#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:27:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560750.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_1560750
loop_
_publ_author_name
'Thomas-Hargreaves, Lewis R.'
'Giansiracusa, Marcus J.'
'Gregson, Matthew'
'Zanda, Emanuele'
'O'Donnell, Felix'
'Wooles, Ashley J.'
'Chilton, Nicholas F.'
'Liddle, Stephen T.'
_publ_section_title
;
 Correlating axial and equatorial ligand field effects to the
 single-molecule magnet performances of a family of dysprosium
 bis-methanediide complexes
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3911
_journal_page_last               3920
_journal_paper_doi               10.1039/D1SC00238D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C54 H49 O P4 S4 Y'
_chemical_formula_sum            'C54 H49 O P4 S4 Y'
_chemical_formula_weight         1054.96
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.013(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8536(6)
_cell_length_b                   22.5853(10)
_cell_length_c                   21.0093(11)
_cell_measurement_reflns_used    3028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.0320
_cell_measurement_theta_min      3.6660
_cell_volume                     5086.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  85.00   1.00   25.00    --   18.70  37.00 -90.00   73
  2  ω    -18.00  86.00   1.00   25.00    --   18.70  19.00  30.00  104
  3  ω     51.00  87.00   1.00   25.00    --   18.70-178.00-150.00   36
  4  ω    -83.00 -45.00   1.00   25.00    --  -17.77-178.00  60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0255695000
_diffrn_orient_matrix_UB_12      0.0072966000
_diffrn_orient_matrix_UB_13      0.0322263000
_diffrn_orient_matrix_UB_21      -0.0510633000
_diffrn_orient_matrix_UB_22      -0.0140884000
_diffrn_orient_matrix_UB_23      0.0110549000
_diffrn_orient_matrix_UB_31      0.0334190000
_diffrn_orient_matrix_UB_32      -0.0270987000
_diffrn_orient_matrix_UB_33      0.0029168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0705
_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)+(0.0220P)²+0.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5840
_reflns_number_total             8952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00238d2.cif
_cod_data_source_block           1Y
_cod_depositor_comments
'Adding full bibliography for 1560749--1560758.cif.'
_cod_database_code               1560750
_manchester_internal_diff_code   astl1
_manchester_internal_stl_number  2
_manchester_internal_stl_name    YEZ2
_manchester_internal_coll_client MG/STL
_manchester_internal_coll_user   MG
_manchester_internal_coll_date   30/11/2015
_manchester_internal_process_user MG
_manchester_internal_process_date 30/11/2015
_manchester_internal_solution_user MG
_manchester_internal_solution_date 30/11/2015
_manchester_internal_refinement_user MG
_manchester_internal_refinement_date 14/12/2015
_manchester_internal_validation_user MG
_manchester_internal_validation_date 14/12/2015
_manchester_internal_archive_user AW
_manchester_internal_archive_date 18/12/2020
_chemical_oxdiff_formula         C54H49Y1P4S4O1
_chemical_oxdiff_usercomment     'astl1 s/n YEZ2 for MG/EZ'
_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.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.106
_oxdiff_exptl_absorpt_empirical_full_min 0.813
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Y1 Y 0.50478(5) 0.58826(2) 0.65618(2) 0.01708(14) Uani 1 1 d . . . . .
S1 S 0.65726(14) 0.62589(5) 0.77042(6) 0.0217(4) Uani 1 1 d . . . . .
S2 S 0.33160(14) 0.49642(5) 0.61546(6) 0.0216(3) Uani 1 1 d . . . . .
S3 S 0.30757(14) 0.66309(6) 0.67350(7) 0.0258(4) Uani 1 1 d . . . . .
S4 S 0.44780(14) 0.61616(5) 0.52179(6) 0.0216(4) Uani 1 1 d . . . . .
P1 P 0.57300(14) 0.55434(6) 0.80361(6) 0.0170(3) Uani 1 1 d . . . . .
P2 P 0.37111(14) 0.47845(5) 0.71129(6) 0.0173(3) Uani 1 1 d . . . . .
P3 P 0.42337(14) 0.72907(6) 0.65934(6) 0.0182(4) Uani 1 1 d . . . . .
P4 P 0.55354(14) 0.68749(6) 0.54667(6) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.6804(3) 0.54608(14) 0.62184(16) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.4909(5) 0.52173(19) 0.7404(2) 0.0167(13) Uani 1 1 d . . . . .
C2 C 0.6915(5) 0.5074(2) 0.8497(2) 0.0185(13) Uani 1 1 d . . . . .
C3 C 0.7620(5) 0.5283(2) 0.9057(2) 0.0241(14) Uani 1 1 d . . . . .
H3 H 0.7498 0.5677 0.9192 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8508(5) 0.4928(3) 0.9429(3) 0.0342(16) Uani 1 1 d . . . . .
H4 H 0.8986 0.5079 0.9812 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8686(6) 0.4353(3) 0.9237(3) 0.0396(17) Uani 1 1 d . . . . .
H5 H 0.9289 0.4107 0.9486 0.048 Uiso 1 1 calc R . . . .
C6 C 0.7980(6) 0.4137(2) 0.8680(3) 0.0349(16) Uani 1 1 d . . . . .
H6 H 0.8098 0.3742 0.8548 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7095(5) 0.4496(2) 0.8310(3) 0.0242(14) Uani 1 1 d . . . . .
H7 H 0.6613 0.4343 0.7929 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4874(5) 0.5777(2) 0.8672(2) 0.0173(13) Uani 1 1 d . . . . .
C9 C 0.4492(5) 0.5352(2) 0.9082(2) 0.0235(14) Uani 1 1 d . . . . .
H9 H 0.4699 0.4948 0.9032 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3816(5) 0.5513(2) 0.9560(2) 0.0241(14) Uani 1 1 d . . . . .
H10 H 0.3571 0.5221 0.9840 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3498(5) 0.6095(2) 0.9632(3) 0.0303(15) Uani 1 1 d . . . . .
H11 H 0.3044 0.6206 0.9965 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3839(6) 0.6518(2) 0.9218(3) 0.0297(15) Uani 1 1 d . . . . .
H12 H 0.3600 0.6919 0.9261 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4530(5) 0.6363(2) 0.8741(2) 0.0228(14) Uani 1 1 d . . . . .
H13 H 0.4767 0.6658 0.8461 0.027 Uiso 1 1 calc R . . . .
C14 C 0.4036(5) 0.3996(2) 0.7249(2) 0.0197(13) Uani 1 1 d . . . . .
C15 C 0.4087(5) 0.3769(2) 0.7864(3) 0.0291(15) Uani 1 1 d . . . . .
H15 H 0.3874 0.4015 0.8197 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4444(6) 0.3185(2) 0.8002(3) 0.0369(17) Uani 1 1 d . . . . .
H16 H 0.4482 0.3036 0.8427 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4739(7) 0.2828(3) 0.7523(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.4965 0.2426 0.7611 0.061 Uiso 1 1 calc R . . . .
C18 C 0.4707(7) 0.3052(2) 0.6912(3) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.4922 0.2805 0.6581 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4362(6) 0.3638(2) 0.6774(3) 0.0395(18) Uani 1 1 d . . . . .
H19 H 0.4352 0.3789 0.6351 0.047 Uiso 1 1 calc R . . . .
C20 C 0.2306(5) 0.4905(2) 0.7466(2) 0.0173(13) Uani 1 1 d . . . . .
C21 C 0.1395(5) 0.4473(2) 0.7469(3) 0.0262(14) Uani 1 1 d . . . . .
H21 H 0.1515 0.4092 0.7297 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0317(5) 0.4592(2) 0.7718(3) 0.0311(15) Uani 1 1 d . . . . .
H22 H -0.0295 0.4291 0.7719 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0123(6) 0.5143(3) 0.7967(3) 0.0322(15) Uani 1 1 d . . . . .
H23 H -0.0617 0.5221 0.8141 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1013(6) 0.5580(2) 0.7959(3) 0.0303(15) Uani 1 1 d . . . . .
H24 H 0.0885 0.5961 0.8127 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2092(5) 0.5461(2) 0.7708(2) 0.0229(14) Uani 1 1 d . . . . .
H25 H 0.2695 0.5765 0.7701 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5535(5) 0.70422(18) 0.6277(2) 0.0147(12) Uani 1 1 d . . . . .
H26 H 0.6348 0.7196 0.6507 0.018 Uiso 1 1 calc R . . . .
C27 C 0.4782(5) 0.7665(2) 0.7354(2) 0.0176(13) Uani 1 1 d . . . . .
C28 C 0.3959(6) 0.7737(2) 0.7786(3) 0.0266(15) Uani 1 1 d . . . . .
H28 H 0.3132 0.7590 0.7681 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4314(7) 0.8019(2) 0.8370(3) 0.0383(18) Uani 1 1 d . . . . .
H29 H 0.3733 0.8066 0.8661 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5512(7) 0.8231(2) 0.8531(3) 0.0363(17) Uani 1 1 d . . . . .
H30 H 0.5756 0.8424 0.8933 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6358(6) 0.8166(2) 0.8111(3) 0.0391(17) Uani 1 1 d . . . . .
H31 H 0.7182 0.8315 0.8224 0.047 Uiso 1 1 calc R . . . .
C32 C 0.6011(6) 0.7879(2) 0.7518(3) 0.0294(15) Uani 1 1 d . . . . .
H32 H 0.6597 0.7830 0.7230 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3322(5) 0.7848(2) 0.6100(2) 0.0189(13) Uani 1 1 d . . . . .
C34 C 0.3639(5) 0.8446(2) 0.6156(3) 0.0291(15) Uani 1 1 d . . . . .
H34 H 0.4357 0.8567 0.6445 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2907(6) 0.8866(2) 0.5789(3) 0.0359(17) Uani 1 1 d . . . . .
H35 H 0.3127 0.9273 0.5827 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1863(6) 0.8693(3) 0.5371(3) 0.0374(17) Uani 1 1 d . . . . .
H36 H 0.1360 0.8981 0.5124 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1549(6) 0.8106(3) 0.5311(3) 0.0413(17) Uani 1 1 d . . . . .
H37 H 0.0834 0.7987 0.5018 0.050 Uiso 1 1 calc R . . . .
C38 C 0.2271(6) 0.7687(2) 0.5676(3) 0.0321(16) Uani 1 1 d . . . . .
H38 H 0.2041 0.7282 0.5635 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5022(5) 0.7455(2) 0.4881(2) 0.0185(13) Uani 1 1 d . . . . .
C40 C 0.3860(5) 0.7442(2) 0.4509(3) 0.0301(15) Uani 1 1 d . . . . .
H40 H 0.3312 0.7122 0.4557 0.036 Uiso 1 1 calc R . . . .
C41 C 0.3474(6) 0.7882(2) 0.4067(3) 0.0317(15) Uani 1 1 d . . . . .
H41 H 0.2659 0.7870 0.3823 0.038 Uiso 1 1 calc R . . . .
C42 C 0.4262(6) 0.8336(2) 0.3981(2) 0.0274(15) Uani 1 1 d . . . . .
H42 H 0.4007 0.8632 0.3667 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5434(6) 0.8366(2) 0.4352(3) 0.0368(17) Uani 1 1 d . . . . .
H43 H 0.5978 0.8686 0.4299 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5809(6) 0.7925(2) 0.4802(3) 0.0315(16) Uani 1 1 d . . . . .
H44 H 0.6611 0.7945 0.5058 0.038 Uiso 1 1 calc R . . . .
C45 C 0.7172(5) 0.6747(2) 0.5404(2) 0.0190(13) Uani 1 1 d . . . . .
C46 C 0.8155(6) 0.7015(3) 0.5793(3) 0.0394(17) Uani 1 1 d . . . . .
H46 H 0.7985 0.7295 0.6106 0.047 Uiso 1 1 calc R . . . .
C47 C 0.9365(6) 0.6889(3) 0.5742(3) 0.050(2) Uani 1 1 d . . . . .
H47 H 1.0021 0.7072 0.6027 0.059 Uiso 1 1 calc R . . . .
C48 C 0.9643(6) 0.6496(2) 0.5275(3) 0.0379(17) Uani 1 1 d . . . . .
H48 H 1.0484 0.6407 0.5236 0.046 Uiso 1 1 calc R . . . .
C49 C 0.8670(6) 0.6237(2) 0.4872(3) 0.0332(16) Uani 1 1 d . . . . .
H49 H 0.8839 0.5973 0.4545 0.040 Uiso 1 1 calc R . . . .
C50 C 0.7454(5) 0.6357(2) 0.4938(2) 0.0233(14) Uani 1 1 d . . . . .
H50 H 0.6795 0.6170 0.4659 0.028 Uiso 1 1 calc R . . . .
C51 C 0.8084(6) 0.5446(3) 0.6551(3) 0.059(2) Uani 1 1 d . . . . .
H51A H 0.8115 0.5288 0.6992 0.071 Uiso 1 1 calc R . . . .
H51B H 0.8444 0.5850 0.6580 0.071 Uiso 1 1 calc R . . . .
C52 C 0.8792(6) 0.5055(3) 0.6167(3) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.9248 0.5293 0.5884 0.063 Uiso 1 1 calc R . . . .
H52B H 0.9400 0.4810 0.6455 0.063 Uiso 1 1 calc R . . . .
C53 C 0.7865(7) 0.4687(3) 0.5790(4) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.7815 0.4299 0.6005 0.099 Uiso 1 1 calc R . . . .
H53B H 0.8091 0.4617 0.5358 0.099 Uiso 1 1 calc R . . . .
C54 C 0.6647(6) 0.4996(2) 0.5731(3) 0.0376(17) Uani 1 1 d . . . . .
H54A H 0.6422 0.5168 0.5295 0.045 Uiso 1 1 calc R . . . .
H54B H 0.5982 0.4717 0.5808 0.045 Uiso 1 1 calc R . . . .
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'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 27 0 0.0328
4 2 27 0.0464
14 11 4 0.0199
-13 -16 2 0.0279
-12 -11 19 0.0493
12 11 -19 0.0493
-6 -12 -23 0.0459
8 -26 3 0.0264
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
S1 Y1 S2 138.41(4) . . ?
S1 Y1 S4 141.15(4) . . ?
S2 Y1 S4 80.40(4) . . ?
S3 Y1 S1 93.79(4) . . ?
S3 Y1 S2 89.81(4) . . ?
S3 Y1 S4 86.78(4) . . ?
O1 Y1 S1 89.27(9) . . ?
O1 Y1 S2 98.18(9) . . ?
O1 Y1 S3 164.18(9) . . ?
O1 Y1 S4 81.17(9) . . ?
O1 Y1 C1 97.08(14) . . ?
O1 Y1 C26 97.27(13) . . ?
C1 Y1 S1 69.50(12) . . ?
C1 Y1 S2 68.98(12) . . ?
C1 Y1 S3 98.53(12) . . ?
C1 Y1 S4 148.82(12) . . ?
C1 Y1 C26 144.12(15) . . ?
C26 Y1 S1 77.98(10) . . ?
C26 Y1 S2 140.28(11) . . ?
C26 Y1 S3 68.32(11) . . ?
C26 Y1 S4 66.18(10) . . ?
P1 S1 Y1 79.46(6) . . ?
P2 S2 Y1 79.66(6) . . ?
P3 S3 Y1 85.37(7) . . ?
P4 S4 Y1 83.86(6) . . ?
C1 P1 S1 107.06(18) . . ?
C1 P1 C2 114.4(2) . . ?
C1 P1 C8 116.5(3) . . ?
C2 P1 S1 109.06(18) . . ?
C8 P1 S1 109.26(16) . . ?
C8 P1 C2 100.2(2) . . ?
C1 P2 S2 106.14(18) . . ?
C1 P2 C14 113.2(2) . . ?
C1 P2 C20 114.8(2) . . ?
C14 P2 S2 110.78(18) . . ?
C20 P2 S2 108.29(17) . . ?
C20 P2 C14 103.6(2) . . ?
C26 P3 S3 112.44(16) . . ?
C26 P3 C27 108.1(3) . . ?
C26 P3 C33 113.9(2) . . ?
C27 P3 S3 109.95(18) . . ?
C33 P3 S3 107.54(19) . . ?
C33 P3 C27 104.6(2) . . ?
C26 P4 S4 109.99(17) . . ?
C26 P4 C39 117.2(2) . . ?
C26 P4 C45 104.7(2) . . ?
C39 P4 S4 107.45(18) . . ?
C39 P4 C45 105.3(2) . . ?
C45 P4 S4 112.25(17) . . ?
C51 O1 Y1 128.6(3) . . ?
C51 O1 C54 108.6(4) . . ?
C54 O1 Y1 119.9(3) . . ?
P1 C1 Y1 103.3(2) . . ?
P1 C1 P2 148.1(3) . . ?
P2 C1 Y1 103.8(2) . . ?
C3 C2 P1 120.2(4) . . ?
C3 C2 C7 118.6(5) . . ?
C7 C2 P1 121.1(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 P1 119.2(4) . . ?
C13 C8 P1 121.9(4) . . ?
C13 C8 C9 118.8(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 119.1(4) . . ?
C19 C14 P2 121.7(4) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.9(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 122.7(4) . . ?
C25 C20 P2 119.0(4) . . ?
C25 C20 C21 118.2(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
Y1 C26 H26 114.2 . . ?
P3 C26 Y1 91.65(19) . . ?
P3 C26 H26 114.2 . . ?
P4 C26 Y1 92.03(17) . . ?
P4 C26 P3 124.4(3) . . ?
P4 C26 H26 114.2 . . ?
C28 C27 P3 118.4(4) . . ?
C28 C27 C32 118.9(5) . . ?
C32 C27 P3 122.7(4) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P3 121.1(4) . . ?
C38 C33 P3 120.3(4) . . ?
C38 C33 C34 118.6(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 121.1(5) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 P4 121.6(4) . . ?
C40 C39 C44 118.4(5) . . ?
C44 C39 P4 120.1(4) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(6) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 120.6(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P4 124.0(4) . . ?
C46 C45 C50 117.6(5) . . ?
C50 C45 P4 118.4(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(6) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
O1 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
O1 C51 C52 106.8(5) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C51 C52 H52A 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C53 C52 C51 105.3(6) . . ?
C53 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 C54 108.1(5) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O1 C54 C53 106.0(5) . . ?
O1 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
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
Y1 S1 2.8245(14) . ?
Y1 S2 2.8396(14) . ?
Y1 S3 2.7955(15) . ?
Y1 S4 2.8643(14) . ?
Y1 O1 2.344(4) . ?
Y1 C1 2.344(5) . ?
Y1 C26 2.756(4) . ?
S1 P1 2.0330(18) . ?
S2 P2 2.0327(18) . ?
S3 P3 2.0014(19) . ?
S4 P4 1.9995(18) . ?
P1 C1 1.652(5) . ?
P1 C2 1.824(5) . ?
P1 C8 1.822(5) . ?
P2 C1 1.665(5) . ?
P2 C14 1.829(5) . ?
P2 C20 1.817(5) . ?
P3 C26 1.745(5) . ?
P3 C27 1.822(5) . ?
P3 C33 1.822(5) . ?
P4 C26 1.744(5) . ?
P4 C39 1.824(5) . ?
P4 C45 1.825(5) . ?
O1 C51 1.453(7) . ?
O1 C54 1.458(6) . ?
C2 C3 1.384(7) . ?
C2 C7 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C8 C13 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 C19 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(7) . ?
C20 C25 1.388(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C27 C28 1.380(7) . ?
C27 C32 1.411(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 C38 1.381(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(7) . ?
C39 C44 1.388(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(7) . ?
C45 C50 1.386(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(7) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.489(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.443(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.483(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C51 C52 172.3(4) . . . . ?
Y1 O1 C54 C53 -160.5(4) . . . . ?
S1 P1 C1 Y1 -7.8(2) . . . . ?
S1 P1 C1 P2 -155.3(5) . . . . ?
S1 P1 C2 C3 63.7(4) . . . . ?
S1 P1 C2 C7 -119.0(4) . . . . ?
S1 P1 C8 C9 -163.7(4) . . . . ?
S1 P1 C8 C13 19.9(5) . . . . ?
S2 P2 C1 Y1 11.8(2) . . . . ?
S2 P2 C1 P1 159.3(5) . . . . ?
S2 P2 C14 C15 -167.6(4) . . . . ?
S2 P2 C14 C19 19.4(6) . . . . ?
S2 P2 C20 C21 85.4(4) . . . . ?
S2 P2 C20 C25 -90.6(4) . . . . ?
S3 P3 C26 Y1 -13.86(18) . . . . ?
S3 P3 C26 P4 79.7(3) . . . . ?
S3 P3 C27 C28 -37.2(4) . . . . ?
S3 P3 C27 C32 142.4(4) . . . . ?
S3 P3 C33 C34 149.8(4) . . . . ?
S3 P3 C33 C38 -28.0(5) . . . . ?
S4 P4 C26 Y1 26.19(19) . . . . ?
S4 P4 C26 P3 -67.2(3) . . . . ?
S4 P4 C39 C40 20.7(5) . . . . ?
S4 P4 C39 C44 -159.5(4) . . . . ?
S4 P4 C45 C46 -148.9(4) . . . . ?
S4 P4 C45 C50 31.3(4) . . . . ?
P1 C2 C3 C4 178.1(4) . . . . ?
P1 C2 C7 C6 -178.0(4) . . . . ?
P1 C8 C9 C10 -178.5(4) . . . . ?
P1 C8 C13 C12 177.7(4) . . . . ?
P2 C14 C15 C16 -174.0(4) . . . . ?
P2 C14 C19 C18 174.5(5) . . . . ?
P2 C20 C21 C22 -177.3(4) . . . . ?
P2 C20 C25 C24 177.6(4) . . . . ?
P3 C27 C28 C29 -179.7(4) . . . . ?
P3 C27 C32 C31 179.6(4) . . . . ?
P3 C33 C34 C35 -178.0(4) . . . . ?
P3 C33 C38 C37 178.2(4) . . . . ?
P4 C39 C40 C41 179.8(4) . . . . ?
P4 C39 C44 C43 179.3(4) . . . . ?
P4 C45 C46 C47 177.7(5) . . . . ?
P4 C45 C50 C49 -179.2(4) . . . . ?
O1 C51 C52 C53 -21.5(8) . . . . ?
C1 P1 C2 C3 -176.5(4) . . . . ?
C1 P1 C2 C7 0.9(5) . . . . ?
C1 P1 C8 C9 74.9(5) . . . . ?
C1 P1 C8 C13 -101.6(5) . . . . ?
C1 P2 C14 C15 73.3(5) . . . . ?
C1 P2 C14 C19 -99.6(5) . . . . ?
C1 P2 C20 C21 -156.3(4) . . . . ?
C1 P2 C20 C25 27.8(5) . . . . ?
C2 P1 C1 Y1 -128.8(2) . . . . ?
C2 P1 C1 P2 83.7(6) . . . . ?
C2 P1 C8 C9 -49.2(5) . . . . ?
C2 P1 C8 C13 134.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C7 C2 C3 C4 0.7(8) . . . . ?
C8 P1 C1 Y1 114.8(2) . . . . ?
C8 P1 C1 P2 -32.7(7) . . . . ?
C8 P1 C2 C3 -51.0(5) . . . . ?
C8 P1 C2 C7 126.3(4) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C11 C12 C13 C8 0.6(9) . . . . ?
C13 C8 C9 C10 -1.9(8) . . . . ?
C14 P2 C1 Y1 133.5(2) . . . . ?
C14 P2 C1 P1 -79.0(6) . . . . ?
C14 P2 C20 C21 -32.3(5) . . . . ?
C14 P2 C20 C25 151.7(4) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C14 C19 C18 1.5(10) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C17 C18 C19 C14 -0.7(11) . . . . ?
C19 C14 C15 C16 -0.9(9) . . . . ?
C20 P2 C1 Y1 -107.8(2) . . . . ?
C20 P2 C1 P1 39.7(7) . . . . ?
C20 P2 C14 C15 -51.7(5) . . . . ?
C20 P2 C14 C19 135.4(5) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C20 C25 C24 1.5(7) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C20 -0.6(8) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C26 P3 C27 C28 -160.3(4) . . . . ?
C26 P3 C27 C32 19.4(5) . . . . ?
C26 P3 C33 C34 -84.8(5) . . . . ?
C26 P3 C33 C38 97.3(5) . . . . ?
C26 P4 C39 C40 -103.7(5) . . . . ?
C26 P4 C39 C44 76.2(5) . . . . ?
C26 P4 C45 C46 -29.6(5) . . . . ?
C26 P4 C45 C50 150.6(4) . . . . ?
C27 P3 C26 Y1 107.68(19) . . . . ?
C27 P3 C26 P4 -158.7(3) . . . . ?
C27 P3 C33 C34 33.0(5) . . . . ?
C27 P3 C33 C38 -144.9(4) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C27 C32 C31 -0.8(7) . . . . ?
C28 C29 C30 C31 0.2(9) . . . . ?
C29 C30 C31 C32 -0.3(9) . . . . ?
C30 C31 C32 C27 0.7(8) . . . . ?
C32 C27 C28 C29 0.6(7) . . . . ?
C33 P3 C26 Y1 -136.6(2) . . . . ?
C33 P3 C26 P4 -43.0(4) . . . . ?
C33 P3 C27 C28 78.0(4) . . . . ?
C33 P3 C27 C32 -102.4(4) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C33 C38 C37 0.3(9) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C35 C36 C37 C38 0.8(9) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C38 C33 C34 C35 -0.1(8) . . . . ?
C39 P4 C26 Y1 149.2(2) . . . . ?
C39 P4 C26 P3 55.9(4) . . . . ?
C39 P4 C45 C46 94.6(5) . . . . ?
C39 P4 C45 C50 -85.3(4) . . . . ?
C39 C40 C41 C42 1.6(9) . . . . ?
C40 C39 C44 C43 -0.8(8) . . . . ?
C40 C41 C42 C43 -2.2(9) . . . . ?
C41 C42 C43 C44 1.3(9) . . . . ?
C42 C43 C44 C39 0.3(9) . . . . ?
C44 C39 C40 C41 -0.1(8) . . . . ?
C45 P4 C26 Y1 -94.6(2) . . . . ?
C45 P4 C26 P3 172.0(3) . . . . ?
C45 P4 C39 C40 140.5(5) . . . . ?
C45 P4 C39 C44 -39.7(5) . . . . ?
C45 C46 C47 C48 2.1(10) . . . . ?
C46 C45 C50 C49 0.9(8) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C48 C49 C50 C45 0.9(9) . . . . ?
C50 C45 C46 C47 -2.4(9) . . . . ?
C51 O1 C54 C53 1.6(7) . . . . ?
C51 C52 C53 C54 22.7(9) . . . . ?
C52 C53 C54 O1 -15.4(8) . . . . ?
C54 O1 C51 C52 12.3(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0162 26.9778 0.0202 -0.0075 0.0295 -0.9989
4.0192 2.0184 26.9761 0.9868 0.0646 0.1583
13.9983 11.0197 3.9574 0.5659 -0.8263 0.1807
-12.9909 -16.0135 2.0375 -0.3834 0.9115 0.0057
-11.9812 -11.0056 19.0264 0.2265 0.9772 -0.0467
11.9812 11.0056 -19.0264 -0.2265 -0.9772 0.0467
-6.0108 -12.0160 -22.9713 -0.9816 0.2223 0.0577
8.0178 -25.9767 2.9784 0.1115 -0.0105 0.9806
