#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:17:59 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246166 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/19/2311915.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_2311915
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          '[Nd (C24 H34 O4 P1) Cl (C H4 O)4], 2C H4 O'
_chemical_formula_moiety         'C52 H84 Cl Nd O12 P2, 2(C H4 O)'
_chemical_formula_sum            'C54 H92 Cl Nd O14 P2'
_chemical_formula_weight         1206.90
_chemical_name_systematic
'Bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)neodymium 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                 105.1103(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9491(5)
_cell_length_b                   12.3954(4)
_cell_length_c                   30.5023(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.453
_cell_measurement_theta_min      2.275
_cell_volume                     6186.7(3)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.0277
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            30228
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0343
_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)+(0.0423P)²+9.9452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                8151
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3140sup1.cif
_cod_data_source_block           mol-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311915
_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   0.693
_shelx_estimated_absorpt_t_max   0.790
_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
Nd Nd1 0.5000 0.25251(2) 0.2500 0.01769(5) Uani d 1
Cl Cl1 0.5000 0.03575(7) 0.2500 0.0539(3) Uani d 1
P P1 0.57860(3) 0.35432(3) 0.15695(2) 0.01242(8) Uani d 1
O O1 0.52336(8) 0.29324(10) 0.17960(4) 0.0156(2) Uani d 1
O O2 0.62946(8) 0.43841(10) 0.18622(4) 0.0173(2) Uani d 1
O O3 0.63932(7) 0.27636(10) 0.14037(4) 0.0140(2) Uani d 1
O O4 0.52734(7) 0.39922(10) 0.10929(4) 0.0141(2) Uani d 1
O O5 0.59173(11) 0.41245(13) 0.26379(6) 0.0315(4) Uani d 1
O O6 0.64179(10) 0.18702(18) 0.27682(8) 0.0476(5) Uani d 1
H H28 0.609(2) 0.429(3) 0.2391(14) 0.077(12) Uiso d 1
H H29 0.650(3) 0.119(5) 0.2819(19) 0.13(2) Uiso d 1
C C1 0.62135(10) 0.22221(14) 0.09829(6) 0.0141(3) Uani d 1
C C2 0.59290(11) 0.11618(15) 0.09651(7) 0.0195(3) Uani d 1
C C3 0.58130(12) 0.06236(16) 0.05503(8) 0.0245(4) Uani d 1
H H3A 0.5626 -0.0102 0.0525 0.029 Uiso calc 1
C C4 0.59649(12) 0.11267(17) 0.01752(7) 0.0246(4) Uani d 1
H H4A 0.5881 0.0746 -0.0104 0.030 Uiso calc 1
C C5 0.62389(12) 0.21833(17) 0.02058(7) 0.0211(4) Uani d 1
H H5A 0.6334 0.2523 -0.0055 0.025 Uiso calc 1
C C6 0.63787(11) 0.27620(14) 0.06128(6) 0.0161(3) Uani d 1
C C7 0.57849(14) 0.06005(16) 0.13791(8) 0.0270(4) Uani d 1
H H7A 0.5770 0.1166 0.1611 0.032 Uiso calc 1
C C8 0.64923(16) -0.0166(2) 0.15863(9) 0.0396(6) Uani d 1
H H8A 0.7008 0.0237 0.1660 0.059 Uiso calc 1
H H8B 0.6515 -0.0738 0.1368 0.059 Uiso calc 1
H H8C 0.6407 -0.0489 0.1864 0.059 Uiso calc 1
C C9 0.49687(16) 0.0003(2) 0.12710(11) 0.0412(6) Uani d 1
H H9A 0.4522 0.0517 0.1159 0.062 Uiso calc 1
H H9B 0.4900 -0.0348 0.1547 0.062 Uiso calc 1
H H9C 0.4960 -0.0544 0.1038 0.062 Uiso calc 1
C C10 0.67121(11) 0.39038(14) 0.06411(7) 0.0186(3) Uani d 1
H H10A 0.6743 0.4194 0.0951 0.022 Uiso calc 1
C C11 0.75759(14) 0.39072(18) 0.05705(10) 0.0347(5) Uani d 1
H H11A 0.7939 0.3473 0.0808 0.052 Uiso calc 1
H H11B 0.7780 0.4650 0.0586 0.052 Uiso calc 1
H H11C 0.7560 0.3601 0.0272 0.052 Uiso calc 1
C C12 0.61552(15) 0.46435(18) 0.02901(8) 0.0295(5) Uani d 1
H H12A 0.5605 0.4642 0.0337 0.044 Uiso calc 1
H H12B 0.6131 0.4382 -0.0016 0.044 Uiso calc 1
H H12C 0.6374 0.5379 0.0325 0.044 Uiso calc 1
C C13 0.45447(10) 0.45889(14) 0.10255(6) 0.0146(3) Uani d 1
C C14 0.38046(11) 0.40258(15) 0.08915(6) 0.0170(3) Uani d 1
C C15 0.30905(11) 0.46384(17) 0.08080(7) 0.0226(4) Uani d 1
H H15A 0.2576 0.4286 0.0715 0.027 Uiso calc 1
C C16 0.31161(12) 0.57512(17) 0.08586(7) 0.0241(4) Uani d 1
H H16A 0.2622 0.6151 0.0807 0.029 Uiso calc 1
C C17 0.38583(12) 0.62766(16) 0.09835(7) 0.0218(4) Uani d 1
H H17A 0.3868 0.7040 0.1014 0.026 Uiso calc 1
C C18 0.45984(11) 0.57095(14) 0.10662(6) 0.0170(3) Uani d 1
C C19 0.37889(12) 0.28087(16) 0.08265(7) 0.0213(4) Uani d 1
H H19A 0.4276 0.2506 0.1052 0.026 Uiso calc 1
C C20 0.30285(17) 0.2283(2) 0.09162(12) 0.0432(6) Uani d 1
H H20A 0.2969 0.2516 0.1213 0.065 Uiso calc 1
H H20B 0.3085 0.1496 0.0914 0.065 Uiso calc 1
H H20C 0.2544 0.2500 0.0679 0.065 Uiso calc 1
C C21 0.38773(19) 0.25298(18) 0.03553(9) 0.0373(6) Uani d 1
H H21A 0.4382 0.2850 0.0314 0.056 Uiso calc 1
H H21B 0.3408 0.2815 0.0125 0.056 Uiso calc 1
H H21C 0.3899 0.1744 0.0324 0.056 Uiso calc 1
C C22 0.54047(12) 0.63200(15) 0.11852(7) 0.0219(4) Uani d 1
H H22A 0.5858 0.5783 0.1221 0.026 Uiso calc 1
C C23 0.55230(15) 0.69284(18) 0.16359(8) 0.0313(5) Uani d 1
H H23A 0.5552 0.6410 0.1882 0.047 Uiso calc 1
H H23B 0.5061 0.7418 0.1616 0.047 Uiso calc 1
H H23C 0.6031 0.7345 0.1697 0.047 Uiso calc 1
C C24 0.54494(14) 0.70965(17) 0.08007(8) 0.0285(4) Uani d 1
H H24A 0.5359 0.6695 0.0515 0.043 Uiso calc 1
H H24B 0.5990 0.7438 0.0871 0.043 Uiso calc 1
H H24C 0.5028 0.7653 0.0771 0.043 Uiso calc 1
C C25 0.60203(17) 0.5046(2) 0.29239(8) 0.0359(5) Uani d 1
H H25A 0.6436 0.5520 0.2856 0.054 Uiso calc 1
H H25B 0.6195 0.4817 0.3242 0.054 Uiso calc 1
H H25C 0.5501 0.5436 0.2871 0.054 Uiso calc 1
C C26 0.7205(2) 0.2288(4) 0.2773(2) 0.0816(14) Uani d 1
H H26A 0.7627 0.1867 0.2985 0.122 Uiso calc 1
H H26B 0.7240 0.3044 0.2870 0.122 Uiso calc 1
H H26C 0.7289 0.2239 0.2468 0.122 Uiso calc 1
H H30 0.741(3) 0.482(4) 0.1918(17) 0.107(17) Uiso d 1
O O7 0.79430(14) 0.4856(2) 0.19751(11) 0.0757(9) Uani d 1
C C27 0.83229(19) 0.3827(3) 0.19551(14) 0.0628(10) Uani d 1
H H27A 0.8825 0.3928 0.1858 0.094 Uiso calc 1
H H27B 0.7947 0.3360 0.1738 0.094 Uiso calc 1
H H27C 0.8456 0.3491 0.2256 0.094 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O1 2_655 . 155.06(6)
O1 Nd1 O6 2_655 2_655 89.54(6)
O1 Nd1 O6 . 2_655 98.64(6)
O1 Nd1 O6 2_655 . 98.64(6)
O1 Nd1 O6 . . 89.54(6)
O6 Nd1 O6 2_655 . 141.55(10)
O1 Nd1 O5 2_655 2_655 74.64(5)
O1 Nd1 O5 . 2_655 85.45(5)
O6 Nd1 O5 2_655 2_655 72.18(7)
O6 Nd1 O5 . 2_655 146.20(7)
O1 Nd1 O5 2_655 . 85.45(5)
O1 Nd1 O5 . . 74.63(5)
O6 Nd1 O5 2_655 . 146.20(7)
O6 Nd1 O5 . . 72.18(7)
O5 Nd1 O5 2_655 . 74.26(9)
O1 Nd1 Cl1 2_655 . 102.47(3)
O1 Nd1 Cl1 . . 102.47(3)
O6 Nd1 Cl1 2_655 . 70.78(5)
O6 Nd1 Cl1 . . 70.78(5)
O5 Nd1 Cl1 2_655 . 142.87(4)
O5 Nd1 Cl1 . . 142.87(4)
O2 P1 O1 . . 114.10(8)
O2 P1 O4 . . 113.34(7)
O1 P1 O4 . . 109.84(7)
O2 P1 O3 . . 107.13(7)
O1 P1 O3 . . 111.88(7)
O4 P1 O3 . . 99.63(7)
P1 O1 Nd1 . . 143.61(8)
C1 O3 P1 . . 125.16(11)
C13 O4 P1 . . 124.59(11)
C25 O5 Nd1 . . 135.75(14)
C25 O5 H28 . . 108(3)
Nd1 O5 H28 . . 111(3)
C26 O6 Nd1 . . 135.4(2)
C26 O6 H29 . . 104(4)
Nd1 O6 H29 . . 119(4)
C2 C1 C6 . . 123.89(17)
C2 C1 O3 . . 118.30(16)
C6 C1 O3 . . 117.70(15)
C1 C2 C3 . . 116.74(18)
C1 C2 C7 . . 121.91(17)
C3 C2 C7 . . 121.30(17)
C4 C3 C2 . . 121.34(18)
C4 C3 H3A . . 119.3
C2 C3 H3A . . 119.3
C5 C4 C3 . . 120.11(18)
C5 C4 H4A . . 119.9
C3 C4 H4A . . 119.9
C4 C5 C6 . . 121.38(19)
C4 C5 H5A . . 119.3
C6 C5 H5A . . 119.3
C5 C6 C1 . . 116.52(17)
C5 C6 C10 . . 120.17(17)
C1 C6 C10 . . 123.30(16)
C2 C7 C9 . . 112.1(2)
C2 C7 C8 . . 110.47(18)
C9 C7 C8 . . 110.83(18)
C2 C7 H7A . . 107.8
C9 C7 H7A . . 107.8
C8 C7 H7A . . 107.8
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 . . 111.45(17)
C6 C10 C11 . . 110.44(15)
C12 C10 C11 . . 109.67(17)
C6 C10 H10A . . 108.4
C12 C10 H10A . . 108.4
C11 C10 H10A . . 108.4
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 . . 123.71(16)
C18 C13 O4 . . 118.39(15)
C14 C13 O4 . . 117.76(15)
C15 C14 C13 . . 116.78(17)
C15 C14 C19 . . 122.09(17)
C13 C14 C19 . . 121.10(16)
C16 C15 C14 . . 121.36(18)
C16 C15 H15A . . 119.3
C14 C15 H15A . . 119.3
C17 C16 C15 . . 120.00(17)
C17 C16 H16A . . 120.0
C15 C16 H16A . . 120.0
C16 C17 C18 . . 121.45(18)
C16 C17 H17A . . 119.3
C18 C17 H17A . . 119.3
C13 C18 C17 . . 116.64(17)
C13 C18 C22 . . 123.38(16)
C17 C18 C22 . . 119.97(16)
C14 C19 C21 . . 110.21(17)
C14 C19 C20 . . 112.69(18)
C21 C19 C20 . . 111.5(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 C24 . . 110.49(16)
C18 C22 C23 . . 110.96(18)
C24 C22 C23 . . 110.83(17)
C18 C22 H22A . . 108.2
C24 C22 H22A . . 108.2
C23 C22 H22A . . 108.2
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 . . 113(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
Nd1 O1 2_655 2.3381(13)
Nd1 O1 . 2.3381(13)
Nd1 O6 2_655 2.4654(17)
Nd1 O6 . 2.4655(17)
Nd1 O5 2_655 2.4866(16)
Nd1 O5 . 2.4867(16)
Nd1 Cl1 . 2.6868(9)
P1 O2 . 1.4918(13)
P1 O1 . 1.5047(13)
P1 O4 . 1.5872(13)
P1 O3 . 1.5875(13)
O3 C1 . 1.410(2)
O4 C13 . 1.4080(19)
O5 C25 . 1.420(3)
O5 H28 . 0.90(4)
O6 C26 . 1.428(4)
O6 H29 . 0.87(6)
C1 C2 . 1.396(2)
C1 C6 . 1.402(3)
C2 C3 . 1.398(3)
C2 C7 . 1.516(3)
C3 C4 . 1.385(3)
C3 H3A . 0.9500
C4 C5 . 1.385(3)
C4 H4A . 0.9500
C5 C6 . 1.400(3)
C5 H5A . 0.9500
C6 C10 . 1.518(3)
C7 C9 . 1.528(3)
C7 C8 . 1.531(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 . 1.533(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 . 1.395(2)
C13 C14 . 1.400(2)
C14 C15 . 1.395(3)
C14 C19 . 1.521(3)
C15 C16 . 1.387(3)
C15 H15A . 0.9500
C16 C17 . 1.379(3)
C16 H16A . 0.9500
C17 C18 . 1.402(2)
C17 H17A . 0.9500
C18 C22 . 1.521(3)
C19 C21 . 1.523(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 C24 . 1.534(3)
C22 C23 . 1.535(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 . 1.437(4)
O7 H30 . 0.88(5)
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 . 0.90(4) 1.74(4) 2.626(2) 168(4)
O7 H30 O2 . 0.88(5) 1.93(5) 2.787(3) 165(5)
O6 H29 O7 4_645 0.87(6) 1.92(6) 2.753(3) 161(5)
O6 H29 Cl1 . 0.87(6) 2.69(6) 2.989(2) 102(4)
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 Nd1 -17.06(16)
O4 P1 O1 Nd1 -145.58(12)
O3 P1 O1 Nd1 104.76(13)
O2 P1 O3 C1 -147.93(13)
O1 P1 O3 C1 86.32(15)
O4 P1 O3 C1 -29.72(15)
O2 P1 O4 C13 -78.04(15)
O1 P1 O4 C13 50.89(15)
O3 P1 O4 C13 168.47(13)
P1 O3 C1 C2 -95.29(17)
P1 O3 C1 C6 88.45(18)
C6 C1 C2 C3 0.5(3)
O3 C1 C2 C3 -175.54(16)
C6 C1 C2 C7 178.01(17)
O3 C1 C2 C7 2.0(3)
C1 C2 C3 C4 -0.7(3)
C7 C2 C3 C4 -178.30(19)
C2 C3 C4 C5 0.1(3)
C3 C4 C5 C6 0.8(3)
C4 C5 C6 C1 -1.1(3)
C4 C5 C6 C10 177.50(17)
C2 C1 C6 C5 0.4(3)
O3 C1 C6 C5 176.44(15)
C2 C1 C6 C10 -178.09(17)
O3 C1 C6 C10 -2.1(2)
C1 C2 C7 C9 134.4(2)
C3 C2 C7 C9 -48.2(3)
C1 C2 C7 C8 -101.5(2)
C3 C2 C7 C8 76.0(3)
C5 C6 C10 C12 57.9(2)
C1 C6 C10 C12 -123.66(19)
C5 C6 C10 C11 -64.3(2)
C1 C6 C10 C11 114.2(2)
P1 O4 C13 C18 89.22(18)
P1 O4 C13 C14 -94.97(18)
C18 C13 C14 C15 -1.8(3)
O4 C13 C14 C15 -177.36(16)
C18 C13 C14 C19 176.30(17)
O4 C13 C14 C19 0.7(3)
C13 C14 C15 C16 -0.4(3)
C19 C14 C15 C16 -178.44(19)
C14 C15 C16 C17 1.5(3)
C15 C16 C17 C18 -0.6(3)
C14 C13 C18 C17 2.6(3)
O4 C13 C18 C17 178.17(15)
C14 C13 C18 C22 -176.29(18)
O4 C13 C18 C22 -0.8(3)
C16 C17 C18 C13 -1.4(3)
C16 C17 C18 C22 177.60(19)
C15 C14 C19 C21 94.5(2)
C13 C14 C19 C21 -83.5(2)
C15 C14 C19 C20 -30.8(3)
C13 C14 C19 C20 151.2(2)
C13 C18 C22 C24 119.0(2)
C17 C18 C22 C24 -59.9(2)
C13 C18 C22 C23 -117.7(2)
C17 C18 C22 C23 63.4(2)
