# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2127101'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C56 H51 Gd O36 S8, C56 H52 Gd O36 S8, 2(Cl), Gd H16 O8, 2(C8 H15 N2), 18(H2 O)
;
_chemical_formula_sum            'C128 H185 Cl2 Gd3 N4 O98 S16'
_chemical_formula_weight         4403.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   39.2309(9)
_cell_length_b                   16.5501(3)
_cell_length_c                   18.5853(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.788(2)
_cell_angle_gamma                90
_cell_volume                     12065.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22603
_cell_measurement_theta_min      2.870
_cell_measurement_theta_max      66.986
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0377671
_diffrn_orient_matrix_UB_12      -0.0077850
_diffrn_orient_matrix_UB_13      -0.0207028
_diffrn_orient_matrix_UB_21      -0.0055165
_diffrn_orient_matrix_UB_22      -0.0900552
_diffrn_orient_matrix_UB_23      -0.0174637
_diffrn_orient_matrix_UB_31      -0.0092488
_diffrn_orient_matrix_UB_32      0.0221925
_diffrn_orient_matrix_UB_33      -0.0783573

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             4494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    7.444
_shelx_estimated_absorpt_T_min   0.186
_shelx_estimated_absorpt_T_max   0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3366
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            32696
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.253
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             32696
_reflns_number_gt                21807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4 (Barbour, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6070 21910 105516 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3930 22061 105516 nmt 1.0001 -0.0019 0.0305 0.0001 -0.9996 -0.0017 -0.0038
0.0019 -1.0000
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9042° 
 around [1.00 0.00 -0.00] (reciprocal) or [1.00 -0.00 0.02] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         32696
_refine_ls_number_parameters     1164
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.500000 0.47913(14) 0.500000 0.0505(4) Uani 1 2 d S T P . .
Gd2 Gd 0.24929(4) 0.72074(11) 0.53874(4) 0.0546(3) Uani 1 1 d . . . . .
Cl1 Cl 0.47834(17) 0.9749(5) 0.3412(4) 0.0382(16) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.52295(19) 0.9823(6) 0.3218(7) 0.061(3) Uani 0.5 1 d . . P B 2
O1A O 0.2906(4) 0.5611(9) 0.1167(7) 0.053(3) Uani 1 1 d . . . . .
H1A H 0.309560 0.584726 0.118787 0.080 Uiso 1 1 calc R U . . .
C10A C 0.2476(4) 0.4317(10) 0.1535(9) 0.037(4) Uani 1 1 d . . . . .
H10A H 0.226129 0.403979 0.165782 0.044 Uiso 1 1 calc R U . . .
H10B H 0.246067 0.448940 0.102566 0.044 Uiso 1 1 calc R U . . .
C11A C 0.2751(4) 0.5678(10) 0.1800(9) 0.038(4) Uani 1 1 d . . . . .
C12A C 0.2826(4) 0.6339(10) 0.2259(9) 0.038(4) Uani 1 1 d . . . . .
C13A C 0.2669(5) 0.6329(14) 0.2947(11) 0.049(4) Uani 1 1 d . . . . .
H13A H 0.272170 0.673487 0.329247 0.059 Uiso 1 1 calc R U . . .
C14A C 0.2451(5) 0.5757(10) 0.3097(9) 0.038(4) Uani 1 1 d . . . . .
C15A C 0.2371(4) 0.5117(11) 0.2671(9) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.221231 0.472175 0.282496 0.044 Uiso 1 1 calc R U . . .
C16A C 0.2524(4) 0.5051(9) 0.2013(8) 0.033(3) Uani 1 1 d . . . . .
S1A S 0.22196(11) 0.5849(3) 0.3942(2) 0.0391(9) Uani 1 1 d . . . . .
O11A O 0.2455(4) 0.6278(13) 0.4427(8) 0.075(5) Uani 1 1 d . . . . .
O12A O 0.1923(4) 0.6335(11) 0.3803(7) 0.065(4) Uani 1 1 d . . . . .
O13A O 0.2139(5) 0.5082(9) 0.4200(9) 0.069(4) Uani 1 1 d . . . . .
O2A O 0.3520(3) 0.6259(8) 0.1100(7) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.359873 0.581068 0.097101 0.068 Uiso 1 1 calc R U . . .
C20A C 0.3066(5) 0.7004(10) 0.2062(10) 0.042(4) Uani 1 1 d . . . . .
H20A H 0.304930 0.709921 0.153685 0.050 Uiso 1 1 calc R U . . .
H20B H 0.299622 0.750637 0.230778 0.050 Uiso 1 1 calc R U . . .
C21A C 0.3648(5) 0.6453(10) 0.1786(10) 0.043(4) Uani 1 1 d . . . . .
C22A C 0.3979(5) 0.6267(11) 0.1957(9) 0.040(4) Uani 1 1 d . . . . .
C23A C 0.4106(5) 0.6465(12) 0.2657(12) 0.051(4) Uani 1 1 d . . . . .
H23A H 0.433715 0.636792 0.278696 0.061 Uiso 1 1 calc R U . . .
C24A C 0.3881(6) 0.6803(11) 0.3144(11) 0.053(5) Uani 1 1 d . . . . .
C25A C 0.3545(5) 0.7005(11) 0.2961(11) 0.046(4) Uani 1 1 d . . . . .
H25A H 0.340048 0.725793 0.329820 0.055 Uiso 1 1 calc R U . . .
C26A C 0.3428(5) 0.6821(10) 0.2259(10) 0.041(4) Uani 1 1 d . . . . .
S2A S 0.40215(15) 0.7002(4) 0.4048(3) 0.0650(14) Uani 1 1 d . . . . .
O21A O 0.3730(4) 0.7283(10) 0.4452(8) 0.067(4) Uani 1 1 d . . . . .
O22A O 0.4154(4) 0.6225(11) 0.4311(8) 0.069(4) Uani 1 1 d . . . . .
O23A O 0.4282(5) 0.7569(15) 0.4012(12) 0.096(6) Uani 1 1 d . . . . .
O3A O 0.3735(3) 0.4934(8) 0.0628(6) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.354445 0.470281 0.062831 0.064 Uiso 1 1 calc R U . . .
C30A C 0.4229(5) 0.5863(11) 0.1429(10) 0.042(4) Uani 1 1 d . . . . .
H30A H 0.417170 0.603150 0.093066 0.050 Uiso 1 1 calc R U . . .
H30B H 0.446450 0.604478 0.154027 0.050 Uiso 1 1 calc R U . . .
C31A C 0.3956(4) 0.4528(10) 0.1076(9) 0.039(4) Uani 1 1 d . . . . .
C32A C 0.3923(4) 0.3680(12) 0.1132(9) 0.041(4) Uani 1 1 d . . . . .
C33A C 0.4146(4) 0.3291(11) 0.1578(9) 0.040(4) Uani 1 1 d . . . . .
H33A H 0.413204 0.271918 0.161257 0.049 Uiso 1 1 calc R U . . .
C34A C 0.4393(4) 0.3686(11) 0.1984(9) 0.046(4) Uani 1 1 d D . . . .
C35A C 0.4424(5) 0.4537(12) 0.1929(10) 0.046(4) Uani 1 1 d . . . . .
H35A H 0.459343 0.480995 0.220561 0.056 Uiso 1 1 calc R U . . .
C36A C 0.4211(4) 0.4971(11) 0.1483(11) 0.043(4) Uani 1 1 d . . . . .
S3A S 0.46571(14) 0.3176(3) 0.2608(3) 0.0653(15) Uani 1 1 d D . . . .
O31A O 0.4961(7) 0.369(2) 0.2665(13) 0.070(3) Uani 0.42(7) 1 d D . P C 1
O32A O 0.4504(10) 0.304(3) 0.3291(13) 0.070(3) Uani 0.42(7) 1 d D . P C 1
O33A O 0.4779(12) 0.2415(17) 0.229(2) 0.070(3) Uani 0.42(7) 1 d D . P C 1
O34A O 0.4974(6) 0.360(2) 0.2712(17) 0.070(3) Uani 0.58(7) 1 d D . P C 2
O35A O 0.4475(8) 0.321(2) 0.3297(11) 0.070(3) Uani 0.58(7) 1 d D . P C 2
O36A O 0.4668(10) 0.2333(10) 0.2400(17) 0.070(3) Uani 0.58(7) 1 d D . P C 2
O4A O 0.3039(3) 0.4175(9) 0.0528(7) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.299948 0.465821 0.063751 0.075 Uiso 1 1 calc R U . . .
C40A C 0.3648(5) 0.3222(12) 0.0764(9) 0.043(4) Uani 1 1 d . . . . .
H40A H 0.372676 0.266550 0.066466 0.052 Uiso 1 1 calc R U . . .
H40B H 0.359084 0.348358 0.029830 0.052 Uiso 1 1 calc R U . . .
C41A C 0.3047(4) 0.3712(10) 0.1140(8) 0.035(3) Uani 1 1 d . . . . .
C42A C 0.2771(5) 0.3747(12) 0.1635(8) 0.043(4) Uani 1 1 d . . . . .
C43A C 0.2791(4) 0.3199(11) 0.2216(9) 0.038(4) Uani 1 1 d . . . . .
H43A H 0.260691 0.317745 0.254111 0.046 Uiso 1 1 calc R U . . .
C44A C 0.3053(5) 0.2719(12) 0.2328(9) 0.043(4) Uani 1 1 d . . . . .
C45A C 0.3333(5) 0.2689(12) 0.1821(9) 0.040(4) Uani 1 1 d . . . . .
H45A H 0.351727 0.232274 0.189290 0.048 Uiso 1 1 calc R U . . .
C46A C 0.3328(4) 0.3195(12) 0.1241(9) 0.042(4) Uani 1 1 d . . . . .
S4A S 0.30952(12) 0.2063(3) 0.3077(2) 0.0481(10) Uani 1 1 d . . . . .
O41A O 0.3447(4) 0.2025(11) 0.3256(9) 0.069(4) Uani 1 1 d . U . . .
O42A O 0.2871(4) 0.2435(9) 0.3627(7) 0.059(4) Uani 1 1 d . U . . .
O43A O 0.2971(4) 0.1291(8) 0.2871(8) 0.056(3) Uani 1 1 d . U . . .
O1B O 0.3147(3) 0.5344(8) 0.9481(5) 0.044(3) Uani 1 1 d . . . . .
H1B H 0.310584 0.485806 0.938350 0.066 Uiso 1 1 calc R U . . .
C10B C 0.3733(5) 0.6327(12) 0.9219(10) 0.045(4) Uani 1 1 d . . . . .
H10C H 0.380494 0.689517 0.929051 0.054 Uiso 1 1 calc R U . . .
H10D H 0.368292 0.609267 0.969570 0.054 Uiso 1 1 calc R U . . .
C11B C 0.3140(4) 0.5789(11) 0.8863(9) 0.036(3) Uani 1 1 d . . . . .
C12B C 0.2864(4) 0.5744(10) 0.8375(8) 0.033(3) Uani 1 1 d . . . . .
C13B C 0.2859(4) 0.6226(12) 0.7771(10) 0.044(4) Uani 1 1 d . . . . .
H13B H 0.267425 0.620186 0.743580 0.053 Uiso 1 1 calc R U . . .
C14B C 0.3135(4) 0.6757(10) 0.7663(9) 0.034(3) Uani 1 1 d . . . . .
C15B C 0.3402(4) 0.6802(11) 0.8109(11) 0.040(4) Uani 1 1 d . . . . .
H15B H 0.358385 0.716284 0.801413 0.048 Uiso 1 1 calc R U . . .
C16B C 0.3410(4) 0.6299(10) 0.8736(9) 0.033(3) Uani 1 1 d . . . . .
S1B S 0.31188(13) 0.7365(3) 0.6870(3) 0.0516(11) Uani 1 1 d . . . . .
O11B O 0.2834(5) 0.7028(13) 0.6444(8) 0.082(5) Uani 1 1 d . U . . .
O12B O 0.3051(3) 0.8198(9) 0.7069(8) 0.051(3) Uani 1 1 d . U . . .
O13B O 0.3428(4) 0.7232(11) 0.6487(8) 0.070(4) Uani 1 1 d . U . . .
O2B O 0.3004(3) 0.3861(8) 0.8850(6) 0.043(3) Uani 1 1 d . . . . .
H2B H 0.319980 0.365908 0.883124 0.064 Uiso 1 1 calc R U . . .
C20B C 0.2573(4) 0.5135(12) 0.8473(9) 0.038(4) Uani 1 1 d . . . . .
H20C H 0.256307 0.496641 0.898345 0.046 Uiso 1 1 calc R U . . .
H20D H 0.235252 0.539380 0.834335 0.046 Uiso 1 1 calc R U . . .
C21B C 0.2844(4) 0.3803(10) 0.8174(10) 0.038(4) Uani 1 1 d . . . . .
C22B C 0.2922(5) 0.3132(11) 0.7716(9) 0.040(4) Uani 1 1 d . . . . .
C23B C 0.2749(4) 0.3106(9) 0.7058(9) 0.033(3) Uani 1 1 d . U . . .
H23B H 0.280026 0.266460 0.675190 0.040 Uiso 1 1 calc R U . . .
C24B C 0.2496(4) 0.3685(11) 0.6787(8) 0.049(4) Uani 1 1 d D . . . .
C25B C 0.2444(5) 0.4348(10) 0.7326(7) 0.041(4) Uani 1 1 d . . . . .
H25B H 0.228131 0.475734 0.721883 0.049 Uiso 1 1 calc R U . . .
C26B C 0.2629(4) 0.4392(12) 0.7994(8) 0.039(4) Uani 1 1 d . . . . .
S2B S 0.22810(12) 0.3601(3) 0.6052(2) 0.0455(10) Uani 1 1 d D . . . .
O21B O 0.2402(8) 0.2830(13) 0.5725(15) 0.058(3) Uani 0.399(16) 1 d D . P D 1
O22B O 0.1923(4) 0.3629(19) 0.6297(15) 0.058(3) Uani 0.399(16) 1 d D . P D 1
O23B O 0.2394(9) 0.4334(14) 0.5649(14) 0.058(3) Uani 0.399(16) 1 d D . P D 1
O24B O 0.2526(5) 0.3153(13) 0.5567(10) 0.058(3) Uani 0.601(16) 1 d D . P D 2
O25B O 0.1982(5) 0.3096(14) 0.6235(11) 0.058(3) Uani 0.601(16) 1 d D . P D 2
O26B O 0.2194(6) 0.4421(9) 0.5798(12) 0.058(3) Uani 0.601(16) 1 d D . P D 2
O3B O 0.3623(3) 0.3241(8) 0.8893(6) 0.040(3) Uani 1 1 d . . . . .
H3B H 0.370080 0.368812 0.903198 0.060 Uiso 1 1 calc R U . . .
C30B C 0.3166(5) 0.2476(11) 0.7910(10) 0.044(4) Uani 1 1 d . . . . .
H30C H 0.309768 0.197897 0.764812 0.053 Uiso 1 1 calc R U . . .
H30D H 0.314706 0.236256 0.843141 0.053 Uiso 1 1 calc R U . . .
C31B C 0.3755(5) 0.3053(11) 0.8231(10) 0.044(4) Uani 1 1 d . . . . .
C32B C 0.4093(4) 0.3229(10) 0.8057(11) 0.043(4) Uani 1 1 d . . . . .
C33B C 0.4209(5) 0.3037(12) 0.7393(11) 0.047(4) Uani 1 1 d . . . . .
H33B H 0.443452 0.317085 0.725877 0.056 Uiso 1 1 calc R U . . .
C34B C 0.3991(4) 0.2643(13) 0.6918(9) 0.053(5) Uani 1 1 d D . . . .
C35B C 0.3662(5) 0.2466(11) 0.7069(9) 0.043(4) Uani 1 1 d . . . . .
H35B H 0.351991 0.221231 0.671918 0.052 Uiso 1 1 calc R U . . .
C36B C 0.3536(4) 0.2661(11) 0.7744(10) 0.041(4) Uani 1 1 d . . . . .
S3B S 0.41565(15) 0.2390(4) 0.6046(3) 0.0691(16) Uani 1 1 d D . . . .
O31B O 0.3857(5) 0.213(2) 0.5628(13) 0.087(5) Uani 0.61(3) 1 d D U P E 1
O32B O 0.4317(8) 0.3086(14) 0.5749(14) 0.087(5) Uani 0.61(3) 1 d D U P E 1
O33B O 0.4384(6) 0.1709(13) 0.6163(14) 0.087(5) Uani 0.61(3) 1 d D U P E 1
O34B O 0.3951(10) 0.178(2) 0.572(2) 0.087(5) Uani 0.39(3) 1 d D U P E 2
O35B O 0.4155(12) 0.3167(15) 0.5660(19) 0.087(5) Uani 0.39(3) 1 d D U P E 2
O36B O 0.4510(5) 0.215(3) 0.6155(18) 0.087(5) Uani 0.39(3) 1 d D U P E 2
O4B O 0.3847(3) 0.4575(7) 0.9341(6) 0.040(3) Uani 1 1 d . . . . .
H4B H 0.384430 0.477166 0.975711 0.060 Uiso 1 1 calc R U . . .
C40B C 0.4324(5) 0.3674(11) 0.8582(11) 0.047(4) Uani 1 1 d . . . . .
H40C H 0.456310 0.351446 0.849049 0.057 Uiso 1 1 calc R U . . .
H40D H 0.426910 0.349983 0.907688 0.057 Uiso 1 1 calc R U . . .
C41B C 0.4048(5) 0.5021(12) 0.8927(10) 0.048(4) Uani 1 1 d . . . . .
C42B C 0.4021(4) 0.5853(11) 0.8872(9) 0.035(3) Uani 1 1 d . . . . .
C43B C 0.4252(4) 0.6261(11) 0.8412(10) 0.040(4) Uani 1 1 d . . . . .
H43B H 0.423742 0.683213 0.837295 0.048 Uiso 1 1 calc R U . . .
C44B C 0.4497(5) 0.5857(13) 0.8020(10) 0.050(4) Uani 1 1 d . . . . .
C45B C 0.4527(5) 0.5014(12) 0.8088(10) 0.045(4) Uani 1 1 d . . . . .
H45B H 0.469778 0.472771 0.783603 0.068 Uiso 1 1 calc R U . . .
C46B C 0.4298(5) 0.4602(10) 0.8541(9) 0.040(4) Uani 1 1 d . . . . .
S4B S 0.47511(13) 0.6376(3) 0.7425(3) 0.0576(12) Uani 1 1 d . . . . .
O41B O 0.5043(4) 0.5890(10) 0.7319(7) 0.062(4) Uani 1 1 d . . . . .
O42B O 0.4543(4) 0.6432(12) 0.6750(8) 0.076(5) Uani 1 1 d . . . . .
O43B O 0.4820(5) 0.7105(12) 0.7748(12) 0.096(6) Uani 1 1 d . U . . .
N1 N 0.3339(5) 0.4939(9) 0.4756(9) 0.089(6) Uani 1 1 d D U . . .
C2 C 0.3551(7) 0.4939(11) 0.4212(11) 0.107(10) Uani 1 1 d D U . . .
H2 H 0.377977 0.512552 0.424609 0.128 Uiso 1 1 calc R U . . .
N3 N 0.3409(5) 0.4648(9) 0.3609(9) 0.092(7) Uani 1 1 d D U . . .
C4 C 0.3084(6) 0.4456(15) 0.3805(13) 0.102(9) Uani 1 1 d D U . . .
H4 H 0.291578 0.423308 0.348982 0.122 Uiso 1 1 calc R U . . .
C5 C 0.3034(6) 0.4626(16) 0.4503(13) 0.095(8) Uani 1 1 d D U . . .
H5 H 0.283063 0.454770 0.476673 0.114 Uiso 1 1 calc R U . . .
C6 C 0.3402(8) 0.5208(13) 0.5505(11) 0.088(8) Uani 1 1 d D U . . .
H6A H 0.321126 0.555611 0.566198 0.105 Uiso 1 1 calc R U . . .
H6B H 0.361424 0.552987 0.553068 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3433(9) 0.4478(16) 0.6002(13) 0.106(10) Uani 1 1 d D U . . .
H7A H 0.322364 0.414610 0.595564 0.127 Uiso 1 1 calc R U . . .
H7B H 0.362799 0.414285 0.585085 0.127 Uiso 1 1 calc R U . . .
C8 C 0.3483(9) 0.472(3) 0.6780(14) 0.130(14) Uani 1 1 d D U . . .
H8A H 0.349998 0.423585 0.708652 0.156 Uiso 1 1 calc R U . . .
H8B H 0.328570 0.504623 0.693958 0.156 Uiso 1 1 calc R U . . .
C9 C 0.3809(8) 0.5222(19) 0.6856(16) 0.097(9) Uani 1 1 d D U . . .
H9A H 0.378939 0.558965 0.726694 0.146 Uiso 1 1 calc R U . . .
H9B H 0.384304 0.553686 0.641620 0.146 Uiso 1 1 calc R U . . .
H9C H 0.400371 0.486026 0.693411 0.146 Uiso 1 1 calc R U . . .
C10 C 0.3559(8) 0.4551(14) 0.2901(12) 0.095(9) Uani 1 1 d D U . . .
H10E H 0.379878 0.471675 0.292162 0.143 Uiso 1 1 calc R U . . .
H10F H 0.343537 0.488743 0.255052 0.143 Uiso 1 1 calc R U . . .
H10G H 0.354411 0.398304 0.275414 0.143 Uiso 1 1 calc R U . . .
O01W O 0.4733(2) 0.5389(7) 0.3986(6) 0.065(4) Uani 1 1 d DG . . . .
H01A H 0.458800 0.576587 0.403968 0.097 Uiso 1 1 d G U . . .
H01B H 0.484774 0.549113 0.361198 0.097 Uiso 1 1 d G U . . .
O02W O 0.4756(2) 0.4209(7) 0.6074(6) 0.075(5) Uani 1 1 d DG . . . .
H02A H 0.485135 0.378123 0.622794 0.113 Uiso 1 1 d G U . . .
H02B H 0.473618 0.453510 0.642463 0.113 Uiso 1 1 d G U . . .
O03W O 0.45859(16) 0.5724(6) 0.5413(5) 0.099(7) Uani 1 1 d G U . . .
H03A H 0.452341 0.610198 0.513084 0.148 Uiso 1 1 d G U . . .
H03B H 0.461100 0.592038 0.583291 0.148 Uiso 1 1 d G U . . .
O04W O 0.45665(19) 0.3870(6) 0.4651(6) 0.123(8) Uani 1 1 d G U . . .
H04A H 0.458147 0.360181 0.426243 0.184 Uiso 1 1 d G U . . .
H04B H 0.446787 0.357664 0.496031 0.184 Uiso 1 1 d G U . . .
O05W O 0.30577(19) 0.7032(5) 0.5022(3) 0.079(5) Uani 1 1 d G . . . .
H05A H 0.311171 0.664911 0.474050 0.119 Uiso 1 1 d G U . . .
H05B H 0.318564 0.743357 0.493604 0.119 Uiso 1 1 d G U . . .
O06W O 0.2643(2) 0.8507(6) 0.5818(5) 0.068(4) Uani 1 1 d G . . . .
H06A H 0.271739 0.857012 0.624625 0.103 Uiso 1 1 d G U . . .
H06B H 0.274600 0.883985 0.554812 0.103 Uiso 1 1 d G U . . .
O07W O 0.23607(17) 0.5914(6) 0.5853(5) 0.066(4) Uani 1 1 d G . . . .
H07A H 0.246452 0.550229 0.569243 0.099 Uiso 1 1 d G U . . .
H07B H 0.233902 0.585794 0.630458 0.099 Uiso 1 1 d G U . . .
O08W O 0.1925(2) 0.7402(7) 0.4954(5) 0.097(6) Uani 1 1 d G U . . .
H08A H 0.186145 0.714502 0.457976 0.145 Uiso 1 1 d G U . . .
H08B H 0.176348 0.739134 0.525433 0.145 Uiso 1 1 d G U . . .
O09W O 0.3631(5) 0.3038(13) 0.4482(11) 0.088(5) Uani 1 1 d . . . . .
O10W O 0.4115(7) 0.7761(19) 0.6689(19) 0.137(10) Uani 1 1 d . U . . .
O11W O 0.3916(7) 0.8544(13) 0.9056(13) 0.106(7) Uani 1 1 d . U . . .
O12W O 0.4003(7) 0.0909(18) 0.1281(18) 0.123(9) Uani 1 1 d . U . . .
O13W O 0.4966(12) 0.8304(17) 0.329(2) 0.086(10) Uani 0.5 1 d . U P . .
O14W O 0.1444(19) 0.419(5) 0.723(4) 0.15(2) Uani 0.5 1 d . U P . .
O15W O 0.1392(10) 0.543(3) 0.281(2) 0.089(11) Uani 0.5 1 d . U P F 1
O16W O 0.2834(12) 0.787(3) -0.004(3) 0.109(13) Uani 0.5 1 d . U P G 1
O17W O 0.3617(9) 0.917(2) 0.4905(19) 0.098(13) Uani 0.5 1 d D U P H 1
O18W O 0.3596(6) 1.0452(13) 0.4307(12) 0.043(5) Uani 0.5 1 d . U P I 1
O19W O 0.3649(10) 1.041(2) 0.563(2) 0.091(11) Uani 0.5 1 d D U P J 1
O20W O 0.2655(13) 0.204(3) 0.988(3) 0.123(15) Uani 0.5 1 d . U P K 2
O21W O 0.3698(7) 0.965(2) 0.6022(15) 0.071(8) Uani 0.5 1 d . U P L 2
O22W O 0.3608(5) 1.0093(16) 0.4949(11) 0.039(5) Uani 0.5 1 d . U P M 2


_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
Gd1 O01W 2.362(11) . ?
Gd1 O01W 2.362(11) 2_656 ?
Gd1 O04W 2.368(10) . ?
Gd1 O04W 2.368(13) 2_656 ?
Gd1 O03W 2.376(9) . ?
Gd1 O03W 2.376(11) 2_656 ?
Gd1 O02W 2.425(11) . ?
Gd1 O02W 2.425(12) 2_656 ?
Gd2 O05W 2.344(7) . ?
Gd2 O21B 2.35(2) 4_556 ?
Gd2 O11A 2.359(15) . ?
Gd2 O24B 2.366(16) 4_556 ?
Gd2 O06W 2.367(9) . ?
Gd2 O42A 2.367(13) 4_556 ?
Gd2 O07W 2.369(10) . ?
Gd2 O11B 2.379(14) . ?
Gd2 O08W 2.381(7) . ?
O1A C11A 1.34(2) . ?
O1A H1A 0.8400 . ?
C10A C42A 1.50(3) . ?
C10A C16A 1.51(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.42(2) . ?
C11A C16A 1.43(2) . ?
C12A C13A 1.43(3) . ?
C12A C20A 1.50(2) . ?
C13A C14A 1.31(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.36(3) . ?
C14A S1A 1.830(18) . ?
C15A C16A 1.37(2) . ?
C15A H15A 0.9500 . ?
S1A O13A 1.395(15) . ?
S1A O12A 1.435(14) . ?
S1A O11A 1.465(15) . ?
O2A C21A 1.40(2) . ?
O2A H2A 0.8400 . ?
C20A C26A 1.49(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.37(3) . ?
C21A C26A 1.38(3) . ?
C22A C23A 1.42(3) . ?
C22A C30A 1.55(2) . ?
C23A C24A 1.39(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.40(3) . ?
C24A S2A 1.79(2) . ?
C25A C26A 1.41(3) . ?
C25A H25A 0.9500 . ?
S2A O23A 1.39(2) . ?
S2A O21A 1.453(16) . ?
S2A O22A 1.467(18) . ?
O3A C31A 1.37(2) . ?
O3A H3A 0.8400 . ?
C30A C36A 1.48(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.41(3) . ?
C31A C36A 1.45(3) . ?
C32A C33A 1.36(3) . ?
C32A C40A 1.48(3) . ?
C33A C34A 1.38(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.42(3) . ?
C34A S3A 1.759(14) . ?
C35A C36A 1.37(3) . ?
C35A H35A 0.9500 . ?
S3A O32A 1.431(15) . ?
S3A O34A 1.440(14) . ?
S3A O36A 1.449(14) . ?
S3A O31A 1.467(15) . ?
S3A O33A 1.470(16) . ?
S3A O35A 1.478(15) . ?
O4A C41A 1.37(2) . ?
O4A H4A 0.8400 . ?
C40A C46A 1.55(2) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C46A 1.40(3) . ?
C41A C42A 1.43(2) . ?
C42A C43A 1.41(3) . ?
C43A C44A 1.31(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.46(3) . ?
C44A S4A 1.770(18) . ?
C45A C46A 1.37(3) . ?
C45A H45A 0.9500 . ?
S4A O41A 1.418(16) . ?
S4A O43A 1.419(15) . ?
S4A O42A 1.491(15) . ?
O1B C11B 1.36(2) . ?
O1B H1B 0.8400 . ?
C10B C42B 1.53(3) . ?
C10B C16B 1.55(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C16B 1.38(3) . ?
C11B C12B 1.40(2) . ?
C12B C13B 1.38(3) . ?
C12B C20B 1.54(2) . ?
C13B C14B 1.41(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.33(3) . ?
C14B S1B 1.785(17) . ?
C15B C16B 1.43(3) . ?
C15B H15B 0.9500 . ?
S1B O13B 1.430(15) . ?
S1B O12B 1.452(16) . ?
S1B O11B 1.471(18) . ?
O2B C21B 1.40(2) . ?
O2B H2B 0.8400 . ?
C20B C26B 1.54(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C26B 1.33(3) . ?
C21B C22B 1.43(3) . ?
C22B C23B 1.39(2) . ?
C22B C30B 1.49(3) . ?
C23B C24B 1.46(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.50(2) . ?
C24B S2B 1.602(16) . ?
C25B C26B 1.43(2) . ?
C25B H25B 0.9500 . ?
S2B O26B 1.475(14) . ?
S2B O25B 1.484(13) . ?
S2B O22B 1.485(15) . ?
S2B O21B 1.493(15) . ?
S2B O23B 1.497(14) . ?
S2B O24B 1.519(14) . ?
O3B C31B 1.38(2) . ?
O3B H3B 0.8400 . ?
C30B C36B 1.52(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.40(3) . ?
C31B C36B 1.40(3) . ?
C32B C33B 1.36(3) . ?
C32B C40B 1.52(2) . ?
C33B C34B 1.38(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.36(3) . ?
C34B S3B 1.803(16) . ?
C35B C36B 1.39(3) . ?
C35B H35B 0.9500 . ?
S3B O34B 1.417(15) . ?
S3B O32B 1.428(14) . ?
S3B O33B 1.452(15) . ?
S3B O36B 1.456(16) . ?
S3B O31B 1.462(14) . ?
S3B O35B 1.473(16) . ?
O4B C41B 1.33(2) . ?
O4B H4B 0.8400 . ?
C40B C46B 1.54(2) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.38(3) . ?
C41B C46B 1.41(3) . ?
C42B C43B 1.42(2) . ?
C43B C44B 1.39(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.41(3) . ?
C44B S4B 1.73(2) . ?
C45B C46B 1.42(3) . ?
C45B H45B 0.9500 . ?
S4B O43B 1.37(2) . ?
S4B O41B 1.414(15) . ?
S4B O42B 1.489(18) . ?
N1 C2 1.317(17) . ?
N1 C5 1.381(17) . ?
N1 C6 1.480(16) . ?
C2 N3 1.337(17) . ?
C2 H2 0.9500 . ?
N3 C4 1.368(17) . ?
N3 C10 1.459(16) . ?
C4 C5 1.344(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.524(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.513(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 H10G 0.9800 . ?
O01W H01A 0.8501 . ?
O01W H01B 0.8500 . ?
O02W H02A 0.8500 . ?
O02W H02B 0.8501 . ?
O03W H03A 0.8499 . ?
O03W H03B 0.8499 . ?
O04W H04A 0.8499 . ?
O04W H04B 0.8498 . ?
O05W H05A 0.8499 . ?
O05W H05B 0.8499 . ?
O06W H06A 0.8503 . ?
O06W H06B 0.8501 . ?
O07W H07A 0.8501 . ?
O07W H07B 0.8499 . ?
O08W H08A 0.8499 . ?
O08W H08B 0.8501 . ?

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
O01W Gd1 O01W 130.4(6) . 2_656 ?
O01W Gd1 O04W 75.1(3) . . ?
O01W Gd1 O04W 142.9(3) 2_656 . ?
O01W Gd1 O04W 142.9(3) . 2_656 ?
O01W Gd1 O04W 75.1(4) 2_656 2_656 ?
O04W Gd1 O04W 99.8(4) . 2_656 ?
O01W Gd1 O03W 71.8(3) . . ?
O01W Gd1 O03W 76.6(4) 2_656 . ?
O04W Gd1 O03W 90.9(2) . . ?
O04W Gd1 O03W 145.24(18) 2_656 . ?
O01W Gd1 O03W 76.6(5) . 2_656 ?
O01W Gd1 O03W 71.8(3) 2_656 2_656 ?
O04W Gd1 O03W 145.2(4) . 2_656 ?
O04W Gd1 O03W 90.9(3) 2_656 2_656 ?
O03W Gd1 O03W 99.0(5) . 2_656 ?
O01W Gd1 O02W 130.3(3) . . ?
O01W Gd1 O02W 71.7(3) 2_656 . ?
O04W Gd1 O02W 71.3(3) . . ?
O04W Gd1 O02W 79.0(4) 2_656 . ?
O03W Gd1 O02W 73.3(3) . . ?
O03W Gd1 O02W 143.5(5) 2_656 . ?
O01W Gd1 O02W 71.7(2) . 2_656 ?
O01W Gd1 O02W 130.3(3) 2_656 2_656 ?
O04W Gd1 O02W 79.0(3) . 2_656 ?
O04W Gd1 O02W 71.3(3) 2_656 2_656 ?
O03W Gd1 O02W 143.5(3) . 2_656 ?
O03W Gd1 O02W 73.3(3) 2_656 2_656 ?
O02W Gd1 O02W 133.2(5) . 2_656 ?
O05W Gd2 O21B 67.8(8) . 4_556 ?
O05W Gd2 O11A 75.5(4) . . ?
O21B Gd2 O11A 68.4(9) 4_556 . ?
O05W Gd2 O24B 83.4(5) . 4_556 ?
O21B Gd2 O24B 19.0(7) 4_556 4_556 ?
O11A Gd2 O24B 82.1(6) . 4_556 ?
O05W Gd2 O06W 88.8(3) . . ?
O21B Gd2 O06W 81.5(7) 4_556 . ?
O11A Gd2 O06W 149.5(6) . . ?
O24B Gd2 O06W 70.0(6) 4_556 . ?
O05W Gd2 O42A 145.7(5) . 4_556 ?
O21B Gd2 O42A 136.5(9) 4_556 4_556 ?
O11A Gd2 O42A 131.0(5) . 4_556 ?
O06W Gd2 O42A 75.2(4) . 4_556 ?
O05W Gd2 O07W 101.9(3) . . ?
O21B Gd2 O07W 139.4(7) 4_556 . ?
O11A Gd2 O07W 71.0(6) . . ?
O24B Gd2 O07W 150.1(6) 4_556 . ?
O06W Gd2 O07W 138.8(3) . . ?
O42A Gd2 O07W 73.9(4) 4_556 . ?
O05W Gd2 O11B 72.6(6) . . ?
O21B Gd2 O11B 132.6(9) 4_556 . ?
O11A Gd2 O11B 124.9(8) . . ?
O24B Gd2 O11B 135.5(7) 4_556 . ?
O06W Gd2 O11B 72.5(6) . . ?
O42A Gd2 O11B 73.7(6) 4_556 . ?
O07W Gd2 O11B 73.1(6) . . ?
O05W Gd2 O08W 143.4(3) . . ?
O21B Gd2 O08W 79.5(8) 4_556 . ?
O11A Gd2 O08W 77.5(5) . . ?
O24B Gd2 O08W 68.7(5) 4_556 . ?
O06W Gd2 O08W 102.7(3) . . ?
O42A Gd2 O08W 70.7(5) 4_556 . ?
O07W Gd2 O08W 92.1(3) . . ?
O11B Gd2 O08W 144.0(6) . . ?
C11A O1A H1A 109.5 . . ?
C42A C10A C16A 110.0(14) . . ?
C42A C10A H10A 109.7 . . ?
C16A C10A H10A 109.7 . . ?
C42A C10A H10B 109.7 . . ?
C16A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
O1A C11A C12A 120.1(16) . . ?
O1A C11A C16A 118.5(15) . . ?
C12A C11A C16A 121.3(15) . . ?
C11A C12A C13A 116.3(17) . . ?
C11A C12A C20A 123.1(15) . . ?
C13A C12A C20A 120.6(17) . . ?
C14A C13A C12A 119.4(19) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C13A C14A C15A 125.9(18) . . ?
C13A C14A S1A 117.1(14) . . ?
C15A C14A S1A 116.9(14) . . ?
C14A C15A C16A 118.8(17) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C15A C16A C11A 118.1(14) . . ?
C15A C16A C10A 122.2(14) . . ?
C11A C16A C10A 119.5(14) . . ?
O13A S1A O12A 112.6(11) . . ?
O13A S1A O11A 111.9(12) . . ?
O12A S1A O11A 110.0(12) . . ?
O13A S1A C14A 109.7(8) . . ?
O12A S1A C14A 107.5(7) . . ?
O11A S1A C14A 104.7(8) . . ?
S1A O11A Gd2 144.5(10) . . ?
C21A O2A H2A 109.5 . . ?
C26A C20A C12A 113.0(14) . . ?
C26A C20A H20A 109.0 . . ?
C12A C20A H20A 109.0 . . ?
C26A C20A H20B 109.0 . . ?
C12A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C22A C21A C26A 123.3(18) . . ?
C22A C21A O2A 119.2(15) . . ?
C26A C21A O2A 117.5(18) . . ?
C21A C22A C23A 118.6(17) . . ?
C21A C22A C30A 123.8(16) . . ?
C23A C22A C30A 117.5(17) . . ?
C24A C23A C22A 118.2(19) . . ?
C24A C23A H23A 120.9 . . ?
C22A C23A H23A 120.9 . . ?
C23A C24A C25A 123(2) . . ?
C23A C24A S2A 119.8(17) . . ?
C25A C24A S2A 117.5(15) . . ?
C24A C25A C26A 118.0(17) . . ?
C24A C25A H25A 121.0 . . ?
C26A C25A H25A 121.0 . . ?
C21A C26A C25A 119.0(18) . . ?
C21A C26A C20A 122.2(17) . . ?
C25A C26A C20A 118.8(16) . . ?
O23A S2A O21A 113.1(13) . . ?
O23A S2A O22A 110.6(12) . . ?
O21A S2A O22A 112.7(11) . . ?
O23A S2A C24A 107.2(12) . . ?
O21A S2A C24A 108.0(10) . . ?
O22A S2A C24A 104.7(9) . . ?
C31A O3A H3A 109.5 . . ?
C36A C30A C22A 110.8(15) . . ?
C36A C30A H30A 109.5 . . ?
C22A C30A H30A 109.5 . . ?
C36A C30A H30B 109.5 . . ?
C22A C30A H30B 109.5 . . ?
H30A C30A H30B 108.1 . . ?
O3A C31A C32A 118.2(17) . . ?
O3A C31A C36A 119.8(15) . . ?
C32A C31A C36A 121.9(17) . . ?
C33A C32A C31A 117.1(17) . . ?
C33A C32A C40A 120.0(17) . . ?
C31A C32A C40A 122.9(18) . . ?
C32A C33A C34A 123.3(17) . . ?
C32A C33A H33A 118.3 . . ?
C34A C33A H33A 118.3 . . ?
C33A C34A C35A 119.3(15) . . ?
C33A C34A S3A 122.3(14) . . ?
C35A C34A S3A 118.3(13) . . ?
C36A C35A C34A 120.9(17) . . ?
C36A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C35A C36A C31A 117.5(17) . . ?
C35A C36A C30A 122.3(18) . . ?
C31A C36A C30A 120.2(17) . . ?
O34A S3A O36A 118.6(19) . . ?
O32A S3A O31A 112.1(18) . . ?
O32A S3A O33A 111.3(18) . . ?
O31A S3A O33A 104.9(19) . . ?
O34A S3A O35A 107.0(16) . . ?
O36A S3A O35A 106.5(16) . . ?
O32A S3A C34A 114.1(18) . . ?
O34A S3A C34A 110.8(14) . . ?
O36A S3A C34A 107.7(12) . . ?
O31A S3A C34A 104.0(15) . . ?
O33A S3A C34A 109.9(15) . . ?
O35A S3A C34A 105.4(14) . . ?
C41A O4A H4A 109.5 . . ?
C32A C40A C46A 110.1(13) . . ?
C32A C40A H40A 109.7 . . ?
C46A C40A H40A 109.7 . . ?
C32A C40A H40B 109.7 . . ?
C46A C40A H40B 109.7 . . ?
H40A C40A H40B 108.2 . . ?
O4A C41A C46A 117.4(14) . . ?
O4A C41A C42A 120.1(15) . . ?
C46A C41A C42A 122.5(16) . . ?
C43A C42A C41A 115.5(17) . . ?
C43A C42A C10A 122.3(15) . . ?
C41A C42A C10A 122.2(15) . . ?
C44A C43A C42A 123.2(16) . . ?
C44A C43A H43A 118.4 . . ?
C42A C43A H43A 118.4 . . ?
C43A C44A C45A 120.8(16) . . ?
C43A C44A S4A 124.1(13) . . ?
C45A C44A S4A 115.1(15) . . ?
C46A C45A C44A 119.0(17) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
C45A C46A C41A 118.9(15) . . ?
C45A C46A C40A 117.7(18) . . ?
C41A C46A C40A 123.1(17) . . ?
O41A S4A O43A 110.7(10) . . ?
O41A S4A O42A 116.1(11) . . ?
O43A S4A O42A 110.6(9) . . ?
O41A S4A C44A 107.0(9) . . ?
O43A S4A C44A 108.2(9) . . ?
O42A S4A C44A 103.7(9) . . ?
S4A O42A Gd2 146.4(9) . 4_546 ?
C11B O1B H1B 109.5 . . ?
C42B C10B C16B 110.3(14) . . ?
C42B C10B H10C 109.6 . . ?
C16B C10B H10C 109.6 . . ?
C42B C10B H10D 109.6 . . ?
C16B C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
O1B C11B C16B 118.0(14) . . ?
O1B C11B C12B 121.4(16) . . ?
C16B C11B C12B 120.6(16) . . ?
C13B C12B C11B 119.9(15) . . ?
C13B C12B C20B 118.2(15) . . ?
C11B C12B C20B 121.8(15) . . ?
C12B C13B C14B 118.2(15) . . ?
C12B C13B H13B 120.9 . . ?
C14B C13B H13B 120.9 . . ?
C15B C14B C13B 123.1(17) . . ?
C15B C14B S1B 120.2(13) . . ?
C13B C14B S1B 116.7(13) . . ?
C14B C15B C16B 119.0(16) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C11B C16B C15B 119.1(14) . . ?
C11B C16B C10B 123.1(15) . . ?
C15B C16B C10B 117.7(15) . . ?
O13B S1B O12B 115.6(10) . . ?
O13B S1B O11B 108.4(12) . . ?
O12B S1B O11B 110.9(11) . . ?
O13B S1B C14B 107.6(8) . . ?
O12B S1B C14B 109.3(8) . . ?
O11B S1B C14B 104.4(9) . . ?
S1B O11B Gd2 144.3(12) . . ?
C21B O2B H2B 109.5 . . ?
C26B C20B C12B 110.1(13) . . ?
C26B C20B H20C 109.6 . . ?
C12B C20B H20C 109.6 . . ?
C26B C20B H20D 109.6 . . ?
C12B C20B H20D 109.6 . . ?
H20C C20B H20D 108.2 . . ?
C26B C21B O2B 116.8(16) . . ?
C26B C21B C22B 123.9(16) . . ?
O2B C21B C22B 119.3(16) . . ?
C23B C22B C21B 116.1(16) . . ?
C23B C22B C30B 119.6(15) . . ?
C21B C22B C30B 124.2(15) . . ?
C22B C23B C24B 127.1(15) . . ?
C22B C23B H23B 116.4 . . ?
C24B C23B H23B 116.4 . . ?
C23B C24B C25B 110.2(13) . . ?
C23B C24B S2B 125.7(13) . . ?
C25B C24B S2B 123.9(14) . . ?
C26B C25B C24B 123.0(17) . . ?
C26B C25B H25B 118.5 . . ?
C24B C25B H25B 118.5 . . ?
C21B C26B C25B 119.6(16) . . ?
C21B C26B C20B 122.5(14) . . ?
C25B C26B C20B 117.9(16) . . ?
O26B S2B O25B 114.3(13) . . ?
O22B S2B O21B 117.4(15) . . ?
O22B S2B O23B 114.6(16) . . ?
O21B S2B O23B 113.0(16) . . ?
O26B S2B O24B 113.9(13) . . ?
O25B S2B O24B 111.7(12) . . ?
O26B S2B C24B 108.0(10) . . ?
O25B S2B C24B 105.2(10) . . ?
O22B S2B C24B 103.0(12) . . ?
O21B S2B C24B 104.7(13) . . ?
O23B S2B C24B 101.6(12) . . ?
O24B S2B C24B 102.6(10) . . ?
S2B O21B Gd2 142.5(18) . 4_546 ?
S2B O24B Gd2 138.9(12) . 4_546 ?
C31B O3B H3B 109.5 . . ?
C22B C30B C36B 114.6(16) . . ?
C22B C30B H30C 108.6 . . ?
C36B C30B H30C 108.6 . . ?
C22B C30B H30D 108.6 . . ?
C36B C30B H30D 108.6 . . ?
H30C C30B H30D 107.6 . . ?
O3B C31B C32B 122.0(16) . . ?
O3B C31B C36B 116.5(18) . . ?
C32B C31B C36B 121.5(18) . . ?
C33B C32B C31B 119.5(16) . . ?
C33B C32B C40B 119.5(17) . . ?
C31B C32B C40B 120.9(18) . . ?
C32B C33B C34B 118.6(17) . . ?
C32B C33B H33B 120.7 . . ?
C34B C33B H33B 120.7 . . ?
C35B C34B C33B 123.4(16) . . ?
C35B C34B S3B 119.4(13) . . ?
C33B C34B S3B 117.2(13) . . ?
C34B C35B C36B 119.1(15) . . ?
C34B C35B H35B 120.4 . . ?
C36B C35B H35B 120.4 . . ?
C35B C36B C31B 117.9(18) . . ?
C35B C36B C30B 119.2(16) . . ?
C31B C36B C30B 122.9(18) . . ?
O32B S3B O33B 114.2(15) . . ?
O34B S3B O36B 113(2) . . ?
O32B S3B O31B 112.5(16) . . ?
O33B S3B O31B 109.9(16) . . ?
O34B S3B O35B 114(2) . . ?
O36B S3B O35B 108.0(18) . . ?
O34B S3B C34B 109.8(16) . . ?
O32B S3B C34B 109.1(12) . . ?
O33B S3B C34B 105.9(12) . . ?
O36B S3B C34B 107.0(14) . . ?
O31B S3B C34B 104.5(12) . . ?
O35B S3B C34B 103.7(15) . . ?
C41B O4B H4B 109.5 . . ?
C32B C40B C46B 114.3(15) . . ?
C32B C40B H40C 108.7 . . ?
C46B C40B H40C 108.7 . . ?
C32B C40B H40D 108.7 . . ?
C46B C40B H40D 108.7 . . ?
H40C C40B H40D 107.6 . . ?
O4B C41B C42B 123.3(17) . . ?
O4B C41B C46B 116.3(17) . . ?
C42B C41B C46B 120.4(18) . . ?
C41B C42B C43B 117.9(17) . . ?
C41B C42B C10B 122.4(16) . . ?
C43B C42B C10B 119.4(16) . . ?
C44B C43B C42B 122.6(17) . . ?
C44B C43B H43B 118.7 . . ?
C42B C43B H43B 118.7 . . ?
C43B C44B C45B 119.3(18) . . ?
C43B C44B S4B 120.5(16) . . ?
C45B C44B S4B 120.1(15) . . ?
C44B C45B C46B 118.6(17) . . ?
C44B C45B H45B 120.7 . . ?
C46B C45B H45B 120.7 . . ?
C41B C46B C45B 121.2(17) . . ?
C41B C46B C40B 120.9(18) . . ?
C45B C46B C40B 117.9(17) . . ?
O43B S4B O41B 113.9(12) . . ?
O43B S4B O42B 114.6(14) . . ?
O41B S4B O42B 110.7(9) . . ?
O43B S4B C44B 105.6(10) . . ?
O41B S4B C44B 106.3(10) . . ?
O42B S4B C44B 104.8(10) . . ?
C2 N1 C5 107(2) . . ?
C2 N1 C6 128(2) . . ?
C5 N1 C6 124(2) . . ?
N1 C2 N3 112(2) . . ?
N1 C2 H2 123.8 . . ?
N3 C2 H2 123.8 . . ?
C2 N3 C4 104(2) . . ?
C2 N3 C10 129(2) . . ?
C4 N3 C10 127(2) . . ?
C5 C4 N3 111(2) . . ?
C5 C4 H4 124.5 . . ?
N3 C4 H4 124.5 . . ?
C4 C5 N1 106(2) . . ?
C4 C5 H5 127.2 . . ?
N1 C5 H5 127.2 . . ?
N1 C6 C7 110.0(14) . . ?
N1 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 112(2) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 109(2) . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10E 109.5 . . ?
N3 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
N3 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
Gd1 O01W H01A 120.2 . . ?
Gd1 O01W H01B 120.0 . . ?
H01A O01W H01B 108.3 . . ?
Gd1 O02W H02A 115.5 . . ?
Gd1 O02W H02B 114.8 . . ?
H02A O02W H02B 108.3 . . ?
Gd1 O03W H03A 118.1 . . ?
Gd1 O03W H03B 118.3 . . ?
H03A O03W H03B 108.3 . . ?
Gd1 O04W H04A 120.7 . . ?
Gd1 O04W H04B 120.9 . . ?
H04A O04W H04B 108.3 . . ?
Gd2 O05W H05A 121.0 . . ?
Gd2 O05W H05B 121.4 . . ?
H05A O05W H05B 108.3 . . ?
Gd2 O06W H06A 120.6 . . ?
Gd2 O06W H06B 120.5 . . ?
H06A O06W H06B 108.3 . . ?
Gd2 O07W H07A 119.2 . . ?
Gd2 O07W H07B 119.0 . . ?
H07A O07W H07B 108.3 . . ?
Gd2 O08W H08A 118.1 . . ?
Gd2 O08W H08B 118.5 . . ?
H08A O08W H08B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C11A C12A C13A -175.3(17) . . . . ?
C16A C11A C12A C13A 1(2) . . . . ?
O1A C11A C12A C20A 2(3) . . . . ?
C16A C11A C12A C20A 179.1(16) . . . . ?
C11A C12A C13A C14A -5(3) . . . . ?
C20A C12A C13A C14A 177.6(16) . . . . ?
C12A C13A C14A C15A 5(3) . . . . ?
C12A C13A C14A S1A -172.7(13) . . . . ?
C13A C14A C15A C16A -1(3) . . . . ?
S1A C14A C15A C16A 176.3(12) . . . . ?
C14A C15A C16A C11A -2(2) . . . . ?
C14A C15A C16A C10A 174.0(15) . . . . ?
O1A C11A C16A C15A 178.7(16) . . . . ?
C12A C11A C16A C15A 2(2) . . . . ?
O1A C11A C16A C10A 2(2) . . . . ?
C12A C11A C16A C10A -174.4(16) . . . . ?
C42A C10A C16A C15A -97.4(18) . . . . ?
C42A C10A C16A C11A 78.8(18) . . . . ?
C13A C14A S1A O13A -150.6(15) . . . . ?
C15A C14A S1A O13A 31.7(16) . . . . ?
C13A C14A S1A O12A 86.6(17) . . . . ?
C15A C14A S1A O12A -91.1(15) . . . . ?
C13A C14A S1A O11A -30.4(18) . . . . ?
C15A C14A S1A O11A 151.9(15) . . . . ?
O13A S1A O11A Gd2 -94(2) . . . . ?
O12A S1A O11A Gd2 32(2) . . . . ?
C14A S1A O11A Gd2 147(2) . . . . ?
C11A C12A C20A C26A -88(2) . . . . ?
C13A C12A C20A C26A 90(2) . . . . ?
C26A C21A C22A C23A 0(3) . . . . ?
O2A C21A C22A C23A -179.7(15) . . . . ?
C26A C21A C22A C30A -179.4(16) . . . . ?
O2A C21A C22A C30A 1(2) . . . . ?
C21A C22A C23A C24A 3(3) . . . . ?
C30A C22A C23A C24A -177.9(17) . . . . ?
C22A C23A C24A C25A -4(3) . . . . ?
C22A C23A C24A S2A 176.0(14) . . . . ?
C23A C24A C25A C26A 3(3) . . . . ?
S2A C24A C25A C26A -177.5(14) . . . . ?
C22A C21A C26A C25A -1(3) . . . . ?
O2A C21A C26A C25A 178.2(15) . . . . ?
C22A C21A C26A C20A -178.8(16) . . . . ?
O2A C21A C26A C20A 1(2) . . . . ?
C24A C25A C26A C21A 0(3) . . . . ?
C24A C25A C26A C20A 177.7(16) . . . . ?
C12A C20A C26A C21A 92(2) . . . . ?
C12A C20A C26A C25A -86(2) . . . . ?
C23A C24A S2A O23A 63(2) . . . . ?
C25A C24A S2A O23A -116.8(18) . . . . ?
C23A C24A S2A O21A -174.9(16) . . . . ?
C25A C24A S2A O21A 5.4(19) . . . . ?
C23A C24A S2A O22A -54.6(19) . . . . ?
C25A C24A S2A O22A 125.8(16) . . . . ?
C21A C22A C30A C36A -90(2) . . . . ?
C23A C22A C30A C36A 91(2) . . . . ?
O3A C31A C32A C33A 179.8(14) . . . . ?
C36A C31A C32A C33A -1(2) . . . . ?
O3A C31A C32A C40A -4(2) . . . . ?
C36A C31A C32A C40A 175.2(15) . . . . ?
C31A C32A C33A C34A 2(2) . . . . ?
C40A C32A C33A C34A -174.8(16) . . . . ?
C32A C33A C34A C35A -1(3) . . . . ?
C32A C33A C34A S3A 175.0(14) . . . . ?
C33A C34A C35A C36A 0(3) . . . . ?
S3A C34A C35A C36A -176.2(14) . . . . ?
C34A C35A C36A C31A 0(3) . . . . ?
C34A C35A C36A C30A 178.2(16) . . . . ?
O3A C31A C36A C35A 179.3(15) . . . . ?
C32A C31A C36A C35A 0(3) . . . . ?
O3A C31A C36A C30A 1(2) . . . . ?
C32A C31A C36A C30A -177.8(15) . . . . ?
C22A C30A C36A C35A -93(2) . . . . ?
C22A C30A C36A C31A 85(2) . . . . ?
C33A C34A S3A O32A -82(3) . . . . ?
C35A C34A S3A O32A 94(3) . . . . ?
C33A C34A S3A O34A 154(2) . . . . ?
C35A C34A S3A O34A -29(2) . . . . ?
C33A C34A S3A O36A 23(2) . . . . ?
C35A C34A S3A O36A -161(2) . . . . ?
C33A C34A S3A O31A 155(2) . . . . ?
C35A C34A S3A O31A -28(2) . . . . ?
C33A C34A S3A O33A 44(3) . . . . ?
C35A C34A S3A O33A -140(3) . . . . ?
C33A C34A S3A O35A -90(2) . . . . ?
C35A C34A S3A O35A 86(2) . . . . ?
C33A C32A C40A C46A 89(2) . . . . ?
C31A C32A C40A C46A -87(2) . . . . ?
O4A C41A C42A C43A 175.1(15) . . . . ?
C46A C41A C42A C43A -3(2) . . . . ?
O4A C41A C42A C10A -4(3) . . . . ?
C46A C41A C42A C10A 178.3(15) . . . . ?
C16A C10A C42A C43A 81(2) . . . . ?
C16A C10A C42A C41A -99.9(18) . . . . ?
C41A C42A C43A C44A 4(3) . . . . ?
C10A C42A C43A C44A -177.2(17) . . . . ?
C42A C43A C44A C45A -4(3) . . . . ?
C42A C43A C44A S4A 176.7(14) . . . . ?
C43A C44A C45A C46A 3(3) . . . . ?
S4A C44A C45A C46A -177.7(14) . . . . ?
C44A C45A C46A C41A -2(3) . . . . ?
C44A C45A C46A C40A 172.8(16) . . . . ?
O4A C41A C46A C45A -175.9(16) . . . . ?
C42A C41A C46A C45A 2(3) . . . . ?
O4A C41A C46A C40A 10(2) . . . . ?
C42A C41A C46A C40A -172.4(16) . . . . ?
C32A C40A C46A C45A -75(2) . . . . ?
C32A C40A C46A C41A 99(2) . . . . ?
C43A C44A S4A O41A -146.1(17) . . . . ?
C45A C44A S4A O41A 34.5(17) . . . . ?
C43A C44A S4A O43A 94.6(17) . . . . ?
C45A C44A S4A O43A -84.8(15) . . . . ?
C43A C44A S4A O42A -22.9(19) . . . . ?
C45A C44A S4A O42A 157.7(14) . . . . ?
O41A S4A O42A Gd2 -95(2) . . . 4_546 ?
O43A S4A O42A Gd2 33(2) . . . 4_546 ?
C44A S4A O42A Gd2 148.4(18) . . . 4_546 ?
O1B C11B C12B C13B 177.3(15) . . . . ?
C16B C11B C12B C13B -1(2) . . . . ?
O1B C11B C12B C20B -6(2) . . . . ?
C16B C11B C12B C20B 175.3(15) . . . . ?
C11B C12B C13B C14B 0(2) . . . . ?
C20B C12B C13B C14B -176.9(15) . . . . ?
C12B C13B C14B C15B 1(3) . . . . ?
C12B C13B C14B S1B 179.6(13) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
S1B C14B C15B C16B -179.1(12) . . . . ?
O1B C11B C16B C15B -176.9(15) . . . . ?
C12B C11B C16B C15B 2(2) . . . . ?
O1B C11B C16B C10B 6(2) . . . . ?
C12B C11B C16B C10B -175.1(16) . . . . ?
C14B C15B C16B C11B -1(2) . . . . ?
C14B C15B C16B C10B 176.3(16) . . . . ?
C42B C10B C16B C11B 100.5(19) . . . . ?
C42B C10B C16B C15B -76(2) . . . . ?
C15B C14B S1B O13B 52.8(19) . . . . ?
C13B C14B S1B O13B -125.6(15) . . . . ?
C15B C14B S1B O12B -73.4(17) . . . . ?
C13B C14B S1B O12B 108.2(14) . . . . ?
C15B C14B S1B O11B 167.9(17) . . . . ?
C13B C14B S1B O11B -10.5(17) . . . . ?
O13B S1B O11B Gd2 -71(3) . . . . ?
O12B S1B O11B Gd2 57(3) . . . . ?
C14B S1B O11B Gd2 174(2) . . . . ?
C13B C12B C20B C26B 78.1(19) . . . . ?
C11B C12B C20B C26B -98.6(18) . . . . ?
C26B C21B C22B C23B -2(2) . . . . ?
O2B C21B C22B C23B 178.8(14) . . . . ?
C26B C21B C22B C30B 179.3(17) . . . . ?
O2B C21B C22B C30B 0(2) . . . . ?
C21B C22B C23B C24B 0(3) . . . . ?
C30B C22B C23B C24B 178.5(16) . . . . ?
C22B C23B C24B C25B 0(2) . . . . ?
C22B C23B C24B S2B -175.1(14) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
S2B C24B C25B C26B 177.2(13) . . . . ?
O2B C21B C26B C25B -176.8(15) . . . . ?
C22B C21B C26B C25B 4(3) . . . . ?
O2B C21B C26B C20B 4(2) . . . . ?
C22B C21B C26B C20B -175.1(15) . . . . ?
C24B C25B C26B C21B -4(3) . . . . ?
C24B C25B C26B C20B 175.3(14) . . . . ?
C12B C20B C26B C21B 79(2) . . . . ?
C12B C20B C26B C25B -99.6(17) . . . . ?
C23B C24B S2B O26B -152.3(17) . . . . ?
C25B C24B S2B O26B 32.7(19) . . . . ?
C23B C24B S2B O25B 85.2(18) . . . . ?
C25B C24B S2B O25B -89.8(18) . . . . ?
C23B C24B S2B O22B 122.4(19) . . . . ?
C25B C24B S2B O22B -52.6(19) . . . . ?
C23B C24B S2B O21B -1(2) . . . . ?
C25B C24B S2B O21B -175.9(18) . . . . ?
C23B C24B S2B O23B -119(2) . . . . ?
C25B C24B S2B O23B 66(2) . . . . ?
C23B C24B S2B O24B -31.8(18) . . . . ?
C25B C24B S2B O24B 153.2(16) . . . . ?
O22B S2B O21B Gd2 100(3) . . . 4_546 ?
O23B S2B O21B Gd2 -36(3) . . . 4_546 ?
C24B S2B O21B Gd2 -146(3) . . . 4_546 ?
O26B S2B O24B Gd2 -96(2) . . . 4_546 ?
O25B S2B O24B Gd2 36(2) . . . 4_546 ?
C24B S2B O24B Gd2 147.9(19) . . . 4_546 ?
C23B C22B C30B C36B 96(2) . . . . ?
C21B C22B C30B C36B -85(2) . . . . ?
O3B C31B C32B C33B -179.4(17) . . . . ?
C36B C31B C32B C33B 2(3) . . . . ?
O3B C31B C32B C40B -3(3) . . . . ?
C36B C31B C32B C40B 178.4(16) . . . . ?
C31B C32B C33B C34B -2(3) . . . . ?
C40B C32B C33B C34B -179.0(18) . . . . ?
C32B C33B C34B C35B 3(3) . . . . ?
C32B C33B C34B S3B -179.4(15) . . . . ?
C33B C34B C35B C36B -2(3) . . . . ?
S3B C34B C35B C36B 179.9(14) . . . . ?
C34B C35B C36B C31B 2(3) . . . . ?
C34B C35B C36B C30B 179.0(17) . . . . ?
O3B C31B C36B C35B 179.8(15) . . . . ?
C32B C31B C36B C35B -2(3) . . . . ?
O3B C31B C36B C30B 3(2) . . . . ?
C32B C31B C36B C30B -178.8(17) . . . . ?
C22B C30B C36B C35B -89(2) . . . . ?
C22B C30B C36B C31B 88(2) . . . . ?
C35B C34B S3B O34B -20(3) . . . . ?
C33B C34B S3B O34B 162(3) . . . . ?
C35B C34B S3B O32B 129(2) . . . . ?
C33B C34B S3B O32B -49(2) . . . . ?
C35B C34B S3B O33B -107(2) . . . . ?
C33B C34B S3B O33B 75(2) . . . . ?
C35B C34B S3B O36B -144(2) . . . . ?
C33B C34B S3B O36B 38(3) . . . . ?
C35B C34B S3B O31B 9(2) . . . . ?
C33B C34B S3B O31B -169(2) . . . . ?
C35B C34B S3B O35B 102(3) . . . . ?
C33B C34B S3B O35B -76(3) . . . . ?
C33B C32B C40B C46B 91(2) . . . . ?
C31B C32B C40B C46B -86(2) . . . . ?
O4B C41B C42B C43B 179.8(16) . . . . ?
C46B C41B C42B C43B 0(2) . . . . ?
O4B C41B C42B C10B -7(3) . . . . ?
C46B C41B C42B C10B 173.7(16) . . . . ?
C16B C10B C42B C41B -82(2) . . . . ?
C16B C10B C42B C43B 91.3(19) . . . . ?
C41B C42B C43B C44B 0(3) . . . . ?
C10B C42B C43B C44B -173.0(17) . . . . ?
C42B C43B C44B C45B -2(3) . . . . ?
C42B C43B C44B S4B 175.7(14) . . . . ?
C43B C44B C45B C46B 2(3) . . . . ?
S4B C44B C45B C46B -175.4(14) . . . . ?
O4B C41B C46B C45B -179.5(16) . . . . ?
C42B C41B C46B C45B 0(3) . . . . ?
O4B C41B C46B C40B 2(2) . . . . ?
C42B C41B C46B C40B -178.5(15) . . . . ?
C44B C45B C46B C41B -1(3) . . . . ?
C44B C45B C46B C40B 177.3(16) . . . . ?
C32B C40B C46B C41B 86(2) . . . . ?
C32B C40B C46B C45B -93(2) . . . . ?
C43B C44B S4B O43B 38(2) . . . . ?
C45B C44B S4B O43B -144.8(19) . . . . ?
C43B C44B S4B O41B 159.0(16) . . . . ?
C45B C44B S4B O41B -23.5(19) . . . . ?
C43B C44B S4B O42B -83.7(18) . . . . ?
C45B C44B S4B O42B 93.7(18) . . . . ?
C5 N1 C2 N3 0.1(5) . . . . ?
C6 N1 C2 N3 179.8(5) . . . . ?
N1 C2 N3 C4 0.0(5) . . . . ?
N1 C2 N3 C10 -179.9(6) . . . . ?
C2 N3 C4 C5 -0.1(9) . . . . ?
C10 N3 C4 C5 179.8(8) . . . . ?
N3 C4 C5 N1 0.1(11) . . . . ?
C2 N1 C5 C4 -0.1(9) . . . . ?
C6 N1 C5 C4 -179.8(8) . . . . ?
C2 N1 C6 C7 -106(3) . . . . ?
C5 N1 C6 C7 73(3) . . . . ?
N1 C6 C7 C8 -178(3) . . . . ?
C6 C7 C8 C9 -60(4) . . . . ?

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
_geom_hbond_publ_flag
O1A H1A O2A 0.84 1.81 2.640(19) 170.4 . yes
O2A H2A O3A 0.84 1.68 2.512(18) 173.8 . yes
O3A H3A O4A 0.84 2.17 3.008(19) 174.1 . yes
O4A H4A O1A 0.84 1.90 2.71(2) 162.7 . yes
O1B H1B O2B 0.84 1.96 2.775(18) 162.1 . yes
O2B H2B O3B 0.84 1.80 2.638(17) 173.9 . yes
O3B H3B O4B 0.84 1.67 2.514(17) 177.7 . yes
O4B H4B O3A 0.84 1.70 2.511(13) 160.9 1_556 yes
O01W H01A S2A 0.85 3.02 3.864(11) 171.9 . yes
O01W H01A O22A 0.85 1.94 2.734(18) 155.4 . yes
O01W H01B S4B 0.85 2.90 3.712(10) 160.2 2_656 yes
O01W H01B O41B 0.85 1.91 2.721(13) 159.9 2_656 yes
O02W H02A O31A^a 0.85 2.18 2.720(17) 121.2 2_656 yes
O02W H02A O34A^b 0.85 2.10 2.68(3) 124.9 2_656 yes
O03W H03A O22A 0.85 2.10 2.768(18) 135.2 . yes
O03W H03B O42B 0.85 1.92 2.75(2) 165.0 . yes
O04W H04A O32A^a 0.85 2.05 2.88(4) 166.7 . yes
O04W H04A O35A^b 0.85 1.95 2.76(3) 159.9 . yes
O04W H04B O32B^a 0.85 1.78 2.62(2) 167.3 . yes
O04W H04B O35B^b 0.85 1.92 2.75(3) 163.6 . yes
O05W H05B O21A 0.85 2.34 2.886(18) 122.2 . yes
O05W H05B O25B^b 0.85 2.52 2.93(2) 110.8 4_556 yes
O06W H06A S1B 0.85 2.78 3.283(10) 119.1 . yes
O06W H06A O12B 0.85 2.09 2.851(17) 148.3 . yes
O06W H06B O13A 0.85 2.15 2.743(17) 126.1 4_556 yes
O06W H06B S2B 0.85 3.00 3.495(11) 119.2 4_556 yes
O06W H06B O23B^a 0.85 2.43 3.05(3) 131.0 4_556 yes
O07W H07A O23B^a 0.85 1.95 2.65(3) 137.6 . yes
O07W H07A O26B^b 0.85 2.09 2.558(19) 114.0 . yes
O07W H07B O43A 0.85 2.10 2.791(16) 138.8 4_556 yes
O08W H08A S1A 0.85 2.83 3.397(10) 125.5 . yes
O08W H08A O12A 0.85 1.99 2.774(19) 153.6 . yes
O08W H08B O09W 0.85 1.95 2.65(2) 139.0 4_556 yes
C2 H2 O22A 0.95 2.34 3.18(3) 147.9 . yes
C5 H5 O23B^a 0.95 2.41 3.35(4) 168.2 . yes
C7 H7B O35B^b 0.99 2.65 3.63(5) 171.0 . yes
C13A H13A O21B^a 0.95 2.62 3.52(4) 156.6 4_556 yes
C23A H23A O41B 0.95 2.57 3.47(3) 159.3 2_656 yes
C25A H25A O25B^b 0.95 2.23 3.14(2) 160.8 4_556 yes
C35A H35A O41B 0.95 2.45 3.36(2) 160.9 2_656 yes
C13B H13B O43A 0.95 2.59 3.45(2) 151.1 4_556 yes
C23B H23B O12A 0.95 2.67 3.59(2) 163.2 4_546 yes
C33B H33B O31A^a 0.95 2.52 3.43(4) 160.6 2_656 yes
C33B H33B O34A^b 0.95 2.43 3.35(3) 163.2 2_656 yes
C35B H35B O12A 0.95 2.45 3.36(2) 159.9 4_546 yes
C45B H45B O31A^a 0.95 2.38 3.30(3) 163.6 2_656 yes
C45B H45B O34A^b 0.95 2.49 3.40(3) 161.3 2_656 yes

_refine_diff_density_max         1.761
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.108



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2127102'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H20 O16 S4), C16 H20 N4, 2(Gd H16 O8), 27(H2 O)'
_chemical_formula_sum            'C72 H146 Gd2 N4 O75 S8'
_chemical_formula_weight         2838.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2391(6)
_cell_length_b                   18.4438(3)
_cell_length_c                   18.0440(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.361(3)
_cell_angle_gamma                90
_cell_volume                     5653.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22072
_cell_measurement_theta_min      3.516
_cell_measurement_theta_max      67.294
_diffrn_orient_matrix_UB_11      -0.0337177
_diffrn_orient_matrix_UB_12      -0.0022513
_diffrn_orient_matrix_UB_13      -0.0906189
_diffrn_orient_matrix_UB_21      -0.0573721
_diffrn_orient_matrix_UB_22      -0.0612107
_diffrn_orient_matrix_UB_23      0.0020859
_diffrn_orient_matrix_UB_31      -0.0630981
_diffrn_orient_matrix_UB_32      0.0568078
_diffrn_orient_matrix_UB_33      -0.0014716

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    9.900
_shelx_estimated_absorpt_T_min   0.087
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            58548
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.537
_diffrn_reflns_theta_max         67.282
_diffrn_reflns_theta_full        67.282
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10070
_reflns_number_gt                8598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10070
_refine_ls_number_parameters     682
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.59318(3) 0.19695(3) 0.45355(3) 0.04586(16) Uani 1 1 d . . . . .
O01W O 0.46259(8) 0.17324(7) 0.45014(8) 0.0423(12) Uani 1 1 d G . . . .
H01A H 0.432454 0.147991 0.411617 0.064 Uiso 1 1 d G U . . .
H01B H 0.454536 0.160992 0.491957 0.064 Uiso 1 1 d G U . . .
O02W O 0.59155(9) 0.21052(8) 0.58282(8) 0.0391(12) Uani 1 1 d G . . . .
H02A H 0.624446 0.198078 0.628093 0.059 Uiso 1 1 d G U . . .
H02B H 0.566064 0.247106 0.588984 0.059 Uiso 1 1 d G U . . .
O03W O 0.60031(9) 0.07195(8) 0.48125(10) 0.0593(17) Uani 1 1 d G . . . .
H03A H 0.569989 0.060916 0.505836 0.089 Uiso 1 1 d G U . . .
H03B H 0.637839 0.041478 0.493914 0.089 Uiso 1 1 d G U . . .
O04W O 0.52101(9) 0.13588(7) 0.32973(9) 0.0449(13) Uani 1 1 d G . . . .
H04A H 0.490170 0.156273 0.287684 0.067 Uiso 1 1 d G U . . .
H04B H 0.515033 0.090264 0.323835 0.067 Uiso 1 1 d G U . . .
O05W O 0.51810(8) 0.29007(7) 0.36848(8) 0.0516(14) Uani 1 1 d G . . . .
H05A H 0.469086 0.298972 0.348793 0.077 Uiso 1 1 d G U . . .
H05B H 0.541905 0.320255 0.349611 0.077 Uiso 1 1 d G U . . .
O06W O 0.66630(8) 0.30686(8) 0.49971(10) 0.0463(13) Uani 1 1 d G . . . .
H06A H 0.684749 0.310520 0.550079 0.069 Uiso 1 1 d G U . . .
H06B H 0.699577 0.324630 0.481758 0.069 Uiso 1 1 d G U . . .
O07W O 0.72770(8) 0.16532(9) 0.54061(11) 0.0502(14) Uani 1 1 d G . . . .
H07A H 0.749036 0.124342 0.556350 0.075 Uiso 1 1 d G U . . .
H07B H 0.759143 0.198102 0.567099 0.075 Uiso 1 1 d G U . . .
O08W O 0.66125(8) 0.21227(8) 0.36636(11) 0.083(3) Uani 1 1 d G . . . .
H08A H 0.709778 0.223450 0.383748 0.124 Uiso 1 1 d G U . . .
H08B H 0.652439 0.183288 0.327470 0.124 Uiso 1 1 d G U . . .
O09W O 0.41525(12) 0.38525(9) 0.06814(8) 0.0473(14) Uani 1 1 d G . . . .
H09A H 0.397488 0.365319 0.100601 0.071 Uiso 1 1 d G U . . .
H09B H 0.377505 0.406399 0.032151 0.071 Uiso 1 1 d G U . . .
O10W O 0.33469(11) 0.53256(8) 0.13769(10) 0.127(4) Uani 1 1 d G . . . .
H10A H 0.352445 0.493788 0.163781 0.190 Uiso 1 1 d G U . . .
H10B H 0.292513 0.522356 0.099342 0.190 Uiso 1 1 d G U . . .
O11W O 0.18726(11) -0.06449(9) 0.23899(13) 0.0358(11) Uani 1 1 d G . . . .
H11A H 0.186281 -0.051137 0.283706 0.054 Uiso 1 1 d G U . . .
H11B H 0.205098 -0.029717 0.219644 0.054 Uiso 1 1 d G U . . .
O12W O 0.35423(9) 0.07872(7) 0.34576(9) 0.0395(12) Uani 1 1 d G . . . .
H12A H 0.331708 0.062288 0.376101 0.059 Uiso 1 1 d G U . . .
H12B H 0.319725 0.084067 0.299470 0.059 Uiso 1 1 d G U . . .
O13W O 0.11189(14) -0.11961(11) 0.52054(17) 0.0461(13) Uani 1 1 d G . . . .
H13A H 0.135199 -0.080088 0.518870 0.069 Uiso 1 1 d G U . . .
H13B H 0.085070 -0.132410 0.473082 0.069 Uiso 1 1 d G U . . .
O14W O 0.21750(15) 0.63305(10) 0.53598(14) 0.0665(19) Uani 1 1 d G . . . .
H14A H 0.227863 0.597485 0.568147 0.100 Uiso 1 1 d G U . . .
H14B H 0.197070 0.666534 0.554516 0.100 Uiso 1 1 d G U . . .
O15W O 0.30252(15) 0.82943(7) 0.26935(16) 0.0382(11) Uani 1 1 d G . . . .
H15A H 0.274087 0.791626 0.255579 0.057 Uiso 1 1 d G U . . .
H15B H 0.272044 0.865666 0.263278 0.057 Uiso 1 1 d G U . . .
O16W O 0.18727(14) 0.73808(10) 0.09239(14) 0.0556(15) Uani 1 1 d G . . . .
H16A H 0.180386 0.739353 0.136501 0.083 Uiso 1 1 d G U . . .
H16B H 0.164046 0.700712 0.066992 0.083 Uiso 1 1 d G U . . .
O17W O 0.59733(9) 0.38916(8) 0.30684(10) 0.072(2) Uani 1 1 d G . . . .
H17A H 0.627710 0.371007 0.285527 0.107 Uiso 1 1 d G U . . .
H17B H 0.569029 0.420695 0.274778 0.107 Uiso 1 1 d G U . . .
O18W O 0.42036(10) 0.19203(8) 0.19305(8) 0.0478(13) Uani 1 1 d G . . . .
H18A H 0.400315 0.234250 0.187194 0.072 Uiso 1 1 d G U . . .
H18B H 0.385338 0.162609 0.165006 0.072 Uiso 1 1 d G U . . .
O19W O 0.51027(10) 0.32543(8) 0.60137(7) 0.084(2) Uani 1 1 d G . . . .
H19A H 0.484413 0.307333 0.627655 0.126 Uiso 1 1 d G U . . .
H19B H 0.545861 0.353185 0.631363 0.126 Uiso 1 1 d G U . . .
O20W O 0.35017(11) 0.61864(7) 0.26003(11) 0.087(2) Uani 1 1 d G U . . .
H20A H 0.316903 0.635067 0.278731 0.130 Uiso 1 1 d G U . . .
H20B H 0.329894 0.582868 0.230041 0.130 Uiso 1 1 d G U . . .
O21W O 0.5279(6) 0.0189(4) 0.5648(6) 0.033(2) Uani 0.5 1 d . . P A 1
O22W O 0.4815(7) 0.4880(5) 0.2143(6) 0.042(2) Uani 0.5 1 d . . P B 1
O23W O 0.5302(6) 0.4938(5) 0.1828(6) 0.041(2) Uani 0.5 1 d . . P C 2
C1 C 0.2831(5) 0.2521(4) 0.4502(5) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.233340 0.225347 0.428279 0.075 Uiso 1 1 calc R U . . .
H1B H 0.321106 0.231809 0.429029 0.075 Uiso 1 1 calc R U . . .
H1C H 0.303912 0.247797 0.508354 0.075 Uiso 1 1 calc R U . . .
N1 N 0.2693(3) 0.3290(3) 0.4277(3) 0.0318(12) Uani 1 1 d . . . . .
C2 C 0.3249(4) 0.3788(4) 0.4484(5) 0.0389(17) Uani 1 1 d . . . . .
H2A H 0.378938 0.370913 0.479370 0.047 Uiso 1 1 calc R U . . .
N2 N 0.2924(3) 0.4418(3) 0.4184(4) 0.0396(14) Uani 1 1 d . . . . .
C3 C 0.1994(4) 0.3607(4) 0.3836(4) 0.0348(16) Uani 1 1 d . . . . .
H3A H 0.149867 0.337092 0.361192 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2136(4) 0.4319(4) 0.3776(4) 0.0334(15) Uani 1 1 d . . . . .
H4A H 0.176261 0.467932 0.350418 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3313(6) 0.5140(5) 0.4327(8) 0.078(3) Uani 1 1 d . U . . .
H5A H 0.313267 0.542131 0.469575 0.093 Uiso 1 1 calc R U . . .
H5B H 0.315803 0.540945 0.381785 0.093 Uiso 1 1 calc R U . . .
C6 C 0.4186(5) 0.5070(4) 0.4671(6) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.4610(6) 0.4889(4) 0.4211(6) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.434000 0.480968 0.365733 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5421(6) 0.4816(4) 0.4526(6) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.570339 0.468998 0.419393 0.068 Uiso 1 1 calc R U . . .
O1 O -0.0202(3) 0.3344(2) 0.1392(2) 0.0266(9) Uani 1 1 d . . . . .
H1 H -0.032691 0.304606 0.168496 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0437(4) 0.4726(3) 0.1296(3) 0.0253(13) Uani 1 1 d . . . . .
H10C H 0.059722 0.499986 0.090805 0.030 Uiso 1 1 calc R U . . .
H10D H -0.012531 0.459440 0.103617 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0599(4) 0.3369(3) 0.1620(3) 0.0241(13) Uani 1 1 d . . . . .
C12 C 0.1091(4) 0.2757(3) 0.1918(3) 0.0233(13) Uani 1 1 d . . . . .
C13 C 0.1884(4) 0.2830(3) 0.2111(3) 0.0267(14) Uani 1 1 d . . . . .
H13 H 0.221470 0.242060 0.230633 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2220(4) 0.3492(4) 0.2029(4) 0.0307(15) Uani 1 1 d . . . . .
C15 C 0.1733(4) 0.4091(3) 0.1743(3) 0.0283(14) Uani 1 1 d . . . . .
H15 H 0.195803 0.454096 0.168282 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0933(4) 0.4039(3) 0.1547(3) 0.0237(13) Uani 1 1 d . . . . .
S1 S 0.32526(11) 0.35722(11) 0.23085(10) 0.0389(4) Uani 1 1 d . . . . .
O11 O 0.3457(3) 0.3245(3) 0.1673(3) 0.0417(12) Uani 1 1 d . . . . .
O12 O 0.3421(3) 0.4343(3) 0.2384(3) 0.0487(14) Uani 1 1 d . . . . .
O13 O 0.3589(3) 0.3178(4) 0.3052(3) 0.0655(19) Uani 1 1 d . . . . .
O2 O 0.0048(3) 0.2762(2) 0.2893(2) 0.0260(9) Uani 1 1 d . . . . .
H2 H -0.015405 0.296833 0.319439 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0749(4) 0.2017(3) 0.2008(3) 0.0248(13) Uani 1 1 d . . . . .
H20C H 0.017635 0.202072 0.169489 0.030 Uiso 1 1 calc R U . . .
H20D H 0.098964 0.164103 0.177713 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0502(4) 0.2196(3) 0.3287(3) 0.0222(12) Uani 1 1 d . . . . .
C22 C 0.0615(4) 0.2030(3) 0.4081(3) 0.0224(12) Uani 1 1 d . . . . .
C23 C 0.1075(4) 0.1421(3) 0.4421(3) 0.0229(12) Uani 1 1 d . . . . .
H23 H 0.114626 0.128249 0.494953 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1425(4) 0.1019(3) 0.3993(4) 0.0235(12) Uani 1 1 d . . . . .
C25 C 0.1332(4) 0.1215(3) 0.3215(3) 0.0246(13) Uani 1 1 d . . . . .
H25 H 0.158245 0.093984 0.293029 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0877(4) 0.1808(3) 0.2860(3) 0.0231(13) Uani 1 1 d . . . . .
S2 S 0.20254(9) 0.02678(7) 0.44382(8) 0.0241(3) Uani 1 1 d . . . . .
O21 O 0.1778(3) -0.0337(2) 0.3881(2) 0.0323(10) Uani 1 1 d . . . . .
O22 O 0.2831(3) 0.0483(2) 0.4557(3) 0.0345(11) Uani 1 1 d . . . . .
O23 O 0.1912(3) 0.0119(2) 0.5181(2) 0.0297(10) Uani 1 1 d . . . . .
O3 O -0.0635(3) 0.3625(2) 0.3707(2) 0.0253(9) Uani 1 1 d . . . . .
H3 H -0.077305 0.392139 0.332022 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0238(4) 0.2465(3) 0.4558(4) 0.0262(13) Uani 1 1 d . . . . .
H30A H 0.034402 0.222104 0.507555 0.031 Uiso 1 1 calc R U . . .
H30B H -0.033896 0.246986 0.426998 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0085(4) 0.3823(3) 0.4247(3) 0.0220(12) Uani 1 1 d . . . . .
C32 C 0.0368(4) 0.4536(3) 0.4358(3) 0.0208(12) Uani 1 1 d . . . . .
C33 C 0.1091(4) 0.4668(3) 0.4962(3) 0.0234(13) Uani 1 1 d . . . . .
H33 H 0.129002 0.514877 0.504961 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1523(4) 0.4115(3) 0.5434(3) 0.0239(13) Uani 1 1 d D . . . .
C35 C 0.1258(4) 0.3400(3) 0.5307(3) 0.0243(13) Uani 1 1 d . . . . .
H35 H 0.156962 0.302045 0.562327 0.029 Uiso 1 1 calc R U . . .
C36 C 0.0533(4) 0.3246(3) 0.4711(3) 0.0244(13) Uani 1 1 d . . . . .
S3 S 0.24376(10) 0.43028(8) 0.62080(9) 0.0313(4) Uani 1 1 d D . . . .
O31 O 0.2454(4) 0.5069(3) 0.6374(5) 0.032(2) Uiso 0.5 1 d D . P D 1
O32 O 0.2396(4) 0.3880(4) 0.6910(4) 0.032(2) Uiso 0.5 1 d D . P D 1
O33 O 0.3052(3) 0.4026(5) 0.5971(4) 0.025(2) Uiso 0.5 1 d D . P D 1
O34 O 0.2634(5) 0.5065(3) 0.6055(5) 0.041(2) Uiso 0.5 1 d D . P D 2
O35 O 0.2352(5) 0.4228(5) 0.6954(3) 0.035(2) Uiso 0.5 1 d D . P D 2
O36 O 0.3008(4) 0.3812(5) 0.6072(5) 0.039(3) Uiso 0.5 1 d D . P D 2
O4 O -0.0250(3) 0.4405(2) 0.2494(2) 0.0246(9) Uani 1 1 d . . . . .
H4 H -0.019642 0.412850 0.213990 0.037 Uiso 1 1 calc R U . . .
C40 C -0.0055(4) 0.5172(3) 0.3846(3) 0.0226(12) Uani 1 1 d . . . . .
H40A H -0.060811 0.503466 0.354079 0.027 Uiso 1 1 calc R U . . .
H40B H -0.005925 0.558609 0.419336 0.027 Uiso 1 1 calc R U . . .
C41 C 0.0205(4) 0.5001(3) 0.2573(3) 0.0220(12) Uani 1 1 d . . . . .
C42 C 0.0546(4) 0.5199(3) 0.2021(3) 0.0243(13) Uani 1 1 d . . . . .
C43 C 0.1006(4) 0.5821(3) 0.2165(4) 0.0260(13) Uani 1 1 d . . . . .
H43 H 0.122341 0.597846 0.178717 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1149(4) 0.6215(3) 0.2865(4) 0.0246(13) Uani 1 1 d . . . . .
C45 C 0.0829(4) 0.5999(3) 0.3417(3) 0.0234(12) Uani 1 1 d . . . . .
H45 H 0.094793 0.626337 0.389846 0.028 Uiso 1 1 calc R U . . .
C46 C 0.0338(4) 0.5402(3) 0.3273(3) 0.0213(12) Uani 1 1 d . . . . .
S4 S 0.17560(9) 0.69901(8) 0.30544(9) 0.0257(3) Uani 1 1 d . . . . .
O41 O 0.1602(3) 0.7347(2) 0.2294(3) 0.0360(11) Uani 1 1 d . . . . .
O42 O 0.1548(3) 0.7431(2) 0.3616(3) 0.0302(10) Uani 1 1 d . . . . .
O43 O 0.2570(3) 0.6729(2) 0.3394(3) 0.0302(10) Uani 1 1 d . . . . .


_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
Gd1 O08W 2.3493(15) . ?
Gd1 O03W 2.3527(15) . ?
Gd1 O02W 2.3569(15) . ?
Gd1 O05W 2.3769(15) . ?
Gd1 O01W 2.4002(15) . ?
Gd1 O06W 2.4027(15) . ?
Gd1 O04W 2.4188(15) . ?
Gd1 O07W 2.4536(14) . ?
O01W H01A 0.8508 . ?
O01W H01B 0.8501 . ?
O02W H02A 0.8502 . ?
O02W H02B 0.8494 . ?
O03W H03A 0.8501 . ?
O03W H03B 0.8501 . ?
O04W H04A 0.8501 . ?
O04W H04B 0.8501 . ?
O05W H05A 0.8491 . ?
O05W H05B 0.8498 . ?
O06W H06A 0.8491 . ?
O06W H06B 0.8508 . ?
O07W H07A 0.8502 . ?
O07W H07B 0.8505 . ?
O08W H08A 0.8498 . ?
O08W H08B 0.8496 . ?
O09W H09A 0.8493 . ?
O09W H09B 0.8498 . ?
O10W H10A 0.8526 . ?
O10W H10B 0.8474 . ?
O11W H11A 0.8500 . ?
O11W H11B 0.8496 . ?
O12W H12A 0.8509 . ?
O12W H12B 0.8488 . ?
O13W H13A 0.8498 . ?
O13W H13B 0.8504 . ?
O14W H14A 0.8502 . ?
O14W H14B 0.8503 . ?
O15W H15A 0.8503 . ?
O15W H15B 0.8506 . ?
O16W H16A 0.8500 . ?
O16W H16B 0.8503 . ?
O17W H17A 0.8498 . ?
O17W H17B 0.8496 . ?
O18W H18A 0.8503 . ?
O18W H18B 0.8503 . ?
O19W H19A 0.8495 . ?
O19W H19B 0.8487 . ?
O20W H20A 0.8503 . ?
O20W H20B 0.8480 . ?
C1 N1 1.472(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.318(9) . ?
N1 C3 1.365(9) . ?
C2 N2 1.328(9) . ?
C2 H2A 0.9500 . ?
N2 C4 1.368(9) . ?
N2 C5 1.487(10) . ?
C3 C4 1.350(10) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.489(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.367(14) . ?
C6 C8 1.378(13) 3_666 ?
C7 C8 1.385(14) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
O1 C11 1.367(8) . ?
O1 H1 0.8500 . ?
C10 C42 1.523(8) . ?
C10 C16 1.527(9) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C16 1.406(8) . ?
C11 C12 1.420(9) . ?
C12 C13 1.364(9) . ?
C12 C20 1.534(8) . ?
C13 C14 1.398(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(10) . ?
C14 S1 1.770(7) . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
S1 O13 1.451(6) . ?
S1 O12 1.451(6) . ?
S1 O11 1.460(5) . ?
O2 C21 1.360(7) . ?
O2 H2 0.8500 . ?
C20 C26 1.518(8) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C26 1.398(9) . ?
C21 C22 1.406(8) . ?
C22 C23 1.403(8) . ?
C22 C30 1.511(8) . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(8) . ?
C24 S2 1.767(6) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9500 . ?
S2 O23 1.455(4) . ?
S2 O21 1.459(4) . ?
S2 O22 1.461(5) . ?
O3 C31 1.369(7) . ?
O3 H3 0.8500 . ?
C30 C36 1.527(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.401(8) . ?
C31 C36 1.415(9) . ?
C32 C33 1.392(9) . ?
C32 C40 1.518(8) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(8) . ?
C34 S3 1.776(6) . ?
C35 C36 1.397(9) . ?
C35 H35 0.9500 . ?
S3 O35 1.418(5) . ?
S3 O33 1.430(5) . ?
S3 O31 1.442(5) . ?
S3 O36 1.465(6) . ?
S3 O34 1.501(6) . ?
S3 O32 1.511(5) . ?
O4 C41 1.352(7) . ?
O4 H4 0.8500 . ?
C40 C46 1.517(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.401(8) . ?
C41 C46 1.406(8) . ?
C42 C43 1.390(9) . ?
C43 C44 1.398(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(8) . ?
C44 S4 1.763(6) . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
S4 O42 1.453(5) . ?
S4 O41 1.455(5) . ?
S4 O43 1.465(5) . ?

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
O08W Gd1 O03W 104.97(6) . . ?
O08W Gd1 O02W 148.24(7) . . ?
O03W Gd1 O02W 85.03(5) . . ?
O08W Gd1 O05W 78.5 . . ?
O03W Gd1 O05W 145.04(7) . . ?
O02W Gd1 O05W 110.52(6) . . ?
O08W Gd1 O01W 140.02(7) . . ?
O03W Gd1 O01W 78.7 . . ?
O02W Gd1 O01W 71.0 . . ?
O05W Gd1 O01W 77.4 . . ?
O08W Gd1 O06W 76.6 . . ?
O03W Gd1 O06W 140.57(6) . . ?
O02W Gd1 O06W 76.9 . . ?
O05W Gd1 O06W 74.4 . . ?
O01W Gd1 O06W 125.66(6) . . ?
O08W Gd1 O04W 71.3 . . ?
O03W Gd1 O04W 73.1 . . ?
O02W Gd1 O04W 139.89(7) . . ?
O05W Gd1 O04W 75.4 . . ?
O01W Gd1 O04W 72.0 . . ?
O06W Gd1 O04W 139.44(7) . . ?
O08W Gd1 O07W 78.9 . . ?
O03W Gd1 O07W 70.5 . . ?
O02W Gd1 O07W 76.2 . . ?
O05W Gd1 O07W 142.35(7) . . ?
O01W Gd1 O07W 136.44(7) . . ?
O06W Gd1 O07W 71.3 . . ?
O04W Gd1 O07W 124.16(6) . . ?
Gd1 O01W H01A 117.4 . . ?
Gd1 O01W H01B 121.1 . . ?
H01A O01W H01B 108.1 . . ?
Gd1 O02W H02A 131.6 . . ?
Gd1 O02W H02B 114.7 . . ?
H02A O02W H02B 108.5 . . ?
Gd1 O03W H03A 110.4 . . ?
Gd1 O03W H03B 133.0 . . ?
H03A O03W H03B 108.3 . . ?
Gd1 O04W H04A 125.4 . . ?
Gd1 O04W H04B 125.3 . . ?
H04A O04W H04B 108.3 . . ?
Gd1 O05W H05A 132.9 . . ?
Gd1 O05W H05B 118.3 . . ?
H05A O05W H05B 108.6 . . ?
Gd1 O06W H06A 113.1 . . ?
Gd1 O06W H06B 125.2 . . ?
H06A O06W H06B 108.5 . . ?
Gd1 O07W H07A 130.9 . . ?
Gd1 O07W H07B 120.2 . . ?
H07A O07W H07B 108.1 . . ?
Gd1 O08W H08A 121.0 . . ?
Gd1 O08W H08B 119.4 . . ?
H08A O08W H08B 108.4 . . ?
H09A O09W H09B 108.6 . . ?
H10A O10W H10B 108.3 . . ?
H11A O11W H11B 108.4 . . ?
H12A O12W H12B 108.4 . . ?
H13A O13W H13B 108.3 . . ?
H14A O14W H14B 108.2 . . ?
H15A O15W H15B 107.8 . . ?
H16A O16W H16B 108.2 . . ?
H17A O17W H17B 107.2 . . ?
H18A O18W H18B 108.3 . . ?
H19A O19W H19B 109.4 . . ?
H20A O20W H20B 108.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C3 109.0(6) . . ?
C2 N1 C1 123.9(7) . . ?
C3 N1 C1 127.1(6) . . ?
N1 C2 N2 108.1(6) . . ?
N1 C2 H2A 125.9 . . ?
N2 C2 H2A 125.9 . . ?
C2 N2 C4 109.2(6) . . ?
C2 N2 C5 126.8(7) . . ?
C4 N2 C5 123.7(7) . . ?
C4 C3 N1 107.3(6) . . ?
C4 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
C3 C4 N2 106.4(6) . . ?
C3 C4 H4A 126.8 . . ?
N2 C4 H4A 126.8 . . ?
N2 C5 C6 111.4(7) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C8 119.0(9) . 3_666 ?
C7 C6 C5 121.5(10) . . ?
C8 C6 C5 119.5(10) 3_666 . ?
C6 C7 C8 122.0(9) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C6 C8 C7 119.0(9) 3_666 . ?
C6 C8 H8A 120.5 3_666 . ?
C7 C8 H8A 120.5 . . ?
C11 O1 H1 109.5 . . ?
C42 C10 C16 110.0(5) . . ?
C42 C10 H10C 109.7 . . ?
C16 C10 H10C 109.7 . . ?
C42 C10 H10D 109.7 . . ?
C16 C10 H10D 109.7 . . ?
H10C C10 H10D 108.2 . . ?
O1 C11 C16 117.0(5) . . ?
O1 C11 C12 123.2(5) . . ?
C16 C11 C12 119.9(6) . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 C20 119.6(6) . . ?
C11 C12 C20 121.4(6) . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 S1 120.5(5) . . ?
C13 C14 S1 120.4(5) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 C10 118.6(5) . . ?
C11 C16 C10 121.8(6) . . ?
O13 S1 O12 113.6(4) . . ?
O13 S1 O11 112.1(4) . . ?
O12 S1 O11 111.9(3) . . ?
O13 S1 C14 105.6(3) . . ?
O12 S1 C14 106.0(3) . . ?
O11 S1 C14 107.0(3) . . ?
C21 O2 H2 109.5 . . ?
C26 C20 C12 114.5(5) . . ?
C26 C20 H20C 108.6 . . ?
C12 C20 H20C 108.6 . . ?
C26 C20 H20D 108.6 . . ?
C12 C20 H20D 108.6 . . ?
H20C C20 H20D 107.6 . . ?
O2 C21 C26 115.6(5) . . ?
O2 C21 C22 122.3(5) . . ?
C26 C21 C22 122.1(5) . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 C30 120.0(5) . . ?
C21 C22 C30 122.5(5) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 S2 120.1(4) . . ?
C25 C24 S2 119.2(5) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 118.7(5) . . ?
C25 C26 C20 121.0(5) . . ?
C21 C26 C20 120.2(5) . . ?
O23 S2 O21 112.2(3) . . ?
O23 S2 O22 112.9(3) . . ?
O21 S2 O22 110.5(3) . . ?
O23 S2 C24 107.2(3) . . ?
O21 S2 C24 107.6(3) . . ?
O22 S2 C24 106.1(3) . . ?
C31 O3 H3 109.5 . . ?
C22 C30 C36 113.6(5) . . ?
C22 C30 H30A 108.8 . . ?
C36 C30 H30A 108.8 . . ?
C22 C30 H30B 108.8 . . ?
C36 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O3 C31 C32 124.1(5) . . ?
O3 C31 C36 114.7(5) . . ?
C32 C31 C36 121.2(6) . . ?
C33 C32 C31 118.1(5) . . ?
C33 C32 C40 117.9(5) . . ?
C31 C32 C40 124.0(5) . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 S3 120.3(5) . . ?
C35 C34 S3 118.9(4) . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 118.9(6) . . ?
C35 C36 C30 120.2(5) . . ?
C31 C36 C30 120.9(6) . . ?
O33 S3 O31 116.8(4) . . ?
O35 S3 O36 115.5(4) . . ?
O35 S3 O34 112.4(4) . . ?
O36 S3 O34 108.4(4) . . ?
O33 S3 O32 110.5(4) . . ?
O31 S3 O32 109.6(4) . . ?
O35 S3 C34 109.3(3) . . ?
O33 S3 C34 108.0(3) . . ?
O31 S3 C34 107.2(3) . . ?
O36 S3 C34 105.6(3) . . ?
O34 S3 C34 104.9(3) . . ?
O32 S3 C34 103.8(3) . . ?
C41 O4 H4 109.5 . . ?
C46 C40 C32 111.7(5) . . ?
C46 C40 H40A 109.3 . . ?
C32 C40 H40A 109.3 . . ?
C46 C40 H40B 109.3 . . ?
C32 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O4 C41 C42 123.4(5) . . ?
O4 C41 C46 114.9(5) . . ?
C42 C41 C46 121.7(5) . . ?
C43 C42 C41 118.5(5) . . ?
C43 C42 C10 120.9(5) . . ?
C41 C42 C10 120.6(5) . . ?
C42 C43 C44 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 S4 119.6(5) . . ?
C43 C44 S4 119.6(5) . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 118.4(5) . . ?
C45 C46 C40 121.9(5) . . ?
C41 C46 C40 119.7(5) . . ?
O42 S4 O41 113.3(3) . . ?
O42 S4 O43 112.0(3) . . ?
O41 S4 O43 111.2(3) . . ?
O42 S4 C44 106.5(3) . . ?
O41 S4 C44 107.0(3) . . ?
O43 S4 C44 106.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 N2 -0.1(8) . . . . ?
C1 N1 C2 N2 -180.0(7) . . . . ?
N1 C2 N2 C4 0.2(9) . . . . ?
N1 C2 N2 C5 174.0(9) . . . . ?
C2 N1 C3 C4 0.0(8) . . . . ?
C1 N1 C3 C4 179.8(6) . . . . ?
N1 C3 C4 N2 0.1(7) . . . . ?
C2 N2 C4 C3 -0.2(8) . . . . ?
C5 N2 C4 C3 -174.2(8) . . . . ?
C2 N2 C5 C6 16.1(15) . . . . ?
C4 N2 C5 C6 -171.0(8) . . . . ?
N2 C5 C6 C7 77.2(12) . . . . ?
N2 C5 C6 C8 -102.2(10) . . . 3_666 ?
C8 C6 C7 C8 -0.1(13) 3_666 . . . ?
C5 C6 C7 C8 -179.4(8) . . . . ?
C6 C7 C8 C6 0.1(13) . . . 3_666 ?
O1 C11 C12 C13 178.3(5) . . . . ?
C16 C11 C12 C13 -1.5(8) . . . . ?
O1 C11 C12 C20 -0.3(8) . . . . ?
C16 C11 C12 C20 179.9(5) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C20 C12 C13 C14 179.2(5) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C12 C13 C14 S1 178.4(4) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
S1 C14 C15 C16 -178.0(4) . . . . ?
C14 C15 C16 C11 -1.4(8) . . . . ?
C14 C15 C16 C10 175.5(5) . . . . ?
O1 C11 C16 C15 -177.9(5) . . . . ?
C12 C11 C16 C15 1.9(8) . . . . ?
O1 C11 C16 C10 5.3(8) . . . . ?
C12 C11 C16 C10 -174.8(5) . . . . ?
C42 C10 C16 C15 -74.7(7) . . . . ?
C42 C10 C16 C11 102.1(6) . . . . ?
C15 C14 S1 O13 136.4(5) . . . . ?
C13 C14 S1 O13 -42.0(6) . . . . ?
C15 C14 S1 O12 15.6(6) . . . . ?
C13 C14 S1 O12 -162.8(5) . . . . ?
C15 C14 S1 O11 -104.0(5) . . . . ?
C13 C14 S1 O11 77.6(5) . . . . ?
C13 C12 C20 C26 75.6(7) . . . . ?
C11 C12 C20 C26 -105.8(6) . . . . ?
O2 C21 C22 C23 178.1(5) . . . . ?
C26 C21 C22 C23 -4.8(9) . . . . ?
O2 C21 C22 C30 0.3(9) . . . . ?
C26 C21 C22 C30 177.5(6) . . . . ?
C21 C22 C23 C24 2.4(9) . . . . ?
C30 C22 C23 C24 -179.8(6) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C22 C23 C24 S2 178.2(5) . . . . ?
C23 C24 C25 C26 -1.0(9) . . . . ?
S2 C24 C25 C26 -178.9(5) . . . . ?
C24 C25 C26 C21 -1.2(9) . . . . ?
C24 C25 C26 C20 -178.2(6) . . . . ?
O2 C21 C26 C25 -178.4(5) . . . . ?
C22 C21 C26 C25 4.2(9) . . . . ?
O2 C21 C26 C20 -1.4(8) . . . . ?
C22 C21 C26 C20 -178.8(6) . . . . ?
C12 C20 C26 C25 -115.9(6) . . . . ?
C12 C20 C26 C21 67.1(8) . . . . ?
C23 C24 S2 O23 11.3(6) . . . . ?
C25 C24 S2 O23 -170.9(5) . . . . ?
C23 C24 S2 O21 132.2(5) . . . . ?
C25 C24 S2 O21 -50.0(6) . . . . ?
C23 C24 S2 O22 -109.6(5) . . . . ?
C25 C24 S2 O22 68.2(5) . . . . ?
C23 C22 C30 C36 117.1(6) . . . . ?
C21 C22 C30 C36 -65.2(8) . . . . ?
O3 C31 C32 C33 176.2(5) . . . . ?
C36 C31 C32 C33 -2.7(8) . . . . ?
O3 C31 C32 C40 -5.5(9) . . . . ?
C36 C31 C32 C40 175.7(5) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
C40 C32 C33 C34 -177.8(5) . . . . ?
C32 C33 C34 C35 1.8(8) . . . . ?
C32 C33 C34 S3 -179.2(4) . . . . ?
C33 C34 C35 C36 -2.3(8) . . . . ?
S3 C34 C35 C36 178.7(4) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C34 C35 C36 C30 179.3(5) . . . . ?
O3 C31 C36 C35 -176.8(5) . . . . ?
C32 C31 C36 C35 2.2(8) . . . . ?
O3 C31 C36 C30 4.2(8) . . . . ?
C32 C31 C36 C30 -176.8(5) . . . . ?
C22 C30 C36 C35 -78.7(7) . . . . ?
C22 C30 C36 C31 100.3(7) . . . . ?
C33 C34 S3 O35 108.3(6) . . . . ?
C35 C34 S3 O35 -72.7(6) . . . . ?
C33 C34 S3 O33 -108.2(6) . . . . ?
C35 C34 S3 O33 70.8(6) . . . . ?
C33 C34 S3 O31 18.5(6) . . . . ?
C35 C34 S3 O31 -162.5(5) . . . . ?
C33 C34 S3 O36 -126.8(6) . . . . ?
C35 C34 S3 O36 52.2(6) . . . . ?
C33 C34 S3 O34 -12.4(6) . . . . ?
C35 C34 S3 O34 166.6(5) . . . . ?
C33 C34 S3 O32 134.5(5) . . . . ?
C35 C34 S3 O32 -46.5(6) . . . . ?
C33 C32 C40 C46 73.3(7) . . . . ?
C31 C32 C40 C46 -105.0(6) . . . . ?
O4 C41 C42 C43 -179.7(6) . . . . ?
C46 C41 C42 C43 -2.0(9) . . . . ?
O4 C41 C42 C10 -1.8(9) . . . . ?
C46 C41 C42 C10 175.8(6) . . . . ?
C16 C10 C42 C43 104.5(6) . . . . ?
C16 C10 C42 C41 -73.3(7) . . . . ?
C41 C42 C43 C44 2.9(9) . . . . ?
C10 C42 C43 C44 -175.0(6) . . . . ?
C42 C43 C44 C45 -0.8(10) . . . . ?
C42 C43 C44 S4 178.3(5) . . . . ?
C43 C44 C45 C46 -2.3(9) . . . . ?
S4 C44 C45 C46 178.6(5) . . . . ?
C44 C45 C46 C41 3.1(9) . . . . ?
C44 C45 C46 C40 -176.9(6) . . . . ?
O4 C41 C46 C45 176.9(5) . . . . ?
C42 C41 C46 C45 -1.0(9) . . . . ?
O4 C41 C46 C40 -3.1(8) . . . . ?
C42 C41 C46 C40 179.1(5) . . . . ?
C32 C40 C46 C45 -101.3(6) . . . . ?
C32 C40 C46 C41 78.6(7) . . . . ?
C45 C44 S4 O42 -23.2(6) . . . . ?
C43 C44 S4 O42 157.7(5) . . . . ?
C45 C44 S4 O41 -144.6(5) . . . . ?
C43 C44 S4 O41 36.3(6) . . . . ?
C45 C44 S4 O43 96.4(5) . . . . ?
C43 C44 S4 O43 -82.7(6) . . . . ?

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
_geom_hbond_publ_flag
O1 H1 O2 0.85 2.10 2.793(6) 138.4 . yes
O2 H2 O3 0.85 1.92 2.752(6) 166.4 . yes
O3 H3 O4 0.85 2.23 2.912(6) 137.4 . yes
O4 H4 O1 0.85 1.98 2.813(6) 168.2 . yes
O1 H1 O42 0.85 2.38 2.974(6) 127.4 2_545 yes
O3 H3 O11W 0.85 2.11 2.752(5) 132.6 2 yes
O01W H01A O12W 0.85 1.96 2.789 164.3 . yes
O01W H01B O09W 0.85 1.96 2.7897(11) 164.3 4_566 yes
O02W H02A O15W 0.85 1.91 2.763(3) 179.2 3_666 yes
O02W H02B O19W 0.85 1.83 2.676 179.4 . yes
O03W H03A O21W^a 0.85 1.71 2.535(9) 163.6 . yes
O03W H03A O21W^a 0.85 2.31 2.748(9) 112.6 3_656 yes
O03W H03B O22 0.85 2.17 2.995(5) 165.0 3_656 yes
O04W H04A O18W 0.85 1.84 2.688 174.7 . yes
O04W H04B O22W^a 0.85 2.02 2.836(9) 161.8 2_645 yes
O04W H04B O23W^b 0.85 1.95 2.763(10) 160.9 2_645 yes
O05W H05A O13 0.85 1.90 2.753(6) 179.3 . yes
O05W H05B O17W 0.85 1.95 2.799 179.5 . yes
O06W H06A O43 0.85 1.91 2.751(5) 169.1 3_666 yes
O06W H06B O14W 0.85 1.83 2.670(3) 168.5 3_666 yes
O07W H07A O21 0.85 2.15 2.983(5) 168.4 3_656 yes
O07W H07B O42 0.85 1.96 2.793(5) 168.4 3_666 yes
O08W H08A O16W 0.85 1.79 2.630(3) 170.8 2_645 yes
O08W H08B O20W 0.85 1.97 2.807(3) 170.8 2_645 yes
O09W H09A O11 0.85 1.93 2.777(5) 173.6 . yes
O09W H09B O22 0.85 1.96 2.805(5) 173.6 4_565 yes
O10W H10A O22W^a 0.85 2.20 2.657(11) 113.8 . yes
O10W H10A O12 0.85 1.80 2.535(6) 143.3 . yes
O10W H10B O23 0.85 2.00 2.839(5) 172.5 4_565 yes
O11W H11A O21 0.85 1.97 2.815(5) 172.0 . yes
O11W H11B O31^a 0.85 1.93 2.652(8) 142.3 4_565 yes
O11W H11B O35^b 0.85 2.13 2.951(9) 161.3 4_565 yes
O12W H12A O22 0.85 1.96 2.793(5) 166.3 . yes
O12W H12B O32^a 0.85 2.04 2.880(7) 172.0 4_565 yes
O12W H12B O35^b 0.85 1.95 2.790(7) 169.0 4_565 yes
O13W H13A O23 0.85 1.98 2.832(5) 178.5 . yes
O13W H13B O1 0.85 2.03 2.883(5) 178.4 2_545 yes
O14W H14A O31^a 0.85 2.04 2.888(8) 174.8 . yes
O14W H14A O34^b 0.85 1.84 2.637(7) 156.4 . yes
O14W H14B O16W 0.85 1.92 2.720(3) 156.5 4_576 yes
O15W H15A O41 0.85 2.22 2.991(5) 150.9 . yes
O15W H15B O11W 0.85 1.94 2.776 169.3 1_565 yes
O16W H16A O41 0.85 1.84 2.692(5) 174.9 . yes
O16W H16B O13W 0.85 1.81 2.655(3) 174.8 4_565 yes
O17W H17A O15W 0.85 2.03 2.876(2) 177.8 2_645 yes
O17W H17B O22W^a 0.85 2.00 2.830(11) 164.0 . yes
O17W H17B O23W^b 0.85 2.05 2.870(10) 160.9 . yes
O18W H18A O11 0.85 1.91 2.753(5) 174.2 . yes
O18W H18B O33^a 0.85 1.94 2.795(7) 177.7 4_565 yes
O18W H18B O36^b 0.85 1.72 2.554(7) 167.4 4_565 yes
O19W H19A O18W 0.85 1.94 2.740 156.5 4_566 yes
O19W H19B O20W 0.85 2.24 3.027(3) 155.0 3_666 yes
O20W H20A O43 0.85 1.94 2.778(5) 169.7 . yes
O20W H20B O10W 0.85 1.94 2.649 140.9 . yes
C5 H5B O43 0.99 2.66 3.406(11) 132.5 . yes
C13 H13 O32^a 0.95 2.56 3.347(10) 140.4 4_565 yes
C25 H25 O35^b 0.95 2.64 3.520(9) 154.4 4_565 yes
C33 H33 O14W 0.95 2.65 3.577(6) 166.1 . yes

_refine_diff_density_max         2.370
_refine_diff_density_min         -2.514
_refine_diff_density_rms         0.114

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2127104'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C28 H22 O16 S4), 2(C26 H34 N8), 2(Na), 2(Br), 44(H2 O) [+ solvent]'
_chemical_formula_sum            'C164 H244 Br2 N16 Na2 O108 S16 [+ solvent]'
_chemical_formula_weight         4886.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.6967(1)
_cell_length_b                   20.4219(2)
_cell_length_c                   32.1370(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12270.62(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29009
_cell_measurement_theta_min      2.724
_cell_measurement_theta_max      66.549
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246491
_diffrn_orient_matrix_UB_12      0.0118491
_diffrn_orient_matrix_UB_13      -0.0450777
_diffrn_orient_matrix_UB_21      0.0180947
_diffrn_orient_matrix_UB_22      -0.0715169
_diffrn_orient_matrix_UB_23      -0.0110324
_diffrn_orient_matrix_UB_31      -0.0765840
_diffrn_orient_matrix_UB_32      -0.0207107
_diffrn_orient_matrix_UB_33      0.0119754

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             5104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.195
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51941
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            75031
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         4.225
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_full        67.247
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10927
_reflns_number_gt                10232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program Squeeze.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed v. 4 (Barbour, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10927
_refine_ls_number_parameters     805
_refine_ls_number_restraints     779
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1581
_refine_ls_wR_factor_ref         0.3582
_refine_ls_wR_factor_gt          0.3555
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_restrained_S_all      1.502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.4129(6) 0.7108(8) 0.5145(3) 0.064(4) Uani 1 1 d D . . . .
H1 H 0.436397 0.676091 0.511534 0.096 Uiso 1 1 calc R U . . .
C10 C 0.3643(7) 0.8385(9) 0.4818(6) 0.042(4) Uani 1 1 d . . . . .
H10A H 0.331269 0.873690 0.472852 0.051 Uiso 1 1 calc R U . . .
H10B H 0.368934 0.841073 0.512441 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3606(5) 0.7135(5) 0.4854(3) 0.050(4) Uani 1 1 d DG . . . .
C12 C 0.3328(6) 0.6535(4) 0.4729(3) 0.046(4) Uani 1 1 d DG . . . .
C13 C 0.2761(6) 0.6513(5) 0.4449(4) 0.077(7) Uani 1 1 d DG . . . .
H13 H 0.257133 0.610279 0.436342 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2472(5) 0.7092(6) 0.4294(3) 0.052(4) Uani 1 1 d DG . . . .
C15 C 0.2750(5) 0.7692(5) 0.4420(3) 0.042(4) Uani 1 1 d DG . . . .
H15 H 0.255226 0.808757 0.431399 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3317(5) 0.7714(4) 0.4700(3) 0.037(3) Uani 1 1 d DG . . . .
S1 S 0.1798(3) 0.7080(3) 0.39088(18) 0.0724(15) Uani 1 1 d D . . . .
O11 O 0.1714(10) 0.7744(7) 0.3757(6) 0.081(4) Uani 0.75 1 d D . P A 1
O12 O 0.2089(9) 0.6639(10) 0.3605(5) 0.081(4) Uani 0.75 1 d D . P A 1
O13 O 0.1165(7) 0.6811(11) 0.4112(6) 0.081(4) Uani 0.75 1 d D . P A 1
O14 O 0.1332(19) 0.7642(16) 0.3974(13) 0.081(4) Uani 0.25 1 d D . P A 2
O15 O 0.2116(17) 0.711(3) 0.3498(5) 0.081(4) Uani 0.25 1 d D . P A 2
O16 O 0.139(2) 0.6477(14) 0.3957(14) 0.081(4) Uani 0.25 1 d D . P A 2
O2 O 0.5017(9) 0.6048(5) 0.5277(2) 0.057(3) Uani 1 1 d D . . . .
H2 H 0.533502 0.633394 0.531035 0.086 Uiso 1 1 calc R U . . .
C20 C 0.3650(8) 0.5918(10) 0.4872(6) 0.050(4) Uani 1 1 d . U . . .
H20A H 0.330520 0.555908 0.481918 0.060 Uiso 1 1 calc R U . . .
H20B H 0.372044 0.594560 0.517679 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5017(7) 0.5848(5) 0.4875(2) 0.056(4) Uani 1 1 d DG . . . .
C22 C 0.5664(5) 0.5748(6) 0.4671(3) 0.049(4) Uani 1 1 d DG . . . .
C23 C 0.5669(5) 0.5531(7) 0.4260(3) 0.061(5) Uani 1 1 d DG . . . .
H23 H 0.611082 0.546231 0.412048 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5027(7) 0.5413(5) 0.4054(2) 0.059(4) Uani 1 1 d DG . . . .
C25 C 0.4379(5) 0.5513(7) 0.4258(3) 0.053(5) Uani 1 1 d DG . . . .
H25 H 0.394102 0.543289 0.411778 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4374(5) 0.5730(8) 0.4669(3) 0.064(6) Uani 1 1 d DG . . . .
S2 S 0.5014(4) 0.5121(3) 0.35379(16) 0.0787(15) Uani 1 1 d D . . . .
O21 O 0.5693(9) 0.5311(11) 0.3350(6) 0.093(4) Uani 0.75 1 d D . P B 1
O22 O 0.4911(13) 0.4416(6) 0.3553(6) 0.093(4) Uani 0.75 1 d D . P B 1
O23 O 0.4436(9) 0.5447(10) 0.3309(5) 0.093(4) Uani 0.75 1 d D . P B 1
O24 O 0.534(3) 0.5600(16) 0.3263(10) 0.093(4) Uani 0.25 1 d D . P B 2
O25 O 0.541(2) 0.4505(14) 0.3533(12) 0.093(4) Uani 0.25 1 d D . P B 2
O26 O 0.4271(10) 0.500(2) 0.3420(12) 0.093(4) Uani 0.25 1 d D . P B 2
O3 O 0.5894(5) 0.7146(7) 0.5143(3) 0.050(3) Uani 1 1 d D . . . .
H3 H 0.568938 0.751022 0.512024 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6407(11) 0.5869(9) 0.4884(7) 0.060(5) Uani 1 1 d . . . . .
H30A H 0.634767 0.589101 0.519001 0.072 Uiso 1 1 calc R U . . .
H30B H 0.673773 0.550420 0.481891 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6432(5) 0.7107(6) 0.4863(3) 0.042(4) Uani 1 1 d DG . . . .
C32 C 0.6687(6) 0.7697(5) 0.4705(4) 0.078(8) Uani 1 1 d DG . . . .
C33 C 0.7223(6) 0.7698(5) 0.4405(4) 0.066(6) Uani 1 1 d DG . . . .
H33 H 0.739706 0.810091 0.429749 0.079 Uiso 1 1 calc R U . . .
C34 C 0.7505(4) 0.7109(6) 0.4263(3) 0.052(5) Uani 1 1 d DG . . . .
C35 C 0.7251(5) 0.6518(5) 0.4420(3) 0.042(4) Uani 1 1 d DG . . . .
H35 H 0.744322 0.611603 0.432312 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6714(5) 0.6518(5) 0.4720(3) 0.054(5) Uani 1 1 d DG . . . .
S3 S 0.8211(2) 0.7069(3) 0.39018(13) 0.0606(13) Uani 1 1 d D . . . .
O31 O 0.8431(15) 0.7751(8) 0.3822(8) 0.068(4) Uani 0.5 1 d D . P C 1
O32 O 0.8817(11) 0.6717(15) 0.4078(9) 0.068(4) Uani 0.5 1 d D . P C 1
O33 O 0.7949(14) 0.6789(13) 0.3514(5) 0.068(4) Uani 0.5 1 d D . P C 1
O34 O 0.8331(16) 0.7708(8) 0.3714(7) 0.068(4) Uani 0.5 1 d D . P C 2
O35 O 0.8858(10) 0.6847(16) 0.4119(8) 0.068(4) Uani 0.5 1 d D . P C 2
O36 O 0.8013(14) 0.6587(11) 0.3584(6) 0.068(4) Uani 0.5 1 d D . P C 2
O4 O 0.5023(8) 0.8203(5) 0.5231(2) 0.051(2) Uani 1 1 d D . . . .
H4 H 0.471628 0.790929 0.527084 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6390(13) 0.8369(11) 0.4852(7) 0.070(6) Uani 1 1 d . . . . .
H40A H 0.673535 0.872080 0.478599 0.083 Uiso 1 1 calc R U . . .
H40B H 0.631182 0.836314 0.515663 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5009(7) 0.8389(4) 0.4825(2) 0.046(3) Uani 1 1 d DG . . . .
C42 C 0.4360(6) 0.8501(7) 0.4626(3) 0.053(5) Uani 1 1 d DG . . . .
C43 C 0.4351(6) 0.8722(6) 0.4216(3) 0.049(4) Uani 1 1 d DG . . . .
H43 H 0.390835 0.879908 0.408001 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4991(7) 0.8831(5) 0.4007(2) 0.057(4) Uani 1 1 d DG . . . .
C45 C 0.5640(6) 0.8719(7) 0.4206(3) 0.066(6) Uani 1 1 d DG . . . .
H45 H 0.607699 0.879340 0.406326 0.080 Uiso 1 1 calc R U . . .
C46 C 0.5649(6) 0.8498(7) 0.4616(3) 0.052(5) Uani 1 1 d DG . . . .
S4 S 0.4990(4) 0.9110(3) 0.34891(16) 0.0854(16) Uani 1 1 d D . . . .
O41 O 0.5703(10) 0.9114(17) 0.3318(9) 0.108(6) Uani 0.5 1 d D . P D 1
O42 O 0.4543(16) 0.8661(13) 0.3243(8) 0.108(6) Uani 0.5 1 d D . P D 1
O43 O 0.4638(17) 0.9751(10) 0.3492(10) 0.108(6) Uani 0.5 1 d D . P D 1
O44 O 0.5663(12) 0.9448(16) 0.3411(10) 0.108(6) Uani 0.5 1 d D . P D 2
O45 O 0.494(2) 0.8524(10) 0.3232(7) 0.108(6) Uani 0.5 1 d D . P D 2
O46 O 0.4386(14) 0.9552(15) 0.3442(10) 0.108(6) Uani 0.5 1 d D . P D 2
C101 C 0.6502(6) 0.7047(6) 0.2799(4) 0.068(7) Uani 0.5 1 d DG U P E -1
C102 C 0.6723(7) 0.7698(6) 0.2814(4) 0.065(7) Uani 0.5 1 d DG U P E -1
C103 C 0.6793(9) 0.8057(6) 0.2448(4) 0.050(6) Uani 0.5 1 d DG U P E -1
H103 H 0.694414 0.850120 0.245884 0.060 Uiso 0.5 1 calc R U P E -1
C104 C 0.6642(7) 0.7766(7) 0.2066(4) 0.072(8) Uani 0.5 1 d DG U P E -1
C105 C 0.6420(6) 0.7114(6) 0.2050(4) 0.066(7) Uani 0.5 1 d DG U P E -1
C106 C 0.6351(7) 0.6755(6) 0.2417(5) 0.079(8) Uani 0.5 1 d DG U P E -1
H106 H 0.619968 0.631106 0.240595 0.095 Uiso 0.5 1 calc R U P E -1
C110 C 0.6424(9) 0.6652(9) 0.3193(5) 0.073(8) Uani 0.5 1 d D U P E -1
H11A H 0.641073 0.618045 0.312243 0.088 Uiso 0.5 1 calc R U P E -1
H11B H 0.684613 0.672859 0.337284 0.088 Uiso 0.5 1 calc R U P E -1
N111 N 0.5775(8) 0.6826(6) 0.3422(5) 0.060(6) Uani 0.5 1 d DG U P E -1
C112 C 0.5110(9) 0.6832(10) 0.3256(5) 0.066(8) Uani 0.5 1 d DG U P E -1
H112 H 0.498974 0.672558 0.297635 0.079 Uiso 0.5 1 calc R U P E -1
N113 N 0.4646(8) 0.7015(10) 0.3557(6) 0.062(7) Uani 0.5 1 d DG U P E -1
C114 C 0.5024(11) 0.7123(12) 0.3910(5) 0.052(6) Uani 0.5 1 d DG U P E -1
H114 H 0.483287 0.725681 0.416988 0.063 Uiso 0.5 1 calc R U P E -1
C115 C 0.5722(10) 0.7006(13) 0.3826(5) 0.062(7) Uani 0.5 1 d DG U P E -1
H115 H 0.610668 0.704317 0.401761 0.074 Uiso 0.5 1 calc R U P E -1
C116 C 0.3881(10) 0.7077(17) 0.3497(10) 0.068(10) Uani 0.5 1 d D U P E -1
H11C H 0.376060 0.696685 0.320828 0.102 Uiso 0.5 1 calc R U P E -1
H11D H 0.363116 0.677686 0.368549 0.102 Uiso 0.5 1 calc R U P E -1
H11E H 0.373346 0.752762 0.355576 0.102 Uiso 0.5 1 calc R U P E -1
C120 C 0.6889(11) 0.8016(9) 0.3228(4) 0.080(8) Uani 0.5 1 d D U P E -1
H12A H 0.643773 0.815715 0.336205 0.096 Uiso 0.5 1 calc R U P E -1
H12B H 0.712236 0.769246 0.341342 0.096 Uiso 0.5 1 calc R U P E -1
N121 N 0.7361(10) 0.8584(8) 0.3176(4) 0.077(8) Uani 0.5 1 d DG U P E -1
C122 C 0.7135(11) 0.9212(9) 0.3208(8) 0.082(9) Uani 0.5 1 d DG U P E -1
H122 H 0.666074 0.935064 0.326623 0.098 Uiso 0.5 1 calc R U P E -1
N123 N 0.7705(14) 0.9608(9) 0.3142(8) 0.086(8) Uani 0.5 1 d DG U P E -1
C124 C 0.8283(11) 0.9225(12) 0.3069(9) 0.089(9) Uani 0.5 1 d DG U P E -1
H124 H 0.875457 0.937372 0.301306 0.107 Uiso 0.5 1 calc R U P E -1
C125 C 0.8070(10) 0.8592(10) 0.3090(10) 0.084(9) Uani 0.5 1 d DG U P E -1
H125 H 0.836626 0.821864 0.305134 0.101 Uiso 0.5 1 calc R U P E -1
C126 C 0.767(2) 1.0318(10) 0.3152(14) 0.116(15) Uani 0.5 1 d D U P E -1
H12C H 0.717410 1.045355 0.321244 0.174 Uiso 0.5 1 calc R U P E -1
H12D H 0.798598 1.048553 0.336884 0.174 Uiso 0.5 1 calc R U P E -1
H12E H 0.781182 1.049474 0.288132 0.174 Uiso 0.5 1 calc R U P E -1
C140 C 0.6715(12) 0.8150(9) 0.1667(5) 0.101(10) Uani 0.5 1 d D U P E -1
H14A H 0.692037 0.786244 0.144893 0.122 Uiso 0.5 1 calc R U P E -1
H14B H 0.623514 0.829027 0.157229 0.122 Uiso 0.5 1 calc R U P E -1
N141 N 0.7171(12) 0.8726(9) 0.1716(5) 0.123(11) Uani 0.5 1 d DG U P E -1
C142 C 0.6958(14) 0.9339(9) 0.1614(9) 0.136(13) Uani 0.5 1 d DG U P E -1
H142 H 0.650557 0.945751 0.150304 0.163 Uiso 0.5 1 calc R U P E -1
N143 N 0.7504(17) 0.9754(10) 0.1698(8) 0.142(13) Uani 0.5 1 d DG U P E -1
C144 C 0.8054(15) 0.9398(14) 0.1852(12) 0.132(13) Uani 0.5 1 d DG U P E -1
H144 H 0.850544 0.956482 0.193731 0.158 Uiso 0.5 1 calc R U P E -1
C145 C 0.7849(14) 0.8763(13) 0.1863(13) 0.137(13) Uani 0.5 1 d DG U P E -1
H145 H 0.813017 0.840528 0.195770 0.164 Uiso 0.5 1 calc R U P E -1
C146 C 0.747(2) 1.0459(11) 0.1628(14) 0.106(14) Uani 0.5 1 d D U P E -1
H14C H 0.792639 1.065863 0.171082 0.159 Uiso 0.5 1 calc R U P E -1
H14D H 0.738508 1.054420 0.133199 0.159 Uiso 0.5 1 calc R U P E -1
H14E H 0.708234 1.064665 0.179320 0.159 Uiso 0.5 1 calc R U P E -1
C150 C 0.6255(9) 0.6796(10) 0.1638(5) 0.071(8) Uani 0.5 1 d D U P E -1
H15A H 0.660836 0.694413 0.142859 0.085 Uiso 0.5 1 calc R U P E -1
H15B H 0.630298 0.631485 0.166652 0.085 Uiso 0.5 1 calc R U P E -1
N151 N 0.5535(9) 0.6952(7) 0.1491(5) 0.064(7) Uani 0.5 1 d DG U P E -1
C152 C 0.4955(10) 0.7031(11) 0.1738(4) 0.058(7) Uani 0.5 1 d DG U P E -1
H152 H 0.494680 0.699483 0.203300 0.069 Uiso 0.5 1 calc R U P E -1
N153 N 0.4388(9) 0.7170(10) 0.1492(6) 0.057(6) Uani 0.5 1 d DG U P E -1
C154 C 0.4618(11) 0.7177(14) 0.1092(5) 0.073(8) Uani 0.5 1 d DG U P E -1
H154 H 0.433169 0.726151 0.085404 0.087 Uiso 0.5 1 calc R U P E -1
C155 C 0.5326(11) 0.7042(15) 0.1092(4) 0.070(8) Uani 0.5 1 d DG U P E -1
H155 H 0.562523 0.701506 0.085370 0.084 Uiso 0.5 1 calc R U P E -1
C156 C 0.3667(11) 0.7289(17) 0.1639(10) 0.089(12) Uani 0.5 1 d D U P E -1
H15C H 0.335327 0.737849 0.140132 0.133 Uiso 0.5 1 calc R U P E -1
H15D H 0.349274 0.690188 0.178818 0.133 Uiso 0.5 1 calc R U P E -1
H15E H 0.366684 0.766670 0.182694 0.133 Uiso 0.5 1 calc R U P E -1
Br1 Br 0.22474(15) 0.90140(16) 0.24547(8) 0.0422(7) Uani 0.5 1 d . . P F 1
Na1 Na 0.8982(10) 0.8876(9) 0.4103(7) 0.081(5) Uani 0.5 1 d . . P C 2
O01W O 0.1820(11) 0.6145(11) 0.2863(4) 0.114(7) Uani 1 1 d D . . . .
O02W O 0.6969(9) 1.0010(9) 0.4584(2) 0.127(9) Uani 1 1 d D . . . .
O03W O 0.7655(9) 0.9359(11) 0.3986(6) 0.128(8) Uani 1 1 d D . . . .
O04W O 0.9250(12) 0.5489(9) 0.4294(8) 0.129(8) Uani 1 1 d D U . . .
O05W O 0.1419(17) 0.9021(14) 0.4001(9) 0.168(11) Uani 1 1 d . U . . .
O06W O 0.4560(18) 0.8042(16) 0.2440(11) 0.099(10) Uani 0.5 1 d . U P G 1
O07W O 0.7518(17) 0.4611(16) 0.4356(13) 0.093(10) Uani 0.5 1 d . U P H 1
O09W O 0.999(3) 0.763(2) 0.3896(14) 0.131(10) Uani 0.5 1 d . U P I 1
O10W O 0.550(2) 0.6052(17) 0.2579(11) 0.107(11) Uani 0.5 1 d . U P J 1
O11W O 0.482(2) 0.3227(18) 0.3205(12) 0.112(13) Uani 0.5 1 d . U P K 1
O12W O 0.070(5) 0.562(4) 0.245(4) 0.15(3) Uiso 0.25 1 d . . P L 1
O13W O 1.0137(19) 0.6479(15) 0.4104(12) 0.111(12) Uani 0.5 1 d D U P M 2
O14W O 0.992(3) 0.712(2) 0.3631(14) 0.131(10) Uani 0.5 1 d . U P N 2
O15W O 0.819(3) 0.500000 0.500000 0.20(2) Uani 1 2 d S TU P O 2
O16W O 0.619(5) 0.946(4) 0.255(4) 0.15(3) Uiso 0.25 1 d . . P P 2
O17W O 0.2970(17) 0.8903(17) 0.1773(10) 0.078(9) Uani 0.5 1 d . U P Q -2
O18W O 0.1596(17) 0.8122(14) 0.2072(8) 0.072(8) Uani 0.5 1 d . U P R -2
O19W O 0.4690(19) 0.2786(16) 0.2467(16) 0.125(13) Uani 0.5 1 d . U P S -2


_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
O1 C11 1.353(7) . ?
O1 H1 0.8400 . ?
C10 C42 1.494(17) . ?
C10 C16 1.548(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.392(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.392(3) . ?
C12 C20 1.47(2) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 S1 1.766(7) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
S1 O12 1.435(11) . ?
S1 O11 1.449(11) . ?
S1 O15 1.450(13) . ?
S1 O14 1.456(13) . ?
S1 O13 1.459(11) . ?
S1 O16 1.463(13) . ?
O2 C21 1.353(6) . ?
O2 Na1 2.78(2) 8_466 ?
O2 H2 0.8400 . ?
C20 C26 1.551(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.393(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.393(3) . ?
C22 C30 1.57(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 S2 1.762(7) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
S2 O24 1.448(13) . ?
S2 O22 1.454(11) . ?
S2 O25 1.455(13) . ?
S2 O21 1.459(11) . ?
S2 O26 1.460(13) . ?
S2 O23 1.466(12) . ?
O3 C31 1.352(6) . ?
O3 H3 0.8400 . ?
C30 C36 1.54(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.391(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.391(3) . ?
C32 C40 1.55(2) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 S3 1.758(7) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
S3 O33 1.455(12) . ?
S3 O34 1.456(12) . ?
S3 O32 1.457(12) . ?
S3 O36 1.466(12) . ?
S3 O35 1.469(12) . ?
S3 O31 1.476(12) . ?
O34 Na1 2.96(3) . ?
O4 C41 1.357(6) . ?
O4 H4 0.8400 . ?
C40 C46 1.60(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.391(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 S4 1.758(7) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
S4 O41 1.444(12) . ?
S4 O46 1.453(12) . ?
S4 O44 1.458(13) . ?
S4 O45 1.458(12) . ?
S4 O43 1.464(12) . ?
S4 O42 1.471(13) . ?
C101 C106 1.394(3) . ?
C101 C102 1.394(3) . ?
C101 C110 1.509(6) . ?
C102 C103 1.393(3) . ?
C102 C120 1.513(6) . ?
C103 C104 1.394(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(3) . ?
C104 C140 1.510(6) . ?
C105 C106 1.394(3) . ?
C105 C150 1.508(6) . ?
C106 H106 0.9500 . ?
C110 N111 1.463(6) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N111 C112 1.353(3) . ?
N111 C115 1.354(3) . ?
C112 N113 1.354(3) . ?
C112 H112 0.9500 . ?
N113 C114 1.353(3) . ?
N113 C116 1.448(12) . ?
C114 C115 1.353(3) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C120 N121 1.467(6) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
N121 C122 1.354(3) . ?
N121 C125 1.355(3) . ?
C122 N123 1.355(3) . ?
C122 H122 0.9500 . ?
N123 C124 1.354(3) . ?
N123 C126 1.452(12) . ?
C124 C125 1.354(3) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C140 N141 1.463(6) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
N141 C145 1.354(3) . ?
N141 C142 1.354(3) . ?
C142 N143 1.353(3) . ?
C142 H142 0.9500 . ?
N143 C144 1.353(3) . ?
N143 C146 1.457(12) . ?
C144 C145 1.354(3) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C150 N151 1.463(6) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
N151 C152 1.353(3) . ?
N151 C155 1.353(3) . ?
C152 N153 1.353(3) . ?
C152 H152 0.9500 . ?
N153 C154 1.353(3) . ?
N153 C156 1.450(12) . ?
C154 C155 1.353(3) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C156 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
Na1 O03W 2.70(2) . ?
O06W O06W 1.69(7) 3_655 ?

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
C11 O1 H1 109.5 . . ?
C42 C10 C16 113.1(12) . . ?
C42 C10 H10A 109.0 . . ?
C16 C10 H10A 109.0 . . ?
C42 C10 H10B 109.0 . . ?
C16 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O1 C11 C16 124.2(10) . . ?
O1 C11 C12 115.7(10) . . ?
C16 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C20 119.1(10) . . ?
C11 C12 C20 120.8(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 S1 121.1(7) . . ?
C15 C14 S1 118.8(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C16 C15 120.0 . . ?
C11 C16 C10 120.8(8) . . ?
C15 C16 C10 119.2(8) . . ?
O12 S1 O11 113.6(11) . . ?
O15 S1 O14 110.2(17) . . ?
O12 S1 O13 112.0(12) . . ?
O11 S1 O13 114.5(11) . . ?
O15 S1 O16 110.3(17) . . ?
O14 S1 O16 109.5(17) . . ?
O12 S1 C14 102.4(7) . . ?
O11 S1 C14 107.5(8) . . ?
O15 S1 C14 110.2(14) . . ?
O14 S1 C14 108.3(14) . . ?
O13 S1 C14 105.7(8) . . ?
O16 S1 C14 108.3(14) . . ?
C21 O2 Na1 134.3(11) . 8_466 ?
C21 O2 H2 109.5 . . ?
Na1 O2 H2 111.1 8_466 . ?
C12 C20 C26 115.9(14) . . ?
C12 C20 H20A 108.3 . . ?
C26 C20 H20A 108.3 . . ?
C12 C20 H20B 108.3 . . ?
C26 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
O2 C21 C26 120.4(11) . . ?
O2 C21 C22 119.6(11) . . ?
C26 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C30 117.3(11) . . ?
C21 C22 C30 122.7(11) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 S2 121.2(7) . . ?
C25 C24 S2 118.8(7) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C20 118.9(10) . . ?
C21 C26 C20 120.7(10) . . ?
O24 S2 O25 111.6(18) . . ?
O22 S2 O21 113.1(11) . . ?
O24 S2 O26 110.3(18) . . ?
O25 S2 O26 109.5(18) . . ?
O22 S2 O23 111.7(12) . . ?
O21 S2 O23 108.2(11) . . ?
O24 S2 C24 109.9(15) . . ?
O22 S2 C24 107.7(8) . . ?
O25 S2 C24 107.2(15) . . ?
O21 S2 C24 106.7(9) . . ?
O26 S2 C24 108.3(15) . . ?
O23 S2 C24 109.2(9) . . ?
C31 O3 H3 109.5 . . ?
C36 C30 C22 108.4(14) . . ?
C36 C30 H30A 110.0 . . ?
C22 C30 H30A 110.0 . . ?
C36 C30 H30B 110.0 . . ?
C22 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O3 C31 C36 123.5(10) . . ?
O3 C31 C32 116.5(10) . . ?
C36 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C40 122.2(12) . . ?
C33 C32 C40 117.9(12) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 S3 122.8(7) . . ?
C35 C34 S3 117.2(7) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.0 . . ?
C31 C36 C30 119.4(10) . . ?
C35 C36 C30 120.5(10) . . ?
O33 S3 O32 113.7(14) . . ?
O34 S3 O36 110.6(12) . . ?
O34 S3 O35 110.3(14) . . ?
O36 S3 O35 109.4(14) . . ?
O33 S3 O31 108.4(12) . . ?
O32 S3 O31 108.4(13) . . ?
O33 S3 C34 109.3(11) . . ?
O34 S3 C34 110.4(12) . . ?
O32 S3 C34 110.4(12) . . ?
O36 S3 C34 107.6(11) . . ?
O35 S3 C34 108.5(12) . . ?
O31 S3 C34 106.3(11) . . ?
S3 O34 Na1 127.7(14) . . ?
C41 O4 H4 109.5 . . ?
C32 C40 C46 108.1(16) . . ?
C32 C40 H40A 110.1 . . ?
C46 C40 H40A 110.1 . . ?
C32 C40 H40B 110.1 . . ?
C46 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O4 C41 C42 120.4(10) . . ?
O4 C41 C46 119.5(10) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C10 115.6(10) . . ?
C41 C42 C10 124.4(10) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 S4 120.6(8) . . ?
C45 C44 S4 119.4(8) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C40 120.8(11) . . ?
C41 C46 C40 119.2(11) . . ?
O46 S4 O44 111.0(14) . . ?
O46 S4 O45 113.8(16) . . ?
O44 S4 O45 110.1(16) . . ?
O41 S4 O43 114.4(16) . . ?
O41 S4 O42 108.8(15) . . ?
O43 S4 O42 107.8(15) . . ?
O41 S4 C44 111.2(13) . . ?
O46 S4 C44 107.5(13) . . ?
O44 S4 C44 108.4(13) . . ?
O45 S4 C44 105.7(11) . . ?
O43 S4 C44 106.5(13) . . ?
O42 S4 C44 107.9(12) . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C110 119.5(5) . . ?
C102 C101 C110 120.5(5) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 C120 119.8(5) . . ?
C101 C102 C120 120.2(5) . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C140 120.6(5) . . ?
C105 C104 C140 119.4(5) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 C150 119.7(5) . . ?
C104 C105 C150 120.3(5) . . ?
C101 C106 C105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
N111 C110 C101 111.9(6) . . ?
N111 C110 H11A 109.2 . . ?
C101 C110 H11A 109.2 . . ?
N111 C110 H11B 109.2 . . ?
C101 C110 H11B 109.2 . . ?
H11A C110 H11B 107.9 . . ?
C112 N111 C115 108.0 . . ?
C112 N111 C110 124.5(8) . . ?
C115 N111 C110 127.5(8) . . ?
N111 C112 N113 108.0 . . ?
N111 C112 H112 126.0 . . ?
N113 C112 H112 126.0 . . ?
C114 N113 C112 108.0 . . ?
C114 N113 C116 127.9(9) . . ?
C112 N113 C116 124.1(9) . . ?
N113 C114 C115 108.0 . . ?
N113 C114 H114 126.0 . . ?
C115 C114 H114 126.0 . . ?
C114 C115 N111 108.0 . . ?
C114 C115 H115 126.0 . . ?
N111 C115 H115 126.0 . . ?
N113 C116 H11C 109.5 . . ?
N113 C116 H11D 109.5 . . ?
H11C C116 H11D 109.5 . . ?
N113 C116 H11E 109.5 . . ?
H11C C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
N121 C120 C102 111.2(6) . . ?
N121 C120 H12A 109.4 . . ?
C102 C120 H12A 109.4 . . ?
N121 C120 H12B 109.4 . . ?
C102 C120 H12B 109.4 . . ?
H12A C120 H12B 108.0 . . ?
C122 N121 C125 108.0 . . ?
C122 N121 C120 123.6(9) . . ?
C125 N121 C120 128.4(9) . . ?
N121 C122 N123 108.0 . . ?
N121 C122 H122 126.0 . . ?
N123 C122 H122 126.0 . . ?
C124 N123 C122 108.0 . . ?
C124 N123 C126 128.4(9) . . ?
C122 N123 C126 123.6(9) . . ?
C125 C124 N123 108.0 . . ?
C125 C124 H124 126.0 . . ?
N123 C124 H124 126.0 . . ?
C124 C125 N121 108.0 . . ?
C124 C125 H125 126.0 . . ?
N121 C125 H125 126.0 . . ?
N123 C126 H12C 109.5 . . ?
N123 C126 H12D 109.5 . . ?
H12C C126 H12D 109.5 . . ?
N123 C126 H12E 109.5 . . ?
H12C C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
N141 C140 C104 112.2(7) . . ?
N141 C140 H14A 109.2 . . ?
C104 C140 H14A 109.2 . . ?
N141 C140 H14B 109.2 . . ?
C104 C140 H14B 109.2 . . ?
H14A C140 H14B 107.9 . . ?
C145 N141 C142 108.0 . . ?
C145 N141 C140 128.9(9) . . ?
C142 N141 C140 123.1(9) . . ?
N143 C142 N141 108.0 . . ?
N143 C142 H142 126.0 . . ?
N141 C142 H142 126.0 . . ?
C142 N143 C144 108.0 . . ?
C142 N143 C146 123.8(9) . . ?
C144 N143 C146 128.2(9) . . ?
N143 C144 C145 108.0 . . ?
N143 C144 H144 126.0 . . ?
C145 C144 H144 126.0 . . ?
N141 C145 C144 108.0 . . ?
N141 C145 H145 126.0 . . ?
C144 C145 H145 126.0 . . ?
N143 C146 H14C 109.5 . . ?
N143 C146 H14D 109.5 . . ?
H14C C146 H14D 109.5 . . ?
N143 C146 H14E 109.5 . . ?
H14C C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
N151 C150 C105 112.2(6) . . ?
N151 C150 H15A 109.2 . . ?
C105 C150 H15A 109.2 . . ?
N151 C150 H15B 109.2 . . ?
C105 C150 H15B 109.2 . . ?
H15A C150 H15B 107.9 . . ?
C152 N151 C155 108.0 . . ?
C152 N151 C150 125.1(8) . . ?
C155 N151 C150 126.9(8) . . ?
N151 C152 N153 108.0 . . ?
N151 C152 H152 126.0 . . ?
N153 C152 H152 126.0 . . ?
C152 N153 C154 108.0 . . ?
C152 N153 C156 124.9(9) . . ?
C154 N153 C156 127.1(9) . . ?
N153 C154 C155 108.0 . . ?
N153 C154 H154 126.0 . . ?
C155 C154 H154 126.0 . . ?
N151 C155 C154 108.0 . . ?
N151 C155 H155 126.0 . . ?
C154 C155 H155 126.0 . . ?
N153 C156 H15C 109.5 . . ?
N153 C156 H15D 109.5 . . ?
H15C C156 H15D 109.5 . . ?
N153 C156 H15E 109.5 . . ?
H15C C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
O03W Na1 O2 136.0(9) . 8_566 ?
O03W Na1 O34 81.8(9) . . ?
O2 Na1 O34 129.4(8) 8_566 . ?

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
O1 C11 C12 C13 176.3(10) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
O1 C11 C12 C20 -6.9(13) . . . . ?
C16 C11 C12 C20 176.8(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C20 C12 C13 C14 -176.9(12) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 S1 175.1(8) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
S1 C14 C15 C16 -175.2(8) . . . . ?
O1 C11 C16 C15 -176.0(11) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
O1 C11 C16 C10 7.1(13) . . . . ?
C12 C11 C16 C10 -176.9(11) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 C16 C10 176.9(11) . . . . ?
C42 C10 C16 C11 70.3(15) . . . . ?
C42 C10 C16 C15 -106.6(11) . . . . ?
C13 C14 S1 O12 -49.0(11) . . . . ?
C15 C14 S1 O12 126.2(11) . . . . ?
C13 C14 S1 O11 -168.9(10) . . . . ?
C15 C14 S1 O11 6.3(11) . . . . ?
C13 C14 S1 O15 -92(2) . . . . ?
C15 C14 S1 O15 84(2) . . . . ?
C13 C14 S1 O14 148(2) . . . . ?
C15 C14 S1 O14 -37(2) . . . . ?
C13 C14 S1 O13 68.4(12) . . . . ?
C15 C14 S1 O13 -116.4(11) . . . . ?
C13 C14 S1 O16 29(2) . . . . ?
C15 C14 S1 O16 -156(2) . . . . ?
C13 C12 C20 C26 102.7(13) . . . . ?
C11 C12 C20 C26 -74.1(16) . . . . ?
Na1 O2 C21 C26 11.8(14) 8_466 . . . ?
Na1 O2 C21 C22 -167.0(9) 8_466 . . . ?
O2 C21 C22 C23 178.8(11) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
O2 C21 C22 C30 -1.0(16) . . . . ?
C26 C21 C22 C30 -179.8(14) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C30 C22 C23 C24 179.8(13) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 S2 -178.7(8) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
S2 C24 C25 C26 178.7(8) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C24 C25 C26 C20 172.7(15) . . . . ?
O2 C21 C26 C25 -178.8(11) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
O2 C21 C26 C20 8.6(15) . . . . ?
C22 C21 C26 C20 -172.6(16) . . . . ?
C12 C20 C26 C25 -72.9(16) . . . . ?
C12 C20 C26 C21 99.7(15) . . . . ?
C23 C24 S2 O24 -63(2) . . . . ?
C25 C24 S2 O24 118(2) . . . . ?
C23 C24 S2 O22 97.8(13) . . . . ?
C25 C24 S2 O22 -80.9(13) . . . . ?
C23 C24 S2 O25 58(2) . . . . ?
C25 C24 S2 O25 -121(2) . . . . ?
C23 C24 S2 O21 -24.0(13) . . . . ?
C25 C24 S2 O21 157.3(12) . . . . ?
C23 C24 S2 O26 176(2) . . . . ?
C25 C24 S2 O26 -3(2) . . . . ?
C23 C24 S2 O23 -140.7(11) . . . . ?
C25 C24 S2 O23 40.6(12) . . . . ?
C23 C22 C30 C36 76.5(13) . . . . ?
C21 C22 C30 C36 -103.7(15) . . . . ?
O3 C31 C32 C33 -177.8(11) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
O3 C31 C32 C40 2.0(15) . . . . ?
C36 C31 C32 C40 179.8(15) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C40 C32 C33 C34 -179.8(14) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 S3 -177.1(8) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
S3 C34 C35 C36 177.3(8) . . . . ?
O3 C31 C36 C35 177.7(11) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
O3 C31 C36 C30 0.1(14) . . . . ?
C32 C31 C36 C30 -177.6(13) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C35 C36 C30 177.6(13) . . . . ?
C22 C30 C36 C31 75.2(15) . . . . ?
C22 C30 C36 C35 -102.4(12) . . . . ?
C33 C34 S3 O33 -113.3(13) . . . . ?
C35 C34 S3 O33 69.4(14) . . . . ?
C33 C34 S3 O34 -12.7(14) . . . . ?
C35 C34 S3 O34 170.1(13) . . . . ?
C33 C34 S3 O32 120.9(15) . . . . ?
C35 C34 S3 O32 -56.4(16) . . . . ?
C33 C34 S3 O36 -133.4(13) . . . . ?
C35 C34 S3 O36 49.3(14) . . . . ?
C33 C34 S3 O35 108.3(16) . . . . ?
C35 C34 S3 O35 -69.0(16) . . . . ?
C33 C34 S3 O31 3.5(13) . . . . ?
C35 C34 S3 O31 -173.8(12) . . . . ?
O36 S3 O34 Na1 -168.4(17) . . . . ?
O35 S3 O34 Na1 -47(2) . . . . ?
C34 S3 O34 Na1 72.7(19) . . . . ?
C31 C32 C40 C46 -79.5(16) . . . . ?
C33 C32 C40 C46 100.3(14) . . . . ?
O4 C41 C42 C43 176.9(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
O4 C41 C42 C10 -4.6(16) . . . . ?
C46 C41 C42 C10 178.5(15) . . . . ?
C16 C10 C42 C43 81.8(13) . . . . ?
C16 C10 C42 C41 -96.8(15) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C10 C42 C43 C44 -178.6(14) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 S4 179.9(8) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
S4 C44 C45 C46 -179.9(8) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C44 C45 C46 C40 -179.8(15) . . . . ?
O4 C41 C46 C45 -176.9(9) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
O4 C41 C46 C40 2.9(16) . . . . ?
C42 C41 C46 C40 179.8(15) . . . . ?
C32 C40 C46 C45 -79.0(15) . . . . ?
C32 C40 C46 C41 101.2(16) . . . . ?
C43 C44 S4 O41 -173.0(16) . . . . ?
C45 C44 S4 O41 6.9(17) . . . . ?
C43 C44 S4 O46 35.2(18) . . . . ?
C45 C44 S4 O46 -144.9(17) . . . . ?
C43 C44 S4 O44 155.2(17) . . . . ?
C45 C44 S4 O44 -24.9(17) . . . . ?
C43 C44 S4 O45 -86.8(18) . . . . ?
C45 C44 S4 O45 93.1(18) . . . . ?
C43 C44 S4 O43 61.8(16) . . . . ?
C45 C44 S4 O43 -118.3(16) . . . . ?
C43 C44 S4 O42 -53.7(16) . . . . ?
C45 C44 S4 O42 126.2(15) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C110 C101 C102 C103 180.0(4) . . . . ?
C106 C101 C102 C120 -179.9(4) . . . . ?
C110 C101 C102 C120 0.1(5) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C120 C102 C103 C104 179.9(4) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C140 180.0(4) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C140 C104 C105 C106 180.0(4) . . . . ?
C103 C104 C105 C150 180.0(4) . . . . ?
C140 C104 C105 C150 0.0(5) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C110 C101 C106 C105 180.0(4) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C150 C105 C106 C101 -180.0(4) . . . . ?
C106 C101 C110 N111 -103.9(9) . . . . ?
C102 C101 C110 N111 76.1(10) . . . . ?
C101 C110 N111 C112 53.1(14) . . . . ?
C101 C110 N111 C115 -126.8(14) . . . . ?
C115 N111 C112 N113 0.0 . . . . ?
C110 N111 C112 N113 -179.99(19) . . . . ?
N111 C112 N113 C114 0.0 . . . . ?
N111 C112 N113 C116 -179.9(5) . . . . ?
C112 N113 C114 C115 0.0 . . . . ?
C116 N113 C114 C115 179.9(5) . . . . ?
N113 C114 C115 N111 0.0 . . . . ?
C112 N111 C115 C114 0.0 . . . . ?
C110 N111 C115 C114 179.98(19) . . . . ?
C103 C102 C120 N121 -22.0(12) . . . . ?
C101 C102 C120 N121 158.0(11) . . . . ?
C102 C120 N121 C122 105.7(15) . . . . ?
C102 C120 N121 C125 -74.3(15) . . . . ?
C125 N121 C122 N123 0.0 . . . . ?
C120 N121 C122 N123 -179.97(18) . . . . ?
N121 C122 N123 C124 0.0 . . . . ?
N121 C122 N123 C126 -180.0(5) . . . . ?
C122 N123 C124 C125 0.0 . . . . ?
C126 N123 C124 C125 180.0(5) . . . . ?
N123 C124 C125 N121 0.0 . . . . ?
C122 N121 C125 C124 0.0 . . . . ?
C120 N121 C125 C124 179.97(19) . . . . ?
C103 C104 C140 N141 19.6(12) . . . . ?
C105 C104 C140 N141 -160.4(11) . . . . ?
C104 C140 N141 C145 54.3(17) . . . . ?
C104 C140 N141 C142 -125.7(17) . . . . ?
C145 N141 C142 N143 0.0 . . . . ?
C140 N141 C142 N143 179.99(18) . . . . ?
N141 C142 N143 C144 0.0 . . . . ?
N141 C142 N143 C146 180.0(5) . . . . ?
C142 N143 C144 C145 0.0 . . . . ?
C146 N143 C144 C145 -180.0(5) . . . . ?
C142 N141 C145 C144 0.0 . . . . ?
C140 N141 C145 C144 -180.0(2) . . . . ?
N143 C144 C145 N141 0.0 . . . . ?
C106 C105 C150 N151 98.1(9) . . . . ?
C104 C105 C150 N151 -81.9(10) . . . . ?
C105 C150 N151 C152 -35.1(15) . . . . ?
C105 C150 N151 C155 144.9(15) . . . . ?
C155 N151 C152 N153 0.0 . . . . ?
C150 N151 C152 N153 -179.98(19) . . . . ?
N151 C152 N153 C154 0.0 . . . . ?
N151 C152 N153 C156 -179.9(5) . . . . ?
C152 N153 C154 C155 0.0 . . . . ?
C156 N153 C154 C155 180.0(5) . . . . ?
C152 N151 C155 C154 0.0 . . . . ?
C150 N151 C155 C154 179.99(19) . . . . ?
N153 C154 C155 N151 0.0 . . . . ?

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
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.97 2.762(18) 156.7 . yes
O2 H2 O3 0.84 2.03 2.810(18) 153.7 . yes
O3 H3 O4 0.84 1.92 2.719(17) 159.0 . yes
O4 H4 O1 0.84 2.01 2.805(19) 157.4 . yes
O4 H4 O35^b 0.84 2.58 3.02(2) 113.8 8_466 yes
C120^a H12B^a S3 0.99 2.87 3.81(2) 159.6 . yes
C126^a H12C^a O01W 0.98 1.92 2.49(4) 114.5 5 yes

_refine_diff_density_max         0.970
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.156



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170817B
_database_code_depnum_ccdc_archive 'CCDC 2127103'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_170817B             
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Ce1             5.60 eA-3 
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT972_170817B             
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Ce1            -6.34 eA-3    
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

# End Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H66 Ce2 O45 S8, C21 H27 N6, Cl, 21(H2 O)'
_chemical_formula_sum            'C77 H135 Ce2 Cl N6 O66 S8'
_chemical_formula_weight         2773.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1456(4)
_cell_length_b                   18.3448(5)
_cell_length_c                   19.8609(5)
_cell_angle_alpha                90.342(1)
_cell_angle_beta                 102.804(1)
_cell_angle_gamma                102.467(1)
_cell_volume                     5592.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      73.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    8.781
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3224
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140358
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19727
_reflns_number_gt                19452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed v. 4 (Barbour, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+64.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19727
_refine_ls_number_parameters     1544
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.06047(2) 0.90675(2) 0.16048(2) 0.02538(11) Uani 1 1 d D . . . .
O11W O 0.142896 1.023272 0.113731 0.065 Uani 1 1 d . . . . .
H11A H 0.184553 1.044370 0.146782 0.097 Uiso 1 1 d D U . . .
H11B H 0.163280 1.008074 0.081595 0.097 Uiso 1 1 d D U . . .
O12W O -0.040434 0.960119 0.067500 0.033 Uani 1 1 d . . . . .
H12A H -0.040724 1.006395 0.067907 0.050 Uiso 1 1 d D U . . .
H12B H -0.090510 0.934871 0.047241 0.050 Uiso 1 1 d D U . . .
O13W O -0.029821 0.808272 0.067311 0.029 Uani 1 1 d . . . . .
H13A H -0.022150 0.764200 0.063114 0.043 Uiso 1 1 d D U . . .
H13B H -0.068270 0.815737 0.032830 0.043 Uiso 1 1 d D U . . .
O14W O 0.147439 0.871075 0.074710 0.041 Uani 1 1 d . . . . .
H14A H 0.145954 0.825360 0.065690 0.062 Uiso 1 1 d D U . . .
H14B H 0.198342 0.896792 0.075490 0.062 Uiso 1 1 d D U . . .
O15W O 0.219253 0.930594 0.219755 0.057 Uani 1 1 d . . . . .
H15A H 0.256960 0.923904 0.197957 0.086 Uiso 1 1 d D U . . .
H15B H 0.235171 0.921172 0.261876 0.086 Uiso 1 1 d D U . . .
O16W O 0.081336 0.897463 0.295327 0.037 Uani 1 1 d . . . . .
H16A H 0.102025 0.939530 0.317614 0.055 Uiso 1 1 d D U . . .
H16B H 0.112120 0.866685 0.311579 0.055 Uiso 1 1 d D U . . .
Ce2 Ce 0.42876(2) 0.62536(2) 0.60921(2) 0.01226(9) Uani 1 1 d D . . . .
O21W O 0.46196(15) 0.76659(9) 0.60894(13) 0.0333(11) Uani 1 1 d G . . . .
H21A H 0.467441 0.786458 0.571157 0.050 Uiso 1 1 d DG U . . .
H21B H 0.433238 0.789822 0.629044 0.050 Uiso 1 1 d DG U . . .
O22W O 0.45603(15) 0.63108(15) 0.49074(9) 0.0241(9) Uani 1 1 d G . . . .
H22A H 0.425277 0.602384 0.456340 0.036 Uiso 1 1 d DG U . . .
H22B H 0.488986 0.667447 0.476664 0.036 Uiso 1 1 d DG U . . .
O23W O 0.59038(10) 0.68012(13) 0.60855(12) 0.0226(9) Uani 1 1 d G . . . .
H23A H 0.614246 0.651558 0.589143 0.034 Uiso 1 1 d DG U . . .
H23B H 0.600360 0.723285 0.592709 0.034 Uiso 1 1 d DG U . . .
O24W O 0.52247(16) 0.53016(12) 0.63442(14) 0.0197(9) Uani 1 1 d G . . . .
H24A H 0.562096 0.529367 0.612634 0.030 Uiso 1 1 d DG U . . .
H24B H 0.500576 0.485783 0.643090 0.030 Uiso 1 1 d DG U . . .
O25W O 0.51201(14) 0.67215(15) 0.72822(9) 0.0220(9) Uani 1 1 d G . . . .
H25A H 0.533130 0.643610 0.757598 0.033 Uiso 1 1 d DG U . . .
H25B H 0.542158 0.716592 0.737282 0.033 Uiso 1 1 d DG U . . .
O26W O 0.31570(13) 0.65907(15) 0.66609(13) 0.0183(8) Uani 1 1 d G . . . .
H26A H 0.301528 0.634444 0.699546 0.027 Uiso 1 1 d DG U . . .
H26B H 0.315096 0.704666 0.673178 0.027 Uiso 1 1 d DG U . . .
O27W O 0.30600(12) 0.66155(15) 0.52306(11) 0.0263(10) Uani 1 1 d G . . . .
H27A H 0.268786 0.679489 0.538155 0.039 Uiso 1 1 d DG U . . .
H27B H 0.317546 0.685085 0.488329 0.039 Uiso 1 1 d DG U . . .
O1A O -0.1019(3) 0.2867(2) 0.3071(2) 0.0184(8) Uani 1 1 d . . . . .
H1A H -0.072099 0.321384 0.335903 0.028 Uiso 1 1 calc R U . . .
C10A C -0.1246(3) 0.2216(3) 0.1682(3) 0.0114(10) Uani 1 1 d . . . . .
H10A H -0.180989 0.219680 0.180843 0.014 Uiso 1 1 calc R U . . .
H10B H -0.134024 0.182557 0.130961 0.014 Uiso 1 1 calc R U . . .
C11A C -0.0511(3) 0.2398(3) 0.2959(3) 0.0115(10) Uani 1 1 d . . . . .
C12A C 0.0110(4) 0.2278(3) 0.3541(3) 0.0152(11) Uani 1 1 d . . . . .
C13A C 0.0642(4) 0.1794(3) 0.3468(3) 0.0173(12) Uani 1 1 d . . . . .
H13C H 0.105492 0.169452 0.385752 0.021 Uiso 1 1 calc R U . . .
C14A C 0.0567(4) 0.1456(3) 0.2822(3) 0.0183(12) Uani 1 1 d . . . . .
C15A C -0.0040(3) 0.1594(3) 0.2246(3) 0.0144(11) Uani 1 1 d . . . . .
H15C H -0.007521 0.136506 0.180770 0.017 Uiso 1 1 calc R U . . .
C16A C -0.0590(3) 0.2060(3) 0.2306(3) 0.0109(10) Uani 1 1 d . . . . .
S1A S 0.12310(10) 0.08435(8) 0.27105(9) 0.0280(4) Uani 1 1 d . . . . .
O11A O 0.0654(3) 0.0255(3) 0.2213(3) 0.0414(14) Uani 1 1 d . . . . .
O12A O 0.1940(3) 0.1257(3) 0.2430(3) 0.0393(13) Uani 1 1 d . . . . .
O13A O 0.1509(3) 0.0543(3) 0.3381(3) 0.0413(14) Uani 1 1 d . . . . .
O2A O -0.0706(2) 0.3977(2) 0.41501(19) 0.0134(8) Uani 1 1 d . . . . .
H2A H -0.091921 0.415663 0.378069 0.020 Uiso 1 1 calc R U . . .
C20A C 0.0172(4) 0.2670(3) 0.4228(3) 0.0150(11) Uani 1 1 d . . . . .
H20A H 0.050101 0.241818 0.460133 0.018 Uiso 1 1 calc R U . . .
H20B H -0.042242 0.261967 0.430512 0.018 Uiso 1 1 calc R U . . .
C21A C 0.0176(3) 0.4083(3) 0.4228(2) 0.0102(10) Uani 1 1 d . . . . .
C22A C 0.0627(3) 0.4835(3) 0.4268(2) 0.0097(10) Uani 1 1 d . . . . .
C23A C 0.1534(3) 0.5003(3) 0.4415(2) 0.0095(10) Uani 1 1 d . . . . .
H23C H 0.184814 0.550889 0.446195 0.011 Uiso 1 1 calc R U . . .
C24A C 0.1978(3) 0.4424(3) 0.4491(3) 0.0106(10) Uani 1 1 d . . . . .
C25A C 0.1528(4) 0.3688(3) 0.4401(3) 0.0136(11) Uani 1 1 d . . . . .
H25C H 0.184118 0.330188 0.442382 0.016 Uiso 1 1 calc R U . . .
C26A C 0.0616(3) 0.3499(3) 0.4274(3) 0.0123(10) Uani 1 1 d . . . . .
S2A S 0.31253(8) 0.46337(7) 0.47252(6) 0.0108(2) Uani 1 1 d . . . . .
O21A O 0.3374(2) 0.5068(2) 0.53894(19) 0.0152(8) Uani 1 1 d . . . . .
O22A O 0.3384(2) 0.3924(2) 0.4785(2) 0.0184(8) Uani 1 1 d . . . . .
O23A O 0.3436(2) 0.5075(2) 0.41790(19) 0.0151(8) Uani 1 1 d . . . . .
O3A O -0.1092(2) 0.4630(2) 0.29264(18) 0.0117(7) Uani 1 1 d . . . . .
H3A H -0.124739 0.436442 0.255481 0.017 Uiso 1 1 calc R U . . .
C30A C 0.0137(3) 0.5463(3) 0.4142(3) 0.0106(10) Uani 1 1 d . . . . .
H30A H -0.045206 0.528862 0.422904 0.013 Uiso 1 1 calc R U . . .
H30B H 0.044865 0.589402 0.446968 0.013 Uiso 1 1 calc R U . . .
C31A C -0.0535(3) 0.5277(3) 0.2843(3) 0.0085(10) Uani 1 1 d . . . . .
C32A C -0.0574(3) 0.5487(3) 0.2161(3) 0.0082(10) Uani 1 1 d . . . . .
C33A C -0.0022(3) 0.6139(3) 0.2040(3) 0.0094(10) Uani 1 1 d . . . . .
H33A H -0.003927 0.628935 0.158137 0.011 Uiso 1 1 calc R U . . .
C34A C 0.0562(3) 0.6575(3) 0.2599(3) 0.0102(10) Uani 1 1 d . . . . .
C35A C 0.0596(3) 0.6363(3) 0.3271(3) 0.0104(10) Uani 1 1 d . . . . .
H35A H 0.099246 0.666915 0.364347 0.013 Uiso 1 1 calc R U . . .
C36A C 0.0058(3) 0.5710(3) 0.3406(3) 0.0080(10) Uani 1 1 d . . . . .
S3A S 0.12771(8) 0.73849(7) 0.24240(7) 0.0130(3) Uani 1 1 d . . . . .
O31A O 0.0732(2) 0.7792(2) 0.1945(2) 0.0163(8) Uani 1 1 d . . . . .
O32A O 0.1690(3) 0.7800(2) 0.3083(2) 0.0197(9) Uani 1 1 d . . . . .
O33A O 0.1896(2) 0.7131(2) 0.2092(2) 0.0193(8) Uani 1 1 d . . . . .
O4A O -0.1885(2) 0.3476(2) 0.19367(18) 0.0094(7) Uani 1 1 d . . . . .
H4A H -0.172342 0.327055 0.230490 0.014 Uiso 1 1 calc R U . . .
C40A C -0.1205(3) 0.5007(3) 0.1555(3) 0.0095(10) Uani 1 1 d . . . . .
H40A H -0.127802 0.531043 0.114491 0.011 Uiso 1 1 calc R U . . .
H40B H -0.178112 0.484617 0.167030 0.011 Uiso 1 1 calc R U . . .
C41A C -0.1226(3) 0.3607(3) 0.1586(2) 0.0085(10) Uani 1 1 d . . . . .
C42A C -0.0927(3) 0.2981(3) 0.1421(3) 0.0092(10) Uani 1 1 d . . . . .
C43A C -0.0291(3) 0.3071(3) 0.1041(3) 0.0117(10) Uani 1 1 d . . . . .
H43A H -0.008177 0.265222 0.092486 0.014 Uiso 1 1 calc R U . . .
C44A C 0.0041(3) 0.3776(3) 0.0829(3) 0.0115(10) Uani 1 1 d . . . . .
C45A C -0.0252(3) 0.4392(3) 0.0999(3) 0.0107(10) Uani 1 1 d . . . . .
H45A H -0.001518 0.486994 0.085543 0.013 Uiso 1 1 calc R U . . .
C46A C -0.0892(3) 0.4318(3) 0.1380(2) 0.0087(10) Uani 1 1 d . . . . .
S4A S 0.08114(8) 0.38499(7) 0.03069(6) 0.0121(2) Uani 1 1 d . . . . .
O41A O 0.1127(3) 0.4633(2) 0.0219(2) 0.0192(8) Uani 1 1 d . . . . .
O42A O 0.1487(3) 0.3478(3) 0.0671(2) 0.0233(9) Uani 1 1 d . . . . .
O43A O 0.0328(3) 0.3426(2) -0.03451(19) 0.0171(8) Uani 1 1 d . . . . .
O1B O 0.9155(3) 0.7757(2) 0.2879(2) 0.0214(9) Uani 1 1 d . . . . .
H1B H 0.912369 0.798163 0.323879 0.032 Uiso 1 1 calc R U . . .
C10B C 0.8828(4) 0.7104(3) 0.4054(3) 0.0191(12) Uani 1 1 d . . . . .
H10H H 0.945751 0.727605 0.407082 0.023 Uiso 1 1 calc R U . . .
H10I H 0.876307 0.672393 0.440209 0.023 Uiso 1 1 calc R U . . .
C11B C 0.8542(4) 0.7111(3) 0.2756(3) 0.0162(11) Uani 1 1 d . . . . .
C12B C 0.8109(4) 0.6816(3) 0.2085(3) 0.0150(11) Uani 1 1 d . . . . .
C13B C 0.7495(3) 0.6146(3) 0.2015(3) 0.0132(11) Uani 1 1 d . . . . .
H13D H 0.719329 0.593848 0.156527 0.016 Uiso 1 1 calc R U . . .
C14B C 0.7313(3) 0.5772(3) 0.2590(3) 0.0117(10) Uani 1 1 d . . . . .
C15B C 0.7748(3) 0.6066(3) 0.3255(3) 0.0142(11) Uani 1 1 d . . . . .
H15D H 0.762750 0.580701 0.364741 0.017 Uiso 1 1 calc R U . . .
C16B C 0.8364(4) 0.6746(3) 0.3340(3) 0.0147(11) Uani 1 1 d . . . . .
S1B S 0.65420(8) 0.49121(7) 0.24532(6) 0.0113(2) Uani 1 1 d . . . . .
O11B O 0.6275(2) 0.4761(2) 0.3106(2) 0.0174(8) Uani 1 1 d . . . . .
O12B O 0.5830(3) 0.5022(2) 0.1894(2) 0.0242(9) Uani 1 1 d . . . . .
O13B O 0.6963(2) 0.4340(2) 0.2259(2) 0.0160(8) Uani 1 1 d . . . . .
O2B O 0.9222(3) 0.8742(2) 0.1921(2) 0.0235(9) Uani 1 1 d . . . . .
H2B H 0.927086 0.844944 0.224419 0.035 Uiso 1 1 calc R U . . .
C20B C 0.8311(4) 0.7217(3) 0.1463(3) 0.0209(12) Uani 1 1 d . . . . .
H20C H 0.809536 0.686349 0.105092 0.025 Uiso 1 1 calc R U . . .
H20D H 0.895036 0.738297 0.153003 0.025 Uiso 1 1 calc R U . . .
C21B C 0.8376(4) 0.8626(3) 0.1580(4) 0.0297(16) Uani 1 1 d . . . . .
C22B C 0.7960(5) 0.9226(4) 0.1475(4) 0.039(2) Uani 1 1 d . . . . .
C23B C 0.7085(5) 0.9106(4) 0.1125(5) 0.048(2) Uani 1 1 d . . . . .
H23D H 0.680147 0.951215 0.106767 0.057 Uiso 1 1 calc R U . . .
C24B C 0.6635(5) 0.8401(4) 0.0865(4) 0.041(2) Uani 1 1 d . . . . .
C25B C 0.7032(4) 0.7799(4) 0.0969(3) 0.0301(16) Uani 1 1 d . . . . .
H25D H 0.670669 0.731306 0.079507 0.036 Uiso 1 1 calc R U . . .
C26B C 0.7904(4) 0.7893(3) 0.1327(3) 0.0268(15) Uani 1 1 d . . . . .
S2B S 0.55730(12) 0.82892(10) 0.03379(11) 0.0440(5) Uani 1 1 d . . . . .
O21B O 0.5170(3) 0.7511(3) 0.0327(3) 0.0409(13) Uani 1 1 d . . . . .
O22B O 0.5150(4) 0.8805(4) 0.0633(4) 0.076(2) Uani 1 1 d . . . . .
O23B O 0.5704(4) 0.8517(4) -0.0343(4) 0.072(2) Uani 1 1 d . . . . .
O3B O 0.9283(3) 0.9549(2) 0.3070(3) 0.0308(11) Uani 1 1 d . . . . .
H3B H 0.919468 0.932655 0.268059 0.046 Uiso 1 1 calc R U . . .
C30B C 0.8442(5) 1.0017(4) 0.1744(4) 0.041(2) Uani 1 1 d . . . . .
H30H H 0.907617 1.005791 0.180315 0.049 Uiso 1 1 calc R U . . .
H30I H 0.826496 1.037318 0.139854 0.049 Uiso 1 1 calc R U . . .
C31B C 0.8695(4) 0.9993(3) 0.3049(4) 0.0331(18) Uani 1 1 d . . . . .
C32B C 0.8555(4) 1.0208(3) 0.3683(4) 0.0306(16) Uani 1 1 d . . . . .
C33B C 0.7951(4) 1.0644(4) 0.3686(5) 0.040(2) Uani 1 1 d . . . . .
H33B H 0.784907 1.080015 0.411146 0.048 Uiso 1 1 calc R U . . .
C34B C 0.7500(4) 1.0849(4) 0.3071(5) 0.046(2) Uani 1 1 d D . . . .
C35B C 0.7655(4) 1.0656(4) 0.2454(4) 0.0365(17) Uani 1 1 d . U . . .
H35B H 0.734460 1.081609 0.203830 0.044 Uiso 1 1 calc R U . . .
C36B C 0.8262(4) 1.0227(3) 0.2425(4) 0.0347(18) Uani 1 1 d . . . . .
S3B S 0.67017(11) 1.13854(10) 0.30584(15) 0.0543(7) Uani 1 1 d D . . . .
O31B O 0.5903(5) 1.0859(5) 0.3021(7) 0.0543(14) Uani 0.5 1 d D U P A 1
O32B O 0.6866(7) 1.1713(6) 0.3809(4) 0.0543(14) Uani 0.5 1 d D U P A 1
O33B O 0.6836(8) 1.2006(5) 0.2661(6) 0.0543(14) Uani 0.5 1 d D U P A 1
O34B O 0.6030(6) 1.1160(6) 0.2421(5) 0.0543(14) Uani 0.5 1 d D U P A 2
O35B O 0.6320(7) 1.1260(6) 0.3661(5) 0.0543(14) Uani 0.5 1 d D U P A 2
O36B O 0.7184(7) 1.2145(4) 0.3054(7) 0.0543(14) Uani 0.5 1 d D U P A 2
O4B O 0.9777(3) 0.8642(2) 0.4157(2) 0.0258(10) Uani 1 1 d . . . . .
H4B H 0.981376 0.892480 0.382848 0.039 Uiso 1 1 calc R U . . .
C40B C 0.9021(4) 0.9922(3) 0.4333(4) 0.0315(16) Uani 1 1 d . . . . .
H40C H 0.900910 1.023170 0.473877 0.038 Uiso 1 1 calc R U . . .
H40D H 0.963744 0.995683 0.431828 0.038 Uiso 1 1 calc R U . . .
C41B C 0.8941(4) 0.8507(3) 0.4260(3) 0.0214(13) Uani 1 1 d . . . . .
C42B C 0.8475(4) 0.7763(3) 0.4242(3) 0.0196(12) Uani 1 1 d . . . . .
C43B C 0.7647(4) 0.7639(3) 0.4387(3) 0.0204(12) Uani 1 1 d . . . . .
H43B H 0.731963 0.714080 0.438277 0.025 Uiso 1 1 calc R U . . .
C44B C 0.7298(4) 0.8231(3) 0.4536(3) 0.0239(13) Uani 1 1 d . . . . .
C45B C 0.7763(4) 0.8961(4) 0.4539(4) 0.0273(14) Uani 1 1 d . . . . .
H45B H 0.751492 0.936250 0.463767 0.033 Uiso 1 1 calc R U . . .
C46B C 0.8583(4) 0.9112(3) 0.4400(3) 0.0262(14) Uani 1 1 d . . . . .
S4B S 0.62410(11) 0.80871(9) 0.46936(9) 0.0276(3) Uani 1 1 d . . . . .
O41B O 0.5776(3) 0.7340(3) 0.4406(2) 0.0296(10) Uani 1 1 d . . . . .
O42B O 0.6328(5) 0.8150(3) 0.5438(3) 0.0503(15) Uani 1 1 d . . . . .
O43B O 0.5860(3) 0.8668(3) 0.4338(3) 0.0390(12) Uani 1 1 d . . . . .
C1 C 0.3099(4) 0.5921(3) 0.2097(3) 0.0223(13) Uani 1 1 d . . . . .
C2 C 0.2662(4) 0.5856(4) 0.1401(3) 0.0247(13) Uani 1 1 d . . . . .
H2 H 0.204583 0.568718 0.128033 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3109(4) 0.6032(4) 0.0889(3) 0.0253(14) Uani 1 1 d . . . . .
C4 C 0.4015(4) 0.6276(3) 0.1064(3) 0.0223(13) Uani 1 1 d . . . . .
H4 H 0.432869 0.639235 0.071173 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4457(4) 0.6348(3) 0.1757(3) 0.0217(13) Uani 1 1 d . . . . .
C6 C 0.4000(4) 0.6167(3) 0.2269(3) 0.0228(13) Uani 1 1 d . . . . .
H6 H 0.430373 0.621267 0.274009 0.027 Uiso 1 1 calc R U . . .
N11 N 0.2201(3) 0.4914(3) 0.2600(2) 0.0213(11) Uani 1 1 d . . . . .
C11 C 0.2603(5) 0.5719(4) 0.2650(3) 0.0302(15) Uani 1 1 d . . . . .
H11C H 0.300357 0.585455 0.310956 0.036 Uiso 1 1 calc R U . . .
H11D H 0.214376 0.600755 0.260468 0.036 Uiso 1 1 calc R U . . .
N12 N 0.2042(3) 0.3723(3) 0.2514(3) 0.0298(13) Uani 1 1 d . . . . .
C12 C 0.2591(4) 0.4370(3) 0.2517(3) 0.0228(13) Uani 1 1 d . . . . .
H12 H 0.317383 0.443351 0.246849 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1262(4) 0.3854(5) 0.2592(4) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.075164 0.348707 0.260396 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1358(4) 0.4590(6) 0.2647(3) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.092647 0.484782 0.270845 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2223(6) 0.2986(4) 0.2419(5) 0.053(2) Uani 1 1 d . . . . .
H15E H 0.176629 0.269363 0.204737 0.079 Uiso 1 1 calc R U . . .
H15F H 0.223656 0.272644 0.284950 0.079 Uiso 1 1 calc R U . . .
H15G H 0.278882 0.304555 0.229637 0.079 Uiso 1 1 calc R U . . .
N31 N 0.3001(3) 0.6528(3) -0.0282(2) 0.0246(12) Uani 1 1 d . . . . .
C31 C 0.2623(5) 0.5944(4) 0.0139(3) 0.0361(18) Uani 1 1 d . . . . .
H31A H 0.262858 0.544788 -0.005592 0.043 Uiso 1 1 calc R U . . .
H31B H 0.200865 0.596322 0.011203 0.043 Uiso 1 1 calc R U . . .
N32 N 0.3735(3) 0.7086(3) -0.0985(2) 0.0203(11) Uani 1 1 d . . . . .
C32 C 0.3508(4) 0.6439(4) -0.0709(3) 0.0220(13) Uani 1 1 d . . . . .
H32 H 0.367689 0.598992 -0.079872 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3377(4) 0.7607(4) -0.0724(3) 0.0227(13) Uani 1 1 d . . . . .
H33 H 0.344422 0.811723 -0.083299 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2909(4) 0.7259(4) -0.0279(3) 0.0255(14) Uani 1 1 d . . . . .
H34 H 0.258524 0.747442 -0.001970 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4302(4) 0.7209(4) -0.1472(3) 0.0316(16) Uani 1 1 d . . . . .
H35C H 0.403087 0.745004 -0.187445 0.047 Uiso 1 1 calc R U . . .
H35D H 0.439303 0.672800 -0.162142 0.047 Uiso 1 1 calc R U . . .
H35E H 0.486483 0.753163 -0.124549 0.047 Uiso 1 1 calc R U . . .
N51 N 0.5722(3) 0.7390(3) 0.2205(3) 0.0305(13) Uani 1 1 d . . . . .
C51 C 0.5437(4) 0.6602(4) 0.1942(4) 0.0296(15) Uani 1 1 d . . . . .
H51A H 0.568254 0.628293 0.229850 0.035 Uiso 1 1 calc R U . . .
H51B H 0.566653 0.653920 0.152736 0.035 Uiso 1 1 calc R U . . .
N52 N 0.5797(4) 0.8564(4) 0.2358(4) 0.0498(19) Uani 1 1 d . . . . .
C52 C 0.5305(5) 0.7925(4) 0.2035(5) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.474724 0.786797 0.173205 0.051 Uiso 1 1 calc R U . . .
C53 C 0.6551(5) 0.8426(6) 0.2738(4) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.701802 0.878222 0.301824 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6514(4) 0.7696(5) 0.2644(4) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.695109 0.743672 0.284251 0.053 Uiso 1 1 calc R U . . .
C55 C 0.5556(7) 0.9288(5) 0.2314(8) 0.086(4) Uani 1 1 d . . . . .
H55A H 0.607805 0.968674 0.247658 0.129 Uiso 1 1 calc R U . . .
H55B H 0.514057 0.930364 0.260375 0.129 Uiso 1 1 calc R U . . .
H55C H 0.528722 0.935905 0.183312 0.129 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1795(3) 0.7251(3) 0.5565(3) 0.0604(12) Uani 0.5 1 d . . P . .
Cl2 Cl 0.3496(4) 0.8157(3) 0.2085(4) 0.0834(18) Uani 0.5 1 d . . P . .
O01W O 0.7810(5) 0.9510(5) -0.0114(4) 0.078(2) Uani 1 1 d D . . . .
H01A H 0.754(5) 0.986(3) -0.011(4) 0.116 Uiso 1 1 d D U . . .
H01B H 0.744(5) 0.910(3) -0.026(8) 0.116 Uiso 1 1 d D U . . .
O02W O -0.0336(4) 0.1072(3) 0.0588(3) 0.0385(12) Uani 1 1 d D . . . .
H02A H 0.018(2) 0.132(5) 0.061(4) 0.058 Uiso 1 1 d D U . . .
H02B H -0.066(4) 0.113(5) 0.020(2) 0.058 Uiso 1 1 d D U . . .
O03W O 0.1373(5) 0.8204(5) 0.4606(5) 0.081(2) Uani 1 1 d D U . . .
H03A H 0.154(9) 0.793(5) 0.493(4) 0.122 Uiso 1 1 d D U . . .
H03B H 0.160(9) 0.8661(17) 0.473(6) 0.122 Uiso 1 1 d D U . . .
O04W O 0.1351(4) 0.1942(4) 0.0589(3) 0.0531(16) Uani 1 1 d D . . . .
H04A H 0.176(4) 0.215(5) 0.040(5) 0.080 Uiso 1 1 d D U . . .
H04B H 0.150(6) 0.158(4) 0.082(5) 0.080 Uiso 1 1 d D U . . .
O05W O 0.1466(3) 0.7227(3) 0.0649(2) 0.0335(11) Uani 1 1 d D . . . .
H05A H 0.159(6) 0.716(4) 0.1081(8) 0.050 Uiso 1 1 d D U . . .
H05B H 0.114(5) 0.682(2) 0.044(3) 0.050 Uiso 1 1 d D U . . .
O06W O 0.5769(3) 0.6106(3) 0.3588(2) 0.0265(10) Uani 1 1 d D . . . .
H06A H 0.575(5) 0.649(3) 0.383(3) 0.040 Uiso 1 1 d D U . . .
H06B H 0.617(4) 0.590(3) 0.381(3) 0.040 Uiso 1 1 d D U . . .
O07W O 0.4136(3) 0.4230(3) 0.1870(3) 0.0345(11) Uani 1 1 d D . . . .
H07A H 0.458(4) 0.457(3) 0.187(4) 0.052 Uiso 1 1 d D U . . .
H07B H 0.393(5) 0.402(4) 0.1467(17) 0.052 Uiso 1 1 d D U . . .
O08W O 0.4204(6) 0.8386(5) 0.3491(5) 0.093(3) Uani 1 1 d D . . . .
H08A H 0.382(7) 0.850(7) 0.316(4) 0.139 Uiso 1 1 d D U . . .
H08B H 0.437(8) 0.801(5) 0.336(6) 0.139 Uiso 1 1 d D U . . .
O09W O 0.5595(9) 1.0413(7) 0.0705(6) 0.124(4) Uani 1 1 d D U . . .
H09A H 0.552(14) 0.995(2) 0.078(8) 0.186 Uiso 1 1 d D U . . .
H09B H 0.554(13) 1.066(7) 0.105(5) 0.186 Uiso 1 1 d D U . . .
O10W O 0.3296(5) 0.9346(5) 0.1363(5) 0.0258(19) Uani 0.5 1 d . U P B 1
O17W O 0.2981(7) 0.9343(6) -0.0133(6) 0.039(2) Uani 0.5 1 d . . P C 1
O18W O 0.3229(11) 0.2233(13) 0.0811(9) 0.076(7) Uani 0.5 1 d . . P D 1
O19W O 0.3762(8) 0.1872(6) 0.2316(7) 0.055(3) Uani 0.5 1 d . U P E 1
O20W O 0.4488(9) 1.0757(7) 0.1697(9) 0.067(4) Uani 0.5 1 d . . P F 1
O28W O 0.5932(12) 0.5296(12) 0.0411(10) 0.059(5) Uani 0.5 1 d . . P G 1
O29W O 0.4181(9) 0.9845(6) 0.5563(8) 0.054(3) Uani 0.5 1 d . . P H 1
O30W O 0.3232(7) 0.3762(8) 0.0423(6) 0.034(3) Uani 0.5 1 d . . P I 1
O31W O 0.3105(6) 0.7655(6) 0.4157(5) 0.031(2) Uani 0.5 1 d . . P J 1
O32W O 0.3094(9) 1.0130(8) 0.3379(9) 0.073(5) Uani 0.5 1 d . . P K 1
O33W O 0.2973(10) 0.9042(9) 0.4448(10) 0.085(5) Uani 0.5 1 d . U P L 1
O34W O 0.3742(18) 1.1171(12) 0.3443(10) 0.118(8) Uani 0.5 1 d . . P M 1
O35W O 0.3148(7) 0.3490(8) 0.0738(8) 0.046(3) Uani 0.5 1 d . . P N 2
O36W O 0.3035(8) 0.7096(9) 0.3929(6) 0.051(3) Uani 0.5 1 d . . P O 2
O37W O 0.5574(9) 0.6197(7) -0.0057(9) 0.068(4) Uani 0.5 1 d . . P P 2
O38W O 0.5671(14) 0.4960(11) 0.0513(11) 0.065(5) Uani 0.5 1 d . . P Q 2
O39W O 0.3050(12) 0.1976(11) 0.1012(10) 0.062(4) Uani 0.5 1 d . . P R 2
O40W O 0.4301(12) 1.0711(11) 0.2338(14) 0.112(7) Uani 0.5 1 d . . P S 2
O41W O 0.4447(13) 1.0033(11) 0.5103(12) 0.099(6) Uani 0.5 1 d . U P T 2
O42W O 0.3427(14) 0.9568(12) 0.3353(11) 0.111(6) Uani 0.5 1 d . U P U 2
O43W O 0.6267(19) 1.1333(16) 0.4670(15) 0.145(9) Uani 0.5 1 d . U P V 2
O44W O 0.322(2) 0.9018(18) 0.0346(17) 0.162(11) Uani 0.5 1 d . U P W 2
O45W O 0.6476(16) 0.975(2) -0.1135(13) 0.182(12) Uani 0.5 1 d D U P X 2
O46W O 0.468(3) 1.063(3) 0.369(3) 0.27(2) Uani 0.5 1 d . U P Y 2


_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
Ce1 O2B 2.406(5) 1_455 ?
Ce1 O11A 2.463(4) 1_565 ?
Ce1 O31A 2.478(4) . ?
Ce1 O15W 2.5142(3) . ?
Ce1 O12W 2.5298(3) . ?
Ce1 O13W 2.5379(3) . ?
Ce1 O11W 2.5584(3) . ?
Ce1 O14W 2.5973(4) . ?
Ce1 O16W 2.6354(4) . ?
O11W H11A 0.8497 . ?
O11W H11B 0.8509 . ?
O12W H12A 0.8499 . ?
O12W H12B 0.8497 . ?
O13W H13A 0.8503 . ?
O13W H13B 0.8500 . ?
O14W H14A 0.8506 . ?
O14W H14B 0.8515 . ?
O15W H15A 0.8495 . ?
O15W H15B 0.8493 . ?
O16W H16A 0.8498 . ?
O16W H16B 0.8498 . ?
Ce2 O22W 2.4867(17) . ?
Ce2 O25W 2.4900(17) . ?
Ce2 O27W 2.5251(17) . ?
Ce2 O26W 2.5267(16) . ?
Ce2 O21W 2.5302(17) . ?
Ce2 O24W 2.5308(16) . ?
Ce2 O21A 2.553(4) . ?
Ce2 O23W 2.5888(16) . ?
Ce2 O11B 2.603(4) 2_666 ?
O21W H21A 0.8501 . ?
O21W H21B 0.8493 . ?
O22W H22A 0.8502 . ?
O22W H22B 0.8492 . ?
O23W H23A 0.8499 . ?
O23W H23B 0.8498 . ?
O24W H24A 0.8505 . ?
O24W H24B 0.8496 . ?
O25W H25A 0.8504 . ?
O25W H25B 0.8498 . ?
O26W H26A 0.8510 . ?
O26W H26B 0.8499 . ?
O27W H27A 0.8503 . ?
O27W H27B 0.8501 . ?
O1A C11A 1.358(7) . ?
O1A H1A 0.8400 . ?
C10A C16A 1.514(7) . ?
C10A C42A 1.523(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C16A 1.402(8) . ?
C11A C12A 1.404(8) . ?
C12A C13A 1.389(8) . ?
C12A C20A 1.512(8) . ?
C13A C14A 1.390(9) . ?
C13A H13C 0.9500 . ?
C14A C15A 1.395(8) . ?
C14A S1A 1.756(6) . ?
C15A C16A 1.381(8) . ?
C15A H15C 0.9500 . ?
S1A O12A 1.451(6) . ?
S1A O13A 1.458(6) . ?
S1A O11A 1.468(5) . ?
O2A C21A 1.368(6) . ?
O2A H2A 0.8400 . ?
C20A C26A 1.528(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C26A 1.402(8) . ?
C21A C22A 1.406(8) . ?
C22A C23A 1.392(7) . ?
C22A C30A 1.524(7) . ?
C23A C24A 1.396(7) . ?
C23A H23C 0.9500 . ?
C24A C25A 1.379(8) . ?
C24A S2A 1.761(5) . ?
C25A C26A 1.402(8) . ?
C25A H25C 0.9500 . ?
S2A O22A 1.448(4) . ?
S2A O21A 1.467(4) . ?
S2A O23A 1.470(4) . ?
O3A C31A 1.362(6) . ?
O3A H3A 0.8400 . ?
C30A C36A 1.519(7) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.403(7) . ?
C31A C36A 1.408(7) . ?
C32A C33A 1.386(7) . ?
C32A C40A 1.522(7) . ?
C33A C34A 1.400(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.385(8) . ?
C34A S3A 1.763(5) . ?
C35A C36A 1.386(7) . ?
C35A H35A 0.9500 . ?
S3A O32A 1.455(4) . ?
S3A O33A 1.462(4) . ?
S3A O31A 1.469(4) . ?
O4A C41A 1.377(6) . ?
O4A H4A 0.8400 . ?
C40A C46A 1.524(7) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C46A 1.399(7) . ?
C41A C42A 1.401(7) . ?
C42A C43A 1.387(7) . ?
C43A C44A 1.395(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.382(8) . ?
C44A S4A 1.773(5) . ?
C45A C46A 1.395(7) . ?
C45A H45A 0.9500 . ?
S4A O41A 1.443(4) . ?
S4A O42A 1.468(4) . ?
S4A O43A 1.472(4) . ?
O1B C11B 1.352(7) . ?
O1B H1B 0.8400 . ?
C10B C16B 1.520(7) . ?
C10B C42B 1.521(8) . ?
C10B H10H 0.9900 . ?
C10B H10I 0.9900 . ?
C11B C16B 1.398(8) . ?
C11B C12B 1.404(8) . ?
C12B C13B 1.387(8) . ?
C12B C20B 1.503(8) . ?
C13B C14B 1.390(8) . ?
C13B H13D 0.9500 . ?
C14B C15B 1.395(8) . ?
C14B S1B 1.764(5) . ?
C15B C16B 1.400(8) . ?
C15B H15D 0.9500 . ?
S1B O13B 1.460(4) . ?
S1B O12B 1.460(4) . ?
S1B O11B 1.464(4) . ?
O2B C21B 1.353(7) . ?
O2B H2B 0.8400 . ?
C20B C26B 1.523(9) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.403(10) . ?
C21B C26B 1.421(9) . ?
C22B C23B 1.398(9) . ?
C22B C30B 1.522(9) . ?
C23B C24B 1.374(10) . ?
C23B H23D 0.9500 . ?
C24B C25B 1.387(10) . ?
C24B S2B 1.769(7) . ?
C25B C26B 1.402(9) . ?
C25B H25D 0.9500 . ?
S2B O21B 1.434(5) . ?
S2B O23B 1.465(7) . ?
S2B O22B 1.469(8) . ?
O3B C31B 1.373(8) . ?
O3B H3B 0.8400 . ?
C30B C36B 1.510(13) . ?
C30B H30H 0.9900 . ?
C30B H30I 0.9900 . ?
C31B C32B 1.397(12) . ?
C31B C36B 1.400(10) . ?
C32B C33B 1.388(9) . ?
C32B C40B 1.502(10) . ?
C33B C34B 1.375(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.363(12) . ?
C34B S3B 1.779(6) . ?
C35B C36B 1.394(10) . ?
C35B H35B 0.9500 . ?
S3B O33B 1.395(7) . ?
S3B O31B 1.421(7) . ?
S3B O36B 1.442(7) . ?
S3B O35B 1.461(8) . ?
S3B O34B 1.464(7) . ?
S3B O32B 1.549(8) . ?
O4B C41B 1.380(8) . ?
O4B H4B 0.8400 . ?
C40B C46B 1.522(9) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.404(9) . ?
C41B C46B 1.411(9) . ?
C42B C43B 1.401(9) . ?
C43B C44B 1.386(9) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.385(9) . ?
C44B S4B 1.767(7) . ?
C45B C46B 1.382(10) . ?
C45B H45B 0.9500 . ?
S4B O43B 1.454(5) . ?
S4B O42B 1.456(6) . ?
S4B O41B 1.457(5) . ?
C1 C6 1.389(10) . ?
C1 C2 1.397(9) . ?
C1 C11 1.499(9) . ?
C2 C3 1.376(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(9) . ?
C3 C31 1.511(9) . ?
C4 C5 1.395(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(9) . ?
C5 C51 1.509(9) . ?
C6 H6 0.9500 . ?
N11 C12 1.317(8) . ?
N11 C14 1.388(9) . ?
N11 C11 1.471(9) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
N12 C12 1.318(8) . ?
N12 C13 1.372(10) . ?
N12 C15 1.463(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.326(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15G 0.9800 . ?
N31 C32 1.332(8) . ?
N31 C34 1.381(9) . ?
N31 C31 1.474(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N32 C32 1.324(8) . ?
N32 C33 1.372(8) . ?
N32 C35 1.460(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
N51 C52 1.311(9) . ?
N51 C54 1.378(8) . ?
N51 C51 1.475(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N52 C52 1.333(9) . ?
N52 C53 1.357(11) . ?
N52 C55 1.461(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.339(13) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O01W H01A 0.852(5) . ?
O01W H01B 0.852(5) . ?
O02W H02A 0.851(5) . ?
O02W H02B 0.851(5) . ?
O03W H03A 0.850(5) . ?
O03W H03B 0.850(5) . ?
O04W H04A 0.851(5) . ?
O04W H04B 0.851(5) . ?
O05W H05A 0.851(5) . ?
O05W H05B 0.850(5) . ?
O06W H06A 0.850(5) . ?
O06W H06B 0.850(5) . ?
O07W H07A 0.850(5) . ?
O07W H07B 0.850(5) . ?
O08W H08A 0.850(5) . ?
O08W H08B 0.851(5) . ?
O09W H09A 0.851(5) . ?
O09W H09B 0.850(5) . ?

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
O2B Ce1 O11A 81.04(17) 1_455 1_565 ?
O2B Ce1 O31A 84.44(13) 1_455 . ?
O11A Ce1 O31A 135.93(16) 1_565 . ?
O2B Ce1 O15W 137.74(10) 1_455 . ?
O11A Ce1 O15W 84.09(11) 1_565 . ?
O31A Ce1 O15W 79.34(9) . . ?
O2B Ce1 O12W 76.15(10) 1_455 . ?
O11A Ce1 O12W 80.66(11) 1_565 . ?
O31A Ce1 O12W 135.12(9) . . ?
O15W Ce1 O12W 139.523(15) . . ?
O2B Ce1 O13W 76.73(10) 1_455 . ?
O11A Ce1 O13W 144.84(11) 1_565 . ?
O31A Ce1 O13W 68.49(9) . . ?
O15W Ce1 O13W 130.207(16) . . ?
O12W Ce1 O13W 67.831(9) . . ?
O2B Ce1 O11W 134.14(10) 1_455 . ?
O11A Ce1 O11W 65.26(15) 1_565 . ?
O31A Ce1 O11W 141.42(9) . . ?
O15W Ce1 O11W 70.826(9) . . ?
O12W Ce1 O11W 68.727(9) . . ?
O13W Ce1 O11W 113.918(15) . . ?
O2B Ce1 O14W 143.00(10) 1_455 . ?
O11A Ce1 O14W 132.73(15) 1_565 . ?
O31A Ce1 O14W 78.75(9) . . ?
O15W Ce1 O14W 70.793(11) . . ?
O12W Ce1 O14W 93.027(13) . . ?
O13W Ce1 O14W 66.490(10) . . ?
O11W Ce1 O14W 68.818(10) . . ?
O2B Ce1 O16W 68.91(10) 1_455 . ?
O11A Ce1 O16W 66.75(14) 1_565 . ?
O31A Ce1 O16W 69.19(9) . . ?
O15W Ce1 O16W 68.866(8) . . ?
O12W Ce1 O16W 134.892(17) . . ?
O13W Ce1 O16W 127.062(13) . . ?
O11W Ce1 O16W 118.962(12) . . ?
O14W Ce1 O16W 131.953(14) . . ?
Ce1 O11W H11A 106.8 . . ?
Ce1 O11W H11B 106.7 . . ?
H11A O11W H11B 109.6 . . ?
Ce1 O12W H12A 121.8 . . ?
Ce1 O12W H12B 121.9 . . ?
H12A O12W H12B 109.6 . . ?
Ce1 O13W H13A 125.1 . . ?
Ce1 O13W H13B 125.2 . . ?
H13A O13W H13B 109.3 . . ?
Ce1 O14W H14A 120.1 . . ?
Ce1 O14W H14B 119.9 . . ?
H14A O14W H14B 108.8 . . ?
Ce1 O15W H15A 120.9 . . ?
Ce1 O15W H15B 120.9 . . ?
H15A O15W H15B 109.7 . . ?
Ce1 O16W H16A 113.1 . . ?
Ce1 O16W H16B 113.1 . . ?
H16A O16W H16B 109.5 . . ?
O22W Ce2 O25W 136.77(7) . . ?
O22W Ce2 O27W 68.0 . . ?
O25W Ce2 O27W 134.62(7) . . ?
O22W Ce2 O26W 135.33(7) . . ?
O25W Ce2 O26W 76.1 . . ?
O27W Ce2 O26W 67.6 . . ?
O22W Ce2 O21W 84.72(5) . . ?
O25W Ce2 O21W 73.7 . . ?
O27W Ce2 O21W 72.5 . . ?
O26W Ce2 O21W 77.2 . . ?
O22W Ce2 O24W 88.62(5) . . ?
O25W Ce2 O24W 80.6 . . ?
O27W Ce2 O24W 144.54(7) . . ?
O26W Ce2 O24W 132.65(7) . . ?
O21W Ce2 O24W 133.73(7) . . ?
O22W Ce2 O21A 71.80(11) . . ?
O25W Ce2 O21A 142.11(11) . . ?
O27W Ce2 O21A 72.30(11) . . ?
O26W Ce2 O21A 99.49(10) . . ?
O21W Ce2 O21A 142.94(10) . . ?
O24W Ce2 O21A 75.26(11) . . ?
O22W Ce2 O23W 67.1 . . ?
O25W Ce2 O23W 70.2 . . ?
O27W Ce2 O23W 121.68(7) . . ?
O26W Ce2 O23W 136.88(7) . . ?
O21W Ce2 O23W 68.2 . . ?
O24W Ce2 O23W 67.1 . . ?
O21A Ce2 O23W 123.62(10) . . ?
O22W Ce2 O11B 137.89(11) . 2_666 ?
O25W Ce2 O11B 75.04(11) . 2_666 ?
O27W Ce2 O11B 112.33(11) . 2_666 ?
O26W Ce2 O11B 66.98(10) . 2_666 ?
O21W Ce2 O11B 136.93(10) . 2_666 ?
O24W Ce2 O11B 67.42(10) . 2_666 ?
O21A Ce2 O11B 68.90(12) . 2_666 ?
O23W Ce2 O11B 125.89(10) . 2_666 ?
Ce2 O21W H21A 117.9 . . ?
Ce2 O21W H21B 118.0 . . ?
H21A O21W H21B 109.5 . . ?
Ce2 O22W H22A 124.4 . . ?
Ce2 O22W H22B 124.7 . . ?
H22A O22W H22B 109.5 . . ?
Ce2 O23W H23A 114.8 . . ?
Ce2 O23W H23B 114.8 . . ?
H23A O23W H23B 109.2 . . ?
Ce2 O24W H24A 120.5 . . ?
Ce2 O24W H24B 120.5 . . ?
H24A O24W H24B 109.2 . . ?
Ce2 O25W H25A 122.2 . . ?
Ce2 O25W H25B 122.3 . . ?
H25A O25W H25B 109.4 . . ?
Ce2 O26W H26A 119.8 . . ?
Ce2 O26W H26B 120.1 . . ?
H26A O26W H26B 109.1 . . ?
Ce2 O27W H27A 118.6 . . ?
Ce2 O27W H27B 118.7 . . ?
H27A O27W H27B 109.2 . . ?
C11A O1A H1A 109.5 . . ?
C16A C10A C42A 110.8(4) . . ?
C16A C10A H10A 109.5 . . ?
C42A C10A H10A 109.5 . . ?
C16A C10A H10B 109.5 . . ?
C42A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
O1A C11A C16A 122.5(5) . . ?
O1A C11A C12A 115.6(5) . . ?
C16A C11A C12A 121.8(5) . . ?
C13A C12A C11A 118.8(5) . . ?
C13A C12A C20A 122.0(5) . . ?
C11A C12A C20A 119.2(5) . . ?
C12A C13A C14A 119.7(5) . . ?
C12A C13A H13C 120.2 . . ?
C14A C13A H13C 120.2 . . ?
C13A C14A C15A 120.7(5) . . ?
C13A C14A S1A 120.9(4) . . ?
C15A C14A S1A 118.3(5) . . ?
C16A C15A C14A 120.8(5) . . ?
C16A C15A H15C 119.6 . . ?
C14A C15A H15C 119.6 . . ?
C15A C16A C11A 118.0(5) . . ?
C15A C16A C10A 121.0(5) . . ?
C11A C16A C10A 120.9(5) . . ?
O12A S1A O13A 114.3(3) . . ?
O12A S1A O11A 111.4(3) . . ?
O13A S1A O11A 111.0(3) . . ?
O12A S1A C14A 108.0(3) . . ?
O13A S1A C14A 107.2(3) . . ?
O11A S1A C14A 104.3(3) . . ?
S1A O11A Ce1 142.6(3) . 1_545 ?
C21A O2A H2A 109.5 . . ?
C12A C20A C26A 113.3(4) . . ?
C12A C20A H20A 108.9 . . ?
C26A C20A H20A 108.9 . . ?
C12A C20A H20B 108.9 . . ?
C26A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
O2A C21A C26A 123.7(5) . . ?
O2A C21A C22A 115.0(4) . . ?
C26A C21A C22A 121.3(5) . . ?
C23A C22A C21A 119.2(5) . . ?
C23A C22A C30A 119.9(5) . . ?
C21A C22A C30A 121.0(4) . . ?
C22A C23A C24A 119.7(5) . . ?
C22A C23A H23C 120.2 . . ?
C24A C23A H23C 120.2 . . ?
C25A C24A C23A 120.7(5) . . ?
C25A C24A S2A 119.5(4) . . ?
C23A C24A S2A 119.8(4) . . ?
C24A C25A C26A 121.1(5) . . ?
C24A C25A H25C 119.5 . . ?
C26A C25A H25C 119.5 . . ?
C21A C26A C25A 117.8(5) . . ?
C21A C26A C20A 124.4(5) . . ?
C25A C26A C20A 117.7(5) . . ?
O22A S2A O21A 112.0(2) . . ?
O22A S2A O23A 112.9(2) . . ?
O21A S2A O23A 111.5(2) . . ?
O22A S2A C24A 106.5(2) . . ?
O21A S2A C24A 106.2(2) . . ?
O23A S2A C24A 107.2(2) . . ?
S2A O21A Ce2 147.1(2) . . ?
C31A O3A H3A 109.5 . . ?
C36A C30A C22A 111.5(4) . . ?
C36A C30A H30A 109.3 . . ?
C22A C30A H30A 109.3 . . ?
C36A C30A H30B 109.3 . . ?
C22A C30A H30B 109.3 . . ?
H30A C30A H30B 108.0 . . ?
O3A C31A C32A 116.2(4) . . ?
O3A C31A C36A 122.3(5) . . ?
C32A C31A C36A 121.5(5) . . ?
C33A C32A C31A 119.1(5) . . ?
C33A C32A C40A 119.9(5) . . ?
C31A C32A C40A 121.0(4) . . ?
C32A C33A C34A 119.6(5) . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A H33A 120.2 . . ?
C35A C34A C33A 120.9(5) . . ?
C35A C34A S3A 120.8(4) . . ?
C33A C34A S3A 118.3(4) . . ?
C34A C35A C36A 120.8(5) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C35A C36A C31A 118.1(5) . . ?
C35A C36A C30A 120.2(4) . . ?
C31A C36A C30A 121.6(5) . . ?
O32A S3A O33A 113.0(2) . . ?
O32A S3A O31A 112.9(2) . . ?
O33A S3A O31A 110.9(2) . . ?
O32A S3A C34A 107.0(2) . . ?
O33A S3A C34A 106.6(2) . . ?
O31A S3A C34A 105.8(2) . . ?
S3A O31A Ce1 142.6(2) . . ?
C41A O4A H4A 109.5 . . ?
C32A C40A C46A 112.3(4) . . ?
C32A C40A H40A 109.1 . . ?
C46A C40A H40A 109.1 . . ?
C32A C40A H40B 109.1 . . ?
C46A C40A H40B 109.1 . . ?
H40A C40A H40B 107.9 . . ?
O4A C41A C46A 122.3(4) . . ?
O4A C41A C42A 116.1(4) . . ?
C46A C41A C42A 121.5(5) . . ?
C43A C42A C41A 118.9(5) . . ?
C43A C42A C10A 119.3(5) . . ?
C41A C42A C10A 121.7(5) . . ?
C42A C43A C44A 120.0(5) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A C43A 120.7(5) . . ?
C45A C44A S4A 121.2(4) . . ?
C43A C44A S4A 118.1(4) . . ?
C44A C45A C46A 120.6(5) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C45A C46A C41A 118.3(5) . . ?
C45A C46A C40A 119.3(5) . . ?
C41A C46A C40A 122.4(4) . . ?
O41A S4A O42A 113.9(3) . . ?
O41A S4A O43A 113.2(2) . . ?
O42A S4A O43A 110.4(2) . . ?
O41A S4A C44A 107.8(2) . . ?
O42A S4A C44A 106.0(2) . . ?
O43A S4A C44A 104.9(2) . . ?
C11B O1B H1B 109.5 . . ?
C16B C10B C42B 112.6(4) . . ?
C16B C10B H10H 109.1 . . ?
C42B C10B H10H 109.1 . . ?
C16B C10B H10I 109.1 . . ?
C42B C10B H10I 109.1 . . ?
H10H C10B H10I 107.8 . . ?
O1B C11B C16B 115.9(5) . . ?
O1B C11B C12B 122.6(5) . . ?
C16B C11B C12B 121.5(5) . . ?
C13B C12B C11B 118.1(5) . . ?
C13B C12B C20B 121.2(5) . . ?
C11B C12B C20B 120.7(5) . . ?
C12B C13B C14B 121.3(5) . . ?
C12B C13B H13D 119.4 . . ?
C14B C13B H13D 119.4 . . ?
C13B C14B C15B 120.4(5) . . ?
C13B C14B S1B 118.3(4) . . ?
C15B C14B S1B 121.3(4) . . ?
C14B C15B C16B 119.5(5) . . ?
C14B C15B H15D 120.3 . . ?
C16B C15B H15D 120.3 . . ?
C11B C16B C15B 119.3(5) . . ?
C11B C16B C10B 119.3(5) . . ?
C15B C16B C10B 121.4(5) . . ?
O13B S1B O12B 111.8(3) . . ?
O13B S1B O11B 111.6(2) . . ?
O12B S1B O11B 112.8(3) . . ?
O13B S1B C14B 107.9(2) . . ?
O12B S1B C14B 105.6(2) . . ?
O11B S1B C14B 106.7(2) . . ?
S1B O11B Ce2 146.4(2) . 2_666 ?
C21B O2B Ce1 135.6(4) . 1_655 ?
C21B O2B H2B 109.5 . . ?
Ce1 O2B H2B 107.5 1_655 . ?
C12B C20B C26B 113.1(5) . . ?
C12B C20B H20C 109.0 . . ?
C26B C20B H20C 109.0 . . ?
C12B C20B H20D 109.0 . . ?
C26B C20B H20D 109.0 . . ?
H20C C20B H20D 107.8 . . ?
O2B C21B C22B 120.4(5) . . ?
O2B C21B C26B 120.1(6) . . ?
C22B C21B C26B 119.6(6) . . ?
C23B C22B C21B 120.4(6) . . ?
C23B C22B C30B 118.6(6) . . ?
C21B C22B C30B 121.0(6) . . ?
C24B C23B C22B 120.0(7) . . ?
C24B C23B H23D 120.0 . . ?
C22B C23B H23D 120.0 . . ?
C23B C24B C25B 120.5(6) . . ?
C23B C24B S2B 118.7(6) . . ?
C25B C24B S2B 120.6(5) . . ?
C24B C25B C26B 121.2(6) . . ?
C24B C25B H25D 119.4 . . ?
C26B C25B H25D 119.4 . . ?
C25B C26B C21B 118.3(6) . . ?
C25B C26B C20B 120.1(5) . . ?
C21B C26B C20B 121.6(5) . . ?
O21B S2B O23B 112.0(4) . . ?
O21B S2B O22B 115.7(4) . . ?
O23B S2B O22B 110.4(5) . . ?
O21B S2B C24B 106.2(3) . . ?
O23B S2B C24B 104.9(4) . . ?
O22B S2B C24B 106.9(4) . . ?
C31B O3B H3B 109.5 . . ?
C36B C30B C22B 112.3(7) . . ?
C36B C30B H30H 109.2 . . ?
C22B C30B H30H 109.2 . . ?
C36B C30B H30I 109.2 . . ?
C22B C30B H30I 109.2 . . ?
H30H C30B H30I 107.9 . . ?
O3B C31B C32B 116.8(6) . . ?
O3B C31B C36B 121.8(8) . . ?
C32B C31B C36B 121.4(6) . . ?
C33B C32B C31B 118.7(7) . . ?
C33B C32B C40B 122.4(8) . . ?
C31B C32B C40B 118.8(6) . . ?
C34B C33B C32B 119.9(8) . . ?
C34B C33B H33B 120.1 . . ?
C32B C33B H33B 120.1 . . ?
C35B C34B C33B 121.3(6) . . ?
C35B C34B S3B 117.9(6) . . ?
C33B C34B S3B 120.8(7) . . ?
C34B C35B C36B 120.9(7) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C35B C36B C31B 117.7(8) . . ?
C35B C36B C30B 121.1(7) . . ?
C31B C36B C30B 121.2(7) . . ?
O33B S3B O31B 126.6(7) . . ?
O36B S3B O35B 112.4(7) . . ?
O36B S3B O34B 111.8(7) . . ?
O35B S3B O34B 110.4(6) . . ?
O33B S3B O32B 105.0(6) . . ?
O31B S3B O32B 99.8(7) . . ?
O33B S3B C34B 111.6(5) . . ?
O31B S3B C34B 105.8(5) . . ?
O36B S3B C34B 103.4(5) . . ?
O35B S3B C34B 111.1(5) . . ?
O34B S3B C34B 107.4(5) . . ?
O32B S3B C34B 105.6(5) . . ?
C41B O4B H4B 109.5 . . ?
C32B C40B C46B 109.8(5) . . ?
C32B C40B H40C 109.7 . . ?
C46B C40B H40C 109.7 . . ?
C32B C40B H40D 109.7 . . ?
C46B C40B H40D 109.7 . . ?
H40C C40B H40D 108.2 . . ?
O4B C41B C42B 118.9(5) . . ?
O4B C41B C46B 119.7(5) . . ?
C42B C41B C46B 121.5(6) . . ?
C43B C42B C41B 117.8(5) . . ?
C43B C42B C10B 119.8(5) . . ?
C41B C42B C10B 122.4(6) . . ?
C44B C43B C42B 120.9(6) . . ?
C44B C43B H43B 119.5 . . ?
C42B C43B H43B 119.5 . . ?
C45B C44B C43B 120.3(6) . . ?
C45B C44B S4B 118.0(5) . . ?
C43B C44B S4B 121.6(5) . . ?
C46B C45B C44B 120.9(6) . . ?
C46B C45B H45B 119.6 . . ?
C44B C45B H45B 119.6 . . ?
C45B C46B C41B 118.6(6) . . ?
C45B C46B C40B 118.5(6) . . ?
C41B C46B C40B 122.6(6) . . ?
O43B S4B O42B 112.5(3) . . ?
O43B S4B O41B 112.2(3) . . ?
O42B S4B O41B 111.3(3) . . ?
O43B S4B C44B 105.3(3) . . ?
O42B S4B C44B 108.0(4) . . ?
O41B S4B C44B 107.1(3) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 C11 120.6(6) . . ?
C2 C1 C11 120.4(6) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 C31 120.0(6) . . ?
C4 C3 C31 120.3(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 C51 120.5(6) . . ?
C4 C5 C51 119.5(6) . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 N11 C14 107.6(6) . . ?
C12 N11 C11 125.7(5) . . ?
C14 N11 C11 126.7(6) . . ?
N11 C11 C1 111.2(5) . . ?
N11 C11 H11C 109.4 . . ?
C1 C11 H11C 109.4 . . ?
N11 C11 H11D 109.4 . . ?
C1 C11 H11D 109.4 . . ?
H11C C11 H11D 108.0 . . ?
C12 N12 C13 108.8(6) . . ?
C12 N12 C15 125.7(6) . . ?
C13 N12 C15 125.5(7) . . ?
N11 C12 N12 109.1(6) . . ?
N11 C12 H12 125.5 . . ?
N12 C12 H12 125.5 . . ?
C14 C13 N12 106.9(6) . . ?
C14 C13 H13 126.5 . . ?
N12 C13 H13 126.5 . . ?
C13 C14 N11 107.6(6) . . ?
C13 C14 H14 126.2 . . ?
N11 C14 H14 126.2 . . ?
N12 C15 H15E 109.5 . . ?
N12 C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N12 C15 H15G 109.5 . . ?
H15E C15 H15G 109.5 . . ?
H15F C15 H15G 109.5 . . ?
C32 N31 C34 109.3(5) . . ?
C32 N31 C31 125.4(6) . . ?
C34 N31 C31 125.3(6) . . ?
N31 C31 C3 112.8(5) . . ?
N31 C31 H31A 109.0 . . ?
C3 C31 H31A 109.0 . . ?
N31 C31 H31B 109.0 . . ?
C3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 N32 C33 109.2(5) . . ?
C32 N32 C35 123.9(6) . . ?
C33 N32 C35 126.8(6) . . ?
N32 C32 N31 108.1(6) . . ?
N32 C32 H32 125.9 . . ?
N31 C32 H32 125.9 . . ?
C34 C33 N32 107.3(6) . . ?
C34 C33 H33 126.4 . . ?
N32 C33 H33 126.4 . . ?
C33 C34 N31 106.0(6) . . ?
C33 C34 H34 127.0 . . ?
N31 C34 H34 127.0 . . ?
N32 C35 H35C 109.5 . . ?
N32 C35 H35D 109.5 . . ?
H35C C35 H35D 109.5 . . ?
N32 C35 H35E 109.5 . . ?
H35C C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C52 N51 C54 108.5(6) . . ?
C52 N51 C51 126.8(5) . . ?
C54 N51 C51 124.6(6) . . ?
N51 C51 C5 111.8(5) . . ?
N51 C51 H51A 109.3 . . ?
C5 C51 H51A 109.3 . . ?
N51 C51 H51B 109.3 . . ?
C5 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C52 N52 C53 108.7(7) . . ?
C52 N52 C55 125.4(8) . . ?
C53 N52 C55 125.9(7) . . ?
N51 C52 N52 108.5(7) . . ?
N51 C52 H52 125.8 . . ?
N52 C52 H52 125.8 . . ?
C54 C53 N52 107.3(6) . . ?
C54 C53 H53 126.3 . . ?
N52 C53 H53 126.3 . . ?
C53 C54 N51 107.0(7) . . ?
C53 C54 H54 126.5 . . ?
N51 C54 H54 126.5 . . ?
N52 C55 H55A 109.5 . . ?
N52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H01A O01W H01B 109.1(14) . . ?
H02A O02W H02B 109.5(14) . . ?
H03A O03W H03B 109.4(14) . . ?
H04A O04W H04B 109.2(14) . . ?
H05A O05W H05B 109.0(14) . . ?
H06A O06W H06B 109.4(14) . . ?
H07A O07W H07B 109.3(14) . . ?
H08A O08W H08B 109.3(14) . . ?
H09A O09W H09B 109.5(14) . . ?

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
O1A C11A C12A C13A 178.8(5) . . . . ?
C16A C11A C12A C13A -1.8(8) . . . . ?
O1A C11A C12A C20A -0.4(7) . . . . ?
C16A C11A C12A C20A 179.0(5) . . . . ?
C11A C12A C13A C14A 1.7(8) . . . . ?
C20A C12A C13A C14A -179.1(5) . . . . ?
C12A C13A C14A C15A -0.3(8) . . . . ?
C12A C13A C14A S1A 179.8(4) . . . . ?
C13A C14A C15A C16A -1.0(8) . . . . ?
S1A C14A C15A C16A 178.8(4) . . . . ?
C14A C15A C16A C11A 1.0(8) . . . . ?
C14A C15A C16A C10A 179.6(5) . . . . ?
O1A C11A C16A C15A 179.8(5) . . . . ?
C12A C11A C16A C15A 0.5(8) . . . . ?
O1A C11A C16A C10A 1.1(8) . . . . ?
C12A C11A C16A C10A -178.2(5) . . . . ?
C42A C10A C16A C15A -102.2(6) . . . . ?
C42A C10A C16A C11A 76.4(6) . . . . ?
C13A C14A S1A O12A -99.6(5) . . . . ?
C15A C14A S1A O12A 80.6(5) . . . . ?
C13A C14A S1A O13A 24.0(6) . . . . ?
C15A C14A S1A O13A -155.8(5) . . . . ?
C13A C14A S1A O11A 141.8(5) . . . . ?
C15A C14A S1A O11A -38.0(5) . . . . ?
O12A S1A O11A Ce1 66.2(7) . . . 1_545 ?
O13A S1A O11A Ce1 -62.4(7) . . . 1_545 ?
C14A S1A O11A Ce1 -177.5(6) . . . 1_545 ?
C13A C12A C20A C26A 105.4(6) . . . . ?
C11A C12A C20A C26A -75.4(6) . . . . ?
O2A C21A C22A C23A 173.9(4) . . . . ?
C26A C21A C22A C23A -5.5(7) . . . . ?
O2A C21A C22A C30A -7.2(7) . . . . ?
C26A C21A C22A C30A 173.4(5) . . . . ?
C21A C22A C23A C24A 2.6(7) . . . . ?
C30A C22A C23A C24A -176.4(4) . . . . ?
C22A C23A C24A C25A 2.2(7) . . . . ?
C22A C23A C24A S2A -176.4(4) . . . . ?
C23A C24A C25A C26A -4.3(8) . . . . ?
S2A C24A C25A C26A 174.4(4) . . . . ?
O2A C21A C26A C25A -175.8(5) . . . . ?
C22A C21A C26A C25A 3.6(7) . . . . ?
O2A C21A C26A C20A 1.3(8) . . . . ?
C22A C21A C26A C20A -179.3(5) . . . . ?
C24A C25A C26A C21A 1.4(8) . . . . ?
C24A C25A C26A C20A -176.0(5) . . . . ?
C12A C20A C26A C21A 104.3(6) . . . . ?
C12A C20A C26A C25A -78.5(6) . . . . ?
C25A C24A S2A O22A -0.5(5) . . . . ?
C23A C24A S2A O22A 178.1(4) . . . . ?
C25A C24A S2A O21A -120.1(4) . . . . ?
C23A C24A S2A O21A 58.6(5) . . . . ?
C25A C24A S2A O23A 120.6(4) . . . . ?
C23A C24A S2A O23A -60.8(5) . . . . ?
O22A S2A O21A Ce2 116.3(4) . . . . ?
O23A S2A O21A Ce2 -11.2(5) . . . . ?
C24A S2A O21A Ce2 -127.7(4) . . . . ?
C23A C22A C30A C36A 81.2(6) . . . . ?
C21A C22A C30A C36A -97.8(5) . . . . ?
O3A C31A C32A C33A -179.8(4) . . . . ?
C36A C31A C32A C33A -0.6(7) . . . . ?
O3A C31A C32A C40A -0.3(7) . . . . ?
C36A C31A C32A C40A 178.8(4) . . . . ?
C31A C32A C33A C34A 0.0(7) . . . . ?
C40A C32A C33A C34A -179.5(4) . . . . ?
C32A C33A C34A C35A 0.1(7) . . . . ?
C32A C33A C34A S3A 178.1(4) . . . . ?
C33A C34A C35A C36A 0.6(8) . . . . ?
S3A C34A C35A C36A -177.4(4) . . . . ?
C34A C35A C36A C31A -1.2(7) . . . . ?
C34A C35A C36A C30A 176.6(4) . . . . ?
O3A C31A C36A C35A -179.7(4) . . . . ?
C32A C31A C36A C35A 1.3(7) . . . . ?
O3A C31A C36A C30A 2.6(7) . . . . ?
C32A C31A C36A C30A -176.5(4) . . . . ?
C22A C30A C36A C35A -102.4(5) . . . . ?
C22A C30A C36A C31A 75.3(6) . . . . ?
C35A C34A S3A O32A -12.2(5) . . . . ?
C33A C34A S3A O32A 169.8(4) . . . . ?
C35A C34A S3A O33A 109.0(4) . . . . ?
C33A C34A S3A O33A -69.0(4) . . . . ?
C35A C34A S3A O31A -132.8(4) . . . . ?
C33A C34A S3A O31A 49.1(5) . . . . ?
O32A S3A O31A Ce1 31.8(5) . . . . ?
O33A S3A O31A Ce1 -96.2(4) . . . . ?
C34A S3A O31A Ce1 148.5(4) . . . . ?
C33A C32A C40A C46A 102.6(5) . . . . ?
C31A C32A C40A C46A -76.9(6) . . . . ?
O4A C41A C42A C43A 177.2(4) . . . . ?
C46A C41A C42A C43A -0.6(7) . . . . ?
O4A C41A C42A C10A -6.2(7) . . . . ?
C46A C41A C42A C10A 176.1(4) . . . . ?
C16A C10A C42A C43A 76.9(6) . . . . ?
C16A C10A C42A C41A -99.7(6) . . . . ?
C41A C42A C43A C44A 0.0(7) . . . . ?
C10A C42A C43A C44A -176.7(5) . . . . ?
C42A C43A C44A C45A 0.6(8) . . . . ?
C42A C43A C44A S4A -176.8(4) . . . . ?
C43A C44A C45A C46A -0.7(8) . . . . ?
S4A C44A C45A C46A 176.6(4) . . . . ?
C44A C45A C46A C41A 0.2(7) . . . . ?
C44A C45A C46A C40A -179.6(4) . . . . ?
O4A C41A C46A C45A -177.1(4) . . . . ?
C42A C41A C46A C45A 0.5(7) . . . . ?
O4A C41A C46A C40A 2.6(7) . . . . ?
C42A C41A C46A C40A -179.8(4) . . . . ?
C32A C40A C46A C45A -78.9(6) . . . . ?
C32A C40A C46A C41A 101.3(5) . . . . ?
C45A C44A S4A O41A 8.8(5) . . . . ?
C43A C44A S4A O41A -173.8(4) . . . . ?
C45A C44A S4A O42A 131.1(4) . . . . ?
C43A C44A S4A O42A -51.4(5) . . . . ?
C45A C44A S4A O43A -112.1(4) . . . . ?
C43A C44A S4A O43A 65.4(5) . . . . ?
O1B C11B C12B C13B 179.6(5) . . . . ?
C16B C11B C12B C13B -0.1(8) . . . . ?
O1B C11B C12B C20B -0.3(8) . . . . ?
C16B C11B C12B C20B -180.0(5) . . . . ?
C11B C12B C13B C14B -0.3(8) . . . . ?
C20B C12B C13B C14B 179.5(5) . . . . ?
C12B C13B C14B C15B 0.0(8) . . . . ?
C12B C13B C14B S1B -178.5(4) . . . . ?
C13B C14B C15B C16B 0.7(8) . . . . ?
S1B C14B C15B C16B 179.2(4) . . . . ?
O1B C11B C16B C15B -178.9(5) . . . . ?
C12B C11B C16B C15B 0.8(8) . . . . ?
O1B C11B C16B C10B 2.5(7) . . . . ?
C12B C11B C16B C10B -177.8(5) . . . . ?
C14B C15B C16B C11B -1.1(8) . . . . ?
C14B C15B C16B C10B 177.5(5) . . . . ?
C42B C10B C16B C11B 74.5(7) . . . . ?
C42B C10B C16B C15B -104.1(6) . . . . ?
C13B C14B S1B O13B 77.3(5) . . . . ?
C15B C14B S1B O13B -101.2(5) . . . . ?
C13B C14B S1B O12B -42.4(5) . . . . ?
C15B C14B S1B O12B 139.1(4) . . . . ?
C13B C14B S1B O11B -162.7(4) . . . . ?
C15B C14B S1B O11B 18.8(5) . . . . ?
O13B S1B O11B Ce2 -33.1(5) . . . 2_666 ?
O12B S1B O11B Ce2 93.7(4) . . . 2_666 ?
C14B S1B O11B Ce2 -150.7(4) . . . 2_666 ?
C13B C12B C20B C26B 103.8(6) . . . . ?
C11B C12B C20B C26B -76.4(7) . . . . ?
Ce1 O2B C21B C22B -87.9(9) 1_655 . . . ?
Ce1 O2B C21B C26B 92.3(7) 1_655 . . . ?
O2B C21B C22B C23B -179.7(8) . . . . ?
C26B C21B C22B C23B 0.1(13) . . . . ?
O2B C21B C22B C30B -0.4(13) . . . . ?
C26B C21B C22B C30B 179.4(8) . . . . ?
C21B C22B C23B C24B -1.9(15) . . . . ?
C30B C22B C23B C24B 178.8(9) . . . . ?
C22B C23B C24B C25B 2.6(15) . . . . ?
C22B C23B C24B S2B -172.6(8) . . . . ?
C23B C24B C25B C26B -1.5(13) . . . . ?
S2B C24B C25B C26B 173.5(6) . . . . ?
C24B C25B C26B C21B -0.2(12) . . . . ?
C24B C25B C26B C20B 177.3(7) . . . . ?
O2B C21B C26B C25B -179.2(7) . . . . ?
C22B C21B C26B C25B 0.9(11) . . . . ?
O2B C21B C26B C20B 3.3(11) . . . . ?
C22B C21B C26B C20B -176.5(7) . . . . ?
C12B C20B C26B C25B -82.5(8) . . . . ?
C12B C20B C26B C21B 94.9(8) . . . . ?
C23B C24B S2B O21B -162.1(8) . . . . ?
C25B C24B S2B O21B 22.7(9) . . . . ?
C23B C24B S2B O23B 79.2(9) . . . . ?
C25B C24B S2B O23B -96.0(8) . . . . ?
C23B C24B S2B O22B -38.1(9) . . . . ?
C25B C24B S2B O22B 146.8(8) . . . . ?
C23B C22B C30B C36B 81.5(9) . . . . ?
C21B C22B C30B C36B -97.8(9) . . . . ?
O3B C31B C32B C33B -178.6(6) . . . . ?
C36B C31B C32B C33B 2.1(9) . . . . ?
O3B C31B C32B C40B -2.3(8) . . . . ?
C36B C31B C32B C40B 178.4(6) . . . . ?
C31B C32B C33B C34B 0.5(9) . . . . ?
C40B C32B C33B C34B -175.6(6) . . . . ?
C32B C33B C34B C35B -2.4(10) . . . . ?
C32B C33B C34B S3B 178.3(5) . . . . ?
C33B C34B C35B C36B 1.6(10) . . . . ?
S3B C34B C35B C36B -179.1(5) . . . . ?
C34B C35B C36B C31B 1.0(10) . . . . ?
C34B C35B C36B C30B -179.5(6) . . . . ?
O3B C31B C36B C35B 177.9(6) . . . . ?
C32B C31B C36B C35B -2.9(9) . . . . ?
O3B C31B C36B C30B -1.6(9) . . . . ?
C32B C31B C36B C30B 177.6(6) . . . . ?
C22B C30B C36B C35B -99.3(7) . . . . ?
C22B C30B C36B C31B 80.2(7) . . . . ?
C35B C34B S3B O33B -49.8(8) . . . . ?
C33B C34B S3B O33B 129.5(8) . . . . ?
C35B C34B S3B O31B 91.4(8) . . . . ?
C33B C34B S3B O31B -89.3(8) . . . . ?
C35B C34B S3B O36B -85.5(8) . . . . ?
C33B C34B S3B O36B 93.8(8) . . . . ?
C35B C34B S3B O35B 153.7(7) . . . . ?
C33B C34B S3B O35B -27.0(8) . . . . ?
C35B C34B S3B O34B 32.8(8) . . . . ?
C33B C34B S3B O34B -147.9(7) . . . . ?
C35B C34B S3B O32B -163.4(7) . . . . ?
C33B C34B S3B O32B 15.9(8) . . . . ?
C33B C32B C40B C46B 99.4(7) . . . . ?
C31B C32B C40B C46B -76.7(8) . . . . ?
O4B C41B C42B C43B 176.4(5) . . . . ?
C46B C41B C42B C43B -1.7(9) . . . . ?
O4B C41B C42B C10B -5.2(8) . . . . ?
C46B C41B C42B C10B 176.7(5) . . . . ?
C16B C10B C42B C43B 71.2(7) . . . . ?
C16B C10B C42B C41B -107.1(6) . . . . ?
C41B C42B C43B C44B 0.6(8) . . . . ?
C10B C42B C43B C44B -177.8(5) . . . . ?
C42B C43B C44B C45B 0.5(9) . . . . ?
C42B C43B C44B S4B 178.0(4) . . . . ?
C43B C44B C45B C46B -0.6(10) . . . . ?
S4B C44B C45B C46B -178.2(5) . . . . ?
C44B C45B C46B C41B -0.5(10) . . . . ?
C44B C45B C46B C40B 173.4(6) . . . . ?
O4B C41B C46B C45B -176.5(6) . . . . ?
C42B C41B C46B C45B 1.6(9) . . . . ?
O4B C41B C46B C40B 10.0(9) . . . . ?
C42B C41B C46B C40B -172.0(6) . . . . ?
C32B C40B C46B C45B -69.5(8) . . . . ?
C32B C40B C46B C41B 104.1(7) . . . . ?
C45B C44B S4B O43B 38.7(6) . . . . ?
C43B C44B S4B O43B -138.9(5) . . . . ?
C45B C44B S4B O42B -81.7(6) . . . . ?
C43B C44B S4B O42B 100.7(6) . . . . ?
C45B C44B S4B O41B 158.3(5) . . . . ?
C43B C44B S4B O41B -19.3(6) . . . . ?
C6 C1 C2 C3 0.0(9) . . . . ?
C11 C1 C2 C3 -179.3(6) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C1 C2 C3 C31 179.0(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C31 C3 C4 C5 -179.4(6) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C3 C4 C5 C51 179.1(6) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C51 C5 C6 C1 -178.8(5) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C11 C1 C6 C5 179.5(5) . . . . ?
C12 N11 C11 C1 46.5(8) . . . . ?
C14 N11 C11 C1 -135.2(6) . . . . ?
C6 C1 C11 N11 -113.6(6) . . . . ?
C2 C1 C11 N11 65.7(7) . . . . ?
C14 N11 C12 N12 -0.3(7) . . . . ?
C11 N11 C12 N12 178.2(5) . . . . ?
C13 N12 C12 N11 0.4(8) . . . . ?
C15 N12 C12 N11 178.6(7) . . . . ?
C12 N12 C13 C14 -0.4(8) . . . . ?
C15 N12 C13 C14 -178.6(7) . . . . ?
N12 C13 C14 N11 0.3(8) . . . . ?
C12 N11 C14 C13 0.0(7) . . . . ?
C11 N11 C14 C13 -178.5(6) . . . . ?
C32 N31 C31 C3 102.0(7) . . . . ?
C34 N31 C31 C3 -75.8(9) . . . . ?
C2 C3 C31 N31 144.4(7) . . . . ?
C4 C3 C31 N31 -36.9(10) . . . . ?
C33 N32 C32 N31 0.9(6) . . . . ?
C35 N32 C32 N31 178.9(5) . . . . ?
C34 N31 C32 N32 -0.7(6) . . . . ?
C31 N31 C32 N32 -178.8(5) . . . . ?
C32 N32 C33 C34 -0.7(6) . . . . ?
C35 N32 C33 C34 -178.7(5) . . . . ?
N32 C33 C34 N31 0.3(6) . . . . ?
C32 N31 C34 C33 0.3(6) . . . . ?
C31 N31 C34 C33 178.4(5) . . . . ?
C52 N51 C51 C5 -30.4(11) . . . . ?
C54 N51 C51 C5 154.2(7) . . . . ?
C6 C5 C51 N51 -78.1(7) . . . . ?
C4 C5 C51 N51 103.6(7) . . . . ?
C54 N51 C52 N52 -0.9(10) . . . . ?
C51 N51 C52 N52 -176.9(7) . . . . ?
C53 N52 C52 N51 0.6(11) . . . . ?
C55 N52 C52 N51 -178.7(10) . . . . ?
C52 N52 C53 C54 -0.1(11) . . . . ?
C55 N52 C53 C54 179.2(10) . . . . ?
N52 C53 C54 N51 -0.5(10) . . . . ?
C52 N51 C54 C53 0.9(10) . . . . ?
C51 N51 C54 C53 176.9(7) . . . . ?

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
_geom_hbond_publ_flag
O1A H1A O2A 0.84 2.09 2.832(5) 147.0 . yes
O2A H2A O3A 0.84 1.90 2.723(5) 164.9 . yes
O3A H3A O4A 0.84 1.98 2.766(5) 155.7 . yes
O4A H4A O1A 0.84 1.94 2.755(5) 162.7 . yes
O1B H1B O4B 0.84 2.12 2.865(6) 148.4 . yes
O2B H2B O1B 0.84 1.80 2.634(6) 169.0 . yes
O3B H3B O2B 0.84 1.86 2.684(7) 166.4 . yes
O4B H4B O16W 0.84 2.61 3.199(5) 128.2 1_655 yes
O4B H4B O3B 0.84 2.05 2.814(6) 151.6 . yes
O01W H01A O17W^a 0.852(5) 1.94(2) 2.779(14) 167(8) 2_675 yes
O01W H01B O23B 0.852(5) 2.75(8) 3.422(10) 137(9) . yes
O01W H01B O39W^b 0.852(5) 2.35(7) 3.12(2) 151(12) 2_665 yes
O02W H02A O04W 0.851(5) 1.997(13) 2.845(9) 175(7) . yes
O02W H02B O14W 0.851(5) 2.105(8) 2.956(5) 179(9) 2_565 yes
O03W H03A Cl1 0.850(5) 1.823(15) 2.669(8) 173(11) . yes
O04W H04A O18W^a 0.851(5) 2.30(8) 2.894(19) 127(8) . yes
O04W H04A O39W^b 0.851(5) 2.25(9) 2.67(2) 111(7) . yes
O04W H04B O11W 0.851(5) 2.55(4) 3.344(6) 157(9) 1_545 yes
O05W H05A S3A 0.851(5) 2.86(5) 3.620(5) 149(8) . yes
O05W H05A O33A 0.851(5) 1.964(10) 2.812(6) 174(7) . yes
O05W H05B O43A 0.850(5) 2.28(8) 2.812(6) 121(8) 2_565 yes
O06W H06A O41B 0.850(5) 1.927(10) 2.776(6) 176(6) . yes
O06W H06B O21A 0.850(5) 2.52(4) 3.281(6) 150(7) 2_666 yes
O06W H06B O11B 0.850(5) 2.57(6) 2.976(6) 111(5) . yes
O07W H07A O12B 0.850(5) 1.99(4) 2.796(6) 157(9) . yes
O07W H07B O30W^a 0.850(5) 2.13(3) 2.949(12) 163(9) . yes
O07W H07B O35W^b 0.850(5) 1.81(3) 2.621(13) 159(7) . yes
O08W H08A Cl2 0.850(5) 2.14(9) 2.765(11) 130(10) . yes
O08W H08A O42W^b 0.850(5) 2.25(11) 2.72(2) 114(9) . yes
O09W H09A O22B 0.851(5) 2.06(5) 2.876(14) 161(17) . yes
O09W H09B O20W^a 0.850(5) 2.38(12) 3.08(2) 141(17) . yes
O11W H11A S1A 0.85 3.00 3.4169(18) 112.6 1_565 yes
O11W H11A O12A 0.85 2.37 3.022(5) 133.4 1_565 yes
O11W H11B O14W 0.85 2.47 2.914 113.3 . yes
O11W H11B O01W 0.85 1.89 2.594(8) 138.5 2_675 yes
O12W H12A O02W 0.85 1.84 2.685(5) 172.0 1_565 yes
O12W H12B O01W 0.85 2.22 2.930(8) 140.4 1_455 yes
O13W H13A O43A 0.85 2.00 2.828(4) 165.1 2_565 yes
O13W H13B O04W 0.85 1.89 2.694(6) 158.0 2_565 yes
O14W H14A O05W 0.85 1.89 2.725(6) 168.6 . yes
O14W H14B O10W^a 0.85 2.16 2.900(8) 145.7 . yes
O14W H14B O17W^a 0.85 2.64 3.319(11) 137.4 . yes
O14W H14B O44W^b 0.85 2.29 3.03(3) 144.5 . yes
O15W H15A Cl2 0.85 2.72 3.323(7) 129.7 . yes
O15W H15A O10W^a 0.85 1.86 2.678(8) 162.1 . yes
O15W H15B O32W^a 0.85 2.20 2.721(14) 119.4 . yes
O15W H15B O42W^b 0.85 1.99 2.648(19) 134.1 . yes
O16W H16A S1A 0.85 2.79 3.4069(15) 130.4 1_565 yes
O16W H16A O13A 0.85 2.09 2.901(5) 160.4 1_565 yes
O16W H16B S3A 0.85 2.80 3.3802(13) 126.8 . yes
O16W H16B O32A 0.85 2.01 2.806(4) 156.1 . yes
C11 H11C O23A 0.99 2.62 3.368(7) 132.7 . yes
C11 H11D O33A 0.99 2.38 3.161(7) 135.7 . yes
C12 H12 O07W 0.95 2.24 3.105(8) 150.4 . yes
C32 H32 O28W^a 0.95 2.65 3.51(2) 151.5 2_665 yes
C32 H32 O38W^b 0.95 2.24 3.12(2) 154.6 2_665 yes
C34 H34 O05W 0.95 2.44 3.268(8) 145.6 . yes
C35 H35C O33B^a 0.98 2.25 3.208(13) 166.6 2_675 yes
C35 H35E O23B 0.98 2.48 3.354(9) 148.5 . yes
C51 H51A O12B 0.99 2.52 3.103(8) 117.3 . yes
C51 H51A O06W 0.99 2.56 3.358(8) 137.5 . yes
C52 H52 Cl2 0.95 2.44 3.064(10) 123.4 . yes
C55 H55A O31B^a 0.98 2.50 3.081(13) 117.9 . yes
C55 H55C O22B 0.98 2.53 3.332(17) 139.0 . yes
C15A H15C O02W 0.95 2.40 3.326(8) 164.1 . yes
C33A H33A O43A 0.95 2.48 3.418(6) 171.0 2_565 yes

_refine_diff_density_max         5.519
_refine_diff_density_min         -5.856
_refine_diff_density_rms         0.162

