#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306149.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_4306149
loop_
_publ_author_name
'Nail M. Shavaleev'
'Rosario Scopelliti'
'Frédéric Gumy'
'Jean-Claude G. Bünzli'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCSL
BCH 1402 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       jean-claude.bunzli@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 25'
_publ_contact_author_name        'Jean-Claude Bünzli'
_publ_contact_author_phone       '+41 21 693 98 21'
_publ_section_title
;
Near-Infrared Luminescence of Nine-Coordinate Neodymium Complexes with
Benzimidazole-Substituted 8-Hydroxyquinolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9055
_journal_page_last               9068
_journal_paper_doi               10.1021/ic8010585
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C63 H60 La N9 O6, 4(C2 H3 N)'
_chemical_formula_sum            'C71 H72 La N13 O6'
_chemical_formula_weight         1342.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.348(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.996(2)
_cell_length_b                   23.080(3)
_cell_length_c                   19.235(2)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.389
_cell_measurement_theta_min      4.198
_cell_volume                     6568.0(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            128986
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick G. M., 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+13.2495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                10391
_reflns_number_total             13322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010585_si_005_12.cif
_cod_data_source_block           '[La(L-OMe*)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6567.9(14)
_cod_database_code               4306149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.258360(12) -0.005332(7) 0.216956(9) 0.01590(5) Uani 1 1 d . . .
O1 O 0.14760(15) -0.08108(10) 0.16441(12) 0.0252(5) Uani 1 1 d . . .
O2 O 0.35816(15) -0.09082(10) 0.23066(13) 0.0234(5) Uani 1 1 d . . .
O3 O 0.16109(15) 0.04383(10) 0.27082(12) 0.0246(5) Uani 1 1 d . . .
O4 O 0.50645(18) 0.19805(11) 0.42879(15) 0.0379(6) Uani 1 1 d . . .
O5 O 0.08848(17) 0.26567(11) 0.12071(17) 0.0398(7) Uani 1 1 d . . .
O6 O 0.47791(16) -0.08746(11) 0.00769(12) 0.0286(6) Uani 1 1 d . . .
N1 N 0.23968(17) -0.08328(11) 0.31457(15) 0.0195(6) Uani 1 1 d . . .
N2 N 0.35893(17) 0.00582(12) 0.36811(14) 0.0197(5) Uani 1 1 d . . .
N3 N 0.36701(17) -0.00565(12) 0.48717(14) 0.0225(6) Uani 1 1 d . . .
N4 N 0.43047(17) 0.01186(11) 0.22046(13) 0.0166(5) Uani 1 1 d . . .
N5 N 0.31936(17) 0.10896(11) 0.19743(14) 0.0180(6) Uani 1 1 d . . .
N6 N 0.40213(17) 0.15644(11) 0.14269(14) 0.0189(6) Uani 1 1 d . . .
N7 N 0.11382(17) 0.05103(11) 0.12010(14) 0.0184(6) Uani 1 1 d . . .
N8 N 0.23402(16) 0.00309(11) 0.06906(13) 0.0176(5) Uani 1 1 d . . .
N9 N 0.17737(19) 0.04799(11) -0.04365(15) 0.0223(6) Uani 1 1 d . . .
C1 C 0.1419(2) -0.12810(14) 0.20043(19) 0.0237(7) Uani 1 1 d . . .
C2 C 0.0918(2) -0.17722(15) 0.1664(2) 0.0284(8) Uani 1 1 d . . .
H2 H 0.0587 -0.1771 0.1136 0.034 Uiso 1 1 calc R . .
C3 C 0.0888(2) -0.22685(15) 0.2082(2) 0.0326(9) Uani 1 1 d . . .
H3 H 0.0539 -0.2592 0.1827 0.039 Uiso 1 1 calc R . .
C4 C 0.1352(2) -0.22983(15) 0.2851(2) 0.0299(8) Uani 1 1 d . . .
H4 H 0.1328 -0.2640 0.3119 0.036 Uiso 1 1 calc R . .
C5 C 0.1867(2) -0.18116(15) 0.3239(2) 0.0249(7) Uani 1 1 d . . .
C6 C 0.1905(2) -0.13103(14) 0.28141(19) 0.0208(7) Uani 1 1 d . . .
C7 C 0.2367(2) -0.17830(15) 0.4027(2) 0.0282(8) Uani 1 1 d . . .
H7 H 0.2361 -0.2104 0.4334 0.034 Uiso 1 1 calc R . .
C8 C 0.2854(2) -0.13028(15) 0.43494(19) 0.0271(8) Uani 1 1 d . . .
H8 H 0.3187 -0.1289 0.4877 0.032 Uiso 1 1 calc R . .
C9 C 0.2859(2) -0.08213(14) 0.38880(17) 0.0202(7) Uani 1 1 d . . .
C10 C 0.3375(2) -0.02809(14) 0.41539(17) 0.0215(7) Uani 1 1 d . . .
C11 C 0.4094(2) 0.04646(15) 0.48516(18) 0.0231(7) Uani 1 1 d . . .
C12 C 0.4488(2) 0.08901(17) 0.54005(19) 0.0293(8) Uani 1 1 d . . .
H12 H 0.4528 0.0843 0.5903 0.035 Uiso 1 1 calc R . .
C13 C 0.4815(2) 0.13813(17) 0.5179(2) 0.0311(8) Uani 1 1 d . . .
H13 H 0.5092 0.1676 0.5538 0.037 Uiso 1 1 calc R . .
C14 C 0.4747(2) 0.14545(16) 0.44267(19) 0.0268(8) Uani 1 1 d . . .
C15 C 0.4380(2) 0.10314(15) 0.38872(19) 0.0236(7) Uani 1 1 d . . .
H15 H 0.4359 0.1075 0.3390 0.028 Uiso 1 1 calc R . .
C16 C 0.4038(2) 0.05312(15) 0.41087(17) 0.0207(7) Uani 1 1 d . . .
C17 C 0.3417(2) -0.02210(16) 0.55086(18) 0.0280(8) Uani 1 1 d . . .
H17A H 0.3780 0.0010 0.5955 0.034 Uiso 1 1 calc R . .
H17B H 0.3568 -0.0634 0.5630 0.034 Uiso 1 1 calc R . .
C18 C 0.2427(3) -0.0129(2) 0.5348(2) 0.0430(11) Uani 1 1 d . . .
H18A H 0.2081 -0.0433 0.4991 0.052 Uiso 1 1 calc R . .
H18B H 0.2332 -0.0190 0.5822 0.052 Uiso 1 1 calc R . .
C19 C 0.2035(3) 0.0438(2) 0.5037(3) 0.0535(12) Uani 1 1 d . . .
H19A H 0.2100 0.0499 0.4551 0.064 Uiso 1 1 calc R . .
H19B H 0.2375 0.0748 0.5385 0.064 Uiso 1 1 calc R . .
C20 C 0.1021(3) 0.0481(2) 0.4916(3) 0.0574(14) Uani 1 1 d . . .
H20A H 0.0673 0.0199 0.4535 0.086 Uiso 1 1 calc R . .
H20B H 0.0800 0.0873 0.4748 0.086 Uiso 1 1 calc R . .
H20C H 0.0950 0.0398 0.5391 0.086 Uiso 1 1 calc R . .
C21 C 0.4935(3) 0.20950(18) 0.3520(2) 0.0455(11) Uani 1 1 d . . .
H21A H 0.4294 0.2049 0.3200 0.068 Uiso 1 1 calc R . .
H21B H 0.5296 0.1822 0.3359 0.068 Uiso 1 1 calc R . .
H21C H 0.5126 0.2492 0.3475 0.068 Uiso 1 1 calc R . .
C22 C 0.4448(2) -0.08925(14) 0.24677(17) 0.0210(7) Uani 1 1 d . . .
C23 C 0.5021(2) -0.13801(15) 0.26569(18) 0.0271(8) Uani 1 1 d . . .
H23 H 0.4771 -0.1751 0.2674 0.032 Uiso 1 1 calc R . .
C24 C 0.5954(2) -0.13329(16) 0.28221(19) 0.0296(8) Uani 1 1 d . . .
H24 H 0.6315 -0.1673 0.2952 0.036 Uiso 1 1 calc R . .
C25 C 0.6364(2) -0.08112(16) 0.28018(18) 0.0274(8) Uani 1 1 d . . .
H25 H 0.6997 -0.0792 0.2922 0.033 Uiso 1 1 calc R . .
C26 C 0.5825(2) -0.03019(15) 0.25982(17) 0.0227(7) Uani 1 1 d . . .
C27 C 0.4878(2) -0.03458(14) 0.24343(16) 0.0188(7) Uani 1 1 d . . .
C28 C 0.6159(2) 0.02594(15) 0.25462(17) 0.0231(7) Uani 1 1 d . . .
H28 H 0.6788 0.0315 0.2672 0.028 Uiso 1 1 calc R . .
C29 C 0.5586(2) 0.07201(15) 0.23182(17) 0.0214(7) Uani 1 1 d . . .
H29 H 0.5814 0.1096 0.2293 0.026 Uiso 1 1 calc R . .
C30 C 0.4639(2) 0.06314(14) 0.21182(17) 0.0188(7) Uani 1 1 d . . .
C31 C 0.3953(2) 0.10925(13) 0.18357(17) 0.0179(6) Uani 1 1 d . . .
C32 C 0.3256(2) 0.18983(13) 0.13029(18) 0.0202(7) Uani 1 1 d . . .
C33 C 0.2970(2) 0.24264(14) 0.0925(2) 0.0272(8) Uani 1 1 d . . .
H33 H 0.3313 0.2620 0.0686 0.033 Uiso 1 1 calc R . .
C34 C 0.2168(2) 0.26506(15) 0.0915(2) 0.0304(8) Uani 1 1 d . . .
H34 H 0.1955 0.3008 0.0667 0.036 Uiso 1 1 calc R . .
C35 C 0.1654(2) 0.23625(15) 0.1265(2) 0.0286(8) Uani 1 1 d . . .
C36 C 0.1931(2) 0.18358(14) 0.16351(19) 0.0242(7) Uani 1 1 d . . .
H36 H 0.1583 0.1643 0.1870 0.029 Uiso 1 1 calc R . .
C37 C 0.2746(2) 0.16022(13) 0.16468(18) 0.0199(7) Uani 1 1 d . . .
C38 C 0.4682(2) 0.16851(13) 0.10859(18) 0.0212(7) Uani 1 1 d . . .
H38A H 0.4359 0.1808 0.0558 0.025 Uiso 1 1 calc R . .
H38B H 0.5019 0.1326 0.1083 0.025 Uiso 1 1 calc R . .
C39 C 0.5353(2) 0.21594(14) 0.1511(2) 0.0265(8) Uani 1 1 d . . .
H39A H 0.5021 0.2526 0.1479 0.032 Uiso 1 1 calc R . .
H39B H 0.5640 0.2050 0.2048 0.032 Uiso 1 1 calc R . .
C40 C 0.6092(2) 0.22567(15) 0.1198(2) 0.0304(8) Uani 1 1 d . . .
H40A H 0.6418 0.2620 0.1411 0.036 Uiso 1 1 calc R . .
H40B H 0.5805 0.2305 0.0646 0.036 Uiso 1 1 calc R . .
C41 C 0.6778(2) 0.17566(16) 0.1376(2) 0.0341(9) Uani 1 1 d . . .
H41A H 0.6459 0.1394 0.1173 0.051 Uiso 1 1 calc R . .
H41B H 0.7092 0.1721 0.1922 0.051 Uiso 1 1 calc R . .
H41C H 0.7218 0.1836 0.1147 0.051 Uiso 1 1 calc R . .
C42 C 0.0313(3) 0.23919(19) 0.1516(3) 0.0502(12) Uani 1 1 d . . .
H42A H 0.0634 0.2350 0.2060 0.075 Uiso 1 1 calc R . .
H42B H 0.0132 0.2009 0.1289 0.075 Uiso 1 1 calc R . .
H42C H -0.0226 0.2632 0.1414 0.075 Uiso 1 1 calc R . .
C43 C 0.0783(2) 0.06084(14) 0.22983(19) 0.0227(7) Uani 1 1 d . . .
C44 C 0.0141(2) 0.07646(16) 0.2597(2) 0.0292(8) Uani 1 1 d . . .
H44 H 0.0302 0.0753 0.3126 0.035 Uiso 1 1 calc R . .
C45 C -0.0744(2) 0.09390(16) 0.2126(2) 0.0336(9) Uani 1 1 d . . .
H45 H -0.1164 0.1034 0.2348 0.040 Uiso 1 1 calc R . .
C46 C -0.1013(2) 0.09753(15) 0.1359(2) 0.0284(8) Uani 1 1 d . . .
H46 H -0.1611 0.1094 0.1057 0.034 Uiso 1 1 calc R . .
C47 C -0.0388(2) 0.08340(13) 0.10226(19) 0.0218(7) Uani 1 1 d . . .
C48 C 0.0503(2) 0.06490(14) 0.14871(18) 0.0198(7) Uani 1 1 d . . .
C49 C -0.0580(2) 0.08724(14) 0.02391(19) 0.0245(8) Uani 1 1 d . . .
H49 H -0.1163 0.0991 -0.0095 0.029 Uiso 1 1 calc R . .
C50 C 0.0068(2) 0.07400(13) -0.00391(19) 0.0227(7) Uani 1 1 d . . .
H50 H -0.0064 0.0768 -0.0563 0.027 Uiso 1 1 calc R . .
C51 C 0.0936(2) 0.05606(13) 0.04603(18) 0.0189(7) Uani 1 1 d . . .
C52 C 0.1681(2) 0.03711(13) 0.02331(17) 0.0185(7) Uani 1 1 d . . .
C53 C 0.2550(2) 0.01860(13) -0.04042(17) 0.0205(7) Uani 1 1 d . . .
C54 C 0.2977(2) 0.01344(15) -0.09172(19) 0.0283(8) Uani 1 1 d . . .
H54 H 0.2754 0.0330 -0.1387 0.034 Uiso 1 1 calc R . .
C55 C 0.3734(2) -0.02114(15) -0.07093(19) 0.0282(8) Uani 1 1 d . . .
H55 H 0.4051 -0.0246 -0.1037 0.034 Uiso 1 1 calc R . .
C56 C 0.4052(2) -0.05183(14) -0.00165(18) 0.0230(7) Uani 1 1 d . . .
C57 C 0.3639(2) -0.04670(13) 0.04922(17) 0.0202(7) Uani 1 1 d . . .
H57 H 0.3853 -0.0672 0.0955 0.024 Uiso 1 1 calc R . .
C58 C 0.2884(2) -0.00957(13) 0.02934(17) 0.0192(6) Uani 1 1 d . . .
C59 C 0.1252(3) 0.08635(15) -0.10713(19) 0.0291(8) Uani 1 1 d . . .
H59A H 0.0598 0.0794 -0.1207 0.035 Uiso 1 1 calc R . .
H59B H 0.1397 0.0765 -0.1514 0.035 Uiso 1 1 calc R . .
C60 C 0.1454(3) 0.14966(16) -0.0884(2) 0.0359(9) Uani 1 1 d . . .
H60A H 0.1441 0.1573 -0.0382 0.043 Uiso 1 1 calc R . .
H60B H 0.0972 0.1733 -0.1254 0.043 Uiso 1 1 calc R . .
C61 C 0.2373(3) 0.16885(17) -0.0885(2) 0.0351(9) Uani 1 1 d . . .
H61A H 0.2531 0.2071 -0.0635 0.042 Uiso 1 1 calc R . .
H61B H 0.2841 0.1408 -0.0587 0.042 Uiso 1 1 calc R . .
C62 C 0.2386(3) 0.17327(18) -0.1676(2) 0.0417(10) Uani 1 1 d . . .
H62A H 0.1902 0.1992 -0.1983 0.063 Uiso 1 1 calc R . .
H62B H 0.2295 0.1347 -0.1907 0.063 Uiso 1 1 calc R . .
H62C H 0.2971 0.1887 -0.1643 0.063 Uiso 1 1 calc R . .
C63 C 0.5093(3) -0.12218(18) 0.0743(2) 0.0384(10) Uani 1 1 d . . .
H63A H 0.4603 -0.1473 0.0749 0.058 Uiso 1 1 calc R . .
H63B H 0.5289 -0.0970 0.1186 0.058 Uiso 1 1 calc R . .
H63C H 0.5603 -0.1460 0.0749 0.058 Uiso 1 1 calc R . .
C64 C 0.2317(3) 0.33973(19) -0.1261(2) 0.0417(10) Uani 1 1 d . . .
H64A H 0.2477 0.3088 -0.1537 0.062 Uiso 1 1 calc R . .
H64B H 0.2833 0.3477 -0.0793 0.062 Uiso 1 1 calc R . .
H64C H 0.2160 0.3749 -0.1570 0.062 Uiso 1 1 calc R . .
C65 C 0.1552(3) 0.32170(17) -0.1088(2) 0.0374(9) Uani 1 1 d . . .
N10 N 0.0942(3) 0.30729(17) -0.0949(2) 0.0510(10) Uani 1 1 d . . .
C66 C -0.0165(3) 0.0741(2) -0.3135(3) 0.0540(13) Uani 1 1 d . . .
H66A H -0.0525 0.0438 -0.3023 0.081 Uiso 1 1 calc R . .
H66B H -0.0492 0.0888 -0.3645 0.081 Uiso 1 1 calc R . .
H66C H -0.0060 0.1058 -0.2773 0.081 Uiso 1 1 calc R . .
C67 C 0.0688(3) 0.0503(2) -0.3083(2) 0.0475(11) Uani 1 1 d . . .
N11 N 0.1382(3) 0.0318(2) -0.3031(2) 0.0579(11) Uani 1 1 d . . .
C68 C 0.7090(3) 0.2101(3) -0.1521(4) 0.091(2) Uani 1 1 d . . .
H68A H 0.6572 0.2363 -0.1642 0.136 Uiso 1 1 calc R . .
H68B H 0.6875 0.1710 -0.1700 0.136 Uiso 1 1 calc R . .
H68C H 0.7489 0.2238 -0.1767 0.136 Uiso 1 1 calc R . .
C69 C 0.7570(5) 0.2089(2) -0.0737(4) 0.0699(17) Uani 1 1 d . . .
N12 N 0.8005(6) 0.2110(2) -0.0098(4) 0.126(3) Uani 1 1 d . . .
C70 C 0.9054(4) 0.3397(4) -0.0442(5) 0.125(3) Uani 1 1 d . . .
H70A H 0.9246 0.2998 -0.0475 0.187 Uiso 1 1 calc R . .
H70B H 0.9091 0.3473 0.0070 0.187 Uiso 1 1 calc R . .
H70C H 0.9450 0.3666 -0.0566 0.187 Uiso 1 1 calc R . .
C71 C 0.8128(5) 0.3475(2) -0.0968(4) 0.0766(18) Uani 1 1 d . . .
N13 N 0.7363(5) 0.3531(2) -0.1345(3) 0.108(2) Uani 1 1 d . . .
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'
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'
La La -0.2871 2.4523 '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
O1 La1 O3 91.68(8) . . ?
O1 La1 O2 79.03(8) . . ?
O3 La1 O2 143.82(7) . . ?
O1 La1 N7 76.12(8) . . ?
O3 La1 N7 63.40(8) . . ?
O2 La1 N7 143.60(8) . . ?
O1 La1 N1 63.36(8) . . ?
O3 La1 N1 76.02(8) . . ?
O2 La1 N1 68.52(7) . . ?
N7 La1 N1 120.74(8) . . ?
O1 La1 N8 79.88(8) . . ?
O3 La1 N8 123.10(7) . . ?
O2 La1 N8 89.91(7) . . ?
N7 La1 N8 59.92(8) . . ?
N1 La1 N8 139.80(8) . . ?
O1 La1 N2 123.42(8) . . ?
O3 La1 N2 73.72(7) . . ?
O2 La1 N2 82.43(8) . . ?
N7 La1 N2 133.70(8) . . ?
N1 La1 N2 60.08(8) . . ?
N8 La1 N2 152.98(8) . . ?
O1 La1 N4 132.84(8) . . ?
O3 La1 N4 135.36(7) . . ?
O2 La1 N4 61.12(7) . . ?
N7 La1 N4 122.33(8) . . ?
N1 La1 N4 116.92(7) . . ?
N8 La1 N4 76.14(7) . . ?
N2 La1 N4 77.48(7) . . ?
O1 La1 N5 146.73(7) . . ?
O3 La1 N5 86.11(8) . . ?
O2 La1 N5 120.23(7) . . ?
N7 La1 N5 73.26(7) . . ?
N1 La1 N5 146.35(8) . . ?
N8 La1 N5 73.77(7) . . ?
N2 La1 N5 87.78(8) . . ?
N4 La1 N5 59.19(7) . . ?
C1 O1 La1 124.4(2) . . ?
C22 O2 La1 125.9(2) . . ?
C43 O3 La1 122.7(2) . . ?
C14 O4 C21 116.2(3) . . ?
C35 O5 C42 117.3(3) . . ?
C56 O6 C63 116.3(3) . . ?
C9 N1 C6 120.2(3) . . ?
C9 N1 La1 124.6(2) . . ?
C6 N1 La1 114.2(2) . . ?
C10 N2 C16 105.3(3) . . ?
C10 N2 La1 117.8(2) . . ?
C16 N2 La1 131.5(2) . . ?
C10 N3 C11 106.4(3) . . ?
C10 N3 C17 129.5(3) . . ?
C11 N3 C17 122.4(3) . . ?
C30 N4 C27 118.8(3) . . ?
C30 N4 La1 124.6(2) . . ?
C27 N4 La1 115.81(19) . . ?
C31 N5 C37 104.7(3) . . ?
C31 N5 La1 114.05(19) . . ?
C37 N5 La1 133.58(19) . . ?
C31 N6 C32 106.4(3) . . ?
C31 N6 C38 129.4(3) . . ?
C32 N6 C38 123.8(3) . . ?
C51 N7 C48 119.5(3) . . ?
C51 N7 La1 125.1(2) . . ?
C48 N7 La1 114.19(19) . . ?
C52 N8 C58 105.2(2) . . ?
C52 N8 La1 119.42(19) . . ?
C58 N8 La1 133.44(19) . . ?
C52 N9 C53 106.3(3) . . ?
C52 N9 C59 130.8(3) . . ?
C53 N9 C59 122.7(3) . . ?
O1 C1 C2 124.5(3) . . ?
O1 C1 C6 119.3(3) . . ?
C2 C1 C6 116.2(3) . . ?
C1 C2 C3 121.9(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C7 C5 C4 125.0(3) . . ?
C7 C5 C6 116.3(3) . . ?
C4 C5 C6 118.7(3) . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 C1 116.2(3) . . ?
C5 C6 C1 121.9(3) . . ?
C8 C7 C5 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C5 C7 H7 119.5 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 121.2(3) . . ?
N1 C9 C10 113.4(3) . . ?
C8 C9 C10 125.4(3) . . ?
N2 C10 N3 112.4(3) . . ?
N2 C10 C9 120.8(3) . . ?
N3 C10 C9 126.7(3) . . ?
N3 C11 C12 132.0(3) . . ?
N3 C11 C16 106.3(3) . . ?
C12 C11 C16 121.6(3) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
O4 C14 C15 123.9(3) . . ?
O4 C14 C13 114.2(3) . . ?
C15 C14 C13 121.8(3) . . ?
C14 C15 C16 117.0(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
N2 C16 C11 109.5(3) . . ?
N2 C16 C15 129.5(3) . . ?
C11 C16 C15 121.0(3) . . ?
N3 C17 C18 113.0(3) . . ?
N3 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 C20 112.1(4) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 124.7(3) . . ?
O2 C22 C27 119.6(3) . . ?
C23 C22 C27 115.6(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C28 C26 C25 124.7(3) . . ?
C28 C26 C27 116.4(3) . . ?
C25 C26 C27 118.9(3) . . ?
N4 C27 C26 122.7(3) . . ?
N4 C27 C22 115.1(3) . . ?
C26 C27 C22 122.2(3) . . ?
C29 C28 C26 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C26 C28 H28 119.7 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
N4 C30 C29 121.9(3) . . ?
N4 C30 C31 114.0(3) . . ?
C29 C30 C31 124.1(3) . . ?
N5 C31 N6 113.2(3) . . ?
N5 C31 C30 121.8(3) . . ?
N6 C31 C30 124.9(3) . . ?
N6 C32 C33 131.6(3) . . ?
N6 C32 C37 106.3(3) . . ?
C33 C32 C37 122.1(3) . . ?
C34 C33 C32 116.9(3) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
O5 C35 C36 125.1(3) . . ?
O5 C35 C34 113.2(3) . . ?
C36 C35 C34 121.7(3) . . ?
C35 C36 C37 117.2(3) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
N5 C37 C36 130.1(3) . . ?
N5 C37 C32 109.4(3) . . ?
C36 C37 C32 120.5(3) . . ?
N6 C38 C39 112.0(3) . . ?
N6 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N6 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.5(3) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 113.1(3) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 123.9(3) . . ?
O3 C43 C48 119.4(3) . . ?
C44 C43 C48 116.7(3) . . ?
C43 C44 C45 121.3(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C49 124.3(3) . . ?
C46 C47 C48 119.5(3) . . ?
C49 C47 C48 116.3(3) . . ?
N7 C48 C47 122.5(3) . . ?
N7 C48 C43 116.5(3) . . ?
C47 C48 C43 121.1(3) . . ?
C50 C49 C47 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C47 C49 H49 119.7 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
N7 C51 C50 121.6(3) . . ?
N7 C51 C52 113.1(3) . . ?
C50 C51 C52 125.2(3) . . ?
N8 C52 N9 112.6(3) . . ?
N8 C52 C51 119.9(3) . . ?
N9 C52 C51 127.4(3) . . ?
N9 C53 C58 106.1(3) . . ?
N9 C53 C54 132.3(3) . . ?
C58 C53 C54 121.6(3) . . ?
C55 C54 C53 117.0(3) . . ?
C55 C54 H54 121.5 . . ?
C53 C54 H54 121.5 . . ?
C54 C55 C56 121.6(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 O6 124.5(3) . . ?
C57 C56 C55 121.7(3) . . ?
O6 C56 C55 113.8(3) . . ?
C56 C57 C58 116.9(3) . . ?
C56 C57 H57 121.6 . . ?
C58 C57 H57 121.6 . . ?
N8 C58 C53 109.8(3) . . ?
N8 C58 C57 129.0(3) . . ?
C53 C58 C57 121.1(3) . . ?
N9 C59 C60 112.3(3) . . ?
N9 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
N9 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 C61 113.4(3) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 113.2(3) . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N10 C65 C64 179.9(6) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N11 C67 C66 178.8(6) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N12 C69 C68 175.1(8) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N13 C71 C70 174.8(8) . . ?
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 O1 2.420(2) . ?
La1 O3 2.451(2) . ?
La1 O2 2.488(2) . ?
La1 N7 2.689(3) . ?
La1 N1 2.698(3) . ?
La1 N8 2.728(2) . ?
La1 N2 2.748(2) . ?
La1 N4 2.757(3) . ?
La1 N5 2.886(3) . ?
O1 C1 1.309(4) . ?
O2 C22 1.300(4) . ?
O3 C43 1.317(4) . ?
O4 C14 1.381(4) . ?
O4 C21 1.437(5) . ?
O5 C35 1.372(4) . ?
O5 C42 1.406(5) . ?
O6 C56 1.379(4) . ?
O6 C63 1.430(4) . ?
N1 C9 1.336(4) . ?
N1 C6 1.364(4) . ?
N2 C10 1.339(4) . ?
N2 C16 1.391(4) . ?
N3 C10 1.379(4) . ?
N3 C11 1.388(4) . ?
N3 C17 1.478(4) . ?
N4 C30 1.335(4) . ?
N4 C27 1.370(4) . ?
N5 C31 1.339(4) . ?
N5 C37 1.402(4) . ?
N6 C31 1.372(4) . ?
N6 C32 1.388(4) . ?
N6 C38 1.467(4) . ?
N7 C51 1.341(4) . ?
N7 C48 1.364(4) . ?
N8 C52 1.340(4) . ?
N8 C58 1.389(4) . ?
N9 C52 1.374(4) . ?
N9 C53 1.395(4) . ?
N9 C59 1.482(4) . ?
C1 C2 1.399(5) . ?
C1 C6 1.454(5) . ?
C2 C3 1.411(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.422(5) . ?
C5 C6 1.431(4) . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.476(5) . ?
C11 C12 1.404(5) . ?
C11 C16 1.406(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C15 C16 1.411(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.475(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.552(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.409(4) . ?
C22 C27 1.451(5) . ?
C23 C24 1.408(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.421(5) . ?
C25 H25 0.9500 . ?
C26 C28 1.419(5) . ?
C26 C27 1.429(5) . ?
C28 C29 1.363(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.477(4) . ?
C32 C33 1.404(5) . ?
C32 C37 1.408(4) . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.411(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C36 C37 1.403(4) . ?
C36 H36 0.9500 . ?
C38 C39 1.534(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(5) . ?
C43 C48 1.453(5) . ?
C44 C45 1.418(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.419(5) . ?
C46 H46 0.9500 . ?
C47 C49 1.422(5) . ?
C47 C48 1.431(4) . ?
C49 C50 1.369(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.417(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.483(4) . ?
C53 C58 1.401(4) . ?
C53 C54 1.403(5) . ?
C54 C55 1.376(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.421(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(5) . ?
C57 C58 1.410(4) . ?
C57 H57 0.9500 . ?
C59 C60 1.510(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.536(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.534(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.447(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N10 1.154(5) . ?
C66 C67 1.438(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N11 1.157(6) . ?
C68 C69 1.409(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N12 1.161(8) . ?
C70 C71 1.453(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N13 1.168(8) . ?
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
O3 La1 O1 C1 -87.3(3) . . . . ?
O2 La1 O1 C1 57.5(2) . . . . ?
N7 La1 O1 C1 -149.3(3) . . . . ?
N1 La1 O1 C1 -13.8(2) . . . . ?
N8 La1 O1 C1 149.4(3) . . . . ?
N2 La1 O1 C1 -15.7(3) . . . . ?
N4 La1 O1 C1 89.2(3) . . . . ?
N5 La1 O1 C1 -172.7(2) . . . . ?
O1 La1 O2 C22 167.2(2) . . . . ?
O3 La1 O2 C22 -115.2(2) . . . . ?
N7 La1 O2 C22 119.6(2) . . . . ?
N1 La1 O2 C22 -127.3(3) . . . . ?
N8 La1 O2 C22 87.5(2) . . . . ?
N2 La1 O2 C22 -66.5(2) . . . . ?
N4 La1 O2 C22 13.3(2) . . . . ?
N5 La1 O2 C22 16.4(3) . . . . ?
O1 La1 O3 C43 -56.8(2) . . . . ?
O2 La1 O3 C43 -130.4(2) . . . . ?
N7 La1 O3 C43 16.7(2) . . . . ?
N1 La1 O3 C43 -118.8(2) . . . . ?
N8 La1 O3 C43 22.2(3) . . . . ?
N2 La1 O3 C43 178.7(3) . . . . ?
N4 La1 O3 C43 126.8(2) . . . . ?
N5 La1 O3 C43 89.9(2) . . . . ?
O1 La1 N1 C9 -178.9(3) . . . . ?
O3 La1 N1 C9 -79.8(2) . . . . ?
O2 La1 N1 C9 92.9(2) . . . . ?
N7 La1 N1 C9 -126.6(2) . . . . ?
N8 La1 N1 C9 154.9(2) . . . . ?
N2 La1 N1 C9 -0.7(2) . . . . ?
N4 La1 N1 C9 54.3(3) . . . . ?
N5 La1 N1 C9 -19.8(3) . . . . ?
O1 La1 N1 C6 12.38(19) . . . . ?
O3 La1 N1 C6 111.5(2) . . . . ?
O2 La1 N1 C6 -75.8(2) . . . . ?
N7 La1 N1 C6 64.7(2) . . . . ?
N8 La1 N1 C6 -13.7(3) . . . . ?
N2 La1 N1 C6 -169.4(2) . . . . ?
N4 La1 N1 C6 -114.4(2) . . . . ?
N5 La1 N1 C6 171.52(18) . . . . ?
O1 La1 N2 C10 -8.4(3) . . . . ?
O3 La1 N2 C10 72.6(2) . . . . ?
O2 La1 N2 C10 -79.9(2) . . . . ?
N7 La1 N2 C10 95.1(2) . . . . ?
N1 La1 N2 C10 -10.3(2) . . . . ?
N8 La1 N2 C10 -154.5(2) . . . . ?
N4 La1 N2 C10 -141.9(2) . . . . ?
N5 La1 N2 C10 159.2(2) . . . . ?
O1 La1 N2 C16 -158.2(2) . . . . ?
O3 La1 N2 C16 -77.1(3) . . . . ?
O2 La1 N2 C16 130.4(3) . . . . ?
N7 La1 N2 C16 -54.7(3) . . . . ?
N1 La1 N2 C16 -160.1(3) . . . . ?
N8 La1 N2 C16 55.7(3) . . . . ?
N4 La1 N2 C16 68.4(3) . . . . ?
N5 La1 N2 C16 9.5(3) . . . . ?
O1 La1 N4 C30 140.6(2) . . . . ?
O3 La1 N4 C30 -44.4(3) . . . . ?
O2 La1 N4 C30 176.8(2) . . . . ?
N7 La1 N4 C30 39.1(2) . . . . ?
N1 La1 N4 C30 -141.8(2) . . . . ?
N8 La1 N4 C30 79.0(2) . . . . ?
N2 La1 N4 C30 -95.1(2) . . . . ?
N5 La1 N4 C30 -0.1(2) . . . . ?
O1 La1 N4 C27 -49.1(2) . . . . ?
O3 La1 N4 C27 125.9(2) . . . . ?
O2 La1 N4 C27 -12.98(19) . . . . ?
N7 La1 N4 C27 -150.60(19) . . . . ?
N1 La1 N4 C27 28.5(2) . . . . ?
N8 La1 N4 C27 -110.7(2) . . . . ?
N2 La1 N4 C27 75.2(2) . . . . ?
N5 La1 N4 C27 170.2(2) . . . . ?
O1 La1 N5 C31 -108.0(2) . . . . ?
O3 La1 N5 C31 164.8(2) . . . . ?
O2 La1 N5 C31 11.1(2) . . . . ?
N7 La1 N5 C31 -131.8(2) . . . . ?
N1 La1 N5 C31 107.4(2) . . . . ?
N8 La1 N5 C31 -69.0(2) . . . . ?
N2 La1 N5 C31 91.0(2) . . . . ?
N4 La1 N5 C31 14.25(19) . . . . ?
O1 La1 N5 C37 35.8(3) . . . . ?
O3 La1 N5 C37 -51.3(3) . . . . ?
O2 La1 N5 C37 154.9(3) . . . . ?
N7 La1 N5 C37 12.1(3) . . . . ?
N1 La1 N5 C37 -108.7(3) . . . . ?
N8 La1 N5 C37 74.8(3) . . . . ?
N2 La1 N5 C37 -125.1(3) . . . . ?
N4 La1 N5 C37 158.1(3) . . . . ?
O1 La1 N7 C51 -83.8(2) . . . . ?
O3 La1 N7 C51 177.1(3) . . . . ?
O2 La1 N7 C51 -35.5(3) . . . . ?
N1 La1 N7 C51 -130.6(2) . . . . ?
N8 La1 N7 C51 2.4(2) . . . . ?
N2 La1 N7 C51 152.9(2) . . . . ?
N4 La1 N7 C51 48.5(3) . . . . ?
N5 La1 N7 C51 83.0(2) . . . . ?
O1 La1 N7 C48 83.3(2) . . . . ?
O3 La1 N7 C48 -15.72(19) . . . . ?
O2 La1 N7 C48 131.6(2) . . . . ?
N1 La1 N7 C48 36.5(2) . . . . ?
N8 La1 N7 C48 169.6(2) . . . . ?
N2 La1 N7 C48 -39.9(2) . . . . ?
N4 La1 N7 C48 -144.39(19) . . . . ?
N5 La1 N7 C48 -109.8(2) . . . . ?
O1 La1 N8 C52 87.8(2) . . . . ?
O3 La1 N8 C52 2.4(2) . . . . ?
O2 La1 N8 C52 166.7(2) . . . . ?
N7 La1 N8 C52 8.1(2) . . . . ?
N1 La1 N8 C52 111.4(2) . . . . ?
N2 La1 N8 C52 -120.4(2) . . . . ?
N4 La1 N8 C52 -133.1(2) . . . . ?
N5 La1 N8 C52 -71.7(2) . . . . ?
O1 La1 N8 C58 -110.6(3) . . . . ?
O3 La1 N8 C58 164.1(2) . . . . ?
O2 La1 N8 C58 -31.7(3) . . . . ?
N7 La1 N8 C58 169.7(3) . . . . ?
N1 La1 N8 C58 -87.0(3) . . . . ?
N2 La1 N8 C58 41.3(4) . . . . ?
N4 La1 N8 C58 28.5(3) . . . . ?
N5 La1 N8 C58 90.0(3) . . . . ?
La1 O1 C1 C2 -165.8(2) . . . . ?
La1 O1 C1 C6 14.0(4) . . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C7 179.4(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C9 N1 C6 C5 -0.3(4) . . . . ?
La1 N1 C6 C5 168.9(2) . . . . ?
C9 N1 C6 C1 179.6(3) . . . . ?
La1 N1 C6 C1 -11.2(3) . . . . ?
C7 C5 C6 N1 0.4(5) . . . . ?
C4 C5 C6 N1 -178.8(3) . . . . ?
C7 C5 C6 C1 -179.6(3) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
O1 C1 C6 N1 -0.1(4) . . . . ?
C2 C1 C6 N1 179.7(3) . . . . ?
O1 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C4 C5 C7 C8 178.8(3) . . . . ?
C6 C5 C7 C8 -0.3(5) . . . . ?
C5 C7 C8 C9 0.2(5) . . . . ?
C6 N1 C9 C8 0.2(5) . . . . ?
La1 N1 C9 C8 -167.8(2) . . . . ?
C6 N1 C9 C10 178.4(3) . . . . ?
La1 N1 C9 C10 10.3(4) . . . . ?
C7 C8 C9 N1 -0.2(5) . . . . ?
C7 C8 C9 C10 -178.1(3) . . . . ?
C16 N2 C10 N3 -0.7(3) . . . . ?
La1 N2 C10 N3 -157.66(19) . . . . ?
C16 N2 C10 C9 177.9(3) . . . . ?
La1 N2 C10 C9 21.0(4) . . . . ?
C11 N3 C10 N2 0.6(4) . . . . ?
C17 N3 C10 N2 165.7(3) . . . . ?
C11 N3 C10 C9 -177.9(3) . . . . ?
C17 N3 C10 C9 -12.8(5) . . . . ?
N1 C9 C10 N2 -20.8(4) . . . . ?
C8 C9 C10 N2 157.3(3) . . . . ?
N1 C9 C10 N3 157.6(3) . . . . ?
C8 C9 C10 N3 -24.3(5) . . . . ?
C10 N3 C11 C12 177.1(4) . . . . ?
C17 N3 C11 C12 10.7(5) . . . . ?
C10 N3 C11 C16 -0.3(3) . . . . ?
C17 N3 C11 C16 -166.7(3) . . . . ?
N3 C11 C12 C13 -176.6(3) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C21 O4 C14 C15 4.5(5) . . . . ?
C21 O4 C14 C13 -174.6(3) . . . . ?
C12 C13 C14 O4 176.9(3) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
O4 C14 C15 C16 -176.4(3) . . . . ?
C13 C14 C15 C16 2.7(5) . . . . ?
C10 N2 C16 C11 0.5(3) . . . . ?
La1 N2 C16 C11 153.0(2) . . . . ?
C10 N2 C16 C15 -177.2(3) . . . . ?
La1 N2 C16 C15 -24.7(5) . . . . ?
N3 C11 C16 N2 -0.1(3) . . . . ?
C12 C11 C16 N2 -177.8(3) . . . . ?
N3 C11 C16 C15 177.8(3) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C14 C15 C16 N2 175.8(3) . . . . ?
C14 C15 C16 C11 -1.7(5) . . . . ?
C10 N3 C17 C18 -62.0(5) . . . . ?
C11 N3 C17 C18 101.0(4) . . . . ?
N3 C17 C18 C19 -49.2(5) . . . . ?
C17 C18 C19 C20 -178.6(4) . . . . ?
La1 O2 C22 C23 169.6(2) . . . . ?
La1 O2 C22 C27 -12.5(4) . . . . ?
O2 C22 C23 C24 179.7(3) . . . . ?
C27 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C28 -179.1(3) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C30 N4 C27 C26 1.1(4) . . . . ?
La1 N4 C27 C26 -169.7(2) . . . . ?
C30 N4 C27 C22 -176.3(3) . . . . ?
La1 N4 C27 C22 12.8(3) . . . . ?
C28 C26 C27 N4 2.9(4) . . . . ?
C25 C26 C27 N4 -177.3(3) . . . . ?
C28 C26 C27 C22 -179.8(3) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
O2 C22 C27 N4 -2.0(4) . . . . ?
C23 C22 C27 N4 176.1(3) . . . . ?
O2 C22 C27 C26 -179.4(3) . . . . ?
C23 C22 C27 C26 -1.3(4) . . . . ?
C25 C26 C28 C29 177.5(3) . . . . ?
C27 C26 C28 C29 -2.8(4) . . . . ?
C26 C28 C29 C30 -1.1(5) . . . . ?
C27 N4 C30 C29 -5.4(4) . . . . ?
La1 N4 C30 C29 164.6(2) . . . . ?
C27 N4 C30 C31 177.3(3) . . . . ?
La1 N4 C30 C31 -12.7(4) . . . . ?
C28 C29 C30 N4 5.4(5) . . . . ?
C28 C29 C30 C31 -177.5(3) . . . . ?
C37 N5 C31 N6 -1.3(3) . . . . ?
La1 N5 C31 N6 152.46(19) . . . . ?
C37 N5 C31 C30 177.5(3) . . . . ?
La1 N5 C31 C30 -28.7(3) . . . . ?
C32 N6 C31 N5 1.2(3) . . . . ?
C38 N6 C31 N5 -171.4(3) . . . . ?
C32 N6 C31 C30 -177.6(3) . . . . ?
C38 N6 C31 C30 9.8(5) . . . . ?
N4 C30 C31 N5 28.7(4) . . . . ?
C29 C30 C31 N5 -148.6(3) . . . . ?
N4 C30 C31 N6 -152.7(3) . . . . ?
C29 C30 C31 N6 30.1(5) . . . . ?
C31 N6 C32 C33 179.6(3) . . . . ?
C38 N6 C32 C33 -7.3(5) . . . . ?
C31 N6 C32 C37 -0.4(3) . . . . ?
C38 N6 C32 C37 172.7(3) . . . . ?
N6 C32 C33 C34 -178.9(3) . . . . ?
C37 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C42 O5 C35 C36 -3.0(5) . . . . ?
C42 O5 C35 C34 177.7(3) . . . . ?
C33 C34 C35 O5 179.0(3) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
O5 C35 C36 C37 -179.1(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C31 N5 C37 C36 -177.9(3) . . . . ?
La1 N5 C37 C36 35.9(5) . . . . ?
C31 N5 C37 C32 1.0(3) . . . . ?
La1 N5 C37 C32 -145.2(2) . . . . ?
C35 C36 C37 N5 179.5(3) . . . . ?
C35 C36 C37 C32 0.7(5) . . . . ?
N6 C32 C37 N5 -0.3(3) . . . . ?
C33 C32 C37 N5 179.6(3) . . . . ?
N6 C32 C37 C36 178.7(3) . . . . ?
C33 C32 C37 C36 -1.4(5) . . . . ?
C31 N6 C38 C39 -107.5(4) . . . . ?
C32 N6 C38 C39 81.0(4) . . . . ?
N6 C38 C39 C40 175.5(3) . . . . ?
C38 C39 C40 C41 -71.3(4) . . . . ?
La1 O3 C43 C44 164.5(3) . . . . ?
La1 O3 C43 C48 -16.4(4) . . . . ?
O3 C43 C44 C45 -179.4(3) . . . . ?
C48 C43 C44 C45 1.6(5) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C46 C47 C49 -178.0(3) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C51 N7 C48 C47 1.7(5) . . . . ?
La1 N7 C48 C47 -166.2(2) . . . . ?
C51 N7 C48 C43 -177.4(3) . . . . ?
La1 N7 C48 C43 14.7(3) . . . . ?
C46 C47 C48 N7 -179.6(3) . . . . ?
C49 C47 C48 N7 -0.6(5) . . . . ?
C46 C47 C48 C43 -0.6(5) . . . . ?
C49 C47 C48 C43 178.4(3) . . . . ?
O3 C43 C48 N7 -0.7(4) . . . . ?
C44 C43 C48 N7 178.4(3) . . . . ?
O3 C43 C48 C47 -179.8(3) . . . . ?
C44 C43 C48 C47 -0.7(5) . . . . ?
C46 C47 C49 C50 178.5(3) . . . . ?
C48 C47 C49 C50 -0.3(5) . . . . ?
C47 C49 C50 C51 0.3(5) . . . . ?
C48 N7 C51 C50 -1.8(4) . . . . ?
La1 N7 C51 C50 164.8(2) . . . . ?
C48 N7 C51 C52 -177.6(3) . . . . ?
La1 N7 C51 C52 -11.1(4) . . . . ?
C49 C50 C51 N7 0.8(5) . . . . ?
C49 C50 C51 C52 176.1(3) . . . . ?
C58 N8 C52 N9 -0.9(3) . . . . ?
La1 N8 C52 N9 165.39(19) . . . . ?
C58 N8 C52 C51 176.1(3) . . . . ?
La1 N8 C52 C51 -17.6(4) . . . . ?
C53 N9 C52 N8 0.1(4) . . . . ?
C59 N9 C52 N8 -174.7(3) . . . . ?
C53 N9 C52 C51 -176.6(3) . . . . ?
C59 N9 C52 C51 8.6(5) . . . . ?
N7 C51 C52 N8 18.7(4) . . . . ?
C50 C51 C52 N8 -157.0(3) . . . . ?
N7 C51 C52 N9 -164.8(3) . . . . ?
C50 C51 C52 N9 19.5(5) . . . . ?
C52 N9 C53 C58 0.7(3) . . . . ?
C59 N9 C53 C58 176.0(3) . . . . ?
C52 N9 C53 C54 179.7(3) . . . . ?
C59 N9 C53 C54 -5.0(6) . . . . ?
N9 C53 C54 C55 -178.0(3) . . . . ?
C58 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C56 2.0(5) . . . . ?
C63 O6 C56 C57 1.9(5) . . . . ?
C63 O6 C56 C55 -176.2(3) . . . . ?
C54 C55 C56 C57 -2.5(5) . . . . ?
C54 C55 C56 O6 175.7(3) . . . . ?
O6 C56 C57 C58 -177.9(3) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C52 N8 C58 C53 1.3(3) . . . . ?
La1 N8 C58 C53 -162.1(2) . . . . ?
C52 N8 C58 C57 -175.5(3) . . . . ?
La1 N8 C58 C57 21.0(5) . . . . ?
N9 C53 C58 N8 -1.3(3) . . . . ?
C54 C53 C58 N8 179.6(3) . . . . ?
N9 C53 C58 C57 175.8(3) . . . . ?
C54 C53 C58 C57 -3.3(5) . . . . ?
C56 C57 C58 N8 179.3(3) . . . . ?
C56 C57 C58 C53 2.8(5) . . . . ?
C52 N9 C59 C60 73.0(5) . . . . ?
C53 N9 C59 C60 -101.0(4) . . . . ?
N9 C59 C60 C61 75.2(4) . . . . ?
C59 C60 C61 C62 73.0(4) . . . . ?
