#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323008.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_4323008
loop_
_publ_author_name
'Peter W. Roesky'
_publ_contact_author
;
        Peter W. Roesky
        Institut für Anorganische Chemie
        Universität Karlsruhe
        Engesserstr. Geb.30.45
        76128 Karlsruhe
        Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@achibm6.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '049 721 661921'
_publ_contact_author_phone       '049 721 608-2855'
_publ_section_title
;
 Bridged Aminotroponiminate Complexes of Lanthanum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4507
_journal_page_last               4511
_journal_paper_doi               10.1021/ic980474n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C77 H100 La2 N12 O2'
_chemical_formula_weight         1503.51
_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
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 102.211(8)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            4
_cell_length_a                   19.860(2)
_cell_length_b                   17.691(3)
_cell_length_c                   21.333(3)
_cell_measurement_temperature    203(2)
_cell_volume                     7325.6(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE STADI/IV'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11506
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.204
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             3104
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.146
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0291P)²+11.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1592
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          7077
_reflns_number_total             11506
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980474n_2.cif
_cod_data_source_block           pr135a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0291P)^2^+11.5142P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0291P)^2^+11.5142P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7325.8(17)
_cod_database_code               4323008
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
La1 La 0.25574(3) 0.63130(3) 0.48071(3) 0.02624(15) Uani 1 d . .
La2 La 0.23067(3) 1.11218(3) 0.56105(3) 0.02636(15) Uani 1 d . .
N1 N 0.2995(4) 0.5192(5) 0.4222(4) 0.035(2) Uani 1 d . .
N2 N 0.1707(4) 0.5609(4) 0.3980(4) 0.031(2) Uani 1 d . .
N3 N 0.2112(4) 0.7290(4) 0.3951(4) 0.029(2) Uani 1 d . .
N4 N 0.3430(4) 0.7241(4) 0.4483(4) 0.034(2) Uani 1 d . .
N5 N 0.1809(4) 0.5871(4) 0.5613(4) 0.027(2) Uani 1 d . .
N6 N 0.2079(4) 0.7308(4) 0.5479(4) 0.027(2) Uani 1 d . .
N7 N 0.1852(4) 1.0070(4) 0.4809(4) 0.025(2) Uani 1 d . .
N8 N 0.1368(4) 1.1440(4) 0.4585(4) 0.032(2) Uani 1 d . .
N9 N 0.3365(4) 1.0341(4) 0.6194(4) 0.030(2) Uani 1 d . .
N10 N 0.2116(4) 1.0125(4) 0.6393(4) 0.028(2) Uani 1 d . .
N11 N 0.1478(4) 1.1713(4) 0.6204(4) 0.031(2) Uani 1 d . .
N12 N 0.2700(4) 1.2287(4) 0.6328(4) 0.030(2) Uani 1 d . .
C1 C 0.2555(5) 0.4744(5) 0.3814(4) 0.030(2) Uani 1 d . .
C2 C 0.2795(5) 0.4167(5) 0.3431(5) 0.042(3) Uani 1 d . .
H2 H 0.3263(5) 0.4204(5) 0.3416(5) 0.050 Uiso 1 calc R .
C3 C 0.2451(6) 0.3570(6) 0.3085(5) 0.051(3) Uani 1 d . .
H3 H 0.2726(6) 0.3265(6) 0.2880(5) 0.062 Uiso 1 calc R .
C4 C 0.1772(6) 0.3349(6) 0.2992(5) 0.048(3) Uani 1 d . .
H4 H 0.1651(6) 0.2889(6) 0.2777(5) 0.057 Uiso 1 calc R .
C5 C 0.1264(5) 0.3738(6) 0.3183(5) 0.043(3) Uani 1 d . .
H5 H 0.0831(5) 0.3499(6) 0.3097(5) 0.051 Uiso 1 calc R .
C6 C 0.1282(5) 0.4428(5) 0.3485(5) 0.040(3) Uani 1 d . .
H6A H 0.0845(5) 0.4594(5) 0.3531(5) 0.048 Uiso 1 calc R .
C7 C 0.1819(5) 0.4942(6) 0.3742(4) 0.033(2) Uani 1 d . .
C8 C 0.1001(5) 0.5900(5) 0.3841(5) 0.039(3) Uani 1 d . .
H8A H 0.0726(5) 0.5617(5) 0.4092(5) 0.046 Uiso 1 calc R .
H8B H 0.0796(5) 0.5823(5) 0.3386(5) 0.046 Uiso 1 calc R .
C9 C 0.0982(5) 0.6730(5) 0.3998(5) 0.032(2) Uani 1 d . .
H9A H 0.1157(5) 0.6793(5) 0.4460(5) 0.038 Uiso 1 calc R .
H9B H 0.0500(5) 0.6896(5) 0.3902(5) 0.038 Uiso 1 calc R .
C10 C 0.1388(5) 0.7242(5) 0.3648(5) 0.034(2) Uani 1 d . .
H10A H 0.1345(5) 0.7055(5) 0.3209(5) 0.041 Uiso 1 calc R .
H10B H 0.1187(5) 0.7750(5) 0.3623(5) 0.041 Uiso 1 calc R .
C11 C 0.2516(5) 0.7788(5) 0.3734(5) 0.032(2) Uani 1 d . .
C12 C 0.2260(6) 0.8188(6) 0.3149(5) 0.042(3) Uani 1 d . .
H12 H 0.1863(6) 0.7974(6) 0.2892(5) 0.051 Uiso 1 calc R .
C13 C 0.2490(6) 0.8826(6) 0.2898(5) 0.046(3) Uani 1 d . .
H13 H 0.2226(6) 0.8985(6) 0.2501(5) 0.056 Uiso 1 calc R .
C14 C 0.3053(6) 0.9265(7) 0.3145(6) 0.057(3) Uani 1 d . .
H14 H 0.3107(6) 0.9709(7) 0.2918(6) 0.069 Uiso 1 calc R .
C15 C 0.3552(6) 0.9125(6) 0.3696(6) 0.049(3) Uani 1 d . .
H15 H 0.3877(6) 0.9512(6) 0.3820(6) 0.059 Uiso 1 calc R .
C16 C 0.3637(5) 0.8491(6) 0.4087(5) 0.045(3) Uani 1 d . .
H16 H 0.4047(5) 0.8500(6) 0.4402(5) 0.054 Uiso 1 calc R .
C17 C 0.3235(5) 0.7828(6) 0.4116(4) 0.031(2) Uani 1 d . .
C18 C 0.3754(5) 0.5090(5) 0.4367(5) 0.037(3) Uani 1 d . .
C19 C 0.3999(6) 0.4324(6) 0.4647(6) 0.060(3) Uani 1 d . .
H19A H 0.4472(13) 0.4363(11) 0.4882(30) 0.090 Uiso 1 calc R .
H19B H 0.3971(35) 0.3959(11) 0.4303(6) 0.090 Uiso 1 calc R .
H19C H 0.3710(24) 0.4160(20) 0.4935(27) 0.090 Uiso 1 calc R .
C20 C 0.4104(6) 0.5327(7) 0.3821(5) 0.058(3) Uani 1 d . .
H20A H 0.4041(33) 0.4934(19) 0.3497(18) 0.088 Uiso 1 calc R .
H20B H 0.4592(9) 0.5404(41) 0.3990(8) 0.088 Uiso 1 calc R .
H20C H 0.3899(27) 0.5794(23) 0.3631(24) 0.088 Uiso 1 calc R .
C21 C 0.4146(5) 0.7165(6) 0.4841(5) 0.037(3) Uani 1 d . .
C22 C 0.4317(6) 0.7663(6) 0.5446(5) 0.055(3) Uani 1 d . .
H22A H 0.4469(35) 0.8157(15) 0.5334(8) 0.083 Uiso 1 calc R .
H22B H 0.4680(26) 0.7427(21) 0.5761(14) 0.083 Uiso 1 calc R .
H22C H 0.3909(11) 0.7720(33) 0.5624(20) 0.083 Uiso 1 calc R .
C23 C 0.4692(5) 0.7223(6) 0.4444(6) 0.058(3) Uani 1 d . .
H23A H 0.5106(13) 0.6964(35) 0.4662(17) 0.087 Uiso 1 calc R .
H23B H 0.4797(27) 0.7751(6) 0.4387(29) 0.087 Uiso 1 calc R .
H23C H 0.4524(15) 0.6992(36) 0.4028(14) 0.087 Uiso 1 calc R .
C24 C 0.1490(4) 0.6347(5) 0.5921(4) 0.026(2) Uani 1 d . .
C25 C 0.0968(5) 0.6102(6) 0.6249(4) 0.035(2) Uani 1 d . .
H25 H 0.0845(5) 0.5591(6) 0.6181(4) 0.042 Uiso 1 calc R .
C26 C 0.0605(5) 0.6480(6) 0.6650(5) 0.042(3) Uani 1 d . .
H26 H 0.0265(5) 0.6184(6) 0.6778(5) 0.051 Uiso 1 calc R .
C27 C 0.0652(5) 0.7198(6) 0.6891(5) 0.039(3) Uani 1 d . .
H27 H 0.0355(5) 0.7338(6) 0.7160(5) 0.046 Uiso 1 calc R .
C28 C 0.1109(5) 0.7723(6) 0.6762(4) 0.036(3) Uani 1 d . .
H28 H 0.1119(5) 0.8175(6) 0.6995(4) 0.043 Uiso 1 calc R .
C29 C 0.1561(5) 0.7708(5) 0.6349(4) 0.026(2) Uani 1 d . .
H29 H 0.1827(5) 0.8150(5) 0.6363(4) 0.031 Uiso 1 calc R .
C30 C 0.1702(5) 0.7157(5) 0.5906(4) 0.027(2) Uani 1 d . .
C31 C 0.2345(4) 0.8065(5) 0.5437(4) 0.025(2) Uani 1 d . .
H31A H 0.2707(4) 0.8040(5) 0.5189(4) 0.030 Uiso 1 calc R .
H31B H 0.2562(4) 0.8231(5) 0.5871(4) 0.030 Uiso 1 calc R .
C32 C 0.1827(4) 0.8669(5) 0.5137(4) 0.029(2) Uani 1 d . .
H32A H 0.1555(4) 0.8832(5) 0.5446(4) 0.034 Uiso 1 calc R .
H32B H 0.1512(4) 0.8464(5) 0.4759(4) 0.034 Uiso 1 calc R .
C33 C 0.2229(5) 0.9349(5) 0.4941(4) 0.028(2) Uani 1 d . .
H33A H 0.2635(5) 0.9437(5) 0.5285(4) 0.034 Uiso 1 calc R .
H33B H 0.2396(5) 0.9207(5) 0.4557(4) 0.034 Uiso 1 calc R .
C34 C 0.1384(5) 1.0149(5) 0.4264(4) 0.024(2) Uani 1 d . .
C35 C 0.1255(5) 0.9574(5) 0.3790(4) 0.030(2) Uani 1 d . .
H35 H 0.1565(5) 0.9167(5) 0.3876(4) 0.036 Uiso 1 calc R .
C36 C 0.0773(5) 0.9490(5) 0.3236(5) 0.036(3) Uani 1 d . .
H36 H 0.0809(5) 0.9035(5) 0.3018(5) 0.044 Uiso 1 calc R .
C37 C 0.0242(5) 0.9955(6) 0.2937(5) 0.042(3) Uani 1 d . .
H37 H -0.0050(5) 0.9781(6) 0.2559(5) 0.050 Uiso 1 calc R .
C38 C 0.0116(5) 1.0663(6) 0.3164(4) 0.035(2) Uani 1 d . .
H38 H -0.0276(5) 1.0907(6) 0.2926(4) 0.042 Uiso 1 calc R .
C39 C 0.0470(5) 1.1068(6) 0.3680(4) 0.037(2) Uani 1 d . .
H39 H 0.0279(5) 1.1548(6) 0.3715(4) 0.045 Uiso 1 calc R .
C40 C 0.1060(5) 1.0923(5) 0.4174(4) 0.027(2) Uani 1 d . .
C41 C 0.1703(5) 0.5048(5) 0.5721(5) 0.035(3) Uani 1 d . .
C42 C 0.1063(5) 0.4733(6) 0.5264(5) 0.052(3) Uani 1 d . .
H42A H 0.0936(22) 0.4253(20) 0.5427(18) 0.078 Uiso 1 calc R .
H42B H 0.1162(12) 0.4659(37) 0.4843(10) 0.078 Uiso 1 calc R .
H42C H 0.0684(11) 0.5087(19) 0.5234(27) 0.078 Uiso 1 calc R .
C43 C 0.2335(6) 0.4628(5) 0.5608(6) 0.051(3) Uani 1 d . .
H43A H 0.2360(20) 0.4671(33) 0.5161(9) 0.076 Uiso 1 calc R .
H43B H 0.2302(18) 0.4100(9) 0.5718(32) 0.076 Uiso 1 calc R .
H43C H 0.2746(6) 0.4847(26) 0.5875(25) 0.076 Uiso 1 calc R .
C44 C 0.1143(6) 1.2245(5) 0.4436(5) 0.041(3) Uani 1 d . .
C45 C 0.1769(6) 1.2751(6) 0.4696(5) 0.059(4) Uani 1 d . .
H45A H 0.2144(14) 1.2616(28) 0.4491(26) 0.088 Uiso 1 calc R .
H45B H 0.1914(24) 1.2680(31) 0.5156(7) 0.088 Uiso 1 calc R .
H45C H 0.1645(12) 1.3276(6) 0.4606(32) 0.088 Uiso 1 calc R .
C46 C 0.0538(6) 1.2483(6) 0.4727(5) 0.053(3) Uani 1 d . .
H46A H 0.0370(23) 1.2972(19) 0.4557(26) 0.080 Uiso 1 calc R .
H46B H 0.0688(10) 1.2516(38) 0.5190(6) 0.080 Uiso 1 calc R .
H46C H 0.0172(15) 1.2112(21) 0.4620(28) 0.080 Uiso 1 calc R .
C47 C 0.3286(5) 0.9756(5) 0.6564(5) 0.032(2) Uani 1 d . .
C48 C 0.3788(6) 0.9170(6) 0.6735(5) 0.045(3) Uani 1 d . .
H48 H 0.4165(6) 0.9215(6) 0.6536(5) 0.054 Uiso 1 calc R .
C49 C 0.3825(6) 0.8544(6) 0.7141(5) 0.052(3) Uani 1 d . .
H49 H 0.4208(6) 0.8231(6) 0.7142(5) 0.062 Uiso 1 calc R .
C50 C 0.3416(7) 0.8304(6) 0.7533(5) 0.055(3) Uani 1 d . .
H50 H 0.3541(7) 0.7857(6) 0.7768(5) 0.066 Uiso 1 calc R .
C51 C 0.2823(6) 0.8672(6) 0.7613(5) 0.052(3) Uani 1 d . .
H51 H 0.2625(6) 0.8479(6) 0.7943(5) 0.062 Uiso 1 calc R .
C52 C 0.2477(5) 0.9283(6) 0.7281(5) 0.040(3) Uani 1 d . .
H52 H 0.2093(5) 0.9444(6) 0.7438(5) 0.048 Uiso 1 calc R .
C53 C 0.2597(5) 0.9713(5) 0.6745(4) 0.026(2) Uani 1 d . .
C54 C 0.1401(5) 1.0053(5) 0.6500(5) 0.032(2) Uani 1 d . .
H54A H 0.1388(5) 1.0247(5) 0.6928(5) 0.038 Uiso 1 calc R .
H54B H 0.1273(5) 0.9518(5) 0.6487(5) 0.038 Uiso 1 calc R .
C55 C 0.0882(5) 1.0483(6) 0.6003(5) 0.040(3) Uani 1 d . .
H55A H 0.1016(5) 1.0443(6) 0.5588(5) 0.048 Uiso 1 calc R .
H55B H 0.0430(5) 1.0242(6) 0.5960(5) 0.048 Uiso 1 calc R .
C56 C 0.0817(5) 1.1308(5) 0.6160(5) 0.033(2) Uani 1 d . .
H56A H 0.0463(5) 1.1543(5) 0.5827(5) 0.040 Uiso 1 calc R .
H56B H 0.0671(5) 1.1353(5) 0.6569(5) 0.040 Uiso 1 calc R .
C57 C 0.1557(5) 1.2397(5) 0.6468(4) 0.031(2) Uani 1 d . .
C58 C 0.0987(5) 1.2792(6) 0.6629(5) 0.048(3) Uani 1 d . .
H58 H 0.0564(5) 1.2543(6) 0.6489(5) 0.057 Uiso 1 calc R .
C59 C 0.0928(6) 1.3455(6) 0.6945(5) 0.053(3) Uani 1 d . .
H59 H 0.0474(6) 1.3605(6) 0.6948(5) 0.063 Uiso 1 calc R .
C60 C 0.1436(5) 1.3936(6) 0.7260(5) 0.045(3) Uani 1 d . .
H60 H 0.1298(5) 1.4356(6) 0.7471(5) 0.053 Uiso 1 calc R .
C61 C 0.2109(5) 1.3850(6) 0.7286(5) 0.046(3) Uani 1 d . .
H61 H 0.2388(5) 1.4204(6) 0.7550(5) 0.056 Uiso 1 calc R .
C62 C 0.2476(5) 1.3337(6) 0.6998(5) 0.042(3) Uani 1 d . .
H62 H 0.2952(5) 1.3433(6) 0.7082(5) 0.050 Uiso 1 calc R .
C63 C 0.2278(5) 1.2696(5) 0.6601(4) 0.031(2) Uani 1 d . .
C64 C 0.4012(5) 1.0517(6) 0.6008(5) 0.038(3) Uani 1 d . .
C65 C 0.4186(6) 0.9997(7) 0.5479(6) 0.062(4) Uani 1 d . .
H65A H 0.4267(39) 0.9487(11) 0.5644(13) 0.093 Uiso 1 calc R .
H65B H 0.4596(23) 1.0183(26) 0.5351(26) 0.093 Uiso 1 calc R .
H65C H 0.3803(17) 0.9996(34) 0.5111(15) 0.093 Uiso 1 calc R .
C66 C 0.4626(5) 1.0600(7) 0.6564(6) 0.064(4) Uani 1 d . .
H66A H 0.4968(18) 1.0924(35) 0.6437(13) 0.096 Uiso 1 calc R .
H66B H 0.4825(24) 1.0106(9) 0.6682(24) 0.096 Uiso 1 calc R .
H66C H 0.4477(9) 1.0822(40) 0.6927(13) 0.096 Uiso 1 calc R .
C67 C 0.3455(5) 1.2423(6) 0.6440(5) 0.041(3) Uani 1 d . .
C68 C 0.3660(6) 1.3182(6) 0.6202(6) 0.065(4) Uani 1 d . .
H68A H 0.4117(17) 1.3143(13) 0.6110(36) 0.097 Uiso 1 calc R .
H68B H 0.3663(39) 1.3563(11) 0.6530(16) 0.097 Uiso 1 calc R .
H68C H 0.3333(23) 1.3325(21) 0.5816(21) 0.097 Uiso 1 calc R .
C69 C 0.3838(6) 1.2270(7) 0.7136(5) 0.061(3) Uani 1 d . .
H69A H 0.4331(6) 1.2282(43) 0.7159(9) 0.091 Uiso 1 calc R .
H69B H 0.3708(30) 1.1777(19) 0.7269(13) 0.091 Uiso 1 calc R .
H69C H 0.3716(30) 1.2655(25) 0.7416(8) 0.091 Uiso 1 calc R .
C70 C 0.4102(6) 0.5617(7) 0.6083(5) 0.051(3) Uani 1 d . .
H70A H 0.4493(6) 0.5800(7) 0.5912(5) 0.062 Uiso 1 calc R .
H70B H 0.3980(6) 0.5109(7) 0.5913(5) 0.062 Uiso 1 calc R .
C71 C 0.4283(7) 0.5602(8) 0.6802(6) 0.083(5) Uani 1 d . .
H71A H 0.4779(7) 0.5530(8) 0.6961(6) 0.100 Uiso 1 calc R .
H71B H 0.4033(7) 0.5201(8) 0.6973(6) 0.100 Uiso 1 calc R .
C72 C 0.4058(6) 0.6373(7) 0.6979(5) 0.060(3) Uani 1 d . .
H72A H 0.3975(6) 0.6380(7) 0.7415(5) 0.072 Uiso 1 calc R .
H72B H 0.4398(6) 0.6762(7) 0.6939(5) 0.072 Uiso 1 calc R .
C73 C 0.3400(5) 0.6474(7) 0.6485(4) 0.049(3) Uani 1 d . .
H73A H 0.3015(5) 0.6230(7) 0.6625(4) 0.059 Uiso 1 calc R .
H73B H 0.3294(5) 0.7012(7) 0.6411(4) 0.059 Uiso 1 calc R .
C74 C 0.2903(6) 1.1089(7) 0.4106(5) 0.062(4) Uani 1 d . .
H74A H 0.2454(6) 1.1269(7) 0.3870(5) 0.074 Uiso 1 calc R .
H74B H 0.2886(6) 1.0537(7) 0.4140(5) 0.074 Uiso 1 calc R .
C75 C 0.3459(7) 1.1322(8) 0.3774(6) 0.080(5) Uani 1 d . .
H75A H 0.3843(7) 1.0963(8) 0.3856(6) 0.097 Uiso 1 calc R .
H75B H 0.3285(7) 1.1367(8) 0.3311(6) 0.097 Uiso 1 calc R .
C76 C 0.3669(8) 1.2064(9) 0.4066(7) 0.093(5) Uani 1 d . .
H76A H 0.4151(8) 1.2170(9) 0.4057(7) 0.112 Uiso 1 calc R .
H76B H 0.3379(8) 1.2467(9) 0.3836(7) 0.112 Uiso 1 calc R .
C77 C 0.3579(7) 1.2007(7) 0.4715(6) 0.066(4) Uani 1 d . .
H77A H 0.4017(7) 1.1876(7) 0.5002(6) 0.079 Uiso 1 calc R .
H77B H 0.3421(7) 1.2492(7) 0.4854(6) 0.079 Uiso 1 calc R .
O1 O 0.3524(3) 0.6120(4) 0.5905(3) 0.043(2) Uani 1 d . .
O2 O 0.3076(3) 1.1430(4) 0.4737(3) 0.045(2) Uani 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
N2 La1 N3 75.6(2) . . ?
N2 La1 N6 117.4(2) . . ?
N3 La1 N6 79.7(2) . . ?
N2 La1 N4 121.2(3) . . ?
N3 La1 N4 61.7(2) . . ?
N6 La1 N4 93.5(2) . . ?
N2 La1 N1 61.6(2) . . ?
N3 La1 N1 106.1(2) . . ?
N6 La1 N1 173.1(2) . . ?
N4 La1 N1 92.6(2) . . ?
N2 La1 N5 85.5(2) . . ?
N3 La1 N5 121.1(2) . . ?
N6 La1 N5 60.7(2) . . ?
N4 La1 N5 150.5(2) . . ?
N1 La1 N5 112.5(2) . . ?
N2 La1 O1 142.5(2) . . ?
N3 La1 O1 141.5(2) . . ?
N6 La1 O1 83.3(2) . . ?
N4 La1 O1 85.4(2) . . ?
N1 La1 O1 94.1(2) . . ?
N5 La1 O1 78.0(2) . . ?
N11 La2 N10 75.5(2) . . ?
N11 La2 N7 117.7(2) . . ?
N10 La2 N7 81.5(2) . . ?
N11 La2 N12 61.1(2) . . ?
N10 La2 N12 103.6(2) . . ?
N7 La2 N12 173.8(2) . . ?
N11 La2 N9 122.0(2) . . ?
N10 La2 N9 61.9(2) . . ?
N7 La2 N9 94.0(2) . . ?
N12 La2 N9 91.6(2) . . ?
N11 La2 N8 84.6(2) . . ?
N10 La2 N8 121.7(2) . . ?
N7 La2 N8 60.6(2) . . ?
N12 La2 N8 113.3(2) . . ?
N9 La2 N8 151.0(2) . . ?
N11 La2 O2 142.2(2) . . ?
N10 La2 O2 141.9(2) . . ?
N7 La2 O2 81.8(2) . . ?
N12 La2 O2 95.9(2) . . ?
N9 La2 O2 85.4(2) . . ?
N8 La2 O2 77.7(2) . . ?
C1 N1 C18 123.6(8) . . ?
C1 N1 La1 121.5(6) . . ?
C18 N1 La1 114.9(6) . . ?
C7 N2 C8 117.9(8) . . ?
C7 N2 La1 124.9(6) . . ?
C8 N2 La1 116.3(6) . . ?
C11 N3 C10 119.7(8) . . ?
C11 N3 La1 123.7(6) . . ?
C10 N3 La1 116.3(6) . . ?
C17 N4 C21 121.0(8) . . ?
C17 N4 La1 122.2(6) . . ?
C21 N4 La1 115.6(6) . . ?
C24 N5 C41 116.8(8) . . ?
C24 N5 La1 122.6(6) . . ?
C41 N5 La1 120.6(6) . . ?
C30 N6 C31 119.8(8) . . ?
C30 N6 La1 125.0(6) . . ?
C31 N6 La1 114.5(5) . . ?
C34 N7 C33 119.3(7) . . ?
C34 N7 La2 126.1(5) . . ?
C33 N7 La2 114.0(5) . . ?
C40 N8 C44 116.1(8) . . ?
C40 N8 La2 123.5(6) . . ?
C44 N8 La2 120.4(5) . . ?
C47 N9 C64 123.4(8) . . ?
C47 N9 La2 120.8(6) . . ?
C64 N9 La2 115.2(6) . . ?
C53 N10 C54 117.9(8) . . ?
C53 N10 La2 125.5(6) . . ?
C54 N10 La2 116.4(6) . . ?
C57 N11 C56 119.4(8) . . ?
C57 N11 La2 124.2(6) . . ?
C56 N11 La2 115.7(5) . . ?
C63 N12 C67 123.2(8) . . ?
C63 N12 La2 123.6(6) . . ?
C67 N12 La2 113.1(5) . . ?
N1 C1 C2 122.1(9) . . ?
N1 C1 C7 114.7(8) . . ?
C2 C1 C7 122.9(9) . . ?
C3 C2 C1 130.9(10) . . ?
C4 C3 C2 130.7(10) . . ?
C5 C4 C3 125.5(10) . . ?
C4 C5 C6 130.2(10) . . ?
C5 C6 C7 133.7(10) . . ?
N2 C7 C6 123.1(9) . . ?
N2 C7 C1 114.4(9) . . ?
C6 C7 C1 122.3(9) . . ?
N2 C8 C9 111.5(8) . . ?
C8 C9 C10 115.6(8) . . ?
N3 C10 C9 113.5(8) . . ?
N3 C11 C12 120.0(9) . . ?
N3 C11 C17 114.7(8) . . ?
C12 C11 C17 125.2(10) . . ?
C13 C12 C11 131.6(11) . . ?
C12 C13 C14 128.9(11) . . ?
C13 C14 C15 126.9(11) . . ?
C16 C15 C14 128.8(11) . . ?
C15 C16 C17 133.9(11) . . ?
N4 C17 C16 125.4(9) . . ?
N4 C17 C11 114.8(9) . . ?
C16 C17 C11 119.7(9) . . ?
N1 C18 C19 114.6(9) . . ?
N1 C18 C20 114.2(8) . . ?
C19 C18 C20 112.6(9) . . ?
N4 C21 C23 115.6(9) . . ?
N4 C21 C22 113.5(8) . . ?
C23 C21 C22 111.9(9) . . ?
N5 C24 C25 121.8(8) . . ?
N5 C24 C30 115.9(8) . . ?
C25 C24 C30 122.3(8) . . ?
C26 C25 C24 132.2(9) . . ?
C27 C26 C25 132.2(10) . . ?
C26 C27 C28 123.4(10) . . ?
C27 C28 C29 131.6(10) . . ?
C28 C29 C30 132.7(9) . . ?
N6 C30 C29 122.4(8) . . ?
N6 C30 C24 114.3(8) . . ?
C29 C30 C24 123.1(8) . . ?
N6 C31 C32 116.8(7) . . ?
C31 C32 C33 108.5(7) . . ?
N7 C33 C32 116.9(7) . . ?
N7 C34 C35 122.3(8) . . ?
N7 C34 C40 113.9(8) . . ?
C35 C34 C40 123.6(8) . . ?
C36 C35 C34 133.2(9) . . ?
C35 C36 C37 131.6(9) . . ?
C36 C37 C38 123.6(9) . . ?
C39 C38 C37 130.7(10) . . ?
C38 C39 C40 134.4(10) . . ?
N8 C40 C39 123.9(8) . . ?
N8 C40 C34 114.8(8) . . ?
C39 C40 C34 121.3(8) . . ?
N5 C41 C43 107.7(8) . . ?
N5 C41 C42 112.5(8) . . ?
C43 C41 C42 108.9(9) . . ?
N8 C44 C46 113.6(8) . . ?
N8 C44 C45 107.1(8) . . ?
C46 C44 C45 109.9(9) . . ?
N9 C47 C48 123.4(9) . . ?
N9 C47 C53 114.9(8) . . ?
C48 C47 C53 121.5(9) . . ?
C49 C48 C47 132.4(11) . . ?
C50 C49 C48 132.2(11) . . ?
C49 C50 C51 124.4(11) . . ?
C50 C51 C52 130.0(11) . . ?
C51 C52 C53 132.1(10) . . ?
N10 C53 C52 122.0(9) . . ?
N10 C53 C47 114.8(8) . . ?
C52 C53 C47 123.1(9) . . ?
N10 C54 C55 112.2(8) . . ?
C56 C55 C54 113.9(8) . . ?
N11 C56 C55 111.5(7) . . ?
N11 C57 C58 121.1(9) . . ?
N11 C57 C63 115.1(8) . . ?
C58 C57 C63 123.8(9) . . ?
C59 C58 C57 133.7(11) . . ?
C58 C59 C60 129.5(10) . . ?
C61 C60 C59 124.9(10) . . ?
C60 C61 C62 132.2(10) . . ?
C61 C62 C63 133.0(10) . . ?
N12 C63 C62 125.1(9) . . ?
N12 C63 C57 113.0(8) . . ?
C62 C63 C57 121.8(9) . . ?
N9 C64 C66 114.6(9) . . ?
N9 C64 C65 114.6(8) . . ?
C66 C64 C65 111.1(9) . . ?
N12 C67 C68 115.0(9) . . ?
N12 C67 C69 113.6(9) . . ?
C68 C67 C69 111.3(9) . . ?
O1 C70 C71 106.6(9) . . ?
C70 C71 C72 102.7(10) . . ?
C73 C72 C71 101.1(10) . . ?
O1 C73 C72 105.4(8) . . ?
O2 C74 C75 105.8(9) . . ?
C76 C75 C74 102.6(11) . . ?
C77 C76 C75 105.2(11) . . ?
O2 C77 C76 108.2(10) . . ?
C70 O1 C73 108.2(7) . . ?
C70 O1 La1 133.1(6) . . ?
C73 O1 La1 117.6(5) . . ?
C77 O2 C74 107.1(8) . . ?
C77 O2 La2 131.7(6) . . ?
C74 O2 La2 119.9(6) . . ?
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 N2 2.502(8) . ?
La1 N3 2.535(7) . ?
La1 N6 2.576(7) . ?
La1 N4 2.585(8) . ?
La1 N1 2.590(8) . ?
La1 N5 2.619(7) . ?
La1 O1 2.718(6) . ?
La2 N11 2.508(8) . ?
La2 N10 2.511(7) . ?
La2 N7 2.559(7) . ?
La2 N12 2.587(7) . ?
La2 N9 2.602(8) . ?
La2 N8 2.618(7) . ?
La2 O2 2.702(6) . ?
N1 C1 1.350(11) . ?
N1 C18 1.485(12) . ?
N2 C7 1.322(12) . ?
N2 C8 1.463(11) . ?
N3 C11 1.338(12) . ?
N3 C10 1.449(11) . ?
N4 C17 1.309(11) . ?
N4 C21 1.471(12) . ?
N5 C24 1.311(11) . ?
N5 C41 1.494(11) . ?
N6 C30 1.323(11) . ?
N6 C31 1.450(10) . ?
N7 C34 1.333(11) . ?
N7 C33 1.475(10) . ?
N8 C40 1.323(11) . ?
N8 C44 1.507(11) . ?
N9 C47 1.330(11) . ?
N9 C64 1.458(12) . ?
N10 C53 1.306(11) . ?
N10 C54 1.490(11) . ?
N11 C57 1.330(11) . ?
N11 C56 1.481(11) . ?
N12 C63 1.331(11) . ?
N12 C67 1.487(12) . ?
C1 C2 1.450(12) . ?
C1 C7 1.481(13) . ?
C2 C3 1.384(14) . ?
C3 C4 1.378(14) . ?
C4 C5 1.353(13) . ?
C5 C6 1.377(13) . ?
C6 C7 1.420(13) . ?
C8 C9 1.508(12) . ?
C9 C10 1.511(13) . ?
C11 C12 1.430(13) . ?
C11 C17 1.488(13) . ?
C12 C13 1.369(14) . ?
C13 C14 1.372(15) . ?
C14 C15 1.391(15) . ?
C15 C16 1.386(14) . ?
C16 C17 1.428(13) . ?
C18 C19 1.519(13) . ?
C18 C20 1.535(14) . ?
C21 C23 1.514(13) . ?
C21 C22 1.541(14) . ?
C24 C25 1.435(12) . ?
C24 C30 1.496(12) . ?
C25 C26 1.399(13) . ?
C26 C27 1.365(14) . ?
C27 C28 1.367(13) . ?
C28 C29 1.384(12) . ?
C29 C30 1.426(12) . ?
C31 C32 1.526(11) . ?
C32 C33 1.549(11) . ?
C34 C35 1.418(12) . ?
C34 C40 1.508(11) . ?
C35 C36 1.362(12) . ?
C36 C37 1.384(13) . ?
C37 C38 1.384(13) . ?
C38 C39 1.376(12) . ?
C39 C40 1.425(12) . ?
C41 C43 1.521(14) . ?
C41 C42 1.534(13) . ?
C44 C46 1.523(14) . ?
C44 C45 1.537(14) . ?
C47 C48 1.430(13) . ?
C47 C53 1.500(13) . ?
C48 C49 1.399(14) . ?
C49 C50 1.353(15) . ?
C50 C51 1.386(15) . ?
C51 C52 1.391(14) . ?
C52 C53 1.435(13) . ?
C54 C55 1.518(13) . ?
C55 C56 1.510(12) . ?
C57 C58 1.432(13) . ?
C57 C63 1.496(13) . ?
C58 C59 1.371(14) . ?
C59 C60 1.381(14) . ?
C60 C61 1.335(13) . ?
C61 C62 1.386(13) . ?
C62 C63 1.420(12) . ?
C64 C66 1.517(14) . ?
C64 C65 1.550(14) . ?
C67 C68 1.521(14) . ?
C67 C69 1.543(14) . ?
C70 O1 1.438(11) . ?
C70 C71 1.501(14) . ?
C71 C72 1.51(2) . ?
C72 C73 1.506(13) . ?
C73 O1 1.452(11) . ?
C74 O2 1.450(11) . ?
C74 C75 1.491(14) . ?
C75 C76 1.47(2) . ?
C76 C77 1.44(2) . ?
C77 O2 1.435(12) . ?
