#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/82/4078202.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_4078202
loop_
_publ_author_name
'Deacon, Glen B.'
'Gardiner, Michael G.'
'Junk, Peter C.'
'Townley, Josh P.'
'Wang, Jun'
_publ_section_title
;
 Rare-Earth Metalation of Calix[4]pyrrole/Calix[4]arene Free of
 Alkali-Metal Companions
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3857
_journal_paper_doi               10.1021/om2011134
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C88 H130 La2 N8 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C88 H130 La2 N8 O4'
_chemical_formula_weight         1641.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.0350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6071(3)
_cell_length_b                   14.4245(3)
_cell_length_c                   19.1631(4)
_cell_measurement_temperature    123(1)
_cell_volume                     4078.19(15)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34956
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.7727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.107
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                7716
_reflns_number_total             9300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011134_si_005.cif
_cod_data_source_block           D:\compoundfive.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4078.19(14)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4078202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.925994(12) 0.591794(13) 0.047263(10) 0.01439(7) Uani 1 1 d . . .
C40 C 0.8131(15) 0.5916(16) 0.2085(12) 0.043(7) Uani 0.50 1 d PD A 1
H40A H 0.8757 0.6145 0.2324 0.051 Uiso 0.50 1 calc PR A 1
H40B H 0.8139 0.5485 0.1685 0.051 Uiso 0.50 1 calc PR A 1
N1 N 1.04031(17) 0.43705(18) 0.07129(15) 0.0140(5) Uani 1 1 d . . .
C1 C 1.0984(2) 0.5089(2) 0.10600(17) 0.0137(6) Uani 1 1 d . . .
H1 H 1.1431 0.5353 0.0882 0.016 Uiso 1 1 calc R . .
C50 C 0.8206(15) 0.5886(13) 0.2044(11) 0.033(6) Uani 0.50 1 d PD B 2
H50A H 0.8782 0.6196 0.2070 0.039 Uiso 0.50 1 calc PR B 2
H50B H 0.8141 0.5308 0.1752 0.039 Uiso 0.50 1 calc PR B 2
N2 N 0.99085(17) 0.71183(19) 0.14432(15) 0.0164(6) Uani 1 1 d . . .
C2 C 1.0823(2) 0.5365(2) 0.16977(17) 0.0147(6) Uani 1 1 d . . .
O3 O 0.5016(4) 0.7694(5) 0.1263(7) 0.038(3) Uani 0.50 1 d PD C 1
N3 N 0.77356(18) 0.70056(19) 0.04230(16) 0.0144(6) Uani 1 1 d . . .
C3 C 1.0111(2) 0.4789(2) 0.17437(18) 0.0152(6) Uani 1 1 d . . .
H3 H 0.990(2) 0.481(2) 0.206(2) 0.009(9) Uiso 1 1 d . . .
O4 O 0.4795(7) 0.9102(8) 0.0612(7) 0.104(4) Uani 0.50 1 d PDU D 2
N4 N 0.80537(17) 0.47288(19) 0.03690(15) 0.0151(5) Uani 1 1 d . . .
C4 C 0.9879(2) 0.4184(2) 0.11496(17) 0.0136(6) Uani 1 1 d . . .
C5 C 1.1232(2) 0.6179(2) 0.21908(18) 0.0175(7) Uani 1 1 d . . .
C6 C 1.1657(2) 0.5851(3) 0.29969(19) 0.0248(8) Uani 1 1 d . . .
H6A H 1.1860 0.6402 0.3317 0.030 Uiso 1 1 calc R . .
H6B H 1.1184 0.5536 0.3151 0.030 Uiso 1 1 calc R . .
C7 C 1.2458(3) 0.5194(3) 0.3125(2) 0.0374(10) Uani 1 1 d . . .
H7A H 1.2285 0.4678 0.2774 0.056 Uiso 1 1 calc R . .
H7B H 1.2636 0.4952 0.3630 0.056 Uiso 1 1 calc R . .
H7C H 1.2969 0.5529 0.3053 0.056 Uiso 1 1 calc R . .
C8 C 1.1948(2) 0.6653(2) 0.19066(19) 0.0211(7) Uani 1 1 d . . .
H8A H 1.2442 0.6206 0.1944 0.025 Uiso 1 1 calc R . .
H8B H 1.1660 0.6807 0.1378 0.025 Uiso 1 1 calc R . .
C9 C 1.2359(3) 0.7532(3) 0.2320(2) 0.0342(10) Uani 1 1 d . . .
H9A H 1.1872 0.7958 0.2327 0.051 Uiso 1 1 calc R . .
H9B H 1.2744 0.7829 0.2071 0.051 Uiso 1 1 calc R . .
H9C H 1.2723 0.7374 0.2827 0.051 Uiso 1 1 calc R . .
C10 C 1.0484(2) 0.6865(2) 0.21371(18) 0.0179(7) Uani 1 1 d . . .
C11 C 1.0310(2) 0.7387(3) 0.2669(2) 0.0266(8) Uani 1 1 d . . .
H11 H 1.0607 0.7342 0.3187 0.032 Uiso 1 1 calc R . .
C12 C 0.9602(3) 0.8012(3) 0.2303(2) 0.0285(8) Uani 1 1 d . . .
H12 H 0.9333 0.8464 0.2528 0.034 Uiso 1 1 calc R . .
C13 C 0.9383(2) 0.7837(2) 0.15623(19) 0.0198(7) Uani 1 1 d . . .
C14 C 0.8772(2) 0.8362(2) 0.09045(19) 0.0186(7) Uani 1 1 d . . .
C15 C 0.8049(2) 0.8906(2) 0.1131(2) 0.0235(8) Uani 1 1 d . . .
H15A H 0.7695 0.8462 0.1320 0.028 Uiso 1 1 calc R . .
H15B H 0.8362 0.9332 0.1540 0.028 Uiso 1 1 calc R . .
C16 C 0.7398(3) 0.9467(3) 0.0510(2) 0.0324(9) Uani 1 1 d . . .
H16A H 0.7735 0.9948 0.0348 0.049 Uiso 1 1 calc R . .
H16B H 0.6941 0.9758 0.0688 0.049 Uiso 1 1 calc R . .
H16C H 0.7099 0.9056 0.0095 0.049 Uiso 1 1 calc R . .
C17 C 0.9353(2) 0.9022(2) 0.0601(2) 0.0253(8) Uani 1 1 d . . .
H17A H 0.9792 0.8645 0.0448 0.030 Uiso 1 1 calc R . .
H17B H 0.8950 0.9336 0.0155 0.030 Uiso 1 1 calc R . .
C18 C 0.9873(3) 0.9758(3) 0.1144(3) 0.0401(11) Uani 1 1 d . . .
H18A H 0.9444 1.0161 0.1276 0.060 Uiso 1 1 calc R . .
H18B H 1.0237 1.0129 0.0917 0.060 Uiso 1 1 calc R . .
H18C H 1.0273 0.9457 0.1590 0.060 Uiso 1 1 calc R . .
C19 C 0.8305(2) 0.7684(2) 0.03078(18) 0.0153(6) Uani 1 1 d . . .
C20 C 0.8322(2) 0.7566(2) -0.03982(18) 0.0174(7) Uani 1 1 d . . .
H20 H 0.8663 0.7924 -0.0630 0.021 Uiso 1 1 calc R . .
C21 C 0.7737(2) 0.6807(2) -0.07228(18) 0.0164(6) Uani 1 1 d . . .
H21 H 0.7624 0.6569 -0.1207 0.020 Uiso 1 1 calc R . .
C22 C 0.7368(2) 0.6483(2) -0.02099(17) 0.0140(6) Uani 1 1 d . . .
C23 C 0.6688(2) 0.5723(2) -0.02522(18) 0.0152(6) Uani 1 1 d . . .
C24 C 0.6342(2) 0.5374(2) -0.10596(19) 0.0207(7) Uani 1 1 d . . .
H24A H 0.6140 0.5915 -0.1390 0.025 Uiso 1 1 calc R . .
H24B H 0.6855 0.5084 -0.1175 0.025 Uiso 1 1 calc R . .
C25 C 0.5565(3) 0.4676(3) -0.1230(2) 0.0328(9) Uani 1 1 d . . .
H25A H 0.5727 0.4173 -0.0866 0.049 Uiso 1 1 calc R . .
H25B H 0.5452 0.4421 -0.1725 0.049 Uiso 1 1 calc R . .
H25C H 0.5017 0.4987 -0.1206 0.049 Uiso 1 1 calc R . .
C26 C 0.5905(2) 0.6116(2) -0.00076(19) 0.0190(7) Uani 1 1 d . . .
H26A H 0.5470 0.5610 -0.0026 0.023 Uiso 1 1 calc R . .
H26B H 0.6159 0.6321 0.0512 0.023 Uiso 1 1 calc R . .
C27 C 0.5393(2) 0.6921(3) -0.0470(2) 0.0238(8) Uani 1 1 d . . .
H27A H 0.5820 0.7416 -0.0476 0.036 Uiso 1 1 calc R . .
H27B H 0.4946 0.7158 -0.0255 0.036 Uiso 1 1 calc R . .
H27C H 0.5083 0.6709 -0.0975 0.036 Uiso 1 1 calc R . .
C28 C 0.7152(2) 0.4942(2) 0.02601(19) 0.0175(7) Uani 1 1 d . . .
C29 C 0.6787(2) 0.4316(3) 0.0619(2) 0.0273(8) Uani 1 1 d . . .
H29 H 0.6186 0.4319 0.0637 0.033 Uiso 1 1 calc R . .
C30 C 0.7473(2) 0.3664(3) 0.0957(2) 0.0263(8) Uani 1 1 d . . .
H30 H 0.7421 0.3143 0.1244 0.032 Uiso 1 1 calc R . .
C31 C 0.8234(2) 0.3929(2) 0.07909(19) 0.0176(7) Uani 1 1 d . . .
C32 C 0.9141(2) 0.3454(2) 0.09604(18) 0.0151(6) Uani 1 1 d . . .
C33 C 0.9301(2) 0.2803(2) 0.1629(2) 0.0223(7) Uani 1 1 d . . .
H33A H 0.9273 0.3174 0.2056 0.027 Uiso 1 1 calc R . .
H33B H 0.8803 0.2344 0.1514 0.027 Uiso 1 1 calc R . .
C34 C 1.0199(2) 0.2288(3) 0.1848(2) 0.0296(9) Uani 1 1 d . . .
H34A H 1.0196 0.1845 0.1460 0.044 Uiso 1 1 calc R . .
H34B H 1.0287 0.1955 0.2312 0.044 Uiso 1 1 calc R . .
H34C H 1.0694 0.2733 0.1914 0.044 Uiso 1 1 calc R . .
C35 C 0.9175(2) 0.2903(2) 0.02730(19) 0.0189(7) Uani 1 1 d . . .
H35A H 0.9075 0.3342 -0.0143 0.023 Uiso 1 1 calc R . .
H35B H 0.9791 0.2641 0.0381 0.023 Uiso 1 1 calc R . .
C36 C 0.8492(3) 0.2121(3) 0.0029(2) 0.0299(9) Uani 1 1 d . . .
H36A H 0.8631 0.1641 0.0412 0.045 Uiso 1 1 calc R . .
H36B H 0.8523 0.1854 -0.0432 0.045 Uiso 1 1 calc R . .
H36C H 0.7881 0.2363 -0.0050 0.045 Uiso 1 1 calc R . .
O1 O 0.7545(6) 0.6687(6) 0.1776(5) 0.023(2) Uani 0.50 1 d PDU A 1
C43 C 0.7275(7) 0.6958(6) 0.2372(5) 0.033(2) Uani 0.50 1 d PDU A 1
H43A H 0.6605 0.6994 0.2214 0.040 Uiso 0.50 1 calc PR A 1
H43B H 0.7521 0.7581 0.2541 0.040 Uiso 0.50 1 calc PR A 1
C42 C 0.7605(10) 0.6284(8) 0.2992(7) 0.073(4) Uani 0.50 1 d PDU A 1
H42A H 0.7133 0.6167 0.3224 0.087 Uiso 0.50 1 calc PR A 1
H42B H 0.8156 0.6521 0.3373 0.087 Uiso 0.50 1 calc PR A 1
C41 C 0.7814(11) 0.5406(10) 0.2646(9) 0.077(5) Uani 0.50 1 d PDU A 1
H41A H 0.8299 0.5031 0.2994 0.092 Uiso 0.50 1 calc PR A 1
H41B H 0.7271 0.5020 0.2417 0.092 Uiso 0.50 1 calc PR A 1
O2 O 0.7429(6) 0.6500(6) 0.1744(5) 0.019(2) Uani 0.50 1 d PDU B 2
C53 C 0.6926(6) 0.6735(6) 0.2207(5) 0.032(2) Uani 0.50 1 d PDU B 2
H53A H 0.6269 0.6753 0.1929 0.038 Uiso 0.50 1 calc PR B 2
H53B H 0.7117 0.7343 0.2446 0.038 Uiso 0.50 1 calc PR B 2
C52 C 0.7144(6) 0.5985(7) 0.2751(5) 0.040(2) Uani 0.50 1 d PDU B 2
H52A H 0.6723 0.5456 0.2579 0.049 Uiso 0.50 1 calc PR B 2
H52B H 0.7113 0.6203 0.3232 0.049 Uiso 0.50 1 calc PR B 2
C51 C 0.8145(7) 0.5702(8) 0.2813(5) 0.036(2) Uani 0.50 1 d PD B 2
H51A H 0.8592 0.6082 0.3190 0.043 Uiso 0.50 1 calc PR B 2
H51B H 0.8257 0.5039 0.2947 0.043 Uiso 0.50 1 calc PR B 2
C60 C 0.5405(13) 0.8601(11) 0.1319(13) 0.109(9) Uani 0.50 1 d PDU C 1
H60A H 0.5855 0.8601 0.1056 0.131 Uiso 0.50 1 calc PR C 1
H60B H 0.5735 0.8730 0.1846 0.131 Uiso 0.50 1 calc PR C 1
C61 C 0.4758(9) 0.9368(10) 0.1023(10) 0.087(4) Uani 0.50 1 d PDU C 1
H61A H 0.4700 0.9531 0.0508 0.104 Uiso 0.50 1 calc PR C 1
H61B H 0.4896 0.9927 0.1339 0.104 Uiso 0.50 1 calc PR C 1
C62 C 0.3939(7) 0.8824(7) 0.1084(7) 0.055(3) Uani 0.50 1 d PDU C 1
H62A H 0.3888 0.8914 0.1581 0.066 Uiso 0.50 1 calc PR C 1
H62B H 0.3377 0.9060 0.0715 0.066 Uiso 0.50 1 calc PR C 1
C63 C 0.4048(5) 0.7812(6) 0.0954(6) 0.038(2) Uani 0.50 1 d PD C 1
H63A H 0.3724 0.7423 0.1213 0.046 Uiso 0.50 1 calc PR C 1
H63B H 0.3827 0.7661 0.0420 0.046 Uiso 0.50 1 calc PR C 1
C70 C 0.3957(6) 0.8658(8) 0.0573(6) 0.052(3) Uani 0.50 1 d PD D 2
H70A H 0.3758 0.8223 0.0151 0.062 Uiso 0.50 1 calc PR D 2
H70B H 0.3472 0.9119 0.0529 0.062 Uiso 0.50 1 calc PR D 2
C71 C 0.4194(12) 0.8158(14) 0.1283(9) 0.099(6) Uani 0.50 1 d PDU D 2
H71A H 0.4303 0.8595 0.1702 0.119 Uiso 0.50 1 calc PR D 2
H71B H 0.3710 0.7718 0.1290 0.119 Uiso 0.50 1 calc PR D 2
C72 C 0.5019(17) 0.7672(16) 0.131(2) 0.129(13) Uani 0.50 1 d PDU D 2
H72A H 0.4909 0.7165 0.0943 0.155 Uiso 0.50 1 calc PR D 2
H72B H 0.5354 0.7433 0.1809 0.155 Uiso 0.50 1 calc PR D 2
C73 C 0.5464(6) 0.8480(7) 0.1108(7) 0.034(2) Uani 0.50 1 d PD D 2
H73A H 0.5809 0.8822 0.1561 0.041 Uiso 0.50 1 calc PR D 2
H73B H 0.5897 0.8267 0.0863 0.041 Uiso 0.50 1 calc PR D 2
H3A H 0.762(2) 0.695(2) 0.0779(19) 0.004(8) Uiso 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
N2 La1 N4 130.10(9) . .
N2 La1 N1 129.05(9) . 3_765
N4 La1 N1 100.79(8) . 3_765
N2 La1 N1 110.36(8) . .
N4 La1 N1 83.64(8) . .
N1 La1 N1 73.05(9) 3_765 .
N2 La1 C1 83.96(9) . .
N4 La1 C1 109.60(9) . .
N1 La1 C1 80.67(9) 3_765 .
N1 La1 C1 28.72(8) . .
N2 La1 N3 76.86(8) . .
N4 La1 N3 76.99(8) . .
N1 La1 N3 118.74(8) 3_765 .
N1 La1 N3 158.82(8) . .
C1 La1 N3 158.71(9) . .
N2 La1 C4 105.98(9) . .
N4 La1 C4 64.41(8) . .
N1 La1 C4 97.25(9) 3_765 .
N1 La1 C4 28.20(8) . .
C1 La1 C4 46.05(9) . .
N3 La1 C4 131.46(8) . .
N2 La1 C3 78.39(9) . .
N4 La1 C3 78.85(9) . .
N1 La1 C3 119.66(9) 3_765 .
N1 La1 C3 46.72(9) . .
C1 La1 C3 45.88(9) . .
N3 La1 C3 119.68(9) . .
C4 La1 C3 28.08(9) . .
N2 La1 C2 63.74(9) . .
N4 La1 C2 106.78(9) . .
N1 La1 C2 108.45(9) 3_765 .
N1 La1 C2 47.40(8) . .
C1 La1 C2 28.00(9) . .
N3 La1 C2 131.19(9) . .
C4 La1 C2 46.74(9) . .
C3 La1 C2 28.40(9) . .
N2 La1 C19 62.89(9) . .
N4 La1 C19 104.18(8) . .
N1 La1 C19 107.17(9) 3_765 .
N1 La1 C19 171.84(8) . .
C1 La1 C19 143.20(9) . .
N3 La1 C19 27.90(8) . .
C4 La1 C19 154.84(9) . .
C3 La1 C19 131.78(9) . .
C2 La1 C19 126.51(9) . .
N2 La1 C22 104.13(9) . .
N4 La1 C22 62.17(9) . .
N1 La1 C22 96.86(8) 3_765 .
N1 La1 C22 142.26(8) . .
C1 La1 C22 170.97(9) . .
N3 La1 C22 27.76(8) . .
C4 La1 C22 126.35(9) . .
C3 La1 C22 131.07(9) . .
C2 La1 C22 154.18(9) . .
C19 La1 C22 45.83(9) . .
N2 La1 C20 82.57(9) . .
N4 La1 C20 106.31(8) . .
N1 La1 C20 80.62(9) 3_765 .
N1 La1 C20 153.24(8) . .
C1 La1 C20 141.92(9) . .
N3 La1 C20 44.60(8) . .
C4 La1 C20 170.07(9) . .
C3 La1 C20 158.31(9) . .
C2 La1 C20 143.14(9) . .
C19 La1 C20 26.80(9) . .
C22 La1 C20 44.97(9) . .
O1 C40 C41 110.9(15) . .
O1 C40 H40A 109.5 . .
C41 C40 H40A 109.5 . .
O1 C40 H40B 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C4 N1 C1 106.2(3) . .
C4 N1 La1 148.7(2) . 3_765
C1 N1 La1 104.92(19) . 3_765
C4 N1 La1 77.42(17) . .
C1 N1 La1 76.49(16) . .
La1 N1 La1 106.95(9) 3_765 .
C2 C1 N1 111.0(3) . .
C2 C1 La1 78.83(18) . .
N1 C1 La1 74.79(16) . .
C2 C1 H1 124.5 . .
N1 C1 H1 124.5 . .
La1 C1 H1 113.7 . .
O2 C50 C51 100.4(12) . .
O2 C50 H50A 111.7 . .
C51 C50 H50A 111.7 . .
O2 C50 H50B 111.7 . .
C51 C50 H50B 111.7 . .
H50A C50 H50B 109.5 . .
C13 N2 C10 105.8(3) . .
C13 N2 La1 121.5(2) . .
C10 N2 La1 120.6(2) . .
C1 C2 C3 105.0(3) . .
C1 C2 C5 127.9(3) . .
C3 C2 C5 126.7(3) . .
C1 C2 La1 73.17(17) . .
C3 C2 La1 74.95(18) . .
C5 C2 La1 111.45(19) . .
C60 O3 C63 106.6(10) . .
C22 N3 C19 110.4(3) . .
C22 N3 La1 80.26(17) . .
C19 N3 La1 79.70(17) . .
C22 N3 H3A 125(3) . .
C19 N3 H3A 124(3) . .
La1 N3 H3A 111(2) . .
C4 C3 C2 108.6(3) . .
C4 C3 La1 74.65(18) . .
C2 C3 La1 76.65(18) . .
C4 C3 H3 127(3) . .
C2 C3 H3 124(3) . .
La1 C3 H3 116(3) . .
C70 O4 C73 101.8(8) . .
C31 N4 C28 106.0(3) . .
C31 N4 La1 121.3(2) . .
C28 N4 La1 124.0(2) . .
N1 C4 C3 109.2(3) . .
N1 C4 C32 123.2(3) . .
C3 C4 C32 127.5(3) . .
N1 C4 La1 74.38(17) . .
C3 C4 La1 77.27(19) . .
C32 C4 La1 112.63(19) . .
C10 C5 C2 107.9(3) . .
C10 C5 C6 109.9(3) . .
C2 C5 C6 110.1(3) . .
C10 C5 C8 108.5(3) . .
C2 C5 C8 109.2(3) . .
C6 C5 C8 111.3(3) . .
C7 C6 C5 114.4(3) . .
C7 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
C7 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C5 114.4(3) . .
C9 C8 H8A 108.6 . .
C5 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C5 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N2 110.3(3) . .
C11 C10 C5 130.5(3) . .
N2 C10 C5 118.8(3) . .
C10 C11 C12 107.1(3) . .
C10 C11 H11 126.5 . .
C12 C11 H11 126.5 . .
C13 C12 C11 106.5(3) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 N2 110.3(3) . .
C12 C13 C14 130.3(3) . .
N2 C13 C14 118.9(3) . .
C19 C14 C13 109.0(3) . .
C19 C14 C15 109.0(3) . .
C13 C14 C15 109.8(3) . .
C19 C14 C17 108.2(3) . .
C13 C14 C17 109.5(3) . .
C15 C14 C17 111.3(3) . .
C16 C15 C14 114.4(3) . .
C16 C15 H15A 108.7 . .
C14 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C14 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C14 114.6(3) . .
C18 C17 H17A 108.6 . .
C14 C17 H17A 108.6 . .
C18 C17 H17B 108.6 . .
C14 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 N3 106.8(3) . .
C20 C19 C14 132.1(3) . .
N3 C19 C14 121.1(3) . .
C20 C19 La1 79.88(19) . .
N3 C19 La1 72.40(16) . .
C14 C19 La1 112.48(19) . .
C19 C20 C21 108.0(3) . .
C19 C20 La1 73.32(18) . .
C21 C20 La1 76.22(18) . .
C19 C20 H20 126.0 . .
C21 C20 H20 126.0 . .
La1 C20 H20 116.5 . .
C22 C21 C20 107.8(3) . .
C22 C21 La1 73.79(18) . .
C20 C21 La1 76.15(18) . .
C22 C21 H21 126.1 . .
C20 C21 H21 126.1 . .
La1 C21 H21 116.1 . .
C21 C22 N3 106.9(3) . .
C21 C22 C23 131.3(3) . .
N3 C22 C23 121.7(3) . .
C21 C22 La1 79.46(18) . .
N3 C22 La1 71.98(16) . .
C23 C22 La1 114.27(19) . .
C22 C23 C28 109.0(2) . .
C22 C23 C24 107.4(3) . .
C28 C23 C24 110.1(3) . .
C22 C23 C26 109.1(3) . .
C28 C23 C26 109.5(3) . .
C24 C23 C26 111.7(3) . .
C25 C24 C23 114.9(3) . .
C25 C24 H24A 108.5 . .
C23 C24 H24A 108.5 . .
C25 C24 H24B 108.5 . .
C23 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C23 114.8(3) . .
C27 C26 H26A 108.6 . .
C23 C26 H26A 108.6 . .
C27 C26 H26B 108.6 . .
C23 C26 H26B 108.6 . .
H26A C26 H26B 107.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N4 110.3(3) . .
C29 C28 C23 128.9(3) . .
N4 C28 C23 120.6(3) . .
C28 C29 C30 107.0(3) . .
C28 C29 H29 126.5 . .
C30 C29 H29 126.5 . .
C31 C30 C29 106.9(3) . .
C31 C30 H30 126.6 . .
C29 C30 H30 126.6 . .
C30 C31 N4 109.9(3) . .
C30 C31 C32 129.9(3) . .
N4 C31 C32 120.1(3) . .
C31 C32 C4 108.8(3) . .
C31 C32 C33 109.9(3) . .
C4 C32 C33 108.7(3) . .
C31 C32 C35 109.8(3) . .
C4 C32 C35 109.0(3) . .
C33 C32 C35 110.7(3) . .
C34 C33 C32 114.3(3) . .
C34 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C32 115.3(3) . .
C36 C35 H35A 108.5 . .
C32 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C32 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C43 O1 C40 101.6(11) . .
O1 C43 C42 110.6(8) . .
O1 C43 H43A 109.5 . .
C42 C43 H43A 109.5 . .
O1 C43 H43B 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 108.1 . .
C43 C42 C41 105.3(10) . .
C43 C42 H42A 110.7 . .
C41 C42 H42A 110.7 . .
C43 C42 H42B 110.7 . .
C41 C42 H42B 110.7 . .
H42A C42 H42B 108.8 . .
C40 C41 C42 94.1(13) . .
C40 C41 H41A 112.9 . .
C42 C41 H41A 112.9 . .
C40 C41 H41B 112.9 . .
C42 C41 H41B 112.9 . .
H41A C41 H41B 110.3 . .
C53 O2 C50 117.5(10) . .
O2 C53 C52 103.0(7) . .
O2 C53 H53A 111.2 . .
C52 C53 H53A 111.2 . .
O2 C53 H53B 111.2 . .
C52 C53 H53B 111.2 . .
H53A C53 H53B 109.1 . .
C53 C52 C51 103.8(7) . .
C53 C52 H52A 111.0 . .
C51 C52 H52A 111.0 . .
C53 C52 H52B 111.0 . .
C51 C52 H52B 111.0 . .
H52A C52 H52B 109.0 . .
C50 C51 C52 104.6(10) . .
C50 C51 H51A 110.8 . .
C52 C51 H51A 110.8 . .
C50 C51 H51B 110.8 . .
C52 C51 H51B 110.8 . .
H51A C51 H51B 108.9 . .
O3 C60 C61 115.8(15) . .
O3 C60 H60A 108.3 . .
C61 C60 H60A 108.3 . .
O3 C60 H60B 108.3 . .
C61 C60 H60B 108.3 . .
H60A C60 H60B 107.4 . .
C60 C61 C62 94.0(12) . .
C60 C61 H61A 112.9 . .
C62 C61 H61A 112.9 . .
C60 C61 H61B 112.9 . .
C62 C61 H61B 112.9 . .
H61A C61 H61B 110.3 . .
C63 C62 C61 110.0(10) . .
C63 C62 H62A 109.7 . .
C61 C62 H62A 109.7 . .
C63 C62 H62B 109.7 . .
C61 C62 H62B 109.7 . .
H62A C62 H62B 108.2 . .
O3 C63 C62 101.8(8) . .
O3 C63 H63A 111.4 . .
C62 C63 H63A 111.4 . .
O3 C63 H63B 111.4 . .
C62 C63 H63B 111.4 . .
H63A C63 H63B 109.3 . .
O4 C70 C71 102.7(10) . .
O4 C70 H70A 111.2 . .
C71 C70 H70A 111.2 . .
O4 C70 H70B 111.2 . .
C71 C70 H70B 111.2 . .
H70A C70 H70B 109.1 . .
C72 C71 C70 102.8(18) . .
C72 C71 H71A 111.2 . .
C70 C71 H71A 111.2 . .
C72 C71 H71B 111.2 . .
C70 C71 H71B 111.2 . .
H71A C71 H71B 109.1 . .
C71 C72 C73 95.6(15) . .
C71 C72 H72A 112.6 . .
C73 C72 H72A 112.6 . .
C71 C72 H72B 112.6 . .
C73 C72 H72B 112.6 . .
H72A C72 H72B 110.1 . .
O4 C73 C72 111.0(13) . .
O4 C73 H73A 109.4 . .
C72 C73 H73A 109.4 . .
O4 C73 H73B 109.4 . .
C72 C73 H73B 109.4 . .
H73A C73 H73B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 N2 2.501(3) .
La1 N4 2.506(3) .
La1 N1 2.528(3) 3_765
La1 N1 2.800(3) .
La1 C1 2.822(3) .
La1 N3 2.825(3) .
La1 C4 2.838(3) .
La1 C3 2.871(3) .
La1 C2 2.892(3) .
La1 C19 2.916(3) .
La1 C22 2.928(3) .
La1 C20 2.997(3) .
C40 O1 1.438(15) .
C40 C41 1.514(16) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
N1 C4 1.374(4) .
N1 C1 1.394(4) .
N1 La1 2.528(3) 3_765
C1 C2 1.384(4) .
C1 H1 0.9500 .
C50 O2 1.459(14) .
C50 C51 1.532(16) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N2 C13 1.387(4) .
N2 C10 1.389(4) .
C2 C3 1.414(4) .
C2 C5 1.512(4) .
O3 C60 1.431(15) .
O3 C63 1.443(9) .
N3 C22 1.384(4) .
N3 C19 1.387(4) .
N3 H3A 0.76(3) .
C3 C4 1.385(4) .
C3 H3 0.78(4) .
O4 C70 1.436(12) .
O4 C73 1.467(12) .
N4 C31 1.384(4) .
N4 C28 1.389(4) .
C4 C32 1.515(4) .
C5 C10 1.508(4) .
C5 C6 1.543(5) .
C5 C8 1.552(5) .
C6 C7 1.524(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.521(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.364(5) .
C11 C12 1.422(5) .
C11 H11 0.9500 .
C12 C13 1.371(5) .
C12 H12 0.9500 .
C13 C14 1.512(5) .
C14 C19 1.501(4) .
C14 C15 1.548(5) .
C14 C17 1.552(5) .
C15 C16 1.521(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.523(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.373(5) .
C20 C21 1.432(5) .
C20 H20 0.9500 .
C21 C22 1.373(4) .
C21 H21 0.9500 .
C22 C23 1.510(4) .
C23 C28 1.514(4) .
C23 C24 1.547(5) .
C23 C26 1.551(4) .
C24 C25 1.527(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.521(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.366(5) .
C29 C30 1.414(5) .
C29 H29 0.9500 .
C30 C31 1.380(5) .
C30 H30 0.9500 .
C31 C32 1.511(4) .
C32 C33 1.541(4) .
C32 C35 1.553(5) .
C33 C34 1.520(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.518(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O1 C43 1.397(11) .
C43 C42 1.492(12) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42 C41 1.513(14) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O2 C53 1.405(11) .
C53 C52 1.462(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C52 C51 1.582(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C60 C61 1.479(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.535(14) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.501(12) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C70 C71 1.476(14) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.453(18) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.471(17) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
