#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:18:02 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705719.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_7705719
loop_
_publ_author_name
'Koehne, Ingo'
'Lik, Artur'
'Gerstel, Miriam'
'Bruhn, Clemens'
'Reithmaier, Johann Peter'
'Benyoucef, Mohamed'
'Pietschnig, Rudolf'
_publ_section_title
;
 Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy,
 Er) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16683
_journal_page_last               16692
_journal_paper_doi               10.1039/d0dt03047c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C78 H126 Cl6 La2 O18 P6'
_chemical_formula_sum            'C78 H126 Cl6 La2 O18 P6'
_chemical_formula_weight         2028.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.100(2)
_cell_angle_beta                 104.058(2)
_cell_angle_gamma                119.094(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9287(4)
_cell_length_b                   13.9984(4)
_cell_length_c                   14.8205(4)
_cell_measurement_reflns_used    32151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.63
_cell_measurement_theta_min      3.12
_cell_volume                     2417.11(13)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Mercury (P. A. Wood et al., 2020)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.83, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19757
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.350
_diffrn_reflns_theta_min         3.115
_exptl_absorpt_coefficient_mu    9.676
_exptl_absorpt_correction_T_max  0.5472
_exptl_absorpt_correction_T_min  0.1775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0484P)²+1.8573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8807
_reflns_number_total             9025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           sv0743
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_original_cell_volume        2417.10(13)
_cod_database_code               7705719
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.323
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C21(H21), C24(H24), C34(H34), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2261(2) 0.2226(2) 0.84854(19) 0.0226(5) Uani 1 1 d . . . . .
H1A H 0.288196 0.225143 0.825530 0.027 Uiso 1 1 calc R . . . .
H1B H 0.257026 0.247037 0.917627 0.027 Uiso 1 1 calc R . . . .
C2 C 0.1291(2) 0.1037(2) 0.82930(19) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.0563(2) 0.0671(2) 0.88624(19) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.066935 0.117292 0.936874 0.028 Uiso 1 1 calc R . . . .
C4 C -0.0322(2) -0.0426(2) 0.8694(2) 0.0257(6) Uani 1 1 d . . . . .
H4 H -0.081442 -0.067010 0.908786 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0489(2) -0.1164(2) 0.7958(2) 0.0297(6) Uani 1 1 d . . . . .
H5 H -0.109686 -0.191147 0.784280 0.036 Uiso 1 1 calc R . . . .
C6 C 0.0237(3) -0.0804(3) 0.7391(2) 0.0357(7) Uani 1 1 d . . . . .
H6 H 0.012861 -0.130693 0.688457 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1125(3) 0.0293(2) 0.7561(2) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.162235 0.053298 0.717121 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1289(2) 0.4005(2) 0.92305(19) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.203553 0.414875 0.966290 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1403(3) 0.5081(3) 0.8956(2) 0.0343(7) Uani 1 1 d . . . . .
H9A H 0.201161 0.541836 0.864690 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.159530 0.558684 0.952213 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.067489 0.493480 0.852187 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.0343(3) 0.3404(3) 0.9690(2) 0.0350(7) Uani 1 1 d . . . . .
H10A H -0.039106 0.324643 0.925802 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.050676 0.386895 1.027272 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.029906 0.270645 0.983628 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.1263(2) 0.3282(2) 0.61213(19) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.203403 0.361739 0.601049 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1006(3) 0.4183(3) 0.6316(2) 0.0307(6) Uani 1 1 d . . . . .
H12A H 0.028146 0.386200 0.647913 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.094119 0.452873 0.575236 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.162739 0.474320 0.684127 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.0364(3) 0.2426(3) 0.5278(2) 0.0315(6) Uani 1 1 d . . . . .
H13A H 0.051059 0.181438 0.521560 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.039763 0.276788 0.470639 0.047 Uiso 1 1 calc GR . . . .
H13C H -0.039868 0.214254 0.536427 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.5725(2) 0.4381(2) 0.59148(18) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.540182 0.394585 0.527371 0.027 Uiso 1 1 calc R . . . .
H14B H 0.560048 0.501957 0.587640 0.027 Uiso 1 1 calc R . . . .
C15 C 0.7006(2) 0.4811(2) 0.62401(19) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.7724(3) 0.5597(2) 0.7040(2) 0.0291(6) Uani 1 1 d . . . . .
H16 H 0.742032 0.590190 0.739054 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8887(3) 0.5942(3) 0.7332(2) 0.0353(7) Uani 1 1 d . . . . .
H17 H 0.937163 0.647550 0.788534 0.042 Uiso 1 1 calc R . . . .
C18 C 0.9344(3) 0.5517(3) 0.6826(2) 0.0320(6) Uani 1 1 d . . . . .
H18 H 1.013909 0.575533 0.702780 0.038 Uiso 1 1 calc R . . . .
C19 C 0.8628(3) 0.4736(3) 0.6018(2) 0.0325(6) Uani 1 1 d . . . . .
H19 H 0.893377 0.444043 0.566326 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7468(2) 0.4389(2) 0.5729(2) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.698402 0.385604 0.517500 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3250(2) 0.2034(2) 0.52588(19) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.390576 0.197055 0.516583 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2801(3) 0.2468(3) 0.4425(2) 0.0315(6) Uani 1 1 d . . . . .
H22A H 0.223174 0.262888 0.455282 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.244377 0.190858 0.385822 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.343930 0.314743 0.432806 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.2356(3) 0.0931(2) 0.5407(2) 0.0332(6) Uani 1 1 d . . . . .
H23A H 0.269980 0.069765 0.595122 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.206094 0.038045 0.484377 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.172543 0.099575 0.552323 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.5612(3) 0.2324(2) 0.7763(2) 0.0279(6) Uani 1 1 d . . . . .
H24 H 0.513131 0.240862 0.812569 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6857(3) 0.3031(3) 0.8301(3) 0.0534(10) Uani 1 1 d . . . . .
H25A H 0.732843 0.297466 0.793110 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.700527 0.277547 0.890247 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.705114 0.380398 0.841976 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.5219(3) 0.1116(3) 0.7530(3) 0.0389(7) Uani 1 1 d . . . . .
H26A H 0.440338 0.071042 0.717579 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.533236 0.081866 0.811500 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.566566 0.103201 0.714852 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.6446(2) 0.8609(2) 0.7485(2) 0.0221(5) Uani 1 1 d . . . . .
H27A H 0.714068 0.868539 0.793729 0.027 Uiso 1 1 calc R . . . .
H27B H 0.612772 0.794859 0.700540 0.027 Uiso 1 1 calc R . . . .
C28 C 0.6805(2) 0.9620(2) 0.69957(19) 0.0197(5) Uani 1 1 d . . . . .
C29 C 0.6127(2) 0.9578(2) 0.61138(19) 0.0223(5) Uani 1 1 d . . . . .
H29 H 0.542549 0.891513 0.581876 0.027 Uiso 1 1 calc R . . . .
C30 C 0.6473(2) 1.0504(2) 0.5665(2) 0.0261(6) Uani 1 1 d . . . . .
H30 H 0.600988 1.047014 0.506349 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7489(2) 1.1472(2) 0.6092(2) 0.0271(6) Uani 1 1 d . . . . .
H31 H 0.772091 1.210593 0.578752 0.033 Uiso 1 1 calc R . . . .
C32 C 0.8170(2) 1.1517(2) 0.6963(2) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.886961 1.218155 0.725636 0.034 Uiso 1 1 calc R . . . .
C33 C 0.7831(2) 1.0591(2) 0.7408(2) 0.0246(5) Uani 1 1 d . . . . .
H33 H 0.830747 1.062452 0.800192 0.029 Uiso 1 1 calc R . . . .
C34 C 0.3194(2) 0.7608(2) 0.72900(19) 0.0225(5) Uani 1 1 d . . . . .
H34 H 0.308452 0.685035 0.733066 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2545(3) 0.7618(3) 0.6322(2) 0.0337(7) Uani 1 1 d . . . . .
H35A H 0.265494 0.836084 0.627916 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.172597 0.708211 0.620452 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.283006 0.741835 0.584987 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.2855(3) 0.7949(3) 0.8075(2) 0.0337(7) Uani 1 1 d . . . . .
H36A H 0.333329 0.795417 0.868340 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.204673 0.742294 0.801371 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.296551 0.869250 0.803773 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.6715(2) 0.9519(2) 0.97855(19) 0.0245(5) Uani 1 1 d . . . . .
H37 H 0.704915 0.903858 0.972405 0.029 Uiso 1 1 calc R . . . .
C38 C 0.6033(3) 0.9149(2) 1.0489(2) 0.0296(6) Uani 1 1 d . . . . .
H38A H 0.566134 0.958578 1.051384 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.654881 0.925828 1.111349 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.544769 0.836263 1.029598 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.7662(3) 1.0723(2) 1.0037(2) 0.0328(6) Uani 1 1 d . . . . .
H39A H 0.806486 1.091483 0.955133 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.820536 1.083782 1.064731 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.733005 1.119377 1.007361 0.049 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.73443(5) 0.69866(5) 0.89869(4) 0.02072(12) Uani 1 1 d . . . . .
Cl2 Cl 0.43509(5) 0.58190(5) 0.65682(4) 0.02089(12) Uani 1 1 d . . . . .
Cl3 Cl 0.46287(5) 0.59366(4) 1.02742(4) 0.01770(12) Uani 1 1 d . . . . .
La1 La 0.49859(2) 0.55389(2) 0.84866(2) 0.01246(5) Uani 1 1 d . . . . .
O1 O 0.29467(15) 0.43019(15) 0.81134(13) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.09759(15) 0.32420(15) 0.83646(13) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.12381(15) 0.26497(15) 0.69131(13) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.51025(16) 0.41594(14) 0.75628(12) 0.0215(4) Uani 1 1 d . . . . .
O5 O 0.36612(16) 0.28367(16) 0.61172(13) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.54314(17) 0.27116(15) 0.68492(13) 0.0238(4) Uani 1 1 d . . . . .
O7 O 0.50508(15) 0.73256(14) 0.85220(12) 0.0189(3) Uani 1 1 d . . . . .
O8 O 0.44065(15) 0.83970(14) 0.73808(13) 0.0208(4) Uani 1 1 d . . . . .
O9 O 0.59234(16) 0.94052(14) 0.88701(13) 0.0221(4) Uani 1 1 d . . . . .
P1 P 0.19000(5) 0.31957(5) 0.79662(4) 0.01849(13) Uani 1 1 d . . . . .
P2 P 0.49723(6) 0.35336(5) 0.66764(4) 0.01871(13) Uani 1 1 d . . . . .
P3 P 0.54113(5) 0.83605(5) 0.81060(4) 0.01697(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C2 C1 P1 115.89(18) . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 120.8(2) . . ?
C7 C2 C3 119.0(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C10 113.3(2) . . ?
C10 C8 H8 109.6 . . ?
O2 C8 H8 109.6 . . ?
O2 C8 C9 108.7(2) . . ?
O2 C8 C10 105.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 109.6 . . ?
C12 C11 C13 111.8(2) . . ?
C13 C11 H11 109.6 . . ?
O3 C11 H11 109.6 . . ?
O3 C11 C12 111.5(2) . . ?
O3 C11 C13 104.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C15 C14 P2 113.29(18) . . ?
P2 C14 H14A 108.9 . . ?
P2 C14 H14B 108.9 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 C14 118.9(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C23 C21 C22 113.6(2) . . ?
O5 C21 H21 109.2 . . ?
O5 C21 C22 108.1(2) . . ?
O5 C21 C23 107.6(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 109.6 . . ?
C25 C24 C26 114.1(3) . . ?
C26 C24 H24 109.6 . . ?
O6 C24 H24 109.6 . . ?
O6 C24 C25 107.8(3) . . ?
O6 C24 C26 106.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C28 C27 P3 116.21(18) . . ?
P3 C27 H27A 108.2 . . ?
P3 C27 H27B 108.2 . . ?
C29 C28 C27 120.8(2) . . ?
C33 C28 C27 120.3(2) . . ?
C33 C28 C29 118.9(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.7(3) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 109.4 . . ?
C35 C34 C36 113.9(2) . . ?
C36 C34 H34 109.4 . . ?
O8 C34 H34 109.4 . . ?
O8 C34 C35 105.3(2) . . ?
O8 C34 C36 109.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 109.6 . . ?
C38 C37 C39 113.3(2) . . ?
C39 C37 H37 109.6 . . ?
O9 C37 H37 109.6 . . ?
O9 C37 C38 107.8(2) . . ?
O9 C37 C39 106.8(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
La1 Cl3 La1 108.870(17) . 2_667 ?
Cl1 La1 Cl2 100.441(18) . . ?
Cl1 La1 Cl3 97.659(18) . . ?
Cl1 La1 Cl3 89.263(17) . 2_667 ?
Cl2 La1 Cl3 144.525(16) . 2_667 ?
Cl2 La1 Cl3 139.395(16) . . ?
Cl3 La1 Cl3 71.128(17) . 2_667 ?
O1 La1 Cl1 177.85(4) . . ?
O1 La1 Cl2 81.38(4) . . ?
O1 La1 Cl3 80.20(5) . . ?
O1 La1 Cl3 89.89(4) . 2_667 ?
O1 La1 O4 88.82(6) . . ?
O1 La1 O7 99.83(6) . . ?
O4 La1 Cl1 92.76(5) . . ?
O4 La1 Cl2 74.58(4) . . ?
O4 La1 Cl3 140.38(4) . . ?
O4 La1 Cl3 70.90(4) . 2_667 ?
O4 La1 O7 144.95(6) . . ?
O7 La1 Cl1 79.68(4) . . ?
O7 La1 Cl2 73.30(4) . . ?
O7 La1 Cl3 142.18(4) . 2_667 ?
O7 La1 Cl3 74.66(4) . . ?
P1 O1 La1 153.76(11) . . ?
C8 O2 P1 122.37(16) . . ?
C11 O3 P1 123.98(17) . . ?
P2 O4 La1 154.78(10) . . ?
C21 O5 P2 121.30(16) . . ?
C24 O6 P2 122.63(16) . . ?
P3 O7 La1 145.16(10) . . ?
C34 O8 P3 122.33(15) . . ?
C37 O9 P3 119.44(16) . . ?
O1 P1 C1 110.56(11) . . ?
O1 P1 O2 112.27(10) . . ?
O1 P1 O3 115.00(10) . . ?
O2 P1 C1 110.07(12) . . ?
O3 P1 C1 104.81(12) . . ?
O3 P1 O2 103.68(10) . . ?
O4 P2 C14 114.44(12) . . ?
O4 P2 O5 108.77(10) . . ?
O4 P2 O6 113.23(10) . . ?
O5 P2 C14 108.20(11) . . ?
O6 P2 C14 104.21(11) . . ?
O6 P2 O5 107.68(11) . . ?
O7 P3 C27 113.30(11) . . ?
O7 P3 O8 114.32(10) . . ?
O7 P3 O9 112.02(10) . . ?
O8 P3 C27 105.19(11) . . ?
O8 P3 O9 103.24(10) . . ?
O9 P3 C27 108.02(12) . . ?
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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(4) . ?
C1 P1 1.790(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.511(4) . ?
C8 C10 1.513(4) . ?
C8 O2 1.483(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.509(4) . ?
C11 C13 1.513(4) . ?
C11 O3 1.481(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(4) . ?
C14 P2 1.789(3) . ?
C15 C16 1.386(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.520(4) . ?
C21 C23 1.503(4) . ?
C21 O5 1.475(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.501(5) . ?
C24 C26 1.505(4) . ?
C24 O6 1.479(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(3) . ?
C27 P3 1.792(3) . ?
C28 C29 1.396(4) . ?
C28 C33 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.504(4) . ?
C34 C36 1.506(4) . ?
C34 O8 1.470(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.510(4) . ?
C37 C39 1.514(4) . ?
C37 O9 1.475(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl1 La1 2.7807(6) . ?
Cl2 La1 2.8596(6) . ?
Cl3 La1 2.9034(6) . ?
Cl3 La1 2.9450(5) 2_667 ?
La1 O1 2.4061(17) . ?
La1 O4 2.4374(17) . ?
La1 O7 2.4574(16) . ?
O1 P1 1.4859(18) . ?
O2 P1 1.5678(19) . ?
O3 P1 1.5621(19) . ?
O4 P2 1.4873(18) . ?
O5 P2 1.573(2) . ?
O6 P2 1.5639(18) . ?
O7 P3 1.4860(17) . ?
O8 P3 1.5677(18) . ?
O9 P3 1.5681(19) . ?
