#------------------------------------------------------------------------------
#$Date: 2022-02-11 04:12:17 +0200 (Fri, 11 Feb 2022) $
#$Revision: 272914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244387
loop_
_publ_author_name
'Dais, Tyson N.'
'Takano, Rina'
'Ishida, Takayuki'
'Plieger, Paul G.'
_publ_section_title
;
 Lanthanide induced variability in localised CoII geometries of four
 triangular L3Co3IILnIII complexes
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4828
_journal_page_last               4835
_journal_paper_doi               10.1039/D1RA08797E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C36 H30 Co3 La N2 O24, H2 O, N O3'
_chemical_formula_sum            'C42 H47 Co3 La N3 O29.5'
_chemical_formula_weight         1381.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.324(7)
_cell_angle_beta                 108.261(8)
_cell_angle_gamma                90.444(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2888(8)
_cell_length_b                   15.4555(13)
_cell_length_c                   16.0338(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      73.20
_cell_measurement_theta_min      2.86
_cell_volume                     2416.3(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      102.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34920
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.865
_exptl_absorpt_coefficient_mu    15.544
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.6581.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00234(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0982P)²+27.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5934
_reflns_number_total             8664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08797e2.cif
_cod_data_source_block           tnd525a8
_cod_original_formula_sum        'C42 H47 Co3 La N3 O29.50'
_cod_database_code               7244387
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.575
_shelx_estimated_absorpt_t_min   0.220
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N30B-O31B \\sim N30B-O32B \\sim N30B-O33B
 with sigma of 0.02
 O31B-O32B \\sim O32B-O33B \\sim O33B-O31B
 with sigma of 0.04
3. Restrained planarity
 N30B, O31B, O32B, O33B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N30B \\sim O31B \\sim O32B \\sim O33B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N30B) \\sim Ueq, Uanis(O31B) \\sim Ueq, Uanis(O32B) \\sim Ueq,
Uanis(O33B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N30A) \\sim Ueq, Uanis(O31A) \\sim Ueq, Uanis(O32A) \\sim Ueq,
Uanis(O33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N30B, O31B, O32B, O33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N30A)=Sof(O31A)=Sof(O32A)=Sof(O33A)=1-FVAR(1)
 Sof(N30B)=Sof(O31B)=Sof(O32B)=Sof(O33B)=FVAR(1)
7.a Free rotating group:
 O25(H25A,H25B), N30B(O31B,O32B,O33B)
7.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O18(H18A,
 H18B), O17(H17A,H17B)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C52(H52), C9(H9), C31(H31), C10(H10), C46(H46), C11(H11),
 C27(H27), C6(H6), C47(H47), C29(H29), C49(H49), C48(H48), C51(H51), C32(H32),
 C28(H28), C26(H26)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.44330(6) 0.24282(4) 0.80807(4) 0.0289(2) Uani 1 1 d . . . . .
Co2 Co 0.56029(16) 0.24409(11) 1.05142(11) 0.0280(4) Uani 1 1 d . . . . .
Co3 Co 0.13544(17) 0.37195(12) 0.70547(11) 0.0338(5) Uani 1 1 d . . . . .
Co4 Co 0.6767(2) 0.17292(14) 0.68543(13) 0.0472(6) Uani 1 1 d . . . . .
O11 O 0.6459(6) 0.2397(5) 0.9544(5) 0.0271(16) Uani 1 1 d . . . . .
O12 O 0.7484(8) 0.2479(5) 1.1422(5) 0.0355(18) Uani 1 1 d . . . . .
O5 O 0.0931(7) 0.4449(5) 0.6007(5) 0.0377(19) Uani 1 1 d . . . . .
O1 O 0.4580(6) 0.2391(5) 1.1405(4) 0.0279(16) Uani 1 1 d . . . . .
O6 O 0.3071(7) 0.3337(5) 0.6816(5) 0.0326(17) Uani 1 1 d . . . . .
O13 O 0.5689(7) 0.1046(5) 1.0456(5) 0.0354(18) Uani 1 1 d . . . . .
H13A H 0.519319 0.082921 0.992713 0.053 Uiso 1 1 d R U . . .
H13B H 0.528165 0.083091 1.081141 0.053 Uiso 1 1 d R U . . .
O2 O 0.3820(7) 0.2471(5) 0.9527(5) 0.0295(16) Uani 1 1 d . . . . .
O7 O 0.5083(7) 0.2443(5) 0.6661(5) 0.0345(18) Uani 1 1 d . . . . .
O14 O 0.5606(7) 0.3851(5) 1.0639(5) 0.0373(19) Uani 1 1 d . . . . .
H14A H 0.538035 0.408972 1.009506 0.056 Uiso 1 1 d R U . . .
H14B H 0.492401 0.406413 1.085459 0.056 Uiso 1 1 d R U . . .
O23 O 0.6051(7) 0.3798(5) 0.8017(5) 0.0335(18) Uani 1 1 d . . . . .
O24 O 0.6154(7) 0.5076(5) 0.8695(5) 0.0348(18) Uani 1 1 d . . . . .
O15 O 0.0285(7) 0.2601(6) 0.6248(6) 0.045(2) Uani 1 1 d . . . . .
H15A H -0.011022 0.268372 0.565531 0.067 Uiso 1 1 d R U . . .
H15B H -0.047215 0.243883 0.640121 0.067 Uiso 1 1 d R U . . .
O22 O 0.4746(7) 0.4048(5) 0.8825(5) 0.0317(17) Uani 1 1 d . . . . .
O16 O 0.2260(8) 0.4826(6) 0.7827(6) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.191741 0.531080 0.756484 0.074 Uiso 1 1 d R U . . .
H16B H 0.315107 0.487244 0.787523 0.074 Uiso 1 1 d R U . . .
O3 O 0.2124(7) 0.3026(5) 0.8143(5) 0.0341(18) Uani 1 1 d . . . . .
O20 O 0.4817(9) 0.0777(6) 0.7393(6) 0.050(2) Uani 1 1 d . . . . .
O4 O -0.0383(8) 0.3854(6) 0.7376(5) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.6932(7) 0.1974(5) 0.8112(5) 0.0365(18) Uani 1 1 d . . . . .
O19 O 0.4475(9) 0.0872(5) 0.8661(5) 0.046(2) Uani 1 1 d . . . . .
O8 O 0.7419(8) 0.2527(5) 0.6137(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.5668(9) 0.4343(7) 0.8523(6) 0.032(2) Uani 1 1 d . . . . .
O21 O 0.4720(9) -0.0398(5) 0.8070(5) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.7653(10) 0.2020(7) 0.9636(7) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.0278(10) 0.3661(7) 0.9741(7) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.1076(10) 0.4260(7) 1.0612(7) 0.028(2) Uani 1 1 d . . . . .
H7 H -0.188893 0.452911 1.063999 0.034 Uiso 1 1 calc R U . . .
C00U C 0.1262(10) 0.3401(7) 1.0507(7) 0.030(2) Uani 1 1 d . . . . .
N1 N 0.4666(10) 0.0402(7) 0.8041(7) 0.041(2) Uani 1 1 d . . . . .
C50 C 1.0137(10) 0.1196(7) 0.9659(7) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.2487(10) 0.2956(7) 1.0461(7) 0.031(3) Uani 1 1 d . . . . .
O18 O 0.2343(9) 0.1515(7) 0.7112(8) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.146500 0.176021 0.709900 0.112 Uiso 1 1 d R U . . .
H18B H 0.225011 0.094981 0.733020 0.112 Uiso 1 1 d R U . . .
C44 C 0.8616(10) 0.1863(7) 1.0440(7) 0.031(2) Uani 1 1 d . . . . .
C8 C -0.0079(11) 0.4034(8) 1.1402(8) 0.035(3) Uani 1 1 d . . . . .
H8 H -0.018903 0.416057 1.196241 0.042 Uiso 1 1 calc R U . . .
C52 C 0.8520(11) 0.2201(7) 1.1281(8) 0.034(3) Uani 1 1 d . . . . .
H52 H 0.933301 0.220859 1.177003 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1046(11) 0.3624(7) 1.1311(7) 0.032(3) Uani 1 1 d . . . . .
H9 H 0.173286 0.347977 1.183249 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1617(11) 0.4508(8) 0.5480(8) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.132926 0.492972 0.505616 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0529(10) 0.3511(7) 0.8886(7) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.2742(11) 0.2852(7) 0.9649(7) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.5310(11) 0.3249(7) 0.5468(7) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.2771(11) 0.4018(8) 0.5448(7) 0.034(3) Uani 1 1 d . . . . .
C10 C 0.3387(11) 0.2626(7) 1.1260(8) 0.032(3) Uani 1 1 d . . . . .
H10 H 0.301517 0.258356 1.172913 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4640(10) 0.3029(7) 0.6084(7) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.4600(11) 0.3786(7) 0.4752(7) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.3339(11) 0.4132(7) 0.4737(7) 0.031(2) Uani 1 1 d . . . . .
O9 O 0.8739(11) 0.1322(8) 0.7267(6) 0.076(4) Uani 1 1 d . . . . .
O25 O 0.2504(18) 0.6344(9) 0.7169(9) 0.095(4) Uani 1 1 d G . . . .
H25A H 0.187366 0.623005 0.666602 0.142 Uiso 1 1 d G U . . .
H25B H 0.323038 0.610054 0.710715 0.142 Uiso 1 1 d G U . . .
C46 C 1.0825(11) 0.1140(7) 1.1250(7) 0.034(3) Uani 1 1 d . . . . .
H46 H 1.064835 0.126477 1.179055 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0517(11) 0.3745(8) 0.8110(8) 0.038(3) Uani 1 1 d . . . . .
H11 H -0.140530 0.382560 0.815959 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1764(10) 0.3154(7) 0.8851(7) 0.025(2) Uani 1 1 d . . . . .
C45 C 0.9876(10) 0.1415(7) 1.0445(7) 0.031(3) Uani 1 1 d . . . . .
C27 C 0.4446(11) 0.4377(8) 0.3364(7) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.481659 0.444969 0.289878 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0883(11) 0.4096(7) 0.9810(8) 0.035(3) Uani 1 1 d . . . . .
H6 H -0.154315 0.427772 0.929379 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3421(11) 0.3474(7) 0.6127(7) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.7915(11) 0.1778(7) 0.8815(7) 0.031(2) Uani 1 1 d . . . . .
C47 C 1.1959(11) 0.0708(7) 1.1249(7) 0.033(3) Uani 1 1 d . . . . .
H47 H 1.258831 0.055648 1.179057 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2657(11) 0.4605(8) 0.4006(7) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.179154 0.483766 0.397354 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9148(11) 0.1420(8) 0.8832(8) 0.036(3) Uani 1 1 d . . . . .
C49 C 1.1332(11) 0.0733(8) 0.9678(9) 0.039(3) Uani 1 1 d . . . . .
H49 H 1.153144 0.059092 0.914743 0.046 Uiso 1 1 calc R U . . .
C48 C 1.2215(11) 0.0486(8) 1.0481(8) 0.040(3) Uani 1 1 d . . . . .
H48 H 1.299914 0.016110 1.049154 0.047 Uiso 1 1 calc R U . . .
C51 C 0.9509(14) 0.1262(9) 0.8039(9) 0.054(4) Uani 1 1 d . . . . .
H51 H 1.042219 0.109618 0.810812 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6685(12) 0.3055(8) 0.5603(8) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.712950 0.334805 0.525896 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3194(12) 0.4743(9) 0.3339(8) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.272163 0.508200 0.286698 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5129(11) 0.3916(8) 0.4064(8) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.598589 0.367742 0.408328 0.048 Uiso 1 1 calc R U . . .
O17 O 0.6056(12) 0.0777(8) 0.6001(9) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.649394 0.018884 0.591976 0.137 Uiso 1 1 d R U . . .
H17B H 0.512967 0.070140 0.549342 0.137 Uiso 1 1 d R U . . .
N30B N -0.0197(15) 0.2787(9) 0.4163(8) 0.059(7) Uani 0.53(2) 1 d DG U P A 1
O31B O 0.053(2) 0.2327(13) 0.4739(11) 0.072(6) Uani 0.53(2) 1 d DG U P A 1
O32B O -0.002(2) 0.2796(16) 0.3434(10) 0.093(8) Uani 0.53(2) 1 d DG U P A 1
O33B O -0.111(2) 0.3234(14) 0.4321(12) 0.083(7) Uani 0.53(2) 1 d DG U P A 1
N30A N 0.070(4) 0.244(2) 0.415(2) 0.084(10) Uani 0.47(2) 1 d . U P A 2
O31A O 0.157(3) 0.197(2) 0.464(2) 0.111(12) Uani 0.47(2) 1 d . U P A 2
O32A O 0.072(3) 0.239(2) 0.3330(14) 0.082(9) Uani 0.47(2) 1 d . U P A 2
O33A O -0.010(3) 0.2964(19) 0.4357(17) 0.075(9) Uani 0.47(2) 1 d . U P A 2
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'
Co Co -2.3653 3.6143 '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 -1.4094 9.0376 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 La1 O23 76.5(2) . . ?
O11 La1 O22 73.8(2) . . ?
O11 La1 O20 96.5(2) . . ?
O11 La1 O10 57.8(2) . . ?
O11 La1 O19 72.0(2) . . ?
O6 La1 O11 146.7(2) . . ?
O6 La1 O2 119.6(2) . . ?
O6 La1 O23 72.3(2) . . ?
O6 La1 O22 76.6(2) . . ?
O6 La1 O3 62.3(2) . . ?
O6 La1 O20 109.3(2) . . ?
O6 La1 O10 117.5(2) . . ?
O6 La1 O19 141.3(3) . . ?
O6 La1 O18 71.5(3) . . ?
O2 La1 O11 62.9(2) . . ?
O2 La1 O23 112.2(2) . . ?
O2 La1 O22 69.7(2) . . ?
O2 La1 O3 59.2(2) . . ?
O2 La1 O20 115.7(2) . . ?
O2 La1 O10 118.9(2) . . ?
O2 La1 O19 69.0(2) . . ?
O7 La1 O11 116.3(2) . . ?
O7 La1 O6 59.9(2) . . ?
O7 La1 O2 177.8(2) . . ?
O7 La1 O23 65.6(2) . . ?
O7 La1 O22 108.2(2) . . ?
O7 La1 O3 120.7(2) . . ?
O7 La1 O20 66.2(2) . . ?
O7 La1 O10 60.8(2) . . ?
O7 La1 O19 112.9(3) . . ?
O7 La1 O18 84.1(3) . . ?
O23 La1 O20 120.9(2) . . ?
O22 La1 O23 47.2(2) . . ?
O22 La1 O20 165.6(2) . . ?
O3 La1 O11 118.6(2) . . ?
O3 La1 O23 107.6(2) . . ?
O3 La1 O22 68.8(2) . . ?
O3 La1 O20 125.6(3) . . ?
O3 La1 O10 173.8(2) . . ?
O3 La1 O19 103.8(3) . . ?
O10 La1 O23 67.1(2) . . ?
O10 La1 O22 105.0(2) . . ?
O10 La1 O20 60.6(2) . . ?
O19 La1 O23 143.2(2) . . ?
O19 La1 O22 134.9(2) . . ?
O19 La1 O20 46.9(2) . . ?
O19 La1 O10 80.2(3) . . ?
O18 La1 O11 141.4(3) . . ?
O18 La1 O2 97.7(3) . . ?
O18 La1 O23 141.1(3) . . ?
O18 La1 O22 133.4(3) . . ?
O18 La1 O3 66.6(3) . . ?
O18 La1 O20 60.5(3) . . ?
O18 La1 O10 119.5(3) . . ?
O18 La1 O19 69.9(3) . . ?
O11 Co2 O12 90.1(3) . . ?
O11 Co2 O1 173.6(3) . . ?
O11 Co2 O13 86.5(3) . . ?
O11 Co2 O2 84.6(3) . . ?
O11 Co2 O14 94.3(3) . . ?
O12 Co2 O1 94.8(3) . . ?
O12 Co2 O13 88.2(3) . . ?
O12 Co2 O14 88.9(3) . . ?
O1 Co2 O13 89.6(3) . . ?
O1 Co2 O14 89.8(3) . . ?
O13 Co2 O14 176.9(3) . . ?
O2 Co2 O12 173.8(3) . . ?
O2 Co2 O1 90.7(3) . . ?
O2 Co2 O13 94.7(3) . . ?
O2 Co2 O14 88.3(3) . . ?
O5 Co3 O15 91.7(3) . . ?
O5 Co3 O16 87.5(4) . . ?
O5 Co3 O3 170.3(3) . . ?
O5 Co3 O4 100.2(3) . . ?
O6 Co3 O5 89.5(3) . . ?
O6 Co3 O15 88.8(3) . . ?
O6 Co3 O16 94.8(3) . . ?
O6 Co3 O3 82.3(3) . . ?
O6 Co3 O4 168.2(3) . . ?
O16 Co3 O15 176.3(3) . . ?
O3 Co3 O15 93.3(3) . . ?
O3 Co3 O16 88.0(3) . . ?
O4 Co3 O15 84.2(3) . . ?
O4 Co3 O16 92.4(3) . . ?
O4 Co3 O3 88.5(3) . . ?
O7 Co4 O9 163.3(5) . . ?
O10 Co4 O7 82.9(3) . . ?
O10 Co4 O9 87.5(3) . . ?
O8 Co4 O7 88.5(3) . . ?
O8 Co4 O10 124.4(4) . . ?
O8 Co4 O9 85.6(4) . . ?
O17 Co4 O7 100.4(4) . . ?
O17 Co4 O10 135.1(4) . . ?
O17 Co4 O8 100.5(4) . . ?
O17 Co4 O9 96.1(5) . . ?
Co2 O11 La1 105.9(2) . . ?
C43 O11 La1 125.6(6) . . ?
C43 O11 Co2 121.6(6) . . ?
C52 O12 Co2 124.3(8) . . ?
C31 O5 Co3 126.9(7) . . ?
C10 O1 Co2 123.3(7) . . ?
Co3 O6 La1 108.5(3) . . ?
C22 O6 La1 124.6(6) . . ?
C22 O6 Co3 126.8(7) . . ?
Co2 O13 H13A 109.9 . . ?
Co2 O13 H13B 110.3 . . ?
H13A O13 H13B 103.7 . . ?
Co2 O2 La1 106.6(3) . . ?
C2 O2 La1 125.0(6) . . ?
C2 O2 Co2 121.1(7) . . ?
Co4 O7 La1 106.4(3) . . ?
C23 O7 La1 122.4(6) . . ?
C23 O7 Co4 127.9(7) . . ?
Co2 O14 H14A 111.9 . . ?
Co2 O14 H14B 113.0 . . ?
H14A O14 H14B 101.5 . . ?
N2 O23 La1 98.4(6) . . ?
Co3 O15 H15A 115.8 . . ?
Co3 O15 H15B 111.5 . . ?
H15A O15 H15B 101.1 . . ?
N2 O22 La1 99.8(6) . . ?
Co3 O16 H16A 111.3 . . ?
Co3 O16 H16B 111.0 . . ?
H16A O16 H16B 102.8 . . ?
Co3 O3 La1 106.9(3) . . ?
C3 O3 La1 125.9(6) . . ?
C3 O3 Co3 122.7(6) . . ?
N1 O20 La1 93.3(7) . . ?
C11 O4 Co3 126.2(7) . . ?
Co4 O10 La1 104.1(3) . . ?
C42 O10 La1 125.1(6) . . ?
C42 O10 Co4 129.1(7) . . ?
N1 O19 La1 102.0(6) . . ?
C32 O8 Co4 126.3(8) . . ?
O24 N2 O23 121.7(8) . . ?
O24 N2 O22 123.7(9) . . ?
O22 N2 O23 114.6(9) . . ?
O11 C43 C44 124.7(9) . . ?
O11 C43 C42 114.8(9) . . ?
C44 C43 C42 120.5(9) . . ?
C00U C5 C4 119.0(9) . . ?
C6 C5 C00U 119.4(10) . . ?
C6 C5 C4 121.5(10) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(10) . . ?
C5 C00U C1 120.9(10) . . ?
C9 C00U C5 117.2(9) . . ?
C9 C00U C1 121.8(10) . . ?
O19 N1 O20 117.7(10) . . ?
O21 N1 O20 121.2(10) . . ?
O21 N1 O19 121.1(10) . . ?
C45 C50 C41 119.0(9) . . ?
C45 C50 C49 119.4(10) . . ?
C49 C50 C41 121.5(11) . . ?
C2 C1 C00U 119.3(9) . . ?
C2 C1 C10 122.5(10) . . ?
C10 C1 C00U 118.2(10) . . ?
La1 O18 H18A 113.8 . . ?
La1 O18 H18B 113.9 . . ?
H18A O18 H18B 100.1 . . ?
C43 C44 C52 123.4(10) . . ?
C43 C44 C45 119.0(10) . . ?
C52 C44 C45 117.3(9) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.3(10) . . ?
C9 C8 H8 121.8 . . ?
O12 C52 C44 126.2(11) . . ?
O12 C52 H52 116.9 . . ?
C44 C52 H52 116.9 . . ?
C00U C9 H9 117.5 . . ?
C8 C9 C00U 124.9(11) . . ?
C8 C9 H9 117.5 . . ?
O5 C31 H31 116.1 . . ?
O5 C31 C21 127.8(11) . . ?
C21 C31 H31 116.1 . . ?
C11 C4 C5 117.9(9) . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 C11 122.0(10) . . ?
O2 C2 C1 124.9(9) . . ?
O2 C2 C3 114.6(9) . . ?
C1 C2 C3 120.4(9) . . ?
C23 C24 C25 118.8(9) . . ?
C32 C24 C23 121.0(10) . . ?
C32 C24 C25 119.7(10) . . ?
C31 C21 C30 119.1(9) . . ?
C22 C21 C31 120.9(10) . . ?
C22 C21 C30 119.9(10) . . ?
O1 C10 C1 127.9(10) . . ?
O1 C10 H10 116.0 . . ?
C1 C10 H10 116.0 . . ?
O7 C23 C24 123.5(9) . . ?
O7 C23 C22 115.5(9) . . ?
C24 C23 C22 121.0(9) . . ?
C30 C25 C24 119.1(10) . . ?
C26 C25 C24 120.7(10) . . ?
C26 C25 C30 120.1(10) . . ?
C25 C30 C21 121.4(10) . . ?
C25 C30 C29 116.9(10) . . ?
C29 C30 C21 121.7(10) . . ?
C51 O9 Co4 128.4(8) . . ?
H25A O25 H25B 104.5 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C45 121.2(11) . . ?
O4 C11 C4 126.8(10) . . ?
O4 C11 H11 116.6 . . ?
C4 C11 H11 116.6 . . ?
O3 C3 C4 125.6(9) . . ?
O3 C3 C2 114.5(8) . . ?
C4 C3 C2 119.8(9) . . ?
C50 C45 C44 120.5(10) . . ?
C50 C45 C46 118.0(9) . . ?
C46 C45 C44 121.4(10) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(11) . . ?
C7 C6 H6 119.6 . . ?
O6 C22 C21 126.9(10) . . ?
O6 C22 C23 114.6(9) . . ?
C21 C22 C23 118.4(9) . . ?
O10 C42 C43 113.9(9) . . ?
O10 C42 C41 126.1(10) . . ?
C41 C42 C43 119.8(10) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(11) . . ?
C48 C47 H47 119.5 . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.7(10) . . ?
C28 C29 H29 118.7 . . ?
C42 C41 C50 120.8(10) . . ?
C42 C41 C51 121.5(10) . . ?
C51 C41 C50 117.7(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(12) . . ?
C48 C49 H49 120.1 . . ?
C47 C48 C49 120.6(11) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
O9 C51 C41 126.5(11) . . ?
O9 C51 H51 116.8 . . ?
C41 C51 H51 116.8 . . ?
O8 C32 C24 127.8(12) . . ?
O8 C32 H32 116.1 . . ?
C24 C32 H32 116.1 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(11) . . ?
C29 C28 H28 120.4 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
Co4 O17 H17A 129.5 . . ?
Co4 O17 H17B 130.4 . . ?
H17A O17 H17B 100.2 . . ?
O32B N30B O31B 120.0 . . ?
O32B N30B O33B 120.0 . . ?
O33B N30B O31B 120.1 . . ?
O31A N30A O32A 113(4) . . ?
O31A N30A O33A 128(4) . . ?
O33A N30A O32A 119(3) . . ?
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 O11 2.608(7) . ?
La1 O6 2.575(7) . ?
La1 O2 2.584(7) . ?
La1 O7 2.568(7) . ?
La1 O23 2.709(8) . ?
La1 O22 2.682(8) . ?
La1 O3 2.584(7) . ?
La1 O20 2.801(10) . ?
La1 O10 2.656(7) . ?
La1 O19 2.624(8) . ?
La1 O18 2.575(9) . ?
Co2 O11 2.011(7) . ?
Co2 O12 2.022(8) . ?
Co2 O1 2.026(7) . ?
Co2 O13 2.156(8) . ?
Co2 O2 2.016(7) . ?
Co2 O14 2.177(8) . ?
Co3 O5 2.013(8) . ?
Co3 O6 2.008(7) . ?
Co3 O15 2.166(9) . ?
Co3 O16 2.081(9) . ?
Co3 O3 2.045(7) . ?
Co3 O4 2.018(8) . ?
Co4 O7 2.012(7) . ?
Co4 O10 1.983(8) . ?
Co4 O8 1.983(9) . ?
Co4 O9 2.044(9) . ?
Co4 O17 1.922(13) . ?
O11 C43 1.334(11) . ?
O12 C52 1.232(12) . ?
O5 C31 1.266(13) . ?
O1 C10 1.237(12) . ?
O6 C22 1.291(12) . ?
O13 H13A 0.8856 . ?
O13 H13B 0.8844 . ?
O2 C2 1.323(12) . ?
O7 C23 1.313(12) . ?
O14 H14A 0.9280 . ?
O14 H14B 0.9288 . ?
O23 N2 1.285(11) . ?
O24 N2 1.215(11) . ?
O15 H15A 0.9264 . ?
O15 H15B 0.9236 . ?
O22 N2 1.283(11) . ?
O16 H16A 0.9001 . ?
O16 H16B 0.8979 . ?
O3 C3 1.307(12) . ?
O20 N1 1.268(12) . ?
O4 C11 1.248(13) . ?
O10 C42 1.310(13) . ?
O19 N1 1.264(12) . ?
O8 C32 1.286(13) . ?
O21 N1 1.241(12) . ?
C43 C44 1.393(14) . ?
C43 C42 1.453(15) . ?
C5 C00U 1.407(15) . ?
C5 C4 1.477(15) . ?
C5 C6 1.406(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(15) . ?
C7 C6 1.371(15) . ?
C00U C1 1.461(14) . ?
C00U C9 1.399(15) . ?
C50 C45 1.392(15) . ?
C50 C41 1.459(15) . ?
C50 C49 1.420(15) . ?
C1 C2 1.407(15) . ?
C1 C10 1.448(15) . ?
O18 H18A 0.9774 . ?
O18 H18B 0.9749 . ?
C44 C52 1.450(16) . ?
C44 C45 1.473(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(15) . ?
C52 H52 0.9500 . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C31 C21 1.426(16) . ?
C4 C11 1.435(15) . ?
C4 C3 1.405(14) . ?
C2 C3 1.461(14) . ?
C24 C23 1.425(15) . ?
C24 C25 1.460(15) . ?
C24 C32 1.401(16) . ?
C21 C30 1.452(15) . ?
C21 C22 1.415(15) . ?
C10 H10 0.9500 . ?
C23 C22 1.453(15) . ?
C25 C30 1.401(15) . ?
C25 C26 1.398(15) . ?
C30 C29 1.412(15) . ?
O9 C51 1.251(16) . ?
O25 H25A 0.8694 . ?
O25 H25B 0.8697 . ?
C46 H46 0.9500 . ?
C46 C45 1.442(15) . ?
C46 C47 1.349(15) . ?
C11 H11 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.401(16) . ?
C27 C26 1.367(15) . ?
C6 H6 0.9500 . ?
C42 C41 1.381(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(15) . ?
C41 C51 1.440(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.399(17) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
O17 H17A 1.0372 . ?
O17 H17B 1.0422 . ?
N30B O31B 1.2527 . ?
N30B O32B 1.2409 . ?
N30B O33B 1.2507 . ?
N30A O31A 1.26(4) . ?
N30A O32A 1.31(4) . ?
N30A O33A 1.27(4) . ?
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 O11 C43 C44 -167.0(8) . . . . ?
La1 O11 C43 C42 13.5(12) . . . . ?
La1 O6 C22 C21 -174.8(9) . . . . ?
La1 O6 C22 C23 3.2(14) . . . . ?
La1 O2 C2 C1 -172.8(8) . . . . ?
La1 O2 C2 C3 8.8(12) . . . . ?
La1 O7 C23 C24 157.5(8) . . . . ?
La1 O7 C23 C22 -20.5(13) . . . . ?
La1 O23 N2 O24 179.5(8) . . . . ?
La1 O23 N2 O22 -0.5(8) . . . . ?
La1 O22 N2 O23 0.5(8) . . . . ?
La1 O22 N2 O24 -179.5(8) . . . . ?
La1 O3 C3 C4 177.3(8) . . . . ?
La1 O3 C3 C2 -5.6(12) . . . . ?
La1 O20 N1 O19 -2.0(10) . . . . ?
La1 O20 N1 O21 178.8(9) . . . . ?
La1 O10 C42 C43 -13.8(13) . . . . ?
La1 O10 C42 C41 169.9(9) . . . . ?
La1 O19 N1 O20 2.2(11) . . . . ?
La1 O19 N1 O21 -178.6(8) . . . . ?
Co2 O11 C43 C44 -20.4(13) . . . . ?
Co2 O11 C43 C42 160.1(7) . . . . ?
Co2 O12 C52 C44 5.2(16) . . . . ?
Co2 O1 C10 C1 1.1(16) . . . . ?
Co2 O2 C2 C1 -26.6(14) . . . . ?
Co2 O2 C2 C3 155.0(7) . . . . ?
Co3 O5 C31 C21 6.5(19) . . . . ?
Co3 O6 C22 C21 9.2(17) . . . . ?
Co3 O6 C22 C23 -172.7(7) . . . . ?
Co3 O3 C3 C4 24.5(14) . . . . ?
Co3 O3 C3 C2 -158.4(7) . . . . ?
Co3 O4 C11 C4 0.7(19) . . . . ?
Co4 O7 C23 C24 1.0(16) . . . . ?
Co4 O7 C23 C22 -177.0(7) . . . . ?
Co4 O10 C42 C43 -176.7(7) . . . . ?
Co4 O10 C42 C41 6.9(17) . . . . ?
Co4 O8 C32 C24 6.7(18) . . . . ?
Co4 O9 C51 C41 4(2) . . . . ?
O11 C43 C44 C52 -9.0(17) . . . . ?
O11 C43 C44 C45 178.0(9) . . . . ?
O11 C43 C42 O10 0.4(13) . . . . ?
O11 C43 C42 C41 177.0(10) . . . . ?
O5 C31 C21 C30 174.4(12) . . . . ?
O5 C31 C21 C22 -10(2) . . . . ?
O2 C2 C3 O3 -2.0(13) . . . . ?
O2 C2 C3 C4 175.3(9) . . . . ?
O7 C23 C22 O6 10.9(15) . . . . ?
O7 C23 C22 C21 -170.8(10) . . . . ?
O10 C42 C41 C50 -177.3(10) . . . . ?
O10 C42 C41 C51 3.2(19) . . . . ?
C43 C44 C52 O12 18.1(18) . . . . ?
C43 C44 C45 C50 3.6(16) . . . . ?
C43 C44 C45 C46 -172.2(10) . . . . ?
C43 C42 C41 C50 6.6(17) . . . . ?
C43 C42 C41 C51 -172.9(11) . . . . ?
C5 C00U C1 C2 5.4(16) . . . . ?
C5 C00U C1 C10 -173.6(10) . . . . ?
C5 C00U C9 C8 3.6(17) . . . . ?
C5 C4 C11 O4 162.5(12) . . . . ?
C5 C4 C3 O3 -177.0(10) . . . . ?
C5 C4 C3 C2 6.1(16) . . . . ?
C7 C8 C9 C00U -1.4(17) . . . . ?
C00U C5 C4 C11 177.2(10) . . . . ?
C00U C5 C4 C3 -3.2(15) . . . . ?
C00U C5 C6 C7 -0.7(16) . . . . ?
C00U C1 C2 O2 179.2(10) . . . . ?
C00U C1 C2 C3 -2.4(16) . . . . ?
C00U C1 C10 O1 -164.3(11) . . . . ?
C50 C41 C51 O9 171.5(14) . . . . ?
C50 C49 C48 C47 -1.9(17) . . . . ?
C1 C00U C9 C8 -179.5(11) . . . . ?
C1 C2 C3 O3 179.5(9) . . . . ?
C1 C2 C3 C4 -3.3(16) . . . . ?
C44 C43 C42 O10 -179.1(10) . . . . ?
C44 C43 C42 C41 -2.5(16) . . . . ?
C8 C7 C6 C5 3.0(17) . . . . ?
C52 C44 C45 C50 -169.7(10) . . . . ?
C52 C44 C45 C46 14.4(16) . . . . ?
C9 C00U C1 C2 -171.5(10) . . . . ?
C9 C00U C1 C10 9.5(16) . . . . ?
C31 C21 C30 C25 168.9(11) . . . . ?
C31 C21 C30 C29 -10.3(17) . . . . ?
C31 C21 C22 O6 1(2) . . . . ?
C31 C21 C22 C23 -176.5(11) . . . . ?
C4 C5 C00U C1 -2.5(15) . . . . ?
C4 C5 C00U C9 174.5(10) . . . . ?
C4 C5 C6 C7 -177.5(10) . . . . ?
C2 C1 C10 O1 16.7(18) . . . . ?
C24 C23 C22 O6 -167.1(10) . . . . ?
C24 C23 C22 C21 11.1(17) . . . . ?
C24 C25 C30 C21 4.3(17) . . . . ?
C24 C25 C30 C29 -176.5(10) . . . . ?
C24 C25 C26 C27 176.5(11) . . . . ?
C21 C30 C29 C28 178.0(12) . . . . ?
C10 C1 C2 O2 -1.9(17) . . . . ?
C10 C1 C2 C3 176.5(10) . . . . ?
C23 C24 C25 C30 5.7(16) . . . . ?
C23 C24 C25 C26 -170.8(11) . . . . ?
C23 C24 C32 O8 16(2) . . . . ?
C25 C24 C23 O7 168.6(10) . . . . ?
C25 C24 C23 C22 -13.5(16) . . . . ?
C25 C24 C32 O8 -172.3(11) . . . . ?
C25 C30 C29 C28 -1.2(18) . . . . ?
C30 C21 C22 O6 177.0(11) . . . . ?
C30 C21 C22 C23 -1.0(17) . . . . ?
C30 C25 C26 C27 0.0(19) . . . . ?
C30 C29 C28 C27 2.2(19) . . . . ?
C46 C47 C48 C49 2.6(18) . . . . ?
C11 C4 C3 O3 2.6(18) . . . . ?
C11 C4 C3 C2 -174.3(10) . . . . ?
C3 C4 C11 O4 -17(2) . . . . ?
C45 C50 C41 C42 -5.4(17) . . . . ?
C45 C50 C41 C51 174.0(11) . . . . ?
C45 C50 C49 C48 1.4(16) . . . . ?
C45 C44 C52 O12 -168.9(11) . . . . ?
C45 C46 C47 C48 -2.8(18) . . . . ?
C6 C5 C00U C1 -179.4(10) . . . . ?
C6 C5 C00U C9 -2.4(15) . . . . ?
C6 C5 C4 C11 -6.0(16) . . . . ?
C6 C5 C4 C3 173.6(10) . . . . ?
C6 C7 C8 C9 -2.0(16) . . . . ?
C22 C21 C30 C25 -6.7(17) . . . . ?
C22 C21 C30 C29 174.1(11) . . . . ?
C42 C43 C44 C52 170.4(10) . . . . ?
C42 C43 C44 C45 -2.6(15) . . . . ?
C42 C41 C51 O9 -9(2) . . . . ?
C47 C46 C45 C50 2.2(17) . . . . ?
C47 C46 C45 C44 178.1(11) . . . . ?
C41 C50 C45 C44 0.3(16) . . . . ?
C41 C50 C45 C46 176.2(10) . . . . ?
C41 C50 C49 C48 -176.3(11) . . . . ?
C49 C50 C45 C44 -177.5(10) . . . . ?
C49 C50 C45 C46 -1.5(16) . . . . ?
C49 C50 C41 C42 172.2(11) . . . . ?
C49 C50 C41 C51 -8.3(17) . . . . ?
C32 C24 C23 O7 -19.6(17) . . . . ?
C32 C24 C23 C22 158.3(11) . . . . ?
C32 C24 C25 C30 -166.2(11) . . . . ?
C32 C24 C25 C26 17.2(17) . . . . ?
C28 C27 C26 C25 1(2) . . . . ?
C26 C25 C30 C21 -179.2(11) . . . . ?
C26 C25 C30 C29 0.1(17) . . . . ?
C26 C27 C28 C29 -2.1(19) . . . . ?
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 -0.967 0.000 0.500 383.1 126.6 '3 ether'
