#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:18:02 +0100 (jue 07 de ene de 2021) $
#$Revision: 260749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705717.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_7705717
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 H120 Br6 Cl6 La2 O18 P6'
_chemical_formula_sum            'C78 H120 Br6 Cl6 La2 O18 P6'
_chemical_formula_weight         2501.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 116.555(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0316(6)
_cell_length_b                   28.3123(14)
_cell_length_c                   14.2123(6)
_cell_measurement_reflns_used    32101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.44
_cell_volume                     5050.4(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_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 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.823
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.2507
_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    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+32.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8482
_reflns_number_total             10707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           i2939
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_database_code               7705717
_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   0.872
_shelx_estimated_absorpt_t_min   0.399
_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. Uiso/Uaniso restraints and constraints
O9A \\sim C34 \\sim C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O9A, C34, C35, C36, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O9A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O9, C34, C35, C36}
5. Others
 Sof(O9A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O9)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C34A(H34A), C8(H8), C11(H11), C21(H21), C24(H24), C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C16(H16), C17(H17), C19(H19), C20(H20), C29(H29),
 C30(H30), C32(H32), C33(H33), C4(H4)
6.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), 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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O9 O 0.3529(10) 0.3247(4) 0.7206(9) 0.032(2) Uani 0.625(12) 1 d D . P A 1
C34 C 0.4369(11) 0.3449(4) 0.6990(10) 0.042(3) Uani 0.625(12) 1 d D U P A 1
H34 H 0.474321 0.370501 0.751163 0.050 Uiso 0.625(12) 1 calc R . P A 1
C35 C 0.5134(12) 0.3053(6) 0.7134(10) 0.074(5) Uani 0.625(12) 1 d D U P A 1
H35A H 0.475727 0.279509 0.665162 0.111 Uiso 0.625(12) 1 calc GR . P A 1
H35B H 0.543233 0.293888 0.786087 0.111 Uiso 0.625(12) 1 calc GR . P A 1
H35C H 0.571075 0.316772 0.698393 0.111 Uiso 0.625(12) 1 calc GR . P A 1
C36 C 0.3881(11) 0.3649(5) 0.5925(9) 0.057(3) Uani 0.625(12) 1 d D U P A 1
H36A H 0.339384 0.341757 0.543246 0.086 Uiso 0.625(12) 1 calc GR . P A 1
H36B H 0.443947 0.372842 0.571584 0.086 Uiso 0.625(12) 1 calc GR . P A 1
H36C H 0.348433 0.393566 0.591553 0.086 Uiso 0.625(12) 1 calc GR . P A 1
O9A O 0.3482(18) 0.3127(8) 0.7404(16) 0.035(4) Uani 0.375(12) 1 d D U P A 2
C34A C 0.3814(19) 0.3307(7) 0.6631(14) 0.049(5) Uani 0.375(12) 1 d D U P A 2
H34A H 0.344514 0.361232 0.633151 0.059 Uiso 0.375(12) 1 calc R . P A 2
C35A C 0.5003(19) 0.3384(8) 0.721(2) 0.064(6) Uani 0.375(12) 1 d D U P A 2
H35D H 0.527354 0.346503 0.669887 0.096 Uiso 0.375(12) 1 calc GR . P A 2
H35E H 0.534976 0.309440 0.758002 0.096 Uiso 0.375(12) 1 calc GR . P A 2
H35F H 0.515712 0.364247 0.771162 0.096 Uiso 0.375(12) 1 calc GR . P A 2
C36A C 0.352(2) 0.2948(8) 0.5784(14) 0.081(8) Uani 0.375(12) 1 d D U P A 2
H36D H 0.359023 0.308415 0.518643 0.121 Uiso 0.375(12) 1 calc GR . P A 2
H36E H 0.277461 0.285097 0.555673 0.121 Uiso 0.375(12) 1 calc GR . P A 2
H36F H 0.398397 0.267305 0.605037 0.121 Uiso 0.375(12) 1 calc GR . P A 2
La1 La 0.39328(2) 0.48030(2) 0.81841(2) 0.02504(9) Uani 1 1 d . . . . .
Cl1 Cl 0.23896(15) 0.46405(8) 0.61597(12) 0.0605(6) Uani 1 1 d . . . . .
Br1 Br 0.87723(8) 0.70485(4) 0.67467(8) 0.0808(3) Uani 1 1 d . . . . .
C1 C 0.5645(5) 0.5932(3) 0.7752(5) 0.0459(17) Uani 1 1 d . . . . .
H1A H 0.569380 0.605889 0.842076 0.055 Uiso 1 1 calc R . . . .
H1B H 0.594829 0.560894 0.789985 0.055 Uiso 1 1 calc R . . . .
P1 P 0.42792(14) 0.58811(6) 0.68636(12) 0.0372(4) Uani 1 1 d . . . . .
P2 P 0.17519(11) 0.52780(6) 0.87945(10) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.4264(3) 0.57565(16) 0.5803(3) 0.0388(10) Uani 1 1 d . . . . .
Cl2 Cl 0.56800(11) 0.46594(5) 0.78323(10) 0.0321(3) Uani 1 1 d . . . . .
Br2 Br -0.03046(7) 0.70248(3) 1.09907(7) 0.0611(2) Uani 1 1 d . . . . .
C2 C 0.6338(5) 0.6224(2) 0.7450(5) 0.0399(15) Uani 1 1 d . . . . .
Br3 Br 0.80763(6) 0.22849(3) 1.06518(7) 0.0576(2) Uani 1 1 d . . . . .
O3 O 0.3755(4) 0.63704(17) 0.6664(3) 0.0503(13) Uani 1 1 d . . . . .
P3 P 0.31774(12) 0.34780(6) 0.80180(12) 0.0335(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49649(11) 0.55653(5) 0.96973(9) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.6674(6) 0.6661(2) 0.7868(5) 0.0444(16) Uani 1 1 d . . . . .
H3 H 0.641024 0.679229 0.832021 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7751(6) 0.6717(3) 0.7009(6) 0.0507(19) Uani 1 1 d . . . . .
O5 O 0.1174(3) 0.49775(15) 0.9290(3) 0.0294(8) Uani 1 1 d . . . . .
C6 C 0.7430(6) 0.6289(3) 0.6583(6) 0.0523(18) Uani 1 1 d . . . . .
H6 H 0.769727 0.615903 0.613174 0.063 Uiso 1 1 calc R . . . .
O6 O 0.0855(3) 0.54991(15) 0.7808(3) 0.0338(9) Uani 1 1 d . . . . .
C7 C 0.6725(6) 0.6040(3) 0.6796(6) 0.0499(18) Uani 1 1 d . . . . .
H7 H 0.649630 0.573715 0.649061 0.060 Uiso 1 1 calc R . . . .
O7 O 0.3534(3) 0.39684(15) 0.8157(3) 0.0333(9) Uani 1 1 d . . . . .
C8 C 0.3461(8) 0.6577(3) 0.7420(6) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.387853 0.642475 0.812049 0.072 Uiso 1 1 calc R . . . .
O8 O 0.1975(3) 0.34057(17) 0.7595(4) 0.0441(11) Uani 1 1 d . . . . .
C11 C 0.3314(5) 0.5575(2) 0.4933(4) 0.0320(12) Uani 1 1 d . . . . .
H11 H 0.278151 0.548830 0.519216 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2300(9) 0.6502(4) 0.7078(8) 0.082(3) Uani 1 1 d . . . . .
H10A H 0.189035 0.664129 0.637905 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.209518 0.665361 0.758058 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.215144 0.616301 0.704836 0.123 Uiso 1 1 calc GR . . . .
C9 C 0.3735(9) 0.7085(3) 0.7491(7) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.447415 0.711985 0.760550 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.365540 0.722759 0.808022 0.105 Uiso 1 1 calc GR . . . .
H9C H 0.325837 0.724341 0.683541 0.105 Uiso 1 1 calc GR . . . .
C12 C 0.2862(6) 0.5955(3) 0.4131(5) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.338208 0.604257 0.387699 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.269548 0.623090 0.444543 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.220938 0.584005 0.353995 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.3620(5) 0.5146(3) 0.4540(6) 0.0452(16) Uani 1 1 d . . . . .
H13A H 0.298840 0.501142 0.395771 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.392568 0.491390 0.510965 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.414855 0.522858 0.429357 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.2372(4) 0.5764(2) 0.9609(4) 0.0312(12) Uani 1 1 d . . . . .
H14A H 0.298007 0.564473 1.025281 0.037 Uiso 1 1 calc R . . . .
H14B H 0.266685 0.596902 0.923966 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1691(5) 0.6061(2) 0.9936(5) 0.0328(13) Uani 1 1 d . . . . .
C16 C 0.1913(5) 0.6095(3) 1.0975(5) 0.0422(15) Uani 1 1 d . . . . .
H16 H 0.248605 0.591667 1.148173 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1331(6) 0.6381(3) 1.1300(5) 0.0483(17) Uani 1 1 d . . . . .
H17 H 0.149745 0.640120 1.202406 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0508(5) 0.6635(2) 1.0569(6) 0.0415(15) Uani 1 1 d . . . . .
C19 C 0.0284(5) 0.6608(2) 0.9534(5) 0.0406(15) Uani 1 1 d . . . . .
H19 H -0.028351 0.678905 0.902826 0.049 Uiso 1 1 calc R . . . .
C20 C 0.0866(5) 0.6324(2) 0.9220(5) 0.0395(14) Uani 1 1 d . . . . .
H20 H 0.069912 0.630655 0.849556 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1784(4) 0.4659(2) 1.0162(4) 0.0307(12) Uani 1 1 d . . . . .
H21 H 0.254577 0.476158 1.051592 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1711(6) 0.4177(2) 0.9728(5) 0.0470(16) Uani 1 1 d . . . . .
H22A H 0.096069 0.408925 0.932578 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.206491 0.395296 1.030636 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.206072 0.417141 0.926599 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.1314(7) 0.4697(3) 1.0910(6) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.137600 0.502315 1.116072 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.169540 0.448590 1.150889 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.056082 0.460656 1.055406 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.0303(5) 0.5241(3) 0.6822(4) 0.0406(15) Uani 1 1 d . . . . .
H24 H 0.074075 0.496232 0.682065 0.049 Uiso 1 1 calc R . . . .
C25 C 0.0199(7) 0.5573(4) 0.5972(6) 0.084(4) Uani 1 1 d . . . . .
H25A H -0.021619 0.542350 0.528621 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.090930 0.565358 0.604732 0.126 Uiso 1 1 calc GR . . . .
H25C H -0.016329 0.586093 0.602117 0.126 Uiso 1 1 calc GR . . . .
C26 C -0.0722(5) 0.5078(3) 0.6740(5) 0.0483(17) Uani 1 1 d . . . . .
H26A H -0.115034 0.535041 0.674401 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.060024 0.487191 0.733792 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.110265 0.490119 0.608290 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.3663(5) 0.3153(3) 0.9211(5) 0.0427(15) Uani 1 1 d . . . . .
H27A H 0.369097 0.336455 0.977679 0.051 Uiso 1 1 calc R . . . .
H27B H 0.315382 0.289600 0.912976 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4738(5) 0.2943(2) 0.9539(4) 0.0366(14) Uani 1 1 d . . . . .
C29 C 0.5619(5) 0.3224(2) 0.9839(5) 0.0387(14) Uani 1 1 d . . . . .
H29 H 0.554793 0.355798 0.983652 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6613(5) 0.3024(2) 1.0146(5) 0.0406(15) Uani 1 1 d . . . . .
H30 H 0.721952 0.322110 1.033740 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6724(5) 0.2546(2) 1.0175(5) 0.0398(14) Uani 1 1 d . . . . .
C32 C 0.5844(6) 0.2262(2) 0.9848(5) 0.0462(16) Uani 1 1 d . . . . .
H32 H 0.591449 0.192874 0.983894 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4857(6) 0.2464(2) 0.9533(5) 0.0486(18) Uani 1 1 d . . . . .
H33 H 0.424605 0.226703 0.930770 0.058 Uiso 1 1 calc R . . . .
C37 C 0.1204(5) 0.3578(2) 0.6552(5) 0.0424(15) Uani 1 1 d . . . . .
H37 H 0.156852 0.379046 0.625265 0.051 Uiso 1 1 calc R . . . .
C38 C 0.0395(6) 0.3843(3) 0.6719(7) 0.061(2) Uani 1 1 d . . . . .
H38A H -0.013956 0.396632 0.604529 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.073435 0.410552 0.720262 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.004869 0.363295 0.702237 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.0771(6) 0.3157(3) 0.5866(7) 0.067(2) Uani 1 1 d . . . . .
H39A H 0.026738 0.325847 0.515738 0.100 Uiso 1 1 calc GR . . . .
H39B H 0.040320 0.295295 0.615707 0.100 Uiso 1 1 calc GR . . . .
H39C H 0.135635 0.298104 0.583195 0.100 Uiso 1 1 calc GR . . . .
C4 C 0.7380(6) 0.6915(3) 0.7653(6) 0.0528(19) Uani 1 1 d . . . . .
H4 H 0.760492 0.722008 0.794397 0.063 Uiso 1 1 calc R . . . .
O4 O 0.2514(3) 0.49947(16) 0.8585(3) 0.0324(9) Uani 1 1 d . . . . .
O1 O 0.3746(3) 0.55434(15) 0.7244(3) 0.0349(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
La La -0.2871 2.4523 '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'
P P 0.1023 0.0942 '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
C34 O9 P3 122.3(10) . . ?
O9 C34 C35 105.9(11) . . ?
O9 C34 C36 108.6(12) . . ?
C36 C34 C35 113.8(10) . . ?
C34A O9A P3 118.3(15) . . ?
O9A C34A C35A 106.8(16) . . ?
O9A C34A C36A 107.5(18) . . ?
C36A C34A C35A 112.4(16) . . ?
Cl1 La1 Cl3 146.10(5) . 3_667 ?
Cl1 La1 Cl3 142.00(6) . . ?
Cl2 La1 Cl1 97.70(6) . . ?
Cl2 La1 Cl3 93.11(4) . . ?
Cl2 La1 Cl3 91.76(4) . 3_667 ?
Cl3 La1 Cl3 69.09(5) 3_667 . ?
O7 La1 Cl1 75.68(10) . . ?
O7 La1 Cl2 94.09(10) . . ?
O7 La1 Cl3 71.21(9) . 3_667 ?
O7 La1 Cl3 139.81(9) . . ?
O7 La1 O1 149.58(13) . . ?
O4 La1 Cl1 86.37(10) . . ?
O4 La1 Cl2 174.27(11) . . ?
O4 La1 Cl3 87.02(10) . 3_667 ?
O4 La1 Cl3 81.22(10) . . ?
O4 La1 O7 90.82(15) . . ?
O4 La1 O1 92.23(15) . . ?
O1 La1 Cl1 74.33(10) . . ?
O1 La1 Cl2 85.03(11) . . ?
O1 La1 Cl3 139.17(10) . 3_667 ?
O1 La1 Cl3 70.46(9) . . ?
C2 C1 P1 118.8(4) . . ?
O2 P1 C1 104.7(3) . . ?
O3 P1 C1 109.6(3) . . ?
O3 P1 O2 103.3(3) . . ?
O1 P1 C1 111.1(3) . . ?
O1 P1 O2 115.3(3) . . ?
O1 P1 O3 112.2(3) . . ?
O5 P2 C14 109.7(3) . . ?
O6 P2 O5 104.9(2) . . ?
O6 P2 C14 104.1(3) . . ?
O4 P2 O5 111.7(2) . . ?
O4 P2 O6 114.2(2) . . ?
O4 P2 C14 111.7(3) . . ?
C11 O2 P1 121.5(4) . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 C7 118.4(7) . . ?
C7 C2 C1 119.6(6) . . ?
C8 O3 P1 120.3(5) . . ?
O9 P3 C27 111.7(5) . . ?
O9A P3 O8 103.5(9) . . ?
O9A P3 C27 97.1(7) . . ?
O7 P3 O9 106.9(5) . . ?
O7 P3 O9A 122.5(7) . . ?
O7 P3 O8 115.6(3) . . ?
O7 P3 C27 113.7(3) . . ?
O8 P3 O9 107.9(5) . . ?
O8 P3 C27 101.0(3) . . ?
La1 Cl3 La1 110.91(5) 3_667 . ?
C2 C3 C4 121.7(7) . . ?
C6 C5 Br1 119.6(7) . . ?
C6 C5 C4 121.6(7) . . ?
C4 C5 Br1 118.8(6) . . ?
C21 O5 P2 120.0(3) . . ?
C5 C6 C7 120.1(8) . . ?
C24 O6 P2 122.6(4) . . ?
C6 C7 C2 120.3(7) . . ?
P3 O7 La1 172.9(3) . . ?
O3 C8 C10 109.6(7) . . ?
O3 C8 C9 107.1(7) . . ?
C9 C8 C10 111.9(8) . . ?
C37 O8 P3 122.3(4) . . ?
O2 C11 C12 108.3(5) . . ?
O2 C11 C13 107.6(5) . . ?
C13 C11 C12 113.6(6) . . ?
C15 C14 P2 116.6(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 C20 118.1(6) . . ?
C20 C15 C14 121.4(6) . . ?
C17 C16 C15 121.6(6) . . ?
C18 C17 C16 119.0(6) . . ?
C17 C18 Br2 119.9(5) . . ?
C19 C18 Br2 120.1(5) . . ?
C19 C18 C17 120.0(6) . . ?
C20 C19 C18 120.5(6) . . ?
C19 C20 C15 120.8(6) . . ?
O5 C21 C22 108.1(5) . . ?
O5 C21 C23 106.5(5) . . ?
C22 C21 C23 113.3(6) . . ?
O6 C24 C25 106.3(6) . . ?
O6 C24 C26 108.4(5) . . ?
C26 C24 C25 113.5(6) . . ?
C28 C27 P3 114.2(5) . . ?
C29 C28 C27 120.8(6) . . ?
C33 C28 C27 120.2(6) . . ?
C33 C28 C29 119.0(6) . . ?
C28 C29 C30 120.2(6) . . ?
C31 C30 C29 120.2(6) . . ?
C30 C31 Br3 119.4(5) . . ?
C30 C31 C32 120.0(6) . . ?
C32 C31 Br3 120.6(5) . . ?
C31 C32 C33 119.4(6) . . ?
C28 C33 C32 121.2(6) . . ?
O8 C37 C39 107.2(6) . . ?
C38 C37 O8 106.2(6) . . ?
C38 C37 C39 113.4(6) . . ?
C5 C4 C3 118.0(7) . . ?
P2 O4 La1 160.2(3) . . ?
P1 O1 La1 145.1(3) . . ?
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
O9 C34 1.460(15) . ?
O9 P3 1.585(12) . ?
C34 C35 1.501(15) . ?
C34 C36 1.468(16) . ?
O9A C34A 1.464(16) . ?
O9A P3 1.51(2) . ?
C34A C35A 1.51(2) . ?
C34A C36A 1.48(2) . ?
La1 Cl1 2.7583(15) . ?
La1 Cl2 2.7425(14) . ?
La1 Cl3 2.8952(13) 3_667 ?
La1 Cl3 2.9317(14) . ?
La1 O7 2.425(4) . ?
La1 O4 2.366(4) . ?
La1 O1 2.436(4) . ?
Br1 C5 1.884(7) . ?
C1 P1 1.768(6) . ?
C1 C2 1.479(9) . ?
P1 O2 1.539(4) . ?
P1 O3 1.534(5) . ?
P1 O1 1.459(5) . ?
P2 O5 1.545(4) . ?
P2 O6 1.537(4) . ?
P2 C14 1.757(6) . ?
P2 O4 1.470(4) . ?
O2 C11 1.447(7) . ?
Br2 C18 1.867(7) . ?
C2 C3 1.361(9) . ?
C2 C7 1.372(11) . ?
Br3 C31 1.860(7) . ?
O3 C8 1.437(9) . ?
P3 O7 1.459(4) . ?
P3 O8 1.531(5) . ?
P3 C27 1.775(6) . ?
C3 C4 1.364(10) . ?
C5 C6 1.340(11) . ?
C5 C4 1.360(12) . ?
O5 C21 1.460(6) . ?
C6 C7 1.354(11) . ?
O6 C24 1.460(7) . ?
C8 C10 1.492(14) . ?
C8 C9 1.480(11) . ?
O8 C37 1.474(7) . ?
C11 C12 1.487(8) . ?
C11 C13 1.479(9) . ?
C14 C15 1.494(8) . ?
C15 C16 1.369(9) . ?
C15 C20 1.370(8) . ?
C16 C17 1.369(9) . ?
C17 C18 1.364(9) . ?
C18 C19 1.362(9) . ?
C19 C20 1.356(9) . ?
C21 C22 1.481(9) . ?
C21 C23 1.484(8) . ?
C24 C25 1.486(10) . ?
C24 C26 1.465(9) . ?
C27 C28 1.489(9) . ?
C28 C29 1.369(9) . ?
C28 C33 1.366(9) . ?
C29 C30 1.382(9) . ?
C30 C31 1.361(9) . ?
C31 C32 1.369(9) . ?
C32 C33 1.375(10) . ?
C37 C38 1.466(11) . ?
C37 C39 1.486(10) . ?
