#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202719.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_7202719
loop_
_publ_author_name
'Hendrik Bußkamp'
'Glen B. Deacon'
'Matthias Hilder'
'Peter C. Junk'
'Ulrich H. Kynast'
'Winnie W. Lee'
'David R. Turner'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C78 H74 La3 N2 O20'
_chemical_formula_sum            'C78 H74 La3 N2 O20'
_chemical_formula_weight         1779.15
_chemical_name_common            (La3(2-MeBA)9(DMF)2)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.962(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4745(1)
_cell_length_b                   21.8201(2)
_cell_length_c                   22.9482(2)
_cell_measurement_temperature    123(2)
_cell_volume                     7411.50(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43039
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         16965
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+23.0052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                13926
_reflns_number_total             16965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           hb11dmf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7202719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.267534(17) 0.813056(11) 1.157710(10) 0.02107(6) Uani 1 1 d . . .
O1 O 0.1302(3) 0.88396(16) 1.12988(16) 0.0454(10) Uani 1 1 d . . .
N1 N 0.4303(3) 0.99294(18) 1.2236(2) 0.0406(11) Uani 1 1 d . . .
C1 C 0.0849(3) 0.85586(19) 1.15796(19) 0.0292(11) Uani 1 1 d . . .
La2 La 0.243205(15) 0.749811(11) 0.987356(10) 0.01591(6) Uani 1 1 d . . .
O2 O 0.1240(2) 0.81913(13) 1.20129(12) 0.0227(6) Uani 1 1 d . . .
N2 N 0.0616(4) 0.49578(18) 0.78679(18) 0.0413(11) Uani 1 1 d . . .
C2 C -0.0159(4) 0.8636(2) 1.1397(2) 0.0362(12) Uani 1 1 d . . .
La3 La 0.179891(17) 0.694250(10) 0.814435(10) 0.01935(6) Uani 1 1 d . . .
O3 O 0.4353(2) 0.79110(17) 1.17143(15) 0.0390(8) Uani 1 1 d . . .
C3 C -0.0613(4) 0.8449(2) 1.1806(2) 0.0403(12) Uani 1 1 d . . .
H3 H -0.0284 0.8264 1.2180 0.048 Uiso 1 1 calc R . .
O4 O 0.34441(18) 0.74110(13) 1.09501(12) 0.0216(6) Uani 1 1 d . . .
C4 C -0.1539(4) 0.8527(3) 1.1679(3) 0.0608(18) Uani 1 1 d . . .
H4 H -0.1835 0.8408 1.1970 0.073 Uiso 1 1 calc R . .
O5 O 0.2550(2) 0.85342(13) 1.05052(13) 0.0247(7) Uani 1 1 d . . .
C5 C -0.2021(5) 0.8773(4) 1.1137(4) 0.082(2) Uani 1 1 d . . .
H5 H -0.2654 0.8834 1.1050 0.099 Uiso 1 1 calc R . .
O6 O 0.3093(2) 0.85486(15) 0.97258(15) 0.0382(9) Uani 1 1 d . . .
C6 C -0.1583(6) 0.8933(4) 1.0716(4) 0.087(3) Uani 1 1 d . . .
H6 H -0.1930 0.9092 1.0335 0.105 Uiso 1 1 calc R . .
O7 O 0.15999(19) 0.75150(13) 1.07715(13) 0.0252(6) Uani 1 1 d . . .
C7 C -0.0643(5) 0.8870(3) 1.0826(3) 0.0592(18) Uani 1 1 d . . .
O8 O 0.0760(2) 0.73726(16) 0.98344(13) 0.0336(8) Uani 1 1 d . . .
C8 C -0.0217(6) 0.9044(3) 1.0333(3) 0.079(2) Uani 1 1 d . . .
H8A H 0.0163 0.9408 1.0461 0.119 Uiso 1 1 calc R . .
H8B H -0.0693 0.9134 0.9955 0.119 Uiso 1 1 calc R . .
H8C H 0.0154 0.8703 1.0264 0.119 Uiso 1 1 calc R . .
C9 C 0.4218(3) 0.7481(2) 1.13343(19) 0.0261(9) Uani 1 1 d . . .
O9B O 0.2471(3) 0.63495(14) 1.01035(14) 0.0391(8) Uani 1 1 d . . .
O10 O 0.1699(2) 0.65628(13) 0.91543(12) 0.0243(6) Uani 1 1 d . . .
C10 C 0.4936(3) 0.7025(2) 1.1332(2) 0.0323(11) Uani 1 1 d . . .
O11 O 0.14186(18) 0.78191(13) 0.88521(12) 0.0200(6) Uani 1 1 d . . .
C11 C 0.4666(4) 0.6466(2) 1.1044(2) 0.0382(12) Uani 1 1 d . . .
H11 H 0.4041 0.6389 1.0859 0.046 Uiso 1 1 calc R . .
O12 O 0.02982(19) 0.74366(14) 0.81149(13) 0.0279(7) Uani 1 1 d . . .
C12 C 0.5297(5) 0.6018(3) 1.1024(3) 0.0630(19) Uani 1 1 d . . .
H12 H 0.5105 0.5636 1.0830 0.076 Uiso 1 1 calc R . .
O13 O 0.4072(2) 0.73502(16) 0.98634(14) 0.0350(8) Uani 1 1 d . . .
C13 C 0.6206(5) 0.6134(4) 1.1288(3) 0.077(3) Uani 1 1 d . . .
H13 H 0.6643 0.5835 1.1268 0.093 Uiso 1 1 calc R . .
O14 O 0.31334(19) 0.73636(14) 0.89412(13) 0.0245(6) Uani 1 1 d . . .
C14 C 0.6471(4) 0.6675(4) 1.1575(3) 0.071(2) Uani 1 1 d . . .
H14 H 0.7098 0.6744 1.1759 0.085 Uiso 1 1 calc R . .
O15 O 0.2927(2) 0.60751(14) 0.83661(15) 0.0366(8) Uani 1 1 d . . .
C15 C 0.5858(3) 0.7140(3) 1.1611(2) 0.0487(16) Uani 1 1 d . . .
O16 O 0.3236(2) 0.67190(13) 0.77201(12) 0.0227(6) Uani 1 1 d . . .
C16 C 0.6210(4) 0.7730(3) 1.1930(3) 0.074(2) Uani 1 1 d . . .
H16A H 0.6023 0.7765 1.2302 0.111 Uiso 1 1 calc R . .
H16B H 0.5965 0.8076 1.1660 0.111 Uiso 1 1 calc R . .
H16C H 0.6871 0.7735 1.2037 0.111 Uiso 1 1 calc R . .
O17 O 0.1985(2) 0.79317(13) 0.77003(13) 0.0280(7) Uani 1 1 d . . .
C17 C 0.3023(3) 0.8787(2) 1.0201(2) 0.0274(10) Uani 1 1 d . . .
O18 O 0.2761(2) 0.79079(14) 0.70218(13) 0.0282(7) Uani 1 1 d . . .
C18 C 0.3475(4) 0.9388(2) 1.0414(2) 0.0387(13) Uani 1 1 d . . .
O19 O 0.3401(3) 0.91470(15) 1.18038(15) 0.0455(10) Uani 1 1 d . . .
C19 C 0.2934(5) 0.9869(2) 1.0534(2) 0.0574(19) Uani 1 1 d . . .
H19 H 0.2309 0.9811 1.0488 0.069 Uiso 1 1 calc R . .
O20 O 0.0892(3) 0.59791(14) 0.79045(15) 0.0388(9) Uani 1 1 d . . .
C20 C 0.3360(7) 1.0435(3) 1.0723(3) 0.079(3) Uani 1 1 d . . .
H20 H 0.3013 1.0772 1.0791 0.095 Uiso 1 1 calc R . .
C21 C 0.4272(8) 1.0507(4) 1.0811(3) 0.094(3) Uani 1 1 d . . .
H21 H 0.4551 1.0890 1.0944 0.112 Uiso 1 1 calc R . .
C22 C 0.4784(6) 1.0026(4) 1.0708(3) 0.083(3) Uani 1 1 d . . .
H22 H 0.5415 1.0081 1.0778 0.100 Uiso 1 1 calc R . .
C23 C 0.4394(4) 0.9456(3) 1.0502(3) 0.0513(16) Uani 1 1 d . . .
C24 C 0.4960(5) 0.8960(4) 1.0424(3) 0.078(2) Uani 1 1 d . . .
H24A H 0.4917 0.8620 1.0694 0.118 Uiso 1 1 calc R . .
H24B H 0.5588 0.9100 1.0525 0.118 Uiso 1 1 calc R . .
H24C H 0.4762 0.8820 1.0000 0.118 Uiso 1 1 calc R . .
C25 C 0.0840(3) 0.73915(19) 1.03907(19) 0.0219(9) Uani 1 1 d . . .
C26 C 0.0055(3) 0.7262(2) 1.0628(2) 0.0286(10) Uani 1 1 d . . .
C27 C 0.0255(3) 0.70827(19) 1.1239(2) 0.0304(10) Uani 1 1 d . . .
H27 H 0.0867 0.7040 1.1476 0.036 Uiso 1 1 calc R . .
C28 C -0.0423(5) 0.6968(2) 1.1500(3) 0.0492(16) Uani 1 1 d . . .
H28 H -0.0283 0.6858 1.1918 0.059 Uiso 1 1 calc R . .
C29 C -0.1316(5) 0.7014(4) 1.1143(4) 0.082(3) Uani 1 1 d . . .
H29 H -0.1792 0.6926 1.1315 0.098 Uiso 1 1 calc R . .
C30 C -0.1511(5) 0.7185(4) 1.0550(4) 0.099(3) Uani 1 1 d . . .
H30 H -0.2126 0.7222 1.0317 0.119 Uiso 1 1 calc R . .
C31 C -0.0839(4) 0.7308(3) 1.0269(3) 0.0617(19) Uani 1 1 d . . .
C32 C -0.1112(4) 0.7495(5) 0.9602(3) 0.099(3) Uani 1 1 d . . .
H32A H -0.0945 0.7924 0.9569 0.149 Uiso 1 1 calc R . .
H32B H -0.1767 0.7448 0.9428 0.149 Uiso 1 1 calc R . .
H32C H -0.0800 0.7235 0.9380 0.149 Uiso 1 1 calc R . .
C33A C 0.1922(3) 0.6201(2) 0.9619(2) 0.0280(10) Uani 1 1 d . . .
C34A C 0.1334(9) 0.5611(7) 0.9551(7) 0.019(4) Uani 0.50 1 d PU A 1
C34B C 0.1617(8) 0.5555(6) 0.9566(5) 0.019(3) Uani 0.50 1 d P A 2
C35A C 0.191(2) 0.5123(16) 0.9813(16) 0.042(7) Uani 0.50 1 d P A 1
H35A H 0.2529 0.5192 1.0013 0.050 Uiso 0.50 1 calc PR A 1
C35B C 0.2183(18) 0.5050(17) 0.9777(14) 0.032(5) Uani 0.50 1 d P A 2
H35B H 0.2812 0.5125 0.9946 0.039 Uiso 0.50 1 calc PR A 2
C36A C 0.1532(11) 0.4516(7) 0.9770(8) 0.041(4) Uani 0.50 1 d PU A 1
H36A H 0.1903 0.4168 0.9907 0.050 Uiso 0.50 1 calc PR A 1
C36B C 0.1897(10) 0.4476(5) 0.9755(5) 0.035(3) Uani 0.50 1 d P A 2
H36B H 0.2312 0.4147 0.9882 0.042 Uiso 0.50 1 calc PR A 2
C37A C 0.0589(13) 0.4462(8) 0.9517(6) 0.046(5) Uani 0.50 1 d P A 1
H37A H 0.0326 0.4067 0.9508 0.055 Uiso 0.50 1 calc PR A 1
C37B C 0.0958(11) 0.4367(9) 0.9537(9) 0.041(5) Uani 0.50 1 d PU A 2
H37B H 0.0724 0.3964 0.9540 0.049 Uiso 0.50 1 calc PR A 2
C38A C 0.0064(19) 0.492(2) 0.9297(18) 0.049(8) Uani 0.50 1 d P A 1
H38A H -0.0565 0.4845 0.9126 0.059 Uiso 0.50 1 calc PR A 1
C38B C 0.0370(17) 0.487(3) 0.9313(19) 0.045(7) Uani 0.50 1 d P A 2
H38B H -0.0261 0.4797 0.9154 0.053 Uiso 0.50 1 calc PR A 2
C39A C 0.0421(8) 0.5559(5) 0.9304(5) 0.025(3) Uani 0.50 1 d PU A 1
C39B C 0.0691(8) 0.5434(5) 0.9322(5) 0.023(3) Uani 0.50 1 d PU A 2
C40A C -0.0180(9) 0.6101(6) 0.9071(7) 0.036(3) Uani 0.50 1 d P A 1
H40D H -0.0117 0.6398 0.9402 0.054 Uiso 0.50 1 calc PR A 1
H40E H -0.0810 0.5964 0.8924 0.054 Uiso 0.50 1 calc PR A 1
H40F H -0.0007 0.6294 0.8736 0.054 Uiso 0.50 1 calc PR A 1
C40B C -0.0007(11) 0.5922(6) 0.9103(8) 0.032(4) Uani 0.50 1 d PU A 2
H40A H -0.0605 0.5755 0.9078 0.048 Uiso 0.50 1 calc PR A 2
H40B H 0.0002 0.6063 0.8699 0.048 Uiso 0.50 1 calc PR A 2
H40C H 0.0125 0.6267 0.9388 0.048 Uiso 0.50 1 calc PR A 2
C41 C 0.0605(3) 0.78396(19) 0.85108(18) 0.0212(9) Uani 1 1 d . . .
C42 C 0.0050(3) 0.8388(2) 0.8567(2) 0.0336(11) Uani 1 1 d . D .
C43 C 0.0521(5) 0.8914(2) 0.8841(2) 0.0489(15) Uani 1 1 d . . .
H43 H 0.1159 0.8898 0.9010 0.059 Uiso 1 1 calc R D .
C44 C 0.0066(7) 0.9453(3) 0.8865(3) 0.078(2) Uani 1 1 d . D .
H44 H 0.0389 0.9813 0.9032 0.093 Uiso 1 1 calc R . .
C45 C -0.0865(7) 0.9459(4) 0.8644(3) 0.092(3) Uani 1 1 d . . .
H45 H -0.1184 0.9826 0.8667 0.110 Uiso 1 1 calc R D .
C46 C -0.1338(5) 0.8944(4) 0.8392(3) 0.080(3) Uani 1 1 d . D .
H46 H -0.1980 0.8958 0.8253 0.096 Uiso 1 1 calc R . .
C47 C -0.0889(4) 0.8395(3) 0.8336(2) 0.0515(16) Uani 1 1 d . . .
C48 C -0.1435(4) 0.7856(4) 0.8045(3) 0.070(2) Uani 1 1 d . D .
H48A H -0.1347 0.7783 0.7645 0.105 Uiso 1 1 calc R . .
H48B H -0.2076 0.7937 0.7996 0.105 Uiso 1 1 calc R . .
H48C H -0.1243 0.7495 0.8304 0.105 Uiso 1 1 calc R . .
C49 C 0.3933(3) 0.74333(19) 0.93083(18) 0.0219(9) Uani 1 1 d . . .
C50 C 0.4674(3) 0.7628(2) 0.9048(2) 0.0288(10) Uani 1 1 d . A .
C51 C 0.4433(3) 0.7835(2) 0.8452(2) 0.0270(10) Uani 1 1 d . . .
H51 H 0.3811 0.7853 0.8228 0.032 Uiso 1 1 calc R A .
C52 C 0.5076(4) 0.8018(2) 0.8175(2) 0.0388(12) Uani 1 1 d . A .
H52 H 0.4901 0.8147 0.7762 0.047 Uiso 1 1 calc R . .
C53 C 0.5969(4) 0.8008(3) 0.8509(3) 0.0600(18) Uani 1 1 d . . .
H53 H 0.6418 0.8130 0.8326 0.072 Uiso 1 1 calc R A .
C54 C 0.6218(4) 0.7823(4) 0.9106(4) 0.089(3) Uani 1 1 d . A .
H54 H 0.6840 0.7828 0.9330 0.106 Uiso 1 1 calc R . .
C55 C 0.5587(4) 0.7628(4) 0.9396(3) 0.068(2) Uani 1 1 d . . .
C56 C 0.5918(4) 0.7419(6) 1.0058(4) 0.132(5) Uani 1 1 d . A .
H56A H 0.6558 0.7524 1.0228 0.197 Uiso 1 1 calc R . .
H56B H 0.5842 0.6975 1.0078 0.197 Uiso 1 1 calc R . .
H56C H 0.5566 0.7625 1.0293 0.197 Uiso 1 1 calc R . .
C57 C 0.3500(3) 0.6320(2) 0.8151(2) 0.0290(10) Uani 1 1 d . . .
C58A C 0.4567(14) 0.6226(8) 0.8421(5) 0.019(3) Uani 0.63(5) 1 d P B 1
C58B C 0.4321(17) 0.6123(9) 0.8393(9) 0.012(4) Uani 0.37(5) 1 d PU B 2
C59A C 0.512(2) 0.6439(16) 0.8100(14) 0.029(6) Uani 0.63(5) 1 d P B 1
H59A H 0.4873 0.6641 0.7721 0.034 Uiso 0.63(5) 1 calc PR B 1
C59B C 0.498(4) 0.633(3) 0.811(2) 0.029(11) Uani 0.37(5) 1 d P B 2
H59B H 0.4798 0.6605 0.7780 0.035 Uiso 0.37(5) 1 calc PR B 2
C60A C 0.6046(11) 0.6362(12) 0.8323(5) 0.038(3) Uani 0.63(5) 1 d P B 1
H60A H 0.6438 0.6520 0.8108 0.045 Uiso 0.63(5) 1 calc PR B 1
C60B C 0.5885(14) 0.6147(14) 0.8299(8) 0.024(5) Uani 0.37(5) 1 d PU B 2
H60B H 0.6281 0.6258 0.8068 0.029 Uiso 0.37(5) 1 calc PR B 2
C61A C 0.6396(17) 0.6044(13) 0.8878(10) 0.049(5) Uani 0.63(5) 1 d P B 1
H61A H 0.7030 0.5986 0.9035 0.059 Uiso 0.63(5) 1 calc PR B 1
C61B C 0.619(2) 0.5811(17) 0.8810(15) 0.036(6) Uani 0.37(5) 1 d P B 2
H61B H 0.6798 0.5681 0.8956 0.043 Uiso 0.37(5) 1 calc PR B 2
C62A C 0.5852(18) 0.5819(10) 0.9188(8) 0.041(5) Uani 0.63(5) 1 d P B 1
H62A H 0.6105 0.5596 0.9553 0.050 Uiso 0.63(5) 1 calc PR B 1
C62B C 0.553(2) 0.5661(17) 0.9121(14) 0.042(7) Uani 0.37(5) 1 d P B 2
H62B H 0.5760 0.5468 0.9507 0.051 Uiso 0.37(5) 1 calc PR B 2
C63A C 0.4904(17) 0.5912(9) 0.8977(8) 0.025(4) Uani 0.63(5) 1 d P B 1
C63B C 0.464(2) 0.5760(17) 0.8930(16) 0.025(5) Uani 0.37(5) 1 d P B 2
C64A C 0.4341(18) 0.5667(12) 0.9376(12) 0.043(5) Uani 0.63(5) 1 d P B 1
H64D H 0.4016 0.6007 0.9496 0.064 Uiso 0.63(5) 1 calc PR B 1
H64E H 0.4741 0.5474 0.9740 0.064 Uiso 0.63(5) 1 calc PR B 1
H64F H 0.3906 0.5365 0.9145 0.064 Uiso 0.63(5) 1 calc PR B 1
C64B C 0.403(3) 0.558(2) 0.930(2) 0.045(8) Uani 0.37(5) 1 d P B 2
H64A H 0.4359 0.5319 0.9640 0.067 Uiso 0.37(5) 1 calc PR B 2
H64B H 0.3503 0.5362 0.9047 0.067 Uiso 0.37(5) 1 calc PR B 2
H64C H 0.3826 0.5953 0.9468 0.067 Uiso 0.37(5) 1 calc PR B 2
C65 C 0.2398(3) 0.81873(19) 0.73694(18) 0.0227(9) Uani 1 1 d . . .
C66A C 0.2475(6) 0.8869(4) 0.7500(5) 0.019(2) Uani 0.544(10) 1 d P C 2
C66B C 0.2442(9) 0.8870(6) 0.7252(6) 0.023(3) Uani 0.456(10) 1 d PU C 1
C67A C 0.2548(10) 0.9083(7) 0.8099(6) 0.031(3) Uani 0.544(10) 1 d P C 2
H67A H 0.2552 0.8794 0.8410 0.037 Uiso 0.544(10) 1 calc PR C 2
C67B C 0.2368(8) 0.9084(6) 0.6664(6) 0.023(3) Uani 0.456(10) 1 d P C 1
H67B H 0.2370 0.8799 0.6351 0.028 Uiso 0.456(10) 1 calc PR C 1
C68A C 0.2613(6) 0.9692(4) 0.8238(5) 0.042(3) Uani 0.544(10) 1 d P C 2
H68A H 0.2671 0.9827 0.8641 0.050 Uiso 0.544(10) 1 calc PR C 2
C68B C 0.2292(8) 0.9702(5) 0.6530(5) 0.040(3) Uani 0.456(10) 1 d P C 1
H68B H 0.2197 0.9841 0.6124 0.048 Uiso 0.456(10) 1 calc PR C 1
C69A C 0.2593(12) 1.0108(6) 0.7785(8) 0.049(4) Uani 0.544(10) 1 d P C 2
H69A H 0.2635 1.0534 0.7874 0.059 Uiso 0.544(10) 1 calc PR C 2
C69B C 0.2356(12) 1.0104(7) 0.6988(9) 0.035(4) Uani 0.456(10) 1 d P C 1
H69B H 0.2331 1.0531 0.6902 0.042 Uiso 0.456(10) 1 calc PR C 1
C70A C 0.2512(12) 0.9911(7) 0.7203(8) 0.044(4) Uani 0.544(10) 1 d P C 2
H70A H 0.2486 1.0209 0.6896 0.053 Uiso 0.544(10) 1 calc PR C 2
C70B C 0.2457(12) 0.9913(7) 0.7566(9) 0.037(4) Uani 0.456(10) 1 d P C 1
H70B H 0.2499 1.0212 0.7875 0.045 Uiso 0.456(10) 1 calc PR C 1
C71A C 0.2466(6) 0.9296(4) 0.7044(5) 0.026(2) Uani 0.544(10) 1 d P C 2
C71B C 0.2501(7) 0.9285(5) 0.7726(6) 0.029(3) Uani 0.456(10) 1 d P C 1
C72A C 0.2374(10) 0.9099(6) 0.6393(5) 0.037(3) Uani 0.544(10) 1 d P C 2
H72A H 0.2918 0.8876 0.6381 0.056 Uiso 0.544(10) 1 calc PR C 2
H72B H 0.2300 0.9462 0.6132 0.056 Uiso 0.544(10) 1 calc PR C 2
H72C H 0.1845 0.8833 0.6247 0.056 Uiso 0.544(10) 1 calc PR C 2
C72B C 0.2622(16) 0.9100(10) 0.8372(8) 0.046(5) Uani 0.456(10) 1 d P C 1
H72D H 0.2055 0.8929 0.8409 0.069 Uiso 0.456(10) 1 calc PR C 1
H72E H 0.2790 0.9460 0.8637 0.069 Uiso 0.456(10) 1 calc PR C 1
H72F H 0.3100 0.8791 0.8493 0.069 Uiso 0.456(10) 1 calc PR C 1
C73 C 0.4149(4) 0.9408(2) 1.1943(2) 0.0371(12) Uani 1 1 d . . .
H73 H 0.4630 0.9220 1.1831 0.045 Uiso 1 1 calc R . .
C74 C 0.3608(5) 1.0221(3) 1.2433(3) 0.072(2) Uani 1 1 d . . .
H74A H 0.3020 1.0047 1.2212 0.107 Uiso 1 1 calc R . .
H74B H 0.3608 1.0662 1.2352 0.107 Uiso 1 1 calc R . .
H74C H 0.3720 1.0154 1.2871 0.107 Uiso 1 1 calc R . .
C75 C 0.5198(5) 1.0209(3) 1.2418(4) 0.082(3) Uani 1 1 d . . .
H75A H 0.5429 1.0217 1.2864 0.124 Uiso 1 1 calc R . .
H75B H 0.5159 1.0629 1.2260 0.124 Uiso 1 1 calc R . .
H75C H 0.5608 0.9969 1.2253 0.124 Uiso 1 1 calc R . .
C76A C 0.0302(5) 0.5548(3) 0.7788(3) 0.0304(18) Uani 0.679(8) 1 d P D 2
H76A H -0.0326 0.5634 0.7652 0.036 Uiso 0.679(8) 1 calc PR D 2
C76B C 0.1316(11) 0.5422(6) 0.7995(6) 0.030(4) Uani 0.321(8) 1 d P D 1
H76B H 0.1950 0.5352 0.8117 0.035 Uiso 0.321(8) 1 calc PR D 1
C77A C -0.0139(6) 0.4483(3) 0.7734(4) 0.041(2) Uani 0.679(8) 1 d P D 2
H77A H -0.0718 0.4684 0.7539 0.061 Uiso 0.679(8) 1 calc PR D 2
H77B H -0.0161 0.4292 0.8116 0.061 Uiso 0.679(8) 1 calc PR D 2
H77C H -0.0024 0.4169 0.7461 0.061 Uiso 0.679(8) 1 calc PR D 2
C77B C -0.0154(13) 0.4976(8) 0.7615(8) 0.047(5) Uani 0.321(8) 1 d P D 1
H77D H -0.0270 0.4784 0.7214 0.070 Uiso 0.321(8) 1 calc PR D 1
H77E H -0.0354 0.5404 0.7565 0.070 Uiso 0.321(8) 1 calc PR D 1
H77F H -0.0487 0.4756 0.7854 0.070 Uiso 0.321(8) 1 calc PR D 1
C78A C 0.1470(6) 0.4786(4) 0.8127(4) 0.043(2) Uani 0.679(8) 1 d P D 2
H78A H 0.1515 0.4579 0.8514 0.064 Uiso 0.679(8) 1 calc PR D 2
H78B H 0.1861 0.5148 0.8203 0.064 Uiso 0.679(8) 1 calc PR D 2
H78C H 0.1660 0.4505 0.7855 0.064 Uiso 0.679(8) 1 calc PR D 2
C78B C 0.1193(14) 0.4319(6) 0.8006(8) 0.050(5) Uani 0.321(8) 1 d P D 1
H78D H 0.1091 0.4117 0.8361 0.075 Uiso 0.321(8) 1 calc PR D 1
H78E H 0.1838 0.4410 0.8088 0.075 Uiso 0.321(8) 1 calc PR D 1
H78F H 0.0997 0.4048 0.7651 0.075 Uiso 0.321(8) 1 calc PR D 1
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'
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'
N N 0.0061 0.0033 '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
O19 La1 O18 140.27(11) . 4_576 ?
O19 La1 O7 143.59(10) . . ?
O18 La1 O7 75.86(10) 4_576 . ?
O19 La1 O16 70.63(10) . 4_576 ?
O18 La1 O16 74.36(9) 4_576 4_576 ?
O7 La1 O16 142.37(9) . 4_576 ?
O19 La1 O1 78.64(13) . . ?
O18 La1 O1 126.77(11) 4_576 . ?
O7 La1 O1 79.28(12) . . ?
O16 La1 O1 100.90(11) 4_576 . ?
O19 La1 O5 78.25(10) . . ?
O18 La1 O5 133.64(9) 4_576 . ?
O7 La1 O5 68.04(9) . . ?
O16 La1 O5 148.83(9) 4_576 . ?
O1 La1 O5 74.20(10) . . ?
O19 La1 O3 76.14(13) . . ?
O18 La1 O3 81.25(11) 4_576 . ?
O7 La1 O3 115.05(10) . . ?
O16 La1 O3 82.44(10) 4_576 . ?
O1 La1 O3 151.81(12) . . ?
O5 La1 O3 88.44(10) . . ?
O19 La1 O4 113.55(11) . . ?
O18 La1 O4 72.61(9) 4_576 . ?
O7 La1 O4 65.40(9) . . ?
O16 La1 O4 124.73(9) 4_576 . ?
O1 La1 O4 134.36(10) . . ?
O5 La1 O4 66.50(9) . . ?
O3 La1 O4 49.80(9) . . ?
O19 La1 O2 104.55(11) . . ?
O18 La1 O2 80.93(9) 4_576 . ?
O7 La1 O2 81.78(9) . . ?
O16 La1 O2 71.30(9) 4_576 . ?
O1 La1 O2 49.21(9) . . ?
O5 La1 O2 119.95(9) . . ?
O3 La1 O2 151.40(9) . . ?
O4 La1 O2 141.69(9) . . ?
O19 La1 C9 97.30(13) . . ?
O18 La1 C9 71.98(11) 4_576 . ?
O7 La1 C9 90.17(11) . . ?
O16 La1 C9 101.84(11) 4_576 . ?
O1 La1 C9 154.03(11) . . ?
O5 La1 C9 79.86(10) . . ?
O3 La1 C9 24.94(10) . . ?
O4 La1 C9 25.39(10) . . ?
O2 La1 C9 152.87(10) . . ?
O19 La1 C1 95.25(13) . . ?
O18 La1 C1 102.89(11) 4_576 . ?
O7 La1 C1 75.02(11) . . ?
O16 La1 C1 89.77(11) 4_576 . ?
O1 La1 C1 24.48(11) . . ?
O5 La1 C1 95.04(11) . . ?
O3 La1 C1 169.90(11) . . ?
O4 La1 C1 140.13(10) . . ?
O2 La1 C1 25.51(10) . . ?
C9 La1 C1 165.16(12) . . ?
O19 La1 La2 114.62(8) . . ?
O18 La1 La2 93.71(7) 4_576 . ?
O7 La1 La2 41.16(6) . . ?
O16 La1 La2 161.68(7) 4_576 . ?
O1 La1 La2 97.38(8) . . ?
O5 La1 La2 39.96(6) . . ?
O3 La1 La2 82.01(7) . . ?
O4 La1 La2 37.02(6) . . ?
O2 La1 La2 121.32(6) . . ?
C9 La1 La2 60.66(8) . . ?
C1 La1 La2 106.68(8) . . ?
C1 O1 La1 97.2(3) . . ?
C73 N1 C74 120.5(5) . . ?
C73 N1 C75 121.9(6) . . ?
C74 N1 C75 117.4(5) . . ?
O1 C1 O2 120.0(5) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 La1 58.3(2) . . ?
O2 C1 La1 64.7(2) . . ?
C2 C1 La1 160.7(3) . . ?
O11 La2 O4 167.99(9) . . ?
O11 La2 O9B 115.89(10) . . ?
O4 La2 O9B 75.71(10) . . ?
O11 La2 O13 112.14(9) . . ?
O4 La2 O13 70.46(9) . . ?
O9B La2 O13 85.12(12) . . ?
O11 La2 O6 78.02(10) . . ?
O4 La2 O6 92.25(10) . . ?
O9B La2 O6 156.05(12) . . ?
O13 La2 O6 71.25(11) . . ?
O11 La2 O8 69.49(9) . . ?
O4 La2 O8 110.92(9) . . ?
O9B La2 O8 82.29(12) . . ?
O13 La2 O8 166.45(11) . . ?
O6 La2 O8 121.59(11) . . ?
O11 La2 O10 66.27(9) . . ?
O4 La2 O10 125.55(9) . . ?
O9B La2 O10 49.97(9) . . ?
O13 La2 O10 98.16(10) . . ?
O6 La2 O10 135.68(9) . . ?
O8 La2 O10 69.81(10) . . ?
O11 La2 O5 101.32(9) . . ?
O4 La2 O5 66.77(9) . . ?
O9B La2 O5 136.52(9) . . ?
O13 La2 O5 101.60(10) . . ?
O6 La2 O5 49.35(9) . . ?
O8 La2 O5 91.02(10) . . ?
O10 La2 O5 159.65(9) . . ?
O11 La2 O14 64.76(9) . . ?
O4 La2 O14 119.60(9) . . ?
O9B La2 O14 93.83(10) . . ?
O13 La2 O14 49.26(9) . . ?
O6 La2 O14 73.94(9) . . ?
O8 La2 O14 126.60(9) . . ?
O10 La2 O14 67.67(9) . . ?
O5 La2 O14 123.20(9) . . ?
O11 La2 O7 113.41(9) . . ?
O4 La2 O7 63.61(9) . . ?
O9B La2 O7 81.10(10) . . ?
O13 La2 O7 133.97(9) . . ?
O6 La2 O7 112.38(9) . . ?
O8 La2 O7 48.54(9) . . ?
O10 La2 O7 105.58(9) . . ?
O5 La2 O7 63.27(9) . . ?
O14 La2 O7 173.25(9) . . ?
O11 La2 C33A 91.41(11) . . ?
O4 La2 C33A 100.12(11) . . ?
O9B La2 C33A 24.48(11) . . ?
O13 La2 C33A 94.93(12) . . ?
O6 La2 C33A 157.28(11) . . ?
O8 La2 C33A 71.52(12) . . ?
O10 La2 C33A 25.94(10) . . ?
O5 La2 C33A 153.37(11) . . ?
O14 La2 C33A 83.37(11) . . ?
O7 La2 C33A 90.24(11) . . ?
O11 La2 C49 87.75(10) . . ?
O4 La2 C49 94.76(10) . . ?
O9B La2 C49 93.97(12) . . ?
O13 La2 C49 24.49(10) . . ?
O6 La2 C49 66.04(11) . . ?
O8 La2 C49 152.02(11) . . ?
O10 La2 C49 86.51(10) . . ?
O5 La2 C49 109.84(10) . . ?
O14 La2 C49 25.62(10) . . ?
O7 La2 C49 158.38(10) . . ?
C33A La2 C49 93.79(12) . . ?
C1 O2 La3 145.0(3) . 4_576 ?
C1 O2 La1 89.8(3) . . ?
La3 O2 La1 107.84(10) 4_576 . ?
C77B N2 C78A 165.5(10) . . ?
C77B N2 C76A 68.2(9) . . ?
C78A N2 C76A 126.1(6) . . ?
C77B N2 C76B 132.3(11) . . ?
C78A N2 C76B 61.4(7) . . ?
C76A N2 C76B 65.5(7) . . ?
C77B N2 C77A 46.3(9) . . ?
C78A N2 C77A 120.0(5) . . ?
C76A N2 C77A 113.0(6) . . ?
C76B N2 C77A 178.5(8) . . ?
C77B N2 C78B 123.2(11) . . ?
C78A N2 C78B 42.4(7) . . ?
C76A N2 C78B 168.3(9) . . ?
C76B N2 C78B 102.8(10) . . ?
C77A N2 C78B 78.7(8) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 117.9(4) . . ?
C7 C2 C1 122.0(5) . . ?
O17 La3 O20 141.24(11) . . ?
O17 La3 O14 78.88(10) . . ?
O20 La3 O14 139.60(10) . . ?
O17 La3 O2 73.57(9) . 4_575 ?
O20 La3 O2 70.81(10) . 4_575 ?
O14 La3 O2 139.78(9) . 4_575 ?
O17 La3 O10 136.46(9) . . ?
O20 La3 O10 75.13(10) . . ?
O14 La3 O10 72.91(9) . . ?
O2 La3 O10 145.50(9) 4_575 . ?
O17 La3 O15 126.05(11) . . ?
O20 La3 O15 74.01(12) . . ?
O14 La3 O15 75.69(11) . . ?
O2 La3 O15 97.54(10) 4_575 . ?
O10 La3 O15 77.97(10) . . ?
O17 La3 O12 80.34(10) . . ?
O20 La3 O12 84.32(11) . . ?
O14 La3 O12 114.62(9) . . ?
O2 La3 O12 89.15(9) 4_575 . ?
O10 La3 O12 82.09(10) . . ?
O15 La3 O12 153.60(10) . . ?
O17 La3 O11 72.29(9) . . ?
O20 La3 O11 121.66(10) . . ?
O14 La3 O11 64.88(9) . . ?
O2 La3 O11 129.83(9) 4_575 . ?
O10 La3 O11 65.96(9) . . ?
O15 La3 O11 132.33(10) . . ?
O12 La3 O11 49.77(9) . . ?
O17 La3 O16 78.48(9) . . ?
O20 La3 O16 103.63(11) . . ?
O14 La3 O16 74.96(9) . . ?
O2 La3 O16 71.28(9) 4_575 . ?
O10 La3 O16 123.30(9) . . ?
O15 La3 O16 49.30(9) . . ?
O12 La3 O16 154.46(9) . . ?
O11 La3 O16 133.73(9) . . ?
O17 La3 C57 101.23(12) . . ?
O20 La3 C57 93.24(13) . . ?
O14 La3 C57 67.74(11) . . ?
O2 La3 C57 89.40(11) 4_575 . ?
O10 La3 C57 97.96(11) . . ?
O15 La3 C57 24.85(11) . . ?
O12 La3 C57 177.47(11) . . ?
O11 La3 C57 132.55(11) . . ?
O16 La3 C57 25.84(10) . . ?
O17 La3 C41 72.23(10) . . ?
O20 La3 C41 105.12(12) . . ?
O14 La3 C41 89.99(11) . . ?
O2 La3 C41 108.33(10) 4_575 . ?
O10 La3 C41 75.25(10) . . ?
O15 La3 C41 152.38(11) . . ?
O12 La3 C41 24.71(10) . . ?
O11 La3 C41 25.35(10) . . ?
O16 La3 C41 149.19(10) . . ?
C57 La3 C41 157.71(12) . . ?
O17 La3 La2 97.01(7) . . ?
O20 La3 La2 115.73(7) . . ?
O14 La3 La2 41.39(6) . . ?
O2 La3 La2 167.90(6) 4_575 . ?
O10 La3 La2 40.94(6) . . ?
O15 La3 La2 94.16(8) . . ?
O12 La3 La2 81.66(7) . . ?
O11 La3 La2 38.25(6) . . ?
O16 La3 La2 114.93(6) . . ?
C57 La3 La2 100.06(9) . . ?
C41 La3 La2 60.76(8) . . ?
C9 O3 La1 95.6(3) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C9 O4 La2 149.5(3) . . ?
C9 O4 La1 91.9(2) . . ?
La2 O4 La1 103.89(10) . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C17 O5 La1 141.1(3) . . ?
C17 O5 La2 91.6(2) . . ?
La1 O5 La2 101.80(9) . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C17 O6 La2 96.7(3) . . ?
C5 C6 C7 123.0(6) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C25 O7 La1 155.2(3) . . ?
C25 O7 La2 91.3(2) . . ?
La1 O7 La2 101.97(10) . . ?
C2 C7 C6 116.4(6) . . ?
C2 C7 C8 124.0(6) . . ?
C6 C7 C8 119.6(6) . . ?
C25 O8 La2 99.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 O4 120.2(4) . . ?
O3 C9 C10 121.8(4) . . ?
O4 C9 C10 117.9(4) . . ?
O3 C9 La1 59.5(2) . . ?
O4 C9 La1 62.7(2) . . ?
C10 C9 La1 163.7(3) . . ?
C33A O9B La2 95.9(3) . . ?
C33A O10 La3 153.1(3) . . ?
C33A O10 La2 89.6(2) . . ?
La3 O10 La2 100.93(9) . . ?
C11 C10 C15 119.9(5) . . ?
C11 C10 C9 117.7(4) . . ?
C15 C10 C9 122.4(5) . . ?
C41 O11 La2 145.1(2) . . ?
C41 O11 La3 90.3(2) . . ?
La2 O11 La3 100.30(9) . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C41 O12 La3 97.3(2) . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C49 O13 La2 96.6(2) . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C49 O14 La3 162.5(3) . . ?
C49 O14 La2 90.0(2) . . ?
La3 O14 La2 100.58(9) . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C57 O15 La3 97.4(3) . . ?
C10 C15 C14 117.1(6) . . ?
C10 C15 C16 123.4(5) . . ?
C14 C15 C16 119.4(6) . . ?
C57 O16 La1 144.8(3) . 4_575 ?
C57 O16 La3 87.5(2) . . ?
La1 O16 La3 106.18(10) 4_575 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C65 O17 La3 142.0(3) . . ?
O6 C17 O5 120.7(4) . . ?
O6 C17 C18 120.0(4) . . ?
O5 C17 C18 119.2(4) . . ?
O6 C17 La2 58.9(2) . . ?
O5 C17 La2 63.1(2) . . ?
C18 C17 La2 170.2(4) . . ?
C65 O18 La1 136.5(3) . 4_575 ?
C23 C18 C19 122.1(5) . . ?
C23 C18 C17 120.2(5) . . ?
C19 C18 C17 117.7(5) . . ?
C73 O19 La1 142.8(4) . . ?
C20 C19 C18 117.4(7) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C76A O20 C76B 70.1(7) . . ?
C76A O20 La3 169.3(4) . . ?
C76B O20 La3 120.1(7) . . ?
C21 C20 C19 120.9(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 117.8(7) . . ?
C18 C23 C24 122.6(5) . . ?
C22 C23 C24 119.5(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 O7 120.4(4) . . ?
O8 C25 C26 121.1(4) . . ?
O7 C25 C26 118.4(4) . . ?
O8 C25 La2 56.8(2) . . ?
O7 C25 La2 63.9(2) . . ?
C26 C25 La2 173.4(3) . . ?
C31 C26 C27 120.3(4) . . ?
C31 C26 C25 122.9(4) . . ?
C27 C26 C25 116.8(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 122.5(7) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C30 117.1(6) . . ?
C26 C31 C32 123.6(5) . . ?
C30 C31 C32 119.3(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9B C33A O10 122.3(4) . . ?
O9B C33A C34B 116.4(6) . . ?
O10 C33A C34B 120.8(6) . . ?
O9B C33A C34A 122.5(6) . . ?
O10 C33A C34A 114.5(6) . . ?
C34B C33A C34A 16.6(6) . . ?
O9B C33A La2 59.6(2) . . ?
O10 C33A La2 64.4(2) . . ?
C34B C33A La2 172.0(5) . . ?
C34A C33A La2 158.0(5) . . ?
C39A C34A C35A 124.3(19) . . ?
C39A C34A C33A 127.8(11) . . ?
C35A C34A C33A 107.9(17) . . ?
C39B C34B C35B 116.9(17) . . ?
C39B C34B C33A 118.4(11) . . ?
C35B C34B C33A 124.6(17) . . ?
C34A C35A C36A 119(2) . . ?
C34A C35A H35A 120.7 . . ?
C36A C35A H35A 120.7 . . ?
C36B C35B C34B 124(2) . . ?
C36B C35B H35B 117.9 . . ?
C34B C35B H35B 117.9 . . ?
C37A C36A C35A 117.1(17) . . ?
C37A C36A H36A 121.5 . . ?
C35A C36A H36A 121.5 . . ?
C35B C36B C37B 118.1(17) . . ?
C35B C36B H36B 121.0 . . ?
C37B C36B H36B 121.0 . . ?
C38A C37A C36A 123.7(18) . . ?
C38A C37A H37A 118.2 . . ?
C36A C37A H37A 118.2 . . ?
C36B C37B C38B 119(2) . . ?
C36B C37B H37B 120.6 . . ?
C38B C37B H37B 120.5 . . ?
C37A C38A C39A 122(2) . . ?
C37A C38A H38A 119.1 . . ?
C39A C38A H38A 119.1 . . ?
C39B C38B C37B 121(2) . . ?
C39B C38B H38B 119.6 . . ?
C37B C38B H38B 119.6 . . ?
C34A C39A C40A 122.8(11) . . ?
C34A C39A C38A 114.4(18) . . ?
C40A C39A C38A 122.8(17) . . ?
C38B C39B C34B 121.0(19) . . ?
C38B C39B C40B 115.3(19) . . ?
C34B C39B C40B 123.6(11) . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
H40A C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
O12 C41 O11 121.2(4) . . ?
O12 C41 C42 121.1(4) . . ?
O11 C41 C42 117.6(4) . . ?
O12 C41 La3 58.0(2) . . ?
O11 C41 La3 64.4(2) . . ?
C42 C41 La3 165.3(3) . . ?
C47 C42 C43 120.5(5) . . ?
C47 C42 C41 122.4(5) . . ?
C43 C42 C41 117.0(5) . . ?
C44 C43 C42 120.7(7) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 118.9(8) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 121.1(7) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C46 117.6(7) . . ?
C42 C47 C48 123.7(5) . . ?
C46 C47 C48 118.8(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O13 C49 O14 120.0(4) . . ?
O13 C49 C50 121.7(4) . . ?
O14 C49 C50 118.3(4) . . ?
O13 C49 La2 58.9(2) . . ?
O14 C49 La2 64.4(2) . . ?
C50 C49 La2 160.8(3) . . ?
C51 C50 C55 119.9(4) . . ?
C51 C50 C49 117.9(4) . . ?
C55 C50 C49 122.2(4) . . ?
C50 C51 C52 121.6(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 118.7(5) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 122.2(6) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C50 117.1(5) . . ?
C54 C55 C56 119.1(5) . . ?
C50 C55 C56 123.8(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O15 C57 O16 119.2(4) . . ?
O15 C57 C58B 113.9(11) . . ?
O16 C57 C58B 126.9(11) . . ?
O15 C57 C58A 124.2(7) . . ?
O16 C57 C58A 116.3(7) . . ?
C58B C57 C58A 12.4(9) . . ?
O15 C57 La3 57.8(2) . . ?
O16 C57 La3 66.7(2) . . ?
C58B C57 La3 155.4(9) . . ?
C58A C57 La3 151.4(5) . . ?
C59A C58A C63A 122.0(17) . . ?
C59A C58A C57 119.2(15) . . ?
C63A C58A C57 118.8(10) . . ?
C57 C58B C63B 126.6(19) . . ?
C57 C58B C59B 116(3) . . ?
C63B C58B C59B 117(3) . . ?
C58A C59A C60A 120(3) . . ?
C58A C59A H59A 119.8 . . ?
C60A C59A H59A 119.9 . . ?
C60B C59B C58B 124(4) . . ?
C60B C59B H59B 118.0 . . ?
C58B C59B H59B 118.1 . . ?
C59A C60A C61A 118.5(19) . . ?
C59A C60A H60A 120.7 . . ?
C61A C60A H60A 120.7 . . ?
C61B C60B C59B 119(3) . . ?
C61B C60B H60B 120.5 . . ?
C59B C60B H60B 120.5 . . ?
C62A C61A C60A 121.5(16) . . ?
C62A C61A H61A 119.3 . . ?
C60A C61A H61A 119.3 . . ?
C60B C61B C62B 116(2) . . ?
C60B C61B H61B 121.9 . . ?
C62B C61B H61B 121.9 . . ?
C61A C62A C63A 120.8(15) . . ?
C61A C62A H62A 119.6 . . ?
C63A C62A H62A 119.6 . . ?
C63B C62B C61B 128(3) . . ?
C63B C62B H62B 116.2 . . ?
C61B C62B H62B 116.2 . . ?
C58A C63A C62A 116.8(13) . . ?
C58A C63A C64A 125.9(14) . . ?
C62A C63A C64A 117.3(15) . . ?
C62B C63B C58B 115(2) . . ?
C62B C63B C64B 122(3) . . ?
C58B C63B C64B 122(3) . . ?
C63B C64B H64A 109.5 . . ?
C63B C64B H64B 109.5 . . ?
H64A C64B H64B 109.5 . . ?
C63B C64B H64C 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
O17 C65 O18 124.6(4) . . ?
O17 C65 C66A 110.0(5) . . ?
O18 C65 C66A 125.2(5) . . ?
O17 C65 C66B 126.8(6) . . ?
O18 C65 C66B 108.2(6) . . ?
C66A C65 C66B 21.1(4) . . ?
C71A C66A C67A 119.0(10) . . ?
C71A C66A C65 121.6(9) . . ?
C67A C66A C65 119.4(9) . . ?
C71B C66B C67B 120.0(12) . . ?
C71B C66B C65 119.7(10) . . ?
C67B C66B C65 120.2(11) . . ?
C68A C67A C66A 121.6(12) . . ?
C68A C67A H67A 119.2 . . ?
C66A C67A H67A 119.2 . . ?
C68B C67B C66B 121.2(13) . . ?
C68B C67B H67B 119.4 . . ?
C66B C67B H67B 119.4 . . ?
C67A C68A C69A 118.9(11) . . ?
C67A C68A H68A 120.6 . . ?
C69A C68A H68A 120.6 . . ?
C69B C68B C67B 118.7(12) . . ?
C69B C68B H68B 120.7 . . ?
C67B C68B H68B 120.7 . . ?
C70A C69A C68A 120.4(13) . . ?
C70A C69A H69A 119.8 . . ?
C68A C69A H69A 119.8 . . ?
C68B C69B C70B 121.6(15) . . ?
C68B C69B H69B 119.2 . . ?
C70B C69B H69B 119.2 . . ?
C69A C70A C71A 122.7(14) . . ?
C69A C70A H70A 118.6 . . ?
C71A C70A H70A 118.6 . . ?
C69B C70B C71B 122.2(16) . . ?
C69B C70B H70B 118.9 . . ?
C71B C70B H70B 118.9 . . ?
C70A C71A C66A 117.3(11) . . ?
C70A C71A C72A 121.0(11) . . ?
C66A C71A C72A 121.7(9) . . ?
C66B C71B C70B 116.1(14) . . ?
C66B C71B C72B 123.8(12) . . ?
C70B C71B C72B 120.0(15) . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
O19 C73 N1 123.2(5) . . ?
O19 C73 H73 118.4 . . ?
N1 C73 H73 118.4 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O20 C76A N2 117.3(6) . . ?
O20 C76A H76A 121.3 . . ?
N2 C76A H76A 121.3 . . ?
O20 C76B N2 107.0(11) . . ?
O20 C76B H76B 126.5 . . ?
N2 C76B H76B 126.5 . . ?
N2 C77A H77A 109.5 . . ?
N2 C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
N2 C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
N2 C77B H77D 109.5 . . ?
N2 C77B H77E 109.5 . . ?
N2 C77B H77F 109.5 . . ?
N2 C78A H78A 109.5 . . ?
N2 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
N2 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
N2 C78B H78D 109.5 . . ?
N2 C78B H78E 109.5 . . ?
N2 C78B H78F 109.5 . . ?
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 O19 2.472(3) . ?
La1 O18 2.473(3) 4_576 ?
La1 O7 2.489(3) . ?
La1 O16 2.532(3) 4_576 ?
La1 O1 2.554(3) . ?
La1 O5 2.566(3) . ?
La1 O3 2.567(3) . ?
La1 O4 2.636(3) . ?
La1 O2 2.693(3) . ?
La1 C9 2.965(4) . ?
La1 C1 2.978(5) . ?
La1 La2 4.0584(3) . ?
O1 C1 1.244(6) . ?
N1 C73 1.307(6) . ?
N1 C74 1.434(8) . ?
N1 C75 1.458(7) . ?
C1 O2 1.283(5) . ?
C1 C2 1.502(7) . ?
La2 O11 2.510(3) . ?
La2 O4 2.517(3) . ?
La2 O9B 2.558(3) . ?
La2 O13 2.564(3) . ?
La2 O6 2.572(3) . ?
La2 O8 2.577(3) . ?
La2 O10 2.662(3) . ?
La2 O5 2.663(3) . ?
La2 O14 2.683(3) . ?
La2 O7 2.730(3) . ?
La2 C33A 2.951(4) . ?
La2 C49 2.976(4) . ?
O2 La3 2.503(3) 4_576 ?
N2 C77B 1.165(19) . ?
N2 C78A 1.335(9) . ?
N2 C76A 1.369(8) . ?
N2 C76B 1.448(14) . ?
N2 C77A 1.524(8) . ?
N2 C78B 1.635(17) . ?
C2 C3 1.388(7) . ?
C2 C7 1.402(7) . ?
La3 O17 2.440(3) . ?
La3 O20 2.498(3) . ?
La3 O14 2.500(3) . ?
La3 O2 2.503(3) 4_575 ?
La3 O10 2.508(3) . ?
La3 O15 2.524(3) . ?
La3 O12 2.543(3) . ?
La3 O11 2.683(3) . ?
La3 O16 2.719(3) . ?
La3 C57 2.958(5) . ?
La3 C41 2.976(4) . ?
O3 C9 1.256(5) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
O4 C9 1.272(5) . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
O5 C17 1.274(5) . ?
C5 C6 1.378(11) . ?
C5 H5 0.9500 . ?
O6 C17 1.242(5) . ?
C6 C7 1.408(10) . ?
C6 H6 0.9500 . ?
O7 C25 1.272(5) . ?
C7 C8 1.514(9) . ?
O8 C25 1.247(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.493(7) . ?
O9B C33A 1.229(5) . ?
O10 C33A 1.291(5) . ?
C10 C11 1.392(7) . ?
C10 C15 1.406(7) . ?
O11 C41 1.274(5) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
O12 C41 1.254(5) . ?
C12 C13 1.383(10) . ?
C12 H12 0.9500 . ?
O13 C49 1.242(5) . ?
C13 C14 1.356(11) . ?
C13 H13 0.9500 . ?
O14 C49 1.287(5) . ?
C14 C15 1.408(9) . ?
C14 H14 0.9500 . ?
O15 C57 1.253(5) . ?
C15 C16 1.503(9) . ?
O16 C57 1.291(5) . ?
O16 La1 2.532(3) 4_575 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O17 C65 1.257(5) . ?
C17 C18 1.499(6) . ?
O18 C65 1.258(5) . ?
O18 La1 2.473(3) 4_575 ?
C18 C23 1.384(8) . ?
C18 C19 1.418(8) . ?
O19 C73 1.245(6) . ?
C19 C20 1.408(8) . ?
C19 H19 0.9500 . ?
O20 C76A 1.284(7) . ?
O20 C76B 1.369(15) . ?
C20 C21 1.375(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.436(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.497(6) . ?
C26 C31 1.391(7) . ?
C26 C27 1.401(6) . ?
C27 C28 1.375(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.520(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C34B 1.479(13) . ?
C33A C34A 1.558(15) . ?
C34A C39A 1.364(17) . ?
C34A C35A 1.40(3) . ?
C34B C39B 1.403(16) . ?
C34B C35B 1.40(3) . ?
C35A C36A 1.44(4) . ?
C35A H35A 0.9500 . ?
C35B C36B 1.33(4) . ?
C35B H35B 0.9500 . ?
C36A C37A 1.41(2) . ?
C36A H36A 0.9500 . ?
C36B C37B 1.41(2) . ?
C36B H36B 0.9500 . ?
C37A C38A 1.29(6) . ?
C37A H37A 0.9500 . ?
C37B C38B 1.42(6) . ?
C37B H37B 0.9500 . ?
C38A C39A 1.51(5) . ?
C38A H38A 0.9500 . ?
C38B C39B 1.33(5) . ?
C38B H38B 0.9500 . ?
C39A C40A 1.502(17) . ?
C39B C40B 1.494(16) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C41 C42 1.501(6) . ?
C42 C47 1.393(8) . ?
C42 C43 1.405(8) . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.488(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.501(6) . ?
C50 C51 1.385(6) . ?
C50 C55 1.404(7) . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.524(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58B 1.30(2) . ?
C57 C58A 1.60(2) . ?
C58A C59A 1.37(4) . ?
C58A C63A 1.41(2) . ?
C58B C63B 1.43(4) . ?
C58B C59B 1.43(6) . ?
C59A C60A 1.38(3) . ?
C59A H59A 0.9500 . ?
C59B C60B 1.39(6) . ?
C59B H59B 0.9500 . ?
C60A C61A 1.41(2) . ?
C60A H60A 0.9500 . ?
C60B C61B 1.35(4) . ?
C60B H60B 0.9500 . ?
C61A C62A 1.34(3) . ?
C61A H61A 0.9500 . ?
C61B C62B 1.44(4) . ?
C61B H61B 0.9500 . ?
C62A C63A 1.419(17) . ?
C62A H62A 0.9500 . ?
C62B C63B 1.35(3) . ?
C62B H62B 0.9500 . ?
C63A C64A 1.53(3) . ?
C63B C64B 1.49(4) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C64B H64A 0.9800 . ?
C64B H64B 0.9800 . ?
C64B H64C 0.9800 . ?
C65 C66A 1.515(10) . ?
C65 C66B 1.518(14) . ?
C66A C71A 1.398(13) . ?
C66A C67A 1.427(15) . ?
C66B C71B 1.398(16) . ?
C66B C67B 1.403(18) . ?
C67A C68A 1.364(18) . ?
C67A H67A 0.9500 . ?
C67B C68B 1.379(18) . ?
C67B H67B 0.9500 . ?
C68A C69A 1.374(19) . ?
C68A H68A 0.9500 . ?
C68B C69B 1.35(2) . ?
C68B H68B 0.9500 . ?
C69A C70A 1.37(2) . ?
C69A H69A 0.9500 . ?
C69B C70B 1.36(2) . ?
C69B H69B 0.9500 . ?
C70A C71A 1.388(18) . ?
C70A H70A 0.9500 . ?
C70B C71B 1.42(2) . ?
C70B H70B 0.9500 . ?
C71A C72A 1.519(13) . ?
C71B C72B 1.494(17) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76A H76A 0.9500 . ?
C76B H76B 0.9500 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
