#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/26/4342656.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_4342656
loop_
_publ_author_name
'Rinck, Julia'
'Lan, Yanhua'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 [In Process Citation].
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3107
_journal_page_last               3117
_journal_paper_doi               10.1021/ic502930p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C82 H161.1 Cr4 La4 N8.70 O37.1), 2(C H2 Cl2)'
_chemical_formula_sum            'C84 H165.1 Cl4 Cr4 La4 N8.7 O37.1'
_chemical_formula_weight         2796.19
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9970(11)
_cell_length_b                   34.249(3)
_cell_length_c                   25.491(2)
_cell_measurement_reflns_used    15286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.47
_cell_volume                     12220.0(17)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker AXS Inc., 2006)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5675
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12464
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0867
_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)+(0.0866P)²+89.2275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                8959
_reflns_number_total             12464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502930p_si_002.cif
_cod_data_source_block           jr824n
_cod_depositor_comments
'Adding full bibliography for 4342656--4342666.cif.'
_cod_original_formula_sum        'C84 H165.1 Cl4 Cr4 La4 N8.70 O37.1'
_cod_database_code               4342656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.5000 0.09477(2) 0.2500 0.0414(2) Uani 1 2 d S . .
La2 La 0.64526(4) 0.188008(15) 0.15595(2) 0.03466(17) Uani 1 1 d . . .
La3 La 0.5000 0.27997(2) 0.2500 0.02651(19) Uani 1 2 d S . .
Cr1A Cr 0.6778(3) 0.08503(17) 0.15515(18) 0.0326(11) Uani 0.55 1 d PU A 1
Cr1B Cr 0.6533(4) 0.0848(2) 0.1416(2) 0.0311(13) Uani 0.45 1 d PU A 2
Cr2 Cr 0.68051(11) 0.28935(4) 0.15504(6) 0.0305(3) Uani 1 1 d . A .
O1A O 0.5607(12) 0.1195(6) 0.1591(7) 0.029(2) Uiso 0.55 1 d P A 1
H1A H 0.5143 0.1152 0.1298 0.035 Uiso 0.55 1 calc PR A 1
N11B N 0.5453(18) 0.1206(8) 0.1533(10) 0.029(2) Uiso 0.45 1 d PD A 2
N12B N 0.4952(17) 0.1117(7) 0.1198(9) 0.072(7) Uiso 0.45 1 d PD A 2
N13B N 0.4350(18) 0.1078(8) 0.0882(10) 0.081(8) Uiso 0.45 1 d PD A 2
O2 O 0.6554(4) 0.25112(17) 0.2118(2) 0.0318(14) Uani 1 1 d . A .
H2 H 0.7082 0.2501 0.2382 0.038 Uiso 1 1 calc R . .
N1A N 0.8087(10) 0.0554(4) 0.1642(5) 0.036(4) Uiso 0.55 1 d PD A 1
C1A C 0.8049(15) 0.0363(7) 0.2172(7) 0.076(7) Uiso 0.55 1 d PD A 1
H1A1 H 0.8338 0.0099 0.2161 0.091 Uiso 0.55 1 calc PR A 1
H1A2 H 0.8386 0.0522 0.2437 0.091 Uiso 0.55 1 calc PR A 1
C2A C 0.6997(15) 0.0341(8) 0.2288(11) 0.059(7) Uiso 0.55 1 d PD A 1
H2A1 H 0.6700 0.0146 0.2052 0.071 Uiso 0.55 1 calc PR A 1
H2A2 H 0.6908 0.0250 0.2654 0.071 Uiso 0.55 1 calc PR A 1
C3A C 0.8858(18) 0.0853(6) 0.1631(10) 0.091(9) Uiso 0.55 1 d PD A 1
H3A1 H 0.9401 0.0769 0.1853 0.109 Uiso 0.55 1 calc PR A 1
H3A2 H 0.9093 0.0891 0.1268 0.109 Uiso 0.55 1 calc PR A 1
C4A C 0.8444(17) 0.1223(6) 0.1835(11) 0.059(6) Uiso 0.55 1 d PD A 1
H4A1 H 0.8849 0.1443 0.1719 0.071 Uiso 0.55 1 calc PR A 1
H4A2 H 0.8462 0.1216 0.2223 0.071 Uiso 0.55 1 calc PR A 1
C5A C 0.8223(15) 0.0251(5) 0.1225(8) 0.064(6) Uiso 0.55 1 d PD A 1
H5A1 H 0.8149 0.0380 0.0879 0.077 Uiso 0.55 1 calc PR A 1
H5A2 H 0.7702 0.0058 0.1257 0.077 Uiso 0.55 1 calc PR A 1
C6A C 0.9168(15) 0.0031(6) 0.1223(9) 0.059(6) Uiso 0.55 1 d PD A 1
H6A1 H 0.9231 -0.0116 0.1556 0.070 Uiso 0.55 1 calc PR A 1
H6A2 H 0.9700 0.0222 0.1206 0.070 Uiso 0.55 1 calc PR A 1
C7A C 0.925(2) -0.0255(9) 0.0757(14) 0.110(11) Uiso 0.55 1 d PDU A 1
H7A1 H 0.9191 -0.0111 0.0423 0.132 Uiso 0.55 1 calc PR A 1
H7A2 H 0.8728 -0.0449 0.0774 0.132 Uiso 0.55 1 calc PR A 1
C8A C 1.0240(19) -0.0469(8) 0.0779(12) 0.086(8) Uiso 0.55 1 d PD A 1
H8A1 H 1.0298 -0.0646 0.0479 0.129 Uiso 0.55 1 calc PR A 1
H8A2 H 1.0286 -0.0619 0.1106 0.129 Uiso 0.55 1 calc PR A 1
H8A3 H 1.0755 -0.0275 0.0767 0.129 Uiso 0.55 1 calc PR A 1
N1B N 0.7817(12) 0.0516(4) 0.1436(6) 0.034(4) Uiso 0.45 1 d PD A 2
C1B C 0.777(3) 0.0305(8) 0.1949(8) 0.101(13) Uiso 0.45 1 d PD A 2
H1B1 H 0.8445 0.0281 0.2066 0.121 Uiso 0.45 1 calc PR A 2
H1B2 H 0.7560 0.0037 0.1862 0.121 Uiso 0.45 1 calc PR A 2
C2B C 0.721(2) 0.0420(10) 0.2436(11) 0.066(9) Uiso 0.45 1 d PD A 2
H2B1 H 0.6881 0.0192 0.2592 0.079 Uiso 0.45 1 calc PR A 2
H2B2 H 0.7630 0.0541 0.2704 0.079 Uiso 0.45 1 calc PR A 2
C3B C 0.8596(16) 0.0813(5) 0.1418(10) 0.055(7) Uiso 0.45 1 d PD A 2
H3B1 H 0.9135 0.0718 0.1634 0.065 Uiso 0.45 1 calc PR A 2
H3B2 H 0.8828 0.0832 0.1051 0.065 Uiso 0.45 1 calc PR A 2
C4B C 0.8343(17) 0.1213(6) 0.1600(11) 0.042(6) Uiso 0.45 1 d PD A 2
H4B1 H 0.8673 0.1259 0.1937 0.050 Uiso 0.45 1 calc PR A 2
H4B2 H 0.8609 0.1402 0.1344 0.050 Uiso 0.45 1 calc PR A 2
C5B C 0.7912(16) 0.0235(6) 0.0985(8) 0.049(6) Uiso 0.45 1 d PD A 2
H5B1 H 0.7746 0.0374 0.0658 0.058 Uiso 0.45 1 calc PR A 2
H5B2 H 0.7436 0.0024 0.1033 0.058 Uiso 0.45 1 calc PR A 2
C6B C 0.8894(19) 0.0048(8) 0.0915(12) 0.070(8) Uiso 0.45 1 d PD A 2
H6B1 H 0.9108 -0.0062 0.1255 0.083 Uiso 0.45 1 calc PR A 2
H6B2 H 0.9359 0.0251 0.0809 0.083 Uiso 0.45 1 calc PR A 2
C7B C 0.888(3) -0.0279(11) 0.0499(18) 0.115(14) Uiso 0.45 1 d PDU A 2
H7B1 H 0.8712 -0.0168 0.0154 0.138 Uiso 0.45 1 calc PR A 2
H7B2 H 0.8396 -0.0476 0.0594 0.138 Uiso 0.45 1 calc PR A 2
C8B C 0.989(2) -0.0480(10) 0.0461(15) 0.086(10) Uiso 0.45 1 d PD A 2
H8B1 H 0.9884 -0.0669 0.0173 0.130 Uiso 0.45 1 calc PR A 2
H8B2 H 1.0026 -0.0616 0.0791 0.130 Uiso 0.45 1 calc PR A 2
H8B3 H 1.0378 -0.0282 0.0396 0.130 Uiso 0.45 1 calc PR A 2
O3 O 0.6528(6) 0.0703(2) 0.2225(3) 0.058(2) Uani 1 1 d . A .
O4 O 0.7450(5) 0.1295(2) 0.1665(3) 0.0489(19) Uani 1 1 d . A .
N2 N 0.6772(5) 0.3255(2) 0.0882(3) 0.0375(19) Uani 1 1 d D . .
C9A C 0.6404(9) 0.3015(3) 0.0446(5) 0.031(3) Uiso 0.68 1 d PD A 1
H9A1 H 0.6709 0.3100 0.0114 0.038 Uiso 0.68 1 calc PR A 1
H9A2 H 0.5707 0.3056 0.0412 0.038 Uiso 0.68 1 calc PR A 1
C9B C 0.6959(16) 0.2991(4) 0.0425(8) 0.038(7) Uiso 0.32 1 d PD A 2
H9B1 H 0.6636 0.3095 0.0109 0.046 Uiso 0.32 1 calc PR A 2
H9B2 H 0.7653 0.2981 0.0353 0.046 Uiso 0.32 1 calc PR A 2
C10 C 0.6602(9) 0.2591(3) 0.0534(4) 0.054(3) Uani 1 1 d D . .
H10A H 0.6181 0.2433 0.0305 0.065 Uiso 1 1 calc R A 1
H10B H 0.7272 0.2533 0.0439 0.065 Uiso 1 1 calc R A 1
O5 O 0.6447(5) 0.24884(17) 0.1055(2) 0.0350(15) Uani 1 1 d . A .
C11A C 0.6147(8) 0.3573(4) 0.1055(5) 0.042(3) Uiso 0.68 1 d PD A 1
H11A H 0.5932 0.3725 0.0746 0.051 Uiso 0.68 1 calc PR A 1
H11B H 0.6508 0.3751 0.1288 0.051 Uiso 0.68 1 calc PR A 1
C11B C 0.5735(11) 0.3400(7) 0.0823(7) 0.033(6) Uiso 0.32 1 d PD A 2
H11C H 0.5730 0.3662 0.0661 0.039 Uiso 0.32 1 calc PR A 2
H11D H 0.5374 0.3220 0.0593 0.039 Uiso 0.32 1 calc PR A 2
C12 C 0.5285(7) 0.3416(3) 0.1345(4) 0.042(2) Uani 1 1 d D . .
H12A H 0.5026 0.3624 0.1575 0.050 Uiso 1 1 calc R A 1
H12B H 0.4783 0.3347 0.1087 0.050 Uiso 1 1 calc R A 1
O6 O 0.5501(5) 0.30819(17) 0.1655(2) 0.0312(14) Uani 1 1 d . A .
C13A C 0.7771(8) 0.3403(4) 0.0758(5) 0.040(3) Uiso 0.68 1 d PD A 1
H13A H 0.8167 0.3176 0.0655 0.048 Uiso 0.68 1 calc PR A 1
H13B H 0.8047 0.3511 0.1085 0.048 Uiso 0.68 1 calc PR A 1
C14A C 0.7863(10) 0.3718(4) 0.0325(5) 0.038(3) Uiso 0.68 1 d PD A 1
H14A H 0.7470 0.3640 0.0019 0.045 Uiso 0.68 1 calc PR A 1
H14B H 0.7613 0.3969 0.0458 0.045 Uiso 0.68 1 calc PR A 1
C15A C 0.8907(11) 0.3773(5) 0.0147(6) 0.049(4) Uiso 0.68 1 d PD A 1
H15A H 0.9294 0.3868 0.0446 0.059 Uiso 0.68 1 calc PR A 1
H15B H 0.9172 0.3519 0.0034 0.059 Uiso 0.68 1 calc PR A 1
C16A C 0.8976(14) 0.4067(5) -0.0308(7) 0.067(5) Uiso 0.68 1 d PD A 1
H16A H 0.9644 0.4094 -0.0416 0.100 Uiso 0.68 1 calc PR A 1
H16B H 0.8732 0.4321 -0.0192 0.100 Uiso 0.68 1 calc PR A 1
H16C H 0.8594 0.3973 -0.0604 0.100 Uiso 0.68 1 calc PR A 1
C13B C 0.7413(15) 0.3602(5) 0.0868(9) 0.042(7) Uiso 0.32 1 d PD A 2
H13C H 0.8076 0.3515 0.0934 0.051 Uiso 0.32 1 calc PR A 2
H13D H 0.7231 0.3781 0.1157 0.051 Uiso 0.32 1 calc PR A 2
C14B C 0.739(2) 0.3834(7) 0.0346(9) 0.031(6) Uiso 0.32 1 d PD A 2
H14C H 0.7699 0.3679 0.0065 0.037 Uiso 0.32 1 calc PR A 2
H14D H 0.6724 0.3886 0.0243 0.037 Uiso 0.32 1 calc PR A 2
C15B C 0.793(3) 0.4224(8) 0.0419(12) 0.059(10) Uiso 0.32 1 d PD A 2
H15C H 0.7671 0.4364 0.0726 0.071 Uiso 0.32 1 calc PR A 2
H15D H 0.8617 0.4169 0.0488 0.071 Uiso 0.32 1 calc PR A 2
C16B C 0.784(3) 0.4484(11) -0.0072(15) 0.081(13) Uiso 0.32 1 d PD A 2
H16D H 0.8213 0.4724 -0.0020 0.122 Uiso 0.32 1 calc PR A 2
H16E H 0.7171 0.4550 -0.0130 0.122 Uiso 0.32 1 calc PR A 2
H16F H 0.8092 0.4344 -0.0378 0.122 Uiso 0.32 1 calc PR A 2
O7 O 0.5907(6) 0.0388(2) 0.1274(3) 0.066(3) Uani 1 1 d . . .
O8 O 0.4683(6) 0.0419(2) 0.1841(3) 0.060(2) Uani 1 1 d . A .
C17 C 0.5124(10) 0.0260(3) 0.1473(5) 0.060(4) Uani 1 1 d . A .
C18 C 0.4729(11) -0.0118(3) 0.1245(5) 0.064(4) Uani 1 1 d . . .
C19 C 0.4965(12) -0.0141(4) 0.0682(5) 0.087(5) Uani 1 1 d . A .
H19A H 0.4672 0.0079 0.0496 0.130 Uiso 1 1 calc R . .
H19B H 0.4721 -0.0387 0.0537 0.130 Uiso 1 1 calc R . .
H19C H 0.5660 -0.0132 0.0637 0.130 Uiso 1 1 calc R . .
C20 C 0.514(2) -0.0445(4) 0.1534(7) 0.150(11) Uani 1 1 d . A .
H20A H 0.4968 -0.0422 0.1906 0.225 Uiso 1 1 calc R . .
H20B H 0.5833 -0.0443 0.1496 0.225 Uiso 1 1 calc R . .
H20C H 0.4882 -0.0690 0.1394 0.225 Uiso 1 1 calc R . .
C21 C 0.3655(16) -0.0141(7) 0.1321(9) 0.164(12) Uani 1 1 d . A .
H21A H 0.3347 0.0073 0.1130 0.245 Uiso 1 1 calc R . .
H21B H 0.3505 -0.0120 0.1695 0.245 Uiso 1 1 calc R . .
H21C H 0.3420 -0.0391 0.1186 0.245 Uiso 1 1 calc R . .
O9 O 0.6875(6) 0.0952(2) 0.0736(3) 0.063(2) Uani 1 1 d . . .
O10 O 0.6724(6) 0.1604(2) 0.0674(3) 0.054(2) Uani 1 1 d . A .
C22 C 0.6911(9) 0.1275(3) 0.0483(5) 0.057(3) Uani 1 1 d . A .
C23 C 0.7292(9) 0.1261(3) -0.0083(5) 0.056(3) Uani 1 1 d . . .
C24 C 0.8234(12) 0.1454(6) -0.0090(6) 0.109(7) Uani 1 1 d . A .
H24A H 0.8492 0.1449 -0.0447 0.164 Uiso 1 1 calc R . .
H24B H 0.8671 0.1315 0.0146 0.164 Uiso 1 1 calc R . .
H24C H 0.8166 0.1725 0.0027 0.164 Uiso 1 1 calc R . .
C25 C 0.6669(17) 0.1503(8) -0.0425(7) 0.163(12) Uani 1 1 d . A .
H25A H 0.6912 0.1496 -0.0786 0.244 Uiso 1 1 calc R . .
H25B H 0.6668 0.1773 -0.0298 0.244 Uiso 1 1 calc R . .
H25C H 0.6016 0.1399 -0.0418 0.244 Uiso 1 1 calc R . .
C26 C 0.7397(14) 0.0846(4) -0.0271(6) 0.100(6) Uani 1 1 d . A .
H26A H 0.7642 0.0846 -0.0632 0.150 Uiso 1 1 calc R . .
H26B H 0.6773 0.0717 -0.0263 0.150 Uiso 1 1 calc R . .
H26C H 0.7843 0.0706 -0.0043 0.150 Uiso 1 1 calc R . .
O11 O 0.8168(5) 0.2759(2) 0.1451(3) 0.0460(18) Uani 1 1 d . . .
O12 O 0.8161(6) 0.2112(2) 0.1507(4) 0.062(2) Uani 1 1 d . A .
C27 C 0.8563(8) 0.2431(4) 0.1429(5) 0.059(3) Uani 1 1 d . A .
C28 C 0.9634(8) 0.2420(3) 0.1314(5) 0.073(4) Uani 1 1 d D . .
C29A C 1.0147(18) 0.2093(6) 0.1619(9) 0.043(6) Uiso 0.40 1 d PD A 1
H29A H 0.9963 0.2105 0.1990 0.064 Uiso 0.40 1 calc PR A 1
H29B H 1.0840 0.2127 0.1588 0.064 Uiso 0.40 1 calc PR A 1
H29C H 0.9965 0.1839 0.1474 0.064 Uiso 0.40 1 calc PR A 1
C30A C 0.991(3) 0.2421(9) 0.0755(7) 0.086(11) Uiso 0.40 1 d PD A 1
H30A H 1.0610 0.2410 0.0726 0.129 Uiso 0.40 1 calc PR A 1
H30B H 0.9678 0.2660 0.0587 0.129 Uiso 0.40 1 calc PR A 1
H30C H 0.9632 0.2193 0.0580 0.129 Uiso 0.40 1 calc PR A 1
C31A C 0.996(3) 0.2808(6) 0.1576(12) 0.104(14) Uiso 0.40 1 d PD A 1
H31A H 0.9765 0.2808 0.1946 0.156 Uiso 0.40 1 calc PR A 1
H31B H 0.9652 0.3029 0.1396 0.156 Uiso 0.40 1 calc PR A 1
H31C H 1.0651 0.2833 0.1551 0.156 Uiso 0.40 1 calc PR A 1
C29B C 0.9742(15) 0.2113(5) 0.0857(7) 0.062(5) Uiso 0.60 1 d PD A 2
H29D H 0.9368 0.2199 0.0553 0.093 Uiso 0.60 1 calc PR A 2
H29E H 0.9509 0.1859 0.0976 0.093 Uiso 0.60 1 calc PR A 2
H29F H 1.0416 0.2092 0.0758 0.093 Uiso 0.60 1 calc PR A 2
C30B C 0.9995(18) 0.2800(5) 0.1084(8) 0.086(8) Uiso 0.60 1 d PD A 2
H30D H 0.9582 0.2878 0.0791 0.129 Uiso 0.60 1 calc PR A 2
H30E H 1.0650 0.2764 0.0956 0.129 Uiso 0.60 1 calc PR A 2
H30F H 0.9986 0.3003 0.1354 0.129 Uiso 0.60 1 calc PR A 2
C31B C 1.0202(14) 0.2279(5) 0.1769(6) 0.057(5) Uiso 0.60 1 d PD A 2
H31D H 0.9929 0.2033 0.1899 0.085 Uiso 0.60 1 calc PR A 2
H31E H 1.0186 0.2475 0.2049 0.085 Uiso 0.60 1 calc PR A 2
H31F H 1.0864 0.2235 0.1660 0.085 Uiso 0.60 1 calc PR A 2
O13 O 0.7277(5) 0.3318(2) 0.2014(2) 0.0406(16) Uani 1 1 d . . .
O14 O 0.6254(5) 0.33074(19) 0.2686(2) 0.0376(16) Uani 1 1 d . A .
C32 C 0.6949(8) 0.3440(3) 0.2436(4) 0.041(2) Uani 1 1 d . A .
C33 C 0.7533(10) 0.3788(3) 0.2686(4) 0.085(5) Uani 1 1 d D . .
C34A C 0.731(2) 0.4147(7) 0.2337(9) 0.074(8) Uiso 0.50 1 d PD A 1
H34A H 0.7449 0.4084 0.1970 0.112 Uiso 0.50 1 calc PR A 1
H34B H 0.7710 0.4368 0.2447 0.112 Uiso 0.50 1 calc PR A 1
H34C H 0.6636 0.4217 0.2373 0.112 Uiso 0.50 1 calc PR A 1
C35A C 0.862(2) 0.3708(15) 0.2638(15) 0.23(3) Uiso 0.50 1 d PD A 1
H35A H 0.8779 0.3648 0.2272 0.341 Uiso 0.50 1 calc PR A 1
H35B H 0.8794 0.3485 0.2860 0.341 Uiso 0.50 1 calc PR A 1
H35C H 0.8978 0.3939 0.2751 0.341 Uiso 0.50 1 calc PR A 1
C36A C 0.729(2) 0.3869(8) 0.3256(7) 0.072(8) Uiso 0.50 1 d PD A 1
H36A H 0.7662 0.4091 0.3382 0.108 Uiso 0.50 1 calc PR A 1
H36B H 0.7433 0.3638 0.3468 0.108 Uiso 0.50 1 calc PR A 1
H36C H 0.6604 0.3930 0.3285 0.108 Uiso 0.50 1 calc PR A 1
C34B C 0.7857(17) 0.4085(6) 0.2279(8) 0.059(6) Uiso 0.50 1 d PD A 2
H34D H 0.8199 0.4298 0.2453 0.088 Uiso 0.50 1 calc PR A 2
H34E H 0.7298 0.4190 0.2095 0.088 Uiso 0.50 1 calc PR A 2
H34F H 0.8282 0.3958 0.2025 0.088 Uiso 0.50 1 calc PR A 2
C35B C 0.8430(17) 0.3591(8) 0.2926(10) 0.081(9) Uiso 0.50 1 d PD A 2
H35D H 0.8837 0.3790 0.3088 0.122 Uiso 0.50 1 calc PR A 2
H35E H 0.8787 0.3456 0.2649 0.122 Uiso 0.50 1 calc PR A 2
H35F H 0.8232 0.3401 0.3193 0.122 Uiso 0.50 1 calc PR A 2
C36B C 0.6959(17) 0.3984(7) 0.3127(8) 0.060(7) Uiso 0.50 1 d PD A 2
H36D H 0.7329 0.4201 0.3273 0.090 Uiso 0.50 1 calc PR A 2
H36E H 0.6828 0.3793 0.3404 0.090 Uiso 0.50 1 calc PR A 2
H36F H 0.6355 0.4083 0.2986 0.090 Uiso 0.50 1 calc PR A 2
O15 O 0.4818(6) 0.1911(2) 0.1141(4) 0.064(2) Uani 1 1 d . A .
O16 O 0.4608(6) 0.2290(2) 0.1818(3) 0.060(2) Uani 1 1 d . A .
C37 C 0.4340(8) 0.2167(3) 0.1386(4) 0.043(2) Uani 1 1 d . . .
C38 C 0.3469(7) 0.2321(3) 0.1092(4) 0.041(2) Uani 1 1 d . A .
C39 C 0.2805(8) 0.1984(3) 0.0968(5) 0.054(3) Uani 1 1 d . . .
H39A H 0.3144 0.1791 0.0754 0.081 Uiso 1 1 calc R A .
H39B H 0.2249 0.2081 0.0774 0.081 Uiso 1 1 calc R . .
H39C H 0.2592 0.1862 0.1296 0.081 Uiso 1 1 calc R . .
C40 C 0.3853(11) 0.2500(5) 0.0584(5) 0.084(5) Uani 1 1 d . . .
H40A H 0.4279 0.2718 0.0669 0.126 Uiso 1 1 calc R A .
H40B H 0.3318 0.2595 0.0371 0.126 Uiso 1 1 calc R . .
H40C H 0.4208 0.2301 0.0387 0.126 Uiso 1 1 calc R . .
C41 C 0.2952(10) 0.2628(4) 0.1412(6) 0.079(4) Uani 1 1 d . . .
H41A H 0.3388 0.2845 0.1487 0.118 Uiso 1 1 calc R A .
H41B H 0.2732 0.2513 0.1742 0.118 Uiso 1 1 calc R . .
H41C H 0.2402 0.2725 0.1213 0.118 Uiso 1 1 calc R . .
N3 N 0.6705(6) 0.1533(3) 0.2781(4) 0.046(2) Uani 1 1 d . . .
O17 O 0.6004(5) 0.15966(18) 0.2478(3) 0.0372(15) Uani 1 1 d . A .
O18 O 0.6632(6) 0.1259(3) 0.3104(3) 0.061(2) Uani 1 1 d . A .
O19 O 0.7434(6) 0.1733(3) 0.2739(4) 0.065(2) Uani 1 1 d . A .
Cl1 Cl 0.9217(7) 0.1175(3) 0.4268(4) 0.210(4) Uiso 1 1 d . . .
Cl2 Cl 0.8490(13) 0.0565(6) 0.3649(8) 0.398(10) Uiso 1 1 d . . .
C51 C 0.8456(18) 0.1067(7) 0.3773(10) 0.149(9) Uiso 1 1 d . . .
H51A H 0.8641 0.1212 0.3453 0.179 Uiso 1 1 calc R . .
H51B H 0.7799 0.1146 0.3870 0.179 Uiso 1 1 calc R . .
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'
Cr Cr 0.3209 0.6236 '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'
Cl Cl 0.1484 0.1585 '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 O3 139.1(3) 3_655 .
O3 La1 O8 73.1(3) 3_655 3_655
O3 La1 O8 77.7(2) . 3_655
O3 La1 O8 77.7(2) 3_655 .
O3 La1 O8 73.1(3) . .
O8 La1 O8 87.6(4) 3_655 .
O3 La1 O1A 64.2(4) 3_655 3_655
O3 La1 O1A 131.5(4) . 3_655
O8 La1 O1A 72.4(4) 3_655 3_655
O8 La1 O1A 140.5(4) . 3_655
O3 La1 O1A 131.5(4) 3_655 .
O3 La1 O1A 64.2(4) . .
O8 La1 O1A 140.5(4) 3_655 .
O8 La1 O1A 72.4(4) . .
O1A La1 O1A 142.1(8) 3_655 .
O3 La1 O17 79.2(2) 3_655 3_655
O3 La1 O17 141.0(2) . 3_655
O8 La1 O17 133.6(2) 3_655 3_655
O8 La1 O17 122.0(3) . 3_655
O1A La1 O17 62.1(4) 3_655 3_655
O1A La1 O17 85.3(4) . 3_655
O3 La1 O17 141.0(2) 3_655 .
O3 La1 O17 79.2(2) . .
O8 La1 O17 122.0(3) 3_655 .
O8 La1 O17 133.6(2) . .
O1A La1 O17 85.3(4) 3_655 .
O1A La1 O17 62.1(4) . .
O17 La1 O17 64.7(3) 3_655 .
O3 La1 N11B 68.8(6) 3_655 3_655
O3 La1 N11B 126.3(5) . 3_655
O8 La1 N11B 70.5(6) 3_655 3_655
O8 La1 N11B 143.9(6) . 3_655
O1A La1 N11B 141.5(4) . 3_655
O17 La1 N11B 65.0(6) 3_655 3_655
O17 La1 N11B 82.4(6) . 3_655
O3 La1 N11B 126.3(5) 3_655 .
O3 La1 N11B 68.8(6) . .
O8 La1 N11B 143.9(6) 3_655 .
O8 La1 N11B 70.5(6) . .
O1A La1 N11B 141.5(4) 3_655 .
O17 La1 N11B 82.4(6) 3_655 .
O17 La1 N11B 65.0(6) . .
N11B La1 N11B 141.7(12) 3_655 .
O3 La1 O18 131.5(3) 3_655 .
O3 La1 O18 65.8(3) . .
O8 La1 O18 77.0(3) 3_655 .
O8 La1 O18 138.3(3) . .
O1A La1 O18 70.8(4) 3_655 .
O1A La1 O18 95.4(4) . .
O17 La1 O18 95.6(2) 3_655 .
O17 La1 O18 45.0(2) . .
N11B La1 O18 65.6(6) 3_655 .
N11B La1 O18 100.1(5) . .
O3 La1 O18 65.8(3) 3_655 3_655
O3 La1 O18 131.5(3) . 3_655
O8 La1 O18 138.3(3) 3_655 3_655
O8 La1 O18 77.0(3) . 3_655
O1A La1 O18 95.4(4) 3_655 3_655
O1A La1 O18 70.8(4) . 3_655
O17 La1 O18 45.0(2) 3_655 3_655
O17 La1 O18 95.6(2) . 3_655
N11B La1 O18 100.1(5) 3_655 3_655
N11B La1 O18 65.6(6) . 3_655
O18 La1 O18 137.6(3) . 3_655
O5 La2 O4 138.8(2) . .
O5 La2 O10 81.2(2) . .
O4 La2 O10 72.6(3) . .
O5 La2 O12 73.0(2) . .
O4 La2 O12 73.9(2) . .
O10 La2 O12 85.8(3) . .
O5 La2 O15 74.9(2) . .
O4 La2 O15 126.5(3) . .
O10 La2 O15 76.7(3) . .
O12 La2 O15 145.4(3) . .
O5 La2 O2 65.11(19) . .
O4 La2 O2 126.1(2) . .
O10 La2 O2 144.1(2) . .
O12 La2 O2 73.5(2) . .
O15 La2 O2 104.3(2) . .
O5 La2 O17 141.86(19) . .
O4 La2 O17 74.7(2) . .
O10 La2 O17 135.4(2) . .
O12 La2 O17 113.1(3) . .
O15 La2 O17 100.2(3) . .
O2 La2 O17 80.24(19) . .
O5 La2 O1A 140.7(4) . .
O4 La2 O1A 61.6(4) . .
O10 La2 O1A 75.9(4) . .
O12 La2 O1A 135.1(4) . .
O15 La2 O1A 69.0(4) . .
O2 La2 O1A 138.8(4) . .
O17 La2 O1A 62.1(4) . .
O5 La2 N11B 135.5(5) . .
O4 La2 N11B 66.4(6) . .
O10 La2 N11B 74.4(6) . .
O12 La2 N11B 139.3(6) . .
O15 La2 N11B 63.6(5) . .
O2 La2 N11B 139.0(6) . .
O17 La2 N11B 65.2(6) . .
O5 La2 O16 73.5(2) . .
O4 La2 O16 147.5(2) . .
O10 La2 O16 120.6(2) . .
O12 La2 O16 132.6(2) . .
O15 La2 O16 45.3(2) . .
O2 La2 O16 62.45(19) . .
O17 La2 O16 76.78(19) . .
O1A La2 O16 91.4(4) . .
N11B La2 O16 87.7(6) . .
O6 La3 O6 133.8(3) 3_655 .
O6 La3 O14 72.3(2) 3_655 3_655
O6 La3 O14 76.3(2) . 3_655
O6 La3 O14 76.3(2) 3_655 .
O6 La3 O14 72.3(2) . .
O14 La3 O14 92.6(3) 3_655 .
O6 La3 O16 74.4(2) 3_655 3_655
O6 La3 O16 144.3(2) . 3_655
O14 La3 O16 139.4(2) 3_655 3_655
O14 La3 O16 101.3(2) . 3_655
O6 La3 O16 144.3(2) 3_655 .
O6 La3 O16 74.4(2) . .
O14 La3 O16 101.3(2) 3_655 .
O14 La3 O16 139.4(2) . .
O16 La3 O16 92.5(3) 3_655 .
O6 La3 O2 136.1(2) 3_655 .
O6 La3 O2 65.19(19) . .
O14 La3 O2 141.44(19) 3_655 .
O14 La3 O2 75.4(2) . .
O16 La3 O2 79.1(2) 3_655 .
O16 La3 O2 70.0(3) . .
O6 La3 O2 65.20(19) 3_655 3_655
O6 La3 O2 136.1(2) . 3_655
O14 La3 O2 75.4(2) 3_655 3_655
O14 La3 O2 141.44(19) . 3_655
O16 La3 O2 70.0(3) 3_655 3_655
O16 La3 O2 79.1(2) . 3_655
O2 La3 O2 134.9(3) . 3_655
O4 Cr1A O3 100.5(4) . .
O4 Cr1A O1A 85.5(6) . .
O3 Cr1A O1A 87.7(6) . .
O4 Cr1A N1A 86.3(5) . .
O3 Cr1A N1A 86.0(5) . .
O1A Cr1A N1A 168.6(6) . .
O4 Cr1A O9 89.1(4) . .
O3 Cr1A O9 170.0(5) . .
O1A Cr1A O9 90.2(6) . .
N1A Cr1A O9 97.5(5) . .
O4 Cr1A O7 168.2(4) . .
O3 Cr1A O7 89.8(4) . .
O1A Cr1A O7 89.3(6) . .
N1A Cr1A O7 100.2(5) . .
O9 Cr1A O7 80.4(4) . .
O9 Cr1B O7 96.0(4) . .
O9 Cr1B N11B 102.9(9) . .
O7 Cr1B N11B 101.4(9) . .
O9 Cr1B O4 89.1(4) . .
O7 Cr1B O4 167.7(5) . .
N11B Cr1B O4 88.3(8) . .
O9 Cr1B O3 165.0(5) . .
O7 Cr1B O3 89.3(5) . .
N11B Cr1B O3 89.8(8) . .
O4 Cr1B O3 83.1(4) . .
O9 Cr1B N1B 84.6(6) . .
O7 Cr1B N1B 87.0(6) . .
N11B Cr1B N1B 167.9(8) . .
O4 Cr1B N1B 82.3(5) . .
O3 Cr1B N1B 81.6(5) . .
O5 Cr2 O6 94.8(3) . .
O5 Cr2 O11 89.9(3) . .
O6 Cr2 O11 174.1(3) . .
O5 Cr2 O2 87.5(3) . .
O6 Cr2 O2 87.3(2) . .
O11 Cr2 O2 96.4(3) . .
O5 Cr2 O13 174.6(3) . .
O6 Cr2 O13 89.3(3) . .
O11 Cr2 O13 85.8(3) . .
O2 Cr2 O13 96.2(3) . .
O5 Cr2 N2 83.6(3) . .
O6 Cr2 N2 84.0(3) . .
O11 Cr2 N2 93.1(3) . .
O2 Cr2 N2 167.0(3) . .
O13 Cr2 N2 93.3(3) . .
Cr1A O1A La1 96.8(7) . .
Cr1A O1A La2 98.9(7) . .
La1 O1A La2 117.6(6) . .
Cr1A O1A H1A 113.7 . .
La1 O1A H1A 113.7 . .
La2 O1A H1A 113.7 . .
N12B N11B Cr1B 101(2) . .
N12B N11B La1 117(2) . .
Cr1B N11B La1 96.6(10) . .
N12B N11B La2 124(2) . .
Cr1B N11B La2 97.9(10) . .
La1 N11B La2 112.3(8) . .
N11B N12B N13B 169(3) . .
Cr2 O2 La3 99.9(2) . .
Cr2 O2 La2 99.1(2) . .
La3 O2 La2 118.7(2) . .
Cr2 O2 H2 112.5 . .
La3 O2 H2 112.5 . .
La2 O2 H2 112.5 . .
C3A N1A C5A 111.8(11) . .
C3A N1A C1A 110.0(11) . .
C5A N1A C1A 110.0(11) . .
C3A N1A Cr1A 107.3(12) . .
C5A N1A Cr1A 111.5(12) . .
C1A N1A Cr1A 106.1(11) . .
C2A C1A N1A 103.6(17) . .
C2A C1A H1A1 111.0 . .
N1A C1A H1A1 111.0 . .
C2A C1A H1A2 111.0 . .
N1A C1A H1A2 111.0 . .
H1A1 C1A H1A2 109.0 . .
O3 C2A C1A 112.8(19) . .
O3 C2A H2A1 109.0 . .
C1A C2A H2A1 109.0 . .
O3 C2A H2A2 109.0 . .
C1A C2A H2A2 109.0 . .
H2A1 C2A H2A2 107.8 . .
C4A C3A N1A 107.3(18) . .
C4A C3A H3A1 110.3 . .
N1A C3A H3A1 110.3 . .
C4A C3A H3A2 110.3 . .
N1A C3A H3A2 110.3 . .
H3A1 C3A H3A2 108.5 . .
C3A C4A O4 114(2) . .
C3A C4A H4A1 108.7 . .
O4 C4A H4A1 108.7 . .
C3A C4A H4A2 108.7 . .
O4 C4A H4A2 108.7 . .
H4A1 C4A H4A2 107.6 . .
N1A C5A C6A 117.1(17) . .
N1A C5A H5A1 108.0 . .
C6A C5A H5A1 108.0 . .
N1A C5A H5A2 108.0 . .
C6A C5A H5A2 108.0 . .
H5A1 C5A H5A2 107.3 . .
C5A C6A C7A 112(2) . .
C5A C6A H6A1 109.1 . .
C7A C6A H6A1 109.1 . .
C5A C6A H6A2 109.1 . .
C7A C6A H6A2 109.1 . .
H6A1 C6A H6A2 107.9 . .
C6A C7A C8A 110(3) . .
C6A C7A H7A1 109.8 . .
C8A C7A H7A1 109.8 . .
C6A C7A H7A2 109.8 . .
C8A C7A H7A2 109.8 . .
H7A1 C7A H7A2 108.2 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C3B N1B C1B 112.8(13) . .
C3B N1B C5B 110.4(11) . .
C1B N1B C5B 111.1(12) . .
C3B N1B Cr1B 104.6(12) . .
C1B N1B Cr1B 104.2(16) . .
C5B N1B Cr1B 113.5(13) . .
N1B C1B C2B 128(3) . .
N1B C1B H1B1 105.4 . .
C2B C1B H1B1 105.4 . .
N1B C1B H1B2 105.4 . .
C2B C1B H1B2 105.4 . .
H1B1 C1B H1B2 106.0 . .
O3 C2B C1B 102(2) . .
O3 C2B H2B1 111.4 . .
C1B C2B H2B1 111.4 . .
O3 C2B H2B2 111.4 . .
C1B C2B H2B2 111.4 . .
H2B1 C2B H2B2 109.2 . .
C4B C3B N1B 116.3(19) . .
C4B C3B H3B1 108.2 . .
N1B C3B H3B1 108.2 . .
C4B C3B H3B2 108.2 . .
N1B C3B H3B2 108.2 . .
H3B1 C3B H3B2 107.4 . .
O4 C4B C3B 118(2) . .
O4 C4B H4B1 107.8 . .
C3B C4B H4B1 107.8 . .
O4 C4B H4B2 107.8 . .
C3B C4B H4B2 107.8 . .
H4B1 C4B H4B2 107.1 . .
N1B C5B C6B 115.9(19) . .
N1B C5B H5B1 108.3 . .
C6B C5B H5B1 108.3 . .
N1B C5B H5B2 108.3 . .
C6B C5B H5B2 108.3 . .
H5B1 C5B H5B2 107.4 . .
C5B C6B C7B 112(2) . .
C5B C6B H6B1 109.2 . .
C7B C6B H6B1 109.2 . .
C5B C6B H6B2 109.2 . .
C7B C6B H6B2 109.2 . .
H6B1 C6B H6B2 107.9 . .
C6B C7B C8B 111(3) . .
C6B C7B H7B1 109.5 . .
C8B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
C8B C7B H7B2 109.5 . .
H7B1 C7B H7B2 108.1 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C2A O3 Cr1A 105.2(11) . .
C2B O3 Cr1B 120.8(11) . .
C2A O3 La1 133.4(9) . .
C2B O3 La1 134.8(11) . .
Cr1A O3 La1 110.5(4) . .
Cr1B O3 La1 101.8(4) . .
C4A O4 Cr1A 113.2(10) . .
C4B O4 Cr1B 113.2(11) . .
C4B O4 La2 135.5(11) . .
C4A O4 La2 134.8(10) . .
Cr1A O4 La2 111.9(4) . .
Cr1B O4 La2 102.4(3) . .
C11A N2 C9A 115.6(8) . .
C13B N2 C9B 111.0(10) . .
C11A N2 C13A 111.3(7) . .
C9A N2 C13A 110.5(7) . .
C13B N2 C11B 108.0(10) . .
C9B N2 C11B 106.4(10) . .
C11A N2 Cr2 102.0(7) . .
C9A N2 Cr2 106.9(6) . .
C13B N2 Cr2 118.4(10) . .
C9B N2 Cr2 105.7(9) . .
C13A N2 Cr2 110.1(7) . .
C11B N2 Cr2 106.8(8) . .
N2 C9A C10 111.3(9) . .
N2 C9A H9A1 109.4 . .
C10 C9A H9A1 109.4 . .
N2 C9A H9A2 109.4 . .
C10 C9A H9A2 109.4 . .
H9A1 C9A H9A2 108.0 . .
C10 C9B N2 110.6(12) . .
C10 C9B H9B1 109.5 . .
N2 C9B H9B1 109.5 . .
C10 C9B H9B2 109.5 . .
N2 C9B H9B2 109.5 . .
H9B1 C9B H9B2 108.1 . .
O5 C10 C9B 117.8(11) . .
O5 C10 C9A 111.2(9) . .
O5 C10 H10A 109.4 . .
C9A C10 H10A 109.4 . .
O5 C10 H10B 109.4 . .
C9A C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C10 O5 Cr2 113.6(6) . .
C10 O5 La2 135.7(5) . .
Cr2 O5 La2 105.4(3) . .
N2 C11A C12 111.1(9) . .
N2 C11A H11A 109.4 . .
C12 C11A H11A 109.4 . .
N2 C11A H11B 109.4 . .
C12 C11A H11B 109.4 . .
H11A C11A H11B 108.0 . .
C12 C11B N2 109.1(12) . .
C12 C11B H11C 109.9 . .
N2 C11B H11C 109.9 . .
C12 C11B H11D 109.9 . .
N2 C11B H11D 109.9 . .
H11C C11B H11D 108.3 . .
C11B C12 O6 112.3(11) . .
O6 C12 C11A 112.8(9) . .
O6 C12 H12A 109.0 . .
C11A C12 H12A 109.0 . .
O6 C12 H12B 109.0 . .
C11A C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C12 O6 Cr2 112.9(5) . .
C12 O6 La3 137.8(5) . .
Cr2 O6 La3 104.8(2) . .
N2 C13A C14A 117.2(10) . .
N2 C13A H13A 108.0 . .
C14A C13A H13A 108.0 . .
N2 C13A H13B 108.0 . .
C14A C13A H13B 108.0 . .
H13A C13A H13B 107.2 . .
C15A C14A C13A 112.0(11) . .
C15A C14A H14A 109.2 . .
C13A C14A H14A 109.2 . .
C15A C14A H14B 109.2 . .
C13A C14A H14B 109.2 . .
H14A C14A H14B 107.9 . .
C16A C15A C14A 111.2(13) . .
C16A C15A H15A 109.4 . .
C14A C15A H15A 109.4 . .
C16A C15A H15B 109.4 . .
C14A C15A H15B 109.4 . .
H15A C15A H15B 108.0 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
N2 C13B C14B 114.8(16) . .
N2 C13B H13C 108.6 . .
C14B C13B H13C 108.6 . .
N2 C13B H13D 108.6 . .
C14B C13B H13D 108.6 . .
H13C C13B H13D 107.6 . .
C15B C14B C13B 109.3(17) . .
C15B C14B H14C 109.8 . .
C13B C14B H14C 109.8 . .
C15B C14B H14D 109.8 . .
C13B C14B H14D 109.8 . .
H14C C14B H14D 108.3 . .
C16B C15B C14B 111(2) . .
C16B C15B H15C 109.4 . .
C14B C15B H15C 109.4 . .
C16B C15B H15D 109.4 . .
C14B C15B H15D 109.4 . .
H15C C15B H15D 108.0 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C17 O7 Cr1B 128.4(7) . .
C17 O7 Cr1A 127.9(7) . .
C17 O8 La1 137.0(8) . .
O8 C17 O7 124.7(11) . .
O8 C17 C18 118.6(11) . .
O7 C17 C18 116.6(10) . .
C20 C18 C19 111.2(14) . .
C20 C18 C21 106.4(16) . .
C19 C18 C21 110.1(15) . .
C20 C18 C17 108.6(13) . .
C19 C18 C17 109.7(10) . .
C21 C18 C17 110.8(12) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 O9 Cr1B 130.9(7) . .
C22 O9 Cr1A 130.0(7) . .
C22 O10 La2 136.7(8) . .
O10 C22 O9 124.8(10) . .
O10 C22 C23 117.6(10) . .
O9 C22 C23 117.4(10) . .
C24 C23 C25 105.6(15) . .
C24 C23 C26 109.3(13) . .
C25 C23 C26 113.3(14) . .
C24 C23 C22 108.0(11) . .
C25 C23 C22 109.2(11) . .
C26 C23 C22 111.2(10) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O11 Cr2 129.8(7) . .
C27 O12 La2 135.4(8) . .
O12 C27 O11 125.5(10) . .
O12 C27 C28 116.8(11) . .
O11 C27 C28 117.7(10) . .
C31B C28 C30B 113.8(11) . .
C30A C28 C27 116.3(17) . .
C31B C28 C27 112.5(12) . .
C30B C28 C27 112.3(13) . .
C30A C28 C29A 111.5(13) . .
C27 C28 C29A 112.3(13) . .
C30A C28 C31A 109.7(13) . .
C27 C28 C31A 100.4(18) . .
C29A C28 C31A 105.7(12) . .
C31B C28 C29B 108.0(10) . .
C30B C28 C29B 104.7(10) . .
C27 C28 C29B 104.6(12) . .
C28 C29A H29A 109.5 . .
C28 C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C28 C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C28 C30A H30A 109.5 . .
C28 C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C28 C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C28 C31A H31A 109.5 . .
C28 C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C28 C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C28 C29B H29D 109.5 . .
C28 C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C28 C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C28 C30B H30D 109.5 . .
C28 C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C28 C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C28 C31B H31D 109.5 . .
C28 C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C28 C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C32 O13 Cr2 129.7(6) . .
C32 O14 La3 134.4(6) . .
O13 C32 O14 127.3(8) . .
O13 C32 C33 114.4(8) . .
O14 C32 C33 118.2(8) . .
C34B C33 C36B 111.2(11) . .
C36A C33 C34A 111.0(12) . .
C34B C33 C35B 108.6(11) . .
C36B C33 C35B 109.0(11) . .
C36A C33 C35A 109.4(13) . .
C34A C33 C35A 106.9(13) . .
C36A C33 C32 114.0(14) . .
C34B C33 C32 112.5(12) . .
C36B C33 C32 110.8(13) . .
C34A C33 C32 105.3(13) . .
C35B C33 C32 104.5(14) . .
C35A C33 C32 110(2) . .
C33 C34A H34A 109.5 . .
C33 C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33 C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C33 C35A H35A 109.5 . .
C33 C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C33 C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C33 C36A H36A 109.5 . .
C33 C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C33 C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C33 C34B H34D 109.5 . .
C33 C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33 C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C33 C35B H35D 109.5 . .
C33 C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
C33 C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
C33 C36B H36D 109.5 . .
C33 C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C33 C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C37 O15 La2 107.4(7) . .
C37 O16 La3 156.2(7) . .
C37 O16 La2 84.6(7) . .
La3 O16 La2 106.7(3) . .
O16 C37 O15 120.9(11) . .
O16 C37 C38 124.2(11) . .
O15 C37 C38 114.8(9) . .
C39 C38 C41 110.4(10) . .
C39 C38 C37 109.3(9) . .
C41 C38 C37 111.0(9) . .
C39 C38 C40 110.1(9) . .
C41 C38 C40 110.2(11) . .
C37 C38 C40 105.8(9) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O19 N3 O18 122.8(10) . .
O19 N3 O17 119.4(9) . .
O18 N3 O17 117.8(8) . .
N3 O17 La2 115.1(5) . .
N3 O17 La1 104.8(5) . .
La2 O17 La1 117.5(2) . .
N3 O18 La1 89.5(6) . .
Cl1 C51 Cl2 109.4(16) . .
Cl1 C51 H51A 109.8 . .
Cl2 C51 H51A 109.8 . .
Cl1 C51 H51B 109.8 . .
Cl2 C51 H51B 109.8 . .
H51A C51 H51B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.402(7) 3_655
La1 O3 2.402(7) .
La1 O8 2.509(8) 3_655
La1 O8 2.509(8) .
La1 O1A 2.610(19) 3_655
La1 O1A 2.610(19) .
La1 O17 2.630(6) 3_655
La1 O17 2.630(6) .
La1 N11B 2.69(3) 3_655
La1 N11B 2.69(3) .
La1 O18 2.954(9) .
La1 O18 2.954(9) 3_655
La2 O5 2.448(6) .
La2 O4 2.456(7) .
La2 O10 2.475(7) .
La2 O12 2.523(8) .
La2 O15 2.527(9) .
La2 O2 2.593(6) .
La2 O17 2.611(6) .
La2 O1A 2.628(19) .
La2 N11B 2.70(3) .
La2 O16 3.012(10) .
La2 Cr2 3.5059(15) .
La2 Cr1B 3.554(8) .
La3 O6 2.463(6) 3_655
La3 O6 2.463(6) .
La3 O14 2.516(6) 3_655
La3 O14 2.516(6) .
La3 O16 2.523(8) 3_655
La3 O16 2.523(8) .
La3 O2 2.579(6) .
La3 O2 2.579(6) 3_655
La3 Cr2 3.5138(14) .
La3 Cr2 3.5138(14) 3_655
Cr1A O4 1.814(9) .
Cr1A O3 1.823(9) .
Cr1A O1A 2.023(18) .
Cr1A N1A 2.107(15) .
Cr1A O9 2.112(9) .
Cr1A O7 2.120(10) .
Cr1B O9 1.832(10) .
Cr1B O7 1.841(10) .
Cr1B N11B 1.97(3) .
Cr1B O4 2.095(10) .
Cr1B O3 2.121(10) .
Cr1B N1B 2.128(18) .
Cr2 O5 1.941(6) .
Cr2 O6 1.955(6) .
Cr2 O11 1.979(7) .
Cr2 O2 1.984(6) .
Cr2 O13 1.987(6) .
Cr2 N2 2.106(8) .
O1A H1A 1.0000 .
N11B N12B 1.147(17) .
N12B N13B 1.174(17) .
O2 H2 1.0000 .
N1A C3A 1.489(16) .
N1A C5A 1.497(15) .
N1A C1A 1.502(16) .
C1A C2A 1.504(16) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A O3 1.41(3) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.486(16) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A O4 1.48(2) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.52(2) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A C7A 1.55(3) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.57(3) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
N1B C3B 1.493(16) .
N1B C1B 1.495(17) .
N1B C5B 1.505(15) .
C1B C2B 1.523(16) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B O3 1.46(3) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.488(16) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B O4 1.29(2) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.53(2) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C7B 1.54(3) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B C8B 1.57(3) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
N2 C11A 1.464(11) .
N2 C9A 1.475(11) .
N2 C13B 1.490(13) .
N2 C9B 1.500(14) .
N2 C13A 1.520(11) .
N2 C11B 1.541(14) .
C9A C10 1.496(12) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C9B C10 1.483(15) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10 O5 1.391(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11A C12 1.514(12) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C11B C12 1.473(15) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12 O6 1.424(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13A C14A 1.550(17) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.542(19) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.54(2) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C13B C14B 1.55(2) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.54(2) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.54(3) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
O7 C17 1.284(14) .
O8 C17 1.248(13) .
C17 C18 1.523(16) .
C18 C20 1.46(2) .
C18 C19 1.476(17) .
C18 C21 1.52(2) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O9 C22 1.280(14) .
O10 C22 1.257(12) .
C22 C23 1.538(15) .
C23 C24 1.475(19) .
C23 C25 1.49(2) .
C23 C26 1.506(17) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O11 C27 1.254(14) .
O12 C27 1.246(14) .
C27 C28 1.528(16) .
C28 C30A 1.477(16) .
C28 C31B 1.487(14) .
C28 C30B 1.514(15) .
C28 C29A 1.541(15) .
C28 C31A 1.555(17) .
C28 C29B 1.575(15) .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
O13 C32 1.244(12) .
O14 C32 1.249(11) .
C32 C33 1.578(14) .
C33 C36A 1.517(15) .
C33 C34B 1.524(15) .
C33 C36B 1.535(15) .
C33 C34A 1.550(16) .
C33 C35B 1.551(16) .
C33 C35A 1.553(17) .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
O15 C37 1.268(13) .
O16 C37 1.239(12) .
C37 C38 1.524(14) .
C38 C39 1.515(14) .
C38 C41 1.515(16) .
C38 C40 1.530(16) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N3 O19 1.233(11) .
N3 O18 1.251(11) .
N3 O17 1.268(11) .
Cl1 C51 1.69(2) .
Cl2 C51 1.75(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142874
