# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_0415_a
_database_code_depnum_ccdc_archive 'CCDC 2277059'
loop_
_audit_author_name
_audit_author_address
JIANG
;zhejiang normal university
China
;
_audit_update_record             
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_sum            'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_weight         3415.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7445(8)
_cell_length_b                   17.3494(9)
_cell_length_c                   24.9567(12)
_cell_angle_alpha                95.246(3)
_cell_angle_beta                 98.520(3)
_cell_angle_gamma                107.176(3)
_cell_volume                     6374.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.199
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    29.853
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3314
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.463
_diffrn_reflns_theta_min         2.693
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12170
_reflns_number_total             23216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.763
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         23216
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-O13 = N2-O27
 1.25 with sigma of 0.02
 N2-O53
 1.24 with sigma of 0.02
 O37-H37
 0.87 with sigma of 0.01
 O52-H52
 0.87 with sigma of 0.01
 C79-H37
 1.898624 with sigma of 0.02
 Nd7-H37
 3.06632 with sigma of 0.02
 C6-H52
 1.863688 with sigma of 0.02
 Nd3-H52
 2.908279 with sigma of 0.02
 N2-O13 \\sim N2-O53 \\sim N2-O27
 with sigma of 0.02
 O13-O53 \\sim O53-O27 \\sim O27-O13
 with sigma of 0.04
3. Restrained planarity
 O13, O27, O53, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O13 \\sim O27 \\sim O53 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3_16 \\sim C4_16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O13 \\sim N2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O52 \\sim C6: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C2_20 \\sim C1_20 \\sim C3_20 \\sim C4_20 \\sim C5_20: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_19 \\sim C1_19 \\sim C2_19 \\sim C4_19 \\sim C5_19: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_21 \\sim C1_21 \\sim C2_21 \\sim C4_21 \\sim C5_21: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O13, O27, O53, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O25(H25A,H25B), C5(H5A,H5B,H5C)
6.b Rotating group:
 O35(H35A,H35B), O47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3),
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C19(H19A,H19B,H19C), C47(H47C,H47D,H47E), C6(H6A,H6B,
 H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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
Nd1 Nd 0.40693(6) 0.27847(5) 0.70483(3) 0.0480(2) Uani 1 1 d . . . . .
Nd6 Nd 0.03340(6) 0.21954(5) 0.71249(3) 0.0487(2) Uani 1 1 d . . . . .
Nd8 Nd 0.46385(6) 0.52378(5) 0.74929(3) 0.0473(2) Uani 1 1 d . . . . .
Nd2 Nd 0.08480(6) 0.46482(5) 0.75693(4) 0.0547(2) Uani 1 1 d . . . . .
Nd7 Nd 0.04253(7) 0.05335(5) 0.81825(4) 0.0549(2) Uani 1 1 d D . . . .
Nd3 Nd 0.33200(7) 0.42987(5) 0.61090(3) 0.0550(2) Uani 1 1 d D . . . .
Nd9 Nd 0.29909(7) 0.03151(5) 0.67236(3) 0.0528(2) Uani 1 1 d . . . . .
Nd4 Nd 0.15883(6) 0.30349(5) 0.84949(3) 0.0461(2) Uani 1 1 d . . . . .
Nd5 Nd 0.42725(6) 0.12057(5) 0.81170(3) 0.0528(2) Uani 1 1 d . . . . .
Fe1 Fe 0.24614(15) 0.37037(12) 0.73317(9) 0.0438(5) Uani 1 1 d . . . . .
Fe2 Fe 0.22464(16) 0.16697(12) 0.76140(9) 0.0452(5) Uani 1 1 d . . . . .
O30 O 0.3085(7) 0.4775(6) 0.7030(4) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.2771(6) 0.3210(6) 0.6655(4) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.3579(7) 0.2259(5) 0.7896(4) 0.049(2) Uani 1 1 d . . . . .
O35 O -0.0560(8) 0.3946(8) 0.6848(6) 0.080(4) Uani 1 1 d . . . . .
H35A H -0.081374 0.431653 0.663172 0.119 Uiso 1 1 d R U . . .
H35B H -0.110842 0.367441 0.700107 0.119 Uiso 1 1 d R U . . .
O25 O 0.5815(8) 0.1185(8) 0.7974(5) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.592816 0.157583 0.824168 0.112 Uiso 1 1 d R U . . .
H25B H 0.620336 0.119913 0.769908 0.112 Uiso 1 1 d R U . . .
O37 O 0.0887(9) 0.1052(7) 0.9191(4) 0.073(4) Uani 1 1 d D . . . .
H37 H 0.141(6) 0.141(10) 0.9331(14) 0.109 Uiso 1 1 d D U . . .
C79 C 0.0428(19) 0.0817(17) 0.9643(11) 0.137(11) Uani 1 1 d D . . . .
H79A H -0.016843 0.089511 0.957686 0.205 Uiso 1 1 calc R U . . .
H79B H 0.078694 0.115564 0.998405 0.205 Uiso 1 1 calc R U . . .
H79C H 0.035581 0.024265 0.967123 0.205 Uiso 1 1 calc R U . . .
O18 O 0.2705(7) 0.0665(6) 0.7650(4) 0.052(2) Uani 1 1 d . . . . .
O47 O 0.5405(7) 0.3330(7) 0.7862(5) 0.064(3) Uani 1 1 d . . . . .
H47A H 0.559505 0.386903 0.790896 0.097 Uiso 1 1 d R U . . .
H47B H 0.587752 0.319659 0.778332 0.097 Uiso 1 1 d R U . . .
O24 O 0.1907(6) 0.2660(6) 0.7569(4) 0.044(2) Uani 1 1 d . . . . .
O51 O 0.2620(7) 0.1595(5) 0.6853(4) 0.045(2) Uani 1 1 d . . . . .
O14 O 0.0277(7) 0.1811(5) 0.8044(4) 0.050(2) Uani 1 1 d . . . . .
O34 O 0.0938(7) 0.0993(6) 0.7325(4) 0.055(3) Uani 1 1 d . . . . .
O4 O 0.1920(7) 0.1626(5) 0.8363(4) 0.049(2) Uani 1 1 d . . . . .
O36 O 0.4571(7) 0.4153(6) 0.6780(4) 0.053(3) Uani 1 1 d . . . . .
O6 O 0.2189(7) 0.4264(5) 0.7996(4) 0.045(2) Uani 1 1 d . . . . .
O43 O 0.5490(9) 0.2878(8) 0.6736(6) 0.076(4) Uani 1 1 d . . . . .
O49 O 0.3776(9) 0.2461(8) 0.6048(5) 0.079(4) Uani 1 1 d . . . . .
C19 C 0.6645(19) 0.2572(17) 0.6317(12) 0.132(11) Uani 1 1 d . . . . .
H19A H 0.699888 0.307475 0.620080 0.197 Uiso 1 1 calc R U . . .
H19B H 0.662294 0.210228 0.605906 0.197 Uiso 1 1 calc R U . . .
H19C H 0.693037 0.252532 0.668378 0.197 Uiso 1 1 calc R U . . .
C33 C 0.5719(19) 0.2595(13) 0.6327(13) 0.107(10) Uani 1 1 d . . . . .
C47 C 0.3699(17) 0.1988(15) 0.5123(9) 0.117(10) Uani 1 1 d . . . . .
H47C H 0.355698 0.139732 0.502961 0.175 Uiso 1 1 calc R U . . .
H47D H 0.407086 0.226654 0.487342 0.175 Uiso 1 1 calc R U . . .
H47E H 0.313628 0.212856 0.508875 0.175 Uiso 1 1 calc R U . . .
C54 C 0.4213(17) 0.2254(13) 0.5706(7) 0.085(6) Uani 1 1 d . . . . .
C63 C 0.5105(17) 0.2241(13) 0.5811(11) 0.095(8) Uani 1 1 d . . . . .
H63 H 0.532097 0.198704 0.552984 0.114 Uiso 1 1 calc R U . . .
O8 O 0.3777(6) 0.3872(5) 0.7676(4) 0.046(2) Uani 1 1 d . . . . .
O50 O 0.1208(7) 0.3654(6) 0.6943(4) 0.047(2) Uani 1 1 d . . . . .
O12 O 0.0409(7) 0.3334(6) 0.7829(4) 0.052(2) Uani 1 1 d . . . . .
O52 O 0.4624(9) 0.4488(8) 0.5648(5) 0.080(4) Uani 1 1 d D U . . .
H52 H 0.512(2) 0.481(9) 0.585(3) 0.119 Uiso 1 1 d D U . . .
C6 C 0.4856(19) 0.4102(15) 0.5204(10) 0.120(7) Uani 1 1 d D U . . .
H6A H 0.434491 0.393588 0.489586 0.180 Uiso 1 1 calc R U . . .
H6B H 0.500582 0.361920 0.530683 0.180 Uiso 1 1 calc R U . . .
H6C H 0.538087 0.447796 0.509603 0.180 Uiso 1 1 calc R U . . .
O13 O -0.2635(6) 0.0799(7) 0.6396(4) 0.067(2) Uani 1 1 d D U . . .
O27 O -0.1375(9) 0.1957(8) 0.7224(5) 0.086(3) Uani 1 1 d D U . . .
O53 O -0.0883(8) 0.0879(7) 0.6666(5) 0.079(3) Uani 1 1 d D U . . .
N2 N -0.1683(7) 0.1199(7) 0.6759(5) 0.078(2) Uani 1 1 d D U . . .
O55 O 0.4327(7) 0.1482(6) 0.7182(4) 0.052(2) Uani 1 1 d . . . . .
O1_13 O 0.5661(8) 0.4979(6) 0.8228(5) 0.059(3) Uani 1 1 d . . . . .
O2_13 O 0.6192(8) 0.5674(7) 0.7320(5) 0.063(3) Uani 1 1 d . . . . .
C1_13 C 0.6802(14) 0.5236(12) 0.9019(7) 0.077(5) Uani 1 1 d . . . . .
H1A_13 H 0.685380 0.468515 0.899004 0.115 Uiso 1 1 calc R U . . .
H1B_13 H 0.635392 0.527043 0.924604 0.115 Uiso 1 1 calc R U . . .
H1C_13 H 0.738987 0.563176 0.918618 0.115 Uiso 1 1 calc R U . . .
C2_13 C 0.6521(13) 0.5413(10) 0.8481(8) 0.066(5) Uani 1 1 d . . . . .
C3_13 C 0.7059(12) 0.5945(11) 0.8208(8) 0.068(5) Uani 1 1 d . . . . .
H3_13 H 0.762235 0.628352 0.841753 0.082 Uiso 1 1 calc R U . . .
C4_13 C 0.6889(14) 0.6057(13) 0.7661(8) 0.075(5) Uani 1 1 d . . . . .
C5_13 C 0.7664(13) 0.6639(15) 0.7433(9) 0.091(7) Uani 1 1 d . . . . .
H5A_13 H 0.755133 0.651155 0.703307 0.137 Uiso 1 1 calc R U . . .
H5B_13 H 0.824190 0.656867 0.758568 0.137 Uiso 1 1 calc R U . . .
H5C_13 H 0.768644 0.720478 0.753603 0.137 Uiso 1 1 calc R U . . .
O1_14 O 0.1347(9) -0.0311(6) 0.8063(5) 0.070(3) Uani 1 1 d . . . . .
O2_14 O -0.0095(9) -0.0698(7) 0.8600(5) 0.073(4) Uani 1 1 d . . . . .
C1_14 C 0.2090(18) -0.1279(13) 0.7919(11) 0.115(10) Uani 1 1 d . . . . .
H1A_14 H 0.266064 -0.096250 0.816039 0.173 Uiso 1 1 calc R U . . .
H1B_14 H 0.212029 -0.117126 0.754235 0.173 Uiso 1 1 calc R U . . .
H1C_14 H 0.198696 -0.186154 0.793419 0.173 Uiso 1 1 calc R U . . .
C2_14 C 0.1317(15) -0.1035(10) 0.8104(8) 0.077(6) Uani 1 1 d . . . . .
C3_14 C 0.0683(14) -0.1562(11) 0.8331(8) 0.077(6) Uani 1 1 d . . . . .
H3_14 H 0.067678 -0.211377 0.830610 0.092 Uiso 1 1 calc R U . . .
C4_14 C 0.0040(12) -0.1351(9) 0.8599(7) 0.059(4) Uani 1 1 d . . . . .
C5_14 C -0.0618(13) -0.2031(11) 0.8833(8) 0.076(6) Uani 1 1 d . . . . .
H5A_14 H -0.045942 -0.193906 0.923390 0.114 Uiso 1 1 calc R U . . .
H5B_14 H -0.057329 -0.256145 0.869410 0.114 Uiso 1 1 calc R U . . .
H5C_14 H -0.123810 -0.202260 0.872056 0.114 Uiso 1 1 calc R U . . .
O1_15 O 0.3007(9) 0.5335(7) 0.5628(5) 0.073(3) Uani 1 1 d . . . . .
O2_15 O 0.4439(7) 0.5687(6) 0.6534(4) 0.054(3) Uani 1 1 d . . . . .
C1_15 C 0.2967(16) 0.6379(13) 0.5102(8) 0.092(7) Uani 1 1 d . . . . .
H1A_15 H 0.294092 0.692041 0.523191 0.138 Uiso 1 1 calc R U . . .
H1B_15 H 0.235219 0.600697 0.497017 0.138 Uiso 1 1 calc R U . . .
H1C_15 H 0.330952 0.641691 0.480247 0.138 Uiso 1 1 calc R U . . .
C2_15 C 0.3429(15) 0.6060(11) 0.5566(8) 0.072(5) Uani 1 1 d . . . . .
C3_15 C 0.4235(14) 0.6578(11) 0.5876(7) 0.068(5) Uani 1 1 d . . . . .
H3_15 H 0.447032 0.710292 0.577469 0.081 Uiso 1 1 calc R U . . .
C4_15 C 0.4710(12) 0.6385(9) 0.6315(8) 0.062(5) Uani 1 1 d . . . . .
C5_15 C 0.5550(11) 0.7020(9) 0.6623(6) 0.059(4) Uani 1 1 d . . . . .
H5A_15 H 0.544356 0.721258 0.698123 0.088 Uiso 1 1 calc R U . . .
H5B_15 H 0.570998 0.747900 0.641579 0.088 Uiso 1 1 calc R U . . .
H5C_15 H 0.604569 0.678529 0.667440 0.088 Uiso 1 1 calc R U . . .
O1_16 O 0.1612(9) 0.5761(7) 0.8269(5) 0.073(3) Uani 1 1 d . . . . .
O2_16 O -0.0169(8) 0.4719(7) 0.8185(5) 0.066(3) Uani 1 1 d . . . . .
C1_16 C 0.2078(18) 0.6986(11) 0.8888(9) 0.108(9) Uani 1 1 d . . . . .
H1A_16 H 0.245142 0.722780 0.862751 0.162 Uiso 1 1 calc R U . . .
H1B_16 H 0.246045 0.686358 0.919401 0.162 Uiso 1 1 calc R U . . .
H1C_16 H 0.178730 0.737105 0.902609 0.162 Uiso 1 1 calc R U . . .
C2_16 C 0.1344(13) 0.6189(11) 0.8596(8) 0.071(5) Uani 1 1 d . . . . .
C3_16 C 0.0471(15) 0.5962(14) 0.8733(7) 0.080(5) Uani 1 1 d . U . . .
H3_16 H 0.035143 0.633177 0.899360 0.096 Uiso 1 1 calc R U . . .
C4_16 C -0.0206(15) 0.5270(14) 0.8527(7) 0.077(5) Uani 1 1 d . U . . .
C5_16 C -0.1084(13) 0.5064(17) 0.8759(9) 0.101(8) Uani 1 1 d . . . . .
H5A_16 H -0.160393 0.486172 0.845665 0.152 Uiso 1 1 calc R U . . .
H5B_16 H -0.111757 0.555493 0.897062 0.152 Uiso 1 1 calc R U . . .
H5C_16 H -0.109155 0.464377 0.899663 0.152 Uiso 1 1 calc R U . . .
O1_17 O 0.2501(9) 0.0351(8) 0.5784(5) 0.078(4) Uani 1 1 d . . . . .
O2_17 O 0.4139(8) 0.0119(6) 0.6226(5) 0.065(3) Uani 1 1 d . . . . .
C1_17 C 0.1976(16) -0.0072(16) 0.4831(8) 0.105(8) Uani 1 1 d . . . . .
H1A_17 H 0.190000 0.045833 0.477906 0.157 Uiso 1 1 calc R U . . .
H1B_17 H 0.139599 -0.045405 0.486878 0.157 Uiso 1 1 calc R U . . .
H1C_17 H 0.218285 -0.028340 0.451431 0.157 Uiso 1 1 calc R U . . .
C2_17 C 0.2673(13) 0.0025(12) 0.5347(8) 0.074(5) Uani 1 1 d . . . . .
C3_17 C 0.3379(17) -0.0294(11) 0.5326(8) 0.082(7) Uani 1 1 d . . . . .
H3_17 H 0.336250 -0.061243 0.499185 0.098 Uiso 1 1 calc R U . . .
C4_17 C 0.4083(14) -0.0202(11) 0.5727(8) 0.070(5) Uani 1 1 d . . . . .
C5_17 C 0.4819(15) -0.0560(13) 0.5639(9) 0.092(7) Uani 1 1 d . . . . .
H5A_17 H 0.540423 -0.012772 0.572292 0.138 Uiso 1 1 calc R U . . .
H5B_17 H 0.470836 -0.081095 0.525697 0.138 Uiso 1 1 calc R U . . .
H5C_17 H 0.482591 -0.097396 0.588040 0.138 Uiso 1 1 calc R U . . .
O1_18 O 0.2488(10) -0.1123(7) 0.6485(5) 0.080(4) Uani 1 1 d . . . . .
O2_18 O 0.1355(8) -0.0174(7) 0.6608(5) 0.066(3) Uani 1 1 d . . . . .
C1_18 C 0.192(2) -0.2384(13) 0.5935(8) 0.123(11) Uani 1 1 d . . . . .
H1A_18 H 0.207845 -0.268052 0.622926 0.184 Uiso 1 1 calc R U . . .
H1B_18 H 0.240728 -0.224698 0.572395 0.184 Uiso 1 1 calc R U . . .
H1C_18 H 0.135886 -0.272565 0.569282 0.184 Uiso 1 1 calc R U . . .
C2_18 C 0.1779(18) -0.1602(11) 0.6180(7) 0.079(6) Uani 1 1 d . . . . .
C3_18 C 0.0921(15) -0.1493(12) 0.6080(6) 0.073(5) Uani 1 1 d . . . . .
H3_18 H 0.043329 -0.189771 0.584326 0.087 Uiso 1 1 calc R U . . .
C4_18 C 0.0782(15) -0.0806(13) 0.6322(8) 0.085(7) Uani 1 1 d . . . . .
C5_18 C -0.0175(14) -0.0736(14) 0.6235(9) 0.103(9) Uani 1 1 d . . . . .
H5A_18 H -0.037880 -0.071652 0.658749 0.154 Uiso 1 1 calc R U . . .
H5B_18 H -0.058691 -0.120963 0.598388 0.154 Uiso 1 1 calc R U . . .
H5C_18 H -0.017130 -0.023690 0.607956 0.154 Uiso 1 1 calc R U . . .
O1_19 O -0.0843(9) -0.0219(8) 0.7486(5) 0.084(4) Uani 1 1 d . . . . .
O2_19 O -0.0942(9) 0.0547(8) 0.8506(6) 0.085(4) Uani 1 1 d . . . . .
C1_19 C -0.2241(17) -0.1101(14) 0.6938(11) 0.122(4) Uani 1 1 d . U . . .
H1A_19 H -0.193035 -0.147584 0.680981 0.183 Uiso 1 1 calc R U . . .
H1B_19 H -0.230928 -0.074632 0.666151 0.183 Uiso 1 1 calc R U . . .
H1C_19 H -0.283929 -0.141441 0.699831 0.183 Uiso 1 1 calc R U . . .
C2_19 C -0.1665(19) -0.0561(15) 0.7494(12) 0.122(4) Uani 1 1 d . U . . .
C3_19 C -0.2089(18) -0.0479(15) 0.7927(11) 0.122(4) Uani 1 1 d . U . . .
H3_19 H -0.268090 -0.084829 0.789742 0.146 Uiso 1 1 calc R U . . .
C4_19 C -0.1771(19) 0.0060(15) 0.8388(12) 0.122(4) Uani 1 1 d . U . . .
C5_19 C -0.2235(17) 0.0036(14) 0.8914(11) 0.122(4) Uani 1 1 d . U . . .
H5A_19 H -0.184135 0.004997 0.926042 0.183 Uiso 1 1 d R U . . .
H5B_19 H -0.276055 -0.045793 0.885032 0.183 Uiso 1 1 d R U . . .
H5C_19 H -0.244015 0.051737 0.893202 0.183 Uiso 1 1 d R U . . .
O1_20 O 0.1007(7) 0.1971(6) 0.6313(4) 0.054(2) Uani 1 1 d . . . . .
O2_20 O -0.0547(8) 0.2515(7) 0.6352(5) 0.068(3) Uani 1 1 d . . . . .
C1_20 C 0.1286(13) 0.1587(12) 0.5449(7) 0.075(3) Uani 1 1 d . U . . .
H1A_20 H 0.154834 0.121284 0.563416 0.113 Uiso 1 1 calc R U . . .
H1B_20 H 0.177175 0.207039 0.540749 0.113 Uiso 1 1 calc R U . . .
H1C_20 H 0.094072 0.131251 0.508741 0.113 Uiso 1 1 calc R U . . .
C2_20 C 0.0660(14) 0.1842(13) 0.5789(7) 0.075(2) Uani 1 1 d . U . . .
C3_20 C -0.0136(14) 0.1938(13) 0.5568(7) 0.076(2) Uani 1 1 d . U . . .
H3_20 H -0.033854 0.176037 0.518592 0.091 Uiso 1 1 calc R U . . .
C4_20 C -0.0687(14) 0.2265(13) 0.5834(7) 0.076(2) Uani 1 1 d . U . . .
C5_20 C -0.1551(13) 0.2292(13) 0.5501(7) 0.078(3) Uani 1 1 d . U . . .
H5A_20 H -0.206726 0.193913 0.563109 0.117 Uiso 1 1 calc R U . . .
H5B_20 H -0.157862 0.210063 0.511508 0.117 Uiso 1 1 calc R U . . .
H5C_20 H -0.157249 0.285269 0.553946 0.117 Uiso 1 1 calc R U . . .
O1_21 O 0.5391(9) 0.2139(8) 0.8848(5) 0.080(4) Uani 1 1 d . . . . .
O2_21 O 0.3539(8) 0.1393(7) 0.8888(5) 0.067(3) Uani 1 1 d . . . . .
C1_21 C 0.6397(15) 0.2463(13) 0.9695(8) 0.087(3) Uani 1 1 d . U . . .
H1A_21 H 0.669442 0.295425 0.954524 0.130 Uiso 1 1 calc R U . . .
H1B_21 H 0.674844 0.208282 0.967760 0.130 Uiso 1 1 calc R U . . .
H1C_21 H 0.635938 0.261240 1.007745 0.130 Uiso 1 1 calc R U . . .
C2_21 C 0.5490(16) 0.2076(14) 0.9377(9) 0.085(3) Uani 1 1 d . U . . .
C3_21 C 0.4777(16) 0.1784(13) 0.9635(8) 0.085(3) Uani 1 1 d . U . . .
H3_21 H 0.491596 0.182480 1.002211 0.102 Uiso 1 1 calc R U . . .
C4_21 C 0.3866(16) 0.1430(13) 0.9393(9) 0.085(3) Uani 1 1 d . U . . .
C5_21 C 0.3173(15) 0.1061(13) 0.9738(8) 0.086(3) Uani 1 1 d . U . . .
H5A_21 H 0.282220 0.142977 0.980584 0.129 Uiso 1 1 calc R U . . .
H5B_21 H 0.348461 0.097877 1.008805 0.129 Uiso 1 1 calc R U . . .
H5C_21 H 0.276565 0.053532 0.954309 0.129 Uiso 1 1 calc R U . . .
O1_22 O 0.0224(7) 0.2870(6) 0.8892(4) 0.057(3) Uani 1 1 d . . . . .
O2_22 O 0.1766(7) 0.4232(6) 0.9123(4) 0.055(3) Uani 1 1 d . . . . .
C1_22 C -0.0925(14) 0.2797(13) 0.9412(9) 0.093(7) Uani 1 1 d . . . . .
H1A_22 H -0.087095 0.243820 0.968703 0.139 Uiso 1 1 calc R U . . .
H1B_22 H -0.131168 0.247270 0.907279 0.139 Uiso 1 1 calc R U . . .
H1C_22 H -0.119308 0.320169 0.954790 0.139 Uiso 1 1 calc R U . . .
C2_22 C 0.0009(11) 0.3231(10) 0.9298(7) 0.059(4) Uani 1 1 d . . . . .
C3_22 C 0.0536(12) 0.3949(10) 0.9584(7) 0.064(5) Uani 1 1 d . . . . .
H3_22 H 0.031835 0.414992 0.988559 0.077 Uiso 1 1 calc R U . . .
C4_22 C 0.1354(13) 0.4427(9) 0.9492(7) 0.061(4) Uani 1 1 d . . . . .
C5_22 C 0.1841(11) 0.5269(9) 0.9834(6) 0.059(4) Uani 1 1 d . . . . .
H5A_22 H 0.247827 0.532150 0.995883 0.089 Uiso 1 1 calc R U . . .
H5B_22 H 0.155502 0.532688 1.015223 0.089 Uiso 1 1 calc R U . . .
H5C_22 H 0.179964 0.569575 0.960935 0.089 Uiso 1 1 calc R U . . .
O1_23 O 0.0180(10) 0.5693(7) 0.7240(6) 0.079(4) Uani 1 1 d . . . . .
O2_23 O 0.1908(8) 0.5568(7) 0.7134(5) 0.070(3) Uani 1 1 d . . . . .
C1_23 C -0.0095(13) 0.6881(12) 0.7036(10) 0.091(7) Uani 1 1 d . . . . .
H1A_23 H -0.033356 0.700928 0.736192 0.137 Uiso 1 1 calc R U . . .
H1B_23 H -0.059798 0.657826 0.673900 0.137 Uiso 1 1 calc R U . . .
H1C_23 H 0.025025 0.738856 0.692139 0.137 Uiso 1 1 calc R U . . .
C2_23 C 0.0515(13) 0.6369(11) 0.7166(8) 0.071(5) Uani 1 1 d . . . . .
C3_23 C 0.1459(14) 0.6738(10) 0.7153(10) 0.087(7) Uani 1 1 d . . . . .
H3_23 H 0.166381 0.731023 0.715003 0.104 Uiso 1 1 calc R U . . .
C4_23 C 0.2073(16) 0.6347(10) 0.7146(9) 0.084(7) Uani 1 1 d . . . . .
C5_23 C 0.3063(13) 0.6816(11) 0.7173(11) 0.093(8) Uani 1 1 d . . . . .
H5A_23 H 0.343064 0.668724 0.748382 0.139 Uiso 1 1 calc R U . . .
H5B_23 H 0.314563 0.740195 0.722049 0.139 Uiso 1 1 calc R U . . .
H5C_23 H 0.325105 0.666087 0.683323 0.139 Uiso 1 1 calc R U . . .
O1_24 O 0.2736(10) 0.3516(8) 0.5228(5) 0.079(4) Uani 1 1 d . . . . .
O2_24 O 0.1690(8) 0.3972(8) 0.5922(5) 0.073(3) Uani 1 1 d . . . . .
C1_24 C 0.2101(17) 0.3037(17) 0.4279(9) 0.112(8) Uani 1 1 d . . . . .
H1A_24 H 0.207096 0.246632 0.429080 0.168 Uiso 1 1 calc R U . . .
H1B_24 H 0.266337 0.332874 0.416317 0.168 Uiso 1 1 calc R U . . .
H1C_24 H 0.158288 0.306074 0.401738 0.168 Uiso 1 1 calc R U . . .
C2_24 C 0.2081(14) 0.3427(11) 0.4839(9) 0.074(5) Uani 1 1 d . . . . .
C3_24 C 0.1324(16) 0.3659(12) 0.4933(8) 0.081(6) Uani 1 1 d . . . . .
H3_24 H 0.088104 0.362637 0.462151 0.097 Uiso 1 1 calc R U . . .
C4_24 C 0.1167(14) 0.3929(12) 0.5432(9) 0.079(6) Uani 1 1 d . . . . .
C5_24 C 0.0381(18) 0.4212(16) 0.5498(9) 0.113(9) Uani 1 1 d . . . . .
H5A_24 H 0.058481 0.472137 0.575328 0.169 Uiso 1 1 calc R U . . .
H5B_24 H -0.006280 0.379621 0.564154 0.169 Uiso 1 1 calc R U . . .
H5C_24 H 0.010137 0.430407 0.514174 0.169 Uiso 1 1 calc R U . . .
O1_25 O 0.1946(8) 0.2636(6) 0.9386(4) 0.058(3) Uani 1 1 d . . . . .
O2_25 O 0.3258(7) 0.3391(6) 0.8764(4) 0.050(2) Uani 1 1 d . . . . .
C1_25 C 0.2453(12) 0.2740(11) 1.0336(7) 0.068(5) Uani 1 1 d . . . . .
H1A_25 H 0.237281 0.216329 1.036017 0.103 Uiso 1 1 calc R U . . .
H1B_25 H 0.190586 0.286496 1.040128 0.103 Uiso 1 1 calc R U . . .
H1C_25 H 0.297075 0.307837 1.061189 0.103 Uiso 1 1 calc R U . . .
C2_25 C 0.2620(12) 0.2915(9) 0.9776(7) 0.054(4) Uani 1 1 d . . . . .
C3_25 C 0.3485(11) 0.3373(9) 0.9728(6) 0.052(4) Uani 1 1 d . . . . .
H3_25 H 0.392166 0.357849 1.005493 0.062 Uiso 1 1 calc R U . . .
C4_25 C 0.3763(12) 0.3556(9) 0.9230(6) 0.055(4) Uani 1 1 d . . . . .
C5_25 C 0.4769(11) 0.3938(10) 0.9238(7) 0.060(4) Uani 1 1 d . . . . .
H5A_25 H 0.501498 0.352348 0.909050 0.090 Uiso 1 1 calc R U . . .
H5B_25 H 0.508266 0.415810 0.961470 0.090 Uiso 1 1 calc R U . . .
H5C_25 H 0.485775 0.437955 0.901235 0.090 Uiso 1 1 calc R U . . .
O1_26 O 0.4333(9) 0.0140(7) 0.8635(4) 0.071(3) Uani 1 1 d . . . . .
O2_26 O 0.4030(7) -0.0091(6) 0.7471(4) 0.058(3) Uani 1 1 d . . . . .
C1_26 C 0.4631(19) -0.0911(13) 0.9078(8) 0.102(8) Uani 1 1 d . . . . .
H1A_26 H 0.416198 -0.087599 0.928888 0.154 Uiso 1 1 calc R U . . .
H1B_26 H 0.522854 -0.062036 0.930027 0.154 Uiso 1 1 calc R U . . .
H1C_26 H 0.458188 -0.148382 0.897908 0.154 Uiso 1 1 calc R U . . .
C2_26 C 0.4509(15) -0.0530(12) 0.8568(8) 0.077(5) Uani 1 1 d . . . . .
C3_26 C 0.4550(15) -0.0907(12) 0.8060(8) 0.078(6) Uani 1 1 d . . . . .
H3_26 H 0.476590 -0.136326 0.806614 0.094 Uiso 1 1 calc R U . . .
C4_26 C 0.4311(15) -0.0702(10) 0.7533(8) 0.073(6) Uani 1 1 d . . . . .
C5_26 C 0.4471(16) -0.1172(10) 0.7033(8) 0.087(7) Uani 1 1 d . . . . .
H5A_26 H 0.406402 -0.113043 0.670687 0.131 Uiso 1 1 calc R U . . .
H5B_26 H 0.435115 -0.174585 0.708154 0.131 Uiso 1 1 calc R U . . .
H5C_26 H 0.509963 -0.094153 0.698773 0.131 Uiso 1 1 calc R U . . .
O1_27 O 0.5248(8) 0.6636(6) 0.7866(5) 0.063(3) Uani 1 1 d . . . . .
O2_27 O 0.3947(7) 0.5487(6) 0.8277(4) 0.050(2) Uani 1 1 d . . . . .
C1_27 C 0.6162(12) 0.7836(10) 0.8469(7) 0.068(5) Uani 1 1 d . . . . .
H1A_27 H 0.598832 0.823005 0.825578 0.101 Uiso 1 1 calc R U . . .
H1B_27 H 0.671698 0.776089 0.837421 0.101 Uiso 1 1 calc R U . . .
H1C_27 H 0.626625 0.803923 0.886065 0.101 Uiso 1 1 calc R U . . .
C2_27 C 0.5399(12) 0.7016(9) 0.8340(7) 0.059(4) Uani 1 1 d . . . . .
C3_27 C 0.4964(12) 0.6745(9) 0.8761(7) 0.059(4) Uani 1 1 d . . . . .
H3_27 H 0.516095 0.707096 0.911037 0.070 Uiso 1 1 calc R U . . .
C4_27 C 0.4242(11) 0.6009(9) 0.8700(6) 0.051(4) Uani 1 1 d . . . . .
C5_27 C 0.3769(12) 0.5792(10) 0.9180(7) 0.065(5) Uani 1 1 d . . . . .
H5A_27 H 0.312490 0.572957 0.907346 0.098 Uiso 1 1 calc R U . . .
H5B_27 H 0.403928 0.622772 0.949094 0.098 Uiso 1 1 calc R U . . .
H5C_27 H 0.383764 0.527971 0.928355 0.098 Uiso 1 1 calc R U . . .


_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
Nd1 Nd3 3.9903(12) . ?
Nd1 Fe1 3.487(2) . ?
Nd1 Fe2 3.521(2) . ?
Nd1 O20 2.472(10) . ?
Nd1 O17 2.516(8) . ?
Nd1 O47 2.578(12) . ?
Nd1 O51 2.532(10) . ?
Nd1 O36 2.460(9) . ?
Nd1 O43 2.442(11) . ?
Nd1 O49 2.452(12) . ?
Nd1 O8 2.533(9) . ?
Nd1 O55 2.454(9) . ?
Nd6 Nd4 3.6195(12) . ?
Nd6 Fe1 3.521(2) . ?
Nd6 Fe2 3.482(2) . ?
Nd6 O24 2.419(10) . ?
Nd6 O14 2.453(9) . ?
Nd6 O34 2.593(11) . ?
Nd6 O50 2.615(10) . ?
Nd6 O12 2.485(10) . ?
Nd6 O27 2.652(13) . ?
Nd6 O53 2.547(12) . ?
Nd6 O1_20 2.472(10) . ?
Nd6 O2_20 2.410(12) . ?
Nd8 Nd3 3.7068(13) . ?
Nd8 O30 2.408(10) . ?
Nd8 O36 2.436(9) . ?
Nd8 O8 2.480(9) . ?
Nd8 O1_13 2.421(12) . ?
Nd8 O2_13 2.453(11) . ?
Nd8 O2_15 2.588(11) . ?
Nd8 O1_27 2.371(10) . ?
Nd8 O2_27 2.441(9) . ?
Nd2 Nd4 4.1036(12) . ?
Nd2 Fe1 3.495(2) . ?
Nd2 O35 2.542(12) . ?
Nd2 O6 2.516(10) . ?
Nd2 O50 2.467(9) . ?
Nd2 O12 2.360(9) . ?
Nd2 O1_16 2.370(12) . ?
Nd2 O2_16 2.398(11) . ?
Nd2 O1_23 2.493(11) . ?
Nd2 O2_23 2.407(11) . ?
Nd7 Fe2 3.535(2) . ?
Nd7 O37 2.516(11) . ?
Nd7 O14 2.347(9) . ?
Nd7 O34 2.512(9) . ?
Nd7 O4 2.496(9) . ?
Nd7 O1_14 2.376(11) . ?
Nd7 O2_14 2.438(10) . ?
Nd7 O1_19 2.393(13) . ?
Nd7 O2_19 2.415(12) . ?
Nd3 O30 2.488(9) . ?
Nd3 O20 2.456(9) . ?
Nd3 O36 2.478(11) . ?
Nd3 O52 2.453(12) . ?
Nd3 O1_15 2.379(12) . ?
Nd3 O2_15 2.551(10) . ?
Nd3 O1_24 2.375(13) . ?
Nd3 O2_24 2.421(12) . ?
Nd9 Nd5 3.6942(13) . ?
Nd9 O18 2.475(9) . ?
Nd9 O51 2.463(9) . ?
Nd9 O55 2.486(11) . ?
Nd9 O1_17 2.370(12) . ?
Nd9 O2_17 2.424(10) . ?
Nd9 O1_18 2.373(11) . ?
Nd9 O2_18 2.425(12) . ?
Nd9 O2_26 2.582(11) . ?
Nd4 Fe1 3.538(2) . ?
Nd4 O24 2.506(9) . ?
Nd4 O14 2.515(10) . ?
Nd4 O4 2.649(9) . ?
Nd4 O6 2.575(9) . ?
Nd4 O12 2.508(10) . ?
Nd4 O1_22 2.449(9) . ?
Nd4 O2_22 2.405(9) . ?
Nd4 O1_25 2.425(11) . ?
Nd4 O2_25 2.487(11) . ?
Nd5 O17 2.454(9) . ?
Nd5 O25 2.517(12) . ?
Nd5 H25A 2.4573 . ?
Nd5 O18 2.431(11) . ?
Nd5 O55 2.434(9) . ?
Nd5 O1_21 2.424(13) . ?
Nd5 O2_21 2.431(11) . ?
Nd5 O1_26 2.367(10) . ?
Nd5 O2_26 2.541(11) . ?
Fe1 O30 2.093(9) . ?
Fe1 O20 2.012(9) . ?
Fe1 O24 1.951(9) . ?
Fe1 O6 2.010(8) . ?
Fe1 O8 2.045(10) . ?
Fe1 O50 2.039(10) . ?
Fe2 O17 2.027(11) . ?
Fe2 O18 2.079(9) . ?
Fe2 O24 1.952(9) . ?
Fe2 O51 2.074(9) . ?
Fe2 O34 2.030(11) . ?
Fe2 O4 2.012(9) . ?
O35 H35A 1.0076 . ?
O35 H35B 1.0026 . ?
O25 H25A 0.8655 . ?
O25 H25B 0.9809 . ?
O37 H37 0.870(10) . ?
O37 C79 1.45(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O47 H47A 0.8843 . ?
O47 H47B 0.8842 . ?
O43 C33 1.24(3) . ?
O49 C54 1.26(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C33 1.47(3) . ?
C33 C63 1.45(4) . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 C54 1.51(3) . ?
C54 C63 1.40(3) . ?
C63 H63 0.9500 . ?
O52 H52 0.873(10) . ?
O52 C6 1.39(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O13 N2 1.555(11) . ?
O27 N2 1.577(11) . ?
O53 N2 1.558(11) . ?
O1_13 C2_13 1.36(2) . ?
O2_13 C4_13 1.25(2) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C1_13 C2_13 1.44(2) . ?
C2_13 C3_13 1.36(2) . ?
C3_13 H3_13 0.9500 . ?
C3_13 C4_13 1.39(3) . ?
C4_13 C5_13 1.55(3) . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
O1_14 C2_14 1.258(19) . ?
O2_14 C4_14 1.213(19) . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
C1_14 C2_14 1.52(3) . ?
C2_14 C3_14 1.37(2) . ?
C3_14 H3_14 0.9500 . ?
C3_14 C4_14 1.41(3) . ?
C4_14 C5_14 1.55(2) . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
O1_15 C2_15 1.27(2) . ?
O2_15 C4_15 1.354(18) . ?
C1_15 H1A_15 0.9800 . ?
C1_15 H1B_15 0.9800 . ?
C1_15 H1C_15 0.9800 . ?
C1_15 C2_15 1.51(2) . ?
C2_15 C3_15 1.39(3) . ?
C3_15 H3_15 0.9500 . ?
C3_15 C4_15 1.36(2) . ?
C4_15 C5_15 1.49(2) . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
O1_16 C2_16 1.25(2) . ?
O2_16 C4_16 1.24(2) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C1_16 C2_16 1.55(3) . ?
C2_16 C3_16 1.42(3) . ?
C3_16 H3_16 0.9500 . ?
C3_16 C4_16 1.34(3) . ?
C4_16 C5_16 1.54(3) . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
O1_17 C2_17 1.28(2) . ?
O2_17 C4_17 1.295(19) . ?
C1_17 H1A_17 0.9800 . ?
C1_17 H1B_17 0.9800 . ?
C1_17 H1C_17 0.9800 . ?
C1_17 C2_17 1.52(3) . ?
C2_17 C3_17 1.39(3) . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.34(3) . ?
C4_17 C5_17 1.50(3) . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
O1_18 C2_18 1.27(2) . ?
O2_18 C4_18 1.27(2) . ?
C1_18 H1A_18 0.9800 . ?
C1_18 H1B_18 0.9800 . ?
C1_18 H1C_18 0.9800 . ?
C1_18 C2_18 1.53(3) . ?
C2_18 C3_18 1.41(3) . ?
C3_18 H3_18 0.9500 . ?
C3_18 C4_18 1.38(3) . ?
C4_18 C5_18 1.53(3) . ?
C5_18 H5A_18 0.9800 . ?
C5_18 H5B_18 0.9800 . ?
C5_18 H5C_18 0.9800 . ?
O1_19 C2_19 1.26(3) . ?
O2_19 C4_19 1.30(3) . ?
C1_19 H1A_19 0.9800 . ?
C1_19 H1B_19 0.9800 . ?
C1_19 H1C_19 0.9800 . ?
C1_19 C2_19 1.59(3) . ?
C2_19 C3_19 1.37(3) . ?
C3_19 H3_19 0.9500 . ?
C3_19 C4_19 1.35(3) . ?
C4_19 C5_19 1.59(3) . ?
C5_19 H5A_19 0.9803 . ?
C5_19 H5B_19 0.9798 . ?
C5_19 H5C_19 0.9804 . ?
O1_20 C2_20 1.31(2) . ?
O2_20 C4_20 1.29(2) . ?
C1_20 H1A_20 0.9800 . ?
C1_20 H1B_20 0.9800 . ?
C1_20 H1C_20 0.9800 . ?
C1_20 C2_20 1.52(2) . ?
C2_20 C3_20 1.36(3) . ?
C3_20 H3_20 0.9500 . ?
C3_20 C4_20 1.38(3) . ?
C4_20 C5_20 1.50(3) . ?
C5_20 H5A_20 0.9800 . ?
C5_20 H5B_20 0.9800 . ?
C5_20 H5C_20 0.9800 . ?
O1_21 C2_21 1.32(2) . ?
O2_21 C4_21 1.28(2) . ?
C1_21 H1A_21 0.9800 . ?
C1_21 H1B_21 0.9800 . ?
C1_21 H1C_21 0.9800 . ?
C1_21 C2_21 1.46(3) . ?
C2_21 C3_21 1.37(3) . ?
C3_21 H3_21 0.9500 . ?
C3_21 C4_21 1.40(3) . ?
C4_21 C5_21 1.52(3) . ?
C5_21 H5A_21 0.9800 . ?
C5_21 H5B_21 0.9800 . ?
C5_21 H5C_21 0.9800 . ?
O1_22 C2_22 1.281(18) . ?
O2_22 C4_22 1.277(18) . ?
C1_22 H1A_22 0.9800 . ?
C1_22 H1B_22 0.9800 . ?
C1_22 H1C_22 0.9800 . ?
C1_22 C2_22 1.52(2) . ?
C2_22 C3_22 1.34(2) . ?
C3_22 H3_22 0.9500 . ?
C3_22 C4_22 1.38(2) . ?
C4_22 C5_22 1.54(2) . ?
C5_22 H5A_22 0.9800 . ?
C5_22 H5B_22 0.9800 . ?
C5_22 H5C_22 0.9800 . ?
O1_23 C2_23 1.18(2) . ?
O2_23 C4_23 1.295(19) . ?
C1_23 H1A_23 0.9800 . ?
C1_23 H1B_23 0.9800 . ?
C1_23 H1C_23 0.9800 . ?
C1_23 C2_23 1.51(2) . ?
C2_23 C3_23 1.44(3) . ?
C3_23 H3_23 0.9500 . ?
C3_23 C4_23 1.34(3) . ?
C4_23 C5_23 1.52(3) . ?
C5_23 H5A_23 0.9800 . ?
C5_23 H5B_23 0.9800 . ?
C5_23 H5C_23 0.9800 . ?
O1_24 C2_24 1.27(2) . ?
O2_24 C4_24 1.35(2) . ?
C1_24 H1A_24 0.9800 . ?
C1_24 H1B_24 0.9800 . ?
C1_24 H1C_24 0.9800 . ?
C1_24 C2_24 1.51(3) . ?
C2_24 C3_24 1.41(3) . ?
C3_24 H3_24 0.9500 . ?
C3_24 C4_24 1.37(3) . ?
C4_24 C5_24 1.48(3) . ?
C5_24 H5A_24 0.9800 . ?
C5_24 H5B_24 0.9800 . ?
C5_24 H5C_24 0.9800 . ?
O1_25 C2_25 1.27(2) . ?
O2_25 C4_25 1.264(19) . ?
C1_25 H1A_25 0.9800 . ?
C1_25 H1B_25 0.9800 . ?
C1_25 H1C_25 0.9800 . ?
C1_25 C2_25 1.50(2) . ?
C2_25 C3_25 1.39(2) . ?
C3_25 H3_25 0.9500 . ?
C3_25 C4_25 1.41(2) . ?
C4_25 C5_25 1.52(2) . ?
C5_25 H5A_25 0.9800 . ?
C5_25 H5B_25 0.9800 . ?
C5_25 H5C_25 0.9800 . ?
O1_26 C2_26 1.28(2) . ?
O2_26 C4_26 1.277(18) . ?
C1_26 H1A_26 0.9800 . ?
C1_26 H1B_26 0.9800 . ?
C1_26 H1C_26 0.9800 . ?
C1_26 C2_26 1.50(3) . ?
C2_26 C3_26 1.39(3) . ?
C3_26 H3_26 0.9500 . ?
C3_26 C4_26 1.42(2) . ?
C4_26 C5_26 1.52(2) . ?
C5_26 H5A_26 0.9800 . ?
C5_26 H5B_26 0.9800 . ?
C5_26 H5C_26 0.9800 . ?
O1_27 C2_27 1.252(19) . ?
O2_27 C4_27 1.257(17) . ?
C1_27 H1A_27 0.9800 . ?
C1_27 H1B_27 0.9800 . ?
C1_27 H1C_27 0.9800 . ?
C1_27 C2_27 1.54(2) . ?
C2_27 C3_27 1.38(2) . ?
C3_27 H3_27 0.9500 . ?
C3_27 C4_27 1.42(2) . ?
C4_27 C5_27 1.52(2) . ?
C5_27 H5A_27 0.9800 . ?
C5_27 H5B_27 0.9800 . ?
C5_27 H5C_27 0.9800 . ?

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
Fe1 Nd1 Nd3 57.62(4) . . ?
Fe1 Nd1 Fe2 61.62(5) . . ?
Fe2 Nd1 Nd3 110.66(5) . . ?
O20 Nd1 Nd3 35.8(2) . . ?
O20 Nd1 Fe1 34.4(2) . . ?
O20 Nd1 Fe2 75.0(2) . . ?
O20 Nd1 O17 101.6(3) . . ?
O20 Nd1 O47 136.3(3) . . ?
O20 Nd1 O51 69.0(3) . . ?
O20 Nd1 O8 66.4(3) . . ?
O17 Nd1 Nd3 132.4(2) . . ?
O17 Nd1 Fe1 74.8(2) . . ?
O17 Nd1 Fe2 34.4(3) . . ?
O17 Nd1 O47 70.6(4) . . ?
O17 Nd1 O51 66.4(3) . . ?
O17 Nd1 O8 68.4(3) . . ?
O47 Nd1 Nd3 120.7(3) . . ?
O47 Nd1 Fe1 106.0(3) . . ?
O47 Nd1 Fe2 104.9(2) . . ?
O51 Nd1 Nd3 99.9(2) . . ?
O51 Nd1 Fe1 77.3(2) . . ?
O51 Nd1 Fe2 35.5(2) . . ?
O51 Nd1 O47 134.3(3) . . ?
O51 Nd1 O8 105.7(3) . . ?
O36 Nd1 Nd3 36.2(3) . . ?
O36 Nd1 Fe1 74.3(2) . . ?
O36 Nd1 Fe2 135.9(2) . . ?
O36 Nd1 O20 68.5(3) . . ?
O36 Nd1 O17 133.7(3) . . ?
O36 Nd1 O47 86.0(4) . . ?
O36 Nd1 O51 136.1(3) . . ?
O36 Nd1 O8 66.4(3) . . ?
O43 Nd1 Nd3 97.1(3) . . ?
O43 Nd1 Fe1 149.2(3) . . ?
O43 Nd1 Fe2 149.1(3) . . ?
O43 Nd1 O20 130.5(4) . . ?
O43 Nd1 O17 127.9(4) . . ?
O43 Nd1 O47 70.0(4) . . ?
O43 Nd1 O51 128.3(4) . . ?
O43 Nd1 O36 74.9(4) . . ?
O43 Nd1 O49 70.6(5) . . ?
O43 Nd1 O8 126.0(4) . . ?
O43 Nd1 O55 75.2(4) . . ?
O49 Nd1 Nd3 59.5(3) . . ?
O49 Nd1 Fe1 104.8(3) . . ?
O49 Nd1 Fe2 111.7(3) . . ?
O49 Nd1 O20 70.4(4) . . ?
O49 Nd1 O17 142.7(4) . . ?
O49 Nd1 O47 140.2(4) . . ?
O49 Nd1 O51 77.0(4) . . ?
O49 Nd1 O36 78.7(4) . . ?
O49 Nd1 O8 131.7(4) . . ?
O49 Nd1 O55 93.0(4) . . ?
O8 Nd1 Nd3 72.8(2) . . ?
O8 Nd1 Fe1 35.4(2) . . ?
O8 Nd1 Fe2 76.9(2) . . ?
O8 Nd1 O47 71.1(3) . . ?
O55 Nd1 Nd3 152.2(2) . . ?
O55 Nd1 Fe1 135.4(2) . . ?
O55 Nd1 Fe2 73.9(2) . . ?
O55 Nd1 O20 135.7(3) . . ?
O55 Nd1 O17 66.9(3) . . ?
O55 Nd1 O47 82.3(4) . . ?
O55 Nd1 O51 67.2(3) . . ?
O55 Nd1 O36 150.1(3) . . ?
O55 Nd1 O8 133.4(3) . . ?
Fe1 Nd6 Nd4 59.39(4) . . ?
Fe2 Nd6 Nd4 60.18(4) . . ?
Fe2 Nd6 Fe1 61.67(5) . . ?
O24 Nd6 Nd4 43.6(2) . . ?
O24 Nd6 Fe1 32.0(2) . . ?
O24 Nd6 Fe2 32.8(2) . . ?
O24 Nd6 O14 76.7(3) . . ?
O24 Nd6 O34 67.9(3) . . ?
O24 Nd6 O50 66.9(3) . . ?
O24 Nd6 O12 76.9(3) . . ?
O24 Nd6 O27 147.4(3) . . ?
O24 Nd6 O53 139.4(3) . . ?
O24 Nd6 O1_20 81.8(3) . . ?
O14 Nd6 Nd4 43.9(2) . . ?
O14 Nd6 Fe1 101.9(2) . . ?
O14 Nd6 Fe2 69.7(2) . . ?
O14 Nd6 O34 64.6(3) . . ?
O14 Nd6 O50 123.5(3) . . ?
O14 Nd6 O12 66.2(3) . . ?
O14 Nd6 O27 76.1(4) . . ?
O14 Nd6 O53 93.0(4) . . ?
O14 Nd6 O1_20 141.0(3) . . ?
O34 Nd6 Nd4 82.0(2) . . ?
O34 Nd6 Fe1 96.5(2) . . ?
O34 Nd6 Fe2 35.4(2) . . ?
O34 Nd6 O50 129.3(3) . . ?
O34 Nd6 O27 114.8(4) . . ?
O50 Nd6 Nd4 80.9(2) . . ?
O50 Nd6 Fe1 35.0(2) . . ?
O50 Nd6 Fe2 96.1(2) . . ?
O50 Nd6 O27 115.5(4) . . ?
O12 Nd6 Nd4 43.8(2) . . ?
O12 Nd6 Fe1 69.7(2) . . ?
O12 Nd6 Fe2 102.7(2) . . ?
O12 Nd6 O34 124.2(3) . . ?
O12 Nd6 O50 64.5(3) . . ?
O12 Nd6 O27 75.9(4) . . ?
O12 Nd6 O53 134.8(3) . . ?
O27 Nd6 Nd4 103.8(3) . . ?
O27 Nd6 Fe1 142.8(3) . . ?
O27 Nd6 Fe2 142.7(3) . . ?
O53 Nd6 Nd4 136.6(3) . . ?
O53 Nd6 Fe1 155.3(2) . . ?
O53 Nd6 Fe2 106.7(3) . . ?
O53 Nd6 O34 72.2(4) . . ?
O53 Nd6 O50 142.2(4) . . ?
O53 Nd6 O27 59.9(4) . . ?
O1_20 Nd6 Nd4 125.4(2) . . ?
O1_20 Nd6 Fe1 73.4(2) . . ?
O1_20 Nd6 Fe2 74.6(2) . . ?
O1_20 Nd6 O34 77.3(3) . . ?
O1_20 Nd6 O50 74.8(3) . . ?
O1_20 Nd6 O12 138.8(3) . . ?
O1_20 Nd6 O27 130.8(4) . . ?
O1_20 Nd6 O53 82.6(4) . . ?
O2_20 Nd6 Nd4 142.3(3) . . ?
O2_20 Nd6 Fe1 104.8(3) . . ?
O2_20 Nd6 Fe2 146.7(3) . . ?
O2_20 Nd6 O24 135.7(3) . . ?
O2_20 Nd6 O14 142.9(4) . . ?
O2_20 Nd6 O34 135.6(4) . . ?
O2_20 Nd6 O50 72.0(3) . . ?
O2_20 Nd6 O12 99.8(4) . . ?
O2_20 Nd6 O27 67.0(4) . . ?
O2_20 Nd6 O53 72.5(4) . . ?
O2_20 Nd6 O1_20 72.3(4) . . ?
Nd3 Nd8 Nd1 61.32(2) . . ?
O30 Nd8 Nd1 75.2(2) . . ?
O30 Nd8 Nd3 41.6(2) . . ?
O30 Nd8 O36 75.7(3) . . ?
O30 Nd8 O8 66.5(3) . . ?
O30 Nd8 O1_13 142.3(3) . . ?
O30 Nd8 O2_13 142.0(4) . . ?
O30 Nd8 O2_15 67.5(3) . . ?
O30 Nd8 O2_27 82.0(3) . . ?
O36 Nd8 Nd1 33.5(2) . . ?
O36 Nd8 Nd3 41.5(3) . . ?
O36 Nd8 O8 67.6(3) . . ?
O36 Nd8 O2_13 78.9(4) . . ?
O36 Nd8 O2_15 68.9(3) . . ?
O36 Nd8 O2_27 141.0(3) . . ?
O8 Nd8 Nd1 35.7(2) . . ?
O8 Nd8 Nd3 79.0(2) . . ?
O8 Nd8 O2_15 122.4(3) . . ?
O1_13 Nd8 Nd1 81.2(2) . . ?
O1_13 Nd8 Nd3 140.5(2) . . ?
O1_13 Nd8 O36 99.9(4) . . ?
O1_13 Nd8 O8 77.1(3) . . ?
O1_13 Nd8 O2_13 69.7(4) . . ?
O1_13 Nd8 O2_15 146.6(3) . . ?
O1_13 Nd8 O2_27 78.9(4) . . ?
O2_13 Nd8 Nd1 98.1(3) . . ?
O2_13 Nd8 Nd3 102.0(3) . . ?
O2_13 Nd8 O8 127.1(3) . . ?
O2_13 Nd8 O2_15 77.2(4) . . ?
O2_15 Nd8 Nd1 99.8(2) . . ?
O2_15 Nd8 Nd3 43.4(2) . . ?
O1_27 Nd8 Nd1 167.8(3) . . ?
O1_27 Nd8 Nd3 129.0(3) . . ?
O1_27 Nd8 O30 116.7(4) . . ?
O1_27 Nd8 O36 147.9(3) . . ?
O1_27 Nd8 O8 144.0(3) . . ?
O1_27 Nd8 O1_13 87.1(4) . . ?
O1_27 Nd8 O2_13 74.3(4) . . ?
O1_27 Nd8 O2_15 88.0(4) . . ?
O1_27 Nd8 O2_27 71.0(3) . . ?
O2_27 Nd8 Nd1 109.9(2) . . ?
O2_27 Nd8 Nd3 123.5(2) . . ?
O2_27 Nd8 O8 74.4(3) . . ?
O2_27 Nd8 O2_13 133.8(4) . . ?
O2_27 Nd8 O2_15 129.9(3) . . ?
Nd6 Nd2 Nd4 52.34(2) . . ?
Fe1 Nd2 Nd6 54.51(4) . . ?
Fe1 Nd2 Nd4 54.80(4) . . ?
O35 Nd2 Nd6 64.5(3) . . ?
O35 Nd2 Nd4 111.8(3) . . ?
O35 Nd2 Fe1 106.9(3) . . ?
O6 Nd2 Nd6 71.6(2) . . ?
O6 Nd2 Nd4 36.8(2) . . ?
O6 Nd2 Fe1 34.44(19) . . ?
O6 Nd2 O35 135.2(4) . . ?
O50 Nd2 Nd6 37.4(2) . . ?
O50 Nd2 Nd4 72.9(2) . . ?
O50 Nd2 Fe1 34.9(2) . . ?
O50 Nd2 O35 72.2(4) . . ?
O50 Nd2 O6 67.8(3) . . ?
O50 Nd2 O1_23 122.7(4) . . ?
O12 Nd2 Nd6 33.1(2) . . ?
O12 Nd2 Nd4 33.7(3) . . ?
O12 Nd2 Fe1 71.3(2) . . ?
O12 Nd2 O35 79.2(4) . . ?
O12 Nd2 O6 68.2(3) . . ?
O12 Nd2 O50 68.7(3) . . ?
O12 Nd2 O1_16 117.5(4) . . ?
O12 Nd2 O2_16 75.7(4) . . ?
O12 Nd2 O1_23 140.5(4) . . ?
O12 Nd2 O2_23 144.8(4) . . ?
O1_16 Nd2 Nd6 144.1(3) . . ?
O1_16 Nd2 Nd4 91.8(3) . . ?
O1_16 Nd2 Fe1 105.4(3) . . ?
O1_16 Nd2 O35 147.2(4) . . ?
O1_16 Nd2 O6 77.1(4) . . ?
O1_16 Nd2 O50 138.9(4) . . ?
O1_16 Nd2 O2_16 72.5(4) . . ?
O1_16 Nd2 O1_23 80.0(5) . . ?
O1_16 Nd2 O2_23 76.1(4) . . ?
O2_16 Nd2 Nd6 104.0(3) . . ?
O2_16 Nd2 Nd4 86.4(3) . . ?
O2_16 Nd2 Fe1 141.2(3) . . ?
O2_16 Nd2 O35 86.2(4) . . ?
O2_16 Nd2 O6 113.1(3) . . ?
O2_16 Nd2 O50 141.0(4) . . ?
O2_16 Nd2 O1_23 77.1(4) . . ?
O2_16 Nd2 O2_23 138.2(4) . . ?
O1_23 Nd2 Nd6 135.1(4) . . ?
O1_23 Nd2 Nd4 163.1(3) . . ?
O1_23 Nd2 Fe1 141.7(3) . . ?
O1_23 Nd2 O35 71.0(5) . . ?
O1_23 Nd2 O6 150.3(4) . . ?
O2_23 Nd2 Nd6 117.6(3) . . ?
O2_23 Nd2 Nd4 121.8(3) . . ?
O2_23 Nd2 Fe1 73.7(3) . . ?
O2_23 Nd2 O35 107.2(5) . . ?
O2_23 Nd2 O6 85.4(4) . . ?
O2_23 Nd2 O50 80.2(3) . . ?
O2_23 Nd2 O1_23 70.9(4) . . ?
Fe2 Nd7 Nd6 53.63(4) . . ?
O37 Nd7 Nd6 118.0(3) . . ?
O37 Nd7 Fe2 104.0(3) . . ?
O14 Nd7 Nd6 32.1(2) . . ?
O14 Nd7 Fe2 69.6(2) . . ?
O14 Nd7 O37 88.2(4) . . ?
O14 Nd7 O34 67.3(3) . . ?
O14 Nd7 O4 68.0(3) . . ?
O14 Nd7 O1_14 143.0(3) . . ?
O14 Nd7 O2_14 147.0(4) . . ?
O14 Nd7 O1_19 94.7(4) . . ?
O14 Nd7 O2_19 75.3(4) . . ?
O34 Nd7 Nd6 37.2(2) . . ?
O34 Nd7 Fe2 34.2(3) . . ?
O34 Nd7 O37 136.0(3) . . ?
O4 Nd7 Nd6 71.3(2) . . ?
O4 Nd7 Fe2 33.7(2) . . ?
O4 Nd7 O37 70.3(3) . . ?
O4 Nd7 O34 66.8(3) . . ?
O1_14 Nd7 Nd6 118.5(2) . . ?
O1_14 Nd7 Fe2 73.5(2) . . ?
O1_14 Nd7 O37 101.9(5) . . ?
O1_14 Nd7 O34 81.5(3) . . ?
O1_14 Nd7 O4 81.9(4) . . ?
O1_14 Nd7 O2_14 69.7(4) . . ?
O1_14 Nd7 O1_19 97.6(5) . . ?
O1_14 Nd7 O2_19 141.7(4) . . ?
O2_14 Nd7 Nd6 158.0(3) . . ?
O2_14 Nd7 Fe2 142.4(3) . . ?
O2_14 Nd7 O37 77.0(4) . . ?
O2_14 Nd7 O34 141.1(4) . . ?
O2_14 Nd7 O4 130.7(4) . . ?
O1_19 Nd7 Nd6 77.8(3) . . ?
O1_19 Nd7 Fe2 111.5(3) . . ?
O1_19 Nd7 O37 143.1(4) . . ?
O1_19 Nd7 O34 77.6(4) . . ?
O1_19 Nd7 O4 144.1(4) . . ?
O1_19 Nd7 O2_14 80.9(5) . . ?
O1_19 Nd7 O2_19 71.5(5) . . ?
O2_19 Nd7 Nd6 95.5(3) . . ?
O2_19 Nd7 Fe2 144.8(3) . . ?
O2_19 Nd7 O37 73.7(5) . . ?
O2_19 Nd7 O34 128.5(4) . . ?
O2_19 Nd7 O4 128.5(4) . . ?
O2_19 Nd7 O2_14 72.3(4) . . ?
Nd8 Nd3 Nd1 64.09(2) . . ?
O30 Nd3 Nd1 76.6(2) . . ?
O30 Nd3 Nd8 40.0(2) . . ?
O30 Nd3 O2_15 67.0(3) . . ?
O20 Nd3 Nd1 36.1(2) . . ?
O20 Nd3 Nd8 78.4(2) . . ?
O20 Nd3 O30 65.2(3) . . ?
O20 Nd3 O36 68.5(3) . . ?
O20 Nd3 O2_15 122.5(3) . . ?
O36 Nd3 Nd1 35.9(2) . . ?
O36 Nd3 Nd8 40.6(2) . . ?
O36 Nd3 O30 73.5(3) . . ?
O36 Nd3 O2_15 68.9(3) . . ?
O52 Nd3 Nd1 93.0(3) . . ?
O52 Nd3 Nd8 96.3(3) . . ?
O52 Nd3 O30 135.4(4) . . ?
O52 Nd3 O20 125.9(4) . . ?
O52 Nd3 O36 73.3(4) . . ?
O52 Nd3 O2_15 73.7(4) . . ?
O1_15 Nd3 Nd1 172.9(3) . . ?
O1_15 Nd3 Nd8 109.0(3) . . ?
O1_15 Nd3 O30 99.3(4) . . ?
O1_15 Nd3 O20 147.2(4) . . ?
O1_15 Nd3 O36 137.5(4) . . ?
O1_15 Nd3 O52 85.8(4) . . ?
O1_15 Nd3 O2_15 69.9(4) . . ?
O1_15 Nd3 O2_24 73.8(4) . . ?
O2_15 Nd3 Nd1 103.0(2) . . ?
O2_15 Nd3 Nd8 44.2(2) . . ?
O1_24 Nd3 Nd1 104.9(3) . . ?
O1_24 Nd3 Nd8 165.8(4) . . ?
O1_24 Nd3 O30 150.0(4) . . ?
O1_24 Nd3 O20 97.9(4) . . ?
O1_24 Nd3 O36 125.3(4) . . ?
O1_24 Nd3 O52 74.6(5) . . ?
O1_24 Nd3 O1_15 81.6(5) . . ?
O1_24 Nd3 O2_15 138.4(4) . . ?
O1_24 Nd3 O2_24 70.7(5) . . ?
O2_24 Nd3 Nd1 110.9(3) . . ?
O2_24 Nd3 Nd8 120.7(3) . . ?
O2_24 Nd3 O30 80.7(4) . . ?
O2_24 Nd3 O20 75.2(4) . . ?
O2_24 Nd3 O36 141.7(3) . . ?
O2_24 Nd3 O52 141.7(4) . . ?
O2_24 Nd3 O2_15 125.4(4) . . ?
Nd5 Nd9 Nd1 62.50(2) . . ?
O18 Nd9 Nd1 75.7(2) . . ?
O18 Nd9 Nd5 40.7(3) . . ?
O18 Nd9 O55 74.2(3) . . ?
O18 Nd9 O2_26 68.2(3) . . ?
O51 Nd9 Nd1 36.0(2) . . ?
O51 Nd9 Nd5 78.8(2) . . ?
O51 Nd9 O18 65.9(3) . . ?
O51 Nd9 O55 67.8(3) . . ?
O51 Nd9 O2_26 122.2(3) . . ?
O55 Nd9 Nd1 34.3(2) . . ?
O55 Nd9 Nd5 40.8(2) . . ?
O55 Nd9 O2_26 67.3(3) . . ?
O1_17 Nd9 Nd1 92.4(3) . . ?
O1_17 Nd9 Nd5 154.3(3) . . ?
O1_17 Nd9 O18 142.7(4) . . ?
O1_17 Nd9 O51 83.5(4) . . ?
O1_17 Nd9 O55 114.7(4) . . ?
O1_17 Nd9 O2_17 71.6(4) . . ?
O1_17 Nd9 O1_18 85.7(5) . . ?
O1_17 Nd9 O2_18 76.4(4) . . ?
O1_17 Nd9 O2_26 149.1(4) . . ?
O2_17 Nd9 Nd1 95.3(3) . . ?
O2_17 Nd9 Nd5 103.6(3) . . ?
O2_17 Nd9 O18 143.5(4) . . ?
O2_17 Nd9 O51 124.6(3) . . ?
O2_17 Nd9 O55 78.8(4) . . ?
O2_17 Nd9 O2_18 137.2(4) . . ?
O2_17 Nd9 O2_26 79.0(4) . . ?
O1_18 Nd9 Nd1 174.0(3) . . ?
O1_18 Nd9 Nd5 118.7(3) . . ?
O1_18 Nd9 O18 109.2(4) . . ?
O1_18 Nd9 O51 148.8(4) . . ?
O1_18 Nd9 O55 142.6(4) . . ?
O1_18 Nd9 O2_17 78.7(4) . . ?
O1_18 Nd9 O2_18 71.1(4) . . ?
O1_18 Nd9 O2_26 79.2(4) . . ?
O2_18 Nd9 Nd1 113.9(3) . . ?
O2_18 Nd9 Nd5 117.3(3) . . ?
O2_18 Nd9 O18 76.7(4) . . ?
O2_18 Nd9 O51 77.9(3) . . ?
O2_18 Nd9 O55 141.7(3) . . ?
O2_18 Nd9 O2_26 122.5(4) . . ?
O2_26 Nd9 Nd1 99.8(2) . . ?
O2_26 Nd9 Nd5 43.4(2) . . ?
Nd6 Nd4 Nd2 63.81(2) . . ?
Fe1 Nd4 Nd6 58.92(4) . . ?
Fe1 Nd4 Nd2 53.82(4) . . ?
O24 Nd4 Nd6 41.8(2) . . ?
O24 Nd4 Nd2 75.8(2) . . ?
O24 Nd4 Fe1 32.3(2) . . ?
O24 Nd4 O14 74.1(3) . . ?
O24 Nd4 O4 65.6(3) . . ?
O24 Nd4 O6 66.0(3) . . ?
O24 Nd4 O12 74.9(3) . . ?
O14 Nd4 Nd6 42.6(2) . . ?
O14 Nd4 Nd2 95.7(2) . . ?
O14 Nd4 Fe1 100.1(2) . . ?
O14 Nd4 O4 63.3(3) . . ?
O14 Nd4 O6 122.0(3) . . ?
O4 Nd4 Nd6 79.1(2) . . ?
O4 Nd4 Nd2 139.6(2) . . ?
O4 Nd4 Fe1 94.1(2) . . ?
O6 Nd4 Nd6 80.4(2) . . ?
O6 Nd4 Nd2 35.8(2) . . ?
O6 Nd4 Fe1 33.99(18) . . ?
O6 Nd4 O4 126.2(3) . . ?
O12 Nd4 Nd6 43.3(2) . . ?
O12 Nd4 Nd2 31.4(2) . . ?
O12 Nd4 Fe1 69.2(2) . . ?
O12 Nd4 O14 65.0(3) . . ?
O12 Nd4 O4 121.1(3) . . ?
O12 Nd4 O6 65.1(3) . . ?
O1_22 Nd4 Nd6 93.7(3) . . ?
O1_22 Nd4 Nd2 88.8(3) . . ?
O1_22 Nd4 Fe1 139.8(3) . . ?
O1_22 Nd4 O24 135.3(3) . . ?
O1_22 Nd4 O14 65.9(3) . . ?
O1_22 Nd4 O4 110.1(3) . . ?
O1_22 Nd4 O6 120.5(3) . . ?
O1_22 Nd4 O12 70.8(4) . . ?
O1_22 Nd4 O2_25 141.3(4) . . ?
O2_22 Nd4 Nd6 134.9(3) . . ?
O2_22 Nd4 Nd2 73.8(3) . . ?
O2_22 Nd4 Fe1 107.2(2) . . ?
O2_22 Nd4 O24 139.4(3) . . ?
O2_22 Nd4 O14 134.9(3) . . ?
O2_22 Nd4 O4 145.7(4) . . ?
O2_22 Nd4 O6 73.6(3) . . ?
O2_22 Nd4 O12 92.0(4) . . ?
O2_22 Nd4 O1_22 70.0(3) . . ?
O2_22 Nd4 O1_25 76.4(4) . . ?
O2_22 Nd4 O2_25 84.7(3) . . ?
O1_25 Nd4 Nd6 141.3(3) . . ?
O1_25 Nd4 Nd2 149.5(2) . . ?
O1_25 Nd4 Fe1 145.0(3) . . ?
O1_25 Nd4 O24 133.5(3) . . ?
O1_25 Nd4 O14 100.7(3) . . ?
O1_25 Nd4 O4 70.9(3) . . ?
O1_25 Nd4 O6 137.3(3) . . ?
O1_25 Nd4 O12 145.7(3) . . ?
O1_25 Nd4 O1_22 74.9(4) . . ?
O1_25 Nd4 O2_25 70.9(3) . . ?
O2_25 Nd4 Nd6 124.4(2) . . ?
O2_25 Nd4 Nd2 112.3(2) . . ?
O2_25 Nd4 Fe1 74.7(2) . . ?
O2_25 Nd4 O24 82.6(3) . . ?
O2_25 Nd4 O14 137.8(3) . . ?
O2_25 Nd4 O4 75.1(3) . . ?
O2_25 Nd4 O6 76.7(3) . . ?
O2_25 Nd4 O12 141.0(3) . . ?
Nd1 Nd5 H25A 94.8 . . ?
Nd9 Nd5 Nd1 63.30(2) . . ?
Nd9 Nd5 H25A 116.7 . . ?
O17 Nd5 Nd1 36.1(2) . . ?
O17 Nd5 Nd9 79.4(2) . . ?
O17 Nd5 O25 126.2(4) . . ?
O17 Nd5 H25A 117.7 . . ?
O17 Nd5 O2_26 123.8(3) . . ?
O25 Nd5 Nd1 94.9(3) . . ?
O25 Nd5 Nd9 98.9(3) . . ?
O25 Nd5 H25A 20.0 . . ?
O25 Nd5 O2_26 73.5(4) . . ?
O18 Nd5 Nd1 76.6(2) . . ?
O18 Nd5 Nd9 41.6(2) . . ?
O18 Nd5 O17 66.2(3) . . ?
O18 Nd5 O25 139.4(4) . . ?
O18 Nd5 H25A 158.3 . . ?
O18 Nd5 O55 75.9(3) . . ?
O18 Nd5 O2_21 81.0(4) . . ?
O18 Nd5 O2_26 69.6(3) . . ?
O55 Nd5 Nd1 34.4(2) . . ?
O55 Nd5 Nd9 41.9(3) . . ?
O55 Nd5 O17 68.2(3) . . ?
O55 Nd5 O25 75.5(4) . . ?
O55 Nd5 H25A 85.8 . . ?
O55 Nd5 O2_26 68.7(3) . . ?
O1_21 Nd5 Nd1 99.1(4) . . ?
O1_21 Nd5 Nd9 159.9(3) . . ?
O1_21 Nd5 O17 91.8(4) . . ?
O1_21 Nd5 O25 71.6(4) . . ?
O1_21 Nd5 H25A 51.8 . . ?
O1_21 Nd5 O18 148.5(4) . . ?
O1_21 Nd5 O55 118.0(4) . . ?
O1_21 Nd5 O2_21 71.6(4) . . ?
O1_21 Nd5 O2_26 140.7(4) . . ?
O2_21 Nd5 Nd1 112.0(3) . . ?
O2_21 Nd5 Nd9 122.6(3) . . ?
O2_21 Nd5 O17 76.0(3) . . ?
O2_21 Nd5 O25 137.2(4) . . ?
O2_21 Nd5 H25A 120.7 . . ?
O2_21 Nd5 O55 142.9(4) . . ?
O2_21 Nd5 O2_26 128.5(4) . . ?
O1_26 Nd5 Nd1 172.0(3) . . ?
O1_26 Nd5 Nd9 109.1(3) . . ?
O1_26 Nd5 O17 148.2(4) . . ?
O1_26 Nd5 O25 83.8(4) . . ?
O1_26 Nd5 H25A 86.6 . . ?
O1_26 Nd5 O18 99.2(4) . . ?
O1_26 Nd5 O55 138.2(3) . . ?
O1_26 Nd5 O1_21 88.0(5) . . ?
O1_26 Nd5 O2_21 73.7(4) . . ?
O1_26 Nd5 O2_26 70.7(4) . . ?
O2_26 Nd5 Nd1 101.3(2) . . ?
O2_26 Nd5 Nd9 44.3(2) . . ?
O2_26 Nd5 H25A 93.1 . . ?
Nd1 Fe1 Nd6 108.84(6) . . ?
Nd1 Fe1 Nd2 177.93(7) . . ?
Nd1 Fe1 Nd4 110.63(6) . . ?
Nd6 Fe1 Nd4 61.69(4) . . ?
Nd2 Fe1 Nd6 71.57(5) . . ?
Nd2 Fe1 Nd4 71.38(4) . . ?
O30 Fe1 Nd1 93.8(3) . . ?
O30 Fe1 Nd6 138.9(3) . . ?
O30 Fe1 Nd2 84.7(3) . . ?
O30 Fe1 Nd4 140.9(3) . . ?
O20 Fe1 Nd1 44.0(3) . . ?
O20 Fe1 Nd6 91.9(3) . . ?
O20 Fe1 Nd2 134.2(3) . . ?
O20 Fe1 Nd4 137.7(3) . . ?
O20 Fe1 O30 80.9(4) . . ?
O20 Fe1 O8 85.0(4) . . ?
O20 Fe1 O50 93.5(4) . . ?
O24 Fe1 Nd1 82.8(3) . . ?
O24 Fe1 Nd6 41.1(3) . . ?
O24 Fe1 Nd2 98.7(3) . . ?
O24 Fe1 Nd4 43.3(3) . . ?
O24 Fe1 O30 175.7(4) . . ?
O24 Fe1 O20 94.8(4) . . ?
O24 Fe1 O6 88.7(4) . . ?
O24 Fe1 O8 98.5(4) . . ?
O24 Fe1 O50 88.3(4) . . ?
O6 Fe1 Nd1 136.7(3) . . ?
O6 Fe1 Nd6 90.8(3) . . ?
O6 Fe1 Nd2 45.1(3) . . ?
O6 Fe1 Nd4 45.7(3) . . ?
O6 Fe1 O30 95.6(4) . . ?
O6 Fe1 O20 176.6(4) . . ?
O6 Fe1 O8 94.3(4) . . ?
O6 Fe1 O50 86.7(4) . . ?
O8 Fe1 Nd1 45.9(3) . . ?
O8 Fe1 Nd6 139.2(3) . . ?
O8 Fe1 Nd2 135.0(3) . . ?
O8 Fe1 Nd4 94.5(3) . . ?
O8 Fe1 O30 80.8(4) . . ?
O50 Fe1 Nd1 135.0(3) . . ?
O50 Fe1 Nd6 47.4(3) . . ?
O50 Fe1 Nd2 43.8(3) . . ?
O50 Fe1 Nd4 91.1(3) . . ?
O50 Fe1 O30 92.4(4) . . ?
O50 Fe1 O8 173.2(4) . . ?
Nd1 Fe2 Nd7 179.42(7) . . ?
Nd6 Fe2 Nd1 108.97(6) . . ?
Nd6 Fe2 Nd7 71.53(5) . . ?
O17 Fe2 Nd1 44.5(2) . . ?
O17 Fe2 Nd6 136.9(3) . . ?
O17 Fe2 Nd7 135.3(3) . . ?
O17 Fe2 O18 81.0(4) . . ?
O17 Fe2 O51 84.8(4) . . ?
O17 Fe2 O34 175.3(4) . . ?
O18 Fe2 Nd1 93.8(3) . . ?
O18 Fe2 Nd6 141.3(3) . . ?
O18 Fe2 Nd7 85.6(3) . . ?
O24 Fe2 Nd1 81.8(3) . . ?
O24 Fe2 Nd6 42.1(3) . . ?
O24 Fe2 Nd7 98.8(3) . . ?
O24 Fe2 O17 95.2(4) . . ?
O24 Fe2 O18 175.6(4) . . ?
O24 Fe2 O51 96.9(4) . . ?
O24 Fe2 O34 89.5(4) . . ?
O24 Fe2 O4 89.6(4) . . ?
O51 Fe2 Nd1 45.2(3) . . ?
O51 Fe2 Nd6 93.5(3) . . ?
O51 Fe2 Nd7 134.6(3) . . ?
O51 Fe2 O18 80.6(4) . . ?
O34 Fe2 Nd1 136.0(3) . . ?
O34 Fe2 Nd6 47.7(3) . . ?
O34 Fe2 Nd7 44.1(3) . . ?
O34 Fe2 O18 94.3(4) . . ?
O34 Fe2 O51 94.0(4) . . ?
O4 Fe2 Nd1 136.6(3) . . ?
O4 Fe2 Nd6 91.3(3) . . ?
O4 Fe2 Nd7 43.5(3) . . ?
O4 Fe2 O17 94.7(4) . . ?
O4 Fe2 O18 92.9(4) . . ?
O4 Fe2 O51 173.5(4) . . ?
O4 Fe2 O34 86.0(4) . . ?
Nd8 O30 Nd3 98.4(3) . . ?
Fe1 O30 Nd8 106.3(4) . . ?
Fe1 O30 Nd3 104.5(4) . . ?
Nd3 O20 Nd1 108.1(3) . . ?
Fe1 O20 Nd1 101.6(4) . . ?
Fe1 O20 Nd3 108.3(4) . . ?
Nd5 O17 Nd1 108.8(3) . . ?
Fe2 O17 Nd1 101.1(4) . . ?
Fe2 O17 Nd5 106.3(4) . . ?
Nd2 O35 H35A 115.7 . . ?
Nd2 O35 H35B 114.1 . . ?
H35A O35 H35B 98.4 . . ?
Nd5 O25 H25A 76.1 . . ?
Nd5 O25 H25B 143.9 . . ?
H25A O25 H25B 122.7 . . ?
Nd7 O37 H37 122.2(18) . . ?
C79 O37 Nd7 130.5(13) . . ?
C79 O37 H37 107(2) . . ?
O37 C79 H79A 109.5 . . ?
O37 C79 H79B 109.5 . . ?
O37 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Nd5 O18 Nd9 97.7(3) . . ?
Fe2 O18 Nd9 106.0(4) . . ?
Fe2 O18 Nd5 105.4(4) . . ?
Nd1 O47 H47A 110.0 . . ?
Nd1 O47 H47B 110.1 . . ?
H47A O47 H47B 103.8 . . ?
Nd6 O24 Nd4 94.6(3) . . ?
Fe1 O24 Nd6 106.9(4) . . ?
Fe1 O24 Nd4 104.4(4) . . ?
Fe1 O24 Fe2 133.8(5) . . ?
Fe2 O24 Nd6 105.1(4) . . ?
Fe2 O24 Nd4 105.4(4) . . ?
Nd9 O51 Nd1 109.1(4) . . ?
Fe2 O51 Nd1 99.2(4) . . ?
Fe2 O51 Nd9 106.6(4) . . ?
Nd6 O14 Nd4 93.5(3) . . ?
Nd7 O14 Nd6 117.4(4) . . ?
Nd7 O14 Nd4 116.3(4) . . ?
Nd7 O34 Nd6 106.9(4) . . ?
Fe2 O34 Nd6 97.0(4) . . ?
Fe2 O34 Nd7 101.7(4) . . ?
Nd7 O4 Nd4 106.7(4) . . ?
Fe2 O4 Nd7 102.8(4) . . ?
Fe2 O4 Nd4 98.8(4) . . ?
Nd1 O36 Nd3 107.8(4) . . ?
Nd8 O36 Nd1 113.4(4) . . ?
Nd8 O36 Nd3 97.9(3) . . ?
Nd2 O6 Nd4 107.4(3) . . ?
Fe1 O6 Nd2 100.5(4) . . ?
Fe1 O6 Nd4 100.3(3) . . ?
C33 O43 Nd1 136.4(17) . . ?
C54 O49 Nd1 133.9(15) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C19 H19A 109.5 . . ?
C33 C19 H19B 109.5 . . ?
C33 C19 H19C 109.5 . . ?
O43 C33 C19 123(3) . . ?
O43 C33 C63 124(2) . . ?
C63 C33 C19 113(2) . . ?
H47C C47 H47D 109.5 . . ?
H47C C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C54 C47 H47C 109.5 . . ?
C54 C47 H47D 109.5 . . ?
C54 C47 H47E 109.5 . . ?
O49 C54 C47 115(2) . . ?
O49 C54 C63 127(2) . . ?
C63 C54 C47 117.5(18) . . ?
C33 C63 H63 118.3 . . ?
C54 C63 C33 123.3(17) . . ?
C54 C63 H63 118.3 . . ?
Nd8 O8 Nd1 109.4(3) . . ?
Fe1 O8 Nd1 98.7(4) . . ?
Fe1 O8 Nd8 105.3(4) . . ?
Nd2 O50 Nd6 107.6(3) . . ?
Fe1 O50 Nd6 97.5(4) . . ?
Fe1 O50 Nd2 101.3(4) . . ?
Nd6 O12 Nd4 92.9(3) . . ?
Nd2 O12 Nd6 115.7(4) . . ?
Nd2 O12 Nd4 114.9(4) . . ?
Nd3 O52 H52 112.4(19) . . ?
C6 O52 Nd3 138.0(14) . . ?
C6 O52 H52 108(3) . . ?
O52 C6 H6A 109.5 . . ?
O52 C6 H6B 109.5 . . ?
O52 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 O27 Nd6 90.0(6) . . ?
N2 O53 Nd6 94.4(6) . . ?
O13 N2 O27 127.8(9) . . ?
O13 N2 O53 120.3(9) . . ?
O53 N2 O27 111.8(9) . . ?
Nd1 O55 Nd9 110.9(4) . . ?
Nd5 O55 Nd1 111.5(4) . . ?
Nd5 O55 Nd9 97.3(3) . . ?
C2_13 O1_13 Nd8 131.9(10) . . ?
C4_13 O2_13 Nd8 126.6(11) . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
C2_13 C1_13 H1A_13 109.5 . . ?
C2_13 C1_13 H1B_13 109.5 . . ?
C2_13 C1_13 H1C_13 109.5 . . ?
O1_13 C2_13 C1_13 115.9(16) . . ?
O1_13 C2_13 C3_13 119.1(18) . . ?
C3_13 C2_13 C1_13 125(2) . . ?
C2_13 C3_13 H3_13 115.8 . . ?
C2_13 C3_13 C4_13 128(2) . . ?
C4_13 C3_13 H3_13 115.8 . . ?
O2_13 C4_13 C3_13 125.6(19) . . ?
O2_13 C4_13 C5_13 116.0(18) . . ?
C3_13 C4_13 C5_13 118.0(19) . . ?
C4_13 C5_13 H5A_13 109.5 . . ?
C4_13 C5_13 H5B_13 109.5 . . ?
C4_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C2_14 O1_14 Nd7 137.8(12) . . ?
C4_14 O2_14 Nd7 137.5(11) . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
C2_14 C1_14 H1A_14 109.5 . . ?
C2_14 C1_14 H1B_14 109.5 . . ?
C2_14 C1_14 H1C_14 109.5 . . ?
O1_14 C2_14 C1_14 114.7(16) . . ?
O1_14 C2_14 C3_14 124.1(18) . . ?
C3_14 C2_14 C1_14 121.0(17) . . ?
C2_14 C3_14 H3_14 117.4 . . ?
C2_14 C3_14 C4_14 125.1(17) . . ?
C4_14 C3_14 H3_14 117.4 . . ?
O2_14 C4_14 C3_14 123.6(15) . . ?
O2_14 C4_14 C5_14 118.2(16) . . ?
C3_14 C4_14 C5_14 117.7(15) . . ?
C4_14 C5_14 H5A_14 109.5 . . ?
C4_14 C5_14 H5B_14 109.5 . . ?
C4_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C2_15 O1_15 Nd3 137.2(13) . . ?
Nd3 O2_15 Nd8 92.3(3) . . ?
C4_15 O2_15 Nd8 137.0(11) . . ?
C4_15 O2_15 Nd3 130.3(11) . . ?
H1A_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1C_15 109.5 . . ?
H1B_15 C1_15 H1C_15 109.5 . . ?
C2_15 C1_15 H1A_15 109.5 . . ?
C2_15 C1_15 H1B_15 109.5 . . ?
C2_15 C1_15 H1C_15 109.5 . . ?
O1_15 C2_15 C1_15 114(2) . . ?
O1_15 C2_15 C3_15 127.7(18) . . ?
C3_15 C2_15 C1_15 117.9(17) . . ?
C2_15 C3_15 H3_15 117.7 . . ?
C4_15 C3_15 C2_15 124.5(16) . . ?
C4_15 C3_15 H3_15 117.7 . . ?
O2_15 C4_15 C3_15 125.0(17) . . ?
O2_15 C4_15 C5_15 116.3(16) . . ?
C3_15 C4_15 C5_15 118.4(15) . . ?
C4_15 C5_15 H5A_15 109.5 . . ?
C4_15 C5_15 H5B_15 109.5 . . ?
C4_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C2_16 O1_16 Nd2 133.0(13) . . ?
C4_16 O2_16 Nd2 133.4(14) . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C2_16 C1_16 H1A_16 109.5 . . ?
C2_16 C1_16 H1B_16 109.5 . . ?
C2_16 C1_16 H1C_16 109.5 . . ?
O1_16 C2_16 C1_16 114.4(19) . . ?
O1_16 C2_16 C3_16 124.8(19) . . ?
C3_16 C2_16 C1_16 120.7(19) . . ?
C2_16 C3_16 H3_16 117.0 . . ?
C4_16 C3_16 C2_16 126.0(19) . . ?
C4_16 C3_16 H3_16 117.0 . . ?
O2_16 C4_16 C3_16 125.7(19) . . ?
O2_16 C4_16 C5_16 114(2) . . ?
C3_16 C4_16 C5_16 120.1(18) . . ?
C4_16 C5_16 H5A_16 109.5 . . ?
C4_16 C5_16 H5B_16 109.5 . . ?
C4_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C2_17 O1_17 Nd9 132.0(13) . . ?
C4_17 O2_17 Nd9 131.5(12) . . ?
H1A_17 C1_17 H1B_17 109.5 . . ?
H1A_17 C1_17 H1C_17 109.5 . . ?
H1B_17 C1_17 H1C_17 109.5 . . ?
C2_17 C1_17 H1A_17 109.5 . . ?
C2_17 C1_17 H1B_17 109.5 . . ?
C2_17 C1_17 H1C_17 109.5 . . ?
O1_17 C2_17 C1_17 115.0(17) . . ?
O1_17 C2_17 C3_17 125.1(19) . . ?
C3_17 C2_17 C1_17 119.7(17) . . ?
C2_17 C3_17 H3_17 116.5 . . ?
C4_17 C3_17 C2_17 127.0(16) . . ?
C4_17 C3_17 H3_17 116.5 . . ?
O2_17 C4_17 C3_17 123.6(16) . . ?
O2_17 C4_17 C5_17 115.0(19) . . ?
C3_17 C4_17 C5_17 121.1(17) . . ?
C4_17 C5_17 H5A_17 109.5 . . ?
C4_17 C5_17 H5B_17 109.5 . . ?
C4_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C2_18 O1_18 Nd9 131.4(13) . . ?
C4_18 O2_18 Nd9 130.7(12) . . ?
H1A_18 C1_18 H1B_18 109.5 . . ?
H1A_18 C1_18 H1C_18 109.5 . . ?
H1B_18 C1_18 H1C_18 109.5 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C2_18 C1_18 H1C_18 109.5 . . ?
O1_18 C2_18 C1_18 112(2) . . ?
O1_18 C2_18 C3_18 127.1(18) . . ?
C3_18 C2_18 C1_18 120(2) . . ?
C2_18 C3_18 H3_18 119.7 . . ?
C4_18 C3_18 C2_18 120.6(19) . . ?
C4_18 C3_18 H3_18 119.7 . . ?
O2_18 C4_18 C3_18 129(2) . . ?
O2_18 C4_18 C5_18 111.9(18) . . ?
C3_18 C4_18 C5_18 119.1(18) . . ?
C4_18 C5_18 H5A_18 109.5 . . ?
C4_18 C5_18 H5B_18 109.5 . . ?
C4_18 C5_18 H5C_18 109.5 . . ?
H5A_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5C_18 109.5 . . ?
H5B_18 C5_18 H5C_18 109.5 . . ?
C2_19 O1_19 Nd7 133.1(16) . . ?
C4_19 O2_19 Nd7 133.2(15) . . ?
H1A_19 C1_19 H1B_19 109.5 . . ?
H1A_19 C1_19 H1C_19 109.5 . . ?
H1B_19 C1_19 H1C_19 109.5 . . ?
C2_19 C1_19 H1A_19 109.5 . . ?
C2_19 C1_19 H1B_19 109.5 . . ?
C2_19 C1_19 H1C_19 109.5 . . ?
O1_19 C2_19 C1_19 115(2) . . ?
O1_19 C2_19 C3_19 126(3) . . ?
C3_19 C2_19 C1_19 119(2) . . ?
C2_19 C3_19 H3_19 116.0 . . ?
C4_19 C3_19 C2_19 128(2) . . ?
C4_19 C3_19 H3_19 116.0 . . ?
O2_19 C4_19 C3_19 122(2) . . ?
O2_19 C4_19 C5_19 111(2) . . ?
C3_19 C4_19 C5_19 125(2) . . ?
C4_19 C5_19 H5A_19 115.2 . . ?
C4_19 C5_19 H5B_19 108.0 . . ?
C4_19 C5_19 H5C_19 105.0 . . ?
H5A_19 C5_19 H5B_19 109.5 . . ?
H5A_19 C5_19 H5C_19 109.5 . . ?
H5B_19 C5_19 H5C_19 109.5 . . ?
C2_20 O1_20 Nd6 130.8(11) . . ?
C4_20 O2_20 Nd6 131.9(12) . . ?
H1A_20 C1_20 H1B_20 109.5 . . ?
H1A_20 C1_20 H1C_20 109.5 . . ?
H1B_20 C1_20 H1C_20 109.5 . . ?
C2_20 C1_20 H1A_20 109.5 . . ?
C2_20 C1_20 H1B_20 109.5 . . ?
C2_20 C1_20 H1C_20 109.5 . . ?
O1_20 C2_20 C1_20 111.0(16) . . ?
O1_20 C2_20 C3_20 125.6(17) . . ?
C3_20 C2_20 C1_20 123.4(16) . . ?
C2_20 C3_20 H3_20 116.3 . . ?
C2_20 C3_20 C4_20 127.4(18) . . ?
C4_20 C3_20 H3_20 116.3 . . ?
O2_20 C4_20 C3_20 125.7(18) . . ?
O2_20 C4_20 C5_20 116.6(17) . . ?
C3_20 C4_20 C5_20 117.6(16) . . ?
C4_20 C5_20 H5A_20 109.5 . . ?
C4_20 C5_20 H5B_20 109.5 . . ?
C4_20 C5_20 H5C_20 109.5 . . ?
H5A_20 C5_20 H5B_20 109.5 . . ?
H5A_20 C5_20 H5C_20 109.5 . . ?
H5B_20 C5_20 H5C_20 109.5 . . ?
C2_21 O1_21 Nd5 126.9(14) . . ?
C4_21 O2_21 Nd5 126.4(12) . . ?
H1A_21 C1_21 H1B_21 109.5 . . ?
H1A_21 C1_21 H1C_21 109.5 . . ?
H1B_21 C1_21 H1C_21 109.5 . . ?
C2_21 C1_21 H1A_21 109.5 . . ?
C2_21 C1_21 H1B_21 109.5 . . ?
C2_21 C1_21 H1C_21 109.5 . . ?
O1_21 C2_21 C1_21 116(2) . . ?
O1_21 C2_21 C3_21 123(2) . . ?
C3_21 C2_21 C1_21 120(2) . . ?
C2_21 C3_21 H3_21 116.3 . . ?
C2_21 C3_21 C4_21 127(2) . . ?
C4_21 C3_21 H3_21 116.3 . . ?
O2_21 C4_21 C3_21 125(2) . . ?
O2_21 C4_21 C5_21 115(2) . . ?
C3_21 C4_21 C5_21 120.2(19) . . ?
C4_21 C5_21 H5A_21 109.5 . . ?
C4_21 C5_21 H5B_21 109.5 . . ?
C4_21 C5_21 H5C_21 109.5 . . ?
H5A_21 C5_21 H5B_21 109.5 . . ?
H5A_21 C5_21 H5C_21 109.5 . . ?
H5B_21 C5_21 H5C_21 109.5 . . ?
C2_22 O1_22 Nd4 136.1(10) . . ?
C4_22 O2_22 Nd4 136.3(10) . . ?
H1A_22 C1_22 H1B_22 109.5 . . ?
H1A_22 C1_22 H1C_22 109.5 . . ?
H1B_22 C1_22 H1C_22 109.5 . . ?
C2_22 C1_22 H1A_22 109.5 . . ?
C2_22 C1_22 H1B_22 109.5 . . ?
C2_22 C1_22 H1C_22 109.5 . . ?
O1_22 C2_22 C1_22 114.1(15) . . ?
O1_22 C2_22 C3_22 123.5(15) . . ?
C3_22 C2_22 C1_22 122.3(15) . . ?
C2_22 C3_22 H3_22 116.3 . . ?
C2_22 C3_22 C4_22 127.5(14) . . ?
C4_22 C3_22 H3_22 116.3 . . ?
O2_22 C4_22 C3_22 124.6(15) . . ?
O2_22 C4_22 C5_22 114.4(14) . . ?
C3_22 C4_22 C5_22 121.0(14) . . ?
C4_22 C5_22 H5A_22 109.5 . . ?
C4_22 C5_22 H5B_22 109.5 . . ?
C4_22 C5_22 H5C_22 109.5 . . ?
H5A_22 C5_22 H5B_22 109.5 . . ?
H5A_22 C5_22 H5C_22 109.5 . . ?
H5B_22 C5_22 H5C_22 109.5 . . ?
C2_23 O1_23 Nd2 131.8(13) . . ?
C4_23 O2_23 Nd2 128.3(11) . . ?
H1A_23 C1_23 H1B_23 109.5 . . ?
H1A_23 C1_23 H1C_23 109.5 . . ?
H1B_23 C1_23 H1C_23 109.5 . . ?
C2_23 C1_23 H1A_23 109.5 . . ?
C2_23 C1_23 H1B_23 109.5 . . ?
C2_23 C1_23 H1C_23 109.5 . . ?
O1_23 C2_23 C1_23 118.1(18) . . ?
O1_23 C2_23 C3_23 125.3(17) . . ?
C3_23 C2_23 C1_23 116.5(16) . . ?
C2_23 C3_23 H3_23 117.1 . . ?
C4_23 C3_23 C2_23 125.8(17) . . ?
C4_23 C3_23 H3_23 117.1 . . ?
O2_23 C4_23 C3_23 125.3(19) . . ?
O2_23 C4_23 C5_23 114.1(18) . . ?
C3_23 C4_23 C5_23 120.6(16) . . ?
C4_23 C5_23 H5A_23 109.5 . . ?
C4_23 C5_23 H5B_23 109.5 . . ?
C4_23 C5_23 H5C_23 109.5 . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C2_24 O1_24 Nd3 137.3(13) . . ?
C4_24 O2_24 Nd3 126.5(12) . . ?
H1A_24 C1_24 H1B_24 109.5 . . ?
H1A_24 C1_24 H1C_24 109.5 . . ?
H1B_24 C1_24 H1C_24 109.5 . . ?
C2_24 C1_24 H1A_24 109.5 . . ?
C2_24 C1_24 H1B_24 109.5 . . ?
C2_24 C1_24 H1C_24 109.5 . . ?
O1_24 C2_24 C1_24 119(2) . . ?
O1_24 C2_24 C3_24 121(2) . . ?
C3_24 C2_24 C1_24 120(2) . . ?
C2_24 C3_24 H3_24 116.9 . . ?
C4_24 C3_24 C2_24 126(2) . . ?
C4_24 C3_24 H3_24 116.9 . . ?
O2_24 C4_24 C3_24 125(2) . . ?
O2_24 C4_24 C5_24 111.2(19) . . ?
C3_24 C4_24 C5_24 123.3(19) . . ?
C4_24 C5_24 H5A_24 109.5 . . ?
C4_24 C5_24 H5B_24 109.5 . . ?
C4_24 C5_24 H5C_24 109.5 . . ?
H5A_24 C5_24 H5B_24 109.5 . . ?
H5A_24 C5_24 H5C_24 109.5 . . ?
H5B_24 C5_24 H5C_24 109.5 . . ?
C2_25 O1_25 Nd4 132.9(9) . . ?
C4_25 O2_25 Nd4 131.1(9) . . ?
H1A_25 C1_25 H1B_25 109.5 . . ?
H1A_25 C1_25 H1C_25 109.5 . . ?
H1B_25 C1_25 H1C_25 109.5 . . ?
C2_25 C1_25 H1A_25 109.5 . . ?
C2_25 C1_25 H1B_25 109.5 . . ?
C2_25 C1_25 H1C_25 109.5 . . ?
O1_25 C2_25 C1_25 116.5(14) . . ?
O1_25 C2_25 C3_25 125.6(14) . . ?
C3_25 C2_25 C1_25 117.9(16) . . ?
C2_25 C3_25 H3_25 117.5 . . ?
C2_25 C3_25 C4_25 124.9(16) . . ?
C4_25 C3_25 H3_25 117.5 . . ?
O2_25 C4_25 C3_25 126.0(16) . . ?
O2_25 C4_25 C5_25 115.7(13) . . ?
C3_25 C4_25 C5_25 118.2(16) . . ?
C4_25 C5_25 H5A_25 109.5 . . ?
C4_25 C5_25 H5B_25 109.5 . . ?
C4_25 C5_25 H5C_25 109.5 . . ?
H5A_25 C5_25 H5B_25 109.5 . . ?
H5A_25 C5_25 H5C_25 109.5 . . ?
H5B_25 C5_25 H5C_25 109.5 . . ?
C2_26 O1_26 Nd5 136.9(12) . . ?
Nd5 O2_26 Nd9 92.3(3) . . ?
C4_26 O2_26 Nd9 136.6(12) . . ?
C4_26 O2_26 Nd5 131.0(12) . . ?
H1A_26 C1_26 H1B_26 109.5 . . ?
H1A_26 C1_26 H1C_26 109.5 . . ?
H1B_26 C1_26 H1C_26 109.5 . . ?
C2_26 C1_26 H1A_26 109.5 . . ?
C2_26 C1_26 H1B_26 109.5 . . ?
C2_26 C1_26 H1C_26 109.5 . . ?
O1_26 C2_26 C1_26 114.9(17) . . ?
O1_26 C2_26 C3_26 123.2(18) . . ?
C3_26 C2_26 C1_26 121.8(16) . . ?
C2_26 C3_26 H3_26 115.6 . . ?
C2_26 C3_26 C4_26 128.8(17) . . ?
C4_26 C3_26 H3_26 115.6 . . ?
O2_26 C4_26 C3_26 121.6(15) . . ?
O2_26 C4_26 C5_26 118.7(16) . . ?
C3_26 C4_26 C5_26 119.5(15) . . ?
C4_26 C5_26 H5A_26 109.5 . . ?
C4_26 C5_26 H5B_26 109.5 . . ?
C4_26 C5_26 H5C_26 109.5 . . ?
H5A_26 C5_26 H5B_26 109.5 . . ?
H5A_26 C5_26 H5C_26 109.5 . . ?
H5B_26 C5_26 H5C_26 109.5 . . ?
C2_27 O1_27 Nd8 133.7(10) . . ?
C4_27 O2_27 Nd8 131.1(9) . . ?
H1A_27 C1_27 H1B_27 109.5 . . ?
H1A_27 C1_27 H1C_27 109.5 . . ?
H1B_27 C1_27 H1C_27 109.5 . . ?
C2_27 C1_27 H1A_27 109.5 . . ?
C2_27 C1_27 H1B_27 109.5 . . ?
C2_27 C1_27 H1C_27 109.5 . . ?
O1_27 C2_27 C1_27 117.1(14) . . ?
O1_27 C2_27 C3_27 125.6(15) . . ?
C3_27 C2_27 C1_27 117.3(15) . . ?
C2_27 C3_27 H3_27 118.2 . . ?
C2_27 C3_27 C4_27 123.6(14) . . ?
C4_27 C3_27 H3_27 118.2 . . ?
O2_27 C4_27 C3_27 125.8(14) . . ?
O2_27 C4_27 C5_27 114.7(14) . . ?
C3_27 C4_27 C5_27 119.5(14) . . ?
C4_27 C5_27 H5A_27 109.5 . . ?
C4_27 C5_27 H5B_27 109.5 . . ?
C4_27 C5_27 H5C_27 109.5 . . ?
H5A_27 C5_27 H5B_27 109.5 . . ?
H5A_27 C5_27 H5C_27 109.5 . . ?
H5B_27 C5_27 H5C_27 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O43 C33 C19 -162.0(15) . . . . ?
Nd1 O43 C33 C63 17(3) . . . . ?
Nd1 O49 C54 C47 171.0(14) . . . . ?
Nd1 O49 C54 C63 -9(3) . . . . ?
Nd6 O27 N2 O13 -158.7(10) . . . . ?
Nd6 O27 N2 O53 18.3(9) . . . . ?
Nd6 O53 N2 O13 158.2(8) . . . . ?
Nd6 O53 N2 O27 -19.1(9) . . . . ?
Nd6 O1_20 C2_20 C1_20 -169.7(11) . . . . ?
Nd6 O1_20 C2_20 C3_20 12(3) . . . . ?
Nd6 O2_20 C4_20 C3_20 -22(3) . . . . ?
Nd6 O2_20 C4_20 C5_20 154.1(13) . . . . ?
Nd8 O1_13 C2_13 C1_13 158.4(12) . . . . ?
Nd8 O1_13 C2_13 C3_13 -25(2) . . . . ?
Nd8 O2_13 C4_13 C3_13 38(3) . . . . ?
Nd8 O2_13 C4_13 C5_13 -148.9(13) . . . . ?
Nd8 O2_15 C4_15 C3_15 -148.9(13) . . . . ?
Nd8 O2_15 C4_15 C5_15 24(2) . . . . ?
Nd8 O1_27 C2_27 C1_27 153.1(12) . . . . ?
Nd8 O1_27 C2_27 C3_27 -24(3) . . . . ?
Nd8 O2_27 C4_27 C3_27 20(2) . . . . ?
Nd8 O2_27 C4_27 C5_27 -159.2(10) . . . . ?
Nd2 O1_16 C2_16 C1_16 -165.6(12) . . . . ?
Nd2 O1_16 C2_16 C3_16 19(3) . . . . ?
Nd2 O2_16 C4_16 C3_16 -16(3) . . . . ?
Nd2 O2_16 C4_16 C5_16 170.3(12) . . . . ?
Nd2 O1_23 C2_23 C1_23 -171.7(14) . . . . ?
Nd2 O1_23 C2_23 C3_23 13(3) . . . . ?
Nd2 O2_23 C4_23 C3_23 -36(3) . . . . ?
Nd2 O2_23 C4_23 C5_23 142.3(15) . . . . ?
Nd7 O1_14 C2_14 C1_14 174.3(15) . . . . ?
Nd7 O1_14 C2_14 C3_14 -10(4) . . . . ?
Nd7 O2_14 C4_14 C3_14 4(3) . . . . ?
Nd7 O2_14 C4_14 C5_14 -166.5(13) . . . . ?
Nd7 O1_19 C2_19 C1_19 -171.8(16) . . . . ?
Nd7 O1_19 C2_19 C3_19 11(5) . . . . ?
Nd7 O2_19 C4_19 C3_19 -19(5) . . . . ?
Nd7 O2_19 C4_19 C5_19 146.8(17) . . . . ?
Nd3 O1_15 C2_15 C1_15 166.1(12) . . . . ?
Nd3 O1_15 C2_15 C3_15 -15(3) . . . . ?
Nd3 O2_15 C4_15 C3_15 23(2) . . . . ?
Nd3 O2_15 C4_15 C5_15 -164.2(10) . . . . ?
Nd3 O1_24 C2_24 C1_24 162.6(15) . . . . ?
Nd3 O1_24 C2_24 C3_24 -20(3) . . . . ?
Nd3 O2_24 C4_24 C3_24 35(3) . . . . ?
Nd3 O2_24 C4_24 C5_24 -145.4(15) . . . . ?
Nd9 O1_17 C2_17 C1_17 158.2(15) . . . . ?
Nd9 O1_17 C2_17 C3_17 -16(3) . . . . ?
Nd9 O2_17 C4_17 C3_17 20(3) . . . . ?
Nd9 O2_17 C4_17 C5_17 -153.1(13) . . . . ?
Nd9 O1_18 C2_18 C1_18 153.2(13) . . . . ?
Nd9 O1_18 C2_18 C3_18 -30(3) . . . . ?
Nd9 O2_18 C4_18 C3_18 15(3) . . . . ?
Nd9 O2_18 C4_18 C5_18 -162.3(13) . . . . ?
Nd9 O2_26 C4_26 C3_26 -152.1(15) . . . . ?
Nd9 O2_26 C4_26 C5_26 33(3) . . . . ?
Nd4 O1_22 C2_22 C1_22 -172.0(13) . . . . ?
Nd4 O1_22 C2_22 C3_22 11(3) . . . . ?
Nd4 O2_22 C4_22 C3_22 -9(3) . . . . ?
Nd4 O2_22 C4_22 C5_22 172.2(11) . . . . ?
Nd4 O1_25 C2_25 C1_25 156.0(11) . . . . ?
Nd4 O1_25 C2_25 C3_25 -23(2) . . . . ?
Nd4 O2_25 C4_25 C3_25 18(2) . . . . ?
Nd4 O2_25 C4_25 C5_25 -166.1(9) . . . . ?
Nd5 O1_21 C2_21 C1_21 153.4(13) . . . . ?
Nd5 O1_21 C2_21 C3_21 -36(3) . . . . ?
Nd5 O2_21 C4_21 C3_21 35(3) . . . . ?
Nd5 O2_21 C4_21 C5_21 -145.5(13) . . . . ?
Nd5 O1_26 C2_26 C1_26 168.2(16) . . . . ?
Nd5 O1_26 C2_26 C3_26 -15(3) . . . . ?
Nd5 O2_26 C4_26 C3_26 24(3) . . . . ?
Nd5 O2_26 C4_26 C5_26 -150.2(15) . . . . ?
O43 C33 C63 C54 6(4) . . . . ?
O49 C54 C63 C33 -10(4) . . . . ?
C19 C33 C63 C54 -174(2) . . . . ?
C47 C54 C63 C33 170(2) . . . . ?
O1_13 C2_13 C3_13 C4_13 -8(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 169.0(19) . . . . ?
C2_13 C3_13 C4_13 O2_13 0(3) . . . . ?
C2_13 C3_13 C4_13 C5_13 -173.2(19) . . . . ?
O1_14 C2_14 C3_14 C4_14 -7(4) . . . . ?
C1_14 C2_14 C3_14 C4_14 168(2) . . . . ?
C2_14 C3_14 C4_14 O2_14 9(3) . . . . ?
C2_14 C3_14 C4_14 C5_14 -180(2) . . . . ?
O1_15 C2_15 C3_15 C4_15 -1(3) . . . . ?
C1_15 C2_15 C3_15 C4_15 177.9(16) . . . . ?
C2_15 C3_15 C4_15 O2_15 -5(3) . . . . ?
C2_15 C3_15 C4_15 C5_15 -177.5(16) . . . . ?
O1_16 C2_16 C3_16 C4_16 -2(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 -176.8(18) . . . . ?
C2_16 C3_16 C4_16 O2_16 0(3) . . . . ?
C2_16 C3_16 C4_16 C5_16 173.5(18) . . . . ?
O1_17 C2_17 C3_17 C4_17 -12(3) . . . . ?
C1_17 C2_17 C3_17 C4_17 174(2) . . . . ?
C2_17 C3_17 C4_17 O2_17 10(3) . . . . ?
C2_17 C3_17 C4_17 C5_17 -178(2) . . . . ?
O1_18 C2_18 C3_18 C4_18 0(3) . . . . ?
C1_18 C2_18 C3_18 C4_18 176.9(17) . . . . ?
C2_18 C3_18 C4_18 O2_18 7(3) . . . . ?
C2_18 C3_18 C4_18 C5_18 -175.8(18) . . . . ?
O1_19 C2_19 C3_19 C4_19 11(6) . . . . ?
C1_19 C2_19 C3_19 C4_19 -166(3) . . . . ?
C2_19 C3_19 C4_19 O2_19 -7(6) . . . . ?
C2_19 C3_19 C4_19 C5_19 -170(3) . . . . ?
O1_20 C2_20 C3_20 C4_20 7(4) . . . . ?
C1_20 C2_20 C3_20 C4_20 -171(2) . . . . ?
C2_20 C3_20 C4_20 O2_20 -2(4) . . . . ?
C2_20 C3_20 C4_20 C5_20 -179(2) . . . . ?
O1_21 C2_21 C3_21 C4_21 7(3) . . . . ?
C1_21 C2_21 C3_21 C4_21 177.1(19) . . . . ?
C2_21 C3_21 C4_21 O2_21 -7(4) . . . . ?
C2_21 C3_21 C4_21 C5_21 174(2) . . . . ?
O1_22 C2_22 C3_22 C4_22 2(3) . . . . ?
C1_22 C2_22 C3_22 C4_22 -174(2) . . . . ?
C2_22 C3_22 C4_22 O2_22 -3(3) . . . . ?
C2_22 C3_22 C4_22 C5_22 175.3(18) . . . . ?
O1_23 C2_23 C3_23 C4_23 10(4) . . . . ?
C1_23 C2_23 C3_23 C4_23 -166(2) . . . . ?
C2_23 C3_23 C4_23 O2_23 2(4) . . . . ?
C2_23 C3_23 C4_23 C5_23 -176(2) . . . . ?
O1_24 C2_24 C3_24 C4_24 -6(3) . . . . ?
C1_24 C2_24 C3_24 C4_24 172(2) . . . . ?
C2_24 C3_24 C4_24 O2_24 -4(3) . . . . ?
C2_24 C3_24 C4_24 C5_24 176(2) . . . . ?
O1_25 C2_25 C3_25 C4_25 -4(3) . . . . ?
C1_25 C2_25 C3_25 C4_25 176.7(15) . . . . ?
C2_25 C3_25 C4_25 O2_25 6(3) . . . . ?
C2_25 C3_25 C4_25 C5_25 -169.7(14) . . . . ?
O1_26 C2_26 C3_26 C4_26 -8(4) . . . . ?
C1_26 C2_26 C3_26 C4_26 169(2) . . . . ?
C2_26 C3_26 C4_26 O2_26 1(4) . . . . ?
C2_26 C3_26 C4_26 C5_26 176(2) . . . . ?
O1_27 C2_27 C3_27 C4_27 -4(3) . . . . ?
C1_27 C2_27 C3_27 C4_27 179.0(15) . . . . ?
C2_27 C3_27 C4_27 O2_27 5(3) . . . . ?
C2_27 C3_27 C4_27 C5_27 -176.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 15.8 0.0 ?
2 0.249 0.610 0.304 264.9 62.9 ?
3 -0.249 0.390 0.696 264.9 50.6 ?
4 0.231 0.903 0.979 73.2 3.7 ?
5 0.347 0.089 0.408 7.3 0.6 ?
6 0.769 0.097 0.021 73.2 3.9 ?
7 0.653 0.911 0.592 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9_a
_database_code_depnum_ccdc_archive 'CCDC 2277124'
loop_
_audit_author_name
_audit_author_address
JIANG
;zhejiang normal university
China
;
_audit_update_record             
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H112 Fe La6 O40'
_chemical_formula_sum            'C68 H112 Fe La6 O40'
_chemical_formula_weight         2458.88
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.067(6)
_cell_length_b                   25.297(11)
_cell_length_c                   14.968(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.757(13)
_cell_angle_gamma                90
_cell_volume                     4947(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26718
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5419
_reflns_number_total             8571
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     1141
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1069P)²+25.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O15-H15
 0.85 with sigma of 0.01
 O20-C32
 1.3 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.01
 C33-H14
 1.904121 with sigma of 0.02
 La1-H14
 3.116899 with sigma of 0.02
 C34-H15
 1.856669 with sigma of 0.02
 La1-H15
 3.142969 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim
O17 \\sim O18 \\sim O19 \\sim O20: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
4.a Riding coordinates:
 O14(H14)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.67032(6) 0.44785(3) 0.72775(5) 0.0460(3) Uani 1 1 d D . . . .
La2 La 0.34988(6) 0.41847(3) 0.59477(6) 0.0462(3) Uani 1 1 d . . . . .
La3 La 0.46306(6) 0.55445(3) 0.71425(6) 0.0443(2) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0384(6) Uani 1 2 d S . P . .
O13 O 0.1861(9) 0.4619(5) 0.4586(8) 0.071(2) Uani 1 1 d . U . . .
O14 O 0.6836(9) 0.4193(5) 0.9058(7) 0.075(2) Uani 1 1 d D U . . .
H14 H 0.674688 0.450990 0.922401 0.113 Uiso 1 1 d DR U . . .
O15 O 0.6141(8) 0.3486(5) 0.7160(9) 0.074(2) Uani 1 1 d D U . . .
H15 H 0.551(2) 0.3405(13) 0.687(7) 0.111 Uiso 1 1 d D U . . .
O16 O 0.5228(7) 0.4289(4) 0.5664(7) 0.0501(17) Uani 1 1 d . U . . .
O17 O 0.3838(7) 0.5104(4) 0.5468(7) 0.0509(17) Uani 1 1 d . U . . .
O18 O 0.5891(7) 0.5280(4) 0.6282(7) 0.0523(17) Uani 1 1 d . U . . .
O19 O 0.4941(8) 0.4559(4) 0.7334(7) 0.0564(17) Uani 1 1 d . U . . .
O20 O 0.4537(8) 0.5371(5) 0.8847(8) 0.0703(19) Uani 1 1 d D U . . .
C31 C 0.0825(17) 0.4488(9) 0.4223(17) 0.108(5) Uani 1 1 d . U . . .
H31A H 0.042684 0.479896 0.396236 0.163 Uiso 1 1 calc R U . . .
H31B H 0.063779 0.434883 0.473176 0.163 Uiso 1 1 calc R U . . .
H31C H 0.069662 0.422754 0.372644 0.163 Uiso 1 1 calc R U . . .
C32 C 0.4462(16) 0.5660(9) 0.9530(15) 0.110(5) Uani 1 1 d D U . . .
H32A H 0.385756 0.587495 0.928153 0.165 Uiso 1 1 calc R U . . .
H32B H 0.505322 0.588329 0.978504 0.165 Uiso 1 1 calc R U . . .
H32C H 0.441809 0.543648 1.003217 0.165 Uiso 1 1 calc R U . . .
C33 C 0.7709(15) 0.4017(8) 0.9893(15) 0.110(6) Uani 1 1 d D U . . .
H33A H 0.800065 0.370626 0.972727 0.165 Uiso 1 1 calc R U . . .
H33B H 0.748563 0.393550 1.041085 0.165 Uiso 1 1 calc R U . . .
H33C H 0.821481 0.429158 1.009069 0.165 Uiso 1 1 calc R U . . .
C34 C 0.6603(16) 0.3072(8) 0.7786(16) 0.107(5) Uani 1 1 d D U . . .
H34A H 0.663491 0.276532 0.742046 0.161 Uiso 1 1 calc R U . . .
H34B H 0.620925 0.299264 0.817291 0.161 Uiso 1 1 calc R U . . .
H34C H 0.728320 0.317378 0.819420 0.161 Uiso 1 1 calc R U . . .
O1_1 O 0.8113(8) 0.5133(5) 0.7553(8) 0.0677(18) Uani 1 1 d . U . . .
O2_1 O 0.6552(8) 0.5276(4) 0.8326(7) 0.0618(18) Uani 1 1 d . U . . .
C1_1 C 0.9743(14) 0.5469(9) 0.8452(16) 0.101(5) Uani 1 1 d . U . . .
H1A_1 H 1.011118 0.515367 0.842263 0.151 Uiso 1 1 calc R U . . .
H1B_1 H 1.007510 0.563748 0.906381 0.151 Uiso 1 1 calc R U . . .
H1C_1 H 0.973310 0.570557 0.794738 0.151 Uiso 1 1 calc R U . . .
C2_1 C 0.8651(13) 0.5325(8) 0.8329(13) 0.071(3) Uani 1 1 d . U . . .
C3_1 C 0.8302(14) 0.5487(7) 0.9058(13) 0.077(3) Uani 1 1 d . U . . .
H3_1 H 0.879188 0.561825 0.962041 0.092 Uiso 1 1 calc R U . . .
C4_1 C 0.7307(13) 0.5470(7) 0.9018(12) 0.069(2) Uani 1 1 d . U . . .
C5_1 C 0.7043(14) 0.5721(8) 0.9860(13) 0.082(4) Uani 1 1 d . U . . .
H5A_1 H 0.684145 0.608242 0.970938 0.124 Uiso 1 1 calc R U . . .
H5B_1 H 0.763349 0.570494 1.044574 0.124 Uiso 1 1 calc R U . . .
H5C_1 H 0.649107 0.552706 0.993726 0.124 Uiso 1 1 calc R U . . .
O1_2 O 0.3153(8) 0.6060(4) 0.7132(8) 0.0668(18) Uani 1 1 d . U . . .
O2_2 O 0.2959(8) 0.4956(4) 0.6876(7) 0.0592(17) Uani 1 1 d . U . . .
C1_2 C 0.1832(15) 0.6508(8) 0.7466(14) 0.085(4) Uani 1 1 d . U . . .
H1A_2 H 0.209076 0.660675 0.813232 0.127 Uiso 1 1 calc R U . . .
H1B_2 H 0.110596 0.645391 0.724949 0.127 Uiso 1 1 calc R U . . .
H1C_2 H 0.197541 0.678352 0.709336 0.127 Uiso 1 1 calc R U . . .
C2_2 C 0.2346(13) 0.5998(7) 0.7342(13) 0.068(2) Uani 1 1 d . U . . .
C3_2 C 0.1940(13) 0.5530(7) 0.7409(12) 0.065(2) Uani 1 1 d . U . . .
H3_2 H 0.141669 0.553443 0.764815 0.078 Uiso 1 1 calc R U . . .
C4_2 C 0.2200(13) 0.5041(7) 0.7166(12) 0.065(2) Uani 1 1 d . U . . .
C5_2 C 0.1599(13) 0.4567(7) 0.7217(13) 0.073(3) Uani 1 1 d . U . . .
H5A_2 H 0.111283 0.448666 0.658692 0.110 Uiso 1 1 calc R U . . .
H5B_2 H 0.124403 0.463676 0.764232 0.110 Uiso 1 1 calc R U . . .
H5C_2 H 0.205307 0.427270 0.745545 0.110 Uiso 1 1 calc R U . . .
O1_3 O 0.4388(8) 0.6260(4) 0.5932(8) 0.0617(19) Uani 1 1 d . U . . .
O2_3 O 0.5520(8) 0.6345(5) 0.7903(8) 0.0695(19) Uani 1 1 d . U . . .
C1_3 C 0.3682(14) 0.7035(7) 0.5120(13) 0.079(4) Uani 1 1 d . U . . .
H1A_3 H 0.403367 0.702331 0.468002 0.119 Uiso 1 1 calc R U . . .
H1B_3 H 0.359215 0.739637 0.526844 0.119 Uiso 1 1 calc R U . . .
H1C_3 H 0.302484 0.686890 0.483202 0.119 Uiso 1 1 calc R U . . .
C2_3 C 0.4288(13) 0.6754(6) 0.6010(12) 0.065(3) Uani 1 1 d . U . . .
C3_3 C 0.4726(13) 0.7033(7) 0.6857(12) 0.068(3) Uani 1 1 d . U . . .
H3_3 H 0.458533 0.739263 0.683226 0.082 Uiso 1 1 calc R U . . .
C4_3 C 0.5355(14) 0.6831(7) 0.7742(13) 0.071(3) Uani 1 1 d . U . . .
C5_3 C 0.5877(16) 0.7197(8) 0.8551(15) 0.095(5) Uani 1 1 d . U . . .
H5A_3 H 0.551436 0.720175 0.898302 0.143 Uiso 1 1 calc R U . . .
H5B_3 H 0.588676 0.754607 0.830487 0.143 Uiso 1 1 calc R U . . .
H5C_3 H 0.656565 0.707841 0.888940 0.143 Uiso 1 1 calc R U . . .
O1_4 O 0.7533(8) 0.4293(4) 0.6078(7) 0.0608(18) Uani 1 1 d . U . . .
O2_4 O 0.8317(8) 0.3981(5) 0.8050(8) 0.071(2) Uani 1 1 d . U . . .
C1_4 C 0.8510(14) 0.4044(8) 0.5155(13) 0.076(4) Uani 1 1 d . U . . .
H1A_4 H 0.800089 0.382082 0.470916 0.114 Uiso 1 1 calc R U . . .
H1B_4 H 0.917885 0.390640 0.525680 0.114 Uiso 1 1 calc R U . . .
H1C_4 H 0.845084 0.439501 0.489713 0.114 Uiso 1 1 calc R U . . .
C2_4 C 0.8354(12) 0.4057(7) 0.6100(12) 0.064(3) Uani 1 1 d . U . . .
C3_4 C 0.9057(12) 0.3841(7) 0.6918(12) 0.066(3) Uani 1 1 d . U . . .
H3_4 H 0.963535 0.369565 0.685343 0.079 Uiso 1 1 calc R U . . .
C4_4 C 0.9019(13) 0.3810(7) 0.7800(12) 0.068(3) Uani 1 1 d . U . . .
C5_4 C 0.9905(13) 0.3543(8) 0.8617(13) 0.087(5) Uani 1 1 d . U . . .
H5A_4 H 1.054656 0.367270 0.861732 0.131 Uiso 1 1 calc R U . . .
H5B_4 H 0.987072 0.316704 0.851838 0.131 Uiso 1 1 calc R U . . .
H5C_4 H 0.984987 0.362150 0.922296 0.131 Uiso 1 1 calc R U . . .
O1_5 O 0.4228(9) 0.3283(4) 0.5969(8) 0.0699(17) Uani 1 1 d . U . . .
O2_5 O 0.3204(8) 0.3850(4) 0.4271(8) 0.0623(18) Uani 1 1 d . U . . .
C1_5 C 0.4206(16) 0.2356(7) 0.5867(15) 0.091(5) Uani 1 1 d . U . . .
H1A_5 H 0.488715 0.226285 0.592097 0.136 Uiso 1 1 calc R U . . .
H1B_5 H 0.373288 0.209457 0.548774 0.136 Uiso 1 1 calc R U . . .
H1C_5 H 0.417580 0.236992 0.649698 0.136 Uiso 1 1 calc R U . . .
C2_5 C 0.3929(14) 0.2888(7) 0.5390(13) 0.071(2) Uani 1 1 d . U . . .
C3_5 C 0.3334(14) 0.2937(7) 0.4464(13) 0.074(3) Uani 1 1 d . U . . .
H3_5 H 0.310299 0.262244 0.413459 0.089 Uiso 1 1 calc R U . . .
C4_5 C 0.3014(13) 0.3393(7) 0.3927(13) 0.068(2) Uani 1 1 d . U . . .
C5_5 C 0.2417(15) 0.3370(8) 0.2832(12) 0.082(4) Uani 1 1 d . U . . .
H5A_5 H 0.170758 0.344367 0.269525 0.124 Uiso 1 1 calc R U . . .
H5B_5 H 0.248318 0.302324 0.259975 0.124 Uiso 1 1 calc R U . . .
H5C_5 H 0.268867 0.362718 0.251990 0.124 Uiso 1 1 calc R U . . .
O1_6 O 0.3502(9) 0.3725(5) 0.7453(8) 0.074(2) Uani 1 1 d . U . . .
O2_6 O 0.1982(9) 0.3632(5) 0.5624(9) 0.0755(19) Uani 1 1 d . U . . .
C1_6 C 0.3550(19) 0.3084(9) 0.8637(16) 0.107(5) Uani 1 1 d . U . . .
H1A_6 H 0.427571 0.314426 0.889381 0.160 Uiso 1 1 calc R U . . .
H1B_6 H 0.341765 0.271143 0.862486 0.160 Uiso 1 1 calc R U . . .
H1C_6 H 0.324415 0.325819 0.903358 0.160 Uiso 1 1 calc R U . . .
C2_6 C 0.3096(15) 0.3303(8) 0.7620(14) 0.078(3) Uani 1 1 d . U . . .
C3_6 C 0.2315(15) 0.3061(8) 0.6945(14) 0.083(3) Uani 1 1 d . U . . .
H3_6 H 0.208890 0.275179 0.713749 0.100 Uiso 1 1 calc R U . . .
C4_6 C 0.1781(15) 0.3211(8) 0.5972(14) 0.079(2) Uani 1 1 d . U . . .
C5_6 C 0.0953(16) 0.2883(9) 0.5328(17) 0.109(5) Uani 1 1 d . U . . .
H5A_6 H 0.040376 0.286833 0.556269 0.163 Uiso 1 1 calc R U . . .
H5B_6 H 0.120372 0.253257 0.530527 0.163 Uiso 1 1 calc R U . . .
H5C_6 H 0.070681 0.303356 0.469409 0.163 Uiso 1 1 calc R U . . .


_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 La3 3.9212(16) . ?
La1 O14 2.700(10) . ?
La1 O15 2.619(12) . ?
La1 O16 2.579(10) . ?
La1 O18 2.525(10) . ?
La1 O19 2.520(10) . ?
La1 O1_1 2.497(11) . ?
La1 O2_1 2.613(11) . ?
La1 O1_4 2.521(10) . ?
La1 O2_4 2.476(11) . ?
La2 La3 3.9313(17) . ?
La2 Fe1 3.5981(12) . ?
La2 O13 2.681(12) . ?
La2 O16 2.634(9) . ?
La2 O17 2.531(9) . ?
La2 O19 2.489(10) . ?
La2 O2_2 2.664(10) . ?
La2 O1_5 2.497(11) . ?
La2 O2_5 2.533(10) . ?
La2 O1_6 2.535(12) . ?
La2 O2_6 2.444(11) . ?
La3 O17 2.588(9) . ?
La3 O18 2.635(9) . ?
La3 O19 2.528(10) . ?
La3 O20 2.640(11) . ?
La3 O2_1 2.712(10) . ?
La3 O1_2 2.448(11) . ?
La3 O2_2 2.685(10) . ?
La3 O1_3 2.493(11) . ?
La3 O2_3 2.431(11) . ?
Fe1 O16 2.021(10) 3_666 ?
Fe1 O16 2.021(10) . ?
Fe1 O17 2.020(9) . ?
Fe1 O17 2.020(9) 3_666 ?
Fe1 O18 1.993(10) . ?
Fe1 O18 1.993(9) 3_666 ?
O13 C31 1.39(2) . ?
O14 H14 0.8610 . ?
O14 C33 1.461(16) . ?
O15 H15 0.855(10) . ?
O15 C34 1.39(2) . ?
O20 C32 1.293(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1_1 C2_1 1.228(19) . ?
O2_1 C4_1 1.275(19) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C1_1 C2_1 1.52(2) . ?
C2_1 C3_1 1.41(2) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.38(2) . ?
C4_1 C5_1 1.57(2) . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
O1_2 C2_2 1.294(19) . ?
O2_2 C4_2 1.310(18) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.52(2) . ?
C2_2 C3_2 1.34(2) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.38(2) . ?
C4_2 C5_2 1.48(2) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
O1_3 C2_3 1.268(18) . ?
O2_3 C4_3 1.26(2) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 H1C_3 0.9600 . ?
C1_3 C2_3 1.47(2) . ?
C2_3 C3_3 1.38(2) . ?
C3_3 H3_3 0.9300 . ?
C3_3 C4_3 1.39(2) . ?
C4_3 C5_3 1.48(2) . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
O1_4 C2_4 1.289(18) . ?
O2_4 C4_4 1.254(19) . ?
C1_4 H1A_4 0.9600 . ?
C1_4 H1B_4 0.9600 . ?
C1_4 H1C_4 0.9600 . ?
C1_4 C2_4 1.51(2) . ?
C2_4 C3_4 1.37(2) . ?
C3_4 H3_4 0.9300 . ?
C3_4 C4_4 1.34(2) . ?
C4_4 C5_4 1.54(2) . ?
C5_4 H5A_4 0.9600 . ?
C5_4 H5B_4 0.9600 . ?
C5_4 H5C_4 0.9600 . ?
O1_5 C2_5 1.286(19) . ?
O2_5 C4_5 1.254(19) . ?
C1_5 H1A_5 0.9600 . ?
C1_5 H1B_5 0.9600 . ?
C1_5 H1C_5 0.9600 . ?
C1_5 C2_5 1.51(2) . ?
C2_5 C3_5 1.33(2) . ?
C3_5 H3_5 0.9300 . ?
C3_5 C4_5 1.38(2) . ?
C4_5 C5_5 1.54(2) . ?
C5_5 H5A_5 0.9600 . ?
C5_5 H5B_5 0.9600 . ?
C5_5 H5C_5 0.9600 . ?
O1_6 C2_6 1.28(2) . ?
O2_6 C4_6 1.26(2) . ?
C1_6 H1A_6 0.9600 . ?
C1_6 H1B_6 0.9600 . ?
C1_6 H1C_6 0.9600 . ?
C1_6 C2_6 1.52(3) . ?
C2_6 C3_6 1.34(3) . ?
C3_6 H3_6 0.9300 . ?
C3_6 C4_6 1.42(3) . ?
C4_6 C5_6 1.46(3) . ?
C5_6 H5A_6 0.9600 . ?
C5_6 H5B_6 0.9600 . ?
C5_6 H5C_6 0.9600 . ?

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
O14 La1 La3 90.7(2) . . ?
O15 La1 La3 117.1(3) . . ?
O15 La1 O14 73.7(4) . . ?
O16 La1 La3 75.8(2) . . ?
O16 La1 O14 127.8(3) . . ?
O16 La1 O15 69.0(3) . . ?
O16 La1 O2_1 119.3(3) . . ?
O18 La1 La3 41.6(2) . . ?
O18 La1 O14 130.4(3) . . ?
O18 La1 O15 132.2(3) . . ?
O18 La1 O16 64.2(3) . . ?
O18 La1 O2_1 67.3(3) . . ?
O19 La1 La3 39.1(2) . . ?
O19 La1 O14 72.4(3) . . ?
O19 La1 O15 78.7(3) . . ?
O19 La1 O16 65.6(3) . . ?
O19 La1 O18 73.7(3) . . ?
O19 La1 O2_1 67.5(3) . . ?
O19 La1 O1_4 139.4(3) . . ?
O1_1 La1 La3 94.7(3) . . ?
O1_1 La1 O14 104.7(4) . . ?
O1_1 La1 O15 148.0(4) . . ?
O1_1 La1 O16 126.2(3) . . ?
O1_1 La1 O18 73.9(3) . . ?
O1_1 La1 O19 132.2(3) . . ?
O1_1 La1 O2_1 68.0(3) . . ?
O1_1 La1 O1_4 72.0(4) . . ?
O2_1 La1 La3 43.6(2) . . ?
O2_1 La1 O14 66.7(3) . . ?
O2_1 La1 O15 133.7(4) . . ?
O1_4 La1 La3 128.5(2) . . ?
O1_4 La1 O14 140.6(3) . . ?
O1_4 La1 O15 89.0(4) . . ?
O1_4 La1 O16 73.9(3) . . ?
O1_4 La1 O18 87.5(3) . . ?
O1_4 La1 O2_1 137.2(3) . . ?
O2_4 La1 La3 155.4(3) . . ?
O2_4 La1 O14 71.8(4) . . ?
O2_4 La1 O15 75.2(4) . . ?
O2_4 La1 O16 128.5(3) . . ?
O2_4 La1 O18 145.1(4) . . ?
O2_4 La1 O19 140.3(4) . . ?
O2_4 La1 O1_1 74.1(4) . . ?
O2_4 La1 O2_1 112.2(4) . . ?
O2_4 La1 O1_4 69.6(4) . . ?
Fe1 La2 La3 58.66(3) . . ?
O13 La2 La3 94.4(2) . . ?
O13 La2 Fe1 86.0(2) . . ?
O16 La2 La3 75.1(2) . . ?
O16 La2 Fe1 33.5(2) . . ?
O16 La2 O13 114.9(3) . . ?
O16 La2 O2_2 118.0(3) . . ?
O17 La2 La3 40.4(2) . . ?
O17 La2 Fe1 33.0(2) . . ?
O17 La2 O13 66.9(3) . . ?
O17 La2 O16 65.1(3) . . ?
O17 La2 O2_2 66.1(3) . . ?
O17 La2 O2_5 90.3(3) . . ?
O17 La2 O1_6 137.4(3) . . ?
O19 La2 La3 38.8(2) . . ?
O19 La2 Fe1 72.2(2) . . ?
O19 La2 O13 133.1(3) . . ?
O19 La2 O16 65.2(3) . . ?
O19 La2 O17 72.9(3) . . ?
O19 La2 O2_2 65.7(3) . . ?
O19 La2 O1_5 97.7(3) . . ?
O19 La2 O2_5 137.4(3) . . ?
O19 La2 O1_6 72.6(4) . . ?
O2_2 La2 La3 42.9(2) . . ?
O2_2 La2 Fe1 96.2(2) . . ?
O2_2 La2 O13 76.5(3) . . ?
O1_5 La2 La3 134.3(3) . . ?
O1_5 La2 Fe1 103.3(3) . . ?
O1_5 La2 O13 128.1(4) . . ?
O1_5 La2 O16 72.2(3) . . ?
O1_5 La2 O17 136.3(3) . . ?
O1_5 La2 O2_2 149.1(3) . . ?
O1_5 La2 O2_5 67.8(4) . . ?
O1_5 La2 O1_6 72.8(4) . . ?
O2_5 La2 La3 129.3(2) . . ?
O2_5 La2 Fe1 72.8(2) . . ?
O2_5 La2 O13 66.7(4) . . ?
O2_5 La2 O16 72.3(3) . . ?
O2_5 La2 O2_2 142.0(3) . . ?
O1_6 La2 La3 97.5(3) . . ?
O1_6 La2 Fe1 143.7(3) . . ?
O1_6 La2 O13 125.6(4) . . ?
O1_6 La2 O16 119.5(3) . . ?
O1_6 La2 O2_2 77.3(4) . . ?
O1_6 La2 O2_5 132.3(4) . . ?
O2_6 La2 La3 140.1(3) . . ?
O2_6 La2 Fe1 147.8(3) . . ?
O2_6 La2 O13 69.1(4) . . ?
O2_6 La2 O16 144.7(4) . . ?
O2_6 La2 O17 135.4(4) . . ?
O2_6 La2 O19 139.9(4) . . ?
O2_6 La2 O2_2 97.2(4) . . ?
O2_6 La2 O1_5 78.7(4) . . ?
O2_6 La2 O2_5 78.6(4) . . ?
O2_6 La2 O1_6 68.1(4) . . ?
La1 La3 La2 65.78(3) . . ?
O17 La3 La1 78.4(2) . . ?
O17 La3 La2 39.3(2) . . ?
O17 La3 O18 62.8(3) . . ?
O17 La3 O20 135.0(3) . . ?
O17 La3 O2_1 119.5(3) . . ?
O17 La3 O2_2 65.0(3) . . ?
O18 La3 La1 39.5(2) . . ?
O18 La3 La2 77.8(2) . . ?
O18 La3 O20 135.6(3) . . ?
O18 La3 O2_1 64.4(3) . . ?
O18 La3 O2_2 119.8(3) . . ?
O19 La3 La1 39.0(2) . . ?
O19 La3 La2 38.1(2) . . ?
O19 La3 O17 71.3(3) . . ?
O19 La3 O18 71.7(3) . . ?
O19 La3 O20 78.2(3) . . ?
O19 La3 O2_1 65.9(3) . . ?
O19 La3 O2_2 64.8(3) . . ?
O20 La3 La1 98.0(3) . . ?
O20 La3 La2 97.9(3) . . ?
O20 La3 O2_1 73.8(3) . . ?
O20 La3 O2_2 72.3(3) . . ?
O2_1 La3 La1 41.6(2) . . ?
O2_1 La3 La2 102.5(2) . . ?
O1_2 La3 La1 168.4(3) . . ?
O1_2 La3 La2 105.3(3) . . ?
O1_2 La3 O17 99.4(3) . . ?
O1_2 La3 O18 148.8(3) . . ?
O1_2 La3 O19 129.5(3) . . ?
O1_2 La3 O20 75.4(4) . . ?
O1_2 La3 O2_1 140.9(3) . . ?
O1_2 La3 O2_2 66.4(3) . . ?
O1_2 La3 O1_3 73.9(4) . . ?
O2_2 La3 La1 102.7(2) . . ?
O2_2 La3 La2 42.5(2) . . ?
O2_2 La3 O2_1 124.3(3) . . ?
O1_3 La3 La1 115.8(2) . . ?
O1_3 La3 La2 112.4(2) . . ?
O1_3 La3 O17 73.4(3) . . ?
O1_3 La3 O18 76.4(3) . . ?
O1_3 La3 O19 140.3(3) . . ?
O1_3 La3 O20 141.3(3) . . ?
O1_3 La3 O2_1 119.4(3) . . ?
O1_3 La3 O2_2 114.7(3) . . ?
O2_3 La3 La1 107.8(3) . . ?
O2_3 La3 La2 173.5(3) . . ?
O2_3 La3 O17 140.8(3) . . ?
O2_3 La3 O18 96.8(3) . . ?
O2_3 La3 O19 137.0(4) . . ?
O2_3 La3 O20 83.5(4) . . ?
O2_3 La3 O2_1 71.8(4) . . ?
O2_3 La3 O1_2 81.2(4) . . ?
O2_3 La3 O2_2 143.3(3) . . ?
O2_3 La3 O1_3 69.1(4) . . ?
La2 Fe1 La2 180.0 3_666 . ?
O16 Fe1 La2 46.1(3) 3_666 3_666 ?
O16 Fe1 La2 133.9(3) 3_666 . ?
O16 Fe1 La2 133.9(3) . 3_666 ?
O16 Fe1 La2 46.1(3) . . ?
O16 Fe1 O16 180.0 . 3_666 ?
O16 Fe1 O17 87.0(4) 3_666 3_666 ?
O16 Fe1 O17 93.0(4) . 3_666 ?
O16 Fe1 O17 87.0(4) . . ?
O16 Fe1 O17 93.0(4) 3_666 . ?
O17 Fe1 La2 137.0(3) . 3_666 ?
O17 Fe1 La2 43.0(3) . . ?
O17 Fe1 La2 137.0(3) 3_666 . ?
O17 Fe1 La2 43.0(3) 3_666 3_666 ?
O17 Fe1 O17 180.0 3_666 . ?
O18 Fe1 La2 94.3(3) 3_666 3_666 ?
O18 Fe1 La2 85.7(3) 3_666 . ?
O18 Fe1 La2 85.7(3) . 3_666 ?
O18 Fe1 La2 94.3(3) . . ?
O18 Fe1 O16 85.1(4) . . ?
O18 Fe1 O16 94.9(4) 3_666 . ?
O18 Fe1 O16 94.9(4) . 3_666 ?
O18 Fe1 O16 85.1(4) 3_666 3_666 ?
O18 Fe1 O17 94.5(4) . 3_666 ?
O18 Fe1 O17 85.5(4) . . ?
O18 Fe1 O17 94.5(4) 3_666 . ?
O18 Fe1 O17 85.5(4) 3_666 3_666 ?
O18 Fe1 O18 180.0(5) . 3_666 ?
C31 O13 La2 132.8(12) . . ?
La1 O14 H14 94.2 . . ?
C33 O14 La1 131.0(12) . . ?
C33 O14 H14 101.8 . . ?
La1 O15 H15 120(2) . . ?
C34 O15 La1 128.4(11) . . ?
C34 O15 H15 108(3) . . ?
La1 O16 La2 109.7(3) . . ?
Fe1 O16 La1 102.8(4) . . ?
Fe1 O16 La2 100.4(4) . . ?
La2 O17 La3 100.4(3) . . ?
Fe1 O17 La2 103.9(4) . . ?
Fe1 O17 La3 106.2(4) . . ?
La1 O18 La3 98.9(3) . . ?
Fe1 O18 La1 105.6(4) . . ?
Fe1 O18 La3 105.3(4) . . ?
La1 O19 La3 101.9(4) . . ?
La2 O19 La1 116.7(4) . . ?
La2 O19 La3 103.2(4) . . ?
C32 O20 La3 135.9(14) . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O20 C32 H32A 109.6 . . ?
O20 C32 H32B 109.5 . . ?
O20 C32 H32C 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 H33A 109.5 . . ?
O14 C33 H33B 109.5 . . ?
O14 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2_1 O1_1 La1 126.3(11) . . ?
La1 O2_1 La3 94.8(3) . . ?
C4_1 O2_1 La1 123.8(10) . . ?
C4_1 O2_1 La3 139.7(10) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
O1_1 C2_1 C1_1 116.7(16) . . ?
O1_1 C2_1 C3_1 125.2(16) . . ?
C3_1 C2_1 C1_1 117.5(16) . . ?
C2_1 C3_1 H3_1 116.7 . . ?
C4_1 C3_1 C2_1 126.5(17) . . ?
C4_1 C3_1 H3_1 116.7 . . ?
O2_1 C4_1 C3_1 125.0(16) . . ?
O2_1 C4_1 C5_1 115.6(15) . . ?
C3_1 C4_1 C5_1 119.4(16) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_2 O1_2 La3 138.8(11) . . ?
La2 O2_2 La3 94.6(3) . . ?
C4_2 O2_2 La2 135.9(10) . . ?
C4_2 O2_2 La3 129.5(10) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
O1_2 C2_2 C1_2 115.2(16) . . ?
O1_2 C2_2 C3_2 124.3(16) . . ?
C3_2 C2_2 C1_2 120.4(16) . . ?
C2_2 C3_2 H3_2 116.1 . . ?
C2_2 C3_2 C4_2 127.9(16) . . ?
C4_2 C3_2 H3_2 116.1 . . ?
O2_2 C4_2 C3_2 124.4(15) . . ?
O2_2 C4_2 C5_2 115.7(15) . . ?
C3_2 C4_2 C5_2 119.9(15) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_3 O1_3 La3 129.6(10) . . ?
C4_3 O2_3 La3 134.3(11) . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
O1_3 C2_3 C1_3 116.1(15) . . ?
O1_3 C2_3 C3_3 124.2(16) . . ?
C3_3 C2_3 C1_3 119.7(16) . . ?
C2_3 C3_3 H3_3 116.6 . . ?
C2_3 C3_3 C4_3 126.8(16) . . ?
C4_3 C3_3 H3_3 116.6 . . ?
O2_3 C4_3 C3_3 123.2(16) . . ?
O2_3 C4_3 C5_3 116.9(17) . . ?
C3_3 C4_3 C5_3 119.9(17) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_4 O1_4 La1 135.6(10) . . ?
C4_4 O2_4 La1 136.3(11) . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
O1_4 C2_4 C1_4 115.3(14) . . ?
O1_4 C2_4 C3_4 123.4(15) . . ?
C3_4 C2_4 C1_4 121.3(15) . . ?
C2_4 C3_4 H3_4 115.7 . . ?
C4_4 C3_4 C2_4 128.5(16) . . ?
C4_4 C3_4 H3_4 115.7 . . ?
O2_4 C4_4 C3_4 126.5(16) . . ?
O2_4 C4_4 C5_4 114.1(16) . . ?
C3_4 C4_4 C5_4 119.3(16) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_5 O1_5 La2 132.1(11) . . ?
C4_5 O2_5 La2 130.3(11) . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
O1_5 C2_5 C1_5 114.4(16) . . ?
O1_5 C2_5 C3_5 123.4(17) . . ?
C3_5 C2_5 C1_5 121.9(17) . . ?
C2_5 C3_5 H3_5 115.6 . . ?
C2_5 C3_5 C4_5 128.8(18) . . ?
C4_5 C3_5 H3_5 115.6 . . ?
O2_5 C4_5 C3_5 123.8(17) . . ?
O2_5 C4_5 C5_5 115.0(16) . . ?
C3_5 C4_5 C5_5 121.2(16) . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C2_6 O1_6 La2 134.7(11) . . ?
C4_6 O2_6 La2 135.5(12) . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
O1_6 C2_6 C1_6 116.6(17) . . ?
O1_6 C2_6 C3_6 122.5(18) . . ?
C3_6 C2_6 C1_6 120.9(19) . . ?
C2_6 C3_6 H3_6 115.5 . . ?
C2_6 C3_6 C4_6 128.9(19) . . ?
C4_6 C3_6 H3_6 115.5 . . ?
O2_6 C4_6 C3_6 122.3(17) . . ?
O2_6 C4_6 C5_6 116.9(18) . . ?
C3_6 C4_6 C5_6 120.9(18) . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1_1 C2_1 C1_1 148.9(14) . . . . ?
La1 O1_1 C2_1 C3_1 -40(3) . . . . ?
La1 O2_1 C4_1 C3_1 32(2) . . . . ?
La1 O2_1 C4_1 C5_1 -149.8(12) . . . . ?
La1 O1_4 C2_4 C1_4 179.1(11) . . . . ?
La1 O1_4 C2_4 C3_4 -2(3) . . . . ?
La1 O2_4 C4_4 C3_4 -3(3) . . . . ?
La1 O2_4 C4_4 C5_4 176.8(11) . . . . ?
La2 O2_2 C4_2 C3_2 -161.8(12) . . . . ?
La2 O2_2 C4_2 C5_2 18(2) . . . . ?
La2 O1_5 C2_5 C1_5 -149.0(13) . . . . ?
La2 O1_5 C2_5 C3_5 25(3) . . . . ?
La2 O2_5 C4_5 C3_5 -29(3) . . . . ?
La2 O2_5 C4_5 C5_5 153.4(11) . . . . ?
La2 O1_6 C2_6 C1_6 161.9(13) . . . . ?
La2 O1_6 C2_6 C3_6 -18(3) . . . . ?
La2 O2_6 C4_6 C3_6 28(3) . . . . ?
La2 O2_6 C4_6 C5_6 -152.7(15) . . . . ?
La3 O2_1 C4_1 C3_1 -128.9(17) . . . . ?
La3 O2_1 C4_1 C5_1 49(2) . . . . ?
La3 O1_2 C2_2 C1_2 163.0(12) . . . . ?
La3 O1_2 C2_2 C3_2 -20(3) . . . . ?
La3 O2_2 C4_2 C3_2 22(2) . . . . ?
La3 O2_2 C4_2 C5_2 -158.7(11) . . . . ?
La3 O1_3 C2_3 C1_3 -151.1(12) . . . . ?
La3 O1_3 C2_3 C3_3 30(2) . . . . ?
La3 O2_3 C4_3 C3_3 -21(3) . . . . ?
La3 O2_3 C4_3 C5_3 159.7(13) . . . . ?
O1_1 C2_1 C3_1 C4_1 -2(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 169.4(19) . . . . ?
C2_1 C3_1 C4_1 O2_1 4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -173.9(19) . . . . ?
O1_2 C2_2 C3_2 C4_2 -8(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 168.5(18) . . . . ?
C2_2 C3_2 C4_2 O2_2 4(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -175.0(18) . . . . ?
O1_3 C2_3 C3_3 C4_3 2(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -176.7(17) . . . . ?
C2_3 C3_3 C4_3 O2_3 -8(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 171.8(19) . . . . ?
O1_4 C2_4 C3_4 C4_4 3(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -178.4(19) . . . . ?
C2_4 C3_4 C4_4 O2_4 0(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 179.6(17) . . . . ?
O1_5 C2_5 C3_5 C4_5 7(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -179.9(19) . . . . ?
C2_5 C3_5 C4_5 O2_5 -4(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 173.4(18) . . . . ?
O1_6 C2_6 C3_6 C4_6 -2(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 179(2) . . . . ?
C2_6 C3_6 C4_6 O2_6 -3(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_la6co_a
_database_code_depnum_ccdc_archive 'CCDC 2277123'
loop_
_audit_author_name
_audit_author_address
JIANG
;zhejiang normal university
China
;
_audit_update_record             
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H112 Co La6 O40'
_chemical_formula_sum            'C68 H112 Co La6 O40'
_chemical_formula_weight         2461.96
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.053(5)
_cell_length_b                   25.317(9)
_cell_length_c                   14.775(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.095(11)
_cell_angle_gamma                90
_cell_volume                     4904(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.7368.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.697
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7060
_reflns_number_total             10128
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.868
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²+5.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C32-O18
 1.45 with sigma of 0.02
 C34-O20
 1.45 with sigma of 0.02
 O20-H20
 0.85 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 La2-H20
 3.102137 with sigma of 0.02
 C34-H20
 1.879438 with sigma of 0.02
 La3-H17
 3.210424 with sigma of 0.02
 C31-H17
 1.880768 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O18 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O19 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O17 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O20 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Riding coordinates:
 C32(H32A,H32B,H32C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1C,H1A,H1B), C5(H5A,H5B,H5C), C1(H1B,H1C,H1A),
 C5(H5A,H5B,H5C), C1(H1C,H1A,H1B), C5(H5B,H5C,H5A), C1(H1B,H1C,H1A), C5(H5B,H5C,
 H5A), C1(H1B,H1C,H1A), C5(H5C,H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_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 1.03790(4) 0.05525(2) 0.78930(4) 0.04664(17) Uani 1 1 d . . . . .
La2 La 0.83211(4) -0.05144(2) 0.77493(4) 0.04698(17) Uani 1 1 d D . . . .
La3 La 1.15000(4) -0.08064(2) 0.90967(4) 0.04702(17) Uani 1 1 d D . . . .
Co1 Co 1.000000 0.000000 1.000000 0.0357(3) Uani 1 2 d S . P . .
O13 O 1.1122(4) 0.0102(2) 0.9566(4) 0.0433(13) Uani 1 1 d . . . . .
O14 O 1.0064(5) -0.0424(3) 0.7688(4) 0.0498(14) Uani 1 1 d . . . . .
O15 O 0.9161(4) 0.0276(2) 0.8766(4) 0.0406(12) Uani 1 1 d . . . . .
O16 O 0.9796(4) -0.0684(2) 0.9379(4) 0.0419(12) Uani 1 1 d . . . . .
O17 O 1.3152(6) -0.0374(4) 1.0466(6) 0.076(2) Uani 1 1 d D U . . .
H17 H 1.3072(19) -0.024(4) 1.097(3) 0.114 Uiso 1 1 d D U . . .
O18 O 1.0451(8) 0.0375(5) 0.6154(7) 0.108(3) Uani 1 1 d D U . . .
O19 O 0.8171(8) -0.0797(4) 0.6000(6) 0.099(3) Uani 1 1 d . U . . .
O20 O 0.8865(7) -0.1498(3) 0.7817(7) 0.094(3) Uani 1 1 d D U . . .
H20 H 0.946(5) -0.1582(17) 0.820(8) 0.142 Uiso 1 1 d D U . . .
C31 C 1.4219(14) -0.0500(8) 1.0781(16) 0.140(7) Uani 1 1 d D U . . .
H31A H 1.442138 -0.052617 1.022753 0.211 Uiso 1 1 calc R U . . .
H31B H 1.434192 -0.083133 1.112087 0.211 Uiso 1 1 calc R U . . .
H31C H 1.460750 -0.022759 1.120599 0.211 Uiso 1 1 calc R U . . .
C32 C 1.0600(13) 0.0776(9) 0.5565(13) 0.161(7) Uani 1 1 d D U . . .
H32A H 1.118634 0.097452 0.594562 0.241 Uiso 1 1 d R U . . .
H32B H 1.001354 0.100532 0.534212 0.241 Uiso 1 1 d R U . . .
H32C H 1.071614 0.062652 0.501732 0.241 Uiso 1 1 d R U . . .
C33 C 0.7343(15) -0.0918(8) 0.5123(10) 0.132(6) Uani 1 1 d . U . . .
H33A H 0.756405 -0.117027 0.475437 0.198 Uiso 1 1 calc R U . . .
H33B H 0.712179 -0.060126 0.474832 0.198 Uiso 1 1 calc R U . . .
H33C H 0.678818 -0.106349 0.527507 0.198 Uiso 1 1 calc R U . . .
C34 C 0.8430(16) -0.1924(6) 0.7205(15) 0.158(8) Uani 1 1 d D U . . .
H34A H 0.771895 -0.185612 0.686122 0.238 Uiso 1 1 calc R U . . .
H34B H 0.850615 -0.223970 0.758434 0.238 Uiso 1 1 calc R U . . .
H34C H 0.876792 -0.196844 0.674887 0.238 Uiso 1 1 calc R U . . .
O1_2 O 1.0758(6) -0.1711(3) 0.9045(5) 0.0648(18) Uani 1 1 d . . . . .
O2_2 O 1.1792(6) -0.1163(3) 1.0756(5) 0.0620(17) Uani 1 1 d . . . . .
C1_2 C 1.0751(14) -0.2640(5) 0.9155(12) 0.109(5) Uani 1 1 d . . . . .
H1A_2 H 1.101169 -0.290760 0.964139 0.164 Uiso 1 1 calc R U . . .
H1B_2 H 1.101791 -0.269289 0.864833 0.164 Uiso 1 1 calc R U . . .
H1C_2 H 1.001986 -0.265997 0.888823 0.164 Uiso 1 1 calc R U . . .
C2_2 C 1.1066(10) -0.2109(4) 0.9601(10) 0.073(3) Uani 1 1 d . . . . .
C3_2 C 1.1662(12) -0.2083(5) 1.0565(10) 0.088(4) Uani 1 1 d . . . . .
H3_2 H 1.189061 -0.240078 1.088601 0.106 Uiso 1 1 calc R U . . .
C4_2 C 1.1956(9) -0.1617(4) 1.1108(8) 0.064(3) Uani 1 1 d . . . . .
C5_2 C 1.2542(14) -0.1642(6) 1.2165(9) 0.107(5) Uani 1 1 d . . . . .
H5A_2 H 1.265326 -0.200405 1.236627 0.161 Uiso 1 1 calc R U . . .
H5B_2 H 1.216628 -0.146781 1.250741 0.161 Uiso 1 1 calc R U . . .
H5C_2 H 1.318762 -0.146870 1.230536 0.161 Uiso 1 1 calc R U . . .
O1_3 O 1.1840(6) 0.1076(3) 0.7879(6) 0.070(2) Uani 1 1 d . . . . .
O2_3 O 1.2065(5) -0.0027(3) 0.8188(5) 0.0596(17) Uani 1 1 d . . . . .
C1_3 C 1.3091(11) 0.1507(5) 0.7487(12) 0.092(4) Uani 1 1 d . . . . .
H1C_3 H 1.312023 0.148770 0.684839 0.138 Uiso 1 1 calc R U . . .
H1A_3 H 1.376876 0.154550 0.795628 0.138 Uiso 1 1 calc R U . . .
H1B_3 H 1.268498 0.180467 0.752500 0.138 Uiso 1 1 calc R U . . .
C2_3 C 1.2638(8) 0.1026(5) 0.7685(9) 0.065(3) Uani 1 1 d . . . . .
C3_3 C 1.3068(9) 0.0542(5) 0.7630(10) 0.073(3) Uani 1 1 d . . . . .
H3_3 H 1.360145 0.054554 0.739825 0.088 Uiso 1 1 calc R U . . .
C4_3 C 1.2797(8) 0.0046(4) 0.7882(8) 0.061(2) Uani 1 1 d . . . . .
C5_3 C 1.3408(10) -0.0424(5) 0.7833(12) 0.091(4) Uani 1 1 d . . . . .
H5A_3 H 1.375468 -0.035528 0.739193 0.137 Uiso 1 1 calc R U . . .
H5B_3 H 1.296501 -0.072263 0.761001 0.137 Uiso 1 1 calc R U . . .
H5C_3 H 1.389967 -0.049664 0.846654 0.137 Uiso 1 1 calc R U . . .
O1_4 O 0.9506(7) 0.1366(3) 0.7108(6) 0.079(2) Uani 1 1 d . . . . .
O2_4 O 1.0604(6) 0.1266(3) 0.9096(5) 0.0621(17) Uani 1 1 d . . . . .
C1_4 C 0.9162(17) 0.2230(6) 0.6461(14) 0.133(7) Uani 1 1 d . . . . .
H1B_4 H 0.943502 0.257838 0.664249 0.199 Uiso 1 1 calc R U . . .
H1C_4 H 0.844324 0.223311 0.633755 0.199 Uiso 1 1 calc R U . . .
H1A_4 H 0.927550 0.212203 0.588481 0.199 Uiso 1 1 calc R U . . .
C2_4 C 0.9695(11) 0.1842(5) 0.7288(11) 0.083(4) Uani 1 1 d . . . . .
C3_4 C 1.0274(13) 0.2042(5) 0.8165(13) 0.098(5) Uani 1 1 d . . . . .
H3_4 H 1.038014 0.240547 0.819043 0.117 Uiso 1 1 calc R U . . .
C4_4 C 1.0729(9) 0.1769(4) 0.9033(9) 0.068(3) Uani 1 1 d . . . . .
C5_4 C 1.1332(13) 0.2043(5) 0.9932(11) 0.096(4) Uani 1 1 d . . . . .
H5A_4 H 1.155357 0.237837 0.977615 0.144 Uiso 1 1 calc R U . . .
H5B_4 H 1.191677 0.183286 1.028545 0.144 Uiso 1 1 calc R U . . .
H5C_4 H 1.092199 0.209710 1.032112 0.144 Uiso 1 1 calc R U . . .
O1_5 O 0.6911(6) 0.0150(3) 0.7500(6) 0.072(2) Uani 1 1 d . . . . .
O2_5 O 0.8467(5) 0.0299(3) 0.6714(5) 0.0645(18) Uani 1 1 d . . . . .
C1_5 C 0.5240(11) 0.0455(10) 0.6598(17) 0.161(10) Uani 1 1 d . . . . .
H1C_5 H 0.485550 0.054816 0.593690 0.242 Uiso 1 1 calc R U . . .
H1A_5 H 0.523529 0.074460 0.701501 0.242 Uiso 1 1 calc R U . . .
H1B_5 H 0.493850 0.015023 0.677491 0.242 Uiso 1 1 calc R U . . .
C2_5 C 0.6359(9) 0.0327(7) 0.6706(11) 0.088(4) Uani 1 1 d . . . . .
C3_5 C 0.6697(11) 0.0486(6) 0.5965(10) 0.100(5) Uani 1 1 d . . . . .
H3_5 H 0.620620 0.060235 0.538881 0.120 Uiso 1 1 calc R U . . .
C4_5 C 0.7720(11) 0.0483(5) 0.6021(8) 0.080(4) Uani 1 1 d . . . . .
C5_5 C 0.7974(13) 0.0719(8) 0.5190(11) 0.117(6) Uani 1 1 d . . . . .
H5B_5 H 0.736926 0.072880 0.461671 0.176 Uiso 1 1 calc R U . . .
H5C_5 H 0.848143 0.050557 0.507123 0.176 Uiso 1 1 calc R U . . .
H5A_5 H 0.823054 0.107093 0.535649 0.176 Uiso 1 1 calc R U . . .
O1_6 O 0.7501(5) -0.0724(3) 0.8934(5) 0.0654(18) Uani 1 1 d . . . . .
O2_6 O 0.6701(6) -0.1013(3) 0.6935(6) 0.076(2) Uani 1 1 d . . . . .
C1_6 C 0.6474(11) -0.0962(6) 0.9823(10) 0.088(4) Uani 1 1 d . . . . .
H1B_6 H 0.581698 -0.111410 0.971656 0.132 Uiso 1 1 calc R U . . .
H1C_6 H 0.649717 -0.060998 1.007306 0.132 Uiso 1 1 calc R U . . .
H1A_6 H 0.699293 -0.117299 1.028239 0.132 Uiso 1 1 calc R U . . .
C2_6 C 0.6651(8) -0.0944(4) 0.8901(8) 0.063(3) Uani 1 1 d . . . . .
C3_6 C 0.5928(9) -0.1156(5) 0.8046(9) 0.072(3) Uani 1 1 d . . . . .
H3_6 H 0.534235 -0.129674 0.810599 0.086 Uiso 1 1 calc R U . . .
C4_6 C 0.5982(8) -0.1180(4) 0.7155(9) 0.067(3) Uani 1 1 d . . . . .
C5_6 C 0.5084(12) -0.1412(7) 0.6328(13) 0.125(7) Uani 1 1 d . . . . .
H5B_6 H 0.481278 -0.170807 0.656345 0.187 Uiso 1 1 calc R U . . .
H5C_6 H 0.530902 -0.152694 0.581924 0.187 Uiso 1 1 calc R U . . .
H5A_6 H 0.456396 -0.114837 0.608173 0.187 Uiso 1 1 calc R U . . .
O1_7 O 1.3014(7) -0.1374(3) 0.9420(7) 0.085(2) Uani 1 1 d . . . . .
O2_7 O 1.1501(7) -0.1263(3) 0.7580(6) 0.080(2) Uani 1 1 d . . . . .
C1_7 C 1.4110(15) -0.2093(8) 0.9759(18) 0.166(10) Uani 1 1 d . . . . .
H1B_7 H 1.398226 -0.246348 0.963600 0.248 Uiso 1 1 calc R U . . .
H1C_7 H 1.417284 -0.201583 1.041456 0.248 Uiso 1 1 calc R U . . .
H1A_7 H 1.473099 -0.199882 0.966776 0.248 Uiso 1 1 calc R U . . .
C2_7 C 1.3250(12) -0.1785(6) 0.9079(14) 0.099(5) Uani 1 1 d . . . . .
C3_7 C 1.2718(16) -0.1936(6) 0.8093(15) 0.113(6) Uani 1 1 d . . . . .
H3_7 H 1.293811 -0.224390 0.788629 0.136 Uiso 1 1 calc R U . . .
C4_7 C 1.1899(14) -0.1671(6) 0.7403(11) 0.091(4) Uani 1 1 d . . . . .
C5_7 C 1.1496(19) -0.1887(7) 0.6390(14) 0.148(8) Uani 1 1 d . . . . .
H5C_7 H 1.156513 -0.226421 0.641015 0.222 Uiso 1 1 calc R U . . .
H5A_7 H 1.187534 -0.173969 0.602416 0.222 Uiso 1 1 calc R U . . .
H5B_7 H 1.078919 -0.179433 0.608597 0.222 Uiso 1 1 calc R U . . .


_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 La2 3.9068(12) . ?
La1 La3 3.9323(13) . ?
La1 O13 2.578(6) . ?
La1 O14 2.509(6) . ?
La1 O15 2.584(6) . ?
La1 O18 2.646(10) . ?
La1 O1_3 2.450(7) . ?
La1 O2_3 2.686(7) . ?
La1 O1_4 2.463(8) . ?
La1 O2_4 2.473(7) . ?
La1 O2_5 2.701(7) . ?
La2 Co1 3.5600(11) . ?
La2 O14 2.495(7) . ?
La2 O15 2.525(5) . ?
La2 O16 2.585(6) . ?
La2 O19 2.615(9) . ?
La2 O20 2.597(8) . ?
La2 O1_5 2.524(8) . ?
La2 O2_5 2.617(7) . ?
La2 O1_6 2.475(7) . ?
La2 O2_6 2.501(7) . ?
La3 Co1 3.5238(9) . ?
La3 O13 2.513(6) . ?
La3 O14 2.514(6) . ?
La3 O16 2.593(6) . ?
La3 O17 2.702(8) . ?
La3 O1_2 2.506(7) . ?
La3 O2_2 2.503(7) . ?
La3 O2_3 2.663(7) . ?
La3 O1_7 2.467(8) . ?
La3 O2_7 2.523(9) . ?
Co1 O13 1.921(6) 3_757 ?
Co1 O13 1.921(6) . ?
Co1 O15 1.911(5) 3_757 ?
Co1 O15 1.911(5) . ?
Co1 O16 1.933(6) . ?
Co1 O16 1.933(6) 3_757 ?
O17 H17 0.857(10) . ?
O17 C31 1.437(19) . ?
O18 C32 1.401(15) . ?
O19 C33 1.429(16) . ?
O20 H20 0.854(10) . ?
O20 C34 1.397(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9563 . ?
C32 H32B 0.9638 . ?
C32 H32C 0.9592 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1_2 C2_2 1.273(13) . ?
O2_2 C4_2 1.250(12) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.492(18) . ?
C2_2 C3_2 1.370(19) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.403(18) . ?
C4_2 C5_2 1.481(16) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
O1_3 C2_3 1.259(13) . ?
O2_3 C4_3 1.277(12) . ?
C1_3 H1C_3 0.9600 . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 C2_3 1.451(16) . ?
C2_3 C3_3 1.382(16) . ?
C3_3 H3_3 0.9300 . ?
C3_3 C4_3 1.401(15) . ?
C4_3 C5_3 1.482(16) . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
O1_4 C2_4 1.242(15) . ?
O2_4 C4_4 1.293(12) . ?
C1_4 H1B_4 0.9600 . ?
C1_4 H1C_4 0.9600 . ?
C1_4 H1A_4 0.9600 . ?
C1_4 C2_4 1.538(19) . ?
C2_4 C3_4 1.36(2) . ?
C3_4 H3_4 0.9300 . ?
C3_4 C4_4 1.393(19) . ?
C4_4 C5_4 1.467(17) . ?
C5_4 H5A_4 0.9600 . ?
C5_4 H5B_4 0.9600 . ?
C5_4 H5C_4 0.9600 . ?
O1_5 C2_5 1.234(15) . ?
O2_5 C4_5 1.263(14) . ?
C1_5 H1C_5 0.9600 . ?
C1_5 H1A_5 0.9600 . ?
C1_5 H1B_5 0.9600 . ?
C1_5 C2_5 1.557(18) . ?
C2_5 C3_5 1.40(2) . ?
C3_5 H3_5 0.9300 . ?
C3_5 C4_5 1.41(2) . ?
C4_5 C5_5 1.518(19) . ?
C5_5 H5B_5 0.9600 . ?
C5_5 H5C_5 0.9600 . ?
C5_5 H5A_5 0.9600 . ?
O1_6 C2_6 1.302(12) . ?
O2_6 C4_6 1.242(15) . ?
C1_6 H1B_6 0.9600 . ?
C1_6 H1C_6 0.9600 . ?
C1_6 H1A_6 0.9600 . ?
C1_6 C2_6 1.471(17) . ?
C2_6 C3_6 1.411(15) . ?
C3_6 H3_6 0.9300 . ?
C3_6 C4_6 1.348(17) . ?
C4_6 C5_6 1.523(15) . ?
C5_6 H5B_6 0.9600 . ?
C5_6 H5C_6 0.9600 . ?
C5_6 H5A_6 0.9600 . ?
O1_7 C2_7 1.253(16) . ?
O2_7 C4_7 1.246(16) . ?
C1_7 H1B_7 0.9600 . ?
C1_7 H1C_7 0.9600 . ?
C1_7 H1A_7 0.9600 . ?
C1_7 C2_7 1.48(2) . ?
C2_7 C3_7 1.43(2) . ?
C3_7 H3_7 0.9300 . ?
C3_7 C4_7 1.40(2) . ?
C4_7 C5_7 1.50(2) . ?
C5_7 H5C_7 0.9600 . ?
C5_7 H5A_7 0.9600 . ?
C5_7 H5B_7 0.9600 . ?

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
La2 La1 La3 65.66(3) . . ?
O13 La1 La2 77.44(13) . . ?
O13 La1 La3 38.83(13) . . ?
O13 La1 O15 60.90(17) . . ?
O13 La1 O18 135.4(3) . . ?
O13 La1 O2_3 64.74(19) . . ?
O13 La1 O2_5 118.6(2) . . ?
O14 La1 La2 38.54(15) . . ?
O14 La1 La3 38.52(14) . . ?
O14 La1 O13 70.91(19) . . ?
O14 La1 O15 70.95(19) . . ?
O14 La1 O18 77.4(3) . . ?
O14 La1 O2_3 65.7(2) . . ?
O14 La1 O2_5 66.2(2) . . ?
O15 La1 La2 39.56(12) . . ?
O15 La1 La3 76.49(12) . . ?
O15 La1 O18 134.6(3) . . ?
O15 La1 O2_3 118.36(18) . . ?
O15 La1 O2_5 64.75(19) . . ?
O18 La1 La2 96.7(3) . . ?
O18 La1 La3 98.1(3) . . ?
O18 La1 O2_3 74.0(3) . . ?
O18 La1 O2_5 73.2(3) . . ?
O1_3 La1 La2 168.43(18) . . ?
O1_3 La1 La3 106.05(18) . . ?
O1_3 La1 O13 101.3(2) . . ?
O1_3 La1 O14 130.0(2) . . ?
O1_3 La1 O15 149.2(2) . . ?
O1_3 La1 O18 76.0(3) . . ?
O1_3 La1 O2_3 66.7(2) . . ?
O1_3 La1 O1_4 79.7(3) . . ?
O1_3 La1 O2_4 73.8(3) . . ?
O1_3 La1 O2_5 139.9(2) . . ?
O2_3 La1 La2 102.92(15) . . ?
O2_3 La1 La3 42.45(14) . . ?
O2_3 La1 O2_5 126.1(2) . . ?
O1_4 La1 La2 108.6(2) . . ?
O1_4 La1 La3 174.3(2) . . ?
O1_4 La1 O13 141.5(2) . . ?
O1_4 La1 O14 136.9(2) . . ?
O1_4 La1 O15 98.9(2) . . ?
O1_4 La1 O18 82.6(3) . . ?
O1_4 La1 O2_3 142.5(3) . . ?
O1_4 La1 O2_4 69.0(3) . . ?
O1_4 La1 O2_5 71.6(3) . . ?
O2_4 La1 La2 116.41(17) . . ?
O2_4 La1 La3 112.77(16) . . ?
O2_4 La1 O13 74.4(2) . . ?
O2_4 La1 O14 141.0(2) . . ?
O2_4 La1 O15 77.0(2) . . ?
O2_4 La1 O18 141.5(3) . . ?
O2_4 La1 O2_3 113.9(2) . . ?
O2_4 La1 O2_5 118.5(2) . . ?
O2_5 La1 La2 41.89(15) . . ?
O2_5 La1 La3 103.13(16) . . ?
Co1 La2 La1 57.827(19) . . ?
O14 La2 La1 38.81(15) . . ?
O14 La2 Co1 70.79(14) . . ?
O14 La2 O15 72.18(19) . . ?
O14 La2 O16 65.21(19) . . ?
O14 La2 O19 73.8(3) . . ?
O14 La2 O20 79.1(3) . . ?
O14 La2 O1_5 131.5(2) . . ?
O14 La2 O2_5 67.8(2) . . ?
O14 La2 O2_6 139.9(2) . . ?
O15 La2 La1 40.68(13) . . ?
O15 La2 Co1 31.08(12) . . ?
O15 La2 O16 62.05(18) . . ?
O15 La2 O19 131.2(3) . . ?
O15 La2 O20 132.0(2) . . ?
O15 La2 O2_5 66.8(2) . . ?
O16 La2 La1 74.62(13) . . ?
O16 La2 Co1 31.94(13) . . ?
O16 La2 O19 128.8(3) . . ?
O16 La2 O20 71.3(2) . . ?
O16 La2 O2_5 118.0(2) . . ?
O19 La2 La1 92.2(2) . . ?
O19 La2 Co1 144.5(2) . . ?
O19 La2 O2_5 68.5(3) . . ?
O20 La2 La1 117.3(2) . . ?
O20 La2 Co1 103.20(18) . . ?
O20 La2 O19 72.1(4) . . ?
O20 La2 O2_5 133.9(3) . . ?
O1_5 La2 La1 94.25(19) . . ?
O1_5 La2 Co1 96.6(2) . . ?
O1_5 La2 O15 74.5(2) . . ?
O1_5 La2 O16 124.8(2) . . ?
O1_5 La2 O19 105.0(3) . . ?
O1_5 La2 O20 148.2(3) . . ?
O1_5 La2 O2_5 67.2(2) . . ?
O2_5 La2 La1 43.57(16) . . ?
O2_5 La2 Co1 95.34(17) . . ?
O1_6 La2 La1 129.34(17) . . ?
O1_6 La2 Co1 74.85(16) . . ?
O1_6 La2 O14 139.4(2) . . ?
O1_6 La2 O15 89.2(2) . . ?
O1_6 La2 O16 74.2(2) . . ?
O1_6 La2 O19 138.4(3) . . ?
O1_6 La2 O20 88.4(3) . . ?
O1_6 La2 O1_5 72.8(3) . . ?
O1_6 La2 O2_5 137.4(3) . . ?
O1_6 La2 O2_6 69.9(3) . . ?
O2_6 La2 La1 154.6(2) . . ?
O2_6 La2 Co1 144.8(2) . . ?
O2_6 La2 O15 146.7(2) . . ?
O2_6 La2 O16 130.5(2) . . ?
O2_6 La2 O19 69.5(3) . . ?
O2_6 La2 O20 74.8(3) . . ?
O2_6 La2 O1_5 74.6(3) . . ?
O2_6 La2 O2_5 111.4(3) . . ?
Co1 La3 La1 57.83(2) . . ?
O13 La3 La1 40.04(13) . . ?
O13 La3 Co1 31.87(13) . . ?
O13 La3 O14 71.9(2) . . ?
O13 La3 O16 63.09(18) . . ?
O13 La3 O17 68.5(2) . . ?
O13 La3 O2_3 66.0(2) . . ?
O13 La3 O2_7 137.1(2) . . ?
O14 La3 La1 38.44(14) . . ?
O14 La3 Co1 71.28(14) . . ?
O14 La3 O16 64.83(19) . . ?
O14 La3 O17 132.9(2) . . ?
O14 La3 O2_3 66.0(2) . . ?
O14 La3 O2_7 72.4(3) . . ?
O16 La3 La1 74.07(13) . . ?
O16 La3 Co1 32.54(12) . . ?
O16 La3 O17 115.2(2) . . ?
O16 La3 O2_3 116.94(19) . . ?
O17 La3 La1 94.64(19) . . ?
O17 La3 Co1 87.23(18) . . ?
O1_2 La3 La1 133.71(18) . . ?
O1_2 La3 Co1 104.00(17) . . ?
O1_2 La3 O13 135.8(2) . . ?
O1_2 La3 O14 97.2(2) . . ?
O1_2 La3 O16 73.5(2) . . ?
O1_2 La3 O17 129.0(3) . . ?
O1_2 La3 O2_3 149.1(2) . . ?
O1_2 La3 O2_7 71.8(3) . . ?
O2_2 La3 La1 130.99(16) . . ?
O2_2 La3 Co1 75.38(16) . . ?
O2_2 La3 O13 92.0(2) . . ?
O2_2 La3 O14 138.6(2) . . ?
O2_2 La3 O16 73.8(2) . . ?
O2_2 La3 O17 67.6(3) . . ?
O2_2 La3 O1_2 67.7(2) . . ?
O2_2 La3 O2_3 141.9(2) . . ?
O2_2 La3 O2_7 130.7(3) . . ?
O2_3 La3 La1 42.92(15) . . ?
O2_3 La3 Co1 95.13(15) . . ?
O2_3 La3 O17 75.3(3) . . ?
O1_7 La3 La1 140.7(2) . . ?
O1_7 La3 Co1 148.8(2) . . ?
O1_7 La3 O13 137.1(3) . . ?
O1_7 La3 O14 139.8(3) . . ?
O1_7 La3 O16 145.1(3) . . ?
O1_7 La3 O17 69.0(3) . . ?
O1_7 La3 O1_2 78.1(3) . . ?
O1_7 La3 O2_2 77.0(3) . . ?
O1_7 La3 O2_3 97.8(3) . . ?
O1_7 La3 O2_7 68.2(3) . . ?
O2_7 La3 La1 97.32(19) . . ?
O2_7 La3 Co1 142.5(2) . . ?
O2_7 La3 O16 119.6(3) . . ?
O2_7 La3 O17 125.2(3) . . ?
O2_7 La3 O2_3 78.2(3) . . ?
La2 Co1 La2 180.0 3_757 . ?
La3 Co1 La2 73.74(3) 3_757 3_757 ?
La3 Co1 La2 106.26(3) . 3_757 ?
La3 Co1 La2 73.74(3) . . ?
La3 Co1 La2 106.26(3) 3_757 . ?
La3 Co1 La3 180.0 . 3_757 ?
O13 Co1 La2 85.11(17) . 3_757 ?
O13 Co1 La2 94.88(17) . . ?
O13 Co1 La2 94.89(17) 3_757 3_757 ?
O13 Co1 La2 85.12(17) 3_757 . ?
O13 Co1 La3 43.66(17) . . ?
O13 Co1 La3 136.34(17) 3_757 . ?
O13 Co1 La3 43.67(17) 3_757 3_757 ?
O13 Co1 La3 136.33(17) . 3_757 ?
O13 Co1 O13 180.00(12) . 3_757 ?
O13 Co1 O16 92.2(2) . 3_757 ?
O13 Co1 O16 87.8(2) 3_757 3_757 ?
O13 Co1 O16 87.8(2) . . ?
O13 Co1 O16 92.2(2) 3_757 . ?
O15 Co1 La2 137.00(16) 3_757 . ?
O15 Co1 La2 137.00(16) . 3_757 ?
O15 Co1 La2 43.00(16) 3_757 3_757 ?
O15 Co1 La2 43.00(16) . . ?
O15 Co1 La3 95.64(16) . . ?
O15 Co1 La3 84.36(16) 3_757 . ?
O15 Co1 La3 84.36(16) . 3_757 ?
O15 Co1 La3 95.64(16) 3_757 3_757 ?
O15 Co1 O13 86.1(2) . . ?
O15 Co1 O13 93.9(2) 3_757 . ?
O15 Co1 O13 86.1(2) 3_757 3_757 ?
O15 Co1 O13 93.9(2) . 3_757 ?
O15 Co1 O15 180.0 3_757 . ?
O15 Co1 O16 93.5(2) 3_757 . ?
O15 Co1 O16 86.5(2) 3_757 3_757 ?
O15 Co1 O16 86.5(2) . . ?
O15 Co1 O16 93.5(2) . 3_757 ?
O16 Co1 La2 45.04(17) 3_757 3_757 ?
O16 Co1 La2 134.97(17) 3_757 . ?
O16 Co1 La2 45.03(17) . . ?
O16 Co1 La2 134.97(17) . 3_757 ?
O16 Co1 La3 133.81(18) 3_757 . ?
O16 Co1 La3 46.19(18) 3_757 3_757 ?
O16 Co1 La3 46.19(18) . . ?
O16 Co1 La3 133.81(18) . 3_757 ?
O16 Co1 O16 180.0 . 3_757 ?
La3 O13 La1 101.1(2) . . ?
Co1 O13 La1 106.3(2) . . ?
Co1 O13 La3 104.5(2) . . ?
La1 O14 La3 103.0(2) . . ?
La2 O14 La1 102.7(2) . . ?
La2 O14 La3 116.1(2) . . ?
La2 O15 La1 99.75(18) . . ?
Co1 O15 La1 106.4(2) . . ?
Co1 O15 La2 105.9(2) . . ?
La2 O16 La3 110.3(2) . . ?
Co1 O16 La2 103.0(2) . . ?
Co1 O16 La3 101.3(2) . . ?
La3 O17 H17 117.4(19) . . ?
C31 O17 La3 131.9(10) . . ?
C31 O17 H17 105(2) . . ?
C32 O18 La1 123.1(12) . . ?
C33 O19 La2 134.9(10) . . ?
La2 O20 H20 117.9(18) . . ?
C34 O20 La2 131.4(9) . . ?
C34 O20 H20 110(2) . . ?
O17 C31 H31A 109.5 . . ?
O17 C31 H31B 109.5 . . ?
O17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O18 C32 H32A 107.8 . . ?
O18 C32 H32B 110.4 . . ?
O18 C32 H32C 110.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.3 . . ?
H32B C32 H32C 109.5 . . ?
O19 C33 H33A 109.5 . . ?
O19 C33 H33B 109.5 . . ?
O19 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O20 C34 H34A 109.5 . . ?
O20 C34 H34B 109.5 . . ?
O20 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2_2 O1_2 La3 131.4(8) . . ?
C4_2 O2_2 La3 132.9(7) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
O1_2 C2_2 C1_2 116.7(12) . . ?
O1_2 C2_2 C3_2 124.9(11) . . ?
C3_2 C2_2 C1_2 118.4(12) . . ?
C2_2 C3_2 H3_2 117.3 . . ?
C2_2 C3_2 C4_2 125.4(10) . . ?
C4_2 C3_2 H3_2 117.3 . . ?
O2_2 C4_2 C3_2 124.3(10) . . ?
O2_2 C4_2 C5_2 115.3(11) . . ?
C3_2 C4_2 C5_2 120.4(11) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_3 O1_3 La1 139.9(7) . . ?
La3 O2_3 La1 94.6(2) . . ?
C4_3 O2_3 La1 129.7(6) . . ?
C4_3 O2_3 La3 135.2(7) . . ?
H1C_3 C1_3 H1A_3 109.5 . . ?
H1C_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
O1_3 C2_3 C1_3 117.0(11) . . ?
O1_3 C2_3 C3_3 123.1(10) . . ?
C3_3 C2_3 C1_3 119.9(11) . . ?
C2_3 C3_3 H3_3 116.1 . . ?
C2_3 C3_3 C4_3 127.8(10) . . ?
C4_3 C3_3 H3_3 116.1 . . ?
O2_3 C4_3 C3_3 123.6(10) . . ?
O2_3 C4_3 C5_3 117.1(10) . . ?
C3_3 C4_3 C5_3 119.2(10) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_4 O1_4 La1 132.7(9) . . ?
C4_4 O2_4 La1 130.8(7) . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1A_4 109.5 . . ?
H1C_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
O1_4 C2_4 C1_4 116.4(14) . . ?
O1_4 C2_4 C3_4 125.2(12) . . ?
C3_4 C2_4 C1_4 118.2(13) . . ?
C2_4 C3_4 H3_4 116.1 . . ?
C2_4 C3_4 C4_4 127.7(12) . . ?
C4_4 C3_4 H3_4 116.1 . . ?
O2_4 C4_4 C3_4 121.7(12) . . ?
O2_4 C4_4 C5_4 116.7(11) . . ?
C3_4 C4_4 C5_4 121.5(11) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_5 O1_5 La2 124.9(9) . . ?
La2 O2_5 La1 94.5(2) . . ?
C4_5 O2_5 La1 141.1(8) . . ?
C4_5 O2_5 La2 123.2(8) . . ?
H1C_5 C1_5 H1A_5 109.5 . . ?
H1C_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
O1_5 C2_5 C1_5 116.0(14) . . ?
O1_5 C2_5 C3_5 125.0(12) . . ?
C3_5 C2_5 C1_5 118.3(14) . . ?
C2_5 C3_5 H3_5 117.3 . . ?
C2_5 C3_5 C4_5 125.3(11) . . ?
C4_5 C3_5 H3_5 117.3 . . ?
O2_5 C4_5 C3_5 125.5(12) . . ?
O2_5 C4_5 C5_5 115.6(13) . . ?
C3_5 C4_5 C5_5 118.8(12) . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5A_5 109.5 . . ?
H5C_5 C5_5 H5A_5 109.5 . . ?
C2_6 O1_6 La2 136.0(7) . . ?
C4_6 O2_6 La2 137.1(8) . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1A_6 109.5 . . ?
H1C_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
O1_6 C2_6 C1_6 115.9(10) . . ?
O1_6 C2_6 C3_6 123.4(10) . . ?
C3_6 C2_6 C1_6 120.7(10) . . ?
C2_6 C3_6 H3_6 116.0 . . ?
C4_6 C3_6 C2_6 128.1(11) . . ?
C4_6 C3_6 H3_6 116.0 . . ?
O2_6 C4_6 C3_6 125.2(10) . . ?
O2_6 C4_6 C5_6 116.1(13) . . ?
C3_6 C4_6 C5_6 118.7(13) . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5A_6 109.5 . . ?
H5C_6 C5_6 H5A_6 109.5 . . ?
C2_7 O1_7 La3 137.8(11) . . ?
C4_7 O2_7 La3 135.2(9) . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1A_7 109.5 . . ?
H1C_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
O1_7 C2_7 C1_7 115.6(18) . . ?
O1_7 C2_7 C3_7 121.0(14) . . ?
C3_7 C2_7 C1_7 123.4(15) . . ?
C2_7 C3_7 H3_7 116.4 . . ?
C4_7 C3_7 C2_7 127.2(12) . . ?
C4_7 C3_7 H3_7 116.4 . . ?
O2_7 C4_7 C3_7 123.8(14) . . ?
O2_7 C4_7 C5_7 118.3(16) . . ?
C3_7 C4_7 C5_7 117.9(15) . . ?
C4_7 C5_7 H5C_7 109.5 . . ?
C4_7 C5_7 H5A_7 109.5 . . ?
C4_7 C5_7 H5B_7 109.5 . . ?
H5C_7 C5_7 H5A_7 109.5 . . ?
H5C_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1_3 C2_3 C1_3 159.7(10) . . . . ?
La1 O1_3 C2_3 C3_3 -18(2) . . . . ?
La1 O2_3 C4_3 C3_3 25.2(16) . . . . ?
La1 O2_3 C4_3 C5_3 -157.2(9) . . . . ?
La1 O1_4 C2_4 C1_4 161.8(12) . . . . ?
La1 O1_4 C2_4 C3_4 -23(2) . . . . ?
La1 O2_4 C4_4 C3_4 33.0(16) . . . . ?
La1 O2_4 C4_4 C5_4 -149.8(10) . . . . ?
La1 O2_5 C4_5 C3_5 -131.9(13) . . . . ?
La1 O2_5 C4_5 C5_5 48(2) . . . . ?
La2 O1_5 C2_5 C1_5 146.4(13) . . . . ?
La2 O1_5 C2_5 C3_5 -43(2) . . . . ?
La2 O2_5 C4_5 C3_5 32.5(19) . . . . ?
La2 O2_5 C4_5 C5_5 -147.4(11) . . . . ?
La2 O1_6 C2_6 C1_6 -177.5(9) . . . . ?
La2 O1_6 C2_6 C3_6 2.7(18) . . . . ?
La2 O2_6 C4_6 C3_6 -5(2) . . . . ?
La2 O2_6 C4_6 C5_6 172.7(10) . . . . ?
La3 O1_2 C2_2 C1_2 -152.4(10) . . . . ?
La3 O1_2 C2_2 C3_2 27.4(18) . . . . ?
La3 O2_2 C4_2 C3_2 -24.2(17) . . . . ?
La3 O2_2 C4_2 C5_2 152.8(10) . . . . ?
La3 O2_3 C4_3 C3_3 -164.0(9) . . . . ?
La3 O2_3 C4_3 C5_3 13.6(17) . . . . ?
La3 O1_7 C2_7 C1_7 -155.6(13) . . . . ?
La3 O1_7 C2_7 C3_7 25(2) . . . . ?
La3 O2_7 C4_7 C3_7 -17(2) . . . . ?
La3 O2_7 C4_7 C5_7 164.1(12) . . . . ?
O1_2 C2_2 C3_2 C4_2 6(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -174.7(14) . . . . ?
C2_2 C3_2 C4_2 O2_2 -7(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 175.7(15) . . . . ?
O1_3 C2_3 C3_3 C4_3 -8(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 173.5(13) . . . . ?
C2_3 C3_3 C4_3 O2_3 2(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -175.7(14) . . . . ?
O1_4 C2_4 C3_4 C4_4 -3(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 172.4(16) . . . . ?
C2_4 C3_4 C4_4 O2_4 -3(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -179.6(15) . . . . ?
O1_5 C2_5 C3_5 C4_5 -2(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 168.5(17) . . . . ?
C2_5 C3_5 C4_5 O2_5 6(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -174.1(17) . . . . ?
O1_6 C2_6 C3_6 C4_6 1(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -178.6(13) . . . . ?
C2_6 C3_6 C4_6 O2_6 0(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 -177.9(13) . . . . ?
O1_7 C2_7 C3_7 C4_7 -1(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 179.8(17) . . . . ?
C2_7 C3_7 C4_7 O2_7 -2(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 176.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2227_a
_database_code_depnum_ccdc_archive 'CCDC 2277122'
loop_
_audit_author_name
_audit_author_address
JIANG
;Zhejiang Normal Univesity
China
;
_audit_update_record             
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H116 La6 Mn O40'
_chemical_formula_sum            'C68 H116 La6 Mn O40'
_chemical_formula_weight         2462.00
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8299(12)
_cell_length_b                   16.9780(13)
_cell_length_c                   20.0319(16)
_cell_angle_alpha                83.811(3)
_cell_angle_beta                 85.464(3)
_cell_angle_gamma                88.201(3)
_cell_volume                     4997.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2422
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20763
_reflns_number_total             22964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         22964
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+9.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O29-H29
 0.87 with sigma of 0.01
 O31-H31
 0.87 with sigma of 0.01
 O35-H35
 0.87 with sigma of 0.01
 O19-H19
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 O39-H39
 0.87 with sigma of 0.01
 C67-H29
 1.891381 with sigma of 0.02
 La6-H29
 3.174719 with sigma of 0.02
 C37-H35
 1.898339 with sigma of 0.02
 C45-H31
 1.911244 with sigma of 0.02
 La3-H31
 3.187602 with sigma of 0.02
 La1-H35
 3.110549 with sigma of 0.02
 C7-H19
 1.894369 with sigma of 0.02
 La5-H19
 3.084172 with sigma of 0.02
 C17-H5
 1.898515 with sigma of 0.02
 La2-H5
 3.275468 with sigma of 0.02
 C47-H23
 1.907286 with sigma of 0.02
 La2-H23
 3.181865 with sigma of 0.02
 C31-H15
 1.915112 with sigma of 0.02
 La3-H15
 3.128414 with sigma of 0.02
 C15-H39
 1.91099 with sigma of 0.02
 La5-H39
 3.107461 with sigma of 0.02
3.a Riding coordinates:
 O19(H19), O29(H29), O31(H31), O35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3),
 C3(H3), C3(H3), C3(H3)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C31(H31A,H31B,
 H31C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C67(H67A,
 H67B,H67C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
  C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66926(2) 0.96381(2) 0.24307(2) 0.02083(4) Uani 1 1 d D . . . .
La2 La 0.56674(2) 0.61237(2) 0.26403(2) 0.02406(4) Uani 1 1 d D . . . .
La3 La 0.71415(2) 0.83562(2) 0.41415(2) 0.02211(4) Uani 1 1 d D . . . .
La4 La 0.83329(2) 0.54571(2) 0.26355(2) 0.02379(4) Uani 1 1 d . . . . .
La5 La 0.77149(2) 0.66405(2) 0.09746(2) 0.02475(4) Uani 1 1 d D . . . .
La6 La 0.92140(2) 0.89762(2) 0.25481(2) 0.02275(4) Uani 1 1 d D . . . .
Mn07 Mn 0.74623(2) 0.75158(2) 0.25553(2) 0.01891(8) Uani 1 1 d . . . . .
O4 O 0.78240(12) 0.86429(11) 0.20285(9) 0.0215(4) Uani 1 1 d . . . . .
O5 O 0.53837(15) 0.63869(13) 0.39420(11) 0.0338(5) Uani 1 1 d D . . . .
H5 H 0.542(2) 0.6859(9) 0.4076(10) 0.051 Uiso 1 1 d D U . . .
O6 O 0.65586(12) 0.81338(11) 0.30285(9) 0.0223(4) Uani 1 1 d . . . . .
O8 O 0.82526(12) 0.77680(11) 0.32246(9) 0.0223(4) Uani 1 1 d . . . . .
O10 O 0.83722(13) 0.68963(11) 0.20656(9) 0.0226(4) Uani 1 1 d . . . . .
O12 O 0.71276(13) 0.63278(12) 0.31195(9) 0.0239(4) Uani 1 1 d . . . . .
O14 O 0.78500(13) 0.93724(11) 0.32948(10) 0.0239(4) Uani 1 1 d . . . . .
O15 O 0.87892(15) 0.83363(16) 0.45310(11) 0.0366(5) Uani 1 1 d D . . . .
H15 H 0.9234(10) 0.841(3) 0.4221(7) 0.055 Uiso 1 1 d D U . . .
O18 O 0.70145(14) 0.56314(12) 0.19083(10) 0.0271(4) Uani 1 1 d . . . . .
O19 O 0.7657(2) 0.53501(15) 0.03861(13) 0.0475(6) Uani 1 1 d D . . . .
H19 H 0.788350 0.495248 0.062415 0.071 Uiso 1 1 d DR U . . .
O23 O 0.60408(16) 0.48196(13) 0.34243(12) 0.0373(5) Uani 1 1 d D . . . .
H23 H 0.6592(12) 0.4762(12) 0.3559(18) 0.056 Uiso 1 1 d D U . . .
O29 O 0.96643(17) 1.01297(16) 0.32367(14) 0.0454(6) Uani 1 1 d D . . . .
H29 H 0.984515 1.022840 0.283809 0.068 Uiso 1 1 d DR U . . .
O31 O 0.71909(17) 0.96629(14) 0.47675(11) 0.0371(5) Uani 1 1 d D . . . .
H31 H 0.676551 0.983262 0.457090 0.056 Uiso 1 1 d DR U . . .
O34 O 0.66394(13) 0.72462(11) 0.19162(9) 0.0232(4) Uani 1 1 d . . . . .
O35 O 0.67542(16) 1.10315(13) 0.28663(12) 0.0374(5) Uani 1 1 d D . . . .
H35 H 0.655850 1.079602 0.327070 0.056 Uiso 1 1 d DR U . . .
O39 O 0.60499(17) 0.66338(18) 0.06468(12) 0.0438(6) Uani 1 1 d D . . . .
H39 H 0.5626(10) 0.663(3) 0.0972(7) 0.066 Uiso 1 1 d D U . . .
C7 C 0.7351(3) 0.5155(3) -0.0225(2) 0.0551(10) Uani 1 1 d D . . . .
H7A H 0.745751 0.559842 -0.057548 0.083 Uiso 1 1 calc R U . . .
H7B H 0.670289 0.504869 -0.016230 0.083 Uiso 1 1 calc R U . . .
H7C H 0.768238 0.468224 -0.036126 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5655(3) 0.6682(3) 0.0023(2) 0.0626(13) Uani 1 1 d D . . . .
H15A H 0.613166 0.673848 -0.034563 0.094 Uiso 1 1 calc R U . . .
H15B H 0.523923 0.714151 -0.001483 0.094 Uiso 1 1 calc R U . . .
H15C H 0.532143 0.619801 -0.000238 0.094 Uiso 1 1 calc R U . . .
C17 C 0.4810(3) 0.5952(2) 0.44419(19) 0.0504(10) Uani 1 1 d D . . . .
H17A H 0.486096 0.538714 0.437954 0.076 Uiso 1 1 calc R U . . .
H17B H 0.418257 0.613732 0.440190 0.076 Uiso 1 1 calc R U . . .
H17C H 0.499203 0.603092 0.488940 0.076 Uiso 1 1 calc R U . . .
C31 C 0.9159(3) 0.8220(3) 0.5172(2) 0.0611(12) Uani 1 1 d D . . . .
H31A H 0.954301 0.773892 0.519765 0.092 Uiso 1 1 calc R U . . .
H31B H 0.866667 0.816509 0.552897 0.092 Uiso 1 1 calc R U . . .
H31C H 0.952244 0.867703 0.523030 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6318(3) 1.1765(2) 0.2678(2) 0.0464(9) Uani 1 1 d D . . . .
H37A H 0.668440 1.205968 0.231112 0.070 Uiso 1 1 calc R U . . .
H37B H 0.624621 1.207426 0.306598 0.070 Uiso 1 1 calc R U . . .
H37C H 0.572187 1.167087 0.252782 0.070 Uiso 1 1 calc R U . . .
C45 C 0.7584(3) 0.9792(3) 0.5370(2) 0.0539(10) Uani 1 1 d D . . . .
H45A H 0.823061 0.989065 0.527059 0.081 Uiso 1 1 calc R U . . .
H45B H 0.750461 0.932319 0.569769 0.081 Uiso 1 1 calc R U . . .
H45C H 0.728679 1.025275 0.555692 0.081 Uiso 1 1 calc R U . . .
C47 C 0.5711(3) 0.4036(2) 0.3442(2) 0.0535(10) Uani 1 1 d D . . . .
H47A H 0.602460 0.376998 0.307672 0.080 Uiso 1 1 calc R U . . .
H47B H 0.505945 0.406200 0.338660 0.080 Uiso 1 1 calc R U . . .
H47C H 0.582155 0.373712 0.387571 0.080 Uiso 1 1 calc R U . . .
C67 C 1.0529(5) 1.0252(4) 0.3486(4) 0.114(3) Uani 1 1 d D . . . .
H67A H 1.101080 1.002267 0.319799 0.171 Uiso 1 1 calc R U . . .
H67B H 1.054282 0.999614 0.394760 0.171 Uiso 1 1 calc R U . . .
H67C H 1.062276 1.082188 0.348179 0.171 Uiso 1 1 calc R U . . .
O1_17 O 0.77764(18) 0.69502(15) -0.02638(11) 0.0419(6) Uani 1 1 d . . . . .
O2_17 O 0.76084(16) 0.80758(13) 0.06861(11) 0.0348(5) Uani 1 1 d . . . . .
C1_17 C 0.8110(4) 0.7440(3) -0.14085(18) 0.0600(12) Uani 1 1 d . . . . .
H1A_17 H 0.865720 0.710534 -0.145639 0.090 Uiso 1 1 calc R U . . .
H1B_17 H 0.820653 0.795355 -0.167417 0.090 Uiso 1 1 calc R U . . .
H1C_17 H 0.760057 0.718004 -0.157007 0.090 Uiso 1 1 calc R U . . .
C2_17 C 0.7902(3) 0.7565(2) -0.06698(17) 0.0416(8) Uani 1 1 d . . . . .
C3_17 C 0.7851(3) 0.8336(2) -0.04954(17) 0.0409(8) Uani 1 1 d . . . . .
H3_17 H 0.793722 0.874909 -0.085201 0.049 Uiso 1 1 calc R U . . .
C4_17 C 0.7686(2) 0.8561(2) 0.01548(17) 0.0345(7) Uani 1 1 d . . . . .
C5_17 C 0.7581(3) 0.9421(2) 0.02606(19) 0.0467(9) Uani 1 1 d . . . . .
H5A_17 H 0.695614 0.953428 0.042603 0.070 Uiso 1 1 calc R U . . .
H5B_17 H 0.772548 0.974550 -0.016701 0.070 Uiso 1 1 calc R U . . .
H5C_17 H 0.799354 0.954385 0.059187 0.070 Uiso 1 1 calc R U . . .
O1_18 O 0.58310(14) 0.88763(13) 0.16969(11) 0.0298(4) Uani 1 1 d . . . . .
O2_18 O 0.51499(14) 1.02124(14) 0.23179(11) 0.0346(5) Uani 1 1 d . . . . .
C1_18 C 0.5178(2) 0.8623(2) 0.07018(18) 0.0416(8) Uani 1 1 d . . . . .
H1A_18 H 0.576129 0.836196 0.059224 0.062 Uiso 1 1 calc R U . . .
H1B_18 H 0.499477 0.896052 0.030490 0.062 Uiso 1 1 calc R U . . .
H1C_18 H 0.472051 0.822072 0.083896 0.062 Uiso 1 1 calc R U . . .
C2_18 C 0.5265(2) 0.9125(2) 0.12718(16) 0.0319(7) Uani 1 1 d . . . . .
C3_18 C 0.4732(2) 0.9816(2) 0.12927(18) 0.0367(7) Uani 1 1 d . . . . .
H3_18 H 0.435984 0.995456 0.093146 0.044 Uiso 1 1 calc R U . . .
C4_18 C 0.4702(2) 1.0319(2) 0.17998(18) 0.0360(7) Uani 1 1 d . . . . .
C5_18 C 0.4098(3) 1.1050(3) 0.1746(3) 0.0612(12) Uani 1 1 d . . . . .
H5A_18 H 0.368193 1.104714 0.215147 0.092 Uiso 1 1 calc R U . . .
H5B_18 H 0.375024 1.105488 0.134950 0.092 Uiso 1 1 calc R U . . .
H5C_18 H 0.446909 1.152295 0.170235 0.092 Uiso 1 1 calc R U . . .
O1_23 O 0.51879(16) 0.49505(15) 0.21035(12) 0.0400(5) Uani 1 1 d . . . . .
O2_23 O 0.41323(15) 0.57280(15) 0.30870(12) 0.0386(5) Uani 1 1 d . . . . .
C1_23 C 0.4437(4) 0.4039(4) 0.1555(3) 0.095(2) Uani 1 1 d . . . . .
H1A_23 H 0.471636 0.425601 0.111607 0.142 Uiso 1 1 calc R U . . .
H1B_23 H 0.381486 0.389091 0.150472 0.142 Uiso 1 1 calc R U . . .
H1C_23 H 0.478502 0.357021 0.172525 0.142 Uiso 1 1 calc R U . . .
C2_23 C 0.4431(3) 0.4656(3) 0.2043(2) 0.0509(9) Uani 1 1 d . . . . .
C3_23 C 0.3614(3) 0.4841(3) 0.2392(2) 0.0540(10) Uani 1 1 d . . . . .
H3_23 H 0.308738 0.459603 0.228003 0.065 Uiso 1 1 calc R U . . .
C4_23 C 0.3505(2) 0.5356(2) 0.28937(19) 0.0417(8) Uani 1 1 d . . . . .
C5_23 C 0.2578(2) 0.5473(3) 0.3241(2) 0.0547(11) Uani 1 1 d . . . . .
H5A_23 H 0.247535 0.505550 0.361523 0.082 Uiso 1 1 calc R U . . .
H5B_23 H 0.211821 0.544775 0.291946 0.082 Uiso 1 1 calc R U . . .
H5C_23 H 0.253851 0.599162 0.341564 0.082 Uiso 1 1 calc R U . . .
O1_24 O 1.07910(15) 0.93614(15) 0.21826(12) 0.0385(5) Uani 1 1 d . . . . .
O2_24 O 0.94745(14) 0.91037(14) 0.13085(11) 0.0324(5) Uani 1 1 d . . . . .
C1_24 C 1.2304(2) 0.9475(3) 0.1706(2) 0.0606(12) Uani 1 1 d . . . . .
H1A_24 H 1.238696 1.004858 0.162839 0.091 Uiso 1 1 calc R U . . .
H1B_24 H 1.268012 0.921347 0.136614 0.091 Uiso 1 1 calc R U . . .
H1C_24 H 1.248187 0.927793 0.215560 0.091 Uiso 1 1 calc R U . . .
C2_24 C 1.1315(2) 0.9295(2) 0.1655(2) 0.0409(8) Uani 1 1 d . . . . .
C3_24 C 1.1051(2) 0.9112(2) 0.10416(19) 0.0414(8) Uani 1 1 d . . . . .
H3_24 H 1.151310 0.902125 0.070040 0.050 Uiso 1 1 calc R U . . .
C4_24 C 1.0151(2) 0.90512(19) 0.08901(17) 0.0336(7) Uani 1 1 d . . . . .
C5_24 C 0.9958(3) 0.8945(2) 0.01802(18) 0.0435(8) Uani 1 1 d . . . . .
H5A_24 H 0.966212 0.843848 0.017377 0.065 Uiso 1 1 calc R U . . .
H5B_24 H 1.052706 0.894946 -0.010445 0.065 Uiso 1 1 calc R U . . .
H5C_24 H 0.955934 0.937896 0.000857 0.065 Uiso 1 1 calc R U . . .
O1_25 O 0.93036(16) 0.69553(14) 0.05882(12) 0.0365(5) Uani 1 1 d . . . . .
O2_25 O 0.89186(15) 0.55244(12) 0.14041(10) 0.0298(4) Uani 1 1 d . . . . .
C1_25 C 1.0704(3) 0.7004(2) -0.0070(2) 0.0528(10) Uani 1 1 d . . . . .
H1A_25 H 1.043243 0.726790 -0.046751 0.079 Uiso 1 1 calc R U . . .
H1B_25 H 1.118013 0.662992 -0.021121 0.079 Uiso 1 1 calc R U . . .
H1C_25 H 1.096570 0.740066 0.017382 0.079 Uiso 1 1 calc R U . . .
C2_25 C 0.9984(2) 0.6560(2) 0.03866(16) 0.0361(7) Uani 1 1 d . . . . .
C3_25 C 1.0136(2) 0.5743(2) 0.05697(17) 0.0382(7) Uani 1 1 d . . . . .
H3_25 H 1.062021 0.548980 0.032993 0.046 Uiso 1 1 calc R U . . .
C4_25 C 0.9637(2) 0.52800(19) 0.10696(16) 0.0332(7) Uani 1 1 d . . . . .
C5_25 C 0.9963(3) 0.4445(2) 0.12508(19) 0.0446(9) Uani 1 1 d . . . . .
H5A_25 H 1.013352 0.438467 0.171654 0.067 Uiso 1 1 calc R U . . .
H5B_25 H 1.048883 0.432573 0.094773 0.067 Uiso 1 1 calc R U . . .
H5C_25 H 0.947798 0.407908 0.120653 0.067 Uiso 1 1 calc R U . . .
O1_26 O 0.97856(15) 0.47883(14) 0.28533(12) 0.0371(5) Uani 1 1 d . . . . .
O2_26 O 0.91360(14) 0.61517(13) 0.34284(11) 0.0309(4) Uani 1 1 d . . . . .
C1_26 C 1.0810(3) 0.3937(2) 0.3448(2) 0.0530(10) Uani 1 1 d . . . . .
H1A_26 H 1.043276 0.346727 0.352569 0.079 Uiso 1 1 calc R U . . .
H1B_26 H 1.118445 0.395241 0.382839 0.079 Uiso 1 1 calc R U . . .
H1C_26 H 1.120106 0.391320 0.303288 0.079 Uiso 1 1 calc R U . . .
C2_26 C 1.0212(2) 0.4673(2) 0.33844(19) 0.0375(7) Uani 1 1 d . . . . .
C3_26 C 1.0153(2) 0.5175(2) 0.38916(18) 0.0377(7) Uani 1 1 d . . . . .
H3_26 H 1.048276 0.502163 0.427431 0.045 Uiso 1 1 calc R U . . .
C4_26 C 0.9647(2) 0.58891(19) 0.38855(16) 0.0307(6) Uani 1 1 d . . . . .
C5_26 C 0.9701(2) 0.6391(2) 0.44529(17) 0.0399(8) Uani 1 1 d . . . . .
H5A_26 H 1.002899 0.687409 0.428837 0.060 Uiso 1 1 calc R U . . .
H5B_26 H 1.002061 0.609304 0.481287 0.060 Uiso 1 1 calc R U . . .
H5C_26 H 0.908842 0.653244 0.462825 0.060 Uiso 1 1 calc R U . . .
O1_27 O 0.83161(13) 1.02540(12) 0.20615(10) 0.0261(4) Uani 1 1 d . . . . .
O2_27 O 0.67159(14) 1.05504(13) 0.14011(11) 0.0321(5) Uani 1 1 d . . . . .
C1_27 C 0.9579(2) 1.10366(18) 0.16399(16) 0.0316(6) Uani 1 1 d . . . . .
H1A_27 H 0.973102 1.108220 0.210123 0.047 Uiso 1 1 calc R U . . .
H1B_27 H 0.968771 1.154164 0.136328 0.047 Uiso 1 1 calc R U . . .
H1C_27 H 0.995657 1.061808 0.145177 0.047 Uiso 1 1 calc R U . . .
C2_27 C 0.85940(19) 1.08333(17) 0.16453(14) 0.0253(6) Uani 1 1 d . . . . .
C3_27 C 0.8060(2) 1.12706(18) 0.11878(15) 0.0292(6) Uani 1 1 d . . . . .
H3_27 H 0.831740 1.172729 0.093770 0.035 Uiso 1 1 calc R U . . .
C4_27 C 0.7175(2) 1.10906(18) 0.10675(15) 0.0287(6) Uani 1 1 d . . . . .
C5_27 C 0.6743(3) 1.1544(2) 0.04858(18) 0.0434(8) Uani 1 1 d . . . . .
H5A_27 H 0.661429 1.117932 0.015937 0.065 Uiso 1 1 calc R U . . .
H5B_27 H 0.715481 1.195069 0.026867 0.065 Uiso 1 1 calc R U . . .
H5C_27 H 0.617664 1.179623 0.064964 0.065 Uiso 1 1 calc R U . . .
O1_28 O 0.99162(13) 0.76694(13) 0.22921(11) 0.0292(4) Uani 1 1 d . . . . .
O2_28 O 1.01142(14) 0.83759(13) 0.34917(11) 0.0309(5) Uani 1 1 d . . . . .
C1_28 C 1.0980(3) 0.6662(2) 0.2036(2) 0.0490(9) Uani 1 1 d . . . . .
H1A_28 H 1.070547 0.616626 0.223908 0.073 Uiso 1 1 calc R U . . .
H1B_28 H 1.164037 0.660755 0.203404 0.073 Uiso 1 1 calc R U . . .
H1C_28 H 1.080771 0.677838 0.157324 0.073 Uiso 1 1 calc R U . . .
C2_28 C 1.0654(2) 0.73274(19) 0.24405(16) 0.0315(6) Uani 1 1 d . . . . .
C3_28 C 1.1166(2) 0.7517(2) 0.29638(18) 0.0360(7) Uani 1 1 d . . . . .
H3_28 H 1.176099 0.729399 0.297833 0.043 Uiso 1 1 calc R U . . .
C4_28 C 1.0878(2) 0.8001(2) 0.34593(16) 0.0328(7) Uani 1 1 d . . . . .
C5_28 C 1.1484(2) 0.8094(3) 0.40154(19) 0.0454(9) Uani 1 1 d . . . . .
H5A_28 H 1.171355 0.863405 0.396343 0.068 Uiso 1 1 calc R U . . .
H5B_28 H 1.199330 0.771370 0.399112 0.068 Uiso 1 1 calc R U . . .
H5C_28 H 1.113871 0.799501 0.445270 0.068 Uiso 1 1 calc R U . . .
O1_29 O 0.47644(15) 0.66255(14) 0.16639(11) 0.0348(5) Uani 1 1 d . . . . .
O2_29 O 0.49396(14) 0.74483(13) 0.27854(11) 0.0300(4) Uani 1 1 d . . . . .
C1_29 C 0.3412(3) 0.6850(3) 0.1104(2) 0.0503(10) Uani 1 1 d . . . . .
H1A_29 H 0.374830 0.698814 0.066825 0.075 Uiso 1 1 calc R U . . .
H1B_29 H 0.285894 0.717981 0.113438 0.075 Uiso 1 1 calc R U . . .
H1C_29 H 0.325274 0.629033 0.114681 0.075 Uiso 1 1 calc R U . . .
C2_29 C 0.3996(2) 0.6994(2) 0.16671(17) 0.0358(7) Uani 1 1 d . . . . .
C3_29 C 0.3679(2) 0.7508(2) 0.21270(18) 0.0388(8) Uani 1 1 d . . . . .
H3_29 H 0.307592 0.770778 0.210338 0.047 Uiso 1 1 calc R U . . .
C4_29 C 0.4190(2) 0.7759(2) 0.26320(16) 0.0325(7) Uani 1 1 d . . . . .
C5_29 C 0.3850(2) 0.8449(2) 0.2996(2) 0.0442(8) Uani 1 1 d . . . . .
H5A_29 H 0.318917 0.849143 0.299501 0.066 Uiso 1 1 calc R U . . .
H5B_29 H 0.411636 0.893716 0.276921 0.066 Uiso 1 1 calc R U . . .
H5C_29 H 0.402069 0.836956 0.346146 0.066 Uiso 1 1 calc R U . . .
O1_30 O 0.59596(14) 0.94267(12) 0.36958(10) 0.0281(4) Uani 1 1 d . . . . .
O2_30 O 0.55410(15) 0.79116(13) 0.43735(11) 0.0324(5) Uani 1 1 d . . . . .
C1_30 C 0.4882(3) 1.0466(2) 0.38767(18) 0.0435(8) Uani 1 1 d . . . . .
H1A_30 H 0.535834 1.083915 0.392346 0.065 Uiso 1 1 calc R U . . .
H1B_30 H 0.436113 1.056202 0.419201 0.065 Uiso 1 1 calc R U . . .
H1C_30 H 0.469646 1.053960 0.341492 0.065 Uiso 1 1 calc R U . . .
C2_30 C 0.5237(2) 0.96319(19) 0.40294(15) 0.0303(6) Uani 1 1 d . . . . .
C3_30 C 0.4754(2) 0.9125(2) 0.45194(17) 0.0367(7) Uani 1 1 d . . . . .
H3_30 H 0.429143 0.935918 0.479380 0.044 Uiso 1 1 calc R U . . .
C4_30 C 0.4891(2) 0.8308(2) 0.46414(16) 0.0358(7) Uani 1 1 d . . . . .
C5_30 C 0.4220(3) 0.7841(3) 0.5119(3) 0.0660(14) Uani 1 1 d . . . . .
H5A_30 H 0.396553 0.742908 0.488776 0.099 Uiso 1 1 calc R U . . .
H5B_30 H 0.373277 0.819660 0.527353 0.099 Uiso 1 1 calc R U . . .
H5C_30 H 0.452561 0.759282 0.550763 0.099 Uiso 1 1 calc R U . . .
O1_31 O 0.69241(17) 0.80693(13) 0.53898(11) 0.0368(5) Uani 1 1 d . . . . .
O2_31 O 0.72511(15) 0.69065(12) 0.44678(10) 0.0293(4) Uani 1 1 d . . . . .
C1_31 C 0.6514(4) 0.7604(3) 0.65240(19) 0.0624(13) Uani 1 1 d . . . . .
H1A_31 H 0.701151 0.786714 0.669797 0.094 Uiso 1 1 calc R U . . .
H1B_31 H 0.640320 0.709515 0.679491 0.094 Uiso 1 1 calc R U . . .
H1C_31 H 0.596615 0.794018 0.654886 0.094 Uiso 1 1 calc R U . . .
C2_31 C 0.6764(2) 0.7462(2) 0.58001(16) 0.0359(7) Uani 1 1 d . . . . .
C3_31 C 0.6815(2) 0.66820(19) 0.56365(16) 0.0359(7) Uani 1 1 d . . . . .
H3_31 H 0.667059 0.627642 0.599039 0.043 Uiso 1 1 calc R U . . .
C4_31 C 0.7058(2) 0.64450(18) 0.50003(15) 0.0298(6) Uani 1 1 d . . . . .
C5_31 C 0.7114(3) 0.5572(2) 0.49224(18) 0.0472(9) Uani 1 1 d . . . . .
H5A_31 H 0.671243 0.545580 0.458136 0.071 Uiso 1 1 calc R U . . .
H5B_31 H 0.692750 0.527053 0.535369 0.071 Uiso 1 1 calc R U . . .
H5C_31 H 0.773757 0.542157 0.478145 0.071 Uiso 1 1 calc R U . . .
O1_32 O 0.81388(16) 0.40379(13) 0.23936(12) 0.0362(5) Uani 1 1 d . . . . .
O2_32 O 0.78287(15) 0.45846(13) 0.36637(11) 0.0332(5) Uani 1 1 d . . . . .
C1_32 C 0.8741(3) 0.2721(2) 0.2374(2) 0.0548(10) Uani 1 1 d . . . . .
H1A_32 H 0.835926 0.266410 0.200516 0.082 Uiso 1 1 calc R U . . .
H1B_32 H 0.872821 0.223283 0.268373 0.082 Uiso 1 1 calc R U . . .
H1C_32 H 0.936350 0.282137 0.219056 0.082 Uiso 1 1 calc R U . . .
C2_32 C 0.8389(2) 0.34022(19) 0.27461(19) 0.0389(7) Uani 1 1 d . . . . .
C3_32 C 0.8349(2) 0.3305(2) 0.34506(19) 0.0410(8) Uani 1 1 d . . . . .
H3_32 H 0.855915 0.281199 0.365984 0.049 Uiso 1 1 calc R U . . .
C4_32 C 0.8028(2) 0.38711(19) 0.38711(17) 0.0343(7) Uani 1 1 d . . . . .
C5_32 C 0.7928(3) 0.3637(2) 0.46138(18) 0.0483(9) Uani 1 1 d . . . . .
H5A_32 H 0.835609 0.393068 0.483540 0.072 Uiso 1 1 calc R U . . .
H5B_32 H 0.805329 0.306719 0.470531 0.072 Uiso 1 1 calc R U . . .
H5C_32 H 0.730917 0.376026 0.478761 0.072 Uiso 1 1 calc R U . . .


_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 La3 3.9479(3) . ?
La1 La6 3.8882(4) . ?
La1 Mn07 3.7338(5) . ?
La1 O4 2.4942(19) . ?
La1 O6 2.7076(19) . ?
La1 O14 2.5295(19) . ?
La1 O35 2.615(2) . ?
La1 O1_18 2.505(2) . ?
La1 O2_18 2.476(2) . ?
La1 O1_27 2.6733(19) . ?
La1 O2_27 2.441(2) . ?
La1 O1_30 2.669(2) . ?
La2 La4 4.0770(4) . ?
La2 Mn07 3.5968(5) . ?
La2 O5 2.691(2) . ?
La2 O12 2.4857(19) . ?
La2 O18 2.557(2) . ?
La2 O23 2.643(2) . ?
La2 O34 2.6571(19) . ?
La2 O1_23 2.510(2) . ?
La2 O2_23 2.465(2) . ?
La2 O1_29 2.516(2) . ?
La2 O2_29 2.499(2) . ?
La3 Mn07 3.6131(5) . ?
La3 O6 2.5235(19) . ?
La3 O8 2.6266(19) . ?
La3 O14 2.4817(19) . ?
La3 O15 2.621(2) . ?
La3 O31 2.669(2) . ?
La3 O1_30 2.621(2) . ?
La3 O2_30 2.506(2) . ?
La3 O1_31 2.493(2) . ?
La3 O2_31 2.481(2) . ?
La4 La5 3.8563(3) . ?
La4 Mn07 3.6796(5) . ?
La4 O10 2.5835(19) . ?
La4 O12 2.488(2) . ?
La4 O18 2.521(2) . ?
La4 O2_25 2.541(2) . ?
La4 O1_26 2.451(2) . ?
La4 O2_26 2.475(2) . ?
La4 O1_32 2.538(2) . ?
La4 O2_32 2.483(2) . ?
La5 Mn07 3.6286(5) . ?
La5 O10 2.5461(19) . ?
La5 O18 2.574(2) . ?
La5 O19 2.604(2) . ?
La5 O34 2.6454(19) . ?
La5 O39 2.605(2) . ?
La5 O1_17 2.475(2) . ?
La5 O2_17 2.446(2) . ?
La5 O1_25 2.477(2) . ?
La5 O2_25 2.683(2) . ?
La6 Mn07 3.6451(4) . ?
La6 O4 2.4885(18) . ?
La6 O8 2.7121(19) . ?
La6 O14 2.537(2) . ?
La6 O29 2.645(2) . ?
La6 H29 2.4921 . ?
La6 O1_24 2.481(2) . ?
La6 O2_24 2.470(2) . ?
La6 O1_27 2.645(2) . ?
La6 O1_28 2.507(2) . ?
La6 O2_28 2.508(2) . ?
Mn07 O4 2.1454(19) . ?
Mn07 O6 1.9289(19) . ?
Mn07 O8 1.9388(19) . ?
Mn07 O10 1.9529(19) . ?
Mn07 O12 2.2527(19) . ?
Mn07 O34 1.9355(19) . ?
O5 H5 0.877(9) . ?
O5 C17 1.420(4) . ?
O15 H15 0.871(9) . ?
O15 C31 1.429(4) . ?
O19 H19 0.8588 . ?
O19 C7 1.414(4) . ?
O23 H23 0.881(9) . ?
O23 C47 1.428(4) . ?
O29 H29 0.8232 . ?
O29 C67 1.442(6) . ?
O31 H31 0.7997 . ?
O31 C45 1.421(4) . ?
O35 H35 0.8948 . ?
O35 C37 1.414(4) . ?
O39 H39 0.869(9) . ?
O39 C15 1.414(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O1_17 C2_17 1.261(4) . ?
O2_17 C4_17 1.273(4) . ?
C1_17 H1A_17 0.9800 . ?
C1_17 H1B_17 0.9800 . ?
C1_17 H1C_17 0.9800 . ?
C1_17 C2_17 1.524(5) . ?
C2_17 C3_17 1.389(5) . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.398(5) . ?
C4_17 C5_17 1.499(5) . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
O1_18 C2_18 1.274(4) . ?
O2_18 C4_18 1.270(4) . ?
C1_18 H1A_18 0.9800 . ?
C1_18 H1B_18 0.9800 . ?
C1_18 H1C_18 0.9800 . ?
C1_18 C2_18 1.512(5) . ?
C2_18 C3_18 1.396(5) . ?
C3_18 H3_18 0.9500 . ?
C3_18 C4_18 1.393(5) . ?
C4_18 C5_18 1.507(5) . ?
C5_18 H5A_18 0.9800 . ?
C5_18 H5B_18 0.9800 . ?
C5_18 H5C_18 0.9800 . ?
O1_23 C2_23 1.262(4) . ?
O2_23 C4_23 1.249(4) . ?
C1_23 H1A_23 0.9800 . ?
C1_23 H1B_23 0.9800 . ?
C1_23 H1C_23 0.9800 . ?
C1_23 C2_23 1.508(6) . ?
C2_23 C3_23 1.395(6) . ?
C3_23 H3_23 0.9500 . ?
C3_23 C4_23 1.398(6) . ?
C4_23 C5_23 1.509(5) . ?
C5_23 H5A_23 0.9800 . ?
C5_23 H5B_23 0.9800 . ?
C5_23 H5C_23 0.9800 . ?
O1_24 C2_24 1.274(4) . ?
O2_24 C4_24 1.263(4) . ?
C1_24 H1A_24 0.9800 . ?
C1_24 H1B_24 0.9800 . ?
C1_24 H1C_24 0.9800 . ?
C1_24 C2_24 1.521(5) . ?
C2_24 C3_24 1.387(6) . ?
C3_24 H3_24 0.9500 . ?
C3_24 C4_24 1.401(5) . ?
C4_24 C5_24 1.503(5) . ?
C5_24 H5A_24 0.9800 . ?
C5_24 H5B_24 0.9800 . ?
C5_24 H5C_24 0.9800 . ?
O1_25 C2_25 1.258(4) . ?
O2_25 C4_25 1.295(4) . ?
C1_25 H1A_25 0.9800 . ?
C1_25 H1B_25 0.9800 . ?
C1_25 H1C_25 0.9800 . ?
C1_25 C2_25 1.514(4) . ?
C2_25 C3_25 1.411(5) . ?
C3_25 H3_25 0.9500 . ?
C3_25 C4_25 1.384(4) . ?
C4_25 C5_25 1.499(5) . ?
C5_25 H5A_25 0.9800 . ?
C5_25 H5B_25 0.9800 . ?
C5_25 H5C_25 0.9800 . ?
O1_26 C2_26 1.274(4) . ?
O2_26 C4_26 1.270(4) . ?
C1_26 H1A_26 0.9800 . ?
C1_26 H1B_26 0.9800 . ?
C1_26 H1C_26 0.9800 . ?
C1_26 C2_26 1.510(5) . ?
C2_26 C3_26 1.390(5) . ?
C3_26 H3_26 0.9500 . ?
C3_26 C4_26 1.406(5) . ?
C4_26 C5_26 1.500(5) . ?
C5_26 H5A_26 0.9800 . ?
C5_26 H5B_26 0.9800 . ?
C5_26 H5C_26 0.9800 . ?
O1_27 C2_27 1.275(3) . ?
O2_27 C4_27 1.259(4) . ?
C1_27 H1A_27 0.9800 . ?
C1_27 H1B_27 0.9800 . ?
C1_27 H1C_27 0.9800 . ?
C1_27 C2_27 1.510(4) . ?
C2_27 C3_27 1.396(4) . ?
C3_27 H3_27 0.9500 . ?
C3_27 C4_27 1.402(4) . ?
C4_27 C5_27 1.501(4) . ?
C5_27 H5A_27 0.9800 . ?
C5_27 H5B_27 0.9800 . ?
C5_27 H5C_27 0.9800 . ?
O1_28 C2_28 1.263(4) . ?
O2_28 C4_28 1.282(4) . ?
C1_28 H1A_28 0.9800 . ?
C1_28 H1B_28 0.9800 . ?
C1_28 H1C_28 0.9800 . ?
C1_28 C2_28 1.506(5) . ?
C2_28 C3_28 1.413(5) . ?
C3_28 H3_28 0.9500 . ?
C3_28 C4_28 1.390(5) . ?
C4_28 C5_28 1.510(5) . ?
C5_28 H5A_28 0.9800 . ?
C5_28 H5B_28 0.9800 . ?
C5_28 H5C_28 0.9800 . ?
O1_29 C2_29 1.283(4) . ?
O2_29 C4_29 1.261(4) . ?
C1_29 H1A_29 0.9800 . ?
C1_29 H1B_29 0.9800 . ?
C1_29 H1C_29 0.9800 . ?
C1_29 C2_29 1.519(5) . ?
C2_29 C3_29 1.382(5) . ?
C3_29 H3_29 0.9500 . ?
C3_29 C4_29 1.419(5) . ?
C4_29 C5_29 1.499(5) . ?
C5_29 H5A_29 0.9800 . ?
C5_29 H5B_29 0.9800 . ?
C5_29 H5C_29 0.9800 . ?
O1_30 C2_30 1.277(4) . ?
O2_30 C4_30 1.274(4) . ?
C1_30 H1A_30 0.9800 . ?
C1_30 H1B_30 0.9800 . ?
C1_30 H1C_30 0.9800 . ?
C1_30 C2_30 1.503(4) . ?
C2_30 C3_30 1.401(4) . ?
C3_30 H3_30 0.9500 . ?
C3_30 C4_30 1.394(5) . ?
C4_30 C5_30 1.507(5) . ?
C5_30 H5A_30 0.9800 . ?
C5_30 H5B_30 0.9800 . ?
C5_30 H5C_30 0.9800 . ?
O1_31 C2_31 1.264(4) . ?
O2_31 C4_31 1.273(4) . ?
C1_31 H1A_31 0.9800 . ?
C1_31 H1B_31 0.9800 . ?
C1_31 H1C_31 0.9800 . ?
C1_31 C2_31 1.511(5) . ?
C2_31 C3_31 1.397(5) . ?
C3_31 H3_31 0.9500 . ?
C3_31 C4_31 1.395(4) . ?
C4_31 C5_31 1.506(5) . ?
C5_31 H5A_31 0.9800 . ?
C5_31 H5B_31 0.9800 . ?
C5_31 H5C_31 0.9800 . ?
O1_32 C2_32 1.286(4) . ?
O2_32 C4_32 1.271(4) . ?
C1_32 H1A_32 0.9800 . ?
C1_32 H1B_32 0.9800 . ?
C1_32 H1C_32 0.9800 . ?
C1_32 C2_32 1.500(5) . ?
C2_32 C3_32 1.400(5) . ?
C3_32 H3_32 0.9500 . ?
C3_32 C4_32 1.393(5) . ?
C4_32 C5_32 1.495(5) . ?
C5_32 H5A_32 0.9800 . ?
C5_32 H5B_32 0.9800 . ?
C5_32 H5C_32 0.9800 . ?

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
La6 La1 La3 66.922(5) . . ?
Mn07 La1 La3 56.031(7) . . ?
Mn07 La1 La6 57.098(7) . . ?
O4 La1 La3 79.11(4) . . ?
O4 La1 La6 38.65(4) . . ?
O4 La1 Mn07 33.34(4) . . ?
O4 La1 O6 62.98(6) . . ?
O4 La1 O14 71.74(6) . . ?
O4 La1 O35 135.88(7) . . ?
O4 La1 O1_18 76.19(7) . . ?
O4 La1 O1_27 67.16(6) . . ?
O4 La1 O1_30 119.18(6) . . ?
O6 La1 La3 39.28(4) . . ?
O6 La1 La6 77.62(4) . . ?
O6 La1 Mn07 29.76(4) . . ?
O14 La1 La3 37.59(4) . . ?
O14 La1 La6 39.94(4) . . ?
O14 La1 Mn07 69.47(4) . . ?
O14 La1 O6 69.94(6) . . ?
O14 La1 O35 79.05(7) . . ?
O14 La1 O1_27 64.95(6) . . ?
O14 La1 O1_30 66.58(6) . . ?
O35 La1 La3 97.32(5) . . ?
O35 La1 La6 99.19(5) . . ?
O35 La1 Mn07 148.48(5) . . ?
O35 La1 O6 134.67(7) . . ?
O35 La1 O1_27 70.79(7) . . ?
O35 La1 O1_30 75.59(7) . . ?
O1_18 La1 La3 111.15(5) . . ?
O1_18 La1 La6 114.82(5) . . ?
O1_18 La1 Mn07 69.27(5) . . ?
O1_18 La1 O6 72.43(6) . . ?
O1_18 La1 O14 138.55(7) . . ?
O1_18 La1 O35 141.87(7) . . ?
O1_18 La1 O1_27 124.04(7) . . ?
O1_18 La1 O1_30 109.56(7) . . ?
O2_18 La1 La3 117.16(5) . . ?
O2_18 La1 La6 173.54(6) . . ?
O2_18 La1 Mn07 129.17(6) . . ?
O2_18 La1 O4 145.00(7) . . ?
O2_18 La1 O6 108.74(7) . . ?
O2_18 La1 O14 140.38(7) . . ?
O2_18 La1 O35 75.62(8) . . ?
O2_18 La1 O1_18 69.09(7) . . ?
O2_18 La1 O1_27 130.92(7) . . ?
O2_18 La1 O1_30 77.83(7) . . ?
O1_27 La1 La3 101.90(4) . . ?
O1_27 La1 La6 42.74(4) . . ?
O1_27 La1 Mn07 96.57(4) . . ?
O1_27 La1 O6 120.34(6) . . ?
O2_27 La1 La3 168.11(5) . . ?
O2_27 La1 La6 103.63(5) . . ?
O2_27 La1 Mn07 125.93(6) . . ?
O2_27 La1 O4 98.05(7) . . ?
O2_27 La1 O6 148.61(7) . . ?
O2_27 La1 O14 130.53(6) . . ?
O2_27 La1 O35 76.57(8) . . ?
O2_27 La1 O1_18 78.99(7) . . ?
O2_27 La1 O2_18 71.62(7) . . ?
O2_27 La1 O1_27 66.56(6) . . ?
O2_27 La1 O1_30 142.75(7) . . ?
O1_30 La1 La3 41.27(4) . . ?
O1_30 La1 La6 104.83(5) . . ?
O1_30 La1 Mn07 89.95(5) . . ?
O1_30 La1 O6 62.21(6) . . ?
O1_30 La1 O1_27 124.77(6) . . ?
Mn07 La2 La4 56.892(8) . . ?
O5 La2 La4 98.53(5) . . ?
O5 La2 Mn07 85.80(5) . . ?
O12 La2 La4 34.96(5) . . ?
O12 La2 Mn07 38.26(4) . . ?
O12 La2 O5 69.61(7) . . ?
O12 La2 O18 68.27(6) . . ?
O12 La2 O23 72.87(7) . . ?
O12 La2 O34 67.39(6) . . ?
O12 La2 O1_23 128.57(7) . . ?
O12 La2 O1_29 141.01(7) . . ?
O12 La2 O2_29 98.58(7) . . ?
O18 La2 La4 36.28(5) . . ?
O18 La2 Mn07 71.12(5) . . ?
O18 La2 O5 134.75(7) . . ?
O18 La2 O23 82.40(7) . . ?
O18 La2 O34 64.46(6) . . ?
O23 La2 La4 64.22(5) . . ?
O23 La2 Mn07 111.00(5) . . ?
O23 La2 O5 70.07(7) . . ?
O23 La2 O34 135.19(7) . . ?
O34 La2 La4 71.37(4) . . ?
O34 La2 Mn07 31.77(4) . . ?
O34 La2 O5 112.45(6) . . ?
O1_23 La2 La4 95.44(6) . . ?
O1_23 La2 Mn07 141.75(6) . . ?
O1_23 La2 O5 127.38(7) . . ?
O1_23 La2 O18 71.47(7) . . ?
O1_23 La2 O23 71.30(8) . . ?
O1_23 La2 O34 120.09(7) . . ?
O1_23 La2 O1_29 71.84(8) . . ?
O2_23 La2 La4 143.47(6) . . ?
O2_23 La2 Mn07 148.55(6) . . ?
O2_23 La2 O5 69.51(7) . . ?
O2_23 La2 O12 136.29(7) . . ?
O2_23 La2 O18 140.30(7) . . ?
O2_23 La2 O23 79.32(8) . . ?
O2_23 La2 O34 145.12(7) . . ?
O2_23 La2 O1_23 69.36(8) . . ?
O2_23 La2 O1_29 79.08(8) . . ?
O2_23 La2 O2_29 79.38(8) . . ?
O1_29 La2 La4 129.02(5) . . ?
O1_29 La2 Mn07 103.77(5) . . ?
O1_29 La2 O5 128.91(8) . . ?
O1_29 La2 O18 94.84(7) . . ?
O1_29 La2 O23 141.90(7) . . ?
O1_29 La2 O34 73.62(7) . . ?
O2_29 La2 La4 129.23(5) . . ?
O2_29 La2 Mn07 73.13(5) . . ?
O2_29 La2 O5 67.39(7) . . ?
O2_29 La2 O18 134.82(7) . . ?
O2_29 La2 O23 136.82(7) . . ?
O2_29 La2 O34 70.55(6) . . ?
O2_29 La2 O1_23 132.70(8) . . ?
O2_29 La2 O1_29 67.97(7) . . ?
Mn07 La3 La1 58.985(8) . . ?
O6 La3 La1 42.79(4) . . ?
O6 La3 Mn07 30.56(4) . . ?
O6 La3 O8 61.08(6) . . ?
O6 La3 O15 131.41(7) . . ?
O6 La3 O31 131.25(7) . . ?
O6 La3 O1_30 65.33(6) . . ?
O8 La3 La1 74.65(4) . . ?
O8 La3 Mn07 31.43(4) . . ?
O8 La3 O31 132.17(7) . . ?
O14 La3 La1 38.45(4) . . ?
O14 La3 Mn07 72.15(5) . . ?
O14 La3 O6 73.79(6) . . ?
O14 La3 O8 66.04(6) . . ?
O14 La3 O15 79.32(7) . . ?
O14 La3 O31 74.44(7) . . ?
O14 La3 O1_30 68.00(6) . . ?
O14 La3 O2_30 131.93(7) . . ?
O14 La3 O1_31 138.72(7) . . ?
O15 La3 La1 117.10(5) . . ?
O15 La3 Mn07 102.63(5) . . ?
O15 La3 O8 71.21(7) . . ?
O15 La3 O31 76.10(8) . . ?
O31 La3 La1 90.93(5) . . ?
O31 La3 Mn07 146.15(5) . . ?
O1_30 La3 La1 42.20(4) . . ?
O1_30 La3 Mn07 93.40(5) . . ?
O1_30 La3 O8 116.20(6) . . ?
O1_30 La3 O15 136.99(7) . . ?
O1_30 La3 O31 68.89(7) . . ?
O2_30 La3 La1 94.61(5) . . ?
O2_30 La3 Mn07 94.01(5) . . ?
O2_30 La3 O6 72.53(7) . . ?
O2_30 La3 O8 121.82(7) . . ?
O2_30 La3 O15 148.28(7) . . ?
O2_30 La3 O31 104.33(7) . . ?
O2_30 La3 O1_30 67.19(7) . . ?
O1_31 La3 La1 152.19(6) . . ?
O1_31 La3 Mn07 145.69(5) . . ?
O1_31 La3 O6 145.67(7) . . ?
O1_31 La3 O8 132.85(7) . . ?
O1_31 La3 O15 76.23(8) . . ?
O1_31 La3 O31 67.72(7) . . ?
O1_31 La3 O1_30 110.91(7) . . ?
O1_31 La3 O2_30 74.88(8) . . ?
O2_31 La3 La1 132.82(5) . . ?
O2_31 La3 Mn07 75.83(5) . . ?
O2_31 La3 O6 91.03(7) . . ?
O2_31 La3 O8 73.32(6) . . ?
O2_31 La3 O14 139.08(7) . . ?
O2_31 La3 O15 83.57(8) . . ?
O2_31 La3 O31 136.20(7) . . ?
O2_31 La3 O1_30 139.35(7) . . ?
O2_31 La3 O2_30 74.50(7) . . ?
O2_31 La3 O1_31 69.94(7) . . ?
La5 La4 La2 66.703(5) . . ?
Mn07 La4 La2 54.965(7) . . ?
Mn07 La4 La5 57.512(8) . . ?
O10 La4 La2 76.59(4) . . ?
O10 La4 La5 40.89(4) . . ?
O10 La4 Mn07 30.39(4) . . ?
O12 La4 La2 34.92(4) . . ?
O12 La4 La5 82.17(4) . . ?
O12 La4 Mn07 36.83(4) . . ?
O12 La4 O10 67.05(6) . . ?
O12 La4 O18 68.80(6) . . ?
O12 La4 O2_25 125.90(7) . . ?
O12 La4 O1_32 125.63(7) . . ?
O18 La4 La2 36.88(5) . . ?
O18 La4 La5 41.33(5) . . ?
O18 La4 Mn07 69.91(5) . . ?
O18 La4 O10 73.29(6) . . ?
O18 La4 O2_25 70.73(7) . . ?
O18 La4 O1_32 79.45(7) . . ?
O2_25 La4 La2 105.91(5) . . ?
O2_25 La4 La5 43.86(5) . . ?
O2_25 La4 Mn07 95.68(5) . . ?
O2_25 La4 O10 68.00(6) . . ?
O1_26 La4 La2 165.19(6) . . ?
O1_26 La4 La5 126.60(6) . . ?
O1_26 La4 Mn07 135.43(6) . . ?
O1_26 La4 O10 117.47(7) . . ?
O1_26 La4 O12 143.27(7) . . ?
O1_26 La4 O18 147.61(7) . . ?
O1_26 La4 O2_25 84.85(8) . . ?
O1_26 La4 O2_26 69.44(8) . . ?
O1_26 La4 O1_32 75.05(8) . . ?
O1_26 La4 O2_32 81.50(8) . . ?
O2_26 La4 La2 111.89(5) . . ?
O2_26 La4 La5 117.95(5) . . ?
O2_26 La4 Mn07 72.01(5) . . ?
O2_26 La4 O10 77.31(6) . . ?
O2_26 La4 O12 76.98(7) . . ?
O2_26 La4 O18 141.36(7) . . ?
O2_26 La4 O2_25 119.84(7) . . ?
O2_26 La4 O1_32 137.24(7) . . ?
O2_26 La4 O2_32 83.84(7) . . ?
O1_32 La4 La2 96.75(6) . . ?
O1_32 La4 La5 102.06(5) . . ?
O1_32 La4 Mn07 148.88(6) . . ?
O1_32 La4 O10 142.27(7) . . ?
O1_32 La4 O2_25 78.73(7) . . ?
O2_32 La4 La2 83.98(5) . . ?
O2_32 La4 La5 148.04(5) . . ?
O2_32 La4 Mn07 115.72(5) . . ?
O2_32 La4 O10 145.29(7) . . ?
O2_32 La4 O12 80.52(7) . . ?
O2_32 La4 O18 106.97(7) . . ?
O2_32 La4 O2_25 146.08(7) . . ?
O2_32 La4 O1_32 67.80(7) . . ?
Mn07 La5 La4 58.797(8) . . ?
O10 La5 La4 41.62(4) . . ?
O10 La5 Mn07 31.02(4) . . ?
O10 La5 O18 73.03(6) . . ?
O10 La5 O19 131.08(7) . . ?
O10 La5 O34 61.40(6) . . ?
O10 La5 O39 131.46(7) . . ?
O10 La5 O2_25 66.42(6) . . ?
O18 La5 La4 40.29(5) . . ?
O18 La5 Mn07 70.38(5) . . ?
O18 La5 O19 76.42(7) . . ?
O18 La5 O34 64.40(6) . . ?
O18 La5 O39 78.85(8) . . ?
O18 La5 O2_25 67.71(6) . . ?
O19 La5 La4 91.68(6) . . ?
O19 La5 Mn07 146.26(6) . . ?
O19 La5 O34 132.71(8) . . ?
O19 La5 O39 76.60(9) . . ?
O19 La5 O2_25 66.99(8) . . ?
O34 La5 La4 75.50(4) . . ?
O34 La5 Mn07 31.22(4) . . ?
O34 La5 O2_25 116.38(6) . . ?
O39 La5 La4 118.73(6) . . ?
O39 La5 Mn07 102.18(6) . . ?
O39 La5 O34 70.96(7) . . ?
O39 La5 O2_25 134.89(8) . . ?
O1_17 La5 La4 154.96(6) . . ?
O1_17 La5 Mn07 143.63(6) . . ?
O1_17 La5 O10 146.50(7) . . ?
O1_17 La5 O18 139.94(7) . . ?
O1_17 La5 O19 69.24(8) . . ?
O1_17 La5 O34 129.32(8) . . ?
O1_17 La5 O39 73.76(8) . . ?
O1_17 La5 O1_25 72.91(8) . . ?
O1_17 La5 O2_25 114.30(8) . . ?
O2_17 La5 La4 129.25(5) . . ?
O2_17 La5 Mn07 73.43(5) . . ?
O2_17 La5 O10 88.26(7) . . ?
O2_17 La5 O18 136.15(7) . . ?
O2_17 La5 O19 138.81(8) . . ?
O2_17 La5 O34 71.80(7) . . ?
O2_17 La5 O39 85.48(9) . . ?
O2_17 La5 O1_17 70.23(8) . . ?
O2_17 La5 O1_25 78.38(8) . . ?
O2_17 La5 O2_25 139.62(7) . . ?
O1_25 La5 La4 94.20(6) . . ?
O1_25 La5 Mn07 101.32(6) . . ?
O1_25 La5 O10 77.89(7) . . ?
O1_25 La5 O18 132.31(7) . . ?
O1_25 La5 O19 96.45(9) . . ?
O1_25 La5 O34 129.25(7) . . ?
O1_25 La5 O39 146.23(8) . . ?
O1_25 La5 O2_25 66.26(7) . . ?
O2_25 La5 La4 41.02(4) . . ?
O2_25 La5 Mn07 94.38(5) . . ?
La1 La6 H29 99.7 . . ?
Mn07 La6 La1 59.318(8) . . ?
Mn07 La6 H29 154.7 . . ?
O4 La6 La1 38.76(4) . . ?
O4 La6 Mn07 34.91(4) . . ?
O4 La6 O8 64.64(6) . . ?
O4 La6 O14 71.71(6) . . ?
O4 La6 O29 134.87(7) . . ?
O4 La6 H29 134.4 . . ?
O4 La6 O1_27 67.68(6) . . ?
O4 La6 O1_28 89.58(6) . . ?
O4 La6 O2_28 136.39(7) . . ?
O8 La6 La1 74.94(4) . . ?
O8 La6 Mn07 31.36(4) . . ?
O8 La6 H29 135.8 . . ?
O14 La6 La1 39.80(4) . . ?
O14 La6 Mn07 71.05(4) . . ?
O14 La6 O8 64.02(6) . . ?
O14 La6 O29 70.91(7) . . ?
O14 La6 H29 83.7 . . ?
O14 La6 O1_27 65.27(6) . . ?
O29 La6 La1 96.31(6) . . ?
O29 La6 Mn07 140.43(6) . . ?
O29 La6 O8 117.69(7) . . ?
O29 La6 H29 18.1 . . ?
O29 La6 O1_27 74.25(7) . . ?
O1_24 La6 La1 143.60(6) . . ?
O1_24 La6 Mn07 147.10(6) . . ?
O1_24 La6 O4 138.37(7) . . ?
O1_24 La6 O8 141.38(7) . . ?
O1_24 La6 O14 141.60(7) . . ?
O1_24 La6 O29 70.88(9) . . ?
O1_24 La6 H29 58.2 . . ?
O1_24 La6 O1_27 100.47(7) . . ?
O1_24 La6 O1_28 78.86(7) . . ?
O1_24 La6 O2_28 75.95(7) . . ?
O2_24 La6 La1 91.24(5) . . ?
O2_24 La6 Mn07 92.86(5) . . ?
O2_24 La6 O4 69.57(7) . . ?
O2_24 La6 O8 121.43(7) . . ?
O2_24 La6 O14 130.37(7) . . ?
O2_24 La6 O29 120.30(8) . . ?
O2_24 La6 H29 102.3 . . ?
O2_24 La6 O1_24 68.83(8) . . ?
O2_24 La6 O1_27 71.98(7) . . ?
O2_24 La6 O1_28 75.63(7) . . ?
O2_24 La6 O2_28 133.82(7) . . ?
O1_27 La6 La1 43.31(4) . . ?
O1_27 La6 Mn07 99.22(4) . . ?
O1_27 La6 O8 118.14(6) . . ?
O1_27 La6 H29 67.2 . . ?
O1_28 La6 La1 126.83(5) . . ?
O1_28 La6 Mn07 69.98(5) . . ?
O1_28 La6 O8 69.67(6) . . ?
O1_28 La6 O14 133.69(6) . . ?
O1_28 La6 O29 135.03(7) . . ?
O1_28 La6 H29 133.3 . . ?
O1_28 La6 O1_27 145.25(7) . . ?
O1_28 La6 O2_28 68.93(7) . . ?
O2_28 La6 La1 133.74(5) . . ?
O2_28 La6 Mn07 101.54(5) . . ?
O2_28 La6 O8 72.27(6) . . ?
O2_28 La6 O14 95.75(7) . . ?
O2_28 La6 O29 71.94(8) . . ?
O2_28 La6 H29 82.5 . . ?
O2_28 La6 O1_27 145.22(7) . . ?
La2 Mn07 La1 114.505(12) . . ?
La2 Mn07 La3 103.834(10) . . ?
La2 Mn07 La4 68.144(9) . . ?
La2 Mn07 La5 74.338(9) . . ?
La2 Mn07 La6 176.782(13) . . ?
La3 Mn07 La1 64.984(8) . . ?
La3 Mn07 La4 116.035(11) . . ?
La3 Mn07 La5 178.150(12) . . ?
La3 Mn07 La6 73.067(9) . . ?
La4 Mn07 La1 177.073(12) . . ?
La5 Mn07 La1 115.388(11) . . ?
La5 Mn07 La4 63.691(8) . . ?
La5 Mn07 La6 108.756(11) . . ?
La6 Mn07 La1 63.584(9) . . ?
La6 Mn07 La4 113.831(12) . . ?
O4 Mn07 La1 39.72(5) . . ?
O4 Mn07 La2 138.70(5) . . ?
O4 Mn07 La3 91.59(5) . . ?
O4 Mn07 La4 137.47(5) . . ?
O4 Mn07 La5 89.66(5) . . ?
O4 Mn07 La6 41.59(5) . . ?
O4 Mn07 O12 178.16(7) . . ?
O6 Mn07 La1 44.18(6) . . ?
O6 Mn07 La2 83.21(6) . . ?
O6 Mn07 La3 41.70(6) . . ?
O6 Mn07 La4 138.49(6) . . ?
O6 Mn07 La5 137.18(6) . . ?
O6 Mn07 La6 93.79(6) . . ?
O6 Mn07 O4 83.70(8) . . ?
O6 Mn07 O8 85.23(8) . . ?
O6 Mn07 O10 179.29(8) . . ?
O6 Mn07 O12 97.23(8) . . ?
O6 Mn07 O34 93.48(8) . . ?
O8 Mn07 La1 87.21(6) . . ?
O8 Mn07 La2 131.56(6) . . ?
O8 Mn07 La3 44.96(6) . . ?
O8 Mn07 La4 91.81(6) . . ?
O8 Mn07 La5 136.55(6) . . ?
O8 Mn07 La6 46.72(6) . . ?
O8 Mn07 O4 85.90(8) . . ?
O8 Mn07 O10 95.30(8) . . ?
O8 Mn07 O12 92.60(8) . . ?
O10 Mn07 La1 135.34(6) . . ?
O10 Mn07 La2 96.78(6) . . ?
O10 Mn07 La3 138.92(6) . . ?
O10 Mn07 La4 42.01(6) . . ?
O10 Mn07 La5 42.21(6) . . ?
O10 Mn07 La6 86.24(6) . . ?
O10 Mn07 O4 95.85(8) . . ?
O10 Mn07 O12 83.23(8) . . ?
O12 Mn07 La1 141.32(5) . . ?
O12 Mn07 La2 43.10(5) . . ?
O12 Mn07 La3 88.08(5) . . ?
O12 Mn07 La4 41.46(5) . . ?
O12 Mn07 La5 90.72(5) . . ?
O12 Mn07 La6 136.65(5) . . ?
O34 Mn07 La1 93.21(6) . . ?
O34 Mn07 La2 46.28(6) . . ?
O34 Mn07 La3 133.35(6) . . ?
O34 Mn07 La4 87.89(6) . . ?
O34 Mn07 La5 45.10(6) . . ?
O34 Mn07 La6 135.38(6) . . ?
O34 Mn07 O4 95.88(8) . . ?
O34 Mn07 O8 177.69(8) . . ?
O34 Mn07 O10 86.01(8) . . ?
O34 Mn07 O12 85.66(8) . . ?
La6 O4 La1 102.58(7) . . ?
Mn07 O4 La1 106.93(7) . . ?
Mn07 O4 La6 103.50(7) . . ?
La2 O5 H5 122.4(13) . . ?
C17 O5 La2 126.4(2) . . ?
C17 O5 H5 105.9(13) . . ?
La3 O6 La1 97.94(6) . . ?
Mn07 O6 La1 106.06(8) . . ?
Mn07 O6 La3 107.74(8) . . ?
La3 O8 La6 108.05(7) . . ?
Mn07 O8 La3 103.61(8) . . ?
Mn07 O8 La6 101.92(7) . . ?
La5 O10 La4 97.48(6) . . ?
Mn07 O10 La4 107.60(8) . . ?
Mn07 O10 La5 106.78(8) . . ?
La2 O12 La4 110.12(7) . . ?
Mn07 O12 La2 98.65(7) . . ?
Mn07 O12 La4 101.71(7) . . ?
La1 O14 La6 100.26(7) . . ?
La3 O14 La1 103.96(7) . . ?
La3 O14 La6 118.86(8) . . ?
La3 O15 H15 117.8(12) . . ?
C31 O15 La3 133.9(2) . . ?
C31 O15 H15 108.3(12) . . ?
La2 O18 La5 116.61(8) . . ?
La4 O18 La2 106.84(7) . . ?
La4 O18 La5 98.38(7) . . ?
La5 O19 H19 111.1 . . ?
C7 O19 La5 135.4(2) . . ?
C7 O19 H19 113.5 . . ?
La2 O23 H23 117.3(13) . . ?
C47 O23 La2 130.5(2) . . ?
C47 O23 H23 105.7(13) . . ?
La6 O29 H29 70.4 . . ?
C67 O29 La6 127.8(3) . . ?
C67 O29 H29 94.4 . . ?
La3 O31 H31 88.3 . . ?
C45 O31 La3 130.6(2) . . ?
C45 O31 H31 136.8 . . ?
La5 O34 La2 110.83(7) . . ?
Mn07 O34 La2 101.96(8) . . ?
Mn07 O34 La5 103.68(8) . . ?
La1 O35 H35 86.7 . . ?
C37 O35 La1 132.3(2) . . ?
C37 O35 H35 114.6 . . ?
La5 O39 H39 117.1(13) . . ?
C15 O39 La5 133.3(2) . . ?
C15 O39 H39 109.4(13) . . ?
O19 C7 H7A 109.5 . . ?
O19 C7 H7B 109.5 . . ?
O19 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O39 C15 H15A 109.5 . . ?
O39 C15 H15B 109.5 . . ?
O39 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O15 C31 H31A 109.5 . . ?
O15 C31 H31B 109.5 . . ?
O15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O35 C37 H37A 109.5 . . ?
O35 C37 H37B 109.5 . . ?
O35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O31 C45 H45A 109.5 . . ?
O31 C45 H45B 109.5 . . ?
O31 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O23 C47 H47A 109.5 . . ?
O23 C47 H47B 109.5 . . ?
O23 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O29 C67 H67A 109.5 . . ?
O29 C67 H67B 109.5 . . ?
O29 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C2_17 O1_17 La5 135.4(2) . . ?
C4_17 O2_17 La5 137.2(2) . . ?
H1A_17 C1_17 H1B_17 109.5 . . ?
H1A_17 C1_17 H1C_17 109.5 . . ?
H1B_17 C1_17 H1C_17 109.5 . . ?
C2_17 C1_17 H1A_17 109.5 . . ?
C2_17 C1_17 H1B_17 109.5 . . ?
C2_17 C1_17 H1C_17 109.5 . . ?
O1_17 C2_17 C1_17 116.6(3) . . ?
O1_17 C2_17 C3_17 125.1(3) . . ?
C3_17 C2_17 C1_17 118.3(3) . . ?
C2_17 C3_17 H3_17 116.9 . . ?
C2_17 C3_17 C4_17 126.2(3) . . ?
C4_17 C3_17 H3_17 116.9 . . ?
O2_17 C4_17 C3_17 124.2(3) . . ?
O2_17 C4_17 C5_17 115.6(3) . . ?
C3_17 C4_17 C5_17 120.2(3) . . ?
C4_17 C5_17 H5A_17 109.5 . . ?
C4_17 C5_17 H5B_17 109.5 . . ?
C4_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C2_18 O1_18 La1 129.5(2) . . ?
C4_18 O2_18 La1 129.1(2) . . ?
H1A_18 C1_18 H1B_18 109.5 . . ?
H1A_18 C1_18 H1C_18 109.5 . . ?
H1B_18 C1_18 H1C_18 109.5 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C2_18 C1_18 H1C_18 109.5 . . ?
O1_18 C2_18 C1_18 116.3(3) . . ?
O1_18 C2_18 C3_18 125.2(3) . . ?
C3_18 C2_18 C1_18 118.5(3) . . ?
C2_18 C3_18 H3_18 117.3 . . ?
C4_18 C3_18 C2_18 125.4(3) . . ?
C4_18 C3_18 H3_18 117.3 . . ?
O2_18 C4_18 C3_18 124.9(3) . . ?
O2_18 C4_18 C5_18 116.0(3) . . ?
C3_18 C4_18 C5_18 119.0(3) . . ?
C4_18 C5_18 H5A_18 109.5 . . ?
C4_18 C5_18 H5B_18 109.5 . . ?
C4_18 C5_18 H5C_18 109.5 . . ?
H5A_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5C_18 109.5 . . ?
H5B_18 C5_18 H5C_18 109.5 . . ?
C2_23 O1_23 La2 133.8(3) . . ?
C4_23 O2_23 La2 136.4(2) . . ?
H1A_23 C1_23 H1B_23 109.5 . . ?
H1A_23 C1_23 H1C_23 109.5 . . ?
H1B_23 C1_23 H1C_23 109.5 . . ?
C2_23 C1_23 H1A_23 109.5 . . ?
C2_23 C1_23 H1B_23 109.5 . . ?
C2_23 C1_23 H1C_23 109.5 . . ?
O1_23 C2_23 C1_23 115.6(4) . . ?
O1_23 C2_23 C3_23 125.9(4) . . ?
C3_23 C2_23 C1_23 118.5(4) . . ?
C2_23 C3_23 H3_23 117.2 . . ?
C2_23 C3_23 C4_23 125.5(3) . . ?
C4_23 C3_23 H3_23 117.2 . . ?
O2_23 C4_23 C3_23 124.4(3) . . ?
O2_23 C4_23 C5_23 116.5(4) . . ?
C3_23 C4_23 C5_23 119.1(3) . . ?
C4_23 C5_23 H5A_23 109.5 . . ?
C4_23 C5_23 H5B_23 109.5 . . ?
C4_23 C5_23 H5C_23 109.5 . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C2_24 O1_24 La6 134.6(2) . . ?
C4_24 O2_24 La6 135.8(2) . . ?
H1A_24 C1_24 H1B_24 109.5 . . ?
H1A_24 C1_24 H1C_24 109.5 . . ?
H1B_24 C1_24 H1C_24 109.5 . . ?
C2_24 C1_24 H1A_24 109.5 . . ?
C2_24 C1_24 H1B_24 109.5 . . ?
C2_24 C1_24 H1C_24 109.5 . . ?
O1_24 C2_24 C1_24 115.9(4) . . ?
O1_24 C2_24 C3_24 125.7(3) . . ?
C3_24 C2_24 C1_24 118.3(3) . . ?
C2_24 C3_24 H3_24 117.7 . . ?
C2_24 C3_24 C4_24 124.6(3) . . ?
C4_24 C3_24 H3_24 117.7 . . ?
O2_24 C4_24 C3_24 124.4(3) . . ?
O2_24 C4_24 C5_24 116.6(3) . . ?
C3_24 C4_24 C5_24 119.0(3) . . ?
C4_24 C5_24 H5A_24 109.5 . . ?
C4_24 C5_24 H5B_24 109.5 . . ?
C4_24 C5_24 H5C_24 109.5 . . ?
H5A_24 C5_24 H5B_24 109.5 . . ?
H5A_24 C5_24 H5C_24 109.5 . . ?
H5B_24 C5_24 H5C_24 109.5 . . ?
C2_25 O1_25 La5 134.7(2) . . ?
La4 O2_25 La5 95.12(7) . . ?
C4_25 O2_25 La4 136.1(2) . . ?
C4_25 O2_25 La5 127.24(19) . . ?
H1A_25 C1_25 H1B_25 109.5 . . ?
H1A_25 C1_25 H1C_25 109.5 . . ?
H1B_25 C1_25 H1C_25 109.5 . . ?
C2_25 C1_25 H1A_25 109.5 . . ?
C2_25 C1_25 H1B_25 109.5 . . ?
C2_25 C1_25 H1C_25 109.5 . . ?
O1_25 C2_25 C1_25 117.1(3) . . ?
O1_25 C2_25 C3_25 125.0(3) . . ?
C3_25 C2_25 C1_25 117.9(3) . . ?
C2_25 C3_25 H3_25 117.3 . . ?
C4_25 C3_25 C2_25 125.4(3) . . ?
C4_25 C3_25 H3_25 117.3 . . ?
O2_25 C4_25 C3_25 124.4(3) . . ?
O2_25 C4_25 C5_25 117.5(3) . . ?
C3_25 C4_25 C5_25 118.0(3) . . ?
C4_25 C5_25 H5A_25 109.5 . . ?
C4_25 C5_25 H5B_25 109.5 . . ?
C4_25 C5_25 H5C_25 109.5 . . ?
H5A_25 C5_25 H5B_25 109.5 . . ?
H5A_25 C5_25 H5C_25 109.5 . . ?
H5B_25 C5_25 H5C_25 109.5 . . ?
C2_26 O1_26 La4 131.7(2) . . ?
C4_26 O2_26 La4 131.1(2) . . ?
H1A_26 C1_26 H1B_26 109.5 . . ?
H1A_26 C1_26 H1C_26 109.5 . . ?
H1B_26 C1_26 H1C_26 109.5 . . ?
C2_26 C1_26 H1A_26 109.5 . . ?
C2_26 C1_26 H1B_26 109.5 . . ?
C2_26 C1_26 H1C_26 109.5 . . ?
O1_26 C2_26 C1_26 116.1(3) . . ?
O1_26 C2_26 C3_26 124.2(3) . . ?
C3_26 C2_26 C1_26 119.7(3) . . ?
C2_26 C3_26 H3_26 117.3 . . ?
C2_26 C3_26 C4_26 125.5(3) . . ?
C4_26 C3_26 H3_26 117.3 . . ?
O2_26 C4_26 C3_26 124.7(3) . . ?
O2_26 C4_26 C5_26 116.3(3) . . ?
C3_26 C4_26 C5_26 119.0(3) . . ?
C4_26 C5_26 H5A_26 109.5 . . ?
C4_26 C5_26 H5B_26 109.5 . . ?
C4_26 C5_26 H5C_26 109.5 . . ?
H5A_26 C5_26 H5B_26 109.5 . . ?
H5A_26 C5_26 H5C_26 109.5 . . ?
H5B_26 C5_26 H5C_26 109.5 . . ?
La6 O1_27 La1 93.95(6) . . ?
C2_27 O1_27 La1 134.03(18) . . ?
C2_27 O1_27 La6 129.42(18) . . ?
C4_27 O2_27 La1 142.2(2) . . ?
H1A_27 C1_27 H1B_27 109.5 . . ?
H1A_27 C1_27 H1C_27 109.5 . . ?
H1B_27 C1_27 H1C_27 109.5 . . ?
C2_27 C1_27 H1A_27 109.5 . . ?
C2_27 C1_27 H1B_27 109.5 . . ?
C2_27 C1_27 H1C_27 109.5 . . ?
O1_27 C2_27 C1_27 116.9(3) . . ?
O1_27 C2_27 C3_27 124.6(3) . . ?
C3_27 C2_27 C1_27 118.5(3) . . ?
C2_27 C3_27 H3_27 117.3 . . ?
C2_27 C3_27 C4_27 125.3(3) . . ?
C4_27 C3_27 H3_27 117.3 . . ?
O2_27 C4_27 C3_27 124.6(3) . . ?
O2_27 C4_27 C5_27 116.6(3) . . ?
C3_27 C4_27 C5_27 118.8(3) . . ?
C4_27 C5_27 H5A_27 109.5 . . ?
C4_27 C5_27 H5B_27 109.5 . . ?
C4_27 C5_27 H5C_27 109.5 . . ?
H5A_27 C5_27 H5B_27 109.5 . . ?
H5A_27 C5_27 H5C_27 109.5 . . ?
H5B_27 C5_27 H5C_27 109.5 . . ?
C2_28 O1_28 La6 132.0(2) . . ?
C4_28 O2_28 La6 128.8(2) . . ?
H1A_28 C1_28 H1B_28 109.5 . . ?
H1A_28 C1_28 H1C_28 109.5 . . ?
H1B_28 C1_28 H1C_28 109.5 . . ?
C2_28 C1_28 H1A_28 109.5 . . ?
C2_28 C1_28 H1B_28 109.5 . . ?
C2_28 C1_28 H1C_28 109.5 . . ?
O1_28 C2_28 C1_28 116.7(3) . . ?
O1_28 C2_28 C3_28 124.4(3) . . ?
C3_28 C2_28 C1_28 119.0(3) . . ?
C2_28 C3_28 H3_28 117.1 . . ?
C4_28 C3_28 C2_28 125.7(3) . . ?
C4_28 C3_28 H3_28 117.1 . . ?
O2_28 C4_28 C3_28 124.8(3) . . ?
O2_28 C4_28 C5_28 116.1(3) . . ?
C3_28 C4_28 C5_28 119.1(3) . . ?
C4_28 C5_28 H5A_28 109.5 . . ?
C4_28 C5_28 H5B_28 109.5 . . ?
C4_28 C5_28 H5C_28 109.5 . . ?
H5A_28 C5_28 H5B_28 109.5 . . ?
H5A_28 C5_28 H5C_28 109.5 . . ?
H5B_28 C5_28 H5C_28 109.5 . . ?
C2_29 O1_29 La2 129.1(2) . . ?
C4_29 O2_29 La2 132.9(2) . . ?
H1A_29 C1_29 H1B_29 109.5 . . ?
H1A_29 C1_29 H1C_29 109.5 . . ?
H1B_29 C1_29 H1C_29 109.5 . . ?
C2_29 C1_29 H1A_29 109.5 . . ?
C2_29 C1_29 H1B_29 109.5 . . ?
C2_29 C1_29 H1C_29 109.5 . . ?
O1_29 C2_29 C1_29 115.7(3) . . ?
O1_29 C2_29 C3_29 125.3(3) . . ?
C3_29 C2_29 C1_29 119.0(3) . . ?
C2_29 C3_29 H3_29 117.6 . . ?
C2_29 C3_29 C4_29 124.8(3) . . ?
C4_29 C3_29 H3_29 117.6 . . ?
O2_29 C4_29 C3_29 123.7(3) . . ?
O2_29 C4_29 C5_29 117.0(3) . . ?
C3_29 C4_29 C5_29 119.3(3) . . ?
C4_29 C5_29 H5A_29 109.5 . . ?
C4_29 C5_29 H5B_29 109.5 . . ?
C4_29 C5_29 H5C_29 109.5 . . ?
H5A_29 C5_29 H5B_29 109.5 . . ?
H5A_29 C5_29 H5C_29 109.5 . . ?
H5B_29 C5_29 H5C_29 109.5 . . ?
La3 O1_30 La1 96.53(6) . . ?
C2_30 O1_30 La1 137.96(19) . . ?
C2_30 O1_30 La3 124.91(19) . . ?
C4_30 O2_30 La3 125.5(2) . . ?
H1A_30 C1_30 H1B_30 109.5 . . ?
H1A_30 C1_30 H1C_30 109.5 . . ?
H1B_30 C1_30 H1C_30 109.5 . . ?
C2_30 C1_30 H1A_30 109.5 . . ?
C2_30 C1_30 H1B_30 109.5 . . ?
C2_30 C1_30 H1C_30 109.5 . . ?
O1_30 C2_30 C1_30 117.5(3) . . ?
O1_30 C2_30 C3_30 123.9(3) . . ?
C3_30 C2_30 C1_30 118.5(3) . . ?
C2_30 C3_30 H3_30 117.0 . . ?
C4_30 C3_30 C2_30 126.0(3) . . ?
C4_30 C3_30 H3_30 117.0 . . ?
O2_30 C4_30 C3_30 125.2(3) . . ?
O2_30 C4_30 C5_30 116.3(3) . . ?
C3_30 C4_30 C5_30 118.5(3) . . ?
C4_30 C5_30 H5A_30 109.5 . . ?
C4_30 C5_30 H5B_30 109.5 . . ?
C4_30 C5_30 H5C_30 109.5 . . ?
H5A_30 C5_30 H5B_30 109.5 . . ?
H5A_30 C5_30 H5C_30 109.5 . . ?
H5B_30 C5_30 H5C_30 109.5 . . ?
C2_31 O1_31 La3 135.8(2) . . ?
C4_31 O2_31 La3 135.7(2) . . ?
H1A_31 C1_31 H1B_31 109.5 . . ?
H1A_31 C1_31 H1C_31 109.5 . . ?
H1B_31 C1_31 H1C_31 109.5 . . ?
C2_31 C1_31 H1A_31 109.5 . . ?
C2_31 C1_31 H1B_31 109.5 . . ?
C2_31 C1_31 H1C_31 109.5 . . ?
O1_31 C2_31 C1_31 116.5(3) . . ?
O1_31 C2_31 C3_31 125.1(3) . . ?
C3_31 C2_31 C1_31 118.4(3) . . ?
C2_31 C3_31 H3_31 117.1 . . ?
C4_31 C3_31 C2_31 125.9(3) . . ?
C4_31 C3_31 H3_31 117.1 . . ?
O2_31 C4_31 C3_31 125.6(3) . . ?
O2_31 C4_31 C5_31 115.9(3) . . ?
C3_31 C4_31 C5_31 118.6(3) . . ?
C4_31 C5_31 H5A_31 109.5 . . ?
C4_31 C5_31 H5B_31 109.5 . . ?
C4_31 C5_31 H5C_31 109.5 . . ?
H5A_31 C5_31 H5B_31 109.5 . . ?
H5A_31 C5_31 H5C_31 109.5 . . ?
H5B_31 C5_31 H5C_31 109.5 . . ?
C2_32 O1_32 La4 127.3(2) . . ?
C4_32 O2_32 La4 132.5(2) . . ?
H1A_32 C1_32 H1B_32 109.5 . . ?
H1A_32 C1_32 H1C_32 109.5 . . ?
H1B_32 C1_32 H1C_32 109.5 . . ?
C2_32 C1_32 H1A_32 109.5 . . ?
C2_32 C1_32 H1B_32 109.5 . . ?
C2_32 C1_32 H1C_32 109.5 . . ?
O1_32 C2_32 C1_32 117.5(3) . . ?
O1_32 C2_32 C3_32 124.3(3) . . ?
C3_32 C2_32 C1_32 118.3(3) . . ?
C2_32 C3_32 H3_32 117.2 . . ?
C4_32 C3_32 C2_32 125.5(3) . . ?
C4_32 C3_32 H3_32 117.2 . . ?
O2_32 C4_32 C3_32 124.0(3) . . ?
O2_32 C4_32 C5_32 117.4(3) . . ?
C3_32 C4_32 C5_32 118.6(3) . . ?
C4_32 C5_32 H5A_32 109.5 . . ?
C4_32 C5_32 H5B_32 109.5 . . ?
C4_32 C5_32 H5C_32 109.5 . . ?
H5A_32 C5_32 H5B_32 109.5 . . ?
H5A_32 C5_32 H5C_32 109.5 . . ?
H5B_32 C5_32 H5C_32 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1_18 C2_18 C1_18 153.4(2) . . . . ?
La1 O1_18 C2_18 C3_18 -26.3(4) . . . . ?
La1 O2_18 C4_18 C3_18 35.2(5) . . . . ?
La1 O2_18 C4_18 C5_18 -144.9(3) . . . . ?
La1 O1_27 C2_27 C1_27 173.87(19) . . . . ?
La1 O1_27 C2_27 C3_27 -8.0(4) . . . . ?
La1 O2_27 C4_27 C3_27 12.0(6) . . . . ?
La1 O2_27 C4_27 C5_27 -170.6(3) . . . . ?
La1 O1_30 C2_30 C1_30 -40.5(5) . . . . ?
La1 O1_30 C2_30 C3_30 138.7(3) . . . . ?
La2 O1_23 C2_23 C1_23 167.8(4) . . . . ?
La2 O1_23 C2_23 C3_23 -13.4(7) . . . . ?
La2 O2_23 C4_23 C3_23 19.2(6) . . . . ?
La2 O2_23 C4_23 C5_23 -161.7(3) . . . . ?
La2 O1_29 C2_29 C1_29 -149.5(2) . . . . ?
La2 O1_29 C2_29 C3_29 31.8(5) . . . . ?
La2 O2_29 C4_29 C3_29 -22.0(5) . . . . ?
La2 O2_29 C4_29 C5_29 160.0(2) . . . . ?
La3 O1_30 C2_30 C1_30 150.8(2) . . . . ?
La3 O1_30 C2_30 C3_30 -30.0(4) . . . . ?
La3 O2_30 C4_30 C3_30 38.5(5) . . . . ?
La3 O2_30 C4_30 C5_30 -142.4(3) . . . . ?
La3 O1_31 C2_31 C1_31 -169.0(3) . . . . ?
La3 O1_31 C2_31 C3_31 12.1(6) . . . . ?
La3 O2_31 C4_31 C3_31 -10.2(5) . . . . ?
La3 O2_31 C4_31 C5_31 170.7(2) . . . . ?
La4 O2_25 C4_25 C3_25 -132.5(3) . . . . ?
La4 O2_25 C4_25 C5_25 45.8(4) . . . . ?
La4 O1_26 C2_26 C1_26 150.7(3) . . . . ?
La4 O1_26 C2_26 C3_26 -29.1(5) . . . . ?
La4 O2_26 C4_26 C3_26 25.4(4) . . . . ?
La4 O2_26 C4_26 C5_26 -154.6(2) . . . . ?
La4 O1_32 C2_32 C1_32 -143.3(3) . . . . ?
La4 O1_32 C2_32 C3_32 37.1(5) . . . . ?
La4 O2_32 C4_32 C3_32 -24.4(5) . . . . ?
La4 O2_32 C4_32 C5_32 154.2(3) . . . . ?
La5 O1_17 C2_17 C1_17 165.5(3) . . . . ?
La5 O1_17 C2_17 C3_17 -15.4(6) . . . . ?
La5 O2_17 C4_17 C3_17 2.4(5) . . . . ?
La5 O2_17 C4_17 C5_17 -178.0(2) . . . . ?
La5 O1_25 C2_25 C1_25 154.8(3) . . . . ?
La5 O1_25 C2_25 C3_25 -27.2(5) . . . . ?
La5 O2_25 C4_25 C3_25 29.8(5) . . . . ?
La5 O2_25 C4_25 C5_25 -151.9(2) . . . . ?
La6 O1_24 C2_24 C1_24 -168.3(3) . . . . ?
La6 O1_24 C2_24 C3_24 14.9(5) . . . . ?
La6 O2_24 C4_24 C3_24 -19.3(5) . . . . ?
La6 O2_24 C4_24 C5_24 163.0(2) . . . . ?
La6 O1_27 C2_27 C1_27 -29.4(4) . . . . ?
La6 O1_27 C2_27 C3_27 148.7(2) . . . . ?
La6 O1_28 C2_28 C1_28 -162.6(2) . . . . ?
La6 O1_28 C2_28 C3_28 19.0(4) . . . . ?
La6 O2_28 C4_28 C3_28 -33.4(4) . . . . ?
La6 O2_28 C4_28 C5_28 147.7(2) . . . . ?
O1_17 C2_17 C3_17 C4_17 2.3(7) . . . . ?
C1_17 C2_17 C3_17 C4_17 -178.6(4) . . . . ?
C2_17 C3_17 C4_17 O2_17 4.2(6) . . . . ?
C2_17 C3_17 C4_17 C5_17 -175.4(4) . . . . ?
O1_18 C2_18 C3_18 C4_18 -3.5(5) . . . . ?
C1_18 C2_18 C3_18 C4_18 176.7(3) . . . . ?
C2_18 C3_18 C4_18 O2_18 -0.8(5) . . . . ?
C2_18 C3_18 C4_18 C5_18 179.3(3) . . . . ?
O1_23 C2_23 C3_23 C4_23 -3.4(7) . . . . ?
C1_23 C2_23 C3_23 C4_23 175.4(5) . . . . ?
C2_23 C3_23 C4_23 O2_23 1.1(7) . . . . ?
C2_23 C3_23 C4_23 C5_23 -177.9(4) . . . . ?
O1_24 C2_24 C3_24 C4_24 6.9(6) . . . . ?
C1_24 C2_24 C3_24 C4_24 -169.9(3) . . . . ?
C2_24 C3_24 C4_24 O2_24 -5.0(6) . . . . ?
C2_24 C3_24 C4_24 C5_24 172.7(3) . . . . ?
O1_25 C2_25 C3_25 C4_25 -10.1(6) . . . . ?
C1_25 C2_25 C3_25 C4_25 167.9(4) . . . . ?
C2_25 C3_25 C4_25 O2_25 5.4(6) . . . . ?
C2_25 C3_25 C4_25 C5_25 -172.9(4) . . . . ?
O1_26 C2_26 C3_26 C4_26 -2.3(5) . . . . ?
C1_26 C2_26 C3_26 C4_26 177.8(3) . . . . ?
C2_26 C3_26 C4_26 O2_26 3.9(5) . . . . ?
C2_26 C3_26 C4_26 C5_26 -176.1(3) . . . . ?
O1_27 C2_27 C3_27 C4_27 -7.1(5) . . . . ?
C1_27 C2_27 C3_27 C4_27 171.0(3) . . . . ?
C2_27 C3_27 C4_27 O2_27 6.8(5) . . . . ?
C2_27 C3_27 C4_27 C5_27 -170.6(3) . . . . ?
O1_28 C2_28 C3_28 C4_28 11.5(5) . . . . ?
C1_28 C2_28 C3_28 C4_28 -166.9(3) . . . . ?
C2_28 C3_28 C4_28 O2_28 -3.5(5) . . . . ?
C2_28 C3_28 C4_28 C5_28 175.3(3) . . . . ?
O1_29 C2_29 C3_29 C4_29 5.7(6) . . . . ?
C1_29 C2_29 C3_29 C4_29 -173.0(3) . . . . ?
C2_29 C3_29 C4_29 O2_29 -11.5(5) . . . . ?
C2_29 C3_29 C4_29 C5_29 166.5(3) . . . . ?
O1_30 C2_30 C3_30 C4_30 -11.0(6) . . . . ?
C1_30 C2_30 C3_30 C4_30 168.1(4) . . . . ?
C2_30 C3_30 C4_30 O2_30 8.0(6) . . . . ?
C2_30 C3_30 C4_30 C5_30 -171.1(4) . . . . ?
O1_31 C2_31 C3_31 C4_31 0.7(6) . . . . ?
C1_31 C2_31 C3_31 C4_31 -178.2(4) . . . . ?
C2_31 C3_31 C4_31 O2_31 -1.7(6) . . . . ?
C2_31 C3_31 C4_31 C5_31 177.5(4) . . . . ?
O1_32 C2_32 C3_32 C4_32 0.7(6) . . . . ?
C1_32 C2_32 C3_32 C4_32 -178.8(4) . . . . ?
C2_32 C3_32 C4_32 O2_32 -8.7(6) . . . . ?
C2_32 C3_32 C4_32 C5_32 172.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.046 0.138 0.350 105.9 27.3 ?
2 -0.046 0.862 0.650 105.9 26.1 ?
3 0.175 0.475 0.176 21.5 0.0 ?
4 0.331 0.653 0.894 65.7 18.0 ?
5 0.669 0.347 0.106 65.7 17.7 ?
6 0.825 0.525 0.824 21.5 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
