1 1 d G U . . .
H2WB H 0.028385 0.933704 0.102096 0.055 Uiso 1 1 d G U . . .
O12W O -0.2180(3) 1.0788(3) 0.52200(17) 0.0371(11) Uani 1 1 d G . . . .
H12C H -0.183277 1.113137 0.545808 0.056 Uiso 1 1 d G U . . .
H12D H -0.266960 1.101202 0.510741 0.056 Uiso 1 1 d G U . . .
O11W O -0.4454(3) 0.5770(3) 0.36318(18) 0.0384(11) Uani 1 1 d G . . . .
H11A H -0.388583 0.561358 0.364379 0.058 Uiso 1 1 d G U . . .
H11B H -0.481198 0.550143 0.336641 0.058 Uiso 1 1 d G U . . .
O1W O 0.1587(4) 1.0345(3) 0.00334(18) 0.0445(12) Uani 1 1 d G . . . .
H1WA H 0.131281 0.986001 0.005638 0.067 Uiso 1 1 d G U . . .
H1WB H 0.193682 1.030722 -0.020755 0.067 Uiso 1 1 d G U . . .
O17W O 0.5192(4) 0.5796(3) -0.00034(18) 0.0482(14) Uani 1 1 d G . . . .
H17D H 0.576953 0.603173 -0.005709 0.072 Uiso 1 1 d G U . . .
H17E H 0.500655 0.606015 0.024251 0.072 Uiso 1 1 d G U . . .
O13W O 0.6215(4) 0.4661(3) 0.50499(19) 0.0484(13) Uani 1 1 d G . . . .
H13F H 0.628911 0.517429 0.506607 0.073 Uiso 1 1 d G U . . .
H13G H 0.595957 0.449595 0.474262 0.073 Uiso 1 1 d G U . . .
O4W O 0.3667(4) 1.1275(3) 0.3309(2) 0.0534(15) Uani 1 1 d G . . . .
H4W H 0.361777 1.085040 0.346125 0.064 Uiso 1 1 d G U . . .
O15W O 0.1357(4) 0.0084(4) 0.3774(2) 0.0574(15) Uani 1 1 d G . . . .
H15E H 0.100865 -0.032788 0.386929 0.086 Uiso 1 1 d G U . . .
H15F H 0.196206 -0.000289 0.381518 0.086 Uiso 1 1 d G U . . .
O3W O 1.2626(4) 1.0544(4) 0.2400(2) 0.0585(15) Uani 1 1 d G . . . .
H3WA H 1.287543 1.070094 0.270880 0.088 Uiso 1 1 d G U . . .
H3WB H 1.203029 1.029391 0.241309 0.088 Uiso 1 1 d G U . . .
O14W O 0.1409(6) 0.7160(7) 0.6239(4) 0.156(4) Uani 1 1 d G . . . .
H14W H 0.076715 0.710724 0.617985 0.234 Uiso 1 1 d G U . . .
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'
La La -0.2871 2.4523 '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'
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
O21 La1 N2 129.58(11) . . ?
O21 La1 N1 130.37(12) . . ?
O21 La1 C27 25.17(11) . . ?
O21 La1 C1 77.67(12) . . ?
O1 La1 O21 77.27(11) . . ?
O1 La1 O20 82.56(11) . . ?
O1 La1 O10 113.35(11) . . ?
O1 La1 O8 148.29(12) . . ?
O1 La1 O6 78.25(11) . . ?
O1 La1 N2 131.98(12) . . ?
O1 La1 N1 132.98(11) . . ?
O1 La1 C27 80.70(13) . . ?
O1 La1 C1 26.22(12) . . ?
O20 La1 O21 48.93(10) . . ?
O20 La1 N2 145.41(12) . . ?
O20 La1 N1 91.24(12) . . ?
O20 La1 C27 23.88(12) . . ?
O20 La1 C1 101.90(13) . . ?
O4 La1 O21 115.97(11) . . ?
O4 La1 O1 72.50(11) . . ?
O4 La1 O20 71.93(11) . . ?
O4 La1 O2 116.29(11) . . ?
O4 La1 O10 173.39(11) . . ?
O4 La1 O8 105.76(11) . . ?
O4 La1 O6 71.60(11) . . ?
O4 La1 N2 112.39(12) . . ?
O4 La1 N1 61.39(12) . . ?
O4 La1 C27 94.16(12) . . ?
O4 La1 C1 95.31(12) . . ?
O2 La1 O21 82.07(11) . . ?
O2 La1 O1 51.67(11) . . ?
O2 La1 O20 120.67(12) . . ?
O2 La1 O10 67.58(11) . . ?
O2 La1 O8 137.69(11) . . ?
O2 La1 O6 69.53(12) . . ?
O2 La1 N2 89.17(12) . . ?
O2 La1 N1 146.60(12) . . ?
O2 La1 C27 103.35(13) . . ?
O2 La1 C1 25.47(12) . . ?
O10 La1 O21 69.27(11) . . ?
O10 La1 O20 111.23(11) . . ?
O10 La1 O6 105.99(11) . . ?
O10 La1 N2 61.59(12) . . ?
O10 La1 N1 112.30(12) . . ?
O10 La1 C27 89.96(13) . . ?
O10 La1 C1 89.74(13) . . ?
O8 La1 O21 75.40(12) . . ?
O8 La1 O20 67.40(12) . . ?
O8 La1 O10 71.06(11) . . ?
O8 La1 O6 132.27(12) . . ?
O8 La1 N2 78.80(13) . . ?
O8 La1 N1 60.52(12) . . ?
O8 La1 C27 67.74(13) . . ?
O8 La1 C1 151.09(13) . . ?
O6 La1 O21 150.27(11) . . ?
O6 La1 O20 142.43(11) . . ?
O6 La1 N2 60.60(12) . . ?
O6 La1 N1 79.13(12) . . ?
O6 La1 C27 157.35(13) . . ?
O6 La1 C1 72.91(13) . . ?
N2 La1 C27 141.98(13) . . ?
N2 La1 C1 111.48(14) . . ?
N1 La1 N2 64.86(13) . . ?
N1 La1 C27 110.04(13) . . ?
N1 La1 C1 148.37(13) . . ?
C1 La1 C27 91.58(14) . . ?
O21 La3 O22 69.88(12) . . ?
O21 La3 O29 116.73(11) . . ?
O21 La3 N5 65.01(12) . . ?
O21 La3 N6 112.66(12) . . ?
O22 La3 N5 64.69(12) . . ?
O22 La3 N6 122.44(11) . . ?
O29 La3 O22 69.76(11) . . ?
O29 La3 N5 129.97(13) . . ?
O29 La3 N6 129.88(13) . . ?
O26 La3 O21 132.77(11) . . ?
O26 La3 O22 75.33(11) . . ?
O26 La3 O29 77.91(12) . . ?
O26 La3 O30 151.30(12) . . ?
O26 La3 O24 122.46(12) . . ?
O26 La3 O28 78.82(12) . . ?
O26 La3 N5 71.74(13) . . ?
O26 La3 N6 62.43(13) . . ?
O30 La3 O21 72.93(11) . . ?
O30 La3 O22 110.29(12) . . ?
O30 La3 O29 78.03(12) . . ?
O30 La3 O24 71.39(13) . . ?
O30 La3 O28 78.47(12) . . ?
O30 La3 N5 136.70(13) . . ?
O30 La3 N6 125.76(13) . . ?
O24 La3 O21 74.52(12) . . ?
O24 La3 O22 141.55(12) . . ?
O24 La3 O29 142.47(12) . . ?
O24 La3 O28 82.62(13) . . ?
O24 La3 N5 87.54(13) . . ?
O24 La3 N6 60.09(13) . . ?
O28 La3 O21 147.78(12) . . ?
O28 La3 O22 135.83(12) . . ?
O28 La3 O29 70.19(12) . . ?
O28 La3 N5 137.13(13) . . ?
O28 La3 N6 72.98(12) . . ?
N5 La3 N6 66.03(12) . . ?
O31 La4 O52 74.22(11) . . ?
O31 La4 O53 79.51(11) . . ?
O31 La4 N7 132.06(12) . . ?
O31 La4 N8 134.91(12) . . ?
O31 La4 C32 26.14(12) . . ?
O31 La4 C60 77.10(12) . . ?
O52 La4 N7 131.00(12) . . ?
O52 La4 N8 131.93(13) . . ?
O52 La4 C32 74.30(12) . . ?
O52 La4 C60 24.84(12) . . ?
O53 La4 O52 48.72(11) . . ?
O53 La4 N7 148.41(13) . . ?
O53 La4 N8 93.54(13) . . ?
O53 La4 C32 98.61(13) . . ?
O53 La4 C60 23.97(12) . . ?
O32 La4 O31 51.29(11) . . ?
O32 La4 O52 80.06(11) . . ?
O32 La4 O53 118.09(12) . . ?
O32 La4 O36 71.23(12) . . ?
O32 La4 O34 117.46(11) . . ?
O32 La4 O38 136.89(12) . . ?
O32 La4 N7 89.24(12) . . ?
O32 La4 N8 146.95(13) . . ?
O32 La4 C32 25.22(12) . . ?
O32 La4 C60 100.68(13) . . ?
O40 La4 O31 112.69(11) . . ?
O40 La4 O52 70.34(11) . . ?
O40 La4 O53 112.39(12) . . ?
O40 La4 O32 67.38(12) . . ?
O40 La4 O36 106.72(12) . . ?
O40 La4 O34 172.28(12) . . ?
O40 La4 O38 70.89(12) . . ?
O40 La4 N7 61.49(13) . . ?
O40 La4 N8 111.11(13) . . ?
O40 La4 C32 88.95(13) . . ?
O40 La4 C60 91.04(13) . . ?
O36 La4 O31 79.53(11) . . ?
O36 La4 O52 149.37(11) . . ?
O36 La4 O53 140.30(12) . . ?
O36 La4 N7 60.40(12) . . ?
O36 La4 N8 78.29(13) . . ?
O36 La4 C32 75.17(13) . . ?
O36 La4 C60 154.78(13) . . ?
O34 La4 O31 74.33(11) . . ?
O34 La4 O52 115.72(11) . . ?
O34 La4 O53 71.33(11) . . ?
O34 La4 O36 70.71(12) . . ?
O34 La4 O38 105.23(12) . . ?
O34 La4 N7 111.65(13) . . ?
O34 La4 N8 61.42(13) . . ?
O34 La4 C32 97.25(13) . . ?
O34 La4 C60 93.78(13) . . ?
O38 La4 O31 146.46(12) . . ?
O38 La4 O52 76.25(12) . . ?
O38 La4 O53 69.12(12) . . ?
O38 La4 O36 132.87(13) . . ?
O38 La4 N7 80.14(13) . . ?
O38 La4 N8 60.92(14) . . ?
O38 La4 C32 148.58(14) . . ?
O38 La4 C60 69.42(13) . . ?
N7 La4 C32 111.75(13) . . ?
N7 La4 C60 144.67(13) . . ?
N8 La4 N7 64.21(13) . . ?
N8 La4 C32 150.47(14) . . ?
N8 La4 C60 112.37(14) . . ?
C32 La4 C60 87.70(14) . . ?
O22 La2 N3 130.68(12) . . ?
O22 La2 C1 72.61(12) . . ?
O22 La2 N4 131.77(12) . . ?
O22 La2 C25 25.11(12) . . ?
O1 La2 O22 71.69(11) . . ?
O1 La2 N3 135.47(12) . . ?
O1 La2 C1 26.30(12) . . ?
O1 La2 N4 135.23(12) . . ?
O1 La2 C25 75.73(13) . . ?
O3 La2 O22 80.91(11) . . ?
O3 La2 O1 51.43(11) . . ?
O3 La2 O23 119.65(12) . . ?
O3 La2 O14 71.59(12) . . ?
O3 La2 O16 137.27(12) . . ?
O3 La2 N3 147.77(13) . . ?
O3 La2 C1 25.32(12) . . ?
O3 La2 N4 90.69(12) . . ?
O3 La2 C25 102.19(13) . . ?
O23 La2 O22 49.28(10) . . ?
O23 La2 O1 78.72(11) . . ?
O23 La2 N3 90.74(12) . . ?
O23 La2 C1 98.56(13) . . ?
O23 La2 N4 146.01(13) . . ?
O23 La2 C25 24.32(12) . . ?
O14 La2 O22 150.39(11) . . ?
O14 La2 O1 82.46(12) . . ?
O14 La2 O23 139.58(12) . . ?
O14 La2 N3 78.22(13) . . ?
O14 La2 C1 77.81(13) . . ?
O14 La2 N4 60.87(13) . . ?
O14 La2 C25 155.53(14) . . ?
O12 La2 O22 114.62(11) . . ?
O12 La2 O1 74.12(11) . . ?
O12 La2 O3 115.81(12) . . ?
O12 La2 O23 70.57(11) . . ?
O12 La2 O14 69.99(12) . . ?
O12 La2 O18 172.70(12) . . ?
O12 La2 O16 106.50(12) . . ?
O12 La2 N3 61.64(12) . . ?
O12 La2 C1 96.89(13) . . ?
O12 La2 N4 111.76(12) . . ?
O12 La2 C25 93.15(13) . . ?
O18 La2 O22 71.72(12) . . ?
O18 La2 O1 112.15(11) . . ?
O18 La2 O3 67.87(12) . . ?
O18 La2 O23 113.70(12) . . ?
O18 La2 O14 106.48(12) . . ?
O18 La2 O16 70.81(12) . . ?
O18 La2 N3 111.70(13) . . ?
O18 La2 C1 88.43(13) . . ?
O18 La2 N4 61.27(13) . . ?
O18 La2 C25 92.11(14) . . ?
O16 La2 O22 76.28(11) . . ?
O16 La2 O1 144.37(12) . . ?
O16 La2 O23 68.61(13) . . ?
O16 La2 O14 132.11(12) . . ?
O16 La2 N3 60.79(13) . . ?
O16 La2 C1 146.79(13) . . ?
O16 La2 N4 78.75(13) . . ?
O16 La2 C25 68.65(14) . . ?
N3 La2 C1 152.26(14) . . ?
N3 La2 N4 64.34(13) . . ?
N3 La2 C25 109.99(14) . . ?
C1 La2 C25 87.15(14) . . ?
N4 La2 C1 114.29(13) . . ?
N4 La2 C25 143.60(14) . . ?
O31 La5 O51 74.84(11) . . ?
O31 La5 O44 78.73(11) . . ?
O31 La5 O42 73.41(11) . . ?
O31 La5 O50 83.21(12) . . ?
O31 La5 N9 131.63(12) . . ?
O31 La5 N10 134.22(12) . . ?
O31 La5 C32 26.15(12) . . ?
O31 La5 C62 79.68(13) . . ?
O51 La5 N9 131.24(12) . . ?
O51 La5 N10 131.52(12) . . ?
O51 La5 C32 74.82(12) . . ?
O51 La5 C62 24.61(12) . . ?
O33 La5 O31 51.31(11) . . ?
O33 La5 O51 82.01(11) . . ?
O33 La5 O44 69.76(12) . . ?
O33 La5 O42 116.57(12) . . ?
O33 La5 O50 121.74(12) . . ?
O33 La5 O46 136.76(12) . . ?
O33 La5 N9 88.36(12) . . ?
O33 La5 N10 145.65(13) . . ?
O33 La5 C32 25.37(12) . . ?
O33 La5 C62 103.42(13) . . ?
O44 La5 O51 149.61(11) . . ?
O44 La5 O50 141.89(12) . . ?
O44 La5 N9 60.79(12) . . ?
O44 La5 N10 78.30(12) . . ?
O44 La5 C32 74.84(13) . . ?
O44 La5 C62 156.39(13) . . ?
O42 La5 O51 114.00(11) . . ?
O42 La5 O44 71.44(11) . . ?
O42 La5 O50 71.34(12) . . ?
O42 La5 N9 113.03(12) . . ?
O42 La5 N10 61.89(12) . . ?
O42 La5 C32 96.76(13) . . ?
O42 La5 C62 93.29(13) . . ?
O48 La5 O31 112.13(11) . . ?
O48 La5 O51 70.75(11) . . ?
O48 La5 O33 67.20(12) . . ?
O48 La5 O44 106.58(12) . . ?
O48 La5 O42 173.88(11) . . ?
O48 La5 O50 111.27(12) . . ?
O48 La5 O46 70.24(12) . . ?
O48 La5 N9 61.54(12) . . ?
O48 La5 N10 112.17(12) . . ?
O48 La5 C32 88.17(13) . . ?
O48 La5 C62 90.34(13) . . ?
O50 La5 O51 48.59(11) . . ?
O50 La5 N9 145.14(13) . . ?
O50 La5 N10 91.26(12) . . ?
O50 La5 C32 101.79(13) . . ?
O50 La5 C62 24.09(12) . . ?
O46 La5 O31 148.90(12) . . ?
O46 La5 O51 77.23(12) . . ?
O46 La5 O44 131.56(12) . . ?
O46 La5 O42 106.50(12) . . ?
O46 La5 O50 68.04(12) . . ?
O46 La5 N9 77.97(13) . . ?
O46 La5 N10 60.81(13) . . ?
O46 La5 C32 149.10(13) . . ?
O46 La5 C62 69.24(14) . . ?
N9 La5 C32 111.55(13) . . ?
N9 La5 C62 142.76(14) . . ?
N10 La5 N9 64.62(13) . . ?
N10 La5 C32 150.09(14) . . ?
N10 La5 C62 110.93(13) . . ?
C32 La5 C62 89.73(14) . . ?
O51 La6 O52 70.26(11) . . ?
O51 La6 N12 64.85(12) . . ?
O51 La6 N11 112.79(13) . . ?
O52 La6 N12 64.96(12) . . ?
O52 La6 N11 121.37(13) . . ?
O59 La6 O51 71.12(13) . . ?
O59 La6 O52 110.34(14) . . ?
O59 La6 O60 78.03(14) . . ?
O59 La6 N12 134.52(14) . . ?
O59 La6 O58 79.51(14) . . ?
O59 La6 N11 126.40(16) . . ?
O60 La6 O51 116.69(12) . . ?
O60 La6 O52 71.08(11) . . ?
O60 La6 N12 132.09(13) . . ?
O60 La6 N11 129.95(13) . . ?
O56 La6 O51 133.37(12) . . ?
O56 La6 O52 75.07(12) . . ?
O56 La6 O59 152.51(14) . . ?
O56 La6 O60 78.59(13) . . ?
O56 La6 O54 121.98(13) . . ?
O56 La6 N12 72.74(13) . . ?
O56 La6 O58 78.91(13) . . ?
O56 La6 N11 62.05(14) . . ?
O54 La6 O51 74.43(13) . . ?
O54 La6 O52 141.27(13) . . ?
O54 La6 O59 71.45(15) . . ?
O54 La6 O60 141.81(14) . . ?
O54 La6 N12 86.08(14) . . ?
O54 La6 O58 82.58(14) . . ?
O54 La6 N11 60.00(14) . . ?
N12 La6 N11 65.38(13) . . ?
O58 La6 O51 147.11(13) . . ?
O58 La6 O52 136.13(12) . . ?
O58 La6 O60 69.56(13) . . ?
O58 La6 N12 137.33(13) . . ?
O58 La6 N11 73.37(14) . . ?
La3 O21 La1 141.47(14) . . ?
C27 O21 La1 92.3(3) . . ?
C27 O21 La3 120.5(3) . . ?
La5 O31 La4 162.69(15) . . ?
C32 O31 La4 93.7(3) . . ?
C32 O31 La5 94.4(3) . . ?
La3 O22 La2 146.33(13) . . ?
C25 O22 La3 121.0(3) . . ?
C25 O22 La2 89.3(3) . . ?
La1 O1 La2 162.52(15) . . ?
C1 O1 La1 94.9(3) . . ?
C1 O1 La2 93.0(3) . . ?
La6 O51 La5 143.42(14) . . ?
C62 O51 La5 91.8(3) . . ?
C62 O51 La6 121.0(3) . . ?
C27 O20 La1 95.1(3) . . ?
La6 O52 La4 143.35(14) . . ?
C60 O52 La4 90.4(3) . . ?
C60 O52 La6 120.6(3) . . ?
C60 O53 La4 97.7(3) . . ?
C32 O32 La4 96.5(3) . . ?
C9 O4 La1 124.4(3) . . ?
C1 O2 La1 95.8(3) . . ?
C11 O10 La1 125.5(3) . . ?
C32 O33 La5 96.0(3) . . ?
La3 O29 H29A 110.9 . . ?
La3 O29 H29B 110.7 . . ?
H29A O29 H29B 103.0 . . ?
C52 O44 La5 115.2(3) . . ?
C46 O42 La5 125.1(3) . . ?
C1 O3 La2 96.2(3) . . ?
C25 O23 La2 97.2(3) . . ?
C15 O14 La2 118.7(4) . . ?
C40 O40 La4 126.5(4) . . ?
C29 O26 La3 128.3(4) . . ?
C17 O12 La2 123.2(3) . . ?
C50 O48 La5 126.0(3) . . ?
C21 O18 La2 126.3(3) . . ?
La3 O30 H30A 117(3) . . ?
La3 O30 H30B 120(3) . . ?
H30A O30 H30B 121(5) . . ?
C62 O50 La5 95.6(3) . . ?
C42 O36 La4 118.9(3) . . ?
C4 O8 La1 117.2(3) . . ?
La6 O59 H59A 127(5) . . ?
La6 O59 H59B 133(5) . . ?
H59A O59 H59B 100(7) . . ?
La6 O60 H60A 114.7 . . ?
La6 O60 H60B 114.2 . . ?
H60A O60 H60B 99.4 . . ?
C36 O34 La4 123.9(3) . . ?
C58 O56 La6 128.1(4) . . ?
C7 O6 La1 115.1(3) . . ?
C38 O38 La4 118.4(4) . . ?
C48 O46 La5 114.5(3) . . ?
C31 O24 La3 125.9(4) . . ?
C19 O16 La2 119.4(4) . . ?
C41 N7 La4 103.7(3) . . ?
C41 N7 C39 109.2(4) . . ?
C41 N7 C34 109.9(5) . . ?
C39 N7 La4 110.2(3) . . ?
C34 N7 La4 113.4(3) . . ?
C34 N7 C39 110.2(4) . . ?
La3 O28 H28A 116.7 . . ?
La3 O28 H28B 116.9 . . ?
H28A O28 H28B 96.9 . . ?
C56 O54 La6 125.2(4) . . ?
C44 N9 La5 113.1(3) . . ?
C51 N9 La5 103.2(3) . . ?
C51 N9 C44 109.7(4) . . ?
C49 N9 La5 110.6(3) . . ?
C49 N9 C44 110.0(4) . . ?
C49 N9 C51 110.0(4) . . ?
C47 N10 La5 102.4(3) . . ?
C45 N10 La5 110.4(3) . . ?
C45 N10 C47 109.2(4) . . ?
C45 N10 C43 111.0(4) . . ?
C43 N10 La5 113.7(3) . . ?
C43 N10 C47 109.8(4) . . ?
C10 N2 La1 110.1(3) . . ?
C3 N2 La1 112.5(3) . . ?
C3 N2 C10 110.1(4) . . ?
C6 N2 La1 103.5(3) . . ?
C6 N2 C10 109.9(4) . . ?
C6 N2 C3 110.6(4) . . ?
C61 N12 La6 105.8(3) . . ?
C61 N12 C54 110.6(4) . . ?
C59 N12 La6 108.8(3) . . ?
C59 N12 C61 109.0(4) . . ?
C59 N12 C54 109.9(4) . . ?
C54 N12 La6 112.6(3) . . ?
La6 O58 H58A 127.8 . . ?
La6 O58 H58B 127.7 . . ?
H58A O58 H58B 104.6 . . ?
C8 N1 La1 110.2(3) . . ?
C8 N1 C2 110.7(4) . . ?
C2 N1 La1 112.4(3) . . ?
C5 N1 La1 102.8(3) . . ?
C5 N1 C8 110.1(4) . . ?
C5 N1 C2 110.3(4) . . ?
C24 N5 La3 109.8(3) . . ?
C24 N5 C22 110.0(4) . . ?
C24 N5 C26 108.1(4) . . ?
C22 N5 La3 112.4(3) . . ?
C26 N5 La3 106.0(3) . . ?
C26 N5 C22 110.3(4) . . ?
C33 N8 La4 113.0(3) . . ?
C33 N8 C35 110.2(5) . . ?
C35 N8 La4 110.7(3) . . ?
C37 N8 La4 102.8(3) . . ?
C37 N8 C33 110.8(4) . . ?
C37 N8 C35 109.2(5) . . ?
C18 N3 La2 102.1(3) . . ?
C18 N3 C16 110.5(4) . . ?
C18 N3 C12 109.9(5) . . ?
C16 N3 La2 110.1(3) . . ?
C16 N3 C12 111.1(4) . . ?
C12 N3 La2 112.7(3) . . ?
C23 N6 La3 108.2(3) . . ?
C30 N6 La3 108.9(3) . . ?
C30 N6 C23 107.1(4) . . ?
C28 N6 La3 110.3(3) . . ?
C28 N6 C23 110.8(4) . . ?
C28 N6 C30 111.5(4) . . ?
O21 C27 La1 62.6(3) . . ?
O21 C27 C26 115.7(4) . . ?
O20 C27 La1 61.0(3) . . ?
O20 C27 O21 123.1(5) . . ?
O20 C27 C26 121.1(5) . . ?
C26 C27 La1 171.5(4) . . ?
La5 C32 La4 117.89(16) . . ?
O31 C32 La4 60.1(2) . . ?
O31 C32 La5 59.5(2) . . ?
O32 C32 La4 58.3(2) . . ?
O32 C32 La5 171.5(4) . . ?
O32 C32 O31 118.1(4) . . ?
O32 C32 O33 124.5(4) . . ?
O33 C32 La4 174.5(4) . . ?
O33 C32 La5 58.7(3) . . ?
O33 C32 O31 117.4(4) . . ?
La2 C1 La1 117.77(17) . . ?
O1 C1 La1 58.9(2) . . ?
O1 C1 La2 60.7(2) . . ?
O2 C1 La1 58.7(3) . . ?
O2 C1 La2 169.3(4) . . ?
O2 C1 O1 117.5(5) . . ?
O3 C1 La1 174.0(4) . . ?
O3 C1 La2 58.5(3) . . ?
O3 C1 O1 118.4(4) . . ?
O3 C1 O2 124.0(5) . . ?
C13 N4 La2 112.7(3) . . ?
C20 N4 La2 110.5(3) . . ?
C20 N4 C13 111.0(5) . . ?
C20 N4 C14 110.3(4) . . ?
C14 N4 La2 102.5(3) . . ?
C14 N4 C13 109.6(4) . . ?
O4 C9 C8 118.0(4) . . ?
O5 C9 O4 125.6(5) . . ?
O5 C9 C8 116.3(4) . . ?
O51 C62 La5 63.6(3) . . ?
O51 C62 C61 117.1(5) . . ?
O50 C62 La5 60.3(3) . . ?
O50 C62 O51 123.5(5) . . ?
O50 C62 C61 119.4(5) . . ?
C61 C62 La5 170.6(4) . . ?
C57 N11 La6 109.5(3) . . ?
C57 N11 C55 110.9(4) . . ?
C57 N11 C53 113.6(5) . . ?
C55 N11 La6 107.6(3) . . ?
C53 N11 La6 108.3(3) . . ?
C53 N11 C55 106.7(5) . . ?
N1 C8 C9 113.2(4) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 C11 112.3(4) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
O10 C11 C10 118.3(4) . . ?
O11 C11 O10 124.6(5) . . ?
O11 C11 C10 117.1(5) . . ?
O42 C46 C45 117.9(5) . . ?
O43 C46 O42 125.6(5) . . ?
O43 C46 C45 116.5(5) . . ?
N9 C44 H44A 109.3 . . ?
N9 C44 H44B 109.3 . . ?
N9 C44 C43 111.4(4) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O22 C25 La2 65.6(3) . . ?
O22 C25 C24 118.3(5) . . ?
O23 C25 La2 58.4(3) . . ?
O23 C25 O22 123.4(5) . . ?
O23 C25 C24 118.2(5) . . ?
C24 C25 La2 168.7(4) . . ?
O52 C60 La4 64.8(3) . . ?
O52 C60 C59 117.9(5) . . ?
O53 C60 La4 58.4(3) . . ?
O53 C60 O52 122.8(5) . . ?
O53 C60 C59 119.2(5) . . ?
C59 C60 La4 170.1(4) . . ?
N5 C24 C25 113.8(4) . . ?
N5 C24 H24A 108.8 . . ?
N5 C24 H24B 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N12 C61 C62 111.8(4) . . ?
N12 C61 H61A 109.3 . . ?
N12 C61 H61B 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
N12 C59 C60 112.8(4) . . ?
N12 C59 H59C 109.0 . . ?
N12 C59 H59D 109.0 . . ?
C60 C59 H59C 109.0 . . ?
C60 C59 H59D 109.0 . . ?
H59C C59 H59D 107.8 . . ?
O36 C42 C41 117.9(5) . . ?
O37 C42 O36 124.4(5) . . ?
O37 C42 C41 117.7(5) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C12 111.4(4) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
N4 C20 C21 113.5(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N9 C51 H51A 109.1 . . ?
N9 C51 H51B 109.1 . . ?
N9 C51 C52 112.7(4) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
N5 C22 H22A 109.2 . . ?
N5 C22 H22B 109.2 . . ?
N5 C22 C23 112.0(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N2 C3 C2 112.1(5) . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N6 C23 C22 113.6(5) . . ?
N6 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
N3 C18 C19 111.0(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N10 C47 H47A 109.2 . . ?
N10 C47 H47B 109.2 . . ?
N10 C47 C48 112.0(4) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C4 112.0(4) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
O12 C17 C16 117.4(5) . . ?
O13 C17 O12 125.1(5) . . ?
O13 C17 C16 117.5(5) . . ?
O6 C7 C6 118.2(5) . . ?
O7 C7 O6 124.6(5) . . ?
O7 C7 C6 117.2(5) . . ?
N7 C41 C42 111.0(4) . . ?
N7 C41 H41A 109.4 . . ?
N7 C41 H41B 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N10 C45 C46 112.5(4) . . ?
N10 C45 H45A 109.1 . . ?
N10 C45 H45B 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
O26 C29 C28 118.4(5) . . ?
O27 C29 O26 124.8(5) . . ?
O27 C29 C28 116.8(5) . . ?
O46 C48 C47 117.9(5) . . ?
O47 C48 O46 124.7(6) . . ?
O47 C48 C47 117.4(5) . . ?
N5 C26 C27 110.7(4) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N2 C6 C7 113.0(4) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O24 C31 C30 116.8(5) . . ?
O25 C31 O24 125.2(6) . . ?
O25 C31 C30 118.0(5) . . ?
O56 C58 C57 118.6(5) . . ?
O57 C58 O56 124.4(6) . . ?
O57 C58 C57 117.0(5) . . ?
N3 C16 C17 114.2(4) . . ?
N3 C16 H16A 108.7 . . ?
N3 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N11 C57 C58 114.1(5) . . ?
N11 C57 H57A 108.7 . . ?
N11 C57 H57B 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
N6 C30 C31 112.2(4) . . ?
N6 C30 H30C 109.2 . . ?
N6 C30 H30D 109.2 . . ?
C31 C30 H30C 109.2 . . ?
C31 C30 H30D 109.2 . . ?
H30C C30 H30D 107.9 . . ?
O14 C15 C14 117.4(5) . . ?
O15 C15 O14 123.9(6) . . ?
O15 C15 C14 118.8(5) . . ?
O8 C4 C5 117.0(5) . . ?
O9 C4 O8 125.4(5) . . ?
O9 C4 C5 117.5(5) . . ?
O48 C50 C49 117.5(5) . . ?
O49 C50 O48 125.9(5) . . ?
O49 C50 C49 116.6(5) . . ?
O44 C52 C51 118.1(5) . . ?
O45 C52 O44 125.5(5) . . ?
O45 C52 C51 116.4(5) . . ?
N7 C39 H39A 108.8 . . ?
N7 C39 H39B 108.8 . . ?
N7 C39 C40 113.7(5) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
O54 C56 C55 118.0(5) . . ?
O55 C56 O54 124.8(6) . . ?
O55 C56 C55 117.2(5) . . ?
N10 C43 C44 111.2(4) . . ?
N10 C43 H43A 109.4 . . ?
N10 C43 H43B 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N4 C14 C15 112.7(4) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N11 C55 C56 110.8(5) . . ?
N11 C55 H55A 109.5 . . ?
N11 C55 H55B 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O16 C19 C18 117.0(5) . . ?
O17 C19 O16 124.3(6) . . ?
O17 C19 C18 118.7(5) . . ?
N7 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
N7 C34 C33 111.4(5) . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
N3 C12 C13 111.7(5) . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N12 C54 H54A 109.1 . . ?
N12 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C53 C54 N12 112.4(5) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
N11 C53 C54 113.4(5) . . ?
N11 C53 H53A 108.9 . . ?
N11 C53 H53B 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N6 C28 C29 113.3(4) . . ?
N6 C28 H28C 108.9 . . ?
N6 C28 H28D 108.9 . . ?
C29 C28 H28C 108.9 . . ?
C29 C28 H28D 108.9 . . ?
H28C C28 H28D 107.7 . . ?
N9 C49 C50 112.9(4) . . ?
N9 C49 H49A 109.0 . . ?
N9 C49 H49B 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O34 C36 C35 119.4(5) . . ?
O35 C36 O34 125.1(5) . . ?
O35 C36 C35 115.4(5) . . ?
O40 C40 C39 118.1(6) . . ?
O41 C40 O40 124.3(7) . . ?
O41 C40 C39 117.5(6) . . ?
O18 C21 C20 117.8(5) . . ?
O19 C21 O18 125.7(6) . . ?
O19 C21 C20 116.5(6) . . ?
N8 C33 C34 112.0(4) . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N8 C35 C36 112.0(5) . . ?
N8 C35 H35A 109.2 . . ?
N8 C35 H35B 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O38 C38 C37 118.3(5) . . ?
O39 C38 O38 124.4(7) . . ?
O39 C38 C37 117.3(6) . . ?
N8 C37 C38 111.0(5) . . ?
N8 C37 H37A 109.4 . . ?
N8 C37 H37B 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
H15A N15 H15B 109.4 . . ?
H15A N15 H15C 109.4 . . ?
H15A N15 H15D 109.5 . . ?
H15B N15 H15C 109.5 . . ?
H15B N15 H15D 109.5 . . ?
H15C N15 H15D 109.5 . . ?
H19A N19 H19B 109.4 . . ?
H19A N19 H19C 109.4 . . ?
H19A N19 H19D 109.5 . . ?
H19B N19 H19C 109.4 . . ?
H19B N19 H19D 109.5 . . ?
H19C N19 H19D 109.5 . . ?
H18C N18 H18D 109.5 . . ?
H18C N18 H18E 109.4 . . ?
H18D N18 H18E 109.5 . . ?
H13C N13 H13D 109.5 . . ?
H13C N13 H13E 109.4 . . ?
H13D N13 H13E 109.5 . . ?
H17A N17 H17B 109.5 . . ?
H17A N17 H17C 109.5 . . ?
H17B N17 H17C 109.5 . . ?
H14C N14 H14D 109.5 . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.4 . . ?
H21B N21 H21C 109.5 . . ?
H16C N16 H16D 109.5 . . ?
H22C N22 H22D 109.5 . . ?
H22C N22 H22E 109.5 . . ?
H22C N22 H22F 109.5 . . ?
H22D N22 H22E 109.4 . . ?
H22D N22 H22F 109.4 . . ?
H22E N22 H22F 109.4 . . ?
H20C N20 H20D 109.5 . . ?
H20C N20 H20E 109.4 . . ?
H20C N20 H20F 109.5 . . ?
H20D N20 H20E 109.5 . . ?
H20D N20 H20F 109.5 . . ?
H20E N20 H20F 109.5 . . ?
H6WA O6W H6WB 104.3 . . ?
H8WA O8W H8WB 104.6 . . ?
H2WA O2W H2WB 109.6 . . ?
H12C O12W H12D 104.4 . . ?
H11A O11W H11B 104.5 . . ?
H1WA O1W H1WB 104.5 . . ?
H17D O17W H17E 109.6 . . ?
H13F O13W H13G 104.5 . . ?
H15E O15W H15F 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
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
La1 O21 2.695(3) . ?
La1 O1 2.549(3) . ?
La1 O20 2.664(4) . ?
La1 O4 2.546(3) . ?
La1 O2 2.548(3) . ?
La1 O10 2.562(3) . ?
La1 O8 2.549(4) . ?
La1 O6 2.593(3) . ?
La1 N2 2.764(4) . ?
La1 N1 2.754(4) . ?
La1 C27 3.034(5) . ?
La1 C1 2.966(5) . ?
La3 O21 2.556(4) . ?
La3 O22 2.587(3) . ?
La3 O29 2.560(4) . ?
La3 O26 2.484(4) . ?
La3 O30 2.511(4) . ?
La3 O24 2.513(4) . ?
La3 O28 2.516(4) . ?
La3 N5 2.757(4) . ?
La3 N6 2.801(4) . ?
La4 O31 2.576(3) . ?
La4 O52 2.754(4) . ?
La4 O53 2.616(4) . ?
La4 O32 2.537(3) . ?
La4 O40 2.530(4) . ?
La4 O36 2.563(4) . ?
La4 O34 2.551(4) . ?
La4 O38 2.558(4) . ?
La4 N7 2.777(4) . ?
La4 N8 2.756(4) . ?
La4 C32 2.964(5) . ?
La4 C60 3.045(6) . ?
La2 O22 2.738(3) . ?
La2 O1 2.588(4) . ?
La2 O3 2.542(4) . ?
La2 O23 2.583(3) . ?
La2 O14 2.564(4) . ?
La2 O12 2.531(4) . ?
La2 O18 2.535(4) . ?
La2 O16 2.562(4) . ?
La2 N3 2.765(4) . ?
La2 C1 2.964(5) . ?
La2 N4 2.782(4) . ?
La2 C25 3.007(5) . ?
La5 O31 2.558(3) . ?
La5 O51 2.722(4) . ?
La5 O33 2.543(3) . ?
La5 O44 2.594(4) . ?
La5 O42 2.561(4) . ?
La5 O48 2.539(4) . ?
La5 O50 2.652(4) . ?
La5 O46 2.556(4) . ?
La5 N9 2.750(4) . ?
La5 N10 2.744(4) . ?
La5 C32 2.961(5) . ?
La5 C62 3.038(5) . ?
La6 O51 2.562(4) . ?
La6 O52 2.569(4) . ?
La6 O59 2.491(4) . ?
La6 O60 2.557(4) . ?
La6 O56 2.485(4) . ?
La6 O54 2.486(4) . ?
La6 N12 2.763(4) . ?
La6 O58 2.505(4) . ?
La6 N11 2.823(5) . ?
O21 C27 1.291(6) . ?
O31 C32 1.309(6) . ?
O22 C25 1.276(6) . ?
O1 C1 1.315(6) . ?
O51 C62 1.266(6) . ?
O20 C27 1.233(6) . ?
O52 C60 1.279(6) . ?
O53 C60 1.248(6) . ?
O32 C32 1.271(6) . ?
O4 C9 1.265(6) . ?
O2 C1 1.282(6) . ?
O10 C11 1.260(6) . ?
O33 C32 1.276(6) . ?
O29 H29A 0.9041 . ?
O29 H29B 0.9042 . ?
O44 C52 1.257(6) . ?
O42 C46 1.258(6) . ?
O3 C1 1.275(6) . ?
O23 C25 1.248(6) . ?
O14 C15 1.265(6) . ?
O40 C40 1.256(8) . ?
O26 C29 1.262(6) . ?
O12 C17 1.273(6) . ?
O48 C50 1.261(6) . ?
O18 C21 1.256(7) . ?
O30 H30A 0.99(2) . ?
O30 H30B 0.989(19) . ?
O50 C62 1.246(6) . ?
O5 C9 1.240(6) . ?
O36 C42 1.257(6) . ?
O8 C4 1.273(7) . ?
O59 H59A 0.80(7) . ?
O59 H59B 0.79(7) . ?
O60 H60A 1.0028 . ?
O60 H60B 0.9979 . ?
O34 C36 1.259(7) . ?
O56 C58 1.266(7) . ?
O6 C7 1.273(6) . ?
O38 C38 1.265(7) . ?
O46 C48 1.275(6) . ?
O24 C31 1.274(6) . ?
O16 C19 1.272(6) . ?
O45 C52 1.248(6) . ?
N7 C41 1.471(7) . ?
N7 C39 1.482(7) . ?
N7 C34 1.477(7) . ?
O7 C7 1.262(7) . ?
O28 H28A 1.0497 . ?
O28 H28B 1.0513 . ?
O54 C56 1.263(7) . ?
N9 C44 1.491(6) . ?
N9 C51 1.474(7) . ?
N9 C49 1.474(7) . ?
N10 C47 1.482(7) . ?
N10 C45 1.462(7) . ?
N10 C43 1.474(7) . ?
N2 C10 1.476(6) . ?
N2 C3 1.472(7) . ?
N2 C6 1.459(7) . ?
O11 C11 1.259(6) . ?
N12 C61 1.490(7) . ?
N12 C59 1.483(7) . ?
N12 C54 1.497(7) . ?
O15 C15 1.244(7) . ?
O27 C29 1.252(7) . ?
O58 H58A 1.0081 . ?
O58 H58B 1.0069 . ?
O25 C31 1.231(7) . ?
O37 C42 1.249(7) . ?
N1 C8 1.478(6) . ?
N1 C2 1.490(6) . ?
N1 C5 1.475(6) . ?
O49 C50 1.241(7) . ?
O13 C17 1.240(7) . ?
O43 C46 1.247(6) . ?
O17 C19 1.250(7) . ?
N5 C24 1.469(7) . ?
N5 C22 1.491(6) . ?
N5 C26 1.490(7) . ?
N8 C33 1.485(7) . ?
N8 C35 1.492(7) . ?
N8 C37 1.470(8) . ?
O57 C58 1.244(7) . ?
N3 C18 1.471(7) . ?
N3 C16 1.472(7) . ?
N3 C12 1.481(7) . ?
N6 C23 1.500(7) . ?
N6 C30 1.473(7) . ?
N6 C28 1.472(7) . ?
O47 C48 1.245(7) . ?
O9 C4 1.255(7) . ?
C27 C26 1.518(7) . ?
N4 C13 1.490(7) . ?
N4 C20 1.477(7) . ?
N4 C14 1.481(7) . ?
O19 C21 1.243(7) . ?
C9 C8 1.512(7) . ?
C62 C61 1.509(7) . ?
N11 C57 1.468(7) . ?
N11 C55 1.497(7) . ?
N11 C53 1.483(7) . ?
O35 C36 1.255(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(7) . ?
C46 C45 1.529(7) . ?
O55 C56 1.252(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.521(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(8) . ?
C25 C24 1.516(7) . ?
C60 C59 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C42 C41 1.534(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.507(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.517(7) . ?
C17 C16 1.523(8) . ?
C7 C6 1.516(7) . ?
O39 C38 1.253(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C29 C28 1.536(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C31 C30 1.517(8) . ?
C58 C57 1.515(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C15 C14 1.519(8) . ?
C50 C49 1.521(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.509(9) . ?
C56 C55 1.521(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.505(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.495(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C36 C35 1.511(8) . ?
C40 O41 1.233(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 C37 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N15 H15A 0.9099 . ?
N15 H15B 0.9097 . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9298 . ?
N19 H19A 0.9105 . ?
N19 H19B 0.9106 . ?
N19 H19C 0.9105 . ?
N19 H19D 0.9295 . ?
N18 H18C 0.9104 . ?
N18 H18D 0.9100 . ?
N18 H18E 0.9302 . ?
N13 H13C 0.9103 . ?
N13 H13D 0.9097 . ?
N13 H13E 0.9298 . ?
N17 H17A 0.9099 . ?
N17 H17B 0.9095 . ?
N17 H17C 0.9304 . ?
N14 H14C 0.9099 . ?
N14 H14D 0.9304 . ?
N21 H21A 0.9102 . ?
N21 H21B 0.9100 . ?
N21 H21C 0.9302 . ?
N16 H16C 0.9098 . ?
N16 H16D 0.9297 . ?
N22 H22C 0.9101 . ?
N22 H22D 0.9101 . ?
N22 H22E 0.9105 . ?
N22 H22F 0.9302 . ?
N20 H20C 0.9101 . ?
N20 H20D 0.9099 . ?
N20 H20E 0.9100 . ?
N20 H20F 0.9301 . ?
O7W H7W 0.8690 . ?
O5W H5W 0.8715 . ?
O16W H16W 0.8711 . ?
O9W H9W 0.8705 . ?
O10W H10W 0.8699 . ?
O6W H6WA 0.8694 . ?
O6W H6WB 0.8700 . ?
O8W H8WA 0.8695 . ?
O8W H8WB 0.8700 . ?
O2W H2WA 0.8691 . ?
O2W H2WB 0.8699 . ?
O12W H12C 0.8716 . ?
O12W H12D 0.8702 . ?
O11W H11A 0.8700 . ?
O11W H11B 0.8691 . ?
O1W H1WA 0.8696 . ?
O1W H1WB 0.8706 . ?
O17W H17D 0.8700 . ?
O17W H17E 0.8693 . ?
O13W H13F 0.8705 . ?
O13W H13G 0.8698 . ?
O4W H4W 0.8696 . ?
O15W H15E 0.8690 . ?
O15W H15F 0.8702 . ?
O3W H3WA 0.8687 . ?
O3W H3WB 0.8698 . ?
O14W H14W 0.8699 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O21 C27 O20 -7.9(5) . . . . ?
La1 O21 C27 C26 170.7(4) . . . . ?
La1 O1 C1 La2 -164.39(17) . . . . ?
La1 O1 C1 O2 3.6(5) . . . . ?
La1 O1 C1 O3 -173.8(4) . . . . ?
La1 O20 C27 O21 8.0(5) . . . . ?
La1 O20 C27 C26 -170.5(5) . . . . ?
La1 O4 C9 O5 -157.3(4) . . . . ?
La1 O4 C9 C8 19.9(6) . . . . ?
La1 O2 C1 La2 74(2) . . . . ?
La1 O2 C1 O1 -3.6(5) . . . . ?
La1 O2 C1 O3 173.6(5) . . . . ?
La1 O10 C11 O11 -171.3(4) . . . . ?
La1 O10 C11 C10 7.3(6) . . . . ?
La1 O8 C4 O9 -144.8(5) . . . . ?
La1 O8 C4 C5 32.2(7) . . . . ?
La1 O6 C7 O7 -144.2(5) . . . . ?
La1 O6 C7 C6 34.1(6) . . . . ?
La1 N2 C10 C11 -37.0(5) . . . . ?
La1 N2 C3 C2 -44.0(5) . . . . ?
La1 N2 C6 C7 -45.3(5) . . . . ?
La1 N1 C8 C9 -32.9(5) . . . . ?
La1 N1 C2 C3 -44.8(5) . . . . ?
La1 N1 C5 C4 -47.1(5) . . . . ?
La3 O21 C27 La1 158.8(3) . . . . ?
La3 O21 C27 O20 150.9(4) . . . . ?
La3 O21 C27 C26 -30.5(6) . . . . ?
La3 O22 C25 La2 -164.5(3) . . . . ?
La3 O22 C25 O23 -155.7(4) . . . . ?
La3 O22 C25 C24 27.3(6) . . . . ?
La3 O26 C29 O27 170.7(4) . . . . ?
La3 O26 C29 C28 -7.6(7) . . . . ?
La3 O24 C31 O25 -154.1(5) . . . . ?
La3 O24 C31 C30 23.5(6) . . . . ?
La3 N5 C24 C25 33.0(6) . . . . ?
La3 N5 C22 C23 -41.0(6) . . . . ?
La3 N5 C26 C27 -45.7(5) . . . . ?
La3 N6 C23 C22 -48.2(5) . . . . ?
La3 N6 C30 C31 -36.0(5) . . . . ?
La3 N6 C28 C29 28.0(5) . . . . ?
La4 O31 C32 La5 164.67(18) . . . . ?
La4 O31 C32 O32 -6.0(5) . . . . ?
La4 O31 C32 O33 174.4(4) . . . . ?
La4 O52 C60 O53 6.7(5) . . . . ?
La4 O52 C60 C59 -169.3(4) . . . . ?
La4 O53 C60 O52 -7.1(5) . . . . ?
La4 O53 C60 C59 168.8(4) . . . . ?
La4 O32 C32 O31 6.1(5) . . . . ?
La4 O32 C32 O33 -174.3(5) . . . . ?
La4 O40 C40 C39 -16.2(12) . . . . ?
La4 O40 C40 O41 159.6(7) . . . . ?
La4 O36 C42 O37 152.9(5) . . . . ?
La4 O36 C42 C41 -27.5(7) . . . . ?
La4 O34 C36 O35 156.4(4) . . . . ?
La4 O34 C36 C35 -20.1(7) . . . . ?
La4 O38 C38 O39 155.6(6) . . . . ?
La4 O38 C38 C37 -22.9(8) . . . . ?
La4 N7 C41 C42 47.3(5) . . . . ?
La4 N7 C39 C40 29.9(7) . . . . ?
La4 N7 C34 C33 42.6(5) . . . . ?
La4 N8 C33 C34 45.2(6) . . . . ?
La4 N8 C35 C36 32.2(5) . . . . ?
La4 N8 C37 C38 50.1(5) . . . . ?
La2 O22 C25 O23 8.8(5) . . . . ?
La2 O22 C25 C24 -168.1(5) . . . . ?
La2 O1 C1 La1 164.39(17) . . . . ?
La2 O1 C1 O2 167.9(4) . . . . ?
La2 O1 C1 O3 -9.4(5) . . . . ?
La2 O3 C1 O1 9.6(5) . . . . ?
La2 O3 C1 O2 -167.5(4) . . . . ?
La2 O23 C25 O22 -9.4(6) . . . . ?
La2 O23 C25 C24 167.5(4) . . . . ?
La2 O14 C15 O15 151.0(5) . . . . ?
La2 O14 C15 C14 -27.5(6) . . . . ?
La2 O12 C17 O13 149.3(4) . . . . ?
La2 O12 C17 C16 -29.6(6) . . . . ?
La2 O18 C21 O19 158.2(5) . . . . ?
La2 O18 C21 C20 -19.1(8) . . . . ?
La2 O16 C19 O17 159.2(5) . . . . ?
La2 O16 C19 C18 -20.2(6) . . . . ?
La2 N3 C18 C19 52.3(5) . . . . ?
La2 N3 C16 C17 27.4(5) . . . . ?
La2 N3 C12 C13 46.0(5) . . . . ?
La2 N4 C13 C12 43.4(6) . . . . ?
La2 N4 C20 C21 29.6(6) . . . . ?
La2 N4 C14 C15 47.2(5) . . . . ?
La2 C25 C24 N5 -149.4(17) . . . . ?
La5 O31 C32 La4 -164.67(18) . . . . ?
La5 O31 C32 O32 -170.6(4) . . . . ?
La5 O31 C32 O33 9.7(5) . . . . ?
La5 O51 C62 O50 -7.8(6) . . . . ?
La5 O51 C62 C61 169.5(4) . . . . ?
La5 O33 C32 O31 -9.8(5) . . . . ?
La5 O33 C32 O32 170.6(5) . . . . ?
La5 O44 C52 O45 -144.0(5) . . . . ?
La5 O44 C52 C51 34.3(6) . . . . ?
La5 O42 C46 O43 -169.9(4) . . . . ?
La5 O42 C46 C45 6.7(7) . . . . ?
La5 O48 C50 O49 -166.0(4) . . . . ?
La5 O48 C50 C49 13.4(7) . . . . ?
La5 O50 C62 O51 8.0(6) . . . . ?
La5 O50 C62 C61 -169.2(5) . . . . ?
La5 O46 C48 O47 -141.5(5) . . . . ?
La5 O46 C48 C47 36.5(6) . . . . ?
La5 N9 C44 C43 -43.2(5) . . . . ?
La5 N9 C51 C52 -45.4(4) . . . . ?
La5 N9 C49 C50 -33.7(5) . . . . ?
La5 N10 C47 C48 -45.9(5) . . . . ?
La5 N10 C45 C46 -37.2(5) . . . . ?
La5 N10 C43 C44 -44.4(5) . . . . ?
La6 O51 C62 La5 163.0(3) . . . . ?
La6 O51 C62 O50 155.2(4) . . . . ?
La6 O51 C62 C61 -27.4(6) . . . . ?
La6 O52 C60 La4 -159.4(3) . . . . ?
La6 O52 C60 O53 -152.7(4) . . . . ?
La6 O52 C60 C59 31.4(6) . . . . ?
La6 O56 C58 O57 169.8(4) . . . . ?
La6 O56 C58 C57 -10.3(7) . . . . ?
La6 O54 C56 O55 -150.8(5) . . . . ?
La6 O54 C56 C55 28.9(7) . . . . ?
La6 N12 C61 C62 -43.7(5) . . . . ?
La6 N12 C59 C60 35.2(5) . . . . ?
La6 N12 C54 C53 -39.8(6) . . . . ?
La6 N11 C57 C58 27.6(5) . . . . ?
La6 N11 C55 C56 -35.4(5) . . . . ?
La6 N11 C53 C54 -49.3(5) . . . . ?
O21 C27 C26 N5 54.0(6) . . . . ?
O22 C25 C24 N5 -42.1(7) . . . . ?
O51 C62 C61 N12 50.9(7) . . . . ?
O20 C27 C26 N5 -127.4(5) . . . . ?
O52 C60 C59 N12 -46.5(7) . . . . ?
O53 C60 C59 N12 137.4(5) . . . . ?
O4 C9 C8 N1 12.3(6) . . . . ?
O42 C46 C45 N10 23.1(7) . . . . ?
O23 C25 C24 N5 140.8(5) . . . . ?
O14 C15 C14 N4 -18.8(7) . . . . ?
O26 C29 C28 N6 -17.0(7) . . . . ?
O12 C17 C16 N3 -2.7(7) . . . . ?
O48 C50 C49 N9 16.8(7) . . . . ?
O50 C62 C61 N12 -131.7(5) . . . . ?
O5 C9 C8 N1 -170.3(4) . . . . ?
O36 C42 C41 N7 -18.7(7) . . . . ?
O34 C36 C35 N8 -11.5(7) . . . . ?
O56 C58 C57 N11 -15.4(8) . . . . ?
O6 C7 C6 N2 11.9(7) . . . . ?
O38 C38 C37 N8 -23.4(8) . . . . ?
O24 C31 C30 N6 13.5(7) . . . . ?
N7 C39 C40 O40 -12.8(11) . . . . ?
N7 C39 C40 O41 171.1(8) . . . . ?
N7 C34 C33 N8 -59.9(6) . . . . ?
O7 C7 C6 N2 -169.7(5) . . . . ?
O54 C56 C55 N11 10.6(8) . . . . ?
N9 C44 C43 N10 59.4(6) . . . . ?
N9 C51 C52 O44 11.8(7) . . . . ?
N9 C51 C52 O45 -169.7(5) . . . . ?
N10 C47 C48 O46 11.1(7) . . . . ?
N10 C47 C48 O47 -170.8(5) . . . . ?
N2 C10 C11 O10 22.8(7) . . . . ?
N2 C10 C11 O11 -158.5(5) . . . . ?
N12 C54 C53 N11 63.0(6) . . . . ?
O15 C15 C14 N4 162.5(5) . . . . ?
O27 C29 C28 N6 164.6(5) . . . . ?
O25 C31 C30 N6 -168.7(5) . . . . ?
O37 C42 C41 N7 161.0(5) . . . . ?
N1 C2 C3 N2 61.0(6) . . . . ?
N1 C5 C4 O8 15.3(7) . . . . ?
N1 C5 C4 O9 -167.5(5) . . . . ?
O49 C50 C49 N9 -163.7(5) . . . . ?
O13 C17 C16 N3 178.3(5) . . . . ?
O43 C46 C45 N10 -160.0(5) . . . . ?
N5 C22 C23 N6 63.0(6) . . . . ?
O57 C58 C57 N11 164.5(5) . . . . ?
N3 C18 C19 O16 -26.9(7) . . . . ?
N3 C18 C19 O17 153.6(5) . . . . ?
N4 C13 C12 N3 -61.2(6) . . . . ?
N4 C20 C21 O18 -10.9(8) . . . . ?
N4 C20 C21 O19 171.6(5) . . . . ?
O35 C36 C35 N8 171.7(5) . . . . ?
C8 N1 C2 C3 79.0(5) . . . . ?
C8 N1 C5 C4 -164.6(4) . . . . ?
C10 N2 C3 C2 79.2(5) . . . . ?
C10 N2 C6 C7 -162.8(4) . . . . ?
O55 C56 C55 N11 -169.6(6) . . . . ?
C44 N9 C51 C52 75.4(5) . . . . ?
C44 N9 C49 C50 -159.4(4) . . . . ?
C2 N1 C8 C9 -157.9(4) . . . . ?
C2 N1 C5 C4 72.9(6) . . . . ?
C24 N5 C22 C23 -163.7(5) . . . . ?
C24 N5 C26 C27 72.1(5) . . . . ?
C61 N12 C59 C60 -79.8(5) . . . . ?
C61 N12 C54 C53 78.4(6) . . . . ?
C59 N12 C61 C62 73.2(6) . . . . ?
C59 N12 C54 C53 -161.3(5) . . . . ?
C13 N4 C20 C21 155.3(5) . . . . ?
C13 N4 C14 C15 -72.6(6) . . . . ?
C20 N4 C13 C12 -81.1(6) . . . . ?
C20 N4 C14 C15 164.9(5) . . . . ?
C51 N9 C44 C43 -157.8(4) . . . . ?
C51 N9 C49 C50 79.6(5) . . . . ?
C22 N5 C24 C25 157.2(5) . . . . ?
C22 N5 C26 C27 -167.6(4) . . . . ?
C3 N2 C10 C11 -161.5(4) . . . . ?
C3 N2 C6 C7 75.4(5) . . . . ?
C23 N6 C30 C31 80.8(5) . . . . ?
C23 N6 C28 C29 -91.7(5) . . . . ?
C18 N3 C16 C17 -84.7(6) . . . . ?
C18 N3 C12 C13 159.2(5) . . . . ?
C47 N10 C45 C46 74.6(5) . . . . ?
C47 N10 C43 C44 -158.4(4) . . . . ?
C5 N1 C8 C9 79.9(5) . . . . ?
C5 N1 C2 C3 -158.8(4) . . . . ?
O39 C38 C37 N8 158.0(6) . . . . ?
C41 N7 C39 C40 -83.4(7) . . . . ?
C41 N7 C34 C33 158.1(4) . . . . ?
C45 N10 C47 C48 -162.9(4) . . . . ?
C45 N10 C43 C44 80.8(5) . . . . ?
C26 N5 C24 C25 -82.3(6) . . . . ?
C26 N5 C22 C23 77.1(6) . . . . ?
C6 N2 C10 C11 76.4(5) . . . . ?
C6 N2 C3 C2 -159.1(4) . . . . ?
C16 N3 C18 C19 169.5(4) . . . . ?
C16 N3 C12 C13 -78.2(6) . . . . ?
C57 N11 C55 C56 -155.1(5) . . . . ?
C57 N11 C53 C54 72.6(6) . . . . ?
C30 N6 C23 C22 -165.5(5) . . . . ?
C30 N6 C28 C29 149.1(5) . . . . ?
C39 N7 C41 C42 164.8(5) . . . . ?
C39 N7 C34 C33 -81.5(6) . . . . ?
C43 N10 C47 C48 75.2(6) . . . . ?
C43 N10 C45 C46 -164.2(4) . . . . ?
C14 N4 C13 C12 156.8(5) . . . . ?
C14 N4 C20 C21 -83.0(6) . . . . ?
C55 N11 C57 C58 146.2(5) . . . . ?
C55 N11 C53 C54 -165.0(5) . . . . ?
C34 N7 C41 C42 -74.2(6) . . . . ?
C34 N7 C39 C40 155.8(6) . . . . ?
C12 N3 C18 C19 -67.6(6) . . . . ?
C12 N3 C16 C17 153.0(5) . . . . ?
C54 N12 C61 C62 -166.0(5) . . . . ?
C54 N12 C59 C60 158.9(5) . . . . ?
C53 N11 C57 C58 -93.6(6) . . . . ?
C53 N11 C55 C56 80.7(6) . . . . ?
C28 N6 C23 C22 72.7(6) . . . . ?
C28 N6 C30 C31 -157.9(4) . . . . ?
C49 N9 C44 C43 81.0(5) . . . . ?
C49 N9 C51 C52 -163.5(4) . . . . ?
C33 N8 C35 C36 157.8(5) . . . . ?
C33 N8 C37 C38 -70.8(6) . . . . ?
C35 N8 C33 C34 -79.1(6) . . . . ?
C35 N8 C37 C38 167.7(5) . . . . ?
C37 N8 C33 C34 159.9(5) . . . . ?
C37 N8 C35 C36 -80.3(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.147 0.135 0.320 7.2 0.0 '7 H2O'
2 0.375 0.693 0.761 283.6 76.0 '7 H2O'
3 0.200 0.036 0.623 8.5 2.5 '1 ?'
4 0.625 0.307 0.239 283.6 75.7 '7 H2O'
5 0.800 0.964 0.377 8.5 2.0 '1 ?'
6 0.853 0.865 0.680 7.2 0.0 '0.5 ?'
