data_dwj1902
_audit_creation_date              2016-11-18
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.11.07 svn.r3349 for OlexSys, GUI svn.r3563)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C52 H156 N8 O79 S26 Y16'
_chemical_formula_sum             'C52 H156 N8 O79 S26 Y16'
_chemical_formula_weight          4413.96
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
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'
 'N' 'N' 0.0061 0.0033 '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'
 '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'

_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.
;
_space_group_crystal_system       'tetragonal'
_space_group_IT_number            118
_space_group_name_H-M_alt         'P -4 n 2'
_space_group_name_Hall            'P -4 -2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 'x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                    21.6421(17)
_cell_length_b                    21.6421(17)
_cell_length_c                    19.6862(17)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      9220.6(17)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     6706
_cell_measurement_temperature     173(2)
_cell_measurement_theta_max       18.49
_cell_measurement_theta_min       2.46
_shelx_estimated_absorpt_T_max    0.675
_shelx_estimated_absorpt_T_min    0.464
_exptl_absorpt_coefficient_mu     5.337
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_correction_T_min   0.5973
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     1.590
_exptl_crystal_density_meas       0.17
_exptl_crystal_density_method     ?
_exptl_crystal_description        cut-block
_exptl_crystal_F_000              4392
_exptl_crystal_size_max           0.17
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.08
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.2074
_diffrn_reflns_av_unetI/netI      0.1077
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_number             107920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full         24.999
_diffrn_reflns_theta_max          24.999
_diffrn_reflns_theta_min          1.331
_diffrn_ambient_temperature       173.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type   'Bruker P4'
_diffrn_measurement_method        'ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.864
_reflns_Friedel_fraction_full     0.999
_reflns_Friedel_fraction_max      0.999
_reflns_number_gt                 4808
_reflns_number_total              8153
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_collection        'Bruker APEX2'
_computing_data_reduction         'Bruker SAINT'
_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)'
_refine_diff_density_max          0.943
_refine_diff_density_min          -0.765
_refine_diff_density_rms          0.169
_refine_ls_abs_structure_details
;
 Flack x determined using 1585 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.055(10)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.019
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      430
_refine_ls_number_reflns          8153
_refine_ls_number_restraints      910
_refine_ls_R_factor_all           0.1448
_refine_ls_R_factor_gt            0.0780
_refine_ls_restrained_S_all       1.025
_refine_ls_shift/su_max           0.006
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+77.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1947
_refine_ls_wR_factor_ref          0.2375
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S1-C1 = S1-C2 = S2-C3 = S2-C4 = S3-C5 = S3-C6
 1.809 with sigma of 0.02
 S4-C7 = S4-C8 = S4-C8A
 1.809 with sigma of 0.02
 C7-C8 = C7-C8A
 2.75 with sigma of 0.02
 O19-C8 = O19-C8A
 2.65 with sigma of 0.02
 C20-C0AA
 2.8 with sigma of 0.001
 C16-C9
 2.82 with sigma of 0.00001
 Y5-O18B \\sim Y5-O18A
 with sigma of 0.001
 S5-O18B \\sim S6-O18A
 with sigma of 0.001
 S6-O18A \\sim O18B-S5
 with sigma of 0.001
 S6-C16 \\sim S5-C16 \\sim S6-C9 \\sim S5-C9
 with sigma of 0.0001
 S1-O15 \\sim S2-O16 \\sim S3AA-O20 \\sim S4-O19 \\sim S6-O18A \\sim S5-O18B
\\sim S3-O17 \\sim S0AA-O21
 with sigma of 0.0001
 C4-C3 \\sim C6-C5 \\sim C0AA-C20 \\sim C1-C2 \\sim C1AA-C14 \\sim C9-C16
 with sigma of 0.0001
 S3-C5 \\sim S3-C6 \\sim S3AA-C14 \\sim S3AA-C1AA \\sim S4-C8 \\sim S4-C7 \\sim
S4-C8A \\sim S5-C9 \\sim S6-C9
 \\sim S6-C16 \\sim S5-C16 \\sim S1-C2 \\sim S1-C1 \\sim S0AA-C20 \\sim
S0AA-C0AA \\sim S2-C3 \\sim S2-C4
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O18B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O20) \\sim Ueq, Uanis(S3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(S0AA) \\sim Ueq, Uanis(C20) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C20) \\sim Ueq, Uanis(S0AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(S3AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S3, O17, C6, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19, C8, S4, C7, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O21, S0AA, C20, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5, O18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18B, S6, C16, C9, S5, Y5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 S5, O18B, C9, C16, S6, O18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 O20, S3AA, C1AA, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Y3, Y1, O3, O2, O1, O10, O12, O13, O9, N2, N1, Y2, O14, O11, O6, O5, O4, Y4,
 Y5, O8, O21, O16, O7, O15, O17, O19, O20, O18A, O18B, O23, S0AA, S2, S1, S3,
 S4, S3AA, S6, S5, C0AA, C20, C3, C4, C1, C2, C5, C6, C7, C8, C8A, C1AA, C14,
 C9, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O23(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) S5(0.25) O18B(0.25) C9(0.5) H9BD(0.25) H9BE(0.25)
 H9BF(0.25) H9AA(0.25) H9AB(0.25) H9AC(0.25) C16(0.5) H16D(0.25) H16E(0.25)
 H16F(0.25) H16A(0.25) H16B(0.25) H16C(0.25) S6(0.25) O18A(0.25)
 Fixed X: C0AA(0.279869) C20(0.36357) S5(0.34375) O18B(0.30419) C9(0.425449)
 C16(0.31341) S6(0.351701) O18A(0.311251) C1AA(0.04563) C14(0.00762)
 Fixed Y: C0AA(0.522361) C20(0.621191) S5(0.87893) O18B(0.823091) C9(0.87187)
 C16(0.912809) S6(0.842381) O18A(0.809429) C1AA(0.91383) C14(0.79848)
 Fixed Z: C0AA(0.482659) C20(0.498409) S5(0.8331) O18B(0.82789) C9(0.85309)
 C16(0.91074) S6(0.883141) O18A(0.83418) C1AA(0.58006) C14(0.528181)
6.a Riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C0AA(H0AA,H0AB,H0AC), C20(H20A,H20B,
 H20C), C1AA(H1AA,H1AB,H1AC), C14(H14A,H14B,H14C)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9BD,H9BE,H9BF), C9(H9AA,H9AB,
 H9AC), C16(H16D,H16E,H16F), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
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 0.05550(10) 0.44441(10) 0.66372(8) 0.0312(4) Uani 1 1 d . U . . .
 Y2 Y 0.08996(7) 0.58996(7) 0.750000 0.0338(6) Uani 1 2 d S TU P . .
 Y3 Y 0.18556(11) 0.67221(11) 0.62542(11) 0.0511(6) Uani 1 1 d . U . . .
 Y4 Y 0.09921(11) 0.75936(9) 0.74110(14) 0.0546(6) Uani 1 1 d . U . . .
 Y5 Y 0.26134(9) 0.76134(9) 0.750000 0.0808(11) Uani 1 2 d DS TU P . .
 S1 S 0.13303(17) 0.61096(12) 0.46930(14) 0.072(2) Uani 1 1 d D U . . .
 S2 S 0.26033(16) 0.75346(11) 0.49284(13) 0.0762(19) Uani 1 1 d D U . . .
 S3 S -0.05806(12) 0.80336(13) 0.73560(16) 0.080(2) Uani 1 1 d D U . . .
 S4 S 0.09648(11) 0.92215(13) 0.75049(16) 0.114(3) Uani 1 1 d D U . . .
 O1 O 0.000000 0.500000 0.750000 0.0300(19) Uani 1 4 d S TU P . .
 O2 O 0.0500(6) 0.5480(6) 0.6410(5) 0.0344(17) Uani 1 1 d . U . . .
 O3 O 0.0206(5) 0.3810(5) 0.7494(9) 0.036(2) Uani 1 1 d . U . . .
 O4 O 0.1822(5) 0.6822(5) 0.750000 0.0513(17) Uani 1 2 d S TU P A .
 O5 O 0.0836(7) 0.6768(7) 0.6707(8) 0.0450(17) Uani 1 1 d . U . . .
 O6 O 0.1812(7) 0.5811(7) 0.6792(8) 0.047(2) Uani 1 1 d . U . . .
 O7 O 0.1846(8) 0.7773(8) 0.6684(10) 0.0676(19) Uani 1 1 d . U . . .
 O8 O 0.2810(8) 0.6765(8) 0.6791(9) 0.067(3) Uani 1 1 d . U . . .
 O9 O 0.1577(7) 0.4713(8) 0.5998(9) 0.050(3) Uani 1 1 d . U . . .
 O10 O 0.1488(6) 0.3788(6) 0.6451(7) 0.049(3) Uani 1 1 d . U . . .
 O11 O 0.2289(8) 0.3988(8) 0.5816(11) 0.080(6) Uani 1 1 d . U . . .
 O12 O 0.0499(7) 0.4194(7) 0.5397(7) 0.052(3) Uani 1 1 d . U . . .
 O13 O 0.0336(8) 0.3417(7) 0.6051(8) 0.051(3) Uani 1 1 d . U . . .
 O14 O 0.0391(9) 0.3303(8) 0.4953(9) 0.072(5) Uani 1 1 d . U . . .
 O15 O 0.1185(5) 0.6252(5) 0.54131(17) 0.060(3) Uani 1 1 d D U . . .
 O16 O 0.20216(18) 0.7372(5) 0.5286(3) 0.071(3) Uani 1 1 d D U . . .
 O17 O -0.0123(2) 0.7558(2) 0.7563(6) 0.076(4) Uani 1 1 d D U . . .
 O19 O 0.0832(6) 0.86141(17) 0.7823(4) 0.119(5) Uani 1 1 d D U . . .
 O20 O 0.0600(7) 0.8156(5) 0.64802(17) 0.091(4) Uani 1 1 d D U . . .
 O21 O 0.25161(18) 0.6177(2) 0.5492(8) 0.073(3) Uani 1 1 d D U . . .
 O23 O 0.2455(19) 0.8770(17) 0.744(3) 0.109(10) Uani 0.5 1 d . U . A 3
 N1 N 0.1784(9) 0.4147(9) 0.6075(10) 0.052(3) Uani 1 1 d . U . . .
 N2 N 0.0404(9) 0.3635(9) 0.5456(10) 0.053(3) Uani 1 1 d . U . . .
 C1 C 0.0917(3) 0.66808(13) 0.4191(3) 0.096(8) Uani 1 1 d D U . . .
 H1A H 0.099631 0.660866 0.370747 0.143 Uiso 1 1 calc R . . . .
 H1B H 0.047272 0.664594 0.428003 0.143 Uiso 1 1 calc R . . . .
 H1C H 0.105876 0.709574 0.431524 0.143 Uiso 1 1 calc R . . . .
 C2 C 0.0881(3) 0.54156(11) 0.4531(5) 0.097(9) Uani 1 1 d D U . . .
 H2A H 0.094551 0.528146 0.406121 0.146 Uiso 1 1 calc R . . . .
 H2B H 0.101249 0.508749 0.484220 0.146 Uiso 1 1 calc R . . . .
 H2C H 0.044126 0.550373 0.460327 0.146 Uiso 1 1 calc R . . . .
 C3 C 0.2554(12) 0.83676(10) 0.4823(3) 0.094(9) Uani 1 1 d D U . . .
 H3A H 0.292400 0.851721 0.458810 0.141 Uiso 1 1 calc R . . . .
 H3B H 0.218674 0.846969 0.455367 0.141 Uiso 1 1 calc R . . . .
 H3C H 0.252377 0.856489 0.526964 0.141 Uiso 1 1 calc R . . . .
 C4 C 0.2495(8) 0.72651(17) 0.40620(15) 0.078(8) Uani 1 1 d D U . . .
 H4A H 0.286473 0.735829 0.379401 0.117 Uiso 1 1 calc R . . . .
 H4B H 0.242375 0.681790 0.406397 0.117 Uiso 1 1 calc R . . . .
 H4C H 0.213691 0.747394 0.386089 0.117 Uiso 1 1 calc R . . . .
 C5 C -0.12662(16) 0.75688(18) 0.7202(3) 0.094(8) Uani 1 1 d D U . . .
 H5A H -0.160684 0.783752 0.705977 0.142 Uiso 1 1 calc R . . . .
 H5B H -0.117987 0.726654 0.684416 0.142 Uiso 1 1 calc R . . . .
 H5C H -0.138162 0.735191 0.762059 0.142 Uiso 1 1 calc R . . . .
 C6 C -0.0790(3) 0.84391(19) 0.81312(16) 0.093(8) Uani 1 1 d D U . . .
 H6A H -0.109347 0.876134 0.802605 0.139 Uiso 1 1 calc R . . . .
 H6B H -0.096914 0.814603 0.845567 0.139 Uiso 1 1 calc R . . . .
 H6C H -0.042057 0.862849 0.832981 0.139 Uiso 1 1 calc R . . . .
 C7 C 0.1225(5) 0.9684(3) 0.8220(2) 0.111(9) Uani 1 1 d D U . . .
 H7A H 0.132641 1.010198 0.806351 0.166 Uiso 1 1 calc R . . . .
 H7B H 0.089548 0.970706 0.856143 0.166 Uiso 1 1 calc R . . . .
 H7C H 0.159216 0.949398 0.842228 0.166 Uiso 1 1 calc R . . . .
 C8 C 0.02235(17) 0.9594(3) 0.7361(10) 0.131(7) Uani 0.5 1 d D U . B -1
 H8A H 0.006187 0.969806 0.781166 0.197 Uiso 0.5 1 d R . . B -1
 H8B H 0.028077 0.997356 0.709686 0.197 Uiso 0.5 1 d R . . B -1
 H8C H -0.006953 0.932306 0.712616 0.197 Uiso 0.5 1 d R . . B -1
 C8A C 0.16922(17) 0.9167(15) 0.7047(3) 0.15(2) Uani 0.5 1 d D U . B 2
 H8AA H 0.164187 0.932597 0.658381 0.223 Uiso 0.5 1 d R . . B 2
 H8AB H 0.200937 0.940817 0.728351 0.223 Uiso 0.5 1 d R . . B 2
 H8AC H 0.181817 0.873237 0.702861 0.223 Uiso 0.5 1 d R . . B 2
 S0AA S 0.30681(10) 0.57707(9) 0.54617(4) 0.123(3) Uani 1 1 d D U . . .
 S3AA S 0.07023(7) 0.83359(3) 0.57613(14) 0.134(4) Uani 1 1 d D U . . .
 C0AA C 0.279869 0.522361 0.482659 0.171(14) Uani 1 1 d D U . . .
 H0AA H 0.235060 0.528800 0.481420 0.257 Uiso 1 1 d R . . . .
 H0AB H 0.288650 0.479300 0.494620 0.257 Uiso 1 1 d R . . . .
 H0AC H 0.297470 0.531560 0.437920 0.257 Uiso 1 1 d R . . . .
 C20 C 0.363570 0.621191 0.498409 0.156(12) Uani 1 1 d D U . . .
 H20A H 0.346420 0.651140 0.466180 0.234 Uiso 1 1 d R . . . .
 H20B H 0.392260 0.642210 0.529220 0.234 Uiso 1 1 d R . . . .
 H20C H 0.385630 0.588810 0.473450 0.234 Uiso 1 1 d R . . . .
 S5 S 0.343750 0.878930 0.833100 0.099(6) Uani 0.25 1 d D U . A 2
 O18B O 0.304190 0.823091 0.827890 0.094(6) Uani 0.25 1 d D U . A 2
 C9 C 0.425449 0.871870 0.853090 0.095(9) Uani 0.5 1 d D U . . .
 H9BD H 0.444248 0.913047 0.854462 0.143 Uiso 0.25 1 calc R . . A 2
 H9BE H 0.430262 0.851852 0.897429 0.143 Uiso 0.25 1 calc R . . A 2
 H9BF H 0.445882 0.846905 0.818157 0.143 Uiso 0.25 1 calc R . . A 2
 H9AA H 0.447074 0.892383 0.890566 0.143 Uiso 0.25 1 calc R . . A 1
 H9AB H 0.450661 0.837548 0.836171 0.143 Uiso 0.25 1 calc R . . A 1
 H9AC H 0.418370 0.901576 0.816334 0.143 Uiso 0.25 1 calc R . . A 1
 C16 C 0.313410 0.912809 0.910740 0.121(8) Uani 0.5 1 d D U . . .
 H16D H 0.335770 0.951098 0.920844 0.182 Uiso 0.25 1 calc R . . A 2
 H16E H 0.269384 0.921952 0.904862 0.182 Uiso 0.25 1 calc R . . A 2
 H16F H 0.318720 0.883641 0.948367 0.182 Uiso 0.25 1 calc R . . A 2
 H16A H 0.339935 0.934746 0.943085 0.182 Uiso 0.25 1 calc R . . A 1
 H16B H 0.305512 0.939303 0.871313 0.182 Uiso 0.25 1 calc R . . A 1
 H16C H 0.274142 0.902344 0.932699 0.182 Uiso 0.25 1 calc R . . A 1
 S6 S 0.351701 0.842381 0.883141 0.097(6) Uani 0.25 1 d D U . A 1
 O18A O 0.311251 0.809429 0.834180 0.094(7) Uani 0.25 1 d D U . A 1
 C1AA C 0.045630 0.913830 0.580060 0.136(10) Uani 1 1 d D U . . .
 H1AA H 0.000760 0.919440 0.577320 0.203 Uiso 1 1 d R . . . .
 H1AB H 0.061590 0.935810 0.619890 0.203 Uiso 1 1 d R . . . .
 H1AC H 0.065010 0.930360 0.538900 0.203 Uiso 1 1 d R . . . .
 C14 C 0.007620 0.798480 0.528181 0.190(15) Uani 1 1 d D U . . .
 H14A H 0.028960 0.783790 0.487340 0.285 Uiso 1 1 d R . . . .
 H14B H -0.022760 0.830020 0.515490 0.285 Uiso 1 1 d R . . . .
 H14C H -0.013500 0.763770 0.550180 0.285 Uiso 1 1 d R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Y1 3.397(3) 8_556 ?
 Y1 O1 2.4032(15) . ?
 Y1 O2 2.332(14) 2_565 ?
 Y1 O2 2.290(14) . ?
 Y1 O3 2.321(15) 8_556 ?
 Y1 O3 2.302(14) . ?
 Y1 O9 2.610(16) . ?
 Y1 O10 2.495(13) . ?
 Y1 O12 2.504(14) . ?
 Y1 O13 2.549(15) . ?
 Y1 N1 2.952(19) . ?
 Y1 N2 2.929(18) . ?
 Y2 O1 2.753(2) . ?
 Y2 O2 2.485(11) . ?
 Y2 O2 2.485(11) 7_456 ?
 Y2 O3 2.475(11) 8_556 ?
 Y2 O3 2.475(11) 2_565 ?
 Y2 O4 2.823(17) . ?
 Y2 O5 2.448(14) 7_456 ?
 Y2 O5 2.448(14) . ?
 Y2 O6 2.424(15) . ?
 Y2 O6 2.424(15) 7_456 ?
 Y3 Y4 3.457(4) 7_456 ?
 Y3 Y4 3.498(4) . ?
 Y3 Y5 3.525(3) . ?
 Y3 O4 2.463(2) . ?
 Y3 O5 2.382(16) . ?
 Y3 O6 2.241(16) . ?
 Y3 O7 2.426(18) . ?
 Y3 O8 2.322(18) . ?
 Y3 O15 2.425(9) . ?
 Y3 O16 2.396(7) . ?
 Y3 O21 2.384(10) . ?
 Y4 Y5 3.513(3) . ?
 Y4 O4 2.459(2) . ?
 Y4 O5 2.287(15) . ?
 Y4 O6 2.340(15) 7_456 ?
 Y4 O7 2.369(18) . ?
 Y4 O8 2.341(17) 7_456 ?
 Y4 O17 2.434(6) . ?
 Y4 O19 2.378(6) . ?
 Y4 O20 2.358(9) . ?
 Y5 O4 2.423(17) . ?
 Y5 O7 2.337(19) . ?
 Y5 O7 2.337(19) 7_456 ?
 Y5 O8 2.346(19) . ?
 Y5 O8 2.346(19) 7_456 ?
 Y5 O23 2.53(4) . ?
 Y5 O23 2.53(4) 7_456 ?
 Y5 O18B 2.235(2) 7_456 ?
 Y5 O18B 2.235(2) . ?
 Y5 O18A 2.2353(19) 7_456 ?
 Y5 O18A 2.2352(19) . ?
 S1 O15 1.48457(18) . ?
 S1 C1 1.81792(16) . ?
 S1 C2 1.81792(18) . ?
 S2 O16 1.48457(16) . ?
 S2 C3 1.8179(2) . ?
 S2 C4 1.81792(18) . ?
 S3 O17 1.48457(16) . ?
 S3 C5 1.81792(17) . ?
 S3 C6 1.81792(18) . ?
 S4 O19 1.48457(15) . ?
 S4 C7 1.81792(16) . ?
 S4 C8 1.81792(19) . ?
 S4 C8A 1.8179(2) . ?
 O9 N1 1.31(2) . ?
 O10 N1 1.25(2) . ?
 O11 N1 1.25(2) . ?
 O12 N2 1.23(2) . ?
 O13 N2 1.27(3) . ?
 O14 N2 1.22(2) . ?
 O20 S3AA 1.48457(18) . ?
 O21 S0AA 1.48457(17) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9796 . ?
 C8 H8C 0.9797 . ?
 C8A H8AA 0.9804 . ?
 C8A H8AB 0.9800 . ?
 C8A H8AC 0.9802 . ?
 S0AA C0AA 1.81792(16) . ?
 S0AA C20 1.81792(16) . ?
 S3AA C1AA 1.81792(17) . ?
 S3AA C14 1.81792(17) . ?
 C0AA H0AA 0.9800 . ?
 C0AA H0AB 0.9798 . ?
 C0AA H0AC 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 S5 O18B 1.48458(11) . ?
 S5 C9 1.81784(13) . ?
 S5 C16 1.81793(14) . ?
 C9 H9BD 0.9800 . ?
 C9 H9BE 0.9800 . ?
 C9 H9BF 0.9800 . ?
 C9 H9AA 0.9800 . ?
 C9 H9AB 0.9800 . ?
 C9 H9AC 0.9800 . ?
 C9 S6 1.81789(12) . ?
 C16 H16D 0.9800 . ?
 C16 H16E 0.9800 . ?
 C16 H16F 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C16 S6 1.81803(13) . ?
 S6 O18A 1.48457(8) . ?
 C1AA H1AA 0.9801 . ?
 C1AA H1AB 0.9800 . ?
 C1AA H1AC 0.9800 . ?
 C14 H14A 0.9802 . ?
 C14 H14B 0.9801 . ?
 C14 H14C 0.9802 . ?

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
 O1 Y1 Y1 45.02(4) . 8_556 ?
 O1 Y1 O9 130.8(4) . . ?
 O1 Y1 O10 142.5(3) . . ?
 O1 Y1 O12 140.6(4) . . ?
 O1 Y1 O13 131.6(4) . . ?
 O1 Y1 N1 145.5(4) . . ?
 O1 Y1 N2 143.6(4) . . ?
 O2 Y1 Y1 101.2(3) . 8_556 ?
 O2 Y1 Y1 101.1(3) 2_565 8_556 ?
 O2 Y1 O1 67.8(3) . . ?
 O2 Y1 O1 67.1(3) 2_565 . ?
 O2 Y1 O2 81.0(4) . 2_565 ?
 O2 Y1 O3 135.2(4) . . ?
 O2 Y1 O3 81.7(4) . 8_556 ?
 O2 Y1 O9 74.4(5) . . ?
 O2 Y1 O9 136.2(5) 2_565 . ?
 O2 Y1 O10 143.5(5) 2_565 . ?
 O2 Y1 O10 124.8(5) . . ?
 O2 Y1 O12 91.1(4) . . ?
 O2 Y1 O12 77.3(4) 2_565 . ?
 O2 Y1 O13 78.0(5) 2_565 . ?
 O2 Y1 O13 139.1(5) . . ?
 O2 Y1 N1 100.8(5) . . ?
 O2 Y1 N1 145.6(5) 2_565 . ?
 O2 Y1 N2 115.1(5) . . ?
 O2 Y1 N2 77.3(5) 2_565 . ?
 O3 Y1 Y1 42.5(3) 8_556 8_556 ?
 O3 Y1 Y1 42.9(4) . 8_556 ?
 O3 Y1 O1 67.5(3) . . ?
 O3 Y1 O1 67.2(3) 8_556 . ?
 O3 Y1 O2 134.3(4) 8_556 2_565 ?
 O3 Y1 O2 82.0(4) . 2_565 ?
 O3 Y1 O3 81.3(4) . 8_556 ?
 O3 Y1 O9 77.4(5) 8_556 . ?
 O3 Y1 O9 139.8(5) . . ?
 O3 Y1 O10 79.3(4) 8_556 . ?
 O3 Y1 O10 91.9(4) . . ?
 O3 Y1 O12 124.7(5) . . ?
 O3 Y1 O12 144.9(5) 8_556 . ?
 O3 Y1 O13 136.7(5) 8_556 . ?
 O3 Y1 O13 75.6(5) . . ?
 O3 Y1 N1 116.1(5) . . ?
 O3 Y1 N1 79.3(5) 8_556 . ?
 O3 Y1 N2 147.8(5) 8_556 . ?
 O3 Y1 N2 100.9(6) . . ?
 O9 Y1 Y1 118.8(4) . 8_556 ?
 O9 Y1 N1 26.4(5) . . ?
 O9 Y1 N2 81.1(6) . . ?
 O10 Y1 Y1 98.4(3) . 8_556 ?
 O10 Y1 O9 51.0(5) . . ?
 O10 Y1 O12 76.9(5) . . ?
 O10 Y1 O13 65.6(5) . . ?
 O10 Y1 N1 24.8(5) . . ?
 O10 Y1 N2 68.5(5) . . ?
 O12 Y1 Y1 167.2(4) . 8_556 ?
 O12 Y1 O9 67.6(5) . . ?
 O12 Y1 O13 50.3(5) . . ?
 O12 Y1 N1 68.4(5) . . ?
 O12 Y1 N2 24.7(5) . . ?
 O13 Y1 Y1 117.0(4) . 8_556 ?
 O13 Y1 O9 97.6(4) . . ?
 O13 Y1 N1 78.9(5) . . ?
 O13 Y1 N2 25.6(5) . . ?
 N1 Y1 Y1 112.0(4) . 8_556 ?
 N2 Y1 Y1 142.6(4) . 8_556 ?
 N2 Y1 N1 70.9(5) . . ?
 Y1 Y2 Y1 82.26(8) 2_565 8_556 ?
 O1 Y2 Y1 41.13(4) . 8_556 ?
 O1 Y2 Y1 41.13(4) . 2_565 ?
 O1 Y2 O4 180.0 . . ?
 O2 Y2 Y1 90.9(3) . 8_556 ?
 O2 Y2 Y1 39.1(3) 7_456 8_556 ?
 O2 Y2 Y1 39.1(3) . 2_565 ?
 O2 Y2 Y1 90.9(3) 7_456 2_565 ?
 O2 Y2 O1 59.7(2) . . ?
 O2 Y2 O1 59.7(2) 7_456 . ?
 O2 Y2 O2 119.4(5) 7_456 . ?
 O2 Y2 O4 120.3(2) . . ?
 O2 Y2 O4 120.3(2) 7_456 . ?
 O3 Y2 Y1 91.4(3) 8_556 2_565 ?
 O3 Y2 Y1 91.4(3) 2_565 8_556 ?
 O3 Y2 Y1 38.4(3) 8_556 8_556 ?
 O3 Y2 Y1 38.4(3) 2_565 2_565 ?
 O3 Y2 O1 59.7(2) 2_565 . ?
 O3 Y2 O1 59.7(2) 8_556 . ?
 O3 Y2 O2 75.6(5) 8_556 7_456 ?
 O3 Y2 O2 74.9(5) 2_565 7_456 ?
 O3 Y2 O2 75.6(5) 2_565 . ?
 O3 Y2 O2 74.9(5) 8_556 . ?
 O3 Y2 O3 119.4(5) 8_556 2_565 ?
 O3 Y2 O4 120.3(2) 2_565 . ?
 O3 Y2 O4 120.3(2) 8_556 . ?
 O4 Y2 Y1 138.87(4) . 8_556 ?
 O4 Y2 Y1 138.87(4) . 2_565 ?
 O5 Y2 Y1 79.1(4) . 2_565 ?
 O5 Y2 Y1 79.1(4) 7_456 8_556 ?
 O5 Y2 Y1 161.2(4) 7_456 2_565 ?
 O5 Y2 Y1 161.2(4) . 8_556 ?
 O5 Y2 O1 120.2(4) 7_456 . ?
 O5 Y2 O1 120.2(4) . . ?
 O5 Y2 O2 73.1(5) 7_456 7_456 ?
 O5 Y2 O2 142.9(5) . 7_456 ?
 O5 Y2 O2 73.1(5) . . ?
 O5 Y2 O2 142.9(5) 7_456 . ?
 O5 Y2 O3 75.4(5) 7_456 8_556 ?
 O5 Y2 O3 139.5(5) 7_456 2_565 ?
 O5 Y2 O3 75.4(5) . 2_565 ?
 O5 Y2 O3 139.5(5) . 8_556 ?
 O5 Y2 O4 59.8(4) . . ?
 O5 Y2 O4 59.8(4) 7_456 . ?
 O5 Y2 O5 119.6(7) . 7_456 ?
 O6 Y2 Y1 114.7(4) 7_456 8_556 ?
 O6 Y2 Y1 111.4(4) 7_456 2_565 ?
 O6 Y2 Y1 114.7(4) . 2_565 ?
 O6 Y2 Y1 111.4(4) . 8_556 ?
 O6 Y2 O1 121.3(4) 7_456 . ?
 O6 Y2 O1 121.3(4) . . ?
 O6 Y2 O2 140.0(5) 7_456 . ?
 O6 Y2 O2 140.0(5) . 7_456 ?
 O6 Y2 O2 76.0(5) . . ?
 O6 Y2 O2 76.0(5) 7_456 7_456 ?
 O6 Y2 O3 73.7(5) 7_456 2_565 ?
 O6 Y2 O3 143.6(5) 7_456 8_556 ?
 O6 Y2 O3 143.6(5) . 2_565 ?
 O6 Y2 O3 73.7(5) . 8_556 ?
 O6 Y2 O4 58.7(4) 7_456 . ?
 O6 Y2 O4 58.7(4) . . ?
 O6 Y2 O5 74.7(4) 7_456 . ?
 O6 Y2 O5 74.9(4) 7_456 7_456 ?
 O6 Y2 O5 74.7(4) . 7_456 ?
 O6 Y2 O5 74.9(4) . . ?
 O6 Y2 O6 117.4(7) 7_456 . ?
 Y4 Y3 Y2 61.66(5) . . ?
 Y4 Y3 Y2 62.02(5) 7_456 . ?
 Y4 Y3 Y4 89.91(7) 7_456 . ?
 Y4 Y3 Y5 60.41(6) 7_456 . ?
 Y4 Y3 Y5 60.04(6) . . ?
 Y5 Y3 Y2 93.60(6) . . ?
 O4 Y3 Y2 50.2(4) . . ?
 O4 Y3 Y4 44.66(6) . . ?
 O4 Y3 Y4 45.33(6) . 7_456 ?
 O4 Y3 Y5 43.4(4) . . ?
 O5 Y3 Y2 41.2(4) . . ?
 O5 Y3 Y4 99.4(4) . 7_456 ?
 O5 Y3 Y4 40.5(4) . . ?
 O5 Y3 Y5 98.5(4) . . ?
 O5 Y3 O4 66.2(5) . . ?
 O5 Y3 O7 79.8(5) . . ?
 O5 Y3 O15 73.6(4) . . ?
 O5 Y3 O16 114.3(4) . . ?
 O5 Y3 O21 144.2(4) . . ?
 O6 Y3 Y2 39.9(4) . . ?
 O6 Y3 Y4 42.1(4) . 7_456 ?
 O6 Y3 Y4 98.3(4) . . ?
 O6 Y3 Y5 99.9(4) . . ?
 O6 Y3 O4 66.8(5) . . ?
 O6 Y3 O5 79.7(4) . . ?
 O6 Y3 O7 131.3(6) . . ?
 O6 Y3 O8 81.8(6) . . ?
 O6 Y3 O15 85.9(5) . . ?
 O6 Y3 O16 154.0(5) . . ?
 O6 Y3 O21 83.5(5) . . ?
 O7 Y3 Y2 102.5(4) . . ?
 O7 Y3 Y4 99.6(5) . 7_456 ?
 O7 Y3 Y4 42.5(4) . . ?
 O7 Y3 Y5 41.3(5) . . ?
 O7 Y3 O4 64.6(5) . . ?
 O8 Y3 Y2 102.5(4) . . ?
 O8 Y3 Y4 99.1(5) . . ?
 O8 Y3 Y4 42.4(4) . 7_456 ?
 O8 Y3 Y5 41.2(5) . . ?
 O8 Y3 O4 64.5(5) . . ?
 O8 Y3 O5 130.7(6) . . ?
 O8 Y3 O7 79.2(6) . . ?
 O8 Y3 O15 149.3(6) . . ?
 O8 Y3 O16 101.9(4) . . ?
 O8 Y3 O21 76.8(5) . . ?
 O15 Y3 Y2 85.16(19) . . ?
 O15 Y3 Y4 110.5(2) . . ?
 O15 Y3 Y4 127.1(3) . 7_456 ?
 O15 Y3 Y5 169.4(3) . . ?
 O15 Y3 O4 134.3(4) . . ?
 O15 Y3 O7 128.7(5) . . ?
 O16 Y3 Y2 154.30(15) . . ?
 O16 Y3 Y4 106.4(3) . . ?
 O16 Y3 Y4 143.48(14) . 7_456 ?
 O16 Y3 Y5 99.4(2) . . ?
 O16 Y3 O4 138.2(4) . . ?
 O16 Y3 O7 74.3(5) . . ?
 O16 Y3 O15 78.0(3) . . ?
 O21 Y3 Y2 121.2(2) . . ?
 O21 Y3 Y4 88.6(3) . 7_456 ?
 O21 Y3 Y4 175.3(2) . . ?
 O21 Y3 Y5 115.4(2) . . ?
 O21 Y3 O4 133.4(3) . . ?
 O21 Y3 O7 133.5(4) . . ?
 O21 Y3 O15 73.8(3) . . ?
 O21 Y3 O16 72.5(4) . . ?
 Y3 Y4 Y2 61.47(5) . . ?
 Y3 Y4 Y2 61.83(5) 7_456 . ?
 Y3 Y4 Y3 90.09(7) 7_456 . ?
 Y3 Y4 Y5 60.75(6) 7_456 . ?
 Y3 Y4 Y5 60.37(6) . . ?
 Y5 Y4 Y2 93.68(7) . . ?
 O4 Y4 Y2 50.1(4) . . ?
 O4 Y4 Y3 44.76(6) . . ?
 O4 Y4 Y3 45.43(6) . 7_456 ?
 O4 Y4 Y5 43.6(4) . . ?
 O5 Y4 Y2 40.7(4) . . ?
 O5 Y4 Y3 42.5(4) . . ?
 O5 Y4 Y3 99.6(4) . 7_456 ?
 O5 Y4 Y5 100.8(4) . . ?
 O5 Y4 O4 67.7(5) . . ?
 O5 Y4 O6 79.4(4) . 7_456 ?
 O5 Y4 O7 82.9(6) . . ?
 O5 Y4 O8 132.0(6) . 7_456 ?
 O5 Y4 O17 84.4(4) . . ?
 O5 Y4 O19 155.6(5) . . ?
 O5 Y4 O20 83.0(5) . . ?
 O6 Y4 Y2 40.4(4) 7_456 . ?
 O6 Y4 Y3 39.9(4) 7_456 7_456 ?
 O6 Y4 Y3 97.8(4) 7_456 . ?
 O6 Y4 Y5 98.2(4) 7_456 . ?
 O6 Y4 O4 65.4(5) 7_456 . ?
 O6 Y4 O7 130.9(6) 7_456 . ?
 O6 Y4 O8 79.3(6) 7_456 7_456 ?
 O6 Y4 O17 74.2(4) 7_456 . ?
 O6 Y4 O19 114.7(4) 7_456 . ?
 O6 Y4 O20 146.5(5) 7_456 . ?
 O7 Y4 Y2 103.6(4) . . ?
 O7 Y4 Y3 100.3(5) . 7_456 ?
 O7 Y4 Y3 43.8(4) . . ?
 O7 Y4 Y5 41.4(5) . . ?
 O7 Y4 O4 65.5(6) . . ?
 O7 Y4 O17 148.5(5) . . ?
 O7 Y4 O19 99.7(5) . . ?
 O8 Y4 Y2 101.9(4) 7_456 . ?
 O8 Y4 Y3 99.4(5) 7_456 . ?
 O8 Y4 Y3 41.9(4) 7_456 7_456 ?
 O8 Y4 Y5 41.5(5) 7_456 . ?
 O8 Y4 O4 64.3(6) 7_456 . ?
 O8 Y4 O7 79.4(5) 7_456 . ?
 O8 Y4 O17 129.2(5) 7_456 . ?
 O8 Y4 O19 71.9(6) 7_456 . ?
 O8 Y4 O20 132.5(5) 7_456 . ?
 O17 Y4 Y2 84.76(12) . . ?
 O17 Y4 Y3 126.4(2) . . ?
 O17 Y4 Y3 110.2(2) . 7_456 ?
 O17 Y4 Y5 170.0(3) . . ?
 O17 Y4 O4 134.0(4) . . ?
 O19 Y4 Y2 154.41(18) . . ?
 O19 Y4 Y3 103.7(3) . 7_456 ?
 O19 Y4 Y3 143.2(2) . . ?
 O19 Y4 Y5 96.8(3) . . ?
 O19 Y4 O4 135.5(5) . . ?
 O19 Y4 O17 80.9(4) . . ?
 O20 Y4 Y2 122.2(3) . . ?
 O20 Y4 Y3 88.0(3) . . ?
 O20 Y4 Y3 173.6(3) . 7_456 ?
 O20 Y4 Y5 113.1(4) . . ?
 O20 Y4 O4 132.0(3) . . ?
 O20 Y4 O7 74.1(6) . . ?
 O20 Y4 O17 75.8(4) . . ?
 O20 Y4 O19 74.5(3) . . ?
 O4 Y5 Y4 44.37(5) . 7_456 ?
 O4 Y5 O23 127.2(9) . . ?
 O4 Y5 O23 127.2(9) . 7_456 ?
 O7 Y5 Y4 42.1(4) 7_456 7_456 ?
 O7 Y5 Y4 100.0(4) . 7_456 ?
 O7 Y5 O4 66.5(4) 7_456 . ?
 O7 Y5 O4 66.5(4) . . ?
 O7 Y5 O7 133.0(8) 7_456 . ?
 O7 Y5 O8 80.0(6) . 7_456 ?
 O7 Y5 O8 80.0(6) 7_456 . ?
 O7 Y5 O8 80.5(6) 7_456 7_456 ?
 O7 Y5 O8 80.5(6) . . ?
 O7 Y5 O23 139.2(14) . 7_456 ?
 O7 Y5 O23 139.2(14) 7_456 . ?
 O7 Y5 O23 74.0(12) 7_456 7_456 ?
 O7 Y5 O23 74.0(12) . . ?
 O8 Y5 Y4 41.4(4) . 7_456 ?
 O8 Y5 Y4 98.2(4) 7_456 7_456 ?
 O8 Y5 O4 64.8(4) 7_456 . ?
 O8 Y5 O4 64.8(4) . . ?
 O8 Y5 O8 129.6(8) 7_456 . ?
 O8 Y5 O23 140.4(14) . . ?
 O8 Y5 O23 140.4(14) 7_456 7_456 ?
 O8 Y5 O23 75.1(12) . 7_456 ?
 O8 Y5 O23 75.1(12) 7_456 . ?
 O23 Y5 O23 105.7(18) 7_456 . ?
 O18B Y5 O4 135.73(5) . . ?
 O18B Y5 O4 135.73(5) 7_456 . ?
 O18B Y5 O7 83.8(4) 7_456 . ?
 O18B Y5 O7 83.8(4) . 7_456 ?
 O18B Y5 O7 132.7(4) 7_456 7_456 ?
 O18B Y5 O7 132.7(4) . . ?
 O18B Y5 O8 78.9(4) 7_456 . ?
 O18B Y5 O8 143.2(4) 7_456 7_456 ?
 O18B Y5 O8 78.9(4) . 7_456 ?
 O18B Y5 O8 143.2(4) . . ?
 O18B Y5 O23 59.8(12) 7_456 7_456 ?
 O18B Y5 O23 68.7(11) . 7_456 ?
 O18B Y5 O18B 88.54(10) 7_456 . ?
 O18A Y5 Y4 115.72(4) . 7_456 ?
 O18A Y5 Y4 121.69(4) 7_456 7_456 ?
 O18A Y5 O4 132.14(5) 7_456 . ?
 O18A Y5 O4 132.14(5) . . ?
 O18A Y5 O7 141.7(4) 7_456 7_456 ?
 O18A Y5 O7 141.7(4) . . ?
 O18A Y5 O7 75.5(4) 7_456 . ?
 O18A Y5 O7 75.5(4) . 7_456 ?
 O18A Y5 O8 81.5(4) 7_456 . ?
 O18A Y5 O8 135.9(4) . . ?
 O18A Y5 O8 81.5(4) . 7_456 ?
 O18A Y5 O8 135.9(4) 7_456 7_456 ?
 O18A Y5 O23 68.9(12) 7_456 7_456 ?
 O18A Y5 O23 63.2(12) . 7_456 ?
 O18A Y5 O18B 9.109(8) 7_456 7_456 ?
 O18A Y5 O18B 91.52(10) . 7_456 ?
 O18A Y5 O18A 95.72(11) . 7_456 ?
 O15 S1 C1 105.9(5) . . ?
 O15 S1 C2 103.0(6) . . ?
 C2 S1 C1 101.720(9) . . ?
 O16 S2 C3 103.9(8) . . ?
 O16 S2 C4 105.0(6) . . ?
 C4 S2 C3 101.720(9) . . ?
 O17 S3 C5 101.9(3) . . ?
 O17 S3 C6 105.7(5) . . ?
 C6 S3 C5 101.720(9) . . ?
 O19 S4 C7 102.8(4) . . ?
 O19 S4 C8 106.7(6) . . ?
 O19 S4 C8A 108.7(10) . . ?
 C7 S4 C8 98.6(6) . . ?
 C7 S4 C8A 98.8(6) . . ?
 Y1 O1 Y1 89.95(8) 8_556 . ?
 Y1 O1 Y1 179.94(14) 7_456 . ?
 Y1 O1 Y1 89.95(8) 2_565 7_456 ?
 Y1 O1 Y1 90.05(8) 8_556 7_456 ?
 Y1 O1 Y1 179.94(14) 8_556 2_565 ?
 Y1 O1 Y1 90.05(8) 2_565 . ?
 Y1 O1 Y2 90.03(6) 2_565 2_565 ?
 Y1 O1 Y2 89.97(6) 2_565 . ?
 Y1 O1 Y2 90.03(6) 8_556 2_565 ?
 Y1 O1 Y2 89.97(6) 7_456 2_565 ?
 Y1 O1 Y2 90.03(6) 7_456 . ?
 Y1 O1 Y2 89.97(6) . 2_565 ?
 Y1 O1 Y2 90.03(6) . . ?
 Y1 O1 Y2 89.97(6) 8_556 . ?
 Y2 O1 Y2 180.00(5) 2_565 . ?
 Y1 O2 Y1 94.7(4) . 2_565 ?
 Y1 O2 Y2 98.6(5) 2_565 . ?
 Y1 O2 Y2 99.8(5) . . ?
 Y1 O3 Y1 94.6(4) . 8_556 ?
 Y1 O3 Y2 99.3(5) 8_556 2_565 ?
 Y1 O3 Y2 99.7(5) . 2_565 ?
 Y3 O4 Y2 87.6(4) . . ?
 Y3 O4 Y2 87.6(4) 7_456 . ?
 Y3 O4 Y3 175.3(8) . 7_456 ?
 Y4 O4 Y2 87.9(4) . . ?
 Y4 O4 Y2 87.9(4) 7_456 . ?
 Y4 O4 Y3 89.24(10) . 7_456 ?
 Y4 O4 Y3 90.59(10) 7_456 7_456 ?
 Y4 O4 Y3 89.24(10) 7_456 . ?
 Y4 O4 Y3 90.59(10) . . ?
 Y4 O4 Y4 175.9(8) 7_456 . ?
 Y5 O4 Y2 180.0 . . ?
 Y5 O4 Y3 92.4(4) . . ?
 Y5 O4 Y3 92.4(4) . 7_456 ?
 Y5 O4 Y4 92.1(4) . 7_456 ?
 Y5 O4 Y4 92.1(4) . . ?
 Y3 O5 Y2 98.9(6) . . ?
 Y4 O5 Y2 101.8(6) . . ?
 Y4 O5 Y3 97.0(6) . . ?
 Y3 O6 Y2 103.6(6) . . ?
 Y3 O6 Y4 98.0(6) . 7_456 ?
 Y4 O6 Y2 101.0(6) 7_456 . ?
 Y4 O7 Y3 93.7(6) . . ?
 Y5 O7 Y3 95.5(7) . . ?
 Y5 O7 Y4 96.6(7) . . ?
 Y3 O8 Y4 95.7(6) . 7_456 ?
 Y3 O8 Y5 98.1(7) . . ?
 Y4 O8 Y5 97.1(7) 7_456 . ?
 N1 O9 Y1 91.5(12) . . ?
 N1 O10 Y1 98.5(12) . . ?
 N2 O12 Y1 97.4(13) . . ?
 N2 O13 Y1 94.1(12) . . ?
 S1 O15 Y3 127.8(6) . . ?
 S2 O16 Y3 130.0(4) . . ?
 S3 O17 Y4 127.3(4) . . ?
 S4 O19 Y4 130.5(5) . . ?
 S3AA O20 Y4 145.3(9) . . ?
 S0AA O21 Y3 143.2(9) . . ?
 O9 N1 Y1 62.1(10) . . ?
 O10 N1 Y1 56.7(10) . . ?
 O10 N1 O9 118.3(17) . . ?
 O10 N1 O11 121.1(19) . . ?
 O11 N1 Y1 175.9(15) . . ?
 O11 N1 O9 120.4(19) . . ?
 O12 N2 Y1 58.0(10) . . ?
 O12 N2 O13 118.1(18) . . ?
 O13 N2 Y1 60.2(10) . . ?
 O14 N2 Y1 174.8(16) . . ?
 O14 N2 O12 120(2) . . ?
 O14 N2 O13 122(2) . . ?
 S1 C1 H1A 109.5 . . ?
 S1 C1 H1B 109.5 . . ?
 S1 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 S1 C2 H2A 109.5 . . ?
 S1 C2 H2B 109.5 . . ?
 S1 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 S2 C3 H3A 109.5 . . ?
 S2 C3 H3B 109.5 . . ?
 S2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 S2 C4 H4A 109.5 . . ?
 S2 C4 H4B 109.5 . . ?
 S2 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 S3 C5 H5A 109.5 . . ?
 S3 C5 H5B 109.5 . . ?
 S3 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 S3 C6 H6A 109.5 . . ?
 S3 C6 H6B 109.5 . . ?
 S3 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 S4 C7 H7A 109.5 . . ?
 S4 C7 H7B 109.5 . . ?
 S4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 S4 C8 H8A 106.0 . . ?
 S4 C8 H8B 110.1 . . ?
 S4 C8 H8C 112.3 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 S4 C8A H8AA 110.0 . . ?
 S4 C8A H8AB 109.7 . . ?
 S4 C8A H8AC 108.7 . . ?
 H8AA C8A H8AB 109.4 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 O21 S0AA C0AA 99.0(5) . . ?
 O21 S0AA C20 104.7(4) . . ?
 C20 S0AA C0AA 101.721(9) . . ?
 O20 S3AA C1AA 99.6(5) . . ?
 O20 S3AA C14 105.9(5) . . ?
 C14 S3AA C1AA 101.716(7) . . ?
 S0AA C0AA H0AA 104.0 . . ?
 S0AA C0AA H0AB 113.1 . . ?
 S0AA C0AA H0AC 111.2 . . ?
 H0AA C0AA H0AB 109.5 . . ?
 H0AA C0AA H0AC 109.5 . . ?
 H0AB C0AA H0AC 109.5 . . ?
 S0AA C20 H20A 115.2 . . ?
 S0AA C20 H20B 110.6 . . ?
 S0AA C20 H20C 102.3 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.4 . . ?
 H20B C20 H20C 109.5 . . ?
 O18B S5 C9 120.496(1) . . ?
 O18B S5 C16 100.3 . . ?
 C9 S5 C16 101.725(4) . . ?
 S5 O18B Y5 140.65(5) . . ?
 S5 C9 H9BD 109.5 . . ?
 S5 C9 H9BE 109.5 . . ?
 S5 C9 H9BF 109.5 . . ?
 H9BD C9 H9BE 109.5 . . ?
 H9BD C9 H9BF 109.5 . . ?
 H9BE C9 H9BF 109.5 . . ?
 H9AA C9 H9AB 109.5 . . ?
 H9AA C9 H9AC 109.5 . . ?
 H9AB C9 H9AC 109.5 . . ?
 S6 C9 H9AA 109.5 . . ?
 S6 C9 H9AB 109.5 . . ?
 S6 C9 H9AC 109.5 . . ?
 S5 C16 H16D 109.5 . . ?
 S5 C16 H16E 109.5 . . ?
 S5 C16 H16F 109.5 . . ?
 H16D C16 H16E 109.5 . . ?
 H16D C16 H16F 109.5 . . ?
 H16E C16 H16F 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 S6 C16 H16A 109.5 . . ?
 S6 C16 H16B 109.5 . . ?
 S6 C16 H16C 109.5 . . ?
 C9 S6 C16 101.719(1) . . ?
 O18A S6 C9 118.366(4) . . ?
 O18A S6 C16 109.146(1) . . ?
 S6 O18A Y5 171.88(5) . . ?
 S3AA C1AA H1AA 114.0 . . ?
 S3AA C1AA H1AB 113.2 . . ?
 S3AA C1AA H1AC 100.8 . . ?
 H1AA C1AA H1AB 109.5 . . ?
 H1AA C1AA H1AC 109.5 . . ?
 H1AB C1AA H1AC 109.5 . . ?
 S3AA C14 H14A 102.1 . . ?
 S3AA C14 H14B 110.0 . . ?
 S3AA C14 H14C 116.0 . . ?
 H14A C14 H14B 109.4 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 C1 H1B O14 0.98 2.29 3.20(2) 154.0 2_565
 C2 H2B O12 0.98 2.48 3.252(16) 135.1 .
 C3 H3A O10 0.98 2.77 3.68(2) 153.9 3_566
 C4 H4A O11 0.98 2.66 3.38(2) 130.6 3_566
 C6 H6B O11 0.98 2.35 3.27(2) 157.7 7_456

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 O9 N1 O10 -8.6(19) . . . . ?
 Y1 O9 N1 O11 176.4(19) . . . . ?
 Y1 O10 N1 O9 9(2) . . . . ?
 Y1 O10 N1 O11 -175.9(18) . . . . ?
 Y1 O12 N2 O13 4(2) . . . . ?
 Y1 O12 N2 O14 -174.3(18) . . . . ?
 Y1 O13 N2 O12 -4(2) . . . . ?
 Y1 O13 N2 O14 174.3(19) . . . . ?
 Y3 O21 S0AA C0AA 137.8(5) . . . . ?
 Y3 O21 S0AA C20 -117.5(6) . . . . ?
 Y4 O20 S3AA C1AA -139.8(11) . . . . ?
 Y4 O20 S3AA C14 115.0(11) . . . . ?
 C1 S1 O15 Y3 -106.3(7) . . . . ?
 C2 S1 O15 Y3 147.3(6) . . . . ?
 C3 S2 O16 Y3 -133.3(7) . . . . ?
 C4 S2 O16 Y3 120.3(6) . . . . ?
 C5 S3 O17 Y4 151.1(6) . . . . ?
 C6 S3 O17 Y4 -102.9(7) . . . . ?
 C7 S4 O19 Y4 -142.4(9) . . . . ?
 C8 S4 O19 Y4 114.4(11) . . . . ?
 C8A S4 O19 Y4 -38.5(11) . . . . ?
 C9 S5 O18B Y5 -101.54(2) . . . . ?
 C16 S5 O18B Y5 148.20(2) . . . . ?

_smtbx_masks_special_details      ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.000 100.5 17.4 ?
 2 0.000 0.500 0.250 714.1 115.5 ?
 3 0.500 0.000 0.750 714.1 115.5 ?
 4 0.500 0.500 0.500 100.5 23.8 ?

_shelx_SHELXL_version_number      '2016/6'
_olex2_submission_special_instructions 'No special instructions were received'
