#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:17:59 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311917.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_2311917
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          '[Y (C24 H34 O4 P1) Cl (C H4 O)4], 2C H4 O'
_chemical_formula_sum            'C54 H92 Cl O14 P2 Y'
_chemical_formula_weight         1151.57
_chemical_name_systematic
'Bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)yttrium 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                 104.7080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9203(5)
_cell_length_b                   12.3877(4)
_cell_length_c                   30.3676(10)
_cell_measurement_reflns_used    8624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.27
_cell_volume                     6156.6(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
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0419
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            36276
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.604
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0390
_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)+(0.0472P)²+2.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                8714
_reflns_number_total             11155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3140sup1.cif
_cod_data_source_block           mol-3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311917
_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   0.771
_shelx_estimated_absorpt_t_max   0.810
_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
Y Y1 0.5000 0.26657(2) 0.2500 0.01333(5) Uani d 1
Cl Cl1 0.5000 0.05508(5) 0.2500 0.02981(13) Uani d 1
P P1 0.57755(2) 0.35767(3) 0.15767(2) 0.01065(7) Uani d 1
O O1 0.52252(6) 0.29814(8) 0.18154(3) 0.01332(18) Uani d 1
O O2 0.62830(6) 0.44344(8) 0.18592(3) 0.01494(19) Uani d 1
O O3 0.63810(6) 0.27813(8) 0.14144(3) 0.01214(18) Uani d 1
O O4 0.52584(6) 0.39971(8) 0.10950(3) 0.01245(18) Uani d 1
O O5 0.58771(7) 0.41957(10) 0.26299(4) 0.0237(2) Uani d 1
O O6 0.63698(7) 0.20442(12) 0.27763(5) 0.0301(3) Uani d 1
H H28 0.6050(14) 0.435(2) 0.2416(9) 0.050(7) Uiso d 1
H H29 0.6397(16) 0.141(2) 0.2803(9) 0.052(8) Uiso d 1
C C1 0.62062(8) 0.22403(12) 0.09920(4) 0.0128(2) Uani d 1
C C2 0.59191(8) 0.11795(12) 0.09750(5) 0.0156(3) Uani d 1
C C3 0.58070(9) 0.06367(13) 0.05590(5) 0.0192(3) Uani d 1
H H3A 0.5621 -0.0090 0.0535 0.023 Uiso calc 1
C C4 0.59628(9) 0.11397(14) 0.01815(5) 0.0202(3) Uani d 1
H H4A 0.5879 0.0760 -0.0098 0.024 Uiso calc 1
C C5 0.62403(9) 0.21961(13) 0.02129(5) 0.0176(3) Uani d 1
H H5A 0.6339 0.2535 -0.0049 0.021 Uiso calc 1
C C6 0.63790(8) 0.27757(12) 0.06209(4) 0.0135(2) Uani d 1
C C7 0.57672(10) 0.06253(13) 0.13906(5) 0.0207(3) Uani d 1
H H7A 0.5737 0.1197 0.1618 0.025 Uiso calc 1
C C8 0.64827(12) -0.01193(17) 0.16068(7) 0.0361(4) Uani d 1
H H8A 0.6990 0.0301 0.1687 0.054 Uiso calc 1
H H8B 0.6529 -0.0686 0.1390 0.054 Uiso calc 1
H H8C 0.6387 -0.0450 0.1882 0.054 Uiso calc 1
C C9 0.49583(11) 0.00049(15) 0.12823(7) 0.0326(4) Uani d 1
H H9A 0.4509 0.0497 0.1146 0.049 Uiso calc 1
H H9B 0.4869 -0.0299 0.1564 0.049 Uiso calc 1
H H9C 0.4979 -0.0580 0.1068 0.049 Uiso calc 1
C C10 0.67141(8) 0.39198(12) 0.06482(5) 0.0159(3) Uani d 1
H H10A 0.6740 0.4213 0.0958 0.019 Uiso calc 1
C C11 0.75802(10) 0.39201(15) 0.05785(7) 0.0292(4) Uani d 1
H H11A 0.7939 0.3481 0.0816 0.044 Uiso calc 1
H H11B 0.7787 0.4662 0.0597 0.044 Uiso calc 1
H H11C 0.7568 0.3618 0.0279 0.044 Uiso calc 1
C C12 0.61588(11) 0.46586(14) 0.02939(5) 0.0241(3) Uani d 1
H H12A 0.5605 0.4652 0.0339 0.036 Uiso calc 1
H H12B 0.6143 0.4398 -0.0013 0.036 Uiso calc 1
H H12C 0.6374 0.5397 0.0330 0.036 Uiso calc 1
C C13 0.45330(8) 0.46036(12) 0.10258(4) 0.0128(2) Uani d 1
C C14 0.37897(8) 0.40381(12) 0.08994(4) 0.0145(3) Uani d 1
C C15 0.30775(9) 0.46539(13) 0.08159(5) 0.0190(3) Uani d 1
H H15A 0.2562 0.4303 0.0728 0.023 Uiso calc 1
C C16 0.31065(9) 0.57709(14) 0.08588(5) 0.0206(3) Uani d 1
H H16A 0.2614 0.6174 0.0807 0.025 Uiso calc 1
C C17 0.38518(9) 0.62952(13) 0.09774(5) 0.0182(3) Uani d 1
H H17A 0.3864 0.7059 0.1004 0.022 Uiso calc 1
C C18 0.45899(8) 0.57257(12) 0.10587(4) 0.0142(2) Uani d 1
C C19 0.37752(9) 0.28185(12) 0.08412(5) 0.0181(3) Uani d 1
H H19A 0.4249 0.2517 0.1076 0.022 Uiso calc 1
C C20 0.29968(11) 0.22990(16) 0.09148(7) 0.0346(4) Uani d 1
H H20A 0.2909 0.2545 0.1205 0.052 Uiso calc 1
H H20B 0.3055 0.1512 0.0920 0.052 Uiso calc 1
H H20C 0.2529 0.2507 0.0666 0.052 Uiso calc 1
C C21 0.38949(12) 0.25205(14) 0.03727(6) 0.0294(4) Uani d 1
H H21A 0.4410 0.2828 0.0339 0.044 Uiso calc 1
H H21B 0.3440 0.2809 0.0134 0.044 Uiso calc 1
H H21C 0.3911 0.1733 0.0345 0.044 Uiso calc 1
C C22 0.53968(9) 0.63343(12) 0.11692(5) 0.0179(3) Uani d 1
H H22A 0.5847 0.5795 0.1200 0.022 Uiso calc 1
C C23 0.55315(10) 0.69441(14) 0.16214(6) 0.0248(3) Uani d 1
H H23A 0.5572 0.6426 0.1870 0.037 Uiso calc 1
H H23B 0.5070 0.7432 0.1609 0.037 Uiso calc 1
H H23C 0.6038 0.7364 0.1674 0.037 Uiso calc 1
C C24 0.54354(10) 0.71121(13) 0.07811(6) 0.0229(3) Uani d 1
H H24A 0.5328 0.6713 0.0493 0.034 Uiso calc 1
H H24B 0.5980 0.7440 0.0843 0.034 Uiso calc 1
H H24C 0.5023 0.7679 0.0759 0.034 Uiso calc 1
C C25 0.59930(12) 0.51119(15) 0.29229(6) 0.0290(4) Uani d 1
H H25A 0.6392 0.5600 0.2845 0.043 Uiso calc 1
H H25B 0.6194 0.4876 0.3240 0.043 Uiso calc 1
H H25C 0.5472 0.5491 0.2886 0.043 Uiso calc 1
C C26 0.71665(12) 0.2457(2) 0.27909(11) 0.0575(7) Uani d 1
H H26A 0.7581 0.1960 0.2964 0.086 Uiso calc 1
H H26B 0.7234 0.3166 0.2938 0.086 Uiso calc 1
H H26C 0.7230 0.2525 0.2480 0.086 Uiso calc 1
H H30 0.7472(17) 0.494(2) 0.1956(10) 0.060(8) Uiso d 1
O O7 0.79371(9) 0.49959(14) 0.19830(7) 0.0537(5) Uani d 1
C C27 0.83070(12) 0.3975(2) 0.19620(8) 0.0456(5) Uani d 1
H H27A 0.8827 0.4075 0.1881 0.068 Uiso calc 1
H H27B 0.7943 0.3526 0.1732 0.068 Uiso calc 1
H H27C 0.8407 0.3620 0.2259 0.068 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'
Y Y -2.7962 3.5667 '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 Y1 O1 2_655 . 159.90(5)
O1 Y1 O5 2_655 . 87.30(4)
O1 Y1 O5 . . 76.64(4)
O1 Y1 O5 2_655 2_655 76.64(4)
O1 Y1 O5 . 2_655 87.30(4)
O5 Y1 O5 . 2_655 74.29(6)
O1 Y1 O6 2_655 . 96.26(4)
O1 Y1 O6 . . 90.21(4)
O5 Y1 O6 . . 71.87(5)
O5 Y1 O6 2_655 . 145.71(5)
O1 Y1 O6 2_655 2_655 90.21(4)
O1 Y1 O6 . 2_655 96.26(4)
O5 Y1 O6 . 2_655 145.71(5)
O5 Y1 O6 2_655 2_655 71.87(5)
O6 Y1 O6 . 2_655 142.30(7)
O1 Y1 Cl1 2_655 . 100.05(3)
O1 Y1 Cl1 . . 100.05(3)
O5 Y1 Cl1 . . 142.86(3)
O5 Y1 Cl1 2_655 . 142.86(3)
O6 Y1 Cl1 . . 71.15(4)
O6 Y1 Cl1 2_655 . 71.15(4)
O2 P1 O1 . . 114.01(6)
O2 P1 O3 . . 107.32(5)
O1 P1 O3 . . 111.79(6)
O2 P1 O4 . . 113.42(6)
O1 P1 O4 . . 109.84(5)
O3 P1 O4 . . 99.53(5)
P1 O1 Y1 . . 143.28(6)
C1 O3 P1 . . 125.06(8)
C13 O4 P1 . . 124.56(8)
C25 O5 Y1 . . 136.04(10)
C25 O5 H28 . . 107.6(18)
Y1 O5 H28 . . 113.1(18)
C26 O6 Y1 . . 136.00(13)
C26 O6 H29 . . 108.8(19)
Y1 O6 H29 . . 112.6(19)
C2 C1 C6 . . 123.85(13)
C2 C1 O3 . . 118.10(12)
C6 C1 O3 . . 117.93(12)
C1 C2 C3 . . 116.80(13)
C1 C2 C7 . . 121.76(13)
C3 C2 C7 . . 121.40(14)
C4 C3 C2 . . 121.26(14)
C4 C3 H3A . . 119.4
C2 C3 H3A . . 119.4
C5 C4 C3 . . 119.97(13)
C5 C4 H4A . . 120.0
C3 C4 H4A . . 120.0
C4 C5 C6 . . 121.54(13)
C4 C5 H5A . . 119.2
C6 C5 H5A . . 119.2
C5 C6 C1 . . 116.56(13)
C5 C6 C10 . . 120.18(12)
C1 C6 C10 . . 123.25(12)
C2 C7 C9 . . 112.34(14)
C2 C7 C8 . . 110.34(13)
C9 C7 C8 . . 110.87(14)
C2 C7 H7A . . 107.7
C9 C7 H7A . . 107.7
C8 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 C11 . . 110.42(12)
C6 C10 C12 . . 111.31(12)
C11 C10 C12 . . 109.81(13)
C6 C10 H10A . . 108.4
C11 C10 H10A . . 108.4
C12 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 . . 123.85(12)
C18 C13 O4 . . 118.62(12)
C14 C13 O4 . . 117.41(12)
C15 C14 C13 . . 116.69(14)
C15 C14 C19 . . 122.34(13)
C13 C14 C19 . . 120.93(12)
C16 C15 C14 . . 121.31(14)
C16 C15 H15A . . 119.3
C14 C15 H15A . . 119.3
C17 C16 C15 . . 120.02(13)
C17 C16 H16A . . 120.0
C15 C16 H16A . . 120.0
C16 C17 C18 . . 121.53(14)
C16 C17 H17A . . 119.2
C18 C17 H17A . . 119.2
C13 C18 C17 . . 116.54(13)
C13 C18 C22 . . 123.47(12)
C17 C18 C22 . . 119.98(13)
C14 C19 C20 . . 112.92(13)
C14 C19 C21 . . 110.20(13)
C20 C19 C21 . . 110.81(14)
C14 C19 H19A . . 107.6
C20 C19 H19A . . 107.6
C21 C19 H19A . . 107.6
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 . . 111.28(13)
C18 C22 C24 . . 110.62(12)
C23 C22 C24 . . 110.64(13)
C18 C22 H22A . . 108.1
C23 C22 H22A . . 108.1
C24 C22 H22A . . 108.1
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 . . 111(2)
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
Y1 O1 2_655 2.2411(9)
Y1 O1 . 2.2411(9)
Y1 O5 . 2.3776(12)
Y1 O5 2_655 2.3776(12)
Y1 O6 . 2.3835(12)
Y1 O6 2_655 2.3835(12)
Y1 Cl1 . 2.6199(6)
P1 O2 . 1.4927(10)
P1 O1 . 1.5095(10)
P1 O3 . 1.5873(10)
P1 O4 . 1.5895(10)
O3 C1 . 1.4104(16)
O4 C13 . 1.4087(16)
O5 C25 . 1.4247(19)
O5 H28 . 0.80(3)
O6 C26 . 1.432(2)
O6 H29 . 0.79(3)
C1 C2 . 1.397(2)
C1 C6 . 1.4011(19)
C2 C3 . 1.401(2)
C2 C7 . 1.515(2)
C3 C4 . 1.388(2)
C3 H3A . 0.9500
C4 C5 . 1.385(2)
C4 H4A . 0.9500
C5 C6 . 1.3993(19)
C5 H5A . 0.9500
C6 C10 . 1.521(2)
C7 C9 . 1.531(2)
C7 C8 . 1.531(2)
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 C11 . 1.533(2)
C10 C12 . 1.538(2)
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 . 1.4052(19)
C14 C15 . 1.394(2)
C14 C19 . 1.520(2)
C15 C16 . 1.390(2)
C15 H15A . 0.9500
C16 C17 . 1.382(2)
C16 H16A . 0.9500
C17 C18 . 1.4006(19)
C17 H17A . 0.9500
C18 C22 . 1.521(2)
C19 C20 . 1.532(2)
C19 C21 . 1.532(2)
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 . 1.533(2)
C22 C24 . 1.537(2)
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 . 1.420(3)
O7 H30 . 0.77(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 . 0.80(3) 1.83(3) 2.6179(15) 166(3)
O7 H30 O2 . 0.77(3) 2.06(3) 2.8150(18) 168(3)
O6 H29 O7 4_645 0.79(3) 2.09(3) 2.813(2) 151(3)
O6 H29 Cl1 . 0.79(3) 2.54(3) 2.9173(14) 111(2)
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 Y1 -15.49(12)
O3 P1 O1 Y1 106.46(10)
O4 P1 O1 Y1 -144.04(9)
O2 P1 O3 C1 -145.88(10)
O1 P1 O3 C1 88.41(11)
O4 P1 O3 C1 -27.55(11)
O2 P1 O4 C13 -77.23(11)
O1 P1 O4 C13 51.65(12)
O3 P1 O4 C13 169.09(10)
P1 O3 C1 C2 -96.27(13)
P1 O3 C1 C6 87.60(14)
C6 C1 C2 C3 0.3(2)
O3 C1 C2 C3 -175.53(12)
C6 C1 C2 C7 178.01(13)
O3 C1 C2 C7 2.13(19)
C1 C2 C3 C4 -1.0(2)
C7 C2 C3 C4 -178.65(13)
C2 C3 C4 C5 0.5(2)
C3 C4 C5 C6 0.7(2)
C4 C5 C6 C1 -1.3(2)
C4 C5 C6 C10 177.70(13)
C2 C1 C6 C5 0.8(2)
O3 C1 C6 C5 176.65(11)
C2 C1 C6 C10 -178.21(12)
O3 C1 C6 C10 -2.32(18)
C1 C2 C7 C9 135.76(15)
C3 C2 C7 C9 -46.68(19)
C1 C2 C7 C8 -99.98(17)
C3 C2 C7 C8 77.58(19)
C5 C6 C10 C11 -64.69(17)
C1 C6 C10 C11 114.25(15)
C5 C6 C10 C12 57.55(16)
C1 C6 C10 C12 -123.51(14)
P1 O4 C13 C18 88.17(14)
P1 O4 C13 C14 -95.67(13)
C18 C13 C14 C15 -1.8(2)
O4 C13 C14 C15 -177.71(11)
C18 C13 C14 C19 176.04(13)
O4 C13 C14 C19 0.09(18)
C13 C14 C15 C16 -0.4(2)
C19 C14 C15 C16 -178.13(13)
C14 C15 C16 C17 1.3(2)
C15 C16 C17 C18 -0.3(2)
C14 C13 C18 C17 2.8(2)
O4 C13 C18 C17 178.65(11)
C14 C13 C18 C22 -176.36(13)
O4 C13 C18 C22 -0.47(19)
C16 C17 C18 C13 -1.7(2)
C16 C17 C18 C22 177.48(13)
C15 C14 C19 C20 -28.0(2)
C13 C14 C19 C20 154.34(14)
C15 C14 C19 C21 96.53(17)
C13 C14 C19 C21 -81.15(16)
C13 C18 C22 C23 -116.50(15)
C17 C18 C22 C23 64.41(17)
C13 C18 C22 C24 120.08(15)
C17 C18 C22 C24 -59.01(18)
