#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:04:13 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177834 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037907.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_7037907
loop_
_publ_author_name
'Chen, Sheng-Chun'
'Dai, An-Qi'
'Huang, Kun-Lin'
'Zhang, Zhi-Hui'
'Cui, Ai-Jun'
'He, Ming-Yang'
'Chen, Qun'
_publ_section_title
;
 Assembly of 1D, 2D and 3D lanthanum(iii) coordination polymers with
 perchlorinated benzenedicarboxylates: positional isomeric effect,
 structural transformation and ring-opening polymerisation of glycolide.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3577
_journal_page_last               3589
_journal_paper_doi               10.1039/c5dt04687d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C27 H29 Cl6 La N3 O10'
_chemical_formula_weight         907.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-27 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.320(2)
_cell_angle_beta                 110.326(3)
_cell_angle_gamma                94.655(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2000(14)
_cell_length_b                   13.0205(17)
_cell_length_c                   14.0655(19)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.19
_cell_volume                     1731.3(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10693
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.557
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.6345
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6271
_reflns_number_total             6917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04687d2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7037901--7037908.cif.'
_cod_database_code               7037907
_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_min   0.639
_shelx_estimated_absorpt_t_max   0.658
_shelxl_version_number           2014/6
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 0.46332(2) 0.38440(2) 0.86699(2) 0.02177(7) Uani 1 1 d . . . . .
O1 O 0.3518(2) 0.49379(17) 0.98215(18) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.2178(3) 0.3537(2) 0.8885(2) 0.0419(6) Uani 1 1 d . . . . .
O3 O 0.5116(3) 0.28310(19) 1.0059(2) 0.0445(7) Uani 1 1 d . . . . .
O4 O 0.4993(4) 0.2418(2) 1.1517(2) 0.0573(9) Uani 1 1 d . . . . .
O5 O 0.2762(3) 0.3979(2) 0.7013(2) 0.0590(9) Uani 1 1 d . . . . .
O6 O 0.3745(3) 0.4721(3) 0.6034(3) 0.0650(10) Uani 1 1 d . . . . .
O7 O 0.4156(4) 0.2050(2) 0.7805(3) 0.0662(10) Uani 1 1 d D . . . .
O8 O 0.6740(3) 0.3571(3) 0.8298(3) 0.0577(8) Uani 1 1 d D . . . .
O9 O 0.5189(3) 0.55386(18) 0.8072(2) 0.0395(6) Uani 1 1 d D . . . .
H9A H 0.513(5) 0.6143(15) 0.827(3) 0.059 Uiso 1 1 d D U . . .
H9B H 0.494(5) 0.539(3) 0.7450(9) 0.059 Uiso 1 1 d D U . . .
C1 C 0.2360(3) 0.4354(2) 0.9468(3) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.1138(3) 0.4687(2) 0.9751(2) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.0429(3) 0.5482(2) 0.9305(2) 0.0258(6) Uani 1 1 d . . . . .
C4 C 0.0689(3) 0.4195(2) 1.0439(3) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.5048(4) 0.2204(2) 1.0662(3) 0.0348(8) Uani 1 1 d . . . . .
C6 C 0.5021(4) 0.1060(2) 1.0299(3) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.6256(4) 0.0641(3) 1.0398(3) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.6239(4) -0.0415(3) 1.0102(3) 0.0361(8) Uani 1 1 d . . . . .
C9 C 0.2733(4) 0.4442(3) 0.6268(3) 0.0419(9) Uani 1 1 d . . . . .
C10 C 0.1305(4) 0.4722(3) 0.5614(3) 0.0318(7) Uani 1 1 d . . . . .
C11 C 0.0317(4) 0.4002(3) 0.4874(3) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.0977(4) 0.5727(3) 0.5729(3) 0.0305(7) Uani 1 1 d . . . . .
Cl1 Cl 0.09319(10) 0.60457(7) 0.84067(8) 0.0409(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15229(10) 0.31760(7) 1.09687(8) 0.0436(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78327(13) 0.14436(9) 1.08875(11) 0.0653(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77867(13) -0.09219(9) 1.02235(12) 0.0663(3) Uani 1 1 d . . . . .
Cl5 Cl 0.07008(13) 0.27436(8) 0.47038(9) 0.0560(3) Uani 1 1 d . . . . .
Cl6 Cl 0.22140(10) 0.66481(7) 0.66308(7) 0.0403(2) Uani 1 1 d . . . . .
N2 N 0.8322(6) 0.2962(5) 0.7650(5) 0.0530(16) Uani 0.681(6) 1 d D U P A 1
C18 C 0.7389(16) 0.3528(11) 0.7721(11) 0.048(2) Uani 0.681(6) 1 d D U P A 1
C19 C 0.7209(12) 0.4280(9) 0.6975(9) 0.067(3) Uani 0.681(6) 1 d D U P A 1
H19A H 0.7439 0.4984 0.7325 0.080 Uiso 0.681(6) 1 calc R U P A 1
H19B H 0.6241 0.4196 0.6503 0.080 Uiso 0.681(6) 1 calc R U P A 1
C20 C 0.8192(9) 0.4071(8) 0.6399(6) 0.074(2) Uani 0.681(6) 1 d D U P A 1
H20A H 0.8938 0.4643 0.6559 0.089 Uiso 0.681(6) 1 calc R U P A 1
H20B H 0.7684 0.3958 0.5666 0.089 Uiso 0.681(6) 1 calc R U P A 1
C21 C 0.8803(13) 0.3049(11) 0.6803(10) 0.075(3) Uani 0.681(6) 1 d D U P A 1
H21A H 0.8421 0.2451 0.6283 0.090 Uiso 0.681(6) 1 calc R U P A 1
H21B H 0.9823 0.3126 0.7030 0.090 Uiso 0.681(6) 1 calc R U P A 1
C22 C 0.8757(11) 0.2165(7) 0.8280(9) 0.084(3) Uani 0.681(6) 1 d D . P A 1
H22A H 0.8367 0.2215 0.8810 0.126 Uiso 0.681(6) 1 calc R U P A 1
H22B H 0.9767 0.2246 0.8581 0.126 Uiso 0.681(6) 1 calc R U P A 1
H22C H 0.8432 0.1498 0.7872 0.126 Uiso 0.681(6) 1 calc R U P A 1
N2B N 0.7881(12) 0.3635(8) 0.7086(9) 0.046(3) Uani 0.319(6) 1 d D U P A 2
C18B C 0.748(4) 0.335(3) 0.781(3) 0.057(4) Uani 0.319(6) 1 d D U P A 2
C19B C 0.811(2) 0.2375(19) 0.8048(17) 0.076(4) Uani 0.319(6) 1 d D U P A 2
H19C H 0.7373 0.1800 0.7911 0.091 Uiso 0.319(6) 1 calc R U P A 2
H19D H 0.8706 0.2442 0.8763 0.091 Uiso 0.319(6) 1 calc R U P A 2
C20B C 0.8977(18) 0.2186(15) 0.7364(15) 0.079(4) Uani 0.319(6) 1 d D U P A 2
H20C H 0.8516 0.1616 0.6823 0.094 Uiso 0.319(6) 1 calc R U P A 2
H20D H 0.9912 0.2034 0.7760 0.094 Uiso 0.319(6) 1 calc R U P A 2
C21B C 0.904(3) 0.323(2) 0.692(2) 0.065(4) Uani 0.319(6) 1 d D U P A 2
H21C H 0.9921 0.3676 0.7295 0.078 Uiso 0.319(6) 1 calc R U P A 2
H21D H 0.8914 0.3127 0.6200 0.078 Uiso 0.319(6) 1 calc R U P A 2
C22B C 0.744(2) 0.4581(13) 0.673(2) 0.076(9) Uani 0.319(6) 1 d D . P A 2
H22D H 0.6600 0.4707 0.6868 0.114 Uiso 0.319(6) 1 calc R U P A 2
H22E H 0.7246 0.4535 0.6013 0.114 Uiso 0.319(6) 1 calc R U P A 2
H22F H 0.8169 0.5142 0.7085 0.114 Uiso 0.319(6) 1 calc R U P A 2
N1 N 0.3605(11) 0.0354(8) 0.7130(8) 0.062(2) Uani 0.681(6) 1 d . U P A 1
C13 C 0.344(2) 0.1243(11) 0.7363(8) 0.053(3) Uani 0.681(6) 1 d D U P A 1
C14 C 0.1717(10) 0.1305(8) 0.7004(7) 0.072(2) Uani 0.681(6) 1 d . U P A 1
H14A H 0.1427 0.1406 0.7591 0.086 Uiso 0.681(6) 1 calc R U P A 1
H14B H 0.1440 0.1861 0.6589 0.086 Uiso 0.681(6) 1 calc R U P A 1
C15 C 0.1142(13) 0.0315(10) 0.6425(11) 0.124(4) Uani 0.681(6) 1 d D U P A 1
H15A H 0.0712 0.0389 0.5706 0.149 Uiso 0.681(6) 1 calc R U P A 1
H15B H 0.0424 -0.0002 0.6648 0.149 Uiso 0.681(6) 1 calc R U P A 1
C16 C 0.2395(12) -0.0396(8) 0.6593(9) 0.074(3) Uani 0.681(6) 1 d D U P A 1
H16A H 0.2313 -0.0941 0.7001 0.088 Uiso 0.681(6) 1 calc R U P A 1
H16B H 0.2424 -0.0704 0.5947 0.088 Uiso 0.681(6) 1 calc R U P A 1
C17 C 0.4979(14) 0.0041(10) 0.7359(12) 0.103(6) Uani 0.681(6) 1 d D U P A 1
H17A H 0.5603 0.0420 0.7996 0.154 Uiso 0.681(6) 1 calc R U P A 1
H17B H 0.5322 0.0183 0.6824 0.154 Uiso 0.681(6) 1 calc R U P A 1
H17C H 0.4936 -0.0690 0.7411 0.154 Uiso 0.681(6) 1 calc R U P A 1
N1B N 0.437(4) 0.042(2) 0.732(2) 0.092(8) Uani 0.319(6) 1 d . U P A 2
C13B C 0.330(5) 0.129(3) 0.7411(19) 0.063(5) Uani 0.319(6) 1 d D U P A 2
C14B C 0.210(3) 0.0758(14) 0.6931(14) 0.078(4) Uani 0.319(6) 1 d . U P A 2
H14C H 0.1614 0.1165 0.6400 0.094 Uiso 0.319(6) 1 calc R U P A 2
H14D H 0.1606 0.0786 0.7410 0.094 Uiso 0.319(6) 1 calc R U P A 2
C15B C 0.181(3) -0.024(2) 0.6472(18) 0.076(5) Uani 0.319(6) 1 d . U P A 2
H15C H 0.1287 -0.0282 0.5743 0.092 Uiso 0.319(6) 1 calc R U P A 2
H15D H 0.1282 -0.0670 0.6776 0.092 Uiso 0.319(6) 1 calc R U P A 2
C16B C 0.338(3) -0.0553(13) 0.6704(15) 0.080(4) Uani 0.319(6) 1 d D U P A 2
H16C H 0.3530 -0.1134 0.7099 0.097 Uiso 0.319(6) 1 calc R U P A 2
H16D H 0.3537 -0.0743 0.6072 0.097 Uiso 0.319(6) 1 calc R U P A 2
C17B C 0.558(3) 0.063(3) 0.758(3) 0.150(14) Uani 0.319(6) 1 d D U P A 2
H17D H 0.5827 0.1360 0.7811 0.225 Uiso 0.319(6) 1 calc R U P A 2
H17E H 0.5882 0.0452 0.7016 0.225 Uiso 0.319(6) 1 calc R U P A 2
H17F H 0.6036 0.0245 0.8128 0.225 Uiso 0.319(6) 1 calc R U P A 2
O10 O 0.2757(7) 0.0286(5) 0.4457(5) 0.147(3) Uani 1 1 d . . . . .
N3 N 0.2844(5) 0.1553(4) 0.3479(3) 0.0665(11) Uani 1 1 d . . . . .
C23 C 0.3314(7) 0.1128(6) 0.4337(5) 0.0857(19) Uani 1 1 d . . . . .
C24 C 0.4488(8) 0.1843(7) 0.5103(5) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.4222 0.2108 0.5669 0.125 Uiso 1 1 calc R U . . .
H24B H 0.5318 0.1491 0.5366 0.125 Uiso 1 1 calc R U . . .
C25 C 0.4756(10) 0.2688(7) 0.4550(6) 0.119(3) Uani 1 1 d . . . . .
H25A H 0.5645 0.2650 0.4448 0.143 Uiso 1 1 calc R U . . .
H25B H 0.4797 0.3356 0.4932 0.143 Uiso 1 1 calc R U . . .
C26 C 0.3560(8) 0.2554(5) 0.3539(5) 0.0834(18) Uani 1 1 d . . . . .
H26A H 0.2942 0.3087 0.3517 0.100 Uiso 1 1 calc R U . . .
H26B H 0.3909 0.2587 0.2981 0.100 Uiso 1 1 calc R U . . .
C27 C 0.1659(9) 0.1125(6) 0.2597(6) 0.108(3) Uani 1 1 d . . . . .
H27A H 0.1288 0.0463 0.2705 0.162 Uiso 1 1 calc R U . . .
H27B H 0.1944 0.1038 0.2014 0.162 Uiso 1 1 calc R U . . .
H27C H 0.0947 0.1587 0.2476 0.162 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 La1 O8 96.13(11) . .
O3 La1 O7 77.05(11) . .
O8 La1 O7 75.63(12) . .
O3 La1 O5 140.29(11) . .
O8 La1 O5 106.46(12) . .
O7 La1 O5 77.54(12) . .
O3 La1 O9 146.75(9) . .
O8 La1 O9 77.61(11) . .
O7 La1 O9 130.70(10) . .
O5 La1 O9 71.45(9) . .
O3 La1 O1 76.44(9) . 2_667
O8 La1 O1 80.27(9) . 2_667
O7 La1 O1 141.70(10) . 2_667
O5 La1 O1 138.58(9) . 2_667
O9 La1 O1 70.33(8) . 2_667
O3 La1 O2 77.21(10) . .
O8 La1 O2 162.72(10) . .
O7 La1 O2 87.28(11) . .
O5 La1 O2 71.59(11) . .
O9 La1 O2 116.62(9) . .
O1 La1 O2 112.93(7) 2_667 .
O3 La1 O1 81.10(8) . .
O8 La1 O1 146.43(9) . .
O7 La1 O1 134.72(10) . .
O5 La1 O1 95.97(10) . .
O9 La1 O1 86.56(8) . .
O1 La1 O1 66.50(8) 2_667 .
O2 La1 O1 49.12(7) . .
O3 La1 C1 79.55(10) . .
O8 La1 C1 170.50(10) . .
O7 La1 C1 111.25(11) . .
O5 La1 C1 81.87(11) . .
O9 La1 C1 101.31(9) . .
O1 La1 C1 90.46(8) 2_667 .
O2 La1 C1 24.33(8) . .
O1 La1 C1 24.88(8) . .
C1 O1 La1 149.0(2) . 2_667
C1 O1 La1 92.91(18) . .
La1 O1 La1 113.50(8) 2_667 .
C1 O2 La1 94.9(2) . .
C5 O3 La1 165.3(3) . .
C9 O5 La1 133.4(3) . .
C13 O7 La1 156.1(11) . .
C13B O7 La1 147(3) . .
C18 O8 La1 151.7(8) . .
C18B O8 La1 159(2) . .
La1 O9 H9A 132(3) . .
La1 O9 H9B 104(3) . .
H9A O9 H9B 114.7(19) . .
O2 C1 O1 122.7(3) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 118.2(3) . .
O2 C1 La1 60.81(17) . .
O1 C1 La1 62.21(16) . .
C2 C1 La1 172.5(2) . .
C3 C2 C4 118.7(3) . .
C3 C2 C1 119.9(3) . .
C4 C2 C1 121.3(3) . .
C2 C3 C4 120.8(3) . 2_567
C2 C3 Cl1 118.6(2) . .
C4 C3 Cl1 120.6(3) 2_567 .
C2 C4 C3 120.4(3) . 2_567
C2 C4 Cl2 119.3(2) . .
C3 C4 Cl2 120.2(3) 2_567 .
O4 C5 O3 126.4(3) . .
O4 C5 C6 117.0(3) . .
O3 C5 C6 116.6(3) . .
C7 C6 C8 118.8(3) . 2_657
C7 C6 C5 120.8(3) . .
C8 C6 C5 120.4(3) 2_657 .
C6 C7 C8 120.9(4) . .
C6 C7 Cl3 119.1(3) . .
C8 C7 Cl3 120.0(3) . .
C6 C8 C7 120.3(3) 2_657 .
C6 C8 Cl4 119.4(3) 2_657 .
C7 C8 Cl4 120.3(3) . .
O6 C9 O5 126.4(4) . .
O6 C9 C10 117.2(4) . .
O5 C9 C10 116.4(4) . .
C11 C10 C12 118.0(3) . .
C11 C10 C9 121.8(3) . .
C12 C10 C9 120.2(3) . .
C10 C11 C12 121.2(3) . 2_566
C10 C11 Cl5 119.1(3) . .
C12 C11 Cl5 119.7(3) 2_566 .
C10 C12 C11 120.8(3) . 2_566
C10 C12 Cl6 118.8(3) . .
C11 C12 Cl6 120.4(3) 2_566 .
C18 N2 C22 122.6(8) . .
C18 N2 C21 117.6(9) . .
C22 N2 C21 119.3(7) . .
O8 C18 N2 131.8(11) . .
O8 C18 C19 119.5(10) . .
N2 C18 C19 108.5(6) . .
C18 C19 C20 107.6(8) . .
C18 C19 H19A 110.2 . .
C20 C19 H19A 110.2 . .
C18 C19 H19B 110.2 . .
C20 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
C19 C20 C21 102.9(6) . .
C19 C20 H20A 111.2 . .
C21 C20 H20A 111.2 . .
C19 C20 H20B 111.2 . .
C21 C20 H20B 111.2 . .
H20A C20 H20B 109.1 . .
N2 C21 C20 101.8(7) . .
N2 C21 H21A 111.4 . .
C20 C21 H21A 111.4 . .
N2 C21 H21B 111.4 . .
C20 C21 H21B 111.4 . .
H21A C21 H21B 109.3 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18B N2B C21B 120.2(19) . .
C18B N2B C22B 115.5(18) . .
C21B N2B C22B 120.9(15) . .
O8 C18B N2B 143(3) . .
O8 C18B C19B 113(2) . .
N2B C18B C19B 104.6(12) . .
C18B C19B C20B 106.9(18) . .
C18B C19B H19C 110.3 . .
C20B C19B H19C 110.3 . .
C18B C19B H19D 110.3 . .
C20B C19B H19D 110.3 . .
H19C C19B H19D 108.6 . .
C19B C20B C21B 103.3(13) . .
C19B C20B H20C 111.1 . .
C21B C20B H20C 111.1 . .
C19B C20B H20D 111.1 . .
C21B C20B H20D 111.1 . .
H20C C20B H20D 109.1 . .
N2B C21B C20B 99.2(15) . .
N2B C21B H21C 111.9 . .
C20B C21B H21C 111.9 . .
N2B C21B H21D 111.9 . .
C20B C21B H21D 111.9 . .
H21C C21B H21D 109.6 . .
N2B C22B H22D 109.5 . .
N2B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
N2B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C13 N1 C17 121.3(12) . .
C13 N1 C16 119.5(12) . .
C17 N1 C16 119.1(9) . .
O7 C13 N1 138(2) . .
O7 C13 C14 113.9(16) . .
N1 C13 C14 107.6(8) . .
C15 C14 C13 102.3(10) . .
C15 C14 H14A 111.3 . .
C13 C14 H14A 111.3 . .
C15 C14 H14B 111.3 . .
C13 C14 H14B 111.3 . .
H14A C14 H14B 109.2 . .
C14 C15 C16 108.1(9) . .
C14 C15 H15A 110.1 . .
C16 C15 H15A 110.1 . .
C14 C15 H15B 110.1 . .
C16 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
N1 C16 C15 101.3(8) . .
N1 C16 H16A 111.5 . .
C15 C16 H16A 111.5 . .
N1 C16 H16B 111.5 . .
C15 C16 H16B 111.5 . .
H16A C16 H16B 109.3 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C17B N1B C16B 132(4) . .
C17B N1B C13B 123(3) . .
C16B N1B C13B 104(2) . .
O7 C13B C14B 158(5) . .
O7 C13B N1B 100(3) . .
C14B C13B N1B 101(3) . .
C13B C14B C15B 129(4) . .
C13B C14B H14C 105.1 . .
C15B C14B H14C 105.1 . .
C13B C14B H14D 105.1 . .
C15B C14B H14D 105.1 . .
H14C C14B H14D 105.9 . .
C14B C15B C16B 101(2) . .
C14B C15B H15C 111.6 . .
C16B C15B H15C 111.6 . .
C14B C15B H15D 111.6 . .
C16B C15B H15D 111.6 . .
H15C C15B H15D 109.4 . .
N1B C16B C15B 105(2) . .
N1B C16B H16C 110.7 . .
C15B C16B H16C 110.7 . .
N1B C16B H16D 110.7 . .
C15B C16B H16D 110.7 . .
H16C C16B H16D 108.8 . .
N1B C17B H17D 109.5 . .
N1B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
N1B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C23 N3 C26 113.4(6) . .
C23 N3 C27 125.2(6) . .
C26 N3 C27 121.2(5) . .
O10 C23 N3 122.9(7) . .
O10 C23 C24 127.8(6) . .
N3 C23 C24 109.2(6) . .
C25 C24 C23 105.1(6) . .
C25 C24 H24A 110.7 . .
C23 C24 H24A 110.7 . .
C25 C24 H24B 110.7 . .
C23 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
C24 C25 C26 106.6(6) . .
C24 C25 H25A 110.4 . .
C26 C25 H25A 110.4 . .
C24 C25 H25B 110.4 . .
C26 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
N3 C26 C25 104.4(6) . .
N3 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
N3 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.390(3) .
La1 O8 2.427(3) .
La1 O7 2.460(3) .
La1 O5 2.479(3) .
La1 O9 2.524(2) .
La1 O1 2.585(2) 2_667
La1 O2 2.628(2) .
La1 O1 2.657(2) .
La1 C1 3.000(3) .
O1 C1 1.264(4) .
O1 La1 2.585(2) 2_667
O2 C1 1.240(4) .
O3 C5 1.246(4) .
O4 C5 1.231(5) .
O5 C9 1.250(5) .
O6 C9 1.226(5) .
O7 C13 1.209(6) .
O7 C13B 1.218(8) .
O8 C18 1.211(6) .
O8 C18B 1.220(8) .
O9 H9A 0.823(10) .
O9 H9B 0.821(10) .
C1 C2 1.516(4) .
C2 C3 1.383(4) .
C2 C4 1.391(4) .
C3 C4 1.394(4) 2_567
C3 Cl1 1.720(3) .
C4 C3 1.394(4) 2_567
C4 Cl2 1.722(3) .
C5 C6 1.525(4) .
C6 C7 1.381(5) .
C6 C8 1.382(5) 2_657
C7 C8 1.395(5) .
C7 Cl3 1.726(4) .
C8 C6 1.382(5) 2_657
C8 Cl4 1.721(4) .
C9 C10 1.522(5) .
C10 C11 1.384(5) .
C10 C12 1.386(5) .
C11 C12 1.392(5) 2_566
C11 Cl5 1.730(4) .
C12 C11 1.392(5) 2_566
C12 Cl6 1.732(4) .
N2 C18 1.275(10) .
N2 C22 1.425(11) .
N2 C21 1.447(13) .
C18 C19 1.476(16) .
C19 C20 1.517(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.585(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N2B C18B 1.29(2) .
N2B C21B 1.42(2) .
N2B C22B 1.420(13) .
C18B C19B 1.48(4) .
C19B C20B 1.53(3) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B C21B 1.56(3) .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
C21B H21C 0.9700 .
C21B H21D 0.9700 .
C22B H22D 0.9600 .
C22B H22E 0.9600 .
C22B H22F 0.9600 .
N1 C13 1.22(2) .
N1 C17 1.427(16) .
N1 C16 1.438(14) .
C13 C14 1.66(2) .
C14 C15 1.421(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.603(16) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N1B C17B 1.16(4) .
N1B C16B 1.54(3) .
N1B C13B 1.66(7) .
C13B C14B 1.27(3) .
C14B C15B 1.36(3) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.62(3) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
O10 C23 1.246(8) .
N3 C23 1.326(7) .
N3 C26 1.421(7) .
N3 C27 1.425(8) .
C23 C24 1.483(10) .
C24 C25 1.465(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.502(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O4 0.823(10) 1.892(14) 2.705(4) 170(4) 2_667
O9 H9B O6 0.821(10) 2.01(2) 2.787(4) 158(5) .
C19 H19B O6 0.97 2.57 3.434(12) 148.9 .
C21B H21C O2 0.97 2.63 3.39(3) 135.3 1_655
C22B H22F Cl1 0.96 2.86 3.76(2) 155.2 1_655
C14 H14B Cl5 0.97 2.87 3.763(9) 153.4 .
C16B H16D O10 0.97 2.66 3.31(2) 124.7 .
C17B H17D O7 0.96 1.99 2.51(4) 111.6 .
C26 H26B O4 0.97 2.66 3.618(7) 171.8 1_554
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_4
La1 O2 C1 O1 -6.9(4) . .
La1 O2 C1 C2 171.4(3) . .
La1 O1 C1 O2 -142.4(3) 2_667 .
La1 O1 C1 O2 6.9(4) . .
La1 O1 C1 C2 39.2(6) 2_667 .
La1 O1 C1 C2 -171.5(3) . .
La1 O1 C1 La1 -149.3(4) 2_667 .
O2 C1 C2 C3 -103.9(4) . .
O1 C1 C2 C3 74.5(4) . .
O2 C1 C2 C4 74.8(4) . .
O1 C1 C2 C4 -106.8(4) . .
C4 C2 C3 C4 1.8(5) . 2_567
C1 C2 C3 C4 -179.4(3) . 2_567
C4 C2 C3 Cl1 -176.8(2) . .
C1 C2 C3 Cl1 1.9(4) . .
C3 C2 C4 C3 -1.8(5) . 2_567
C1 C2 C4 C3 179.5(3) . 2_567
C3 C2 C4 Cl2 177.9(3) . .
C1 C2 C4 Cl2 -0.8(4) . .
La1 O3 C5 O4 -107.3(10) . .
La1 O3 C5 C6 72.3(11) . .
O4 C5 C6 C7 -96.9(5) . .
O3 C5 C6 C7 83.5(5) . .
O4 C5 C6 C8 80.7(5) . 2_657
O3 C5 C6 C8 -98.9(4) . 2_657
C8 C6 C7 C8 -0.1(6) 2_657 .
C5 C6 C7 C8 177.6(3) . .
C8 C6 C7 Cl3 179.5(3) 2_657 .
C5 C6 C7 Cl3 -2.9(5) . .
C6 C7 C8 C6 0.1(6) . 2_657
Cl3 C7 C8 C6 -179.5(3) . 2_657
C6 C7 C8 Cl4 179.6(3) . .
Cl3 C7 C8 Cl4 0.0(5) . .
La1 O5 C9 O6 23.1(7) . .
La1 O5 C9 C10 -154.4(3) . .
O6 C9 C10 C11 101.6(5) . .
O5 C9 C10 C11 -80.7(5) . .
O6 C9 C10 C12 -76.4(5) . .
O5 C9 C10 C12 101.3(4) . .
C12 C10 C11 C12 -0.9(6) . 2_566
C9 C10 C11 C12 -179.0(3) . 2_566
C12 C10 C11 Cl5 179.4(3) . .
C9 C10 C11 Cl5 1.3(5) . .
C11 C10 C12 C11 0.9(6) . 2_566
C9 C10 C12 C11 179.0(3) . 2_566
C11 C10 C12 Cl6 -178.6(3) . .
C9 C10 C12 Cl6 -0.5(5) . .
La1 O8 C18 N2 -146.2(10) . .
La1 O8 C18 C19 38(3) . .
C22 N2 C18 O8 3(3) . .
C21 N2 C18 O8 174.7(16) . .
C22 N2 C18 C19 179.1(10) . .
C21 N2 C18 C19 -9.5(17) . .
O8 C18 C19 C20 177.4(13) . .
N2 C18 C19 C20 1.0(17) . .
C18 C19 C20 C21 6.4(14) . .
C18 N2 C21 C20 13.2(14) . .
C22 N2 C21 C20 -175.1(8) . .
C19 C20 C21 N2 -10.7(11) . .
La1 O8 C18B N2B 64(10) . .
La1 O8 C18B C19B -110(4) . .
C21B N2B C18B O8 166(6) . .
C22B N2B C18B O8 7(8) . .
C21B N2B C18B C19B -19(4) . .
C22B N2B C18B C19B -178(2) . .
O8 C18B C19B C20B 179(3) . .
N2B C18B C19B C20B 2(4) . .
C18B C19B C20B C21B 12(3) . .
C18B N2B C21B C20B 26(3) . .
C22B N2B C21B C20B -175.6(16) . .
C19B C20B C21B N2B -20(2) . .
La1 O7 C13 N1 -165.8(11) . .
La1 O7 C13 C14 10(2) . .
C17 N1 C13 O7 -3(2) . .
C16 N1 C13 O7 178.8(15) . .
C17 N1 C13 C14 -178.5(11) . .
C16 N1 C13 C14 2.8(12) . .
O7 C13 C14 C15 174.2(11) . .
N1 C13 C14 C15 -8.7(11) . .
C13 C14 C15 C16 10.4(13) . .
C13 N1 C16 C15 3.6(14) . .
C17 N1 C16 C15 -175.1(12) . .
C14 C15 C16 N1 -9.3(14) . .
La1 O7 C13B C14B 30(8) . .
La1 O7 C13B N1B -167.8(19) . .
C17B N1B C13B O7 -1(3) . .
C16B N1B C13B O7 -173(2) . .
C17B N1B C13B C14B 172(4) . .
C16B N1B C13B C14B 0.2(5) . .
O7 C13B C14B C15B 162(7) . .
N1B C13B C14B C15B -0.1(3) . .
C13B C14B C15B C16B -0.1(3) . .
C17B N1B C16B C15B -172(4) . .
C13B N1B C16B C15B -0.3(6) . .
C14B C15B C16B N1B 0.2(5) . .
C26 N3 C23 O10 174.9(7) . .
C27 N3 C23 O10 0.6(11) . .
C26 N3 C23 C24 -1.1(7) . .
C27 N3 C23 C24 -175.4(6) . .
O10 C23 C24 C25 177.9(8) . .
N3 C23 C24 C25 -6.3(8) . .
C23 C24 C25 C26 10.8(9) . .
C23 N3 C26 C25 7.8(7) . .
C27 N3 C26 C25 -177.6(6) . .
C24 C25 C26 N3 -11.3(8) . .
