#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:17:59 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311916
loop_
_publ_author_name
'Minyaev, Mikhail E.'
'Nifant'ev, Ilya E.'
'Tavtorkin, Alexander N.'
'Korchagina, Sof'ya A.'
'Zeynalova, Shadana Sh'
'Ananyev, Ivan V.'
'Churakov, Andrei V.'
_publ_section_title
;
 Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes
 and their self-assembly into two-dimensional frameworks by intramolecular
 hydrogen bonds.
;
_journal_coeditor_code           UK3140
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              820
_journal_page_last               827
_journal_paper_doi               10.1107/S2053229617012979
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Lu (C24 H34 O4 P1) Cl (C H4 O)4], 2C H4 O'
_chemical_formula_sum            'C54 H92 Cl Lu O14 P2'
_chemical_formula_weight         1237.63
_chemical_name_systematic
'Bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)lutetium methanol disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.877(2)
_cell_length_b                   12.4430(17)
_cell_length_c                   30.404(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.963
_cell_measurement_theta_min      2.265
_cell_volume                     6188.9(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0249
_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)+(0.0306P)²+4.4502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                8726
_reflns_number_total             9435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3140sup1.cif
_cod_data_source_block           mol-2
_cod_original_cell_volume        6188.7(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311916
_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_min   0.542
_shelx_estimated_absorpt_t_max   0.721
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Lu Lu1 0.5000 0.27331(2) 0.2500 0.01894(3) Uani d 1
Cl Cl1 0.5000 0.06577(6) 0.2500 0.04011(17) Uani d 1
P P1 0.57599(2) 0.35892(3) 0.15781(2) 0.01550(7) Uani d 1
O O1 0.52081(7) 0.30155(10) 0.18227(4) 0.0196(2) Uani d 1
O O2 0.62729(7) 0.44428(10) 0.18532(4) 0.0214(2) Uani d 1
O O3 0.63575(7) 0.27857(9) 0.14152(4) 0.0178(2) Uani d 1
O O4 0.52451(6) 0.40023(9) 0.10993(4) 0.0178(2) Uani d 1
O O5 0.58606(9) 0.42266(12) 0.26209(5) 0.0328(3) Uani d 1
O O6 0.63500(9) 0.21233(15) 0.27708(6) 0.0415(4) Uani d 1
H H28 0.6041(15) 0.437(2) 0.2402(9) 0.041(7) Uiso d 1
H H29 0.639(2) 0.150(3) 0.2807(11) 0.067(10) Uiso d 1
C C1 0.61884(9) 0.22505(13) 0.09938(5) 0.0184(3) Uani d 1
C C2 0.58992(10) 0.11990(14) 0.09761(6) 0.0233(3) Uani d 1
C C3 0.57913(11) 0.06614(16) 0.05620(7) 0.0302(4) Uani d 1
H H3A 0.5599 -0.0059 0.0537 0.036 Uiso calc 1
C C4 0.59593(11) 0.11583(17) 0.01892(6) 0.0313(4) Uani d 1
H H4A 0.5881 0.0779 -0.0089 0.038 Uiso calc 1
C C5 0.62410(11) 0.22061(15) 0.02191(6) 0.0270(4) Uani d 1
H H5A 0.6347 0.2541 -0.0041 0.032 Uiso calc 1
C C6 0.63721(10) 0.27816(13) 0.06252(6) 0.0205(3) Uani d 1
C C7 0.57380(12) 0.06466(15) 0.13896(7) 0.0310(4) Uani d 1
H H7A 0.5686 0.1217 0.1612 0.037 Uiso calc 1
C C8 0.64584(17) -0.0060(3) 0.16121(10) 0.0602(8) Uani d 1
H H8A 0.6950 0.0384 0.1709 0.090 Uiso calc 1
H H8B 0.6546 -0.0600 0.1394 0.090 Uiso calc 1
H H8C 0.6344 -0.0421 0.1876 0.090 Uiso calc 1
C C9 0.49465(16) 0.0001(2) 0.12809(10) 0.0518(6) Uani d 1
H H9A 0.4485 0.0482 0.1159 0.078 Uiso calc 1
H H9B 0.4873 -0.0343 0.1558 0.078 Uiso calc 1
H H9C 0.4973 -0.0551 0.1055 0.078 Uiso calc 1
C C10 0.67092(10) 0.39178(14) 0.06518(6) 0.0242(3) Uani d 1
H H10A 0.6726 0.4212 0.0960 0.029 Uiso calc 1
C C11 0.75824(13) 0.39148(19) 0.05874(9) 0.0450(6) Uani d 1
H H11A 0.7935 0.3483 0.0827 0.067 Uiso calc 1
H H11B 0.7789 0.4653 0.0603 0.067 Uiso calc 1
H H11C 0.7581 0.3606 0.0291 0.067 Uiso calc 1
C C12 0.61709(14) 0.46514(18) 0.02994(7) 0.0381(5) Uani d 1
H H12A 0.5610 0.4634 0.0335 0.057 Uiso calc 1
H H12B 0.6177 0.4403 -0.0006 0.057 Uiso calc 1
H H12C 0.6381 0.5388 0.0342 0.057 Uiso calc 1
C C13 0.45207(9) 0.46085(13) 0.10294(5) 0.0188(3) Uani d 1
C C14 0.37799(10) 0.40483(15) 0.09039(5) 0.0227(3) Uani d 1
C C15 0.30717(11) 0.46667(17) 0.08227(6) 0.0303(4) Uani d 1
H H15A 0.2555 0.4321 0.0735 0.036 Uiso calc 1
C C16 0.31032(11) 0.57745(17) 0.08661(7) 0.0329(4) Uani d 1
H H16A 0.2611 0.6177 0.0817 0.039 Uiso calc 1
C C17 0.38444(11) 0.62933(16) 0.09806(6) 0.0283(4) Uani d 1
H H17A 0.3857 0.7054 0.1006 0.034 Uiso calc 1
C C18 0.45806(10) 0.57233(14) 0.10608(5) 0.0215(3) Uani d 1
C C19 0.37623(12) 0.28394(15) 0.08430(6) 0.0280(4) Uani d 1
H H19A 0.4235 0.2537 0.1075 0.034 Uiso calc 1
C C20 0.29859(17) 0.2315(2) 0.09182(11) 0.0539(7) Uani d 1
H H20A 0.2907 0.2533 0.1214 0.081 Uiso calc 1
H H20B 0.3039 0.1531 0.0910 0.081 Uiso calc 1
H H20C 0.2514 0.2544 0.0678 0.081 Uiso calc 1
C C21 0.38881(18) 0.2552(2) 0.03770(8) 0.0458(6) Uani d 1
H H21A 0.4403 0.2865 0.0343 0.069 Uiso calc 1
H H21B 0.3433 0.2837 0.0141 0.069 Uiso calc 1
H H21C 0.3909 0.1769 0.0348 0.069 Uiso calc 1
C C22 0.53887(11) 0.63281(15) 0.11673(6) 0.0273(4) Uani d 1
H H22A 0.5838 0.5790 0.1195 0.033 Uiso calc 1
C C23 0.55262(14) 0.69317(18) 0.16187(7) 0.0389(5) Uani d 1
H H23A 0.5572 0.6414 0.1867 0.058 Uiso calc 1
H H23B 0.5064 0.7414 0.1611 0.058 Uiso calc 1
H H23C 0.6031 0.7353 0.1668 0.058 Uiso calc 1
C C24 0.54288(14) 0.71036(16) 0.07811(8) 0.0367(4) Uani d 1
H H24A 0.5335 0.6705 0.0495 0.055 Uiso calc 1
H H24B 0.5969 0.7443 0.0845 0.055 Uiso calc 1
H H24C 0.5008 0.7658 0.0757 0.055 Uiso calc 1
C C25 0.60128(17) 0.5111(2) 0.29211(8) 0.0484(6) Uani d 1
H H25A 0.6394 0.5606 0.2829 0.073 Uiso calc 1
H H25B 0.6251 0.4855 0.3230 0.073 Uiso calc 1
H H25C 0.5498 0.5485 0.2912 0.073 Uiso calc 1
C C26 0.71452(16) 0.2524(3) 0.27804(15) 0.0772(11) Uani d 1
H H26A 0.7558 0.2051 0.2968 0.116 Uiso calc 1
H H26B 0.7204 0.3250 0.2909 0.116 Uiso calc 1
H H26C 0.7220 0.2546 0.2471 0.116 Uiso calc 1
H H30 0.749(2) 0.502(3) 0.1938(12) 0.071(11) Uiso d 1
O O7 0.79287(13) 0.5056(2) 0.19924(10) 0.0781(8) Uani d 1
C C27 0.83015(17) 0.4058(3) 0.19658(12) 0.0699(9) Uani d 1
H H27A 0.8788 0.4160 0.1849 0.105 Uiso calc 1
H H27B 0.7916 0.3583 0.1761 0.105 Uiso calc 1
H H27C 0.8461 0.3734 0.2269 0.105 Uiso calc 1
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'
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'
Lu Lu -0.4720 5.8584 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Lu1 O1 2_655 . 161.62(6)
O1 Lu1 O5 2_655 2_655 77.51(5)
O1 Lu1 O5 . 2_655 87.81(4)
O1 Lu1 O5 2_655 . 87.81(4)
O1 Lu1 O5 . . 77.51(5)
O5 Lu1 O5 2_655 . 74.29(8)
O1 Lu1 O6 2_655 . 95.03(6)
O1 Lu1 O6 . . 90.88(6)
O5 Lu1 O6 2_655 . 145.62(6)
O5 Lu1 O6 . . 71.90(6)
O1 Lu1 O6 2_655 2_655 90.88(6)
O1 Lu1 O6 . 2_655 95.03(6)
O5 Lu1 O6 2_655 2_655 71.90(6)
O5 Lu1 O6 . 2_655 145.63(6)
O6 Lu1 O6 . 2_655 142.32(9)
O1 Lu1 Cl1 2_655 . 99.19(3)
O1 Lu1 Cl1 . . 99.19(3)
O5 Lu1 Cl1 2_655 . 142.85(4)
O5 Lu1 Cl1 . . 142.85(4)
O6 Lu1 Cl1 . . 71.16(4)
O6 Lu1 Cl1 2_655 . 71.16(4)
O2 P1 O1 . . 113.88(7)
O2 P1 O3 . . 107.38(7)
O1 P1 O3 . . 111.94(7)
O2 P1 O4 . . 113.31(7)
O1 P1 O4 . . 109.93(6)
O3 P1 O4 . . 99.49(6)
P1 O1 Lu1 . . 142.91(7)
C1 O3 P1 . . 125.48(10)
C13 O4 P1 . . 124.87(9)
C25 O5 Lu1 . . 136.90(13)
C25 O5 H28 . . 108.5(18)
Lu1 O5 H28 . . 112.5(18)
C26 O6 Lu1 . . 136.16(17)
C26 O6 H29 . . 107(2)
Lu1 O6 H29 . . 115(2)
C2 C1 C6 . . 123.84(15)
C2 C1 O3 . . 118.01(14)
C6 C1 O3 . . 118.00(14)
C1 C2 C3 . . 116.82(16)
C1 C2 C7 . . 121.79(15)
C3 C2 C7 . . 121.35(17)
C4 C3 C2 . . 121.19(18)
C4 C3 H3A . . 119.4
C2 C3 H3A . . 119.4
C3 C4 C5 . . 120.33(17)
C3 C4 H4A . . 119.8
C5 C4 H4A . . 119.8
C4 C5 C6 . . 121.22(17)
C4 C5 H5A . . 119.4
C6 C5 H5A . . 119.4
C5 C6 C1 . . 116.59(16)
C5 C6 C10 . . 120.00(15)
C1 C6 C10 . . 123.41(15)
C2 C7 C8 . . 110.18(17)
C2 C7 C9 . . 112.69(18)
C8 C7 C9 . . 110.8(2)
C2 C7 H7A . . 107.7
C8 C7 H7A . . 107.7
C9 C7 H7A . . 107.7
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C7 C9 H9A . . 109.5
C7 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C7 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C6 C10 C12 . . 111.65(16)
C6 C10 C11 . . 110.49(15)
C12 C10 C11 . . 109.68(17)
C6 C10 H10A . . 108.3
C12 C10 H10A . . 108.3
C11 C10 H10A . . 108.3
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C10 C12 H12A . . 109.5
C10 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C10 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C18 C13 C14 . . 124.03(15)
C18 C13 O4 . . 118.54(14)
C14 C13 O4 . . 117.30(14)
C15 C14 C13 . . 116.33(17)
C15 C14 C19 . . 122.49(16)
C13 C14 C19 . . 121.13(15)
C16 C15 C14 . . 121.51(17)
C16 C15 H15A . . 119.2
C14 C15 H15A . . 119.2
C17 C16 C15 . . 120.20(16)
C17 C16 H16A . . 119.9
C15 C16 H16A . . 119.9
C16 C17 C18 . . 121.34(18)
C16 C17 H17A . . 119.3
C18 C17 H17A . . 119.3
C13 C18 C17 . . 116.54(16)
C13 C18 C22 . . 123.61(14)
C17 C18 C22 . . 119.84(16)
C14 C19 C21 . . 110.07(17)
C14 C19 C20 . . 113.40(18)
C21 C19 C20 . . 111.0(2)
C14 C19 H19A . . 107.4
C21 C19 H19A . . 107.4
C20 C19 H19A . . 107.4
C19 C20 H20A . . 109.5
C19 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C19 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C19 C21 H21A . . 109.5
C19 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C19 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C18 C22 C23 . . 111.34(16)
C18 C22 C24 . . 110.75(15)
C23 C22 C24 . . 110.60(17)
C18 C22 H22A . . 108.0
C23 C22 H22A . . 108.0
C24 C22 H22A . . 108.0
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
O5 C25 H25A . . 109.5
O5 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
O5 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
O6 C26 H26A . . 109.5
O6 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
O6 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C27 O7 H30 . . 112(3)
O7 C27 H27A . . 109.5
O7 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
O7 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Lu1 O1 2_655 2.2005(11)
Lu1 O1 . 2.2006(11)
Lu1 O5 2_655 2.3314(14)
Lu1 O5 . 2.3314(14)
Lu1 O6 . 2.3499(15)
Lu1 O6 2_655 2.3499(15)
Lu1 Cl1 . 2.5824(8)
P1 O2 . 1.4903(12)
P1 O1 . 1.5069(12)
P1 O3 . 1.5836(11)
P1 O4 . 1.5862(11)
O3 C1 . 1.4093(19)
O4 C13 . 1.4074(18)
O5 C25 . 1.412(2)
O5 H28 . 0.82(3)
O6 C26 . 1.425(3)
O6 H29 . 0.79(3)
C1 C2 . 1.393(2)
C1 C6 . 1.400(2)
C2 C3 . 1.398(2)
C2 C7 . 1.515(3)
C3 C4 . 1.380(3)
C3 H3A . 0.9500
C4 C5 . 1.383(3)
C4 H4A . 0.9500
C5 C6 . 1.397(2)
C5 H5A . 0.9500
C6 C10 . 1.519(3)
C7 C8 . 1.518(3)
C7 C9 . 1.524(3)
C7 H7A . 1.0000
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
C10 C12 . 1.526(3)
C10 C11 . 1.534(3)
C10 H10A . 1.0000
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C13 C18 . 1.392(2)
C13 C14 . 1.400(2)
C14 C15 . 1.392(2)
C14 C19 . 1.515(3)
C15 C16 . 1.384(3)
C15 H15A . 0.9500
C16 C17 . 1.374(3)
C16 H16A . 0.9500
C17 C18 . 1.399(2)
C17 H17A . 0.9500
C18 C22 . 1.521(2)
C19 C21 . 1.526(3)
C19 C20 . 1.531(3)
C19 H19A . 1.0000
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
C22 C23 . 1.531(3)
C22 C24 . 1.534(3)
C22 H22A . 1.0000
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
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
O7 C27 . 1.403(4)
O7 H30 . 0.71(3)
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H28 O2 . 0.82(3) 1.81(3) 2.6082(18) 167(3)
O7 H30 O2 . 0.71(3) 2.14(4) 2.826(2) 163(4)
O6 H29 O7 4_645 0.79(3) 2.13(3) 2.861(3) 153(3)
O6 H29 Cl1 . 0.79(3) 2.53(3) 2.8761(17) 108(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 P1 O1 Lu1 -16.05(15)
O3 P1 O1 Lu1 106.00(12)
O4 P1 O1 Lu1 -144.42(11)
O2 P1 O3 C1 -144.58(12)
O1 P1 O3 C1 89.72(13)
O4 P1 O3 C1 -26.38(13)
O2 P1 O4 C13 -77.73(14)
O1 P1 O4 C13 50.96(14)
O3 P1 O4 C13 168.58(12)
P1 O3 C1 C2 -97.08(16)
P1 O3 C1 C6 87.07(16)
C6 C1 C2 C3 0.0(2)
O3 C1 C2 C3 -175.62(14)
C6 C1 C2 C7 177.78(16)
O3 C1 C2 C7 2.2(2)
C1 C2 C3 C4 -0.5(3)
C7 C2 C3 C4 -178.29(17)
C2 C3 C4 C5 0.1(3)
C3 C4 C5 C6 0.8(3)
C4 C5 C6 C1 -1.2(3)
C4 C5 C6 C10 177.92(16)
C2 C1 C6 C5 0.9(2)
O3 C1 C6 C5 176.45(14)
C2 C1 C6 C10 -178.26(15)
O3 C1 C6 C10 -2.7(2)
C1 C2 C7 C8 -98.0(2)
C3 C2 C7 C8 79.8(2)
C1 C2 C7 C9 137.75(19)
C3 C2 C7 C9 -44.5(2)
C5 C6 C10 C12 57.2(2)
C1 C6 C10 C12 -123.72(17)
C5 C6 C10 C11 -65.2(2)
C1 C6 C10 C11 113.93(19)
P1 O4 C13 C18 87.82(16)
P1 O4 C13 C14 -96.11(16)
C18 C13 C14 C15 -2.2(2)
O4 C13 C14 C15 -178.05(14)
C18 C13 C14 C19 175.42(15)
O4 C13 C14 C19 -0.4(2)
C13 C14 C15 C16 -0.2(3)
C19 C14 C15 C16 -177.84(17)
C14 C15 C16 C17 1.7(3)
C15 C16 C17 C18 -0.7(3)
C14 C13 C18 C17 3.1(2)
O4 C13 C18 C17 178.87(14)
C14 C13 C18 C22 -175.83(16)
O4 C13 C18 C22 -0.1(2)
C16 C17 C18 C13 -1.5(3)
C16 C17 C18 C22 177.42(17)
C15 C14 C19 C21 96.5(2)
C13 C14 C19 C21 -81.0(2)
C15 C14 C19 C20 -28.5(3)
C13 C14 C19 C20 154.03(19)
C13 C18 C22 C23 -116.08(18)
C17 C18 C22 C23 65.0(2)
C13 C18 C22 C24 120.41(18)
C17 C18 C22 C24 -58.5(2)
