# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nd-603
_database_code_depnum_ccdc_archive 'CCDC 2027884'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H108 La Na3 O12, 1.05(C4 H8 O)'
_chemical_formula_sum            'C88.19 H116.39 La Na3 O13.05'
_chemical_formula_weight         1593.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H101LaNa3O12
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   28.4265(7)
_cell_length_b                   27.2114(9)
_cell_length_c                   10.4341(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8071.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18279
_cell_measurement_temperature    109(13)
_cell_measurement_theta_max      26.8200
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 26 -11 0.0658
-23 28 -5 0.1136
29 -3 -10 0.1098
-33 -21 -3 0.1236
-11 18 12 0.1065
19 -33 2 0.1433
40 2 2 0.1321
-11 -1 14 0.0854
-19 -17 11 0.1002
17 31 6 0.1559

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.227
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.6669 25.5663 -10.7616 0.6081 0.7937 0.0187
-23.4506 28.2757 -4.9583 0.5066 0.6599 -0.5548
29.0251 -3.2292 -10.0807 0.1965 0.2587 0.9458
-32.8881 -20.6586 -2.8078 0.6624 -0.6286 -0.4076
-10.5244 17.6481 12.4857 -0.6248 0.1483 -0.7666
19.1369 -33.2878 1.9842 -0.2644 -0.7511 0.6050
39.7681 1.7905 1.7127 -0.6331 0.2225 0.7414
-11.4576 -1.3552 14.0946 -0.6447 -0.3518 -0.6787
-18.9231 -16.6018 11.3003 -0.3388 -0.7137 -0.6131
17.2870 31.3509 5.6119 -0.6472 0.7569 -0.0911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75037
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.431
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  11.00   0.50   20.00    --  -16.04 -77.00 -90.00  106
  2  ω    -42.00  11.00   0.50   20.00    --  -16.04 -77.00 150.00  106
  3  ω    -42.00  11.00   0.50   20.00    --  -16.04 -77.00 -30.00  106
  4  ω    -43.00  21.00   0.50   20.00    --  -16.04  77.00  60.00  128
  5  ω     -3.00  85.00   0.50   20.00    --   16.11  38.00 -90.00  176
  6  ω      3.00  32.00   0.50   20.00    --   16.11  57.00   0.00   58
  7  ω     46.00  72.00   0.50   20.00    --   16.11   0.00 120.00   52
  8  ω    -49.00   4.00   0.50   20.00    --   16.11   0.00 120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133307000
_diffrn_orient_matrix_UB_12      -0.0031120000
_diffrn_orient_matrix_UB_13      -0.0568761000
_diffrn_orient_matrix_UB_21      0.0052807000
_diffrn_orient_matrix_UB_22      0.0245073000
_diffrn_orient_matrix_UB_23      -0.0183091000
_diffrn_orient_matrix_UB_31      0.0204131000
_diffrn_orient_matrix_UB_32      -0.0083681000
_diffrn_orient_matrix_UB_33      -0.0323637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                16081
_reflns_number_total             19396
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 5295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         19396
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+10.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          
'Two site disorder in the binol ligand and bound THF molecule were modeled with similarity restraints placed on C-C bond distances and atomic thermal parameters. The disordered THF molecules not bound to the sodium ions were modeled using a fragment-based approach according to Guzei, I. A. (2014). J. Appl. Crystallogr. 47, 806-809. A similarity restraint was placed on the atomic thermal parameters of these bound THF molecules and their occupancies were freely refined.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C53-C54 \\sim C53-C54A
 with sigma of 0.02
 C56-C55 \\sim C56-C55A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C53-C55 \\sim C53-C55A
 with sigma of 0.04
 C56-C54 \\sim C56-C54A
 with sigma of 0.04
 C77-C78 \\sim C77-C78A
 with sigma of 0.02
 C78-C79 \\sim C78A-C79
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C54 \\sim C54A \\sim C55 \\sim C55A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C78 \\sim C78A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O13 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O14 \\sim C1E \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=
 Sof(H55D)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(H79C)=Sof(H79D)=1-FVAR(2)
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H79A)=Sof(H79B)=FVAR(2)
 Sof(O13)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=FVAR(3)
 Sof(O14)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=
 Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=FVAR(4)
5.a Free rotating group:
 O13(C1A,C1B,C1C,C1D), O14(C1E,C1F,C1G,C1H)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C53(H53A,H53B), C53(H53C,H53D), C54(H54A,H54B), C54A(H54C,H54D),
 C55(H55A,H55B), C55A(H55C,H55D), C56(H56A,H56B), C56(H56C,H56D), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C77(H77C,H77D), C78(H78A,H78B),
 C78A(H78C,H78D), C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C1A(H1AA,H1AB),
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB),
  C1G(H1GA,H1GB), C1H(H1HA,H1HB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C22(H22), C23(H23), C38(H38), C39(H39),
 C42(H42), C43(H43), C58(H58), C59(H59)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32406(2) 0.68117(2) 0.31589(4) 0.02853(10) Uani 1 1 d . . . . .
Na1 Na 0.37563(9) 0.80040(10) 0.2716(2) 0.0270(6) Uani 1 1 d . . . . .
Na2 Na 0.39094(8) 0.57779(9) 0.1965(2) 0.0236(5) Uani 1 1 d . . . . .
Na3 Na 0.20405(9) 0.66179(11) 0.2196(2) 0.0312(7) Uani 1 1 d . . . . .
O1 O 0.37778(14) 0.73651(17) 0.4185(4) 0.0243(10) Uani 1 1 d . . . . .
O2 O 0.39702(14) 0.66063(16) 0.2043(5) 0.0280(10) Uani 1 1 d . . . . .
O3 O 0.34074(14) 0.59661(17) 0.3665(4) 0.0221(10) Uani 1 1 d . . . . .
O4 O 0.27673(14) 0.63987(16) 0.1575(4) 0.0240(10) Uani 1 1 d . . . . .
O5 O 0.24491(15) 0.69775(17) 0.3848(4) 0.0239(10) Uani 1 1 d . . . . .
O6 O 0.31237(13) 0.75873(16) 0.2066(4) 0.0255(10) Uani 1 1 d . . . . .
O7 O 0.37017(17) 0.86857(18) 0.1405(4) 0.0323(12) Uani 1 1 d . . . . .
O8 O 0.38264(17) 0.85325(19) 0.4532(4) 0.0320(11) Uani 1 1 d . . . . .
O9 O 0.43474(16) 0.53574(18) 0.3566(4) 0.0274(11) Uani 1 1 d . . . . .
O10 O 0.45332(16) 0.5604(2) 0.0575(5) 0.0365(13) Uani 1 1 d . . . . .
O11 O 0.16412(16) 0.6304(2) 0.0424(5) 0.0362(13) Uani 1 1 d . . . . .
O12 O 0.13819(18) 0.6434(2) 0.3487(5) 0.0424(14) Uani 1 1 d . . . . .
C1 C 0.4201(2) 0.7198(2) 0.4556(6) 0.0222(14) Uani 1 1 d . . . . .
C2 C 0.4273(2) 0.7062(3) 0.5847(6) 0.0258(15) Uani 1 1 d . . . . .
H2 H 0.403163 0.709792 0.644098 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4701(2) 0.6877(3) 0.6224(6) 0.0274(15) Uani 1 1 d . . . . .
H3 H 0.474389 0.679634 0.708218 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5070(2) 0.6807(3) 0.5389(6) 0.0250(13) Uani 1 1 d . . . . .
C5 C 0.5521(2) 0.6571(3) 0.5829(7) 0.0284(15) Uani 1 1 d . . . . .
H5A H 0.559745 0.669361 0.667693 0.034 Uiso 1 1 calc R . . . .
H5B H 0.547172 0.621904 0.590039 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5931(2) 0.6661(3) 0.4961(7) 0.0340(18) Uani 1 1 d . . . . .
H6A H 0.619363 0.645464 0.521292 0.041 Uiso 1 1 calc R . . . .
H6B H 0.602921 0.700160 0.502349 0.041 Uiso 1 1 calc R . . . .
C7 C 0.5788(2) 0.6545(3) 0.3603(7) 0.0308(16) Uani 1 1 d . . . . .
H7A H 0.567695 0.620851 0.355730 0.037 Uiso 1 1 calc R . . . .
H7B H 0.605983 0.657490 0.304557 0.037 Uiso 1 1 calc R . . . .
C8 C 0.54022(19) 0.6891(2) 0.3143(7) 0.0271(14) Uani 1 1 d . . . . .
H8A H 0.553861 0.721113 0.297557 0.032 Uiso 1 1 calc R . . . .
H8B H 0.527616 0.676704 0.234133 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5004(2) 0.6948(2) 0.4092(6) 0.0181(13) Uani 1 1 d . . . . .
C10 C 0.4569(2) 0.7147(2) 0.3691(6) 0.0210(13) Uani 1 1 d . . . . .
C11 C 0.4494(2) 0.7285(2) 0.2333(6) 0.0191(13) Uani 1 1 d . . . . .
C12 C 0.4210(2) 0.6982(2) 0.1544(6) 0.0220(14) Uani 1 1 d . . . . .
C13 C 0.4177(2) 0.7092(3) 0.0240(7) 0.0323(17) Uani 1 1 d . . . . .
H13 H 0.400150 0.688919 -0.029290 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4401(2) 0.7497(3) -0.0269(6) 0.0266(15) Uani 1 1 d . . . . .
H14 H 0.437964 0.755627 -0.114516 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4656(2) 0.7817(2) 0.0490(6) 0.0220(14) Uani 1 1 d . . . . .
C16 C 0.4878(2) 0.8273(3) -0.0095(6) 0.0266(15) Uani 1 1 d . . . . .
H16A H 0.466569 0.840738 -0.073238 0.032 Uiso 1 1 calc R . . . .
H16B H 0.516638 0.817964 -0.052828 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4990(2) 0.8671(3) 0.0890(7) 0.0281(15) Uani 1 1 d . . . . .
H17A H 0.517777 0.892674 0.049629 0.034 Uiso 1 1 calc R . . . .
H17B H 0.470001 0.881710 0.119906 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5257(2) 0.8444(2) 0.2001(7) 0.0270(14) Uani 1 1 d . . . . .
H18A H 0.554002 0.828574 0.168400 0.032 Uiso 1 1 calc R . . . .
H18B H 0.535080 0.870010 0.259647 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4953(2) 0.8070(2) 0.2688(6) 0.0228(14) Uani 1 1 d . . . . .
H19A H 0.471781 0.824336 0.318692 0.027 Uiso 1 1 calc R . . . .
H19B H 0.514854 0.788635 0.328055 0.027 Uiso 1 1 calc R . . . .
C20 C 0.47066(19) 0.7711(2) 0.1798(7) 0.0217(12) Uani 1 1 d . . . . .
C21 C 0.3009(2) 0.5725(2) 0.3933(6) 0.0200(13) Uani 1 1 d . . . . .
C22 C 0.2846(2) 0.5692(2) 0.5197(6) 0.0230(14) Uani 1 1 d . . . . .
H22 H 0.302398 0.582450 0.585953 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2424(2) 0.5464(3) 0.5468(6) 0.0262(15) Uani 1 1 d . . . . .
H23 H 0.232525 0.544315 0.631557 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2142(2) 0.5265(3) 0.4505(6) 0.0239(14) Uani 1 1 d . . . . .
C25 C 0.1685(2) 0.5021(3) 0.4855(6) 0.0317(16) Uani 1 1 d . . . . .
H25A H 0.153450 0.520944 0.553063 0.038 Uiso 1 1 calc R . . . .
H25B H 0.174978 0.469562 0.518866 0.038 Uiso 1 1 calc R . . . .
C26 C 0.1349(3) 0.4978(4) 0.3729(7) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.108832 0.476546 0.395898 0.053 Uiso 1 1 calc R . . . .
H26B H 0.122304 0.529950 0.352055 0.053 Uiso 1 1 calc R . . . .
C27 C 0.1601(2) 0.4770(3) 0.2583(7) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.137894 0.472567 0.188603 0.047 Uiso 1 1 calc R . . . .
H27B H 0.173133 0.445150 0.279813 0.047 Uiso 1 1 calc R . . . .
C28 C 0.1994(2) 0.5113(2) 0.2155(6) 0.0241(14) Uani 1 1 d . . . . .
H28A H 0.219027 0.494183 0.153783 0.029 Uiso 1 1 calc R . . . .
H28B H 0.185682 0.539453 0.172552 0.029 Uiso 1 1 calc R . . . .
C29 C 0.23020(19) 0.5293(2) 0.3252(6) 0.0194(12) Uani 1 1 d . . . . .
C30 C 0.2740(2) 0.5509(2) 0.2941(6) 0.0212(13) Uani 1 1 d . . . . .
C31 C 0.2925(2) 0.5540(2) 0.1613(6) 0.0185(13) Uani 1 1 d . . . . .
C32 C 0.3128(2) 0.5125(2) 0.1007(6) 0.0189(13) Uani 1 1 d . . . . .
C33 C 0.3144(2) 0.4640(2) 0.1711(6) 0.0210(13) Uani 1 1 d . . . . .
H33A H 0.283336 0.449259 0.169184 0.025 Uiso 1 1 calc R . . . .
H33B H 0.322396 0.470071 0.260091 0.025 Uiso 1 1 calc R . . . .
C34 C 0.3496(3) 0.4276(3) 0.1156(6) 0.0327(17) Uani 1 1 d . . . . .
H34A H 0.381306 0.438381 0.134959 0.039 Uiso 1 1 calc R . . . .
H34B H 0.344912 0.395592 0.154487 0.039 Uiso 1 1 calc R . . . .
C35 C 0.3434(3) 0.4238(3) -0.0275(6) 0.0318(16) Uani 1 1 d . . . . .
H35A H 0.311176 0.414616 -0.047058 0.038 Uiso 1 1 calc R . . . .
H35B H 0.363978 0.398421 -0.061045 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3550(2) 0.4731(3) -0.0911(6) 0.0295(16) Uani 1 1 d . . . . .
H36A H 0.388797 0.477874 -0.090648 0.035 Uiso 1 1 calc R . . . .
H36B H 0.344672 0.472343 -0.179674 0.035 Uiso 1 1 calc R . . . .
C37 C 0.3315(2) 0.5165(3) -0.0230(6) 0.0234(14) Uani 1 1 d . . . . .
C38 C 0.3296(2) 0.5617(3) -0.0850(5) 0.0248(14) Uani 1 1 d . . . . .
H38 H 0.340614 0.564279 -0.168680 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3116(2) 0.6030(3) -0.0250(6) 0.0265(15) Uani 1 1 d . . . . .
H39 H 0.312051 0.633165 -0.066865 0.032 Uiso 1 1 calc R . . . .
C40 C 0.2927(2) 0.5994(3) 0.0991(6) 0.0219(14) Uani 1 1 d . . . . .
C41 C 0.2356(2) 0.7434(2) 0.4268(6) 0.0225(14) Uani 1 1 d . . . . .
C42 C 0.2327(3) 0.7529(3) 0.5591(6) 0.0306(16) Uani 1 1 d . . . . .
H42 H 0.236754 0.727608 0.618001 0.037 Uiso 1 1 calc R . . . .
C43 C 0.2239(3) 0.8005(3) 0.6011(6) 0.0319(17) Uani 1 1 d . . . . .
H43 H 0.220629 0.806164 0.688592 0.038 Uiso 1 1 calc R . . . .
C44 C 0.2197(2) 0.8397(2) 0.5173(6) 0.0210(13) Uani 1 1 d . . . . .
C45 C 0.2123(3) 0.8907(3) 0.5705(7) 0.0304(16) Uani 1 1 d . . . . .
H45A H 0.188058 0.889140 0.635958 0.036 Uiso 1 1 calc R . . . .
H45B H 0.241118 0.901295 0.611689 0.036 Uiso 1 1 calc R . . . .
C46 C 0.1983(2) 0.9288(3) 0.4732(7) 0.0312(16) Uani 1 1 d . . . . .
H46A H 0.202528 0.961410 0.508857 0.037 Uiso 1 1 calc R . . . .
H46B H 0.165334 0.924827 0.451158 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2287(2) 0.9229(3) 0.3531(6) 0.0263(15) Uani 1 1 d . . . . .
H47A H 0.221613 0.948810 0.292283 0.032 Uiso 1 1 calc R . . . .
H47B H 0.261736 0.925083 0.375650 0.032 Uiso 1 1 calc R . . . .
C48 C 0.2183(2) 0.8729(2) 0.2934(6) 0.0235(14) Uani 1 1 d . . . . .
H48A H 0.186789 0.873415 0.257886 0.028 Uiso 1 1 calc R . . . .
H48B H 0.240082 0.867426 0.223215 0.028 Uiso 1 1 calc R . . . .
C49 C 0.2221(2) 0.8302(2) 0.3867(5) 0.0178(13) Uani 1 1 d . . . . .
C50 C 0.22862(19) 0.7827(2) 0.3408(5) 0.0166(12) Uani 1 1 d . . . . .
C51 C 0.2297(2) 0.7719(2) 0.1992(6) 0.0176(12) Uani 1 1 d . . . . .
C52 C 0.1870(2) 0.7712(2) 0.1297(6) 0.0206(13) Uani 1 1 d . . . . .
C53 C 0.1406(2) 0.7765(3) 0.1994(7) 0.0260(14) Uani 1 1 d D . . . .
H53A H 0.135423 0.811017 0.217904 0.031 Uiso 0.527(18) 1 calc R . P A 1
H53B H 0.142707 0.759307 0.280651 0.031 Uiso 0.527(18) 1 calc R . P A 1
H53C H 0.142588 0.804388 0.257094 0.031 Uiso 0.473(18) 1 calc R . P A 2
H53D H 0.135379 0.747367 0.251037 0.031 Uiso 0.473(18) 1 calc R . P A 2
C54 C 0.0977(5) 0.7565(7) 0.1243(13) 0.035(3) Uani 0.527(18) 1 d D U P A 1
H54A H 0.098285 0.720863 0.123172 0.041 Uiso 0.527(18) 1 calc R . P A 1
H54B H 0.068701 0.767001 0.165185 0.041 Uiso 0.527(18) 1 calc R . P A 1
C54A C 0.0985(5) 0.7837(7) 0.1101(16) 0.037(3) Uani 0.473(18) 1 d D U P A 2
H54C H 0.069775 0.776373 0.156676 0.044 Uiso 0.473(18) 1 calc R . P A 2
H54D H 0.097107 0.817862 0.083697 0.044 Uiso 0.473(18) 1 calc R . P A 2
C55 C 0.1000(5) 0.7764(7) -0.0120(13) 0.034(3) Uani 0.527(18) 1 d D U P A 1
H55A H 0.072908 0.764562 -0.059492 0.041 Uiso 0.527(18) 1 calc R . P A 1
H55B H 0.098230 0.811960 -0.009289 0.041 Uiso 0.527(18) 1 calc R . P A 1
C55A C 0.1010(6) 0.7515(8) -0.0076(15) 0.039(4) Uani 0.473(18) 1 d D U P A 2
H55C H 0.100712 0.717213 0.018049 0.047 Uiso 0.473(18) 1 calc R . P A 2
H55D H 0.073588 0.757327 -0.060948 0.047 Uiso 0.473(18) 1 calc R . P A 2
C56 C 0.1436(3) 0.7617(3) -0.0809(7) 0.042(2) Uani 1 1 d D . . . .
H56A H 0.147570 0.783379 -0.153819 0.050 Uiso 0.527(18) 1 calc R . P A 1
H56B H 0.139173 0.728694 -0.113946 0.050 Uiso 0.527(18) 1 calc R . P A 1
H56C H 0.139964 0.793273 -0.122840 0.050 Uiso 0.473(18) 1 calc R . P A 2
H56D H 0.146666 0.736968 -0.147294 0.050 Uiso 0.473(18) 1 calc R . P A 2
C57 C 0.1879(2) 0.7625(3) -0.0038(6) 0.0293(16) Uani 1 1 d . . . . .
C58 C 0.2314(3) 0.7546(3) -0.0614(6) 0.0302(16) Uani 1 1 d . . . . .
H58 H 0.232604 0.749951 -0.149630 0.036 Uiso 1 1 calc R . . . .
C59 C 0.2725(2) 0.7535(3) 0.0067(6) 0.0276(15) Uani 1 1 d . . . . .
H59 H 0.300671 0.747230 -0.035488 0.033 Uiso 1 1 calc R . . . .
C60 C 0.2726(2) 0.7615(2) 0.1394(6) 0.0213(14) Uani 1 1 d . . . . .
C61 C 0.3492(3) 0.9135(3) 0.1813(9) 0.056(2) Uani 1 1 d . . . . .
H61A H 0.373225 0.938330 0.192896 0.067 Uiso 1 1 calc R . . . .
H61B H 0.333317 0.908598 0.262690 0.067 Uiso 1 1 calc R . . . .
C62 C 0.3142(2) 0.9302(3) 0.0816(7) 0.0345(17) Uani 1 1 d . . . . .
H62A H 0.284334 0.938752 0.120428 0.041 Uiso 1 1 calc R . . . .
H62B H 0.326064 0.958256 0.034225 0.041 Uiso 1 1 calc R . . . .
C63 C 0.3095(2) 0.8860(3) -0.0033(7) 0.0317(16) Uani 1 1 d . . . . .
H63A H 0.303559 0.895572 -0.091301 0.038 Uiso 1 1 calc R . . . .
H63B H 0.284298 0.864749 0.025771 0.038 Uiso 1 1 calc R . . . .
C64 C 0.3570(3) 0.8607(3) 0.0093(7) 0.0334(17) Uani 1 1 d . . . . .
H64A H 0.354324 0.825844 -0.009218 0.040 Uiso 1 1 calc R . . . .
H64B H 0.379838 0.875128 -0.048475 0.040 Uiso 1 1 calc R . . . .
C65 C 0.4206(3) 0.8477(3) 0.5461(7) 0.0383(19) Uani 1 1 d . . . . .
H65A H 0.443167 0.874236 0.537393 0.046 Uiso 1 1 calc R . . . .
H65B H 0.436815 0.816713 0.533296 0.046 Uiso 1 1 calc R . . . .
C66 C 0.3981(3) 0.8491(3) 0.6746(8) 0.0420(19) Uani 1 1 d . . . . .
H66A H 0.395069 0.882506 0.705730 0.050 Uiso 1 1 calc R . . . .
H66B H 0.415671 0.829815 0.736375 0.050 Uiso 1 1 calc R . . . .
C67 C 0.3497(2) 0.8261(3) 0.6477(6) 0.0384(19) Uani 1 1 d . . . . .
H67A H 0.351229 0.790509 0.648092 0.046 Uiso 1 1 calc R . . . .
H67B H 0.326473 0.836852 0.709896 0.046 Uiso 1 1 calc R . . . .
C68 C 0.3388(2) 0.8453(3) 0.5175(7) 0.0349(17) Uani 1 1 d . . . . .
H68A H 0.319845 0.821786 0.470429 0.042 Uiso 1 1 calc R . . . .
H68B H 0.321405 0.875895 0.523714 0.042 Uiso 1 1 calc R . . . .
C69 C 0.4515(3) 0.5725(3) 0.4432(7) 0.0373(18) Uani 1 1 d . . . . .
H69A H 0.440713 0.604704 0.416565 0.045 Uiso 1 1 calc R . . . .
H69B H 0.485594 0.572557 0.444867 0.045 Uiso 1 1 calc R . . . .
C70 C 0.4321(3) 0.5600(3) 0.5747(7) 0.044(2) Uani 1 1 d . . . . .
H70A H 0.402415 0.576482 0.590244 0.053 Uiso 1 1 calc R . . . .
H70B H 0.454209 0.568782 0.641816 0.053 Uiso 1 1 calc R . . . .
C71 C 0.4257(3) 0.5044(3) 0.5660(7) 0.045(2) Uani 1 1 d . . . . .
H71A H 0.454736 0.487162 0.585373 0.054 Uiso 1 1 calc R . . . .
H71B H 0.401134 0.493034 0.623238 0.054 Uiso 1 1 calc R . . . .
C72 C 0.4120(3) 0.4981(3) 0.4289(8) 0.044(2) Uani 1 1 d . . . . .
H72A H 0.421756 0.465998 0.398334 0.053 Uiso 1 1 calc R . . . .
H72B H 0.378176 0.500720 0.419756 0.053 Uiso 1 1 calc R . . . .
C73 C 0.4561(3) 0.5708(3) -0.0765(7) 0.0376(19) Uani 1 1 d . . . . .
H73A H 0.435994 0.598407 -0.098048 0.045 Uiso 1 1 calc R . . . .
H73B H 0.446123 0.542520 -0.126061 0.045 Uiso 1 1 calc R . . . .
C74 C 0.5058(3) 0.5827(4) -0.1048(9) 0.067(3) Uani 1 1 d . . . . .
H74A H 0.523740 0.553307 -0.124077 0.080 Uiso 1 1 calc R . . . .
H74B H 0.508301 0.605393 -0.176276 0.080 Uiso 1 1 calc R . . . .
C75 C 0.5219(3) 0.6055(4) 0.0141(9) 0.064(3) Uani 1 1 d . . . . .
H75A H 0.513714 0.640054 0.016682 0.076 Uiso 1 1 calc R . . . .
H75B H 0.555738 0.602172 0.023690 0.076 Uiso 1 1 calc R . . . .
C76 C 0.4960(3) 0.5769(4) 0.1178(8) 0.062(3) Uani 1 1 d . . . . .
H76A H 0.514656 0.549206 0.146850 0.075 Uiso 1 1 calc R . . . .
H76B H 0.489086 0.597866 0.190574 0.075 Uiso 1 1 calc R . . . .
C77 C 0.1876(3) 0.6285(4) -0.0768(8) 0.056(3) Uani 1 1 d D . . . .
H77A H 0.221088 0.633933 -0.065759 0.068 Uiso 0.668(18) 1 calc R . P B 1
H77B H 0.175313 0.653221 -0.134818 0.068 Uiso 0.668(18) 1 calc R . P B 1
H77C H 0.216602 0.609973 -0.068427 0.068 Uiso 0.332(18) 1 calc R . P B 2
H77D H 0.195382 0.661468 -0.105115 0.068 Uiso 0.332(18) 1 calc R . P B 2
C78 C 0.1789(5) 0.5802(5) -0.1254(13) 0.057(4) Uani 0.668(18) 1 d D U P B 1
H78A H 0.200365 0.556488 -0.088425 0.068 Uiso 0.668(18) 1 calc R . P B 1
H78B H 0.181732 0.579379 -0.218055 0.068 Uiso 0.668(18) 1 calc R . P B 1
C78A C 0.1565(9) 0.6046(10) -0.171(2) 0.066(6) Uani 0.332(18) 1 d D U P B 2
H78C H 0.174243 0.586225 -0.234512 0.079 Uiso 0.332(18) 1 calc R . P B 2
H78D H 0.136445 0.628269 -0.214345 0.079 Uiso 0.332(18) 1 calc R . P B 2
C79 C 0.1278(3) 0.5703(4) -0.0830(9) 0.054(3) Uani 1 1 d D . . . .
H79A H 0.105737 0.578605 -0.150405 0.065 Uiso 0.668(18) 1 calc R . P B 1
H79B H 0.123551 0.536091 -0.059407 0.065 Uiso 0.668(18) 1 calc R . P B 1
H79C H 0.097861 0.561362 -0.120829 0.065 Uiso 0.332(18) 1 calc R . P B 2
H79D H 0.145208 0.540740 -0.061379 0.065 Uiso 0.332(18) 1 calc R . P B 2
C80 C 0.1217(2) 0.6035(3) 0.0316(7) 0.0333(17) Uani 1 1 d . . . . .
H80A H 0.095319 0.625568 0.018787 0.040 Uiso 1 1 calc R . . . .
H80B H 0.116188 0.584349 0.108438 0.040 Uiso 1 1 calc R . . . .
C81 C 0.0892(3) 0.6496(4) 0.3349(9) 0.055(3) Uani 1 1 d . . . . .
H81A H 0.073574 0.617884 0.334892 0.066 Uiso 1 1 calc R . . . .
H81B H 0.082196 0.666104 0.254770 0.066 Uiso 1 1 calc R . . . .
C82 C 0.0725(3) 0.6805(4) 0.4482(9) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.046895 0.664408 0.492896 0.072 Uiso 1 1 calc R . . . .
H82B H 0.062145 0.712677 0.419929 0.072 Uiso 1 1 calc R . . . .
C83 C 0.1160(3) 0.6847(4) 0.5343(8) 0.054(2) Uani 1 1 d . . . . .
H83A H 0.130870 0.716556 0.525555 0.064 Uiso 1 1 calc R . . . .
H83B H 0.107984 0.679226 0.623526 0.064 Uiso 1 1 calc R . . . .
C84 C 0.1473(3) 0.6441(3) 0.4835(8) 0.047(2) Uani 1 1 d . . . . .
H84A H 0.180168 0.651231 0.500434 0.056 Uiso 1 1 calc R . . . .
H84B H 0.139356 0.612793 0.522319 0.056 Uiso 1 1 calc R . . . .
O13 O 0.4822(8) 1.0182(8) -0.054(2) 0.261(14) Uani 0.561(10) 1 d . U P C -1
C1A C 0.4583(8) 0.9731(9) -0.087(3) 0.264(14) Uani 0.561(10) 1 d G U P C -1
H1AA H 0.424727 0.978606 -0.094090 0.317 Uiso 0.561(10) 1 calc R . P C -1
H1AB H 0.463913 0.948146 -0.022658 0.317 Uiso 0.561(10) 1 calc R . P C -1
C1B C 0.4786(11) 0.9569(11) -0.217(3) 0.257(14) Uani 0.561(10) 1 d G U P C -1
H1BA H 0.461836 0.971874 -0.287749 0.308 Uiso 0.561(10) 1 calc R . P C -1
H1BB H 0.477915 0.921452 -0.226184 0.308 Uiso 0.561(10) 1 calc R . P C -1
C1C C 0.5294(10) 0.9762(10) -0.208(3) 0.247(14) Uani 0.561(10) 1 d G U P C -1
H1CA H 0.549263 0.954064 -0.158944 0.297 Uiso 0.561(10) 1 calc R . P C -1
H1CB H 0.543019 0.981290 -0.291872 0.297 Uiso 0.561(10) 1 calc R . P C -1
C1D C 0.5221(10) 1.0251(9) -0.137(3) 0.238(14) Uani 0.561(10) 1 d G U P C -1
H1DA H 0.549829 1.033520 -0.087495 0.285 Uiso 0.561(10) 1 calc R . P C -1
H1DB H 0.515964 1.051387 -0.197617 0.285 Uiso 0.561(10) 1 calc R . P C -1
O14 O 0.4593(5) 0.9627(6) 0.3535(19) 0.121(6) Uani 0.488(9) 1 d . U P D -1
C1E C 0.4684(5) 1.0127(7) 0.314(2) 0.116(7) Uani 0.488(9) 1 d G U P D -1
H1EA H 0.441645 1.033491 0.334526 0.139 Uiso 0.488(9) 1 calc R . P D -1
H1EB H 0.474166 1.014264 0.222965 0.139 Uiso 0.488(9) 1 calc R . P D -1
C1F C 0.5120(6) 1.0295(6) 0.389(3) 0.118(7) Uani 0.488(9) 1 d G U P D -1
H1FA H 0.503580 1.042998 0.472135 0.142 Uiso 0.488(9) 1 calc R . P D -1
H1FB H 0.529896 1.053770 0.341477 0.142 Uiso 0.488(9) 1 calc R . P D -1
C1G C 0.5393(4) 0.9810(8) 0.403(2) 0.109(7) Uani 0.488(9) 1 d G U P D -1
H1GA H 0.557044 0.973514 0.325797 0.130 Uiso 0.488(9) 1 calc R . P D -1
H1GB H 0.560571 0.981878 0.475567 0.130 Uiso 0.488(9) 1 calc R . P D -1
C1H C 0.4993(6) 0.9441(6) 0.424(2) 0.099(7) Uani 0.488(9) 1 d G U P D -1
H1HA H 0.508147 0.911905 0.392342 0.119 Uiso 0.488(9) 1 calc R . P D -1
H1HB H 0.491813 0.941493 0.514307 0.119 Uiso 0.488(9) 1 calc R . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Na1 3.590(3) . ?
La1 Na2 3.616(2) . ?
La1 Na3 3.595(2) . ?
La1 O1 2.397(4) . ?
La1 O2 2.443(5) . ?
La1 O3 2.408(5) . ?
La1 O4 2.409(4) . ?
La1 O5 2.405(4) . ?
La1 O6 2.422(5) . ?
La1 C21 3.136(6) . ?
Na1 O1 2.319(5) . ?
Na1 O6 2.232(5) . ?
Na1 O7 2.311(5) . ?
Na1 O8 2.387(6) . ?
Na1 C11 2.895(7) . ?
Na1 C20 2.975(6) . ?
Na2 O2 2.262(5) . ?
Na2 O3 2.333(5) . ?
Na2 O9 2.377(5) . ?
Na2 O10 2.340(5) . ?
Na2 C31 2.896(6) . ?
Na2 C32 3.015(6) . ?
Na2 C40 3.029(6) . ?
Na3 O4 2.246(5) . ?
Na3 O5 2.297(5) . ?
Na3 O11 2.332(5) . ?
Na3 O12 2.360(5) . ?
Na3 C51 3.091(7) . ?
O1 C1 1.342(7) . ?
O2 C12 1.336(8) . ?
O3 C21 1.338(7) . ?
O4 C40 1.339(8) . ?
O5 C41 1.343(8) . ?
O6 C60 1.331(7) . ?
O7 C61 1.425(9) . ?
O7 C64 1.435(8) . ?
O8 C65 1.458(9) . ?
O8 C68 1.432(8) . ?
O9 C69 1.428(9) . ?
O9 C72 1.426(9) . ?
O10 C73 1.429(8) . ?
O10 C76 1.439(9) . ?
O11 C77 1.413(10) . ?
O11 C80 1.414(8) . ?
O12 C81 1.409(9) . ?
O12 C84 1.430(9) . ?
C1 C2 1.411(9) . ?
C1 C10 1.390(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(9) . ?
C4 C5 1.507(8) . ?
C4 C9 1.419(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.496(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.507(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(8) . ?
C9 C10 1.413(8) . ?
C10 C11 1.481(8) . ?
C11 C12 1.417(8) . ?
C11 C20 1.422(8) . ?
C12 C13 1.395(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(9) . ?
C15 C16 1.520(9) . ?
C15 C20 1.402(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(8) . ?
C21 C22 1.401(9) . ?
C21 C30 1.415(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(9) . ?
C24 C25 1.502(9) . ?
C24 C29 1.387(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.519(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.504(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.523(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(8) . ?
C29 C30 1.414(8) . ?
C30 C31 1.484(8) . ?
C31 C32 1.419(9) . ?
C31 C40 1.395(9) . ?
C32 C33 1.511(8) . ?
C32 C37 1.401(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.507(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.534(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.530(9) . ?
C37 C38 1.392(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.405(9) . ?
C41 C42 1.407(9) . ?
C41 C50 1.411(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(9) . ?
C44 C45 1.509(9) . ?
C44 C49 1.389(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.504(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.532(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.525(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.518(8) . ?
C49 C50 1.392(9) . ?
C50 C51 1.506(8) . ?
C51 C52 1.413(8) . ?
C51 C60 1.401(8) . ?
C52 C53 1.513(8) . ?
C52 C57 1.413(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C54 1.550(13) . ?
C53 C54A 1.530(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.523(17) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A C55A 1.511(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.487(15) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56 1.459(17) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56 H56D 0.9700 . ?
C56 C57 1.494(9) . ?
C57 C58 1.393(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.367(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.401(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.508(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.500(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.520(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.487(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.537(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.488(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.517(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.527(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.493(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.480(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.460(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.522(12) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C77 H77D 0.9700 . ?
C77 C78 1.429(15) . ?
C77 C78A 1.48(2) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.541(16) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C78A C79 1.54(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C79 H79D 0.9700 . ?
C79 C80 1.509(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.527(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.531(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.514(12) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
O13 C1A 1.4432 . ?
O13 C1D 1.4431 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.5353 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.5387 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.5355 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
O14 C1E 1.4430 . ?
O14 C1H 1.4435 . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.5350 . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F C1G 1.5385 . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1G C1H 1.5344 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?

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
Na1 La1 Na2 116.37(6) . . ?
Na1 La1 Na3 118.95(6) . . ?
Na3 La1 Na2 106.77(6) . . ?
O1 La1 Na1 39.62(11) . . ?
O1 La1 Na2 107.92(11) . . ?
O1 La1 Na3 145.22(11) . . ?
O1 La1 O2 79.40(15) . . ?
O1 La1 O3 112.14(14) . . ?
O1 La1 O4 162.80(15) . . ?
O1 La1 O5 110.15(14) . . ?
O1 La1 O6 75.55(14) . . ?
O1 La1 C21 127.66(15) . . ?
O2 La1 Na1 78.40(11) . . ?
O2 La1 Na2 37.97(11) . . ?
O2 La1 Na3 129.70(11) . . ?
O2 La1 C21 94.87(15) . . ?
O3 La1 Na1 144.24(10) . . ?
O3 La1 Na2 39.53(11) . . ?
O3 La1 Na3 96.20(11) . . ?
O3 La1 O2 73.67(14) . . ?
O3 La1 O4 79.32(14) . . ?
O3 La1 O6 164.37(14) . . ?
O3 La1 C21 23.57(14) . . ?
O4 La1 Na1 124.16(11) . . ?
O4 La1 Na2 72.21(11) . . ?
O4 La1 Na3 37.82(11) . . ?
O4 La1 O2 92.31(15) . . ?
O4 La1 O6 90.39(14) . . ?
O4 La1 C21 67.64(15) . . ?
O5 La1 Na1 104.53(12) . . ?
O5 La1 Na2 137.79(11) . . ?
O5 La1 Na3 39.04(11) . . ?
O5 La1 O2 168.41(14) . . ?
O5 La1 O3 107.33(15) . . ?
O5 La1 O4 76.71(14) . . ?
O5 La1 O6 81.32(14) . . ?
O5 La1 C21 84.48(15) . . ?
O6 La1 Na1 37.62(10) . . ?
O6 La1 Na2 126.00(11) . . ?
O6 La1 Na3 82.30(10) . . ?
O6 La1 O2 95.24(14) . . ?
O6 La1 C21 156.14(15) . . ?
C21 La1 Na1 166.21(12) . . ?
C21 La1 Na2 57.66(12) . . ?
C21 La1 Na3 74.62(12) . . ?
O1 Na1 La1 41.24(12) . . ?
O1 Na1 O8 85.70(18) . . ?
O1 Na1 C11 64.26(17) . . ?
O1 Na1 C20 89.33(18) . . ?
O6 Na1 La1 41.50(12) . . ?
O6 Na1 O1 80.88(18) . . ?
O6 Na1 O7 99.99(19) . . ?
O6 Na1 O8 127.95(19) . . ?
O6 Na1 C11 101.43(19) . . ?
O6 Na1 C20 119.83(19) . . ?
O7 Na1 La1 140.75(15) . . ?
O7 Na1 O1 174.5(2) . . ?
O7 Na1 O8 89.54(19) . . ?
O7 Na1 C11 120.6(2) . . ?
O7 Na1 C20 94.88(19) . . ?
O8 Na1 La1 118.47(15) . . ?
O8 Na1 C11 117.15(19) . . ?
O8 Na1 C20 109.95(19) . . ?
C11 Na1 La1 72.72(14) . . ?
C11 Na1 C20 27.99(17) . . ?
C20 Na1 La1 99.80(14) . . ?
O2 Na2 La1 41.65(12) . . ?
O2 Na2 O3 78.53(18) . . ?
O2 Na2 O9 114.50(19) . . ?
O2 Na2 O10 99.5(2) . . ?
O2 Na2 C31 107.52(19) . . ?
O2 Na2 C32 130.96(19) . . ?
O2 Na2 C40 83.64(18) . . ?
O3 Na2 La1 41.07(12) . . ?
O3 Na2 O9 83.80(17) . . ?
O3 Na2 O10 168.34(19) . . ?
O3 Na2 C31 63.53(16) . . ?
O3 Na2 C32 86.04(17) . . ?
O3 Na2 C40 69.45(17) . . ?
O9 Na2 La1 114.08(14) . . ?
O9 Na2 C31 119.20(19) . . ?
O9 Na2 C32 109.57(19) . . ?
O9 Na2 C40 144.31(19) . . ?
O10 Na2 La1 140.30(17) . . ?
O10 Na2 O9 86.64(18) . . ?
O10 Na2 C31 127.5(2) . . ?
O10 Na2 C32 103.49(19) . . ?
O10 Na2 C40 121.98(19) . . ?
C31 Na2 La1 73.11(13) . . ?
C31 Na2 C32 27.68(17) . . ?
C31 Na2 C40 27.11(17) . . ?
C32 Na2 La1 100.70(13) . . ?
C32 Na2 C40 47.47(18) . . ?
C40 Na2 La1 58.69(13) . . ?
O4 Na3 La1 41.12(12) . . ?
O4 Na3 O5 82.22(18) . . ?
O4 Na3 O11 96.99(19) . . ?
O4 Na3 O12 146.9(2) . . ?
O4 Na3 C51 91.20(18) . . ?
O5 Na3 La1 41.25(12) . . ?
O5 Na3 O11 175.7(2) . . ?
O5 Na3 O12 93.63(19) . . ?
O5 Na3 C51 61.30(17) . . ?
O11 Na3 La1 137.49(15) . . ?
O11 Na3 O12 89.4(2) . . ?
O11 Na3 C51 114.5(2) . . ?
O12 Na3 La1 128.65(16) . . ?
O12 Na3 C51 115.6(2) . . ?
C51 Na3 La1 69.73(11) . . ?
Na1 O1 La1 99.14(17) . . ?
C1 O1 La1 119.1(4) . . ?
C1 O1 Na1 117.9(4) . . ?
Na2 O2 La1 100.37(17) . . ?
C12 O2 La1 116.4(4) . . ?
C12 O2 Na2 142.1(4) . . ?
Na2 O3 La1 99.40(17) . . ?
C21 O3 La1 110.4(3) . . ?
C21 O3 Na2 124.6(4) . . ?
Na3 O4 La1 101.06(17) . . ?
C40 O4 La1 120.5(3) . . ?
C40 O4 Na3 131.4(4) . . ?
Na3 O5 La1 99.71(17) . . ?
C41 O5 La1 117.1(4) . . ?
C41 O5 Na3 122.6(4) . . ?
Na1 O6 La1 100.88(17) . . ?
C60 O6 La1 114.4(4) . . ?
C60 O6 Na1 144.6(4) . . ?
C61 O7 Na1 122.6(5) . . ?
C61 O7 C64 107.7(6) . . ?
C64 O7 Na1 117.5(4) . . ?
C65 O8 Na1 121.8(4) . . ?
C68 O8 Na1 102.0(4) . . ?
C68 O8 C65 108.5(5) . . ?
C69 O9 Na2 106.4(4) . . ?
C72 O9 Na2 118.7(4) . . ?
C72 O9 C69 108.6(5) . . ?
C73 O10 Na2 127.5(4) . . ?
C73 O10 C76 108.6(5) . . ?
C76 O10 Na2 107.7(5) . . ?
C77 O11 Na3 118.8(5) . . ?
C77 O11 C80 108.2(6) . . ?
C80 O11 Na3 131.9(4) . . ?
C81 O12 Na3 134.4(5) . . ?
C81 O12 C84 106.2(6) . . ?
C84 O12 Na3 114.5(5) . . ?
O1 C1 C2 119.7(5) . . ?
O1 C1 C10 121.4(6) . . ?
C10 C1 C2 118.9(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.0(6) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 C9 117.7(5) . . ?
C9 C4 C5 121.2(6) . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.1(6) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 109.0(5) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.2(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.4(5) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C4 C9 C8 119.8(5) . . ?
C10 C9 C4 120.1(5) . . ?
C10 C9 C8 120.0(5) . . ?
C1 C10 C9 120.3(6) . . ?
C1 C10 C11 119.2(6) . . ?
C9 C10 C11 120.4(5) . . ?
C10 C11 Na1 98.3(4) . . ?
C12 C11 Na1 93.5(4) . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 C20 119.2(6) . . ?
C20 C11 Na1 79.1(3) . . ?
C20 C11 C10 121.4(6) . . ?
O2 C12 C11 120.7(5) . . ?
O2 C12 C13 120.6(6) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 C20 118.9(6) . . ?
C20 C15 C16 121.0(6) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.3(5) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 C16 109.3(6) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.3(5) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.9(5) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C11 C20 Na1 72.9(3) . . ?
C11 C20 C19 118.7(6) . . ?
C15 C20 Na1 99.5(4) . . ?
C15 C20 C11 120.4(6) . . ?
C15 C20 C19 120.7(6) . . ?
C19 C20 Na1 92.9(4) . . ?
O3 C21 La1 46.0(3) . . ?
O3 C21 C22 120.6(6) . . ?
O3 C21 C30 120.6(5) . . ?
C22 C21 La1 111.9(4) . . ?
C22 C21 C30 118.8(6) . . ?
C30 C21 La1 108.4(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 119.5(6) . . ?
C29 C24 C23 117.9(6) . . ?
C29 C24 C25 122.6(6) . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.9(6) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.2(6) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(6) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.5(5) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C24 C29 C28 120.1(5) . . ?
C24 C29 C30 121.9(6) . . ?
C30 C29 C28 117.9(6) . . ?
C21 C30 C31 117.8(5) . . ?
C29 C30 C21 118.8(6) . . ?
C29 C30 C31 123.4(5) . . ?
C30 C31 Na2 103.7(3) . . ?
C32 C31 Na2 80.8(3) . . ?
C32 C31 C30 121.0(5) . . ?
C40 C31 Na2 81.8(3) . . ?
C40 C31 C30 119.1(6) . . ?
C40 C31 C32 119.7(5) . . ?
C31 C32 Na2 71.5(3) . . ?
C31 C32 C33 119.4(5) . . ?
C33 C32 Na2 109.4(4) . . ?
C37 C32 Na2 88.9(4) . . ?
C37 C32 C31 120.2(6) . . ?
C37 C32 C33 120.3(6) . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.8(5) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.2(6) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 110.0(6) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 112.4(5) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C32 C37 C36 122.2(6) . . ?
C38 C37 C32 118.8(6) . . ?
C38 C37 C36 118.9(6) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
O4 C40 Na2 108.6(4) . . ?
O4 C40 C31 121.0(6) . . ?
O4 C40 C39 119.5(6) . . ?
C31 C40 Na2 71.1(3) . . ?
C31 C40 C39 119.5(6) . . ?
C39 C40 Na2 88.3(4) . . ?
O5 C41 C42 120.2(6) . . ?
O5 C41 C50 121.4(6) . . ?
C42 C41 C50 118.4(6) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.3(6) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 119.2(6) . . ?
C43 C44 C49 118.1(6) . . ?
C49 C44 C45 122.6(6) . . ?
C44 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 114.9(6) . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 C47 109.3(6) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 C46 108.6(5) . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 C47 114.0(5) . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C44 C49 C48 118.9(6) . . ?
C44 C49 C50 121.1(5) . . ?
C50 C49 C48 120.0(5) . . ?
C41 C50 C51 118.3(6) . . ?
C49 C50 C41 120.3(5) . . ?
C49 C50 C51 121.4(5) . . ?
C50 C51 Na3 96.7(4) . . ?
C52 C51 Na3 79.6(4) . . ?
C52 C51 C50 119.3(5) . . ?
C60 C51 Na3 92.3(4) . . ?
C60 C51 C50 119.6(5) . . ?
C60 C51 C52 121.1(6) . . ?
C51 C52 C53 120.0(5) . . ?
C57 C52 C51 119.6(6) . . ?
C57 C52 C53 120.3(6) . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 H53C 108.8 . . ?
C52 C53 H53D 108.8 . . ?
C52 C53 C54 114.2(8) . . ?
C52 C53 C54A 113.7(8) . . ?
H53A C53 H53B 107.6 . . ?
H53C C53 H53D 107.7 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C54A C53 H53C 108.8 . . ?
C54A C53 H53D 108.8 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 C53 108.3(11) . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C53 C54A H54C 109.1 . . ?
C53 C54A H54D 109.1 . . ?
H54C C54A H54D 107.8 . . ?
C55A C54A C53 112.6(13) . . ?
C55A C54A H54C 109.1 . . ?
C55A C54A H54D 109.1 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113.1(12) . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54A C55A H55C 109.5 . . ?
C54A C55A H55D 109.5 . . ?
H55C C55A H55D 108.1 . . ?
C56 C55A C54A 110.8(14) . . ?
C56 C55A H55C 109.5 . . ?
C56 C55A H55D 109.5 . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C55 C56 C57 116.0(8) . . ?
C55A C56 H56C 108.6 . . ?
C55A C56 H56D 108.6 . . ?
C55A C56 C57 114.9(9) . . ?
H56A C56 H56B 107.4 . . ?
H56C C56 H56D 107.5 . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C57 C56 H56C 108.6 . . ?
C57 C56 H56D 108.6 . . ?
C52 C57 C56 121.2(6) . . ?
C58 C57 C52 117.8(6) . . ?
C58 C57 C56 121.0(6) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.6(6) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(6) . . ?
C60 C59 H59 119.6 . . ?
O6 C60 C51 121.1(5) . . ?
O6 C60 C59 120.9(6) . . ?
C59 C60 C51 118.0(6) . . ?
O7 C61 H61A 109.8 . . ?
O7 C61 H61B 109.8 . . ?
O7 C61 C62 109.2(7) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 C61 102.9(6) . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
C62 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C62 C63 C64 103.5(6) . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
O7 C64 C63 104.3(6) . . ?
O7 C64 H64A 110.9 . . ?
O7 C64 H64B 110.9 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
O8 C65 H65A 110.5 . . ?
O8 C65 H65B 110.5 . . ?
O8 C65 C66 106.1(6) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C65 C66 C67 102.2(6) . . ?
H66A C66 H66B 109.2 . . ?
C67 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C66 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C68 C67 C66 102.1(6) . . ?
C68 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
O8 C68 C67 107.5(5) . . ?
O8 C68 H68A 110.2 . . ?
O8 C68 H68B 110.2 . . ?
C67 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
O9 C69 H69A 110.3 . . ?
O9 C69 H69B 110.3 . . ?
O9 C69 C70 107.2(6) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
C69 C70 C71 102.2(7) . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C70 C71 H71A 111.4 . . ?
C70 C71 H71B 111.4 . . ?
H71A C71 H71B 109.3 . . ?
C72 C71 C70 101.6(7) . . ?
C72 C71 H71A 111.4 . . ?
C72 C71 H71B 111.4 . . ?
O9 C72 C71 107.8(6) . . ?
O9 C72 H72A 110.1 . . ?
O9 C72 H72B 110.1 . . ?
C71 C72 H72A 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.5 . . ?
O10 C73 H73A 110.3 . . ?
O10 C73 H73B 110.3 . . ?
O10 C73 C74 107.0(6) . . ?
H73A C73 H73B 108.6 . . ?
C74 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
C73 C74 H74A 111.2 . . ?
C73 C74 H74B 111.2 . . ?
H74A C74 H74B 109.1 . . ?
C75 C74 C73 102.9(8) . . ?
C75 C74 H74A 111.2 . . ?
C75 C74 H74B 111.2 . . ?
C74 C75 H75A 111.0 . . ?
C74 C75 H75B 111.0 . . ?
C74 C75 C76 103.6(8) . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
O10 C76 C75 104.9(6) . . ?
O10 C76 H76A 110.8 . . ?
O10 C76 H76B 110.8 . . ?
C75 C76 H76A 110.8 . . ?
C75 C76 H76B 110.8 . . ?
H76A C76 H76B 108.8 . . ?
O11 C77 H77A 110.7 . . ?
O11 C77 H77B 110.7 . . ?
O11 C77 H77C 109.9 . . ?
O11 C77 H77D 109.9 . . ?
O11 C77 C78 105.3(9) . . ?
O11 C77 C78A 108.7(11) . . ?
H77A C77 H77B 108.8 . . ?
H77C C77 H77D 108.3 . . ?
C78 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
C78A C77 H77C 109.9 . . ?
C78A C77 H77D 109.9 . . ?
C77 C78 H78A 111.2 . . ?
C77 C78 H78B 111.2 . . ?
C77 C78 C79 102.9(9) . . ?
H78A C78 H78B 109.1 . . ?
C79 C78 H78A 111.2 . . ?
C79 C78 H78B 111.2 . . ?
C77 C78A H78C 111.6 . . ?
C77 C78A H78D 111.6 . . ?
C77 C78A C79 100.6(14) . . ?
H78C C78A H78D 109.4 . . ?
C79 C78A H78C 111.6 . . ?
C79 C78A H78D 111.6 . . ?
C78 C79 H79A 111.1 . . ?
C78 C79 H79B 111.1 . . ?
C78A C79 H79C 111.8 . . ?
C78A C79 H79D 111.8 . . ?
H79A C79 H79B 109.1 . . ?
H79C C79 H79D 109.5 . . ?
C80 C79 C78 103.3(7) . . ?
C80 C79 C78A 99.8(11) . . ?
C80 C79 H79A 111.1 . . ?
C80 C79 H79B 111.1 . . ?
C80 C79 H79C 111.8 . . ?
C80 C79 H79D 111.8 . . ?
O11 C80 C79 106.0(6) . . ?
O11 C80 H80A 110.5 . . ?
O11 C80 H80B 110.5 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
O12 C81 H81A 110.3 . . ?
O12 C81 H81B 110.3 . . ?
O12 C81 C82 107.0(7) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C81 C82 H82A 110.9 . . ?
C81 C82 H82B 110.9 . . ?
C81 C82 C83 104.1(7) . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 H82A 110.9 . . ?
C83 C82 H82B 110.9 . . ?
C82 C83 H83A 111.3 . . ?
C82 C83 H83B 111.3 . . ?
H83A C83 H83B 109.2 . . ?
C84 C83 C82 102.4(7) . . ?
C84 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
O12 C84 C83 104.3(7) . . ?
O12 C84 H84A 110.9 . . ?
O12 C84 H84B 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
C1D O13 C1A 109.5 . . ?
O13 C1A H1AA 110.4 . . ?
O13 C1A H1AB 110.4 . . ?
O13 C1A C1B 106.4 . . ?
H1AA C1A H1AB 108.6 . . ?
C1B C1A H1AA 110.4 . . ?
C1B C1A H1AB 110.4 . . ?
C1A C1B H1BA 111.5 . . ?
C1A C1B H1BB 111.5 . . ?
C1A C1B C1C 101.5 . . ?
H1BA C1B H1BB 109.3 . . ?
C1C C1B H1BA 111.5 . . ?
C1C C1B H1BB 111.5 . . ?
C1B C1C H1CA 111.5 . . ?
C1B C1C H1CB 111.5 . . ?
H1CA C1C H1CB 109.3 . . ?
C1D C1C C1B 101.5 . . ?
C1D C1C H1CA 111.5 . . ?
C1D C1C H1CB 111.5 . . ?
O13 C1D C1C 106.4 . . ?
O13 C1D H1DA 110.4 . . ?
O13 C1D H1DB 110.4 . . ?
C1C C1D H1DA 110.4 . . ?
C1C C1D H1DB 110.4 . . ?
H1DA C1D H1DB 108.6 . . ?
C1E O14 C1H 109.5 . . ?
O14 C1E H1EA 110.4 . . ?
O14 C1E H1EB 110.4 . . ?
O14 C1E C1F 106.4 . . ?
H1EA C1E H1EB 108.6 . . ?
C1F C1E H1EA 110.4 . . ?
C1F C1E H1EB 110.4 . . ?
C1E C1F H1FA 111.5 . . ?
C1E C1F H1FB 111.5 . . ?
C1E C1F C1G 101.5 . . ?
H1FA C1F H1FB 109.3 . . ?
C1G C1F H1FA 111.5 . . ?
C1G C1F H1FB 111.5 . . ?
C1F C1G H1GA 111.5 . . ?
C1F C1G H1GB 111.5 . . ?
H1GA C1G H1GB 109.3 . . ?
C1H C1G C1F 101.5 . . ?
C1H C1G H1GA 111.5 . . ?
C1H C1G H1GB 111.5 . . ?
O14 C1H C1G 106.4 . . ?
O14 C1H H1HA 110.4 . . ?
O14 C1H H1HB 110.4 . . ?
C1G C1H H1HA 110.4 . . ?
C1G C1H H1HB 110.4 . . ?
H1HA C1H H1HB 108.6 . . ?

_olex2_date_sample_data_collection 2020-08-29
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.773
