# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compd_3
_database_code_depnum_ccdc_archive 'CCDC 1859264'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C74 H70 Ba Na2 O27 S), 2(C72 H60 Ba Na2 O24), 8(C2 H6 O S), 9(H2 O)'
_chemical_formula_sum            'C308 H326 Ba4 Na8 O119 S10'
_chemical_formula_weight         6985.55

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 '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                   15.0412(4)
_cell_length_b                   21.4819(6)
_cell_length_c                   25.0925(6)
_cell_angle_alpha                80.748(2)
_cell_angle_beta                 81.104(2)
_cell_angle_gamma                86.096(2)
_cell_volume                     7898.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      5.917
_cell_measurement_theta_max      121.9

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             3598
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.765
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            71952
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         66.774
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             27026
_reflns_number_gt                18183
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1699P)²+43.5750P] 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         27026
_refine_ls_number_parameters     2011
_refine_ls_number_restraints     1375
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.3079
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.040
_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
Na4 Na 0.7071(2) 0.88666(16) 0.86382(14) 0.0390(8) Uani 1 1 d . . . . .
C138 C 0.4926(7) 1.1018(4) 0.8499(4) 0.044(2) Uani 1 1 d . U . . .
H115 H 0.4346 1.1105 0.8667 0.053 Uiso 1 1 calc R U . . .
Ba1 Ba 0.34319(4) 0.35917(3) 0.48177(2) 0.04115(18) Uani 1 1 d . . . . .
Ba2 Ba 0.85876(4) 0.81334(3) 0.94407(3) 0.0493(2) Uani 1 1 d . . . . .
Na2 Na 0.4253(2) 0.44766(16) 0.33800(14) 0.0364(8) Uani 1 1 d . . . . .
O48 O 0.8782(7) 1.0018(4) 0.9400(5) 0.100(4) Uani 1 1 d . U . . .
H118 H 0.9248 0.9797 0.9404 0.150 Uiso 1 1 calc R U . . .
O41 O 0.7159(5) 0.7690(3) 0.9126(3) 0.0506(17) Uani 1 1 d . U . . .
O28 O 0.9637(4) 0.7536(3) 1.1187(2) 0.0400(14) Uani 1 1 d . U . . .
O34 O 1.1169(5) 0.6825(3) 0.9691(3) 0.0459(16) Uani 1 1 d . U . . .
C100 C 1.3425(7) 0.6301(6) 0.9973(4) 0.054(3) Uani 1 1 d . U . . .
H82 H 1.3971 0.6476 0.9982 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3797(8) 0.0508(5) 0.7530(5) 0.054(3) Uani 1 1 d . U . . .
H9 H 0.3554 0.0479 0.7897 0.065 Uiso 1 1 calc R U . . .
O31 O 0.9589(4) 0.6341(3) 1.0640(3) 0.0400(14) Uani 1 1 d . U . . .
O23 O 0.4820(5) 0.3527(4) 0.3906(3) 0.0551(19) Uani 1 1 d . U . . .
O19 O 0.4780(4) 0.5502(3) 0.3375(2) 0.0402(14) Uani 1 1 d . U . . .
C45 C 0.2703(7) 0.4519(5) 0.2104(5) 0.048(2) Uani 1 1 d . U . . .
H38 H 0.2209 0.4439 0.1922 0.058 Uiso 1 1 calc R U . . .
H37 H 0.2582 0.4320 0.2482 0.058 Uiso 1 1 calc R U . . .
C117 C 0.7204(7) 0.8515(4) 0.7020(4) 0.044(2) Uani 1 1 d . U . . .
H95 H 0.7397 0.8335 0.6688 0.053 Uiso 1 1 calc R U . . .
H96 H 0.7594 0.8338 0.7285 0.053 Uiso 1 1 calc R U . . .
O42 O 0.7644(6) 0.6767(3) 0.8848(3) 0.064(2) Uani 1 1 d . U . . .
H102 H 0.7843 0.6704 0.9140 0.095 Uiso 1 1 calc R U . . .
S5 S 0.1335(3) 0.9347(2) 0.70750(19) 0.0985(13) Uani 1 1 d . U . . .
O3 O 0.5019(5) 0.1990(4) 0.4325(3) 0.061(2) Uani 1 1 d . U . . .
H6 H 0.5293 0.2306 0.4329 0.091 Uiso 1 1 calc R U . . .
O46 O 0.6899(4) 0.9957(3) 0.8726(3) 0.0376(14) Uani 1 1 d . U . . .
O25 O 1.1229(4) 0.8070(3) 1.0254(3) 0.0413(15) Uani 1 1 d . U . . .
C109 C 0.7021(7) 0.9577(5) 0.6416(4) 0.044(2) Uani 1 1 d . U . . .
H89 H 0.6858 0.9360 0.6156 0.052 Uiso 1 1 calc R U . . .
O37 O 0.7830(4) 0.9255(3) 0.7739(2) 0.0371(14) Uani 1 1 d . U . . .
C133 C 0.5522(7) 0.8494(5) 0.9712(4) 0.045(2) Uani 1 1 d . U . . .
H108 H 0.5392 0.8057 0.9717 0.053 Uiso 1 1 calc R U . . .
H109 H 0.5019 0.8685 0.9930 0.053 Uiso 1 1 calc R U . . .
C70 C 0.6302(7) 0.3765(6) 0.3437(5) 0.056(3) Uani 1 1 d . U . . .
H57 H 0.6680 0.3979 0.3623 0.067 Uiso 1 1 calc R U . . .
H58 H 0.6684 0.3486 0.3222 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3968(7) 0.0176(5) 0.5618(4) 0.047(2) Uani 1 1 d . U . . .
O2 O 0.4150(4) 0.2312(3) 0.5042(3) 0.0412(15) Uani 1 1 d . U . . .
C135 C 0.5059(7) 1.0097(5) 0.9257(4) 0.043(2) Uani 1 1 d . U . . .
H112 H 0.5542 0.9867 0.9430 0.052 Uiso 1 1 calc R U . . .
H111 H 0.4718 1.0350 0.9513 0.052 Uiso 1 1 calc R U . . .
C75 C 1.3558(8) 0.7673(6) 1.0491(5) 0.060(3) Uani 1 1 d . U . . .
H63 H 1.4096 0.7508 1.0321 0.072 Uiso 1 1 calc R U . . .
O32 O 0.9111(5) 0.6917(3) 0.9685(3) 0.0502(17) Uani 1 1 d . U . . .
O24 O 0.5999(5) 0.2912(4) 0.4131(4) 0.066(2) Uani 1 1 d . U . . .
C127 C 0.3563(7) 0.9813(5) 0.9031(4) 0.048(2) Uani 1 1 d . U . . .
H105 H 0.3320 1.0205 0.9104 0.057 Uiso 1 1 calc R U . . .
C111 C 0.7191(7) 1.0552(5) 0.6707(4) 0.043(2) Uani 1 1 d . U . . .
H91 H 0.7150 1.0991 0.6641 0.051 Uiso 1 1 calc R U . . .
O40 O 0.6545(4) 0.8113(3) 0.8175(2) 0.0363(14) Uani 1 1 d . U . . .
O44 O 0.7022(5) 0.8772(3) 0.9709(3) 0.0519(17) Uani 1 1 d . U . . .
O5W O 0.5134(6) 0.3492(4) 0.5138(4) 0.070(2) Uani 1 1 d . . . . .
H1W5 H 0.5693 0.3579 0.5270 0.105 Uiso 1 1 d R U . . .
H2W5 H 0.5418 0.3348 0.4795 0.105 Uiso 1 1 d R U . . .
C81 C 1.1058(7) 0.8299(5) 1.1363(4) 0.048(2) Uani 1 1 d . U . . .
H66 H 1.0619 0.8448 1.1120 0.057 Uiso 1 1 calc R U . . .
H67 H 1.1139 0.8636 1.1564 0.057 Uiso 1 1 calc R U . . .
C61 C 0.4676(7) 0.5713(5) 0.3904(4) 0.044(2) Uani 1 1 d . U . . .
H51 H 0.4411 0.6139 0.3874 0.053 Uiso 1 1 calc R U . . .
H50 H 0.5264 0.5721 0.4015 0.053 Uiso 1 1 calc R U . . .
O21 O 0.3846(6) 0.5506(4) 0.4777(3) 0.067(2) Uani 1 1 d . U . . .
O26 O 0.9634(5) 0.8609(4) 1.0046(3) 0.065(2) Uani 1 1 d . U . . .
C31 C 0.0198(7) 0.1146(6) 0.6192(4) 0.052(3) Uani 1 1 d . U . . .
C126 C 0.4667(7) 0.8018(5) 0.8609(4) 0.041(2) Uani 1 1 d . U . . .
H103 H 0.4203 0.7710 0.8685 0.049 Uiso 1 1 calc R U . . .
H104 H 0.5152 0.7854 0.8813 0.049 Uiso 1 1 calc R U . . .
C118 C 0.4429(7) 0.8151(5) 0.7625(4) 0.044(2) Uani 1 1 d . U . . .
H97 H 0.3821 0.8092 0.7749 0.053 Uiso 1 1 calc R U . . .
C139 C 0.5454(7) 1.0527(4) 0.8744(4) 0.037(2) Uani 1 1 d . U . . .
C124 C 0.6874(7) 0.7473(4) 0.8263(4) 0.042(2) Uani 1 1 d . U . . .
H101 H 0.7334 0.7397 0.7961 0.050 Uiso 1 1 calc R U . . .
H100 H 0.6386 0.7197 0.8272 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1656(7) 0.0980(5) 0.7852(4) 0.048(2) Uani 1 1 d . U . . .
H19 H 0.1988 0.0803 0.8126 0.058 Uiso 1 1 calc R U . . .
O9 O 0.2053(6) 0.3789(4) 0.6326(4) 0.067(2) Uani 1 1 d . U . . .
O1 O 0.3320(4) 0.1171(3) 0.5239(3) 0.0440(16) Uani 1 1 d . U . . .
C129 C 0.3409(7) 0.8844(5) 0.8708(4) 0.051(3) Uani 1 1 d . U . . .
H107 H 0.3060 0.8592 0.8562 0.062 Uiso 1 1 calc R U . . .
O14 O 0.3016(5) 0.3749(3) 0.3707(3) 0.0496(17) Uani 1 1 d . U . . .
C73 C 1.2747(7) 0.8084(5) 1.1260(5) 0.051(3) Uani 1 1 d . U . . .
H61 H 1.2740 0.8194 1.1604 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0329(7) 0.0625(7) 0.6353(5) 0.067(3) Uani 1 1 d . U . . .
H26 H -0.0746 0.0605 0.6670 0.080 Uiso 1 1 calc R U . . .
O20 O 0.3857(5) 0.4782(3) 0.4238(3) 0.0517(18) Uani 1 1 d . U . . .
O38 O 0.8546(5) 0.8257(4) 0.8334(3) 0.061(2) Uani 1 1 d . U . . .
C142 C 0.7413(8) 1.0196(5) 0.9088(5) 0.053(3) Uani 1 1 d . U . . .
H117 H 0.7067 1.0172 0.9450 0.063 Uiso 1 1 calc R U . . .
H116 H 0.7541 1.0635 0.8954 0.063 Uiso 1 1 calc R U . . .
O45 O 0.6252(5) 0.8221(5) 1.0455(3) 0.073(3) Uani 1 1 d . U . . .
H110 H 0.6715 0.8237 1.0586 0.109 Uiso 1 1 calc R U . . .
C119 C 0.4723(8) 0.8264(5) 0.7078(4) 0.051(3) Uani 1 1 d . U . . .
H98 H 0.4318 0.8263 0.6833 0.061 Uiso 1 1 calc R U . . .
C82 C 1.0274(7) 0.6589(6) 1.2423(4) 0.052(3) Uani 1 1 d . U . . .
H68 H 1.0141 0.6206 1.2644 0.063 Uiso 1 1 calc R U . . .
O39 O 0.9921(6) 0.8469(6) 0.7917(4) 0.105(4) Uani 1 1 d . U . . .
H94 H 1.0056 0.8154 0.8125 0.158 Uiso 1 1 calc R U . . .
C91 C 1.0775(7) 0.4852(5) 1.1055(5) 0.055(3) Uani 1 1 d . U . . .
H75 H 1.1124 0.4535 1.0899 0.066 Uiso 1 1 calc R U . . .
C54 C 0.3556(7) 0.6401(5) 0.2888(4) 0.047(2) Uani 1 1 d . U . . .
H46 H 0.3293 0.6822 0.2911 0.057 Uiso 1 1 calc R U . . .
H45 H 0.3407 0.6143 0.3241 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3045(8) 0.6497(5) 0.1979(5) 0.055(3) Uani 1 1 d . U . . .
H39 H 0.3160 0.6924 0.1933 0.067 Uiso 1 1 calc R U . . .
O33 O 0.7956(6) 0.6303(4) 0.9765(3) 0.067(2) Uani 1 1 d . U . . .
O35 O 1.0380(6) 0.7869(4) 0.9202(4) 0.069(2) Uani 1 1 d . U . . .
C63 C 0.6694(7) 0.5390(5) 0.2983(4) 0.047(2) Uani 1 1 d . U . . .
H52 H 0.7262 0.5539 0.3038 0.057 Uiso 1 1 calc R U . . .
H53 H 0.6423 0.5153 0.3325 0.057 Uiso 1 1 calc R U . . .
O7 O 0.1890(4) 0.2122(3) 0.6589(2) 0.0412(15) Uani 1 1 d . U . . .
O8 O 0.2709(5) 0.3041(3) 0.5869(3) 0.0520(18) Uani 1 1 d . U . . .
C136 C 0.6091(7) 1.1252(5) 0.7745(4) 0.048(2) Uani 1 1 d . U . . .
H113 H 0.6286 1.1490 0.7409 0.057 Uiso 1 1 calc R U . . .
O10 O 0.1330(4) 0.1683(4) 0.5526(3) 0.0492(17) Uani 1 1 d . U . . .
O29 O 0.8382(5) 0.7642(4) 1.0519(3) 0.0512(18) Uani 1 1 d . U . . .
C12 C 0.4586(7) 0.0021(5) 0.6802(5) 0.058(3) Uani 1 1 d . U . . .
H11 H 0.4890 -0.0335 0.6683 0.069 Uiso 1 1 calc R U . . .
C108 C 1.2797(7) 0.7422(5) 0.9732(4) 0.052(3) Uani 1 1 d . U . . .
H87 H 1.3366 0.7513 0.9500 0.062 Uiso 1 1 calc R U . . .
H88 H 1.2319 0.7620 0.9536 0.062 Uiso 1 1 calc R U . . .
O22 O 0.5826(4) 0.4221(3) 0.3085(3) 0.0403(15) Uani 1 1 d . U . . .
C99 C 1.0858(7) 0.5515(5) 1.0113(4) 0.051(3) Uani 1 1 d . U . . .
H80 H 1.0890 0.5124 0.9961 0.061 Uiso 1 1 calc R U . . .
H81 H 1.0439 0.5808 0.9933 0.061 Uiso 1 1 calc R U . . .
O43 O 0.5605(4) 0.8817(3) 0.9161(2) 0.0391(14) Uani 1 1 d . U . . .
C113 C 0.7500(6) 0.9580(4) 0.7274(4) 0.037(2) Uani 1 1 d . U . . .
C19 C 0.0291(7) 0.1041(6) 0.7454(5) 0.054(3) Uani 1 1 d . U . . .
H17 H -0.0290 0.0911 0.7467 0.065 Uiso 1 1 calc R U . . .
C74 C 1.3532(8) 0.7886(5) 1.0979(5) 0.061(3) Uani 1 1 d . U . . .
H62 H 1.4065 0.7895 1.1121 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4549(10) 0.4026(7) 0.1009(5) 0.073(4) Uani 1 1 d . U . . .
H32 H 0.4641 0.4032 0.0633 0.088 Uiso 1 1 calc R U . . .
C20 C 0.0770(8) 0.0810(6) 0.7866(4) 0.056(3) Uani 1 1 d . U . . .
H18 H 0.0503 0.0533 0.8163 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2613(9) -0.0444(6) 0.5314(5) 0.064(3) Uani 1 1 d . U . . .
H3 H 0.2163 -0.0658 0.5215 0.077 Uiso 1 1 calc R U . . .
C83 C 1.0864(7) 0.6968(6) 1.2566(4) 0.052(3) Uani 1 1 d . U . . .
H69 H 1.1105 0.6852 1.2889 0.062 Uiso 1 1 calc R U . . .
C65 C 0.7581(8) 0.4758(6) 0.1678(5) 0.069(4) Uani 1 1 d . U . . .
H55 H 0.8009 0.4863 0.1373 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3844(8) 0.1360(5) 0.4728(4) 0.057(3) Uani 1 1 d . U . . .
H4 H 0.3453 0.1451 0.4450 0.068 Uiso 1 1 calc R U . . .
H5 H 0.4262 0.1016 0.4638 0.068 Uiso 1 1 calc R U . . .
C134 C 0.6348(7) 0.8515(5) 0.9962(4) 0.045(2) Uani 1 1 d . U . . .
C114 C 0.7271(6) 0.9238(4) 0.6899(4) 0.038(2) Uani 1 1 d . U . . .
C29 C -0.0250(8) 0.0148(7) 0.6061(5) 0.071(4) Uani 1 1 d . U . . .
H25 H -0.0671 -0.0163 0.6150 0.085 Uiso 1 1 calc R U . . .
C130 C 0.4283(6) 0.8633(5) 0.8785(4) 0.041(2) Uani 1 1 d . U . . .
C48 C 0.2635(8) 0.5635(6) 0.1600(5) 0.056(3) Uani 1 1 d . U . . .
H41 H 0.2461 0.5474 0.1311 0.068 Uiso 1 1 calc R U . . .
C110 C 0.7012(7) 1.0215(5) 0.6321(4) 0.045(2) Uani 1 1 d . U . . .
H90 H 0.6882 1.0429 0.5988 0.054 Uiso 1 1 calc R U . . .
C101 C 1.3371(8) 0.5662(6) 1.0090(4) 0.056(3) Uani 1 1 d . U . . .
H83 H 1.3879 0.5404 1.0150 0.068 Uiso 1 1 calc R U . . .
C94 C 0.9745(6) 0.5789(5) 1.1541(4) 0.043(2) Uani 1 1 d . U . . .
C28 C 0.0433(8) 0.0106(7) 0.5635(5) 0.067(3) Uani 1 1 d . U . . .
H24 H 0.0524 -0.0257 0.5472 0.081 Uiso 1 1 calc R U . . .
O16 O 0.2996(4) 0.5099(3) 0.3014(2) 0.0392(14) Uani 1 1 d . U . . .
C120 C 0.5617(8) 0.8381(4) 0.6882(4) 0.047(2) Uani 1 1 d . U . . .
H99 H 0.5804 0.8475 0.6508 0.057 Uiso 1 1 calc R U . . .
C93 C 1.0035(7) 0.5240(5) 1.1846(5) 0.056(3) Uani 1 1 d . U . . .
H77 H 0.9890 0.5188 1.2224 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4288(8) 0.0012(5) 0.7358(6) 0.065(3) Uani 1 1 d . U . . .
H10 H 0.4428 -0.0335 0.7609 0.078 Uiso 1 1 calc R U . . .
C106 C 1.1108(8) 0.6845(6) 0.9125(4) 0.061(3) Uani 1 1 d . U . . .
H86 H 1.0769 0.6494 0.9079 0.073 Uiso 1 1 calc R U . . .
H85 H 1.1707 0.6807 0.8922 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2759(8) 0.6255(6) 0.1551(5) 0.062(3) Uani 1 1 d . U . . .
H40 H 0.2655 0.6524 0.1235 0.075 Uiso 1 1 calc R U . . .
O18 O 0.0692(7) 0.5391(6) 0.3540(5) 0.114(4) Uani 1 1 d . U . . .
H44 H 0.0209 0.5301 0.3465 0.170 Uiso 1 1 calc R U . . .
C128 C 0.3045(7) 0.9414(6) 0.8842(4) 0.053(3) Uani 1 1 d . U . . .
H106 H 0.2448 0.9530 0.8805 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5216(9) 0.3771(6) 0.1322(5) 0.060(3) Uani 1 1 d . U . . .
H33 H 0.5763 0.3621 0.1151 0.072 Uiso 1 1 calc R U . . .
C143 C 0.8279(8) 0.9809(6) 0.9116(5) 0.059(3) Uani 1 1 d . U . . .
C5 C 0.3288(7) 0.0515(5) 0.5358(4) 0.045(2) Uani 1 1 d . U . . .
O36 O 1.0575(7) 0.7490(5) 0.8413(4) 0.095(4) Uani 1 1 d . U . . .
C1 C 0.3957(8) -0.0477(6) 0.5712(6) 0.067(3) Uani 1 1 d . U . . .
H1 H 0.4400 -0.0715 0.5885 0.080 Uiso 1 1 calc R U . . .
C55 C 0.6413(8) 0.6465(5) 0.2442(5) 0.056(3) Uani 1 1 d . U . . .
H47 H 0.7034 0.6481 0.2345 0.067 Uiso 1 1 calc R U . . .
C57 C 0.4958(9) 0.6921(5) 0.2367(5) 0.058(3) Uani 1 1 d . U . . .
H49 H 0.4584 0.7239 0.2210 0.070 Uiso 1 1 calc R U . . .
C52 C 0.2234(7) 0.5197(6) 0.3417(4) 0.057(3) Uani 1 1 d . U . . .
H42 H 0.2201 0.5637 0.3466 0.068 Uiso 1 1 calc R U . . .
H43 H 0.2339 0.4946 0.3761 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2202(7) 0.3223(5) 0.6253(4) 0.046(2) Uani 1 1 d . U . . .
C123 C 0.5025(7) 0.8124(4) 0.7997(4) 0.042(2) Uani 1 1 d . U . . .
C9 C 0.4679(7) 0.0516(5) 0.5825(4) 0.048(2) Uani 1 1 d . U . . .
H7 H 0.5261 0.0298 0.5756 0.057 Uiso 1 1 calc R U . . .
H8 H 0.4722 0.0943 0.5628 0.057 Uiso 1 1 calc R U . . .
C105 C 1.2692(7) 0.6709(5) 0.9840(4) 0.045(2) Uani 1 1 d . U . . .
C64 C 0.7069(8) 0.4237(5) 0.1716(5) 0.058(3) Uani 1 1 d . U . . .
H54 H 0.7130 0.4004 0.1429 0.070 Uiso 1 1 calc R U . . .
C90 C 0.9253(7) 0.6319(5) 1.1809(4) 0.049(2) Uani 1 1 d . U . . .
H74 H 0.8871 0.6557 1.1563 0.058 Uiso 1 1 calc R U . . .
H73 H 0.8867 0.6141 1.2137 0.058 Uiso 1 1 calc R U . . .
C88 C 0.8815(8) 0.7889(6) 1.1328(4) 0.057(3) Uani 1 1 d . U . . .
H72 H 0.8953 0.8317 1.1352 0.068 Uiso 1 1 calc R U . . .
H71 H 0.8524 0.7701 1.1684 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1794(8) 0.0584(6) 0.4996(5) 0.061(3) Uani 1 1 d . U . . .
H29 H 0.1621 0.0383 0.4710 0.073 Uiso 1 1 calc R U . . .
H30 H 0.1968 0.1008 0.4837 0.073 Uiso 1 1 calc R U . . .
C50 C 0.2964(6) 0.5493(4) 0.2510(4) 0.0348(19) Uani 1 1 d . U . . .
C92 C 1.0529(8) 0.4772(6) 1.1608(5) 0.061(3) Uani 1 1 d . U . . .
H76 H 1.0698 0.4401 1.1823 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4366(6) 0.1935(5) 0.4725(4) 0.041(2) Uani 1 1 d . U . . .
C13 C 0.4440(6) 0.0540(5) 0.6431(4) 0.047(2) Uani 1 1 d . U . . .
C121 C 0.6236(7) 0.8357(4) 0.7241(4) 0.037(2) Uani 1 1 d . U . . .
C32 C 0.0838(6) 0.1141(5) 0.5735(4) 0.047(2) Uani 1 1 d . U . . .
C78 C 1.1949(7) 0.8123(4) 1.1033(4) 0.043(2) Uani 1 1 d . U . . .
C107 C 1.0643(9) 0.7463(6) 0.8908(5) 0.066(3) Uani 1 1 d . U . . .
O13 O 0.4063(4) 0.3881(3) 0.2699(3) 0.0405(15) Uani 1 1 d . U . . .
C51 C 0.3163(6) 0.6125(5) 0.2462(4) 0.043(2) Uani 1 1 d . U . . .
C97 C 0.8732(7) 0.6180(5) 1.0499(4) 0.045(2) Uani 1 1 d . U . . .
H79 H 0.8239 0.6314 1.0760 0.054 Uiso 1 1 calc R U . . .
H78 H 0.8719 0.5727 1.0518 0.054 Uiso 1 1 calc R U . . .
C140 C 0.6327(7) 1.0419(4) 0.8478(4) 0.039(2) Uani 1 1 d . U . . .
C14 C 0.4015(6) 0.1072(4) 0.6634(4) 0.039(2) Uani 1 1 d . U . . .
C116 C 0.9071(8) 0.8576(6) 0.7997(5) 0.059(3) Uani 1 1 d . U . . .
C23 C 0.1521(7) 0.1675(4) 0.7011(4) 0.040(2) Uani 1 1 d . U . . .
O11 O 0.2320(5) 0.2551(4) 0.4848(3) 0.068(2) Uani 1 1 d . U . . .
C132 C 0.4448(6) 0.9635(5) 0.9113(4) 0.043(2) Uani 1 1 d . U . . .
C68 C 0.6396(6) 0.4419(4) 0.2598(4) 0.040(2) Uani 1 1 d . U . . .
C137 C 0.5252(7) 1.1374(5) 0.8015(4) 0.047(2) Uani 1 1 d . U . . .
H114 H 0.4895 1.1707 0.7866 0.057 Uiso 1 1 calc R U . . .
C69 C 0.6463(6) 0.4065(4) 0.2185(4) 0.042(2) Uani 1 1 d . U . . .
C104 C 1.1894(7) 0.6431(5) 0.9855(4) 0.040(2) Uani 1 1 d . U . . .
O4 O 0.3941(4) 0.1641(3) 0.6265(2) 0.0381(14) Uani 1 1 d . U . . .
C98 C 0.8618(7) 0.6500(5) 0.9931(4) 0.043(2) Uani 1 1 d . U . . .
O1D O 0.1692(6) 0.4161(6) 0.4899(5) 0.112(4) Uani 1 1 d D U . . .
C115 C 0.8800(7) 0.9136(6) 0.7633(5) 0.058(3) Uani 1 1 d . U . . .
H93 H 0.9103 0.9499 0.7690 0.070 Uiso 1 1 calc R U . . .
H92 H 0.8976 0.9073 0.7257 0.070 Uiso 1 1 calc R U . . .
C125 C 0.7261(7) 0.7318(5) 0.8785(4) 0.045(2) Uani 1 1 d . U . . .
C60 C 0.6061(7) 0.5959(5) 0.2807(4) 0.048(2) Uani 1 1 d . U . . .
C22 C 0.2036(7) 0.1424(5) 0.7414(4) 0.042(2) Uani 1 1 d . U . . .
C141 C 0.6661(7) 1.0766(4) 0.7972(4) 0.040(2) Uani 1 1 d . U . . .
C25 C 0.1715(7) 0.2747(5) 0.6698(4) 0.050(2) Uani 1 1 d . U . . .
H20 H 0.1905 0.2780 0.7044 0.060 Uiso 1 1 calc R U . . .
H21 H 0.1072 0.2845 0.6729 0.060 Uiso 1 1 calc R U . . .
C84 C 1.1099(7) 0.7521(5) 1.2232(4) 0.050(2) Uani 1 1 d . U . . .
H70 H 1.1520 0.7768 1.2324 0.060 Uiso 1 1 calc R U . . .
C103 C 1.1776(8) 0.5789(5) 1.0012(4) 0.046(2) Uani 1 1 d . U . . .
C96 C 1.0523(7) 0.5387(5) 1.0718(4) 0.045(2) Uani 1 1 d . U . . .
C89 C 0.8181(8) 0.7906(5) 1.0921(4) 0.051(3) Uani 1 1 d . U . . .
C49 C 0.2764(7) 0.5226(5) 0.2081(4) 0.047(2) Uani 1 1 d . U . . .
C41 C 0.4250(7) 0.3961(4) 0.2124(4) 0.039(2) Uani 1 1 d . U . . .
C87 C 0.9871(6) 0.6761(5) 1.1958(4) 0.043(2) Uani 1 1 d . U . . .
C59 C 0.5147(6) 0.5973(4) 0.2968(4) 0.0353(19) Uani 1 1 d . U . . .
C37 C 0.3751(9) 0.4271(6) 0.1266(5) 0.065(3) Uani 1 1 d . U . . .
H31 H 0.3318 0.4461 0.1057 0.078 Uiso 1 1 calc R U . . .
C144 C 0.7556(6) 1.0603(4) 0.7659(4) 0.040(2) Uani 1 1 d . U . . .
H120 H 0.7923 1.0347 0.7904 0.047 Uiso 1 1 calc R U . . .
H119 H 0.7865 1.0987 0.7505 0.047 Uiso 1 1 calc R U . . .
C86 C 1.0086(6) 0.7333(5) 1.1639(4) 0.042(2) Uani 1 1 d . U . . .
O4W O 0.3407(6) 0.4408(4) 0.5557(3) 0.065(2) Uani 1 1 d . . . . .
H1W4 H 0.3075 0.4147 0.5776 0.097 Uiso 1 1 d R U . . .
H2W4 H 0.3187 0.4738 0.5280 0.097 Uiso 1 1 d R U . . .
C35 C 0.1590(8) 0.2471(7) 0.4741(5) 0.066(3) Uani 1 1 d . U . . .
C67 C 0.6856(6) 0.4973(5) 0.2552(4) 0.044(2) Uani 1 1 d . U . . .
C24 C 0.0660(7) 0.1470(5) 0.7014(4) 0.049(2) Uani 1 1 d . U . . .
C33 C 0.0992(7) 0.0618(6) 0.5448(4) 0.053(3) Uani 1 1 d . U . . .
C18 C 0.3014(7) 0.1577(5) 0.7382(4) 0.050(3) Uani 1 1 d . U . . .
H16 H 0.3129 0.1971 0.7139 0.060 Uiso 1 1 calc R U . . .
H15 H 0.3129 0.1632 0.7741 0.060 Uiso 1 1 calc R U . . .
C72 C 0.5852(7) 0.3516(5) 0.2198(4) 0.045(2) Uani 1 1 d . U . . .
H59 H 0.6199 0.3178 0.2038 0.054 Uiso 1 1 calc R U . . .
H60 H 0.5619 0.3354 0.2574 0.054 Uiso 1 1 calc R U . . .
C85 C 1.0720(7) 0.7717(5) 1.1760(4) 0.044(2) Uani 1 1 d . U . . .
C4 C 0.2577(8) 0.0220(6) 0.5213(4) 0.056(3) Uani 1 1 d . U . . .
C62 C 0.4079(7) 0.5280(5) 0.4338(4) 0.044(2) Uani 1 1 d . U . . .
C71 C 0.5613(7) 0.3382(5) 0.3855(4) 0.047(2) Uani 1 1 d . U . . .
O17 O 0.1257(8) 0.4625(7) 0.3039(6) 0.128(5) Uani 1 1 d . U . . .
C77 C 1.1993(6) 0.7959(4) 1.0514(4) 0.040(2) Uani 1 1 d . U . . .
C122 C 0.5931(6) 0.8195(4) 0.7803(4) 0.038(2) Uani 1 1 d . U . . .
C112 C 0.7435(6) 1.0240(4) 0.7201(4) 0.037(2) Uani 1 1 d . U . . .
C15 C 0.3641(7) 0.1062(5) 0.7179(4) 0.045(2) Uani 1 1 d . U . . .
C95 C 0.9968(7) 0.5843(4) 1.0965(4) 0.041(2) Uani 1 1 d . U . . .
O30 O 0.7434(6) 0.8205(5) 1.1043(3) 0.074(3) Uani 1 1 d . U . . .
C131 C 0.4770(6) 0.9029(4) 0.9013(3) 0.037(2) Uani 1 1 d . U . . .
C102 C 1.2542(8) 0.5405(5) 1.0118(4) 0.054(3) Uani 1 1 d . U . . .
H84 H 1.2492 0.4971 1.0208 0.065 Uiso 1 1 calc R U . . .
C76 C 1.2768(7) 0.7703(5) 1.0244(4) 0.045(2) Uani 1 1 d . U . . .
C16 C 0.4487(7) 0.2123(4) 0.6331(4) 0.041(2) Uani 1 1 d . U . . .
H13 H 0.4372 0.2184 0.6711 0.050 Uiso 1 1 calc R U . . .
H12 H 0.4298 0.2512 0.6116 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5073(7) 0.3736(4) 0.1884(4) 0.043(2) Uani 1 1 d . U . . .
C79 C 1.1221(7) 0.8677(5) 0.9925(5) 0.052(3) Uani 1 1 d . U . . .
H65 H 1.1584 0.8651 0.9574 0.062 Uiso 1 1 calc R U . . .
H64 H 1.1494 0.8972 1.0100 0.062 Uiso 1 1 calc R U . . .
O47 O 0.8438(5) 0.9326(3) 0.8890(3) 0.0573(19) Uani 1 1 d . U . . .
C58 C 0.4569(7) 0.6431(4) 0.2748(4) 0.046(2) Uani 1 1 d . U . . .
C42 C 0.3585(7) 0.4237(5) 0.1828(4) 0.047(2) Uani 1 1 d . U . . .
Na1 Na 0.2763(2) 0.20150(17) 0.57042(14) 0.0401(8) Uani 1 1 d . . . . .
O5 O 0.5828(5) 0.1677(4) 0.5869(4) 0.078(3) Uani 1 1 d . U . . .
O15 O 0.2494(8) 0.2862(5) 0.3503(4) 0.095(4) Uani 1 1 d . U . . .
H36 H 0.2132 0.2888 0.3779 0.143 Uiso 1 1 calc R U . . .
O6 O 0.5932(6) 0.2353(5) 0.6435(4) 0.083(3) Uani 1 1 d . U . . .
H14 H 0.6474 0.2290 0.6345 0.125 Uiso 1 1 calc R U . . .
C17 C 0.5481(7) 0.2020(5) 0.6177(5) 0.050(2) Uani 1 1 d . U . . .
C27 C 0.0128(7) 0.1683(6) 0.6537(4) 0.056(3) Uani 1 1 d . U . . .
H22 H -0.0498 0.1775 0.6674 0.067 Uiso 1 1 calc R U . . .
H23 H 0.0374 0.2062 0.6315 0.067 Uiso 1 1 calc R U . . .
O12 O 0.1290(6) 0.2704(6) 0.4297(4) 0.110(4) Uani 1 1 d . U . . .
C44 C 0.3018(8) 0.3329(6) 0.3411(4) 0.055(3) Uani 1 1 d . U . . .
C43 C 0.3665(9) 0.3297(5) 0.2913(5) 0.062(3) Uani 1 1 d . U . . .
H34 H 0.4135 0.2979 0.2992 0.074 Uiso 1 1 calc R U . . .
H35 H 0.3358 0.3168 0.2638 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0902(8) 0.2080(7) 0.5129(5) 0.072(4) Uani 1 1 d . U . . .
H27 H 0.0451 0.2354 0.5305 0.087 Uiso 1 1 calc R U . . .
H28 H 0.0602 0.1826 0.4930 0.087 Uiso 1 1 calc R U . . .
C56 C 0.5868(8) 0.6948(5) 0.2217(5) 0.064(3) Uani 1 1 d . U . . .
H48 H 0.6115 0.7284 0.1969 0.076 Uiso 1 1 calc R U . . .
C66 C 0.7462(7) 0.5114(6) 0.2083(5) 0.058(3) Uani 1 1 d . U . . .
H56 H 0.7802 0.5469 0.2043 0.069 Uiso 1 1 calc R U . . .
Na3 Na 1.0063(2) 0.73750(17) 1.02556(14) 0.0404(8) Uani 1 1 d . . . . .
C53 C 0.1359(9) 0.5042(8) 0.3297(6) 0.074(4) Uani 1 1 d . U . . .
C2 C 0.3273(9) -0.0777(7) 0.5546(6) 0.072(4) Uani 1 1 d . U . . .
H2 H 0.3277 -0.1216 0.5598 0.087 Uiso 1 1 calc R U . . .
S3 S 0.8234(3) 0.2381(3) 0.5706(3) 0.131(2) Uani 1 1 d . U . A 1
O3D O 0.7673(7) 0.2267(7) 0.6282(6) 0.126(5) Uani 1 1 d . U . . .
C1D5 C 0.2014(18) 0.9956(13) 0.6709(11) 0.164(3) Uani 1 1 d . U . . .
H2D5 H 0.1937 1.0313 0.6901 0.246 Uiso 1 1 calc R U . . .
H1D5 H 0.2635 0.9809 0.6672 0.246 Uiso 1 1 calc R U . . .
H3D5 H 0.1841 1.0079 0.6353 0.246 Uiso 1 1 calc R U . . .
C2D5 C 0.1883(18) 0.9133(13) 0.7648(11) 0.164(3) Uani 1 1 d . U . . .
H6D5 H 0.1794 0.9466 0.7867 0.246 Uiso 1 1 calc R U . . .
H4D5 H 0.1640 0.8753 0.7860 0.246 Uiso 1 1 calc R U . . .
H5D5 H 0.2515 0.9063 0.7533 0.246 Uiso 1 1 calc R U . . .
O5D O 0.1494(17) 0.8816(8) 0.6751(8) 0.199(9) Uani 1 1 d . U . . .
C1D3 C 0.8138(19) 0.1743(13) 0.5397(11) 0.164(3) Uani 1 1 d . U . . .
H1D3 H 0.8480 0.1801 0.5038 0.246 Uiso 1 1 calc R U . A 1
H2D3 H 0.8364 0.1370 0.5609 0.246 Uiso 1 1 calc R U . A 1
H3D3 H 0.7516 0.1698 0.5371 0.246 Uiso 1 1 calc R U . A 1
C2D1 C 0.0287(15) 0.4079(17) 0.4558(9) 0.259(18) Uani 1 1 d D U . . .
H6D1 H -0.0275 0.3873 0.4641 0.388 Uiso 1 1 calc R U . . .
H5D1 H 0.0174 0.4528 0.4527 0.388 Uiso 1 1 calc R U . . .
H4D1 H 0.0608 0.3975 0.4220 0.388 Uiso 1 1 calc R U . . .
S2 S 0.6004(4) 0.5807(3) 0.0756(3) 0.1322(19) Uani 1 1 d . U . . .
C2D2 C 0.5226(13) 0.5539(9) 0.1461(8) 0.120(7) Uani 1 1 d D U . . .
H4D2 H 0.5545 0.5573 0.1758 0.181 Uiso 1 1 calc R U . . .
H5D2 H 0.4687 0.5805 0.1485 0.181 Uiso 1 1 calc R U . . .
H6D2 H 0.5071 0.5109 0.1481 0.181 Uiso 1 1 calc R U . . .
O2D O 0.5514(16) 0.5752(13) 0.0323(7) 0.224(10) Uani 1 1 d . U . . .
O1W O -0.0909(7) 0.5285(5) 0.3303(5) 0.100(3) Uani 1 1 d . . . . .
H1W1 H -0.1177 0.4867 0.3348 0.151 Uiso 1 1 d R U . . .
H2W1 H -0.1361 0.5640 0.3318 0.151 Uiso 1 1 d R U . . .
O2W O 0.1923(10) 0.5495(7) 0.4956(7) 0.149(6) Uani 1 1 d . . . . .
H1W2 H 0.1740 0.5066 0.4918 0.224 Uiso 1 1 d R U . . .
H2W2 H 0.2329 0.5690 0.4632 0.224 Uiso 1 1 d R U . . .
O3W O 0.1766(12) 0.5722(9) 0.6104(9) 0.179(7) Uani 1 1 d . . . . .
H1W3 H 0.2290 0.5547 0.5874 0.269 Uiso 1 1 d R U . . .
H2W3 H 0.1396 0.5842 0.5810 0.269 Uiso 1 1 d R U . . .
O6W O 0.271(2) 0.7832(14) 0.6768(13) 0.147(11) Uani 0.5 1 d . . P . .
H1W6 H 0.2791 0.7485 0.6524 0.220 Uiso 0.5 1 d R U P . .
H2W6 H 0.2338 0.8119 0.6673 0.220 Uiso 0.5 1 d R U P . .
C1D2 C 0.5731(18) 0.6620(10) 0.0749(10) 0.164(3) Uani 1 1 d D U . . .
H1D2 H 0.6004 0.6769 0.1023 0.246 Uiso 1 1 calc R U . . .
H2D2 H 0.5951 0.6847 0.0397 0.246 Uiso 1 1 calc R U . . .
H3D2 H 0.5089 0.6686 0.0822 0.246 Uiso 1 1 calc R U . . .
S1 S 0.0858(5) 0.3855(6) 0.5021(4) 0.212(4) Uani 1 1 d D U . . .
C1D1 C 0.0256(13) 0.4122(12) 0.5485(8) 0.164(3) Uani 1 1 d D U . . .
H2D1 H -0.0304 0.3913 0.5564 0.246 Uiso 1 1 calc R U . . .
H1D1 H 0.0551 0.4056 0.5803 0.246 Uiso 1 1 calc R U . . .
H3D1 H 0.0142 0.4567 0.5378 0.246 Uiso 1 1 calc R U . . .
C2D3 C 0.7729(19) 0.2896(13) 0.5258(11) 0.164(3) Uani 1 1 d . U . . .
H4D3 H 0.8107 0.2947 0.4910 0.246 Uiso 1 1 calc R U . A 1
H5D3 H 0.7162 0.2740 0.5221 0.246 Uiso 1 1 calc R U . A 1
H6D3 H 0.7629 0.3296 0.5387 0.246 Uiso 1 1 calc R U . A 1
C80 C 1.0300(8) 0.8923(5) 0.9837(5) 0.058(3) Uani 1 1 d . U . . .
O27 O 1.0262(7) 0.9447(4) 0.9531(5) 0.091(3) Uani 1 1 d . U . . .
O7W O 1.2407(13) 0.7522(12) 0.7825(14) 0.133(11) Uani 0.5 1 d . . P . .
H1W7 H 1.2356 0.7257 0.7512 0.199 Uiso 0.5 1 d R U P . .
H2W7 H 1.1886 0.7422 0.8112 0.199 Uiso 0.5 1 d R U P . .
O8W O 0.901(3) 0.1660(17) 0.4069(11) 0.085(13) Uani 0.25 1 d . . P B 1
H1W8 H 0.9701 0.1644 0.4069 0.128 Uiso 0.25 1 d R U P B 1
H2W8 H 0.8905 0.1301 0.3879 0.128 Uiso 0.25 1 d R U P B 1
S4A S 0.0681(9) 0.6960(6) 0.7077(6) 0.195(5) Uani 0.7 1 d D U P C 1
S4B S 0.0366(15) 0.6410(11) 0.7019(10) 0.177(9) Uani 0.3 1 d D U P D 2
O4D O 0.1036(18) 0.6361(12) 0.7416(12) 0.286(14) Uani 1 1 d D U . C 1
C1D4 C 0.0990(17) 0.6811(13) 0.6442(8) 0.164(3) Uani 1 1 d D U . C 1
H1D4 H 0.0800 0.7160 0.6189 0.246 Uiso 1 1 calc R U . C 1
H2D4 H 0.1633 0.6750 0.6373 0.246 Uiso 1 1 calc R U . C 1
H3D4 H 0.0715 0.6436 0.6397 0.246 Uiso 1 1 calc R U . C 1
C2D4 C -0.0449(12) 0.6938(13) 0.7204(11) 0.164(3) Uani 1 1 d D U . C 1
H4D4 H -0.0710 0.7304 0.7001 0.246 Uiso 1 1 calc R U . C 1
H5D4 H -0.0635 0.6565 0.7095 0.246 Uiso 1 1 calc R U . C 1
H6D4 H -0.0647 0.6934 0.7587 0.246 Uiso 1 1 calc R U . C 1
O8W' O 1.060(4) 0.1584(17) 0.3727(19) 0.111(17) Uani 0.25 1 d . . P E 2
H1W' H 1.1047 0.1223 0.3695 0.167 Uiso 0.25 1 d R U P E 2
H2W' H 1.0806 0.1918 0.3907 0.167 Uiso 0.25 1 d R U P E 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
Na4 O40 2.379(7) . ?
Na4 O46 2.381(7) . ?
Na4 O43 2.384(7) . ?
Na4 O37 2.412(7) . ?
Na4 O47 2.546(9) . ?
Na4 O38 2.573(9) . ?
Na4 O41 2.630(8) . ?
Na4 O44 2.652(8) . ?
Na4 Ba2 3.414(4) . ?
C138 C137 1.366(15) . ?
C138 C139 1.397(13) . ?
C138 H115 0.9300 . ?
Ba1 O4W 2.743(8) . ?
Ba1 O5W 2.785(8) . ?
Ba1 O20 2.794(7) . ?
Ba1 O8 2.797(7) . ?
Ba1 O1D 2.804(10) . ?
Ba1 O23 2.863(7) . ?
Ba1 O11 2.867(9) . ?
Ba1 O2 2.886(7) . ?
Ba1 O14 2.912(7) . ?
Ba1 Na1 3.845(4) . ?
Ba1 Na2 3.859(3) . ?
Ba1 H2W5 2.9910 . ?
Ba1 H1W4 2.8164 . ?
Ba1 H2W4 2.8643 . ?
Ba2 O32 2.680(7) . ?
Ba2 O41 2.683(7) . ?
Ba2 O44 2.693(7) . ?
Ba2 O26 2.701(8) . ?
Ba2 O35 2.712(8) . ?
Ba2 O29 2.719(7) . ?
Ba2 O47 2.721(7) . ?
Ba2 O38 2.757(8) . ?
Ba2 Na3 3.406(4) . ?
Na2 O20 2.328(7) . ?
Na2 O13 2.354(7) . ?
Na2 O19 2.389(7) . ?
Na2 O22 2.421(7) . ?
Na2 O23 2.425(8) . ?
Na2 O16 2.450(7) . ?
Na2 O14 2.468(8) . ?
O48 C143 1.264(14) . ?
O48 H118 0.8200 . ?
O41 C125 1.247(12) . ?
O28 C86 1.403(12) . ?
O28 C88 1.431(12) . ?
O28 Na3 2.400(7) . ?
O34 C104 1.405(11) . ?
O34 C106 1.430(12) . ?
O34 Na3 2.390(7) . ?
C100 C101 1.363(16) . ?
C100 C105 1.408(15) . ?
C100 H82 0.9300 . ?
C10 C11 1.344(17) . ?
C10 C15 1.393(15) . ?
C10 H9 0.9300 . ?
O31 C95 1.384(11) . ?
O31 C97 1.464(12) . ?
O31 Na3 2.384(7) . ?
O23 C71 1.204(12) . ?
O19 C59 1.394(11) . ?
O19 C61 1.452(11) . ?
C45 C49 1.518(14) . ?
C45 C42 1.534(15) . ?
C45 H38 0.9700 . ?
C45 H37 0.9700 . ?
C117 C121 1.517(14) . ?
C117 C114 1.541(13) . ?
C117 H95 0.9700 . ?
C117 H96 0.9700 . ?
O42 C125 1.278(12) . ?
O42 H102 0.8200 . ?
S5 O5D 1.488(17) . ?
S5 C2D5 1.75(3) . ?
S5 C1D5 1.76(3) . ?
O3 C8 1.288(11) . ?
O3 H6 0.8200 . ?
O46 C140 1.400(11) . ?
O46 C142 1.453(12) . ?
O25 C77 1.394(11) . ?
O25 C79 1.427(12) . ?
O25 Na3 2.379(7) . ?
C109 C110 1.354(14) . ?
C109 C114 1.402(13) . ?
C109 H89 0.9300 . ?
O37 C113 1.402(10) . ?
O37 C115 1.454(12) . ?
C133 O43 1.435(11) . ?
C133 C134 1.481(15) . ?
C133 H108 0.9700 . ?
C133 H109 0.9700 . ?
C70 O22 1.439(12) . ?
C70 C71 1.535(13) . ?
C70 H57 0.9700 . ?
C70 H58 0.9700 . ?
C6 C1 1.386(15) . ?
C6 C5 1.400(16) . ?
C6 C9 1.532(15) . ?
O2 C8 1.219(11) . ?
O2 Na1 2.507(7) . ?
C135 C132 1.518(14) . ?
C135 C139 1.523(13) . ?
C135 H112 0.9700 . ?
C135 H111 0.9700 . ?
C75 C74 1.369(18) . ?
C75 C76 1.416(16) . ?
C75 H63 0.9300 . ?
O32 C98 1.225(12) . ?
O32 Na3 2.520(8) . ?
O24 C71 1.287(12) . ?
C127 C128 1.379(16) . ?
C127 C132 1.396(14) . ?
C127 H105 0.9300 . ?
C111 C110 1.365(14) . ?
C111 C112 1.400(13) . ?
C111 H91 0.9300 . ?
O40 C122 1.394(11) . ?
O40 C124 1.425(11) . ?
O44 C134 1.225(12) . ?
O5W H1W5 0.9887 . ?
O5W H2W5 0.9869 . ?
C81 C78 1.522(15) . ?
C81 C85 1.532(14) . ?
C81 H66 0.9700 . ?
C81 H67 0.9700 . ?
C61 C62 1.532(14) . ?
C61 H51 0.9700 . ?
C61 H50 0.9700 . ?
O21 C62 1.265(12) . ?
O26 C80 1.244(13) . ?
O26 Na3 2.673(9) . ?
C31 C32 1.380(14) . ?
C31 C30 1.388(17) . ?
C31 C27 1.536(17) . ?
C126 C130 1.511(14) . ?
C126 C123 1.532(13) . ?
C126 H103 0.9700 . ?
C126 H104 0.9700 . ?
C118 C119 1.363(15) . ?
C118 C123 1.384(14) . ?
C118 H97 0.9300 . ?
C139 C140 1.399(14) . ?
C124 C125 1.495(13) . ?
C124 H101 0.9700 . ?
C124 H100 0.9700 . ?
C21 C20 1.399(16) . ?
C21 C22 1.410(14) . ?
C21 H19 0.9300 . ?
O9 C26 1.258(12) . ?
O1 C5 1.394(12) . ?
O1 C7 1.412(12) . ?
O1 Na1 2.350(7) . ?
C129 C128 1.376(16) . ?
C129 C130 1.393(15) . ?
C129 H107 0.9300 . ?
O14 C44 1.255(13) . ?
C73 C74 1.358(17) . ?
C73 C78 1.397(14) . ?
C73 H61 0.9300 . ?
C30 C29 1.340(19) . ?
C30 H26 0.9300 . ?
O20 C62 1.216(12) . ?
O38 C116 1.221(13) . ?
C142 C143 1.502(16) . ?
C142 H117 0.9700 . ?
C142 H116 0.9700 . ?
O45 C134 1.288(12) . ?
O45 H110 0.8200 . ?
C119 C120 1.384(16) . ?
C119 H98 0.9300 . ?
C82 C83 1.367(16) . ?
C82 C87 1.383(14) . ?
C82 H68 0.9300 . ?
O39 C116 1.274(14) . ?
O39 H94 0.8200 . ?
C91 C92 1.367(17) . ?
C91 C96 1.380(14) . ?
C91 H75 0.9300 . ?
C54 C58 1.513(15) . ?
C54 C51 1.514(15) . ?
C54 H46 0.9700 . ?
C54 H45 0.9700 . ?
C46 C51 1.370(14) . ?
C46 C47 1.399(17) . ?
C46 H39 0.9300 . ?
O33 C98 1.260(12) . ?
O35 C107 1.237(15) . ?
O35 Na3 2.668(9) . ?
C63 C67 1.494(15) . ?
C63 C60 1.547(15) . ?
C63 H52 0.9700 . ?
C63 H53 0.9700 . ?
O7 C23 1.385(11) . ?
O7 C25 1.410(12) . ?
O7 Na1 2.434(7) . ?
O8 C26 1.233(12) . ?
O8 Na1 2.300(8) . ?
C136 C137 1.366(15) . ?
C136 C141 1.410(14) . ?
C136 H113 0.9300 . ?
O10 C32 1.408(12) . ?
O10 C34 1.408(13) . ?
O10 Na1 2.442(8) . ?
O29 C89 1.225(12) . ?
O29 Na3 2.562(8) . ?
C12 C13 1.362(15) . ?
C12 C11 1.396(18) . ?
C12 H11 0.9300 . ?
C108 C76 1.500(15) . ?
C108 C105 1.526(15) . ?
C108 H87 0.9700 . ?
C108 H88 0.9700 . ?
O22 C68 1.405(11) . ?
C99 C103 1.508(16) . ?
C99 C96 1.509(15) . ?
C99 H80 0.9700 . ?
C99 H81 0.9700 . ?
O43 C131 1.391(11) . ?
C113 C114 1.377(13) . ?
C113 C112 1.398(13) . ?
C19 C20 1.360(16) . ?
C19 C24 1.389(15) . ?
C19 H17 0.9300 . ?
C74 H62 0.9300 . ?
C38 C37 1.385(19) . ?
C38 C39 1.399(19) . ?
C38 H32 0.9300 . ?
C20 H18 0.9300 . ?
C3 C2 1.335(19) . ?
C3 C4 1.408(17) . ?
C3 H3 0.9300 . ?
C83 C84 1.371(16) . ?
C83 H69 0.9300 . ?
C65 C66 1.350(18) . ?
C65 C64 1.384(17) . ?
C65 H55 0.9300 . ?
C7 C8 1.505(14) . ?
C7 H4 0.9700 . ?
C7 H5 0.9700 . ?
C29 C28 1.374(17) . ?
C29 H25 0.9300 . ?
C130 C131 1.398(14) . ?
C48 C47 1.341(17) . ?
C48 C49 1.407(15) . ?
C48 H41 0.9300 . ?
C110 H90 0.9300 . ?
C101 C102 1.384(17) . ?
C101 H83 0.9300 . ?
C94 C93 1.382(14) . ?
C94 C95 1.418(14) . ?
C94 C90 1.509(15) . ?
C28 C33 1.405(16) . ?
C28 H24 0.9300 . ?
O16 C50 1.409(10) . ?
O16 C52 1.433(12) . ?
C120 C121 1.386(14) . ?
C120 H99 0.9300 . ?
C93 C92 1.368(17) . ?
C93 H77 0.9300 . ?
C11 H10 0.9300 . ?
C106 C107 1.519(16) . ?
C106 H86 0.9700 . ?
C106 H85 0.9700 . ?
C47 H40 0.9300 . ?
O18 C53 1.340(17) . ?
O18 H44 0.8200 . ?
C128 H106 0.9300 . ?
C39 C40 1.383(15) . ?
C39 H33 0.9300 . ?
C143 O47 1.252(14) . ?
C5 C4 1.400(15) . ?
O36 C107 1.253(15) . ?
C1 C2 1.400(18) . ?
C1 H1 0.9300 . ?
C55 C60 1.382(14) . ?
C55 C56 1.381(17) . ?
C55 H47 0.9300 . ?
C57 C56 1.366(17) . ?
C57 C58 1.397(14) . ?
C57 H49 0.9300 . ?
C52 C53 1.466(19) . ?
C52 H42 0.9700 . ?
C52 H43 0.9700 . ?
C26 C25 1.519(14) . ?
C123 C122 1.385(14) . ?
C9 C13 1.516(15) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
C105 C104 1.370(15) . ?
C64 C69 1.387(14) . ?
C64 H54 0.9300 . ?
C90 C87 1.498(14) . ?
C90 H74 0.9700 . ?
C90 H73 0.9700 . ?
C88 C89 1.496(15) . ?
C88 H72 0.9700 . ?
C88 H71 0.9700 . ?
C36 C4 1.494(18) . ?
C36 C33 1.529(15) . ?
C36 H29 0.9700 . ?
C36 H30 0.9700 . ?
C50 C49 1.378(14) . ?
C50 C51 1.393(13) . ?
C92 H76 0.9300 . ?
C13 C14 1.399(14) . ?
C121 C122 1.409(13) . ?
C32 C33 1.418(16) . ?
C78 C77 1.394(14) . ?
O13 C41 1.411(11) . ?
O13 C43 1.416(12) . ?
C97 C98 1.510(13) . ?
C97 H79 0.9700 . ?
C97 H78 0.9700 . ?
C140 C141 1.404(13) . ?
C14 C15 1.394(14) . ?
C14 O4 1.419(11) . ?
C116 C115 1.463(15) . ?
C23 C22 1.387(14) . ?
C23 C24 1.395(15) . ?
O11 C35 1.201(14) . ?
O11 Na1 2.435(8) . ?
C132 C131 1.405(14) . ?
C68 C69 1.368(14) . ?
C68 C67 1.396(13) . ?
C137 H114 0.9300 . ?
C69 C72 1.537(14) . ?
C104 C103 1.388(14) . ?
O4 C16 1.410(11) . ?
O4 Na1 2.446(7) . ?
O1D S1 1.425(13) . ?
C115 H93 0.9700 . ?
C115 H92 0.9700 . ?
C60 C59 1.372(14) . ?
C22 C18 1.516(15) . ?
C141 C144 1.500(14) . ?
C25 H20 0.9700 . ?
C25 H21 0.9700 . ?
C84 C85 1.387(14) . ?
C84 H70 0.9300 . ?
C103 C102 1.404(15) . ?
C96 C95 1.403(14) . ?
C89 O30 1.275(13) . ?
C41 C42 1.382(15) . ?
C41 C40 1.382(14) . ?
C87 C86 1.385(14) . ?
C59 C58 1.373(14) . ?
C37 C42 1.385(15) . ?
C37 H31 0.9300 . ?
C144 C112 1.527(13) . ?
C144 H120 0.9700 . ?
C144 H119 0.9700 . ?
C86 C85 1.399(14) . ?
O4W H1W4 0.8478 . ?
O4W H2W4 0.9880 . ?
C35 O12 1.279(14) . ?
C35 C34 1.507(16) . ?
C67 C66 1.379(15) . ?
C24 C27 1.535(15) . ?
C18 C15 1.504(15) . ?
C18 H16 0.9700 . ?
C18 H15 0.9700 . ?
C72 C40 1.518(15) . ?
C72 H59 0.9700 . ?
C72 H60 0.9700 . ?
O17 C53 1.217(18) . ?
C77 C76 1.382(14) . ?
C102 H84 0.9300 . ?
C16 C17 1.496(15) . ?
C16 H13 0.9700 . ?
C16 H12 0.9700 . ?
C79 C80 1.485(16) . ?
C79 H65 0.9700 . ?
C79 H64 0.9700 . ?
O5 C17 1.190(13) . ?
O15 C44 1.289(14) . ?
O15 H36 0.8200 . ?
O6 C17 1.320(13) . ?
O6 H14 0.8200 . ?
C27 H22 0.9700 . ?
C27 H23 0.9700 . ?
C44 C43 1.469(15) . ?
C43 H34 0.9700 . ?
C43 H35 0.9700 . ?
C34 H27 0.9700 . ?
C34 H28 0.9700 . ?
C56 H48 0.9300 . ?
C66 H56 0.9300 . ?
C2 H2 0.9300 . ?
S3 O3D 1.550(16) . ?
S3 C2D3 1.68(3) . ?
S3 C1D3 1.70(3) . ?
C1D5 H2D5 0.9600 . ?
C1D5 H1D5 0.9600 . ?
C1D5 H3D5 0.9600 . ?
C2D5 H6D5 0.9600 . ?
C2D5 H4D5 0.9600 . ?
C2D5 H5D5 0.9600 . ?
C1D3 H1D3 0.9600 . ?
C1D3 H2D3 0.9600 . ?
C1D3 H3D3 0.9600 . ?
C2D1 S1 1.547(15) . ?
C2D1 H6D1 0.9600 . ?
C2D1 H5D1 0.9600 . ?
C2D1 H4D1 0.9600 . ?
S2 O2D 1.428(16) . ?
S2 C1D2 1.76(2) . ?
S2 C2D2 1.989(19) . ?
C2D2 H4D2 0.9600 . ?
C2D2 H5D2 0.9600 . ?
C2D2 H6D2 0.9600 . ?
O1W H1W1 0.9929 . ?
O1W H2W1 0.9880 . ?
O2W H1W2 1.0030 . ?
O2W H2W2 0.9900 . ?
O3W H1W3 0.9922 . ?
O3W H2W3 0.9834 . ?
O6W H1W6 1.0289 . ?
O6W H2W6 0.8388 . ?
C1D2 H1D2 0.9600 . ?
C1D2 H2D2 0.9600 . ?
C1D2 H3D2 0.9600 . ?
S1 C1D1 1.523(15) . ?
C1D1 H2D1 0.9600 . ?
C1D1 H1D1 0.9600 . ?
C1D1 H3D1 0.9600 . ?
C2D3 H4D3 0.9600 . ?
C2D3 H5D3 0.9600 . ?
C2D3 H6D3 0.9600 . ?
C80 O27 1.260(14) . ?
O7W H1W7 1.0566 . ?
O7W H2W7 0.9888 . ?
O8W H1W8 1.0347 . ?
O8W H2W8 1.0047 . ?
S4A O4D 1.536(16) . ?
S4A C1D4 1.666(16) . ?
S4A C2D4 1.683(17) . ?
C1D4 H1D4 0.9600 . ?
C1D4 H2D4 0.9600 . ?
C1D4 H3D4 0.9600 . ?
C2D4 H4D4 0.9600 . ?
C2D4 H5D4 0.9600 . ?
C2D4 H6D4 0.9600 . ?
O8W' H1W' 0.9924 . ?
O8W' H2W' 0.9938 . ?

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
O40 Na4 O46 141.2(3) . . ?
O40 Na4 O43 84.4(2) . . ?
O46 Na4 O43 83.7(2) . . ?
O40 Na4 O37 83.0(2) . . ?
O46 Na4 O37 83.6(2) . . ?
O43 Na4 O37 141.3(3) . . ?
O40 Na4 O47 146.2(3) . . ?
O46 Na4 O47 65.1(2) . . ?
O43 Na4 O47 126.0(3) . . ?
O37 Na4 O47 80.1(3) . . ?
O40 Na4 O38 78.5(3) . . ?
O46 Na4 O38 126.7(3) . . ?
O43 Na4 O38 146.7(3) . . ?
O37 Na4 O38 64.7(2) . . ?
O47 Na4 O38 67.8(3) . . ?
O40 Na4 O41 64.8(2) . . ?
O46 Na4 O41 147.7(3) . . ?
O43 Na4 O41 80.7(2) . . ?
O37 Na4 O41 125.2(3) . . ?
O47 Na4 O41 102.6(3) . . ?
O38 Na4 O41 66.2(3) . . ?
O40 Na4 O44 125.9(3) . . ?
O46 Na4 O44 80.7(2) . . ?
O43 Na4 O44 64.5(2) . . ?
O37 Na4 O44 147.6(3) . . ?
O47 Na4 O44 67.6(3) . . ?
O38 Na4 O44 103.4(3) . . ?
O41 Na4 O44 67.1(2) . . ?
O40 Na4 Ba2 109.02(19) . . ?
O46 Na4 Ba2 109.74(18) . . ?
O43 Na4 Ba2 108.54(19) . . ?
O37 Na4 Ba2 110.20(18) . . ?
O47 Na4 Ba2 51.88(18) . . ?
O38 Na4 Ba2 52.58(19) . . ?
O41 Na4 Ba2 50.71(17) . . ?
O44 Na4 Ba2 50.83(17) . . ?
C137 C138 C139 120.9(10) . . ?
C137 C138 H115 119.6 . . ?
C139 C138 H115 119.6 . . ?
O4W Ba1 O5W 73.1(2) . . ?
O4W Ba1 O20 72.0(2) . . ?
O5W Ba1 O20 88.2(3) . . ?
O4W Ba1 O8 68.7(2) . . ?
O5W Ba1 O8 89.5(3) . . ?
O20 Ba1 O8 139.4(2) . . ?
O4W Ba1 O1D 75.1(3) . . ?
O5W Ba1 O1D 148.2(3) . . ?
O20 Ba1 O1D 81.5(3) . . ?
O8 Ba1 O1D 79.5(3) . . ?
O4W Ba1 O23 124.0(2) . . ?
O5W Ba1 O23 68.7(2) . . ?
O20 Ba1 O23 67.5(2) . . ?
O8 Ba1 O23 146.6(2) . . ?
O1D Ba1 O23 131.9(3) . . ?
O4W Ba1 O11 129.8(3) . . ?
O5W Ba1 O11 125.0(2) . . ?
O20 Ba1 O11 142.4(2) . . ?
O8 Ba1 O11 65.6(2) . . ?
O1D Ba1 O11 77.3(3) . . ?
O23 Ba1 O11 105.7(2) . . ?
O4W Ba1 O2 120.6(2) . . ?
O5W Ba1 O2 65.8(2) . . ?
O20 Ba1 O2 142.6(2) . . ?
O8 Ba1 O2 70.03(18) . . ?
O1D Ba1 O2 134.4(3) . . ?
O23 Ba1 O2 77.80(19) . . ?
O11 Ba1 O2 59.8(2) . . ?
O4W Ba1 O14 133.3(2) . . ?
O5W Ba1 O14 127.1(2) . . ?
O20 Ba1 O14 67.9(2) . . ?
O8 Ba1 O14 139.1(2) . . ?
O1D Ba1 O14 76.3(3) . . ?
O23 Ba1 O14 58.6(2) . . ?
O11 Ba1 O14 77.2(2) . . ?
O2 Ba1 O14 105.80(19) . . ?
O4W Ba1 Na1 104.10(18) . . ?
O5W Ba1 Na1 92.1(2) . . ?
O20 Ba1 Na1 175.76(15) . . ?
O8 Ba1 Na1 36.38(15) . . ?
O1D Ba1 Na1 96.1(3) . . ?
O23 Ba1 Na1 116.54(16) . . ?
O11 Ba1 Na1 39.24(16) . . ?
O2 Ba1 Na1 40.69(13) . . ?
O14 Ba1 Na1 115.02(15) . . ?
O4W Ba1 Na2 108.37(18) . . ?
O5W Ba1 Na2 93.9(2) . . ?
O20 Ba1 Na2 36.76(15) . . ?
O8 Ba1 Na2 174.57(15) . . ?
O1D Ba1 Na2 95.4(3) . . ?
O23 Ba1 Na2 38.85(15) . . ?
O11 Ba1 Na2 115.30(17) . . ?
O2 Ba1 Na2 115.23(13) . . ?
O14 Ba1 Na2 39.74(15) . . ?
Na1 Ba1 Na2 147.35(7) . . ?
O4W Ba1 H2W5 90.7 . . ?
O5W Ba1 H2W5 19.2 . . ?
O20 Ba1 H2W5 86.1 . . ?
O8 Ba1 H2W5 103.6 . . ?
O1D Ba1 H2W5 163.4 . . ?
O23 Ba1 H2W5 50.4 . . ?
O11 Ba1 H2W5 119.0 . . ?
O2 Ba1 H2W5 60.4 . . ?
O14 Ba1 H2W5 109.1 . . ?
Na1 Ba1 H2W5 95.6 . . ?
Na2 Ba1 H2W5 80.8 . . ?
O4W Ba1 H1W4 17.5 . . ?
O5W Ba1 H1W4 79.1 . . ?
O20 Ba1 H1W4 88.3 . . ?
O8 Ba1 H1W4 51.6 . . ?
O1D Ba1 H1W4 70.6 . . ?
O23 Ba1 H1W4 139.6 . . ?
O11 Ba1 H1W4 112.7 . . ?
O2 Ba1 H1W4 111.0 . . ?
O14 Ba1 H1W4 141.7 . . ?
Na1 Ba1 H1W4 87.6 . . ?
Na2 Ba1 H1W4 125.0 . . ?
H2W5 Ba1 H1W4 98.2 . . ?
O4W Ba1 H2W4 20.1 . . ?
O5W Ba1 H2W4 85.8 . . ?
O20 Ba1 H2W4 55.7 . . ?
O8 Ba1 H2W4 83.8 . . ?
O1D Ba1 H2W4 63.6 . . ?
O23 Ba1 H2W4 117.9 . . ?
O11 Ba1 H2W4 134.1 . . ?
O2 Ba1 H2W4 140.6 . . ?
O14 Ba1 H2W4 113.1 . . ?
Na1 Ba1 H2W4 120.1 . . ?
Na2 Ba1 H2W4 92.3 . . ?
H2W5 Ba1 H2W4 100.3 . . ?
H1W4 Ba1 H2W4 33.3 . . ?
O32 Ba2 O41 85.3(2) . . ?
O32 Ba2 O44 132.0(2) . . ?
O41 Ba2 O44 65.8(2) . . ?
O32 Ba2 O26 97.4(2) . . ?
O41 Ba2 O26 161.5(2) . . ?
O44 Ba2 O26 99.8(2) . . ?
O32 Ba2 O35 64.7(2) . . ?
O41 Ba2 O35 131.7(3) . . ?
O44 Ba2 O35 160.6(3) . . ?
O26 Ba2 O35 64.7(3) . . ?
O32 Ba2 O29 63.7(2) . . ?
O41 Ba2 O29 101.3(2) . . ?
O44 Ba2 O29 84.5(2) . . ?
O26 Ba2 O29 64.3(2) . . ?
O35 Ba2 O29 98.0(2) . . ?
O32 Ba2 O47 161.1(2) . . ?
O41 Ba2 O47 96.7(2) . . ?
O44 Ba2 O47 64.6(2) . . ?
O26 Ba2 O47 86.6(2) . . ?
O35 Ba2 O47 101.2(2) . . ?
O29 Ba2 O47 133.4(2) . . ?
O32 Ba2 O38 102.3(2) . . ?
O41 Ba2 O38 63.0(2) . . ?
O44 Ba2 O38 97.6(2) . . ?
O26 Ba2 O38 133.3(3) . . ?
O35 Ba2 O38 86.4(3) . . ?
O29 Ba2 O38 160.8(2) . . ?
O47 Ba2 O38 62.8(2) . . ?
O32 Ba2 Na3 47.08(16) . . ?
O41 Ba2 Na3 129.35(17) . . ?
O44 Ba2 Na3 129.68(17) . . ?
O26 Ba2 Na3 50.32(19) . . ?
O35 Ba2 Na3 50.16(19) . . ?
O29 Ba2 Na3 47.86(15) . . ?
O47 Ba2 Na3 133.93(18) . . ?
O38 Ba2 Na3 132.66(18) . . ?
O32 Ba2 Na4 131.96(16) . . ?
O41 Ba2 Na4 49.34(16) . . ?
O44 Ba2 Na4 49.77(16) . . ?
O26 Ba2 Na4 130.64(19) . . ?
O35 Ba2 Na4 130.9(2) . . ?
O29 Ba2 Na4 131.11(16) . . ?
O47 Ba2 Na4 47.39(18) . . ?
O38 Ba2 Na4 47.85(18) . . ?
Na3 Ba2 Na4 178.58(9) . . ?
O20 Na2 O13 152.7(3) . . ?
O20 Na2 O19 69.8(2) . . ?
O13 Na2 O19 134.6(3) . . ?
O20 Na2 O22 118.0(3) . . ?
O13 Na2 O22 81.9(2) . . ?
O19 Na2 O22 83.6(2) . . ?
O20 Na2 O23 82.8(3) . . ?
O13 Na2 O23 89.2(3) . . ?
O19 Na2 O23 123.3(3) . . ?
O22 Na2 O23 66.8(2) . . ?
O20 Na2 O16 92.9(3) . . ?
O13 Na2 O16 81.0(2) . . ?
O19 Na2 O16 82.1(2) . . ?
O22 Na2 O16 138.5(2) . . ?
O23 Na2 O16 149.8(3) . . ?
O20 Na2 O14 83.2(3) . . ?
O13 Na2 O14 69.4(2) . . ?
O19 Na2 O14 146.2(3) . . ?
O22 Na2 O14 128.3(3) . . ?
O23 Na2 O14 70.6(3) . . ?
O16 Na2 O14 79.2(2) . . ?
O20 Na2 Ba1 45.90(18) . . ?
O13 Na2 Ba1 111.21(19) . . ?
O19 Na2 Ba1 114.16(18) . . ?
O22 Na2 Ba1 111.59(18) . . ?
O23 Na2 Ba1 47.79(18) . . ?
O16 Na2 Ba1 109.84(18) . . ?
O14 Na2 Ba1 48.98(17) . . ?
C143 O48 H118 109.5 . . ?
C125 O41 Na4 110.8(6) . . ?
C125 O41 Ba2 120.7(7) . . ?
Na4 O41 Ba2 79.9(2) . . ?
C86 O28 C88 112.1(7) . . ?
C86 O28 Na3 129.3(5) . . ?
C88 O28 Na3 118.6(5) . . ?
C104 O34 C106 112.2(7) . . ?
C104 O34 Na3 127.2(5) . . ?
C106 O34 Na3 120.5(5) . . ?
C101 C100 C105 123.0(11) . . ?
C101 C100 H82 118.5 . . ?
C105 C100 H82 118.5 . . ?
C11 C10 C15 122.3(11) . . ?
C11 C10 H9 118.8 . . ?
C15 C10 H9 118.8 . . ?
C95 O31 C97 111.7(7) . . ?
C95 O31 Na3 133.2(5) . . ?
C97 O31 Na3 115.0(5) . . ?
C71 O23 Na2 120.9(6) . . ?
C71 O23 Ba1 134.6(7) . . ?
Na2 O23 Ba1 93.4(2) . . ?
C59 O19 C61 110.2(7) . . ?
C59 O19 Na2 134.3(5) . . ?
C61 O19 Na2 115.4(5) . . ?
C49 C45 C42 110.4(8) . . ?
C49 C45 H38 109.6 . . ?
C42 C45 H38 109.6 . . ?
C49 C45 H37 109.6 . . ?
C42 C45 H37 109.6 . . ?
H38 C45 H37 108.1 . . ?
C121 C117 C114 109.2(8) . . ?
C121 C117 H95 109.8 . . ?
C114 C117 H95 109.8 . . ?
C121 C117 H96 109.8 . . ?
C114 C117 H96 109.8 . . ?
H95 C117 H96 108.3 . . ?
C125 O42 H102 109.5 . . ?
O5D S5 C2D5 107.3(13) . . ?
O5D S5 C1D5 106.0(12) . . ?
C2D5 S5 C1D5 100.5(13) . . ?
C8 O3 H6 109.5 . . ?
C140 O46 C142 113.2(7) . . ?
C140 O46 Na4 128.0(5) . . ?
C142 O46 Na4 118.8(5) . . ?
C77 O25 C79 111.8(7) . . ?
C77 O25 Na3 128.8(5) . . ?
C79 O25 Na3 119.3(6) . . ?
C110 C109 C114 120.9(9) . . ?
C110 C109 H89 119.6 . . ?
C114 C109 H89 119.6 . . ?
C113 O37 C115 111.3(7) . . ?
C113 O37 Na4 131.3(5) . . ?
C115 O37 Na4 117.4(5) . . ?
O43 C133 C134 112.5(8) . . ?
O43 C133 H108 109.1 . . ?
C134 C133 H108 109.1 . . ?
O43 C133 H109 109.1 . . ?
C134 C133 H109 109.1 . . ?
H108 C133 H109 107.8 . . ?
O22 C70 C71 108.8(8) . . ?
O22 C70 H57 109.9 . . ?
C71 C70 H57 109.9 . . ?
O22 C70 H58 109.9 . . ?
C71 C70 H58 109.9 . . ?
H57 C70 H58 108.3 . . ?
C1 C6 C5 118.4(11) . . ?
C1 C6 C9 120.4(11) . . ?
C5 C6 C9 121.0(9) . . ?
C8 O2 Na1 112.6(6) . . ?
C8 O2 Ba1 128.4(6) . . ?
Na1 O2 Ba1 90.7(2) . . ?
C132 C135 C139 110.1(8) . . ?
C132 C135 H112 109.6 . . ?
C139 C135 H112 109.6 . . ?
C132 C135 H111 109.6 . . ?
C139 C135 H111 109.6 . . ?
H112 C135 H111 108.2 . . ?
C74 C75 C76 120.1(11) . . ?
C74 C75 H63 119.9 . . ?
C76 C75 H63 119.9 . . ?
C98 O32 Na3 115.5(6) . . ?
C98 O32 Ba2 124.8(6) . . ?
Na3 O32 Ba2 81.8(2) . . ?
C128 C127 C132 120.8(10) . . ?
C128 C127 H105 119.6 . . ?
C132 C127 H105 119.6 . . ?
C110 C111 C112 120.4(9) . . ?
C110 C111 H91 119.8 . . ?
C112 C111 H91 119.8 . . ?
C122 O40 C124 110.7(6) . . ?
C122 O40 Na4 129.5(5) . . ?
C124 O40 Na4 119.8(5) . . ?
C134 O44 Na4 112.1(6) . . ?
C134 O44 Ba2 122.9(7) . . ?
Na4 O44 Ba2 79.4(2) . . ?
Ba1 O5W H1W5 164.1 . . ?
Ba1 O5W H2W5 92.3 . . ?
H1W5 O5W H2W5 97.6 . . ?
C78 C81 C85 108.9(8) . . ?
C78 C81 H66 109.9 . . ?
C85 C81 H66 109.9 . . ?
C78 C81 H67 109.9 . . ?
C85 C81 H67 109.9 . . ?
H66 C81 H67 108.3 . . ?
O19 C61 C62 111.6(8) . . ?
O19 C61 H51 109.3 . . ?
C62 C61 H51 109.3 . . ?
O19 C61 H50 109.3 . . ?
C62 C61 H50 109.3 . . ?
H51 C61 H50 108.0 . . ?
C80 O26 Na3 112.2(7) . . ?
C80 O26 Ba2 122.3(8) . . ?
Na3 O26 Ba2 78.6(2) . . ?
C32 C31 C30 117.3(11) . . ?
C32 C31 C27 121.2(10) . . ?
C30 C31 C27 121.3(10) . . ?
C130 C126 C123 109.8(8) . . ?
C130 C126 H103 109.7 . . ?
C123 C126 H103 109.7 . . ?
C130 C126 H104 109.7 . . ?
C123 C126 H104 109.7 . . ?
H103 C126 H104 108.2 . . ?
C119 C118 C123 120.7(10) . . ?
C119 C118 H97 119.7 . . ?
C123 C118 H97 119.7 . . ?
C140 C139 C138 117.5(9) . . ?
C140 C139 C135 121.8(8) . . ?
C138 C139 C135 120.5(9) . . ?
O40 C124 C125 111.7(8) . . ?
O40 C124 H101 109.3 . . ?
C125 C124 H101 109.3 . . ?
O40 C124 H100 109.3 . . ?
C125 C124 H100 109.3 . . ?
H101 C124 H100 107.9 . . ?
C20 C21 C22 118.8(10) . . ?
C20 C21 H19 120.6 . . ?
C22 C21 H19 120.6 . . ?
C5 O1 C7 111.3(7) . . ?
C5 O1 Na1 135.0(5) . . ?
C7 O1 Na1 113.7(6) . . ?
C128 C129 C130 122.0(11) . . ?
C128 C129 H107 119.0 . . ?
C130 C129 H107 119.0 . . ?
C44 O14 Na2 112.6(6) . . ?
C44 O14 Ba1 127.7(7) . . ?
Na2 O14 Ba1 91.3(2) . . ?
C74 C73 C78 120.1(11) . . ?
C74 C73 H61 119.9 . . ?
C78 C73 H61 119.9 . . ?
C29 C30 C31 121.3(11) . . ?
C29 C30 H26 119.4 . . ?
C31 C30 H26 119.4 . . ?
C62 O20 Na2 122.1(6) . . ?
C62 O20 Ba1 137.1(6) . . ?
Na2 O20 Ba1 97.3(2) . . ?
C116 O38 Na4 113.4(7) . . ?
C116 O38 Ba2 122.7(8) . . ?
Na4 O38 Ba2 79.6(2) . . ?
O46 C142 C143 109.3(8) . . ?
O46 C142 H117 109.8 . . ?
C143 C142 H117 109.8 . . ?
O46 C142 H116 109.8 . . ?
C143 C142 H116 109.8 . . ?
H117 C142 H116 108.3 . . ?
C134 O45 H110 109.5 . . ?
C118 C119 C120 120.9(10) . . ?
C118 C119 H98 119.5 . . ?
C120 C119 H98 119.5 . . ?
C83 C82 C87 121.7(10) . . ?
C83 C82 H68 119.2 . . ?
C87 C82 H68 119.2 . . ?
C116 O39 H94 109.5 . . ?
C92 C91 C96 122.4(11) . . ?
C92 C91 H75 118.8 . . ?
C96 C91 H75 118.8 . . ?
C58 C54 C51 111.1(8) . . ?
C58 C54 H46 109.4 . . ?
C51 C54 H46 109.4 . . ?
C58 C54 H45 109.4 . . ?
C51 C54 H45 109.4 . . ?
H46 C54 H45 108.0 . . ?
C51 C46 C47 122.1(11) . . ?
C51 C46 H39 119.0 . . ?
C47 C46 H39 119.0 . . ?
C107 O35 Na3 112.2(8) . . ?
C107 O35 Ba2 119.2(9) . . ?
Na3 O35 Ba2 78.5(2) . . ?
C67 C63 C60 109.7(9) . . ?
C67 C63 H52 109.7 . . ?
C60 C63 H52 109.7 . . ?
C67 C63 H53 109.7 . . ?
C60 C63 H53 109.7 . . ?
H52 C63 H53 108.2 . . ?
C23 O7 C25 113.1(7) . . ?
C23 O7 Na1 131.4(5) . . ?
C25 O7 Na1 115.5(5) . . ?
C26 O8 Na1 122.2(7) . . ?
C26 O8 Ba1 135.4(6) . . ?
Na1 O8 Ba1 97.5(3) . . ?
C137 C136 C141 120.4(10) . . ?
C137 C136 H113 119.8 . . ?
C141 C136 H113 119.8 . . ?
C32 O10 C34 111.0(8) . . ?
C32 O10 Na1 131.9(6) . . ?
C34 O10 Na1 117.0(7) . . ?
C89 O29 Na3 116.0(7) . . ?
C89 O29 Ba2 129.9(7) . . ?
Na3 O29 Ba2 80.2(2) . . ?
C13 C12 C11 121.1(11) . . ?
C13 C12 H11 119.4 . . ?
C11 C12 H11 119.4 . . ?
C76 C108 C105 113.0(8) . . ?
C76 C108 H87 109.0 . . ?
C105 C108 H87 109.0 . . ?
C76 C108 H88 109.0 . . ?
C105 C108 H88 109.0 . . ?
H87 C108 H88 107.8 . . ?
C68 O22 C70 109.8(7) . . ?
C68 O22 Na2 131.4(5) . . ?
C70 O22 Na2 118.7(5) . . ?
C103 C99 C96 110.3(8) . . ?
C103 C99 H80 109.6 . . ?
C96 C99 H80 109.6 . . ?
C103 C99 H81 109.6 . . ?
C96 C99 H81 109.6 . . ?
H80 C99 H81 108.1 . . ?
C131 O43 C133 111.7(7) . . ?
C131 O43 Na4 130.3(5) . . ?
C133 O43 Na4 117.9(5) . . ?
C114 C113 C112 122.4(8) . . ?
C114 C113 O37 118.7(8) . . ?
C112 C113 O37 118.8(8) . . ?
C20 C19 C24 120.8(10) . . ?
C20 C19 H17 119.6 . . ?
C24 C19 H17 119.6 . . ?
C73 C74 C75 121.7(11) . . ?
C73 C74 H62 119.2 . . ?
C75 C74 H62 119.2 . . ?
C37 C38 C39 119.0(11) . . ?
C37 C38 H32 120.5 . . ?
C39 C38 H32 120.5 . . ?
C19 C20 C21 121.2(10) . . ?
C19 C20 H18 119.4 . . ?
C21 C20 H18 119.4 . . ?
C2 C3 C4 122.3(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C82 C83 C84 120.0(10) . . ?
C82 C83 H69 120.0 . . ?
C84 C83 H69 120.0 . . ?
C66 C65 C64 120.3(10) . . ?
C66 C65 H55 119.8 . . ?
C64 C65 H55 119.8 . . ?
O1 C7 C8 112.4(8) . . ?
O1 C7 H4 109.1 . . ?
C8 C7 H4 109.1 . . ?
O1 C7 H5 109.1 . . ?
C8 C7 H5 109.1 . . ?
H4 C7 H5 107.9 . . ?
O44 C134 O45 127.0(10) . . ?
O44 C134 C133 122.1(9) . . ?
O45 C134 C133 110.9(9) . . ?
C113 C114 C109 117.5(9) . . ?
C113 C114 C117 122.2(8) . . ?
C109 C114 C117 120.1(9) . . ?
C30 C29 C28 122.1(12) . . ?
C30 C29 H25 119.0 . . ?
C28 C29 H25 119.0 . . ?
C129 C130 C131 116.4(10) . . ?
C129 C130 C126 120.1(9) . . ?
C131 C130 C126 123.5(9) . . ?
C47 C48 C49 120.9(11) . . ?
C47 C48 H41 119.6 . . ?
C49 C48 H41 119.6 . . ?
C109 C110 C111 121.2(9) . . ?
C109 C110 H90 119.4 . . ?
C111 C110 H90 119.4 . . ?
C100 C101 C102 118.5(10) . . ?
C100 C101 H83 120.8 . . ?
C102 C101 H83 120.8 . . ?
C93 C94 C95 117.0(10) . . ?
C93 C94 C90 121.4(10) . . ?
C95 C94 C90 121.6(9) . . ?
C29 C28 C33 119.3(12) . . ?
C29 C28 H24 120.4 . . ?
C33 C28 H24 120.4 . . ?
C50 O16 C52 113.3(7) . . ?
C50 O16 Na2 130.7(5) . . ?
C52 O16 Na2 114.2(6) . . ?
C119 C120 C121 120.1(9) . . ?
C119 C120 H99 119.9 . . ?
C121 C120 H99 119.9 . . ?
C92 C93 C94 122.0(11) . . ?
C92 C93 H77 119.0 . . ?
C94 C93 H77 119.0 . . ?
C10 C11 C12 119.8(11) . . ?
C10 C11 H10 120.1 . . ?
C12 C11 H10 120.1 . . ?
O34 C106 C107 110.0(9) . . ?
O34 C106 H86 109.7 . . ?
C107 C106 H86 109.7 . . ?
O34 C106 H85 109.7 . . ?
C107 C106 H85 109.7 . . ?
H86 C106 H85 108.2 . . ?
C48 C47 C46 119.7(10) . . ?
C48 C47 H40 120.2 . . ?
C46 C47 H40 120.2 . . ?
C53 O18 H44 109.5 . . ?
C127 C128 C129 120.2(10) . . ?
C127 C128 H106 119.9 . . ?
C129 C128 H106 119.9 . . ?
C40 C39 C38 121.0(11) . . ?
C40 C39 H33 119.5 . . ?
C38 C39 H33 119.5 . . ?
O47 C143 O48 126.3(11) . . ?
O47 C143 C142 121.4(10) . . ?
O48 C143 C142 112.3(11) . . ?
O1 C5 C6 118.6(9) . . ?
O1 C5 C4 119.0(10) . . ?
C6 C5 C4 122.4(10) . . ?
C6 C1 C2 119.5(13) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C60 C55 C56 121.9(11) . . ?
C60 C55 H47 119.1 . . ?
C56 C55 H47 119.0 . . ?
C56 C57 C58 122.1(11) . . ?
C56 C57 H49 119.0 . . ?
C58 C57 H49 119.0 . . ?
O16 C52 C53 116.1(10) . . ?
O16 C52 H42 108.3 . . ?
C53 C52 H42 108.3 . . ?
O16 C52 H43 108.3 . . ?
C53 C52 H43 108.3 . . ?
H42 C52 H43 107.4 . . ?
O8 C26 O9 125.4(10) . . ?
O8 C26 C25 120.1(9) . . ?
O9 C26 C25 114.5(9) . . ?
C122 C123 C118 118.7(9) . . ?
C122 C123 C126 121.9(9) . . ?
C118 C123 C126 119.4(9) . . ?
C13 C9 C6 111.1(8) . . ?
C13 C9 H7 109.4 . . ?
C6 C9 H7 109.4 . . ?
C13 C9 H8 109.4 . . ?
C6 C9 H8 109.4 . . ?
H7 C9 H8 108.0 . . ?
C104 C105 C100 116.3(10) . . ?
C104 C105 C108 123.7(9) . . ?
C100 C105 C108 119.9(10) . . ?
C69 C64 C65 119.4(11) . . ?
C69 C64 H54 120.3 . . ?
C65 C64 H54 120.3 . . ?
C87 C90 C94 113.3(8) . . ?
C87 C90 H74 108.9 . . ?
C94 C90 H74 108.9 . . ?
C87 C90 H73 108.9 . . ?
C94 C90 H73 108.9 . . ?
H74 C90 H73 107.7 . . ?
O28 C88 C89 112.3(8) . . ?
O28 C88 H72 109.1 . . ?
C89 C88 H72 109.1 . . ?
O28 C88 H71 109.1 . . ?
C89 C88 H71 109.1 . . ?
H72 C88 H71 107.9 . . ?
C4 C36 C33 111.0(9) . . ?
C4 C36 H29 109.4 . . ?
C33 C36 H29 109.4 . . ?
C4 C36 H30 109.4 . . ?
C33 C36 H30 109.4 . . ?
H29 C36 H30 108.0 . . ?
C49 C50 C51 123.0(9) . . ?
C49 C50 O16 118.0(8) . . ?
C51 C50 O16 119.0(8) . . ?
C91 C92 C93 119.7(10) . . ?
C91 C92 H76 120.2 . . ?
C93 C92 H76 120.2 . . ?
O2 C8 O3 125.6(9) . . ?
O2 C8 C7 123.3(8) . . ?
O3 C8 C7 110.9(8) . . ?
C12 C13 C14 117.2(10) . . ?
C12 C13 C9 120.3(10) . . ?
C14 C13 C9 122.4(9) . . ?
C120 C121 C122 118.1(9) . . ?
C120 C121 C117 119.3(9) . . ?
C122 C121 C117 122.6(8) . . ?
C31 C32 O10 119.4(10) . . ?
C31 C32 C33 122.5(10) . . ?
O10 C32 C33 118.1(9) . . ?
C77 C78 C73 118.0(10) . . ?
C77 C78 C81 121.6(9) . . ?
C73 C78 C81 120.3(10) . . ?
O35 C107 O36 127.2(12) . . ?
O35 C107 C106 121.6(11) . . ?
O36 C107 C106 111.2(11) . . ?
C41 O13 C43 111.2(7) . . ?
C41 O13 Na2 135.7(5) . . ?
C43 O13 Na2 113.1(6) . . ?
C46 C51 C50 116.3(10) . . ?
C46 C51 C54 119.5(10) . . ?
C50 C51 C54 124.1(9) . . ?
O31 C97 C98 110.3(8) . . ?
O31 C97 H79 109.6 . . ?
C98 C97 H79 109.6 . . ?
O31 C97 H78 109.6 . . ?
C98 C97 H78 109.6 . . ?
H79 C97 H78 108.1 . . ?
C139 C140 O46 119.5(8) . . ?
C139 C140 C141 122.2(8) . . ?
O46 C140 C141 118.3(9) . . ?
C15 C14 C13 122.9(9) . . ?
C15 C14 O4 118.6(8) . . ?
C13 C14 O4 118.5(8) . . ?
O38 C116 O39 124.8(11) . . ?
O38 C116 C115 123.9(10) . . ?
O39 C116 C115 111.3(10) . . ?
O7 C23 C22 118.7(9) . . ?
O7 C23 C24 119.9(9) . . ?
C22 C23 C24 121.4(9) . . ?
C35 O11 Na1 119.5(7) . . ?
C35 O11 Ba1 137.5(9) . . ?
Na1 O11 Ba1 92.6(3) . . ?
C127 C132 C131 117.2(10) . . ?
C127 C132 C135 121.2(9) . . ?
C131 C132 C135 121.4(9) . . ?
C69 C68 C67 123.0(9) . . ?
C69 C68 O22 118.4(8) . . ?
C67 C68 O22 118.6(9) . . ?
C138 C137 C136 121.6(9) . . ?
C138 C137 H114 119.2 . . ?
C136 C137 H114 119.2 . . ?
C68 C69 C64 118.5(10) . . ?
C68 C69 C72 123.1(8) . . ?
C64 C69 C72 118.3(10) . . ?
C105 C104 C103 123.5(9) . . ?
C105 C104 O34 117.1(9) . . ?
C103 C104 O34 119.3(9) . . ?
C16 O4 C14 114.8(7) . . ?
C16 O4 Na1 113.5(5) . . ?
C14 O4 Na1 129.6(5) . . ?
O32 C98 O33 126.2(9) . . ?
O32 C98 C97 121.7(9) . . ?
O33 C98 C97 112.0(9) . . ?
S1 O1D Ba1 127.5(9) . . ?
O37 C115 C116 110.3(8) . . ?
O37 C115 H93 109.6 . . ?
C116 C115 H93 109.6 . . ?
O37 C115 H92 109.6 . . ?
C116 C115 H92 109.6 . . ?
H93 C115 H92 108.1 . . ?
O41 C125 O42 125.5(9) . . ?
O41 C125 C124 121.3(9) . . ?
O42 C125 C124 113.1(9) . . ?
C59 C60 C55 117.3(10) . . ?
C59 C60 C63 123.3(9) . . ?
C55 C60 C63 119.3(10) . . ?
C23 C22 C21 118.9(9) . . ?
C23 C22 C18 122.3(9) . . ?
C21 C22 C18 118.6(9) . . ?
C140 C141 C136 117.3(9) . . ?
C140 C141 C144 122.1(8) . . ?
C136 C141 C144 120.4(9) . . ?
O7 C25 C26 112.0(8) . . ?
O7 C25 H20 109.2 . . ?
C26 C25 H20 109.2 . . ?
O7 C25 H21 109.2 . . ?
C26 C25 H21 109.2 . . ?
H20 C25 H21 107.9 . . ?
C83 C84 C85 121.0(10) . . ?
C83 C84 H70 119.5 . . ?
C85 C84 H70 119.5 . . ?
C104 C103 C102 117.2(10) . . ?
C104 C103 C99 122.0(9) . . ?
C102 C103 C99 120.6(10) . . ?
C91 C96 C95 117.0(10) . . ?
C91 C96 C99 123.3(10) . . ?
C95 C96 C99 119.5(9) . . ?
O29 C89 O30 125.1(10) . . ?
O29 C89 C88 121.1(10) . . ?
O30 C89 C88 113.7(9) . . ?
C50 C49 C48 117.4(10) . . ?
C50 C49 C45 123.0(9) . . ?
C48 C49 C45 119.6(10) . . ?
C42 C41 C40 123.1(9) . . ?
C42 C41 O13 118.3(9) . . ?
C40 C41 O13 118.6(9) . . ?
C86 C87 C82 117.6(10) . . ?
C86 C87 C90 122.7(9) . . ?
C82 C87 C90 119.7(10) . . ?
C60 C59 C58 123.3(9) . . ?
C60 C59 O19 118.7(8) . . ?
C58 C59 O19 118.0(8) . . ?
C38 C37 C42 121.2(12) . . ?
C38 C37 H31 119.4 . . ?
C42 C37 H31 119.4 . . ?
C141 C144 C112 110.7(8) . . ?
C141 C144 H120 109.5 . . ?
C112 C144 H120 109.5 . . ?
C141 C144 H119 109.5 . . ?
C112 C144 H119 109.5 . . ?
H120 C144 H119 108.1 . . ?
C87 C86 C85 122.0(9) . . ?
C87 C86 O28 118.5(9) . . ?
C85 C86 O28 119.5(9) . . ?
Ba1 O4W H1W4 86.1 . . ?
Ba1 O4W H2W4 86.9 . . ?
H1W4 O4W H2W4 124.5 . . ?
O11 C35 O12 125.6(11) . . ?
O11 C35 C34 122.8(11) . . ?
O12 C35 C34 111.6(10) . . ?
C66 C67 C68 115.9(10) . . ?
C66 C67 C63 122.0(9) . . ?
C68 C67 C63 122.1(9) . . ?
C19 C24 C23 118.7(10) . . ?
C19 C24 C27 119.3(10) . . ?
C23 C24 C27 122.0(9) . . ?
C28 C33 C32 116.9(10) . . ?
C28 C33 C36 121.6(11) . . ?
C32 C33 C36 121.2(9) . . ?
C15 C18 C22 111.5(8) . . ?
C15 C18 H16 109.3 . . ?
C22 C18 H16 109.3 . . ?
C15 C18 H15 109.3 . . ?
C22 C18 H15 109.3 . . ?
H16 C18 H15 108.0 . . ?
C40 C72 C69 110.4(8) . . ?
C40 C72 H59 109.6 . . ?
C69 C72 H59 109.6 . . ?
C40 C72 H60 109.6 . . ?
C69 C72 H60 109.6 . . ?
H59 C72 H60 108.1 . . ?
C84 C85 C86 117.6(10) . . ?
C84 C85 C81 120.3(10) . . ?
C86 C85 C81 121.8(9) . . ?
C5 C4 C3 116.2(12) . . ?
C5 C4 C36 122.4(11) . . ?
C3 C4 C36 121.3(11) . . ?
O20 C62 O21 126.6(10) . . ?
O20 C62 C61 120.1(9) . . ?
O21 C62 C61 113.3(9) . . ?
O23 C71 O24 126.7(9) . . ?
O23 C71 C70 122.0(9) . . ?
O24 C71 C70 111.3(9) . . ?
C76 C77 O25 118.9(9) . . ?
C76 C77 C78 122.4(9) . . ?
O25 C77 C78 118.6(9) . . ?
C123 C122 O40 119.0(8) . . ?
C123 C122 C121 121.1(9) . . ?
O40 C122 C121 119.9(8) . . ?
C111 C112 C113 117.3(9) . . ?
C111 C112 C144 121.3(8) . . ?
C113 C112 C144 121.2(8) . . ?
C14 C15 C10 116.0(10) . . ?
C14 C15 C18 123.7(9) . . ?
C10 C15 C18 120.0(10) . . ?
O31 C95 C96 119.2(9) . . ?
O31 C95 C94 119.0(9) . . ?
C96 C95 C94 121.7(9) . . ?
O43 C131 C130 119.5(8) . . ?
O43 C131 C132 117.4(8) . . ?
C130 C131 C132 123.0(9) . . ?
C101 C102 C103 121.3(11) . . ?
C101 C102 H84 119.4 . . ?
C103 C102 H84 119.4 . . ?
C77 C76 C75 117.1(10) . . ?
C77 C76 C108 123.6(9) . . ?
C75 C76 C108 119.1(10) . . ?
O4 C16 C17 116.7(8) . . ?
O4 C16 H13 108.1 . . ?
C17 C16 H13 108.1 . . ?
O4 C16 H12 108.1 . . ?
C17 C16 H12 108.1 . . ?
H13 C16 H12 107.3 . . ?
C41 C40 C39 117.8(10) . . ?
C41 C40 C72 123.3(9) . . ?
C39 C40 C72 118.7(10) . . ?
O25 C79 C80 113.0(8) . . ?
O25 C79 H65 109.0 . . ?
C80 C79 H65 109.0 . . ?
O25 C79 H64 109.0 . . ?
C80 C79 H64 109.0 . . ?
H65 C79 H64 107.8 . . ?
C143 O47 Na4 115.5(7) . . ?
C143 O47 Ba2 124.0(7) . . ?
Na4 O47 Ba2 80.7(2) . . ?
C59 C58 C57 116.9(10) . . ?
C59 C58 C54 122.4(9) . . ?
C57 C58 C54 120.7(10) . . ?
C41 C42 C37 117.8(10) . . ?
C41 C42 C45 121.8(9) . . ?
C37 C42 C45 120.3(10) . . ?
O8 Na1 O1 154.4(3) . . ?
O8 Na1 O7 68.8(2) . . ?
O1 Na1 O7 135.8(3) . . ?
O8 Na1 O11 80.8(3) . . ?
O1 Na1 O11 87.3(3) . . ?
O7 Na1 O11 122.7(3) . . ?
O8 Na1 O10 113.5(3) . . ?
O1 Na1 O10 81.7(3) . . ?
O7 Na1 O10 82.4(3) . . ?
O11 Na1 O10 66.6(3) . . ?
O8 Na1 O4 95.3(3) . . ?
O1 Na1 O4 83.6(3) . . ?
O7 Na1 O4 82.3(2) . . ?
O11 Na1 O4 149.9(3) . . ?
O10 Na1 O4 139.5(3) . . ?
O8 Na1 O2 85.3(3) . . ?
O1 Na1 O2 69.3(2) . . ?
O7 Na1 O2 146.4(3) . . ?
O11 Na1 O2 70.9(3) . . ?
O10 Na1 O2 129.0(3) . . ?
O4 Na1 O2 79.0(2) . . ?
O8 Na1 Ba1 46.15(18) . . ?
O1 Na1 Ba1 109.99(19) . . ?
O7 Na1 Ba1 114.23(19) . . ?
O11 Na1 Ba1 48.1(2) . . ?
O10 Na1 Ba1 111.6(2) . . ?
O4 Na1 Ba1 108.95(19) . . ?
O2 Na1 Ba1 48.64(16) . . ?
C44 O15 H36 109.5 . . ?
C17 O6 H14 109.5 . . ?
O5 C17 O6 123.9(11) . . ?
O5 C17 C16 125.0(10) . . ?
O6 C17 C16 111.1(9) . . ?
C31 C27 C24 108.2(9) . . ?
C31 C27 H22 110.1 . . ?
C24 C27 H22 110.1 . . ?
C31 C27 H23 110.1 . . ?
C24 C27 H23 110.1 . . ?
H22 C27 H23 108.4 . . ?
O14 C44 O15 126.3(10) . . ?
O14 C44 C43 123.2(10) . . ?
O15 C44 C43 110.5(10) . . ?
O13 C43 C44 112.7(9) . . ?
O13 C43 H34 109.0 . . ?
C44 C43 H34 109.0 . . ?
O13 C43 H35 109.0 . . ?
C44 C43 H35 109.0 . . ?
H34 C43 H35 107.8 . . ?
O10 C34 C35 109.7(10) . . ?
O10 C34 H27 109.7 . . ?
C35 C34 H27 109.7 . . ?
O10 C34 H28 109.7 . . ?
C35 C34 H28 109.7 . . ?
H27 C34 H28 108.2 . . ?
C57 C56 C55 118.3(11) . . ?
C57 C56 H48 120.8 . . ?
C55 C56 H48 120.8 . . ?
C65 C66 C67 122.6(10) . . ?
C65 C66 H56 118.7 . . ?
C67 C66 H56 118.7 . . ?
O25 Na3 O31 141.1(3) . . ?
O25 Na3 O34 85.3(3) . . ?
O31 Na3 O34 83.9(3) . . ?
O25 Na3 O28 84.4(3) . . ?
O31 Na3 O28 81.1(2) . . ?
O34 Na3 O28 141.3(3) . . ?
O25 Na3 O32 146.0(3) . . ?
O31 Na3 O32 66.5(2) . . ?
O34 Na3 O32 78.0(3) . . ?
O28 Na3 O32 126.4(3) . . ?
O25 Na3 O29 124.2(3) . . ?
O31 Na3 O29 81.3(3) . . ?
O34 Na3 O29 146.1(3) . . ?
O28 Na3 O29 65.5(2) . . ?
O32 Na3 O29 68.2(2) . . ?
O25 Na3 O35 78.6(3) . . ?
O31 Na3 O35 127.8(3) . . ?
O34 Na3 O35 63.5(3) . . ?
O28 Na3 O35 148.6(3) . . ?
O32 Na3 O35 67.5(3) . . ?
O29 Na3 O35 103.2(3) . . ?
O25 Na3 O26 63.8(2) . . ?
O31 Na3 O26 148.0(3) . . ?
O34 Na3 O26 124.4(3) . . ?
O28 Na3 O26 83.2(3) . . ?
O32 Na3 O26 102.2(3) . . ?
O29 Na3 O26 66.8(3) . . ?
O35 Na3 O26 65.7(3) . . ?
O25 Na3 Ba2 108.19(19) . . ?
O31 Na3 Ba2 110.74(19) . . ?
O34 Na3 Ba2 107.0(2) . . ?
O28 Na3 Ba2 111.67(19) . . ?
O32 Na3 Ba2 51.15(17) . . ?
O29 Na3 Ba2 51.90(17) . . ?
O35 Na3 Ba2 51.30(19) . . ?
O26 Na3 Ba2 51.03(18) . . ?
O17 C53 O18 125.1(15) . . ?
O17 C53 C52 123.9(13) . . ?
O18 C53 C52 110.8(14) . . ?
C3 C2 C1 121.1(13) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O3D S3 C2D3 113.3(11) . . ?
O3D S3 C1D3 107.6(11) . . ?
C2D3 S3 C1D3 95.1(14) . . ?
S5 C1D5 H2D5 109.5 . . ?
S5 C1D5 H1D5 109.5 . . ?
H2D5 C1D5 H1D5 109.5 . . ?
S5 C1D5 H3D5 109.5 . . ?
H2D5 C1D5 H3D5 109.5 . . ?
H1D5 C1D5 H3D5 109.5 . . ?
S5 C2D5 H6D5 109.5 . . ?
S5 C2D5 H4D5 109.5 . . ?
H6D5 C2D5 H4D5 109.5 . . ?
S5 C2D5 H5D5 109.5 . . ?
H6D5 C2D5 H5D5 109.5 . . ?
H4D5 C2D5 H5D5 109.5 . . ?
S3 C1D3 H1D3 109.5 . . ?
S3 C1D3 H2D3 109.5 . . ?
H1D3 C1D3 H2D3 109.5 . . ?
S3 C1D3 H3D3 109.5 . . ?
H1D3 C1D3 H3D3 109.5 . . ?
H2D3 C1D3 H3D3 109.5 . . ?
S1 C2D1 H6D1 109.5 . . ?
S1 C2D1 H5D1 109.5 . . ?
H6D1 C2D1 H5D1 109.5 . . ?
S1 C2D1 H4D1 109.5 . . ?
H6D1 C2D1 H4D1 109.5 . . ?
H5D1 C2D1 H4D1 109.5 . . ?
O2D S2 C1D2 94.6(14) . . ?
O2D S2 C2D2 108.3(12) . . ?
C1D2 S2 C2D2 94.8(8) . . ?
S2 C2D2 H4D2 109.5 . . ?
S2 C2D2 H5D2 109.5 . . ?
H4D2 C2D2 H5D2 109.5 . . ?
S2 C2D2 H6D2 109.5 . . ?
H4D2 C2D2 H6D2 109.5 . . ?
H5D2 C2D2 H6D2 109.5 . . ?
H1W1 O1W H2W1 113.5 . . ?
H1W2 O2W H2W2 112.6 . . ?
H1W3 O3W H2W3 95.9 . . ?
H1W6 O6W H2W6 112.2 . . ?
S2 C1D2 H1D2 109.4 . . ?
S2 C1D2 H2D2 109.5 . . ?
H1D2 C1D2 H2D2 109.5 . . ?
S2 C1D2 H3D2 109.5 . . ?
H1D2 C1D2 H3D2 109.5 . . ?
H2D2 C1D2 H3D2 109.5 . . ?
O1D S1 C1D1 110.1(12) . . ?
O1D S1 C2D1 109.4(13) . . ?
C1D1 S1 C2D1 99.0(11) . . ?
S1 C1D1 H2D1 109.5 . . ?
S1 C1D1 H1D1 109.5 . . ?
H2D1 C1D1 H1D1 109.5 . . ?
S1 C1D1 H3D1 109.5 . . ?
H2D1 C1D1 H3D1 109.5 . . ?
H1D1 C1D1 H3D1 109.5 . . ?
S3 C2D3 H4D3 109.5 . . ?
S3 C2D3 H5D3 109.5 . . ?
H4D3 C2D3 H5D3 109.5 . . ?
S3 C2D3 H6D3 109.5 . . ?
H4D3 C2D3 H6D3 109.5 . . ?
H5D3 C2D3 H6D3 109.5 . . ?
O26 C80 O27 124.5(12) . . ?
O26 C80 C79 120.3(10) . . ?
O27 C80 C79 115.2(10) . . ?
H1W7 O7W H2W7 107.0 . . ?
H1W8 O8W H2W8 104.9 . . ?
O4D S4A C1D4 102.0(17) . . ?
O4D S4A C2D4 105.7(15) . . ?
C1D4 S4A C2D4 106.7(14) . . ?
S4A C1D4 H1D4 109.5 . . ?
S4A C1D4 H2D4 109.5 . . ?
H1D4 C1D4 H2D4 109.5 . . ?
S4A C1D4 H3D4 109.5 . . ?
H1D4 C1D4 H3D4 109.5 . . ?
H2D4 C1D4 H3D4 109.5 . . ?
S4A C2D4 H4D4 109.5 . . ?
S4A C2D4 H5D4 109.5 . . ?
H4D4 C2D4 H5D4 109.5 . . ?
S4A C2D4 H6D4 109.5 . . ?
H4D4 C2D4 H6D4 109.5 . . ?
H5D4 C2D4 H6D4 109.5 . . ?
H1W' O8W' H2W' 113.7 . . ?

_refine_diff_density_max         2.979
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.153

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT220_compd_3             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       7.4 Ratio 
RESPONSE: This error message is related to non-solvent carbon equivalent
 isotropic displacement parameters,  because of the already
 expected larger Ueq of the coordinated DMSO molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_compd_4
_database_code_depnum_ccdc_archive 'CCDC 1876681'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;

_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H62 Cl2 Cu Na2 O24, 2(C2 H6 O S)'
_chemical_formula_sum            'C76 H74 Cl2 Cu Na2 O26 S2'
_chemical_formula_weight         1647.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_H-M_alt        'P 42 b c'
_space_group_name_Hall           'P 4c -2ab'

_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'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   21.229(6)
_cell_length_b                   21.229(6)
_cell_length_c                   16.471(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7423(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21928
_cell_measurement_theta_min      2.145
_cell_measurement_theta_max      25.060

_exptl_crystal_description       Plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.974
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21928
_diffrn_reflns_av_unetI/netI     0.3759
_diffrn_reflns_av_R_equivalents  0.4413
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_full        25.060
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6596
_reflns_number_gt                2378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.930

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

Refined as a 2-component inversion twin found with ROTAX (Cooper et al., J Appl
 Crystallogr 35 (2002) 168-74).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²] 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   0.12(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6356
_refine_ls_number_parameters     449
_refine_ls_number_restraints     559
_refine_ls_R_factor_all          0.3014
_refine_ls_R_factor_gt           0.1164
_refine_ls_wR_factor_ref         0.2995
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_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
Na1 Na 0.5345(4) 0.1485(4) 0.4922(5) 0.0273(18) Uani 1 1 d . U . . .
S1 S 0.3131(5) 0.5363(5) 0.4414(7) 0.115(4) Uani 1 1 d D U . . .
O1 O 0.6311(6) 0.1703(6) 0.4178(7) 0.025(3) Uani 1 1 d . U . . .
O4 O 0.4865(6) 0.2174(5) 0.3824(9) 0.025(3) Uani 1 1 d . U . . .
O8 O 0.3700(6) 0.0912(6) 0.6252(9) 0.030(4) Uani 1 1 d . U . . .
H8O H 0.378280 0.053539 0.628338 0.045 Uiso 1 1 calc R U . . .
O9 O 0.4738(7) 0.1014(7) 0.6072(10) 0.041(3) Uani 1 1 d . U . . .
O10 O 0.6024(6) 0.1803(6) 0.6067(7) 0.025(3) Uani 1 1 d . U . . .
O7 O 0.4616(6) 0.2239(6) 0.5726(8) 0.025(3) Uani 1 1 d . U . . .
O5 O 0.3857(7) 0.0964(6) 0.3100(8) 0.033(4) Uani 1 1 d . U . . .
H5O H 0.374790 0.062932 0.330400 0.050 Uiso 1 1 calc R U . . .
O11 O 0.6083(6) 0.0205(6) 0.6741(8) 0.029(4) Uani 1 1 d . U . . .
H11O H 0.572045 0.010772 0.685895 0.044 Uiso 1 1 calc R U . . .
O3 O 0.5618(7) 0.0679(6) 0.3804(10) 0.039(3) Uani 1 1 d . U . . .
O2 O 0.6481(7) 0.0100(7) 0.3560(9) 0.045(5) Uani 1 1 d . U . . .
O12 O 0.6047(9) 0.0631(7) 0.5493(9) 0.053(4) Uani 1 1 d . U . . .
O6 O 0.4372(8) 0.1082(9) 0.4252(11) 0.063(4) Uani 1 1 d . U . . .
C26 C 0.4207(11) 0.1223(10) 0.6111(12) 0.028(2) Uani 1 1 d . U . . .
C32 C 0.6314(9) 0.2346(9) 0.6361(14) 0.025(2) Uani 1 1 d . U . . .
C16 C 0.4435(10) 0.1873(9) 0.3263(12) 0.025(5) Uani 1 1 d . U . . .
H16A H 0.464518 0.180639 0.274725 0.030 Uiso 1 1 calc R U . . .
H16B H 0.407546 0.214575 0.316936 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4612(9) 0.2892(10) 0.5890(13) 0.025(2) Uani 1 1 d . U . . .
C14 C 0.4956(10) 0.2800(9) 0.3617(12) 0.025(2) Uani 1 1 d . U . . .
C13 C 0.5450(10) 0.2935(9) 0.3089(12) 0.022(4) Uani 1 1 d . U . . .
C22 C 0.4312(10) 0.3295(10) 0.5386(12) 0.024(4) Uani 1 1 d . U . . .
C17 C 0.4214(11) 0.1258(10) 0.3589(13) 0.028(2) Uani 1 1 d . U . . .
C7 C 0.6640(9) 0.1150(8) 0.3897(14) 0.025(4) Uani 1 1 d . U . . .
H7A H 0.695521 0.103247 0.429518 0.030 Uiso 1 1 calc R U . . .
H7B H 0.685614 0.124935 0.339455 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6212(10) 0.0602(10) 0.3756(14) 0.028(2) Uani 1 1 d . U . . .
C11 C 0.5078(12) 0.4006(10) 0.3103(13) 0.039(6) Uani 1 1 d . U . . .
H11 H 0.510561 0.441402 0.290062 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6022(10) 0.2730(10) 0.6900(12) 0.028(5) Uani 1 1 d . U . . .
C33 C 0.6918(10) 0.2485(10) 0.6061(12) 0.029(5) Uani 1 1 d . U . . .
C9 C 0.5948(10) 0.2478(11) 0.2821(12) 0.032(2) Uani 1 1 d . U . . .
H9A H 0.604323 0.254349 0.225090 0.038 Uiso 1 1 calc R U . . .
H9B H 0.579699 0.204976 0.288778 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5510(12) 0.3575(11) 0.2845(14) 0.041(6) Uani 1 1 d . U . . .
H12 H 0.584162 0.369857 0.251214 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6546(10) 0.2579(10) 0.3336(13) 0.027(4) Uani 1 1 d . U . . .
C24 C 0.4938(10) 0.3079(10) 0.6591(12) 0.028(5) Uani 1 1 d . U . . .
C35 C 0.6075(9) 0.0657(10) 0.6226(15) 0.028(2) Uani 1 1 d . U . . .
C20 C 0.4580(11) 0.4161(10) 0.6284(16) 0.040(5) Uani 1 1 d . U . . .
H20 H 0.456357 0.458556 0.642065 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6964(11) 0.3072(10) 0.3136(16) 0.041(6) Uani 1 1 d . U . . .
H1 H 0.689251 0.330629 0.266808 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7227(11) 0.2996(10) 0.6383(19) 0.054(7) Uani 1 1 d . U . . .
H28 H 0.762867 0.309631 0.619824 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7468(12) 0.3212(11) 0.3608(16) 0.047(6) Uani 1 1 d . U . . .
H2 H 0.775085 0.352295 0.345006 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6080(11) 0.1292(10) 0.6647(13) 0.037(5) Uani 1 1 d . U . . .
H34A H 0.573302 0.131237 0.702936 0.044 Uiso 1 1 calc R U . . .
H34B H 0.646934 0.133839 0.695002 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6354(13) 0.3230(13) 0.7214(15) 0.050(6) Uani 1 1 d . U . . .
H30 H 0.616150 0.348436 0.760128 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7554(11) 0.2896(11) 0.4307(17) 0.048(6) Uani 1 1 d . U . . .
H3 H 0.789066 0.300251 0.463984 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6949(12) 0.3364(14) 0.6981(17) 0.067(8) Uani 1 1 d . U . . .
H29 H 0.716785 0.369645 0.721619 0.080 Uiso 1 1 calc R U . . .
C1D C 0.3737(16) 0.5773(16) 0.494(2) 0.113(11) Uani 1 1 d . U . . .
H1D1 H 0.358766 0.618332 0.509548 0.169 Uiso 1 1 calc R U . . .
H1D2 H 0.385128 0.554139 0.542098 0.169 Uiso 1 1 calc R U . . .
H1D3 H 0.409823 0.581598 0.459676 0.169 Uiso 1 1 calc R U . . .
C25 C 0.4092(9) 0.1924(9) 0.6042(14) 0.032(5) Uani 1 1 d . U . . .
H25A H 0.373177 0.199782 0.569220 0.039 Uiso 1 1 calc R U . . .
H25B H 0.399438 0.209313 0.657409 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4299(11) 0.3943(10) 0.5585(13) 0.033(5) Uani 1 1 d . U . . .
H21 H 0.409723 0.422463 0.523979 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5320(10) 0.2661(11) 0.7115(13) 0.032(2) Uani 1 1 d . U . . .
H27A H 0.518980 0.222743 0.703879 0.038 Uiso 1 1 calc R U . . .
H27B H 0.525471 0.277158 0.768001 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4547(9) 0.3258(9) 0.3909(12) 0.021(4) Uani 1 1 d . U . . .
C18 C 0.4073(10) 0.3081(11) 0.4535(13) 0.032(2) Uani 1 1 d . U . . .
H18A H 0.400952 0.262904 0.453153 0.038 Uiso 1 1 calc R U . . .
H18B H 0.367388 0.328298 0.441574 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6676(10) 0.2251(10) 0.4025(13) 0.025(2) Uani 1 1 d . U . . .
C10 C 0.4614(10) 0.3873(9) 0.3633(13) 0.033(5) Uani 1 1 d . U . . .
H10 H 0.434361 0.418810 0.381299 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4886(10) 0.3734(10) 0.6775(15) 0.037(5) Uani 1 1 d . U . . .
H19 H 0.506872 0.388027 0.725257 0.045 Uiso 1 1 calc R U . . .
C2D C 0.2622(19) 0.5329(17) 0.520(3) 0.147(16) Uani 1 1 d . U . . .
H2D1 H 0.247776 0.574635 0.533068 0.221 Uiso 1 1 calc R U . . .
H2D2 H 0.226924 0.506991 0.505943 0.221 Uiso 1 1 calc R U . . .
H2D3 H 0.283135 0.515298 0.566735 0.221 Uiso 1 1 calc R U . . .
C36 C 0.7237(10) 0.2080(10) 0.5409(12) 0.032(2) Uani 1 1 d . U . . .
H36A H 0.704800 0.166386 0.539847 0.038 Uiso 1 1 calc R U . . .
H36B H 0.768143 0.203351 0.553234 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.500000 0.000000 0.2676(13) 0.190(10) Uani 1 2 d S TU P . .
Cu1 Cu 0.500000 0.000000 0.3803(3) 0.0269(8) Uani 1 2 d S TU P . .
C4 C 0.7152(10) 0.2414(10) 0.4542(13) 0.028(5) Uani 1 1 d . U . . .
Cl1 Cl 0.500000 0.000000 0.5015(11) 0.122(5) Uani 1 2 d S TU P . .
O1D O 0.338(3) 0.472(2) 0.418(2) 0.125(13) Uani 0.7 1 d . U P A 1
O1D' O 0.344(8) 0.473(4) 0.455(7) 0.15(3) Uani 0.3 1 d D U P A 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
Na1 O1 2.433(15) . ?
Na1 O10 2.469(15) . ?
Na1 O6 2.493(18) . ?
Na1 O9 2.500(16) . ?
Na1 O12 2.530(18) . ?
Na1 O4 2.539(16) . ?
Na1 O3 2.580(18) . ?
Na1 O7 2.590(16) . ?
Na1 Cl1 3.239(8) . ?
S1 O1D 1.50(3) . ?
S1 O1D' 1.51(3) . ?
S1 C2D 1.69(4) . ?
S1 C1D 1.78(3) . ?
O1 C5 1.42(2) . ?
O1 C7 1.44(2) . ?
O4 C14 1.39(2) . ?
O4 C16 1.45(2) . ?
O8 C26 1.28(2) . ?
O9 C26 1.21(2) . ?
O10 C32 1.39(2) . ?
O10 C34 1.45(2) . ?
O7 C25 1.40(2) . ?
O7 C23 1.41(2) . ?
O5 C17 1.27(3) . ?
O11 C35 1.28(2) . ?
O3 C8 1.27(2) . ?
O3 Cu1 1.950(12) . ?
O2 C8 1.25(2) . ?
O12 C35 1.21(2) . ?
O6 C17 1.20(2) . ?
C26 C25 1.51(3) . ?
C32 C31 1.36(3) . ?
C32 C33 1.40(3) . ?
C16 C17 1.49(3) . ?
C23 C22 1.35(3) . ?
C23 C24 1.40(3) . ?
C14 C15 1.39(2) . ?
C14 C13 1.39(3) . ?
C13 C12 1.42(3) . ?
C13 C9 1.50(3) . ?
C22 C21 1.41(3) . ?
C22 C18 1.56(3) . ?
C7 C8 1.49(3) . ?
C11 C10 1.35(3) . ?
C11 C12 1.36(3) . ?
C31 C30 1.37(3) . ?
C31 C27 1.54(3) . ?
C33 C28 1.37(3) . ?
C33 C36 1.53(3) . ?
C9 C6 1.54(3) . ?
C6 C5 1.36(3) . ?
C6 C1 1.41(3) . ?
C24 C19 1.43(3) . ?
C24 C27 1.48(3) . ?
C35 C34 1.52(3) . ?
C20 C21 1.38(3) . ?
C20 C19 1.38(3) . ?
C1 C2 1.35(3) . ?
C28 C29 1.39(3) . ?
C2 C3 1.34(3) . ?
C30 C29 1.35(3) . ?
C3 C4 1.39(3) . ?
C15 C10 1.39(3) . ?
C15 C18 1.49(3) . ?
C5 C4 1.37(3) . ?
C36 C4 1.60(3) . ?
Cl2 Cu1 1.86(2) . ?
Cu1 Cl1 1.996(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O10 80.8(5) . . ?
O1 Na1 O6 122.8(6) . . ?
O10 Na1 O6 156.4(6) . . ?
O1 Na1 O9 153.1(6) . . ?
O10 Na1 O9 80.3(5) . . ?
O6 Na1 O9 76.8(6) . . ?
O1 Na1 O12 80.0(6) . . ?
O10 Na1 O12 64.4(5) . . ?
O6 Na1 O12 114.1(7) . . ?
O9 Na1 O12 74.6(5) . . ?
O1 Na1 O4 82.6(5) . . ?
O10 Na1 O4 128.3(5) . . ?
O6 Na1 O4 63.2(5) . . ?
O9 Na1 O4 124.3(5) . . ?
O12 Na1 O4 156.2(6) . . ?
O1 Na1 O3 65.0(5) . . ?
O10 Na1 O3 126.5(6) . . ?
O6 Na1 O3 69.1(6) . . ?
O9 Na1 O3 113.1(6) . . ?
O12 Na1 O3 70.0(5) . . ?
O4 Na1 O3 87.9(5) . . ?
O1 Na1 O7 130.0(5) . . ?
O10 Na1 O7 77.8(5) . . ?
O6 Na1 O7 86.8(6) . . ?
O9 Na1 O7 63.4(5) . . ?
O12 Na1 O7 127.2(5) . . ?
O4 Na1 O7 76.6(5) . . ?
O3 Na1 O7 155.4(6) . . ?
O1 Na1 Cl1 113.5(4) . . ?
O10 Na1 Cl1 111.3(5) . . ?
O6 Na1 Cl1 60.0(5) . . ?
O9 Na1 Cl1 57.2(5) . . ?
O12 Na1 Cl1 54.4(5) . . ?
O4 Na1 Cl1 120.2(5) . . ?
O3 Na1 Cl1 55.9(5) . . ?
O7 Na1 Cl1 116.3(4) . . ?
O1D S1 C2D 112(3) . . ?
O1D' S1 C2D 98(6) . . ?
O1D S1 C1D 108(3) . . ?
O1D' S1 C1D 93(6) . . ?
C2D S1 C1D 96.1(17) . . ?
C5 O1 C7 110.2(14) . . ?
C5 O1 Na1 134.8(11) . . ?
C7 O1 Na1 114.5(11) . . ?
C14 O4 C16 110.8(15) . . ?
C14 O4 Na1 132.2(11) . . ?
C16 O4 Na1 116.9(10) . . ?
C26 O9 Na1 111.8(13) . . ?
C32 O10 C34 110.7(15) . . ?
C32 O10 Na1 138.6(12) . . ?
C34 O10 Na1 110.2(11) . . ?
C25 O7 C23 113.1(15) . . ?
C25 O7 Na1 111.7(11) . . ?
C23 O7 Na1 135.1(11) . . ?
C8 O3 Cu1 124.8(14) . . ?
C8 O3 Na1 110.6(13) . . ?
Cu1 O3 Na1 109.8(7) . . ?
C35 O12 Na1 111.5(14) . . ?
C17 O6 Na1 121.8(16) . . ?
O9 C26 O8 127(2) . . ?
O9 C26 C25 120(2) . . ?
O8 C26 C25 112.6(19) . . ?
C31 C32 O10 121.5(18) . . ?
C31 C32 C33 121.5(19) . . ?
O10 C32 C33 117.0(18) . . ?
O4 C16 C17 110.8(17) . . ?
C22 C23 C24 124(2) . . ?
C22 C23 O7 120.4(19) . . ?
C24 C23 O7 115.5(19) . . ?
O4 C14 C15 119.9(18) . . ?
O4 C14 C13 117.1(18) . . ?
C15 C14 C13 122.9(19) . . ?
C14 C13 C12 116.1(19) . . ?
C14 C13 C9 125.6(19) . . ?
C12 C13 C9 118(2) . . ?
C23 C22 C21 119(2) . . ?
C23 C22 C18 121.5(19) . . ?
C21 C22 C18 119(2) . . ?
O6 C17 O5 126(2) . . ?
O6 C17 C16 121(2) . . ?
O5 C17 C16 113.0(19) . . ?
O1 C7 C8 112.9(17) . . ?
O2 C8 O3 125.2(19) . . ?
O2 C8 C7 115.2(18) . . ?
O3 C8 C7 119.5(19) . . ?
C10 C11 C12 124(2) . . ?
C32 C31 C30 118(2) . . ?
C32 C31 C27 123(2) . . ?
C30 C31 C27 119(2) . . ?
C28 C33 C32 118(2) . . ?
C28 C33 C36 120(2) . . ?
C32 C33 C36 122.1(19) . . ?
C13 C9 C6 109.1(17) . . ?
C11 C12 C13 120(2) . . ?
C5 C6 C1 117(2) . . ?
C5 C6 C9 123.7(19) . . ?
C1 C6 C9 120(2) . . ?
C23 C24 C19 114(2) . . ?
C23 C24 C27 125.6(19) . . ?
C19 C24 C27 120(2) . . ?
O12 C35 O11 129(2) . . ?
O12 C35 C34 120(2) . . ?
O11 C35 C34 111.3(19) . . ?
C21 C20 C19 118(2) . . ?
C2 C1 C6 122(2) . . ?
C33 C28 C29 121(2) . . ?
C3 C2 C1 119(2) . . ?
O10 C34 C35 111.2(18) . . ?
C29 C30 C31 122(2) . . ?
C2 C3 C4 122(2) . . ?
C30 C29 C28 119(2) . . ?
O7 C25 C26 111.7(17) . . ?
C20 C21 C22 121(2) . . ?
C24 C27 C31 109.9(18) . . ?
C10 C15 C14 118.7(19) . . ?
C10 C15 C18 122.1(19) . . ?
C14 C15 C18 119.1(18) . . ?
C15 C18 C22 109.3(17) . . ?
C6 C5 C4 123(2) . . ?
C6 C5 O1 117.2(18) . . ?
C4 C5 O1 119.9(18) . . ?
C11 C10 C15 119(2) . . ?
C20 C19 C24 124(2) . . ?
C33 C36 C4 109.0(16) . . ?
Cl2 Cu1 O3 90.0(5) . 4_655 ?
Cl2 Cu1 O3 90.0(5) . . ?
O3 Cu1 O3 179.9(11) 4_655 . ?
Cl2 Cu1 Cl1 180.0 . . ?
O3 Cu1 Cl1 90.0(5) 4_655 . ?
O3 Cu1 Cl1 90.0(5) . . ?
C5 C4 C3 118(2) . . ?
C5 C4 C36 121.7(19) . . ?
C3 C4 C36 120(2) . . ?
Cu1 Cl1 Na1 87.3(4) . 4_655 ?
Cu1 Cl1 Na1 87.3(4) . . ?
Na1 Cl1 Na1 174.6(7) 4_655 . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.115




_vrf_RINTA01_compd_4             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This error message appears because the twinned crystal is also very
 weakly
 diffracting
 (Ratio Observed / Unique Reflections is only 36%). In this way, a large amount
 of almost null reflections not being systematic absence are merged to estimate
 Rint, yielding a bad statistic figure of merit.
;
_vrf_PLAT020_compd_4             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.441 Report
RESPONSE: This error message appears because the twinned crystal is also very
 weakly
 diffracting
 (Ratio Observed / Unique Reflections is only 36%). In this way, a large amount
 of almost null reflections not being systematic absence are merged to estimate
 Rint, yielding a bad statistic figure of merit.
;
_vrf_PLAT026_compd_4             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: This has resulted in almost all other alerts for this structure and
 it had occurred because the twinned crystal is also very weakly diffracting
 besides
 loosing
 quickly solvent when away from mother solution, leading to decrease of
 long-range order.
;
_vrf_PLAT242_compd_4             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: This error message appears because of slight static disorder around
 copper coordination sphere, which is probably due to the fact that crystal
 looses solvent away from mother solution resulting in decrease of long-range
 order. Furthermore, one coordinated chloride ion accepts two hydrogen bonds
 from a neighboring calix[4]tube, pulling it out of the coordination sphere
 towards the two hydrogen bonding donor carboxyl groups. However, it was not
 possible a split-atom refinement on the basis of poor quality data from the
 very weakly diffracting twinned crystal (Ratio Observed / Unique Reflections is
 only
 36%). High correlation between ADPs and SOFs as well as unstable refinements
 were observed when attempting the classical split-atom approach to these
 disordered moieties. Therefore, copper ion had lower ADPs compared to chloride
 and oxygen atoms coordinated to it.
;
_vrf_PLAT341_compd_4             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03111 Ang.  
RESPONSE: This error message appears because of the low amount of observed
 refelctions (Ratio Observed / Unique Reflections is only 36%). In this way, a
 large amount of unobserved reflections in practice are being used in the
 refinement, resulting in low precision on atom positions.
;



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_compd_1
_database_code_depnum_ccdc_archive 'CCDC 2000511'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C144 H124 Na4 O50 Zn2, 2(C72 H61 Na3 O24), 2(C2 H6 O S), 4(H2 O) [+ solvent]'
_chemical_formula_sum            'C292 H266 Na10 O104 S2 Zn2 [+ solvent]'
_chemical_formula_weight         5863.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Na Na 0.1353 0.1239 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6326(2)
_cell_length_b                   21.6788(4)
_cell_length_c                   24.9354(4)
_cell_angle_alpha                79.0166(10)
_cell_angle_beta                 81.3602(10)
_cell_angle_gamma                86.7297(10)
_cell_volume                     7673.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            250232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.593
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker PHOTON II CPA'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23077
_reflns_number_total             29083
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker AXS Inc. (2018) APEX3 (Version 2018.9)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.320
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         30390
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1884P)²+17.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3093
_refine_ls_wR_factor_ref         0.3322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C13A-C137 = C137-C13B
 1.5 with sigma of 0.005
 O33B-C70B
 1.25 with sigma of 0.005
 O34B-C70B
 1.25 with sigma of 0.005
 O54B-C1A
 1.25 with sigma of 0.005
 C62A-C61A
 1.5 with sigma of 0.005
 O33A-C70A = O34A-C70A
 1.25 with sigma of 0.005
 C34-O10B
 1.3 with sigma of 0.02
 Na2-O21B
 2.49 with sigma of 0.02
 O41B-C104 = O41A-C104 = O22A-C62A = O22B-C62B = O21A-C62A = O21B-C62B
 1.25 with sigma of 0.005
 O15-C61A = O15-C61B
 1.43 with sigma of 0.005
3. Restrained planarity
 O54B, O55B, C1A, C143
 with sigma of 0.1
 O21A, O22A, C61A, C62A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C70B) = Uanis(C70A)
Uanis(O33A) = Uanis(O33B) = Uanis(O34A) = Uanis(O34B)
Uanis(O41A) = Uanis(O41B)
Uanis(O7) = Uanis(O47A)
Uanis(O29B) = Uanis(O29A)
Uanis(O22B) = Uanis(O22A)
Uanis(C61B) = Uanis(C61A)
Uanis(O21A) = Uanis(O21B)
Uanis(C62B) = Uanis(C62A)
5. Rigid body (RIGU) restrains
 C109, C110, C111, C112, C113, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O54A)=Sof(H54A)=Sof(O55A)=Sof(H14C)=Sof(H14D)=Sof(C144)=1-FVAR(1)
 Sof(O54B)=Sof(H54B)=Sof(O55B)=Sof(C1A)=Sof(H14E)=Sof(H14F)=FVAR(1)
 Fixed Sof: O10A(0.53) H10O(0.53) O10B(0.47) H10P(0.47) O21A(0.3) O21B(0.7)
 O22A(0.3) O22B(0.7) C61A(0.3) H61A(0.3) H61B(0.3) C61B(0.7) H61C(0.7)
 H61D(0.7) C62A(0.3) C62B(0.7) S1(0.8) S15(0.2) H1SD(0.5) H1SE(0.5) H1SF(0.5)
 H1SA(0.5) H1SB(0.5) H1SC(0.5) H2SD(0.5) H2SE(0.5) H2SF(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) O29A(0.4) O29B(0.6) O30A(0.4) H30A(0.4) O30B(0.6)
 H30B(0.6) O33A(0.5) O33B(0.5) O34A(0.5) O34B(0.5) O41A(0.2) O41B(0.8)
 O46A(0.5) H46A(0.5) O46B(0.5) H46B(0.5) O47A(0.5) O47B(0.5) C1B(0.4) C13A(0.5)
 C13B(0.5) C70A(0.5) C70B(0.5) H10C(0.6) H10D(0.6) H10E(0.4) H10F(0.4)
 C102(0.6) H10K(0.5) H10L(0.5) H10M(0.5) H10N(0.5) H13C(0.5) H13D(0.5)
 H13E(0.5) H13F(0.5) O3S(0.6) H3SA(0.6) H3SB(0.6) O2S(0.4) H2SG(0.4) H2SH(0.4)
7.a Riding coordinates:
 O1W(H1WA,H1WB)
7.b Free rotating group:
 O4S(H4SA,H4SB), O3S(H3SA,H3SB), O2S(H2SG,H2SH)
7.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14G,H14H), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C43(H43A,H43B), C50(H50A,H50B),
  C61A(H61A,H61B), C61B(H61C,H61D), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,
 H67B), C71(H71A,H71B), C153(H15A,H15B), C79(H79A,H79B), C86(H86A,H86B),
 C93(H93A,H93B), C100(H10A,H10B), C101(H10C,H10D), C101(H10E,H10F), C103(H10G,
 H10H), C105(H10I,H10J), C107(H10K,H10L), C107(H10M,H10N), C115(H11A,H11B),
 C122(H12A,H12B), C129(H12C,H12D), C136(H13A,H13B), C137(H13C,H13D), C137(H13E,
 H13F), C139(H13G,H13H), C141(H14A,H14B), C143(H14C,H14D), C143(H14E,H14F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12E), C13(H13), C18(H18), C19(H19),
 C20(H20A), C25(H25), C26(H26), C27(H27), C39(H39), C40(H40), C41(H41),
 C47(H47), C48(H48), C49(H49), C54(H54), C55(H55), C56(H56), C57(H57), C63(H63),
  C145(H145), C75(H75), C76(H76), C77(H77), C83(H83), C84(H84), C85(H85),
 C90(H90), C91(H91), C92(H92), C97(H97), C98(H98), C99(H99), C111(H111),
 C112(H112), C113(H113), C119(H119), C120(H120), C121(H121), C126(H126),
 C127(H127), C128(H128), C133(H133), C134(H134), C135(H135)
7.e Tetrahedral OH refined with riding coordinates:
 O8(H8), O10A(H10O), O10B(H10P), O30A(H30A), O30B(H30B), O46A(H46A),
 O46B(H46B), O52(H52), O54A(H54A), O54B(H54B), O50(H50)
7.f Idealised Me refined as rotating group:
 C1S(H1SD,H1SE,H1SF), C1S(H1SA,H1SB,H1SC), C2S(H2SD,H2SE,H2SF), C2S(H2SA,H2SB,
 H2SC)
7.g Idealised tetrahedral OH refined as rotating group:
 O12(H12), O20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.00099(5) 0.36359(3) 1.01350(3) 0.0555(2) Uani 1 1 d . . . . .
Na1 Na 0.80158(14) 0.24015(9) 1.08419(8) 0.0489(5) Uani 1 1 d . . . . .
Na2 Na 0.92105(15) 0.44835(9) 0.83966(8) 0.0495(5) Uani 1 1 d D . . . .
O1 O 0.9085(2) 0.18390(14) 1.14107(13) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.6935(2) 0.22799(14) 1.17249(13) 0.0430(7) Uani 1 1 d . . . . .
O3 O 0.6589(2) 0.20599(16) 1.05642(13) 0.0453(8) Uani 1 1 d . . . . .
O4 O 0.8722(2) 0.16573(16) 1.02395(12) 0.0470(8) Uani 1 1 d . . . . .
O5 O 0.9522(2) 0.28817(16) 1.06636(16) 0.0515(8) Uani 1 1 d . . . . .
O6 O 1.0922(3) 0.29120(19) 1.08820(17) 0.0610(10) Uani 1 1 d . . . . .
O7 O 0.7496(3) 0.3391(2) 1.11526(19) 0.0721(11) Uani 1 1 d . . . . .
O8 O 0.6528(4) 0.39082(19) 1.1703(2) 0.0742(12) Uani 1 1 d . . . . .
H8 H 0.626731 0.411747 1.144622 0.111 Uiso 1 1 calc R U . . .
O9 O 0.7608(3) 0.3076(2) 1.00644(17) 0.0655(11) Uani 1 1 d . . . . .
O10A O 0.6580(6) 0.3448(4) 0.9520(4) 0.068(2) Uani 0.53 1 d . . P A 1
H10O H 0.695420 0.374123 0.941603 0.102 Uiso 0.53 1 calc R U P A 1
O10B O 0.6189(8) 0.3559(6) 0.9790(6) 0.100(5) Uani 0.47 1 d D . P A 2
H10P H 0.643912 0.379373 0.950402 0.151 Uiso 0.47 1 calc R U P A 2
O11 O 1.0656(4) 0.1860(3) 0.9919(2) 0.0950(18) Uani 1 1 d . . . . .
O12 O 1.0397(4) 0.2195(3) 0.90405(18) 0.0796(14) Uani 1 1 d . . . . .
H12 H 1.027508 0.258250 0.896240 0.119 Uiso 1 1 calc R U . . .
O13 O 1.0816(2) 0.41868(14) 0.81049(13) 0.0405(7) Uani 1 1 d . . . . .
O14 O 0.8931(2) 0.37404(14) 0.78372(14) 0.0450(8) Uani 1 1 d . . . . .
O15 O 0.8074(2) 0.51022(16) 0.79595(15) 0.0518(9) Uani 1 1 d D . . . .
O16 O 0.9913(2) 0.55251(15) 0.82573(14) 0.0451(8) Uani 1 1 d . . . . .
O17 O 0.9765(3) 0.3706(2) 0.90400(18) 0.0722(12) Uani 1 1 d . . . . .
O18 O 1.0967(3) 0.3552(2) 0.95023(15) 0.0619(10) Uani 1 1 d . . . . .
O19 O 0.7217(3) 0.3142(2) 0.79607(18) 0.0678(12) Uani 1 1 d . . . . .
O20 O 0.7599(3) 0.25011(16) 0.87081(14) 0.0494(8) Uani 1 1 d . . . . .
H20 H 0.704498 0.239774 0.874660 0.074 Uiso 1 1 calc R U . . .
O21A O 0.763(2) 0.430(2) 0.884(3) 0.102(4) Uani 0.3 1 d D . P B 2
O21B O 0.7656(10) 0.4144(7) 0.8837(13) 0.102(4) Uani 0.7 1 d D . P B 1
O22A O 0.6106(13) 0.4764(14) 0.9026(9) 0.111(3) Uani 0.3 1 d D . P B 2
O22B O 0.6529(5) 0.4629(6) 0.9182(4) 0.111(3) Uani 0.7 1 d D . P B 1
O23 O 0.9413(3) 0.56424(18) 0.96748(16) 0.0608(10) Uani 1 1 d . . . . .
O24 O 0.8992(3) 0.49769(19) 0.91853(17) 0.0633(10) Uani 1 1 d . . . . .
O1W O 0.8727(3) 0.40307(18) 1.00480(16) 0.0608(10) Uani 1 1 d . . . . .
H1WA H 0.872154 0.442253 0.974266 0.091 Uiso 1 1 d R U . . .
H1WB H 0.830544 0.368993 1.001036 0.091 Uiso 1 1 d R U . . .
C1 C 0.9118(3) 0.12350(19) 1.17290(18) 0.0340(9) Uani 1 1 d . . . . .
C2 C 0.8691(3) 0.1129(2) 1.22734(18) 0.0362(9) Uani 1 1 d . . . . .
C3 C 0.8825(3) 0.0543(2) 1.26000(19) 0.0420(10) Uani 1 1 d . . . . .
H3 H 0.854684 0.046122 1.297502 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9360(3) 0.0078(2) 1.2382(2) 0.0415(10) Uani 1 1 d . . . . .
H4 H 0.947370 -0.031284 1.261248 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9729(3) 0.0182(2) 1.1832(2) 0.0419(10) Uani 1 1 d . . . . .
H5 H 1.007593 -0.014645 1.168382 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9603(3) 0.0759(2) 1.14890(18) 0.0371(9) Uani 1 1 d . . . . .
C7 C 0.8050(4) 0.1616(2) 1.25177(19) 0.0434(10) Uani 1 1 d . . . . .
H7A H 0.815268 0.161217 1.290188 0.052 Uiso 1 1 calc R U . . .
H7B H 0.818152 0.204089 1.229928 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7053(3) 0.1457(2) 1.25081(18) 0.0412(10) Uani 1 1 d . . . . .
C9 C 0.6557(3) 0.1754(2) 1.20903(19) 0.0415(11) Uani 1 1 d . . . . .
C10 C 0.5690(3) 0.1558(2) 1.2036(2) 0.0441(11) Uani 1 1 d . . . . .
C11 C 0.5297(4) 0.1076(2) 1.2443(2) 0.0490(12) Uani 1 1 d . . . . .
H11 H 0.470503 0.093628 1.241681 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5736(4) 0.0797(2) 1.2880(2) 0.0509(13) Uani 1 1 d . . . . .
H12E H 0.543772 0.048244 1.316006 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6618(4) 0.0977(2) 1.29100(19) 0.0460(11) Uani 1 1 d . . . . .
H13 H 0.693274 0.077364 1.320504 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5214(3) 0.1830(2) 1.1542(2) 0.0486(12) Uani 1 1 d . . . . .
H14G H 0.545486 0.225060 1.137282 0.058 Uiso 1 1 calc R U . . .
H14H H 0.454100 0.187741 1.166130 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5385(3) 0.1399(3) 1.1125(2) 0.0487(12) Uani 1 1 d . . . . .
C16 C 0.6097(3) 0.1512(3) 1.0663(2) 0.0471(11) Uani 1 1 d . . . . .
C17 C 0.6302(4) 0.1080(3) 1.0306(2) 0.0498(12) Uani 1 1 d . . . . .
C18 C 0.5764(4) 0.0575(3) 1.0380(2) 0.0626(15) Uani 1 1 d . . . . .
H18 H 0.588086 0.029295 1.012726 0.075 Uiso 1 1 calc R U . . .
C19 C 0.5044(4) 0.0458(3) 1.0815(3) 0.0680(17) Uani 1 1 d . . . . .
H19 H 0.467787 0.009877 1.085913 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4867(4) 0.0863(3) 1.1177(3) 0.0621(15) Uani 1 1 d . . . . .
H20A H 0.437618 0.077834 1.147489 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7161(4) 0.1170(3) 0.9862(2) 0.0539(13) Uani 1 1 d . . . . .
H21A H 0.702493 0.104770 0.952024 0.065 Uiso 1 1 calc R U . . .
H21B H 0.732803 0.161811 0.977463 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7960(4) 0.0768(3) 1.00737(18) 0.0486(12) Uani 1 1 d . . . . .
C23 C 0.8656(3) 0.1004(2) 1.02875(18) 0.0446(11) Uani 1 1 d . . . . .
C24 C 0.9285(3) 0.0609(2) 1.05747(18) 0.0436(11) Uani 1 1 d . . . . .
C25 C 0.9251(4) -0.0039(2) 1.0593(2) 0.0464(11) Uani 1 1 d . . . . .
H25 H 0.967896 -0.031393 1.077832 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8611(4) -0.0286(3) 1.0347(2) 0.0526(13) Uani 1 1 d . . . . .
H26 H 0.861893 -0.072490 1.035010 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7951(4) 0.0108(3) 1.00942(19) 0.0507(12) Uani 1 1 d . . . . .
H27 H 0.749550 -0.006399 0.993578 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9954(3) 0.0850(2) 1.0874(2) 0.0463(11) Uani 1 1 d . . . . .
H28A H 1.004578 0.130307 1.072581 0.056 Uiso 1 1 calc R U . . .
H28B H 1.055796 0.062566 1.081483 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9928(5) 0.2159(3) 1.1431(2) 0.0599(15) Uani 1 1 d . . . . .
H29A H 1.045367 0.185023 1.143845 0.072 Uiso 1 1 calc R U . . .
H29B H 0.985854 0.232956 1.177687 0.072 Uiso 1 1 calc R U . . .
C30 C 1.0141(4) 0.2679(2) 1.0954(2) 0.0477(11) Uani 1 1 d . . . . .
C31 C 0.6620(4) 0.2831(2) 1.1946(3) 0.0576(14) Uani 1 1 d . . . . .
H31A H 0.687005 0.281933 1.229518 0.069 Uiso 1 1 calc R U . . .
H31B H 0.593665 0.283701 1.202807 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6921(4) 0.3406(2) 1.1550(2) 0.0520(12) Uani 1 1 d . . . . .
C33 C 0.6160(4) 0.2550(3) 1.0194(2) 0.0605(15) Uani 1 1 d . . . . .
H33A H 0.559195 0.271482 1.039546 0.073 Uiso 1 1 calc R U . . .
H33B H 0.598313 0.237407 0.988727 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6816(6) 0.3076(3) 0.9965(3) 0.080(2) Uani 1 1 d D . . . .
C35 C 0.9090(4) 0.1983(3) 0.9691(2) 0.0553(13) Uani 1 1 d . . . . .
H35A H 0.884750 0.242253 0.964510 0.066 Uiso 1 1 calc R U . . .
H35B H 0.885259 0.178270 0.941640 0.066 Uiso 1 1 calc R U . . .
C36 C 1.0118(5) 0.1991(3) 0.9565(2) 0.0622(15) Uani 1 1 d . . . . .
C37 C 1.1386(3) 0.4311(2) 0.76014(19) 0.0403(10) Uani 1 1 d . . . . .
C38 C 1.1418(4) 0.3892(2) 0.7235(2) 0.0474(11) Uani 1 1 d . . . . .
C39 C 1.2023(5) 0.4013(3) 0.6743(2) 0.0605(15) Uani 1 1 d . . . . .
H39 H 1.205846 0.372889 0.649337 0.073 Uiso 1 1 calc R U . . .
C40 C 1.2570(5) 0.4528(3) 0.6606(2) 0.0629(16) Uani 1 1 d . . . . .
H40 H 1.298492 0.459569 0.627001 0.076 Uiso 1 1 calc R U . . .
C41 C 1.2507(4) 0.4952(3) 0.6968(2) 0.0562(13) Uani 1 1 d . . . . .
H41 H 1.287188 0.531621 0.687004 0.067 Uiso 1 1 calc R U . . .
C42 C 1.1922(3) 0.4853(2) 0.7469(2) 0.0422(10) Uani 1 1 d . . . . .
C43 C 1.0753(4) 0.3349(2) 0.7355(2) 0.0552(13) Uani 1 1 d . . . . .
H43A H 1.108003 0.296878 0.724877 0.066 Uiso 1 1 calc R U . . .
H43B H 1.052024 0.325378 0.775496 0.066 Uiso 1 1 calc R U . . .
C44 C 0.9951(5) 0.3531(2) 0.7031(2) 0.0553(14) Uani 1 1 d . . . . .
C45 C 0.9105(4) 0.3767(2) 0.7266(2) 0.0506(13) Uani 1 1 d . . . . .
C46 C 0.8459(5) 0.4069(2) 0.6943(2) 0.0599(16) Uani 1 1 d . . . . .
C47 C 0.8663(7) 0.4062(3) 0.6367(3) 0.081(2) Uani 1 1 d . . . . .
H47 H 0.823051 0.426188 0.613682 0.097 Uiso 1 1 calc R U . . .
C48 C 0.9416(7) 0.3794(3) 0.6132(3) 0.085(3) Uani 1 1 d . . . . .
H48 H 0.949472 0.377618 0.574999 0.102 Uiso 1 1 calc R U . . .
C49 C 1.0089(6) 0.3540(3) 0.6456(2) 0.0710(19) Uani 1 1 d . . . . .
H49 H 1.064953 0.337013 0.628939 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7611(4) 0.4411(3) 0.7180(3) 0.0645(17) Uani 1 1 d . . . . .
H50A H 0.749933 0.427098 0.758580 0.077 Uiso 1 1 calc R U . . .
H50B H 0.706590 0.430468 0.702754 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7728(4) 0.5117(3) 0.7046(3) 0.0573(15) Uani 1 1 d . . . . .
C52 C 0.8015(3) 0.5434(2) 0.7425(2) 0.0498(12) Uani 1 1 d . . . . .
C53 C 0.8239(3) 0.6065(2) 0.7293(2) 0.0525(13) Uani 1 1 d . . . . .
C54 C 0.8101(4) 0.6394(3) 0.6763(3) 0.0582(15) Uani 1 1 d . . . . .
H54 H 0.825295 0.682487 0.665862 0.070 Uiso 1 1 calc R U . . .
C55 C 0.7758(4) 0.6111(3) 0.6400(3) 0.0636(16) Uani 1 1 d . . . . .
H55 H 0.762062 0.634810 0.605812 0.076 Uiso 1 1 calc R U . . .
C56 C 0.7608(4) 0.5468(3) 0.6532(3) 0.0678(18) Uani 1 1 d . . . . .
H56 H 0.741771 0.526329 0.626433 0.081 Uiso 1 1 calc R U . . .
C57 C 1.1609(4) 0.6386(2) 0.7187(3) 0.0542(13) Uani 1 1 d . . . . .
H57 H 1.225558 0.637819 0.706287 0.065 Uiso 1 1 calc R U . . .
C58 C 0.9699(4) 0.6405(2) 0.7542(2) 0.0516(12) Uani 1 1 d . . . . .
C59 C 1.0290(4) 0.5952(2) 0.7788(2) 0.0457(11) Uani 1 1 d . . . . .
C60 C 1.1235(3) 0.5912(2) 0.7607(2) 0.0435(10) Uani 1 1 d . . . . .
C61A C 0.719(3) 0.509(3) 0.830(3) 0.081(5) Uani 0.3 1 d D . P B 2
H61A H 0.673271 0.505795 0.805395 0.097 Uiso 0.3 1 calc R U P B 2
H61B H 0.709567 0.550706 0.840241 0.097 Uiso 0.3 1 calc R U P B 2
C61B C 0.7240(16) 0.5189(12) 0.8320(12) 0.081(5) Uani 0.7 1 d D . P B 1
H61C H 0.669642 0.518771 0.812705 0.097 Uiso 0.7 1 calc R U P B 1
H61D H 0.723977 0.559508 0.844636 0.097 Uiso 0.7 1 calc R U P B 1
C62A C 0.6906(15) 0.463(2) 0.8820(18) 0.097(4) Uani 0.3 1 d D . P B 2
C62B C 0.7203(8) 0.4650(7) 0.8807(6) 0.097(4) Uani 0.7 1 d D . P B 1
C63 C 1.0124(4) 0.6875(2) 0.7105(3) 0.0609(15) Uani 1 1 d . . . . .
H63 H 0.974737 0.719435 0.692205 0.073 Uiso 1 1 calc R U . . .
C64 C 1.1827(3) 0.5344(2) 0.7837(2) 0.0450(11) Uani 1 1 d . . . . .
H64A H 1.244829 0.548497 0.786276 0.054 Uiso 1 1 calc R U . . .
H64B H 1.153808 0.515558 0.821267 0.054 Uiso 1 1 calc R U . . .
C65 C 1.1304(4) 0.3847(3) 0.8537(2) 0.0490(11) Uani 1 1 d . . . . .
H65A H 1.181035 0.410243 0.859172 0.059 Uiso 1 1 calc R U . . .
H65B H 1.157883 0.345028 0.843354 0.059 Uiso 1 1 calc R U . . .
C66 C 1.0630(4) 0.3703(2) 0.9066(2) 0.0476(11) Uani 1 1 d . . . . .
C67 C 0.8773(4) 0.3123(2) 0.8169(2) 0.0502(12) Uani 1 1 d . . . . .
H67A H 0.898382 0.310970 0.853075 0.060 Uiso 1 1 calc R U . . .
H67B H 0.915120 0.280915 0.798487 0.060 Uiso 1 1 calc R U . . .
C68 C 0.7771(4) 0.2941(2) 0.8266(2) 0.0476(11) Uani 1 1 d . . . . .
C71 C 0.9921(5) 0.5818(3) 0.8722(3) 0.0651(16) Uani 1 1 d . . . . .
H71A H 0.962557 0.624264 0.865313 0.078 Uiso 1 1 calc R U . . .
H71B H 1.056836 0.586575 0.877604 0.078 Uiso 1 1 calc R U . . .
C72 C 0.9420(4) 0.5440(2) 0.9229(2) 0.0531(12) Uani 1 1 d . . . . .
C145 C 1.1055(4) 0.6871(3) 0.6947(3) 0.0624(15) Uani 1 1 d . . . . .
H145 H 1.132686 0.720019 0.667209 0.075 Uiso 1 1 calc R U . . .
C153 C 0.8659(4) 0.6393(2) 0.7683(3) 0.0567(14) Uani 1 1 d . . . . .
H15A H 0.840328 0.682898 0.765654 0.068 Uiso 1 1 calc R U . . .
H15B H 0.848968 0.617010 0.806762 0.068 Uiso 1 1 calc R U . . .
S1 S 0.36490(11) 0.03920(8) 0.79505(7) 0.0503(4) Uani 0.8 1 d . . P C 2
S15 S 0.2407(5) 0.0616(3) 0.8249(3) 0.0535(15) Uani 0.2 1 d . . P C 1
O1S O 0.2860(4) -0.0156(3) 0.8407(2) 0.0857(14) Uani 1 1 d . . . . .
C1S C 0.2931(4) 0.0643(3) 0.7438(3) 0.0643(16) Uani 1 1 d . . . . .
H1SD H 0.277218 0.027973 0.729225 0.096 Uiso 0.5 1 calc R U P C 2
H1SE H 0.325762 0.094583 0.713773 0.096 Uiso 0.5 1 calc R U P C 2
H1SF H 0.236428 0.084254 0.759805 0.096 Uiso 0.5 1 calc R U P C 2
H1SA H 0.360824 0.062977 0.739576 0.096 Uiso 0.5 1 calc R U P C 1
H1SB H 0.271665 0.103151 0.721506 0.096 Uiso 0.5 1 calc R U P C 1
H1SC H 0.271930 0.028010 0.731331 0.096 Uiso 0.5 1 calc R U P C 1
C2S C 0.3648(6) 0.0950(3) 0.8231(3) 0.081(2) Uani 1 1 d . . . . .
H2SD H 0.310591 0.093949 0.851605 0.121 Uiso 0.5 1 calc R U P C 2
H2SE H 0.362440 0.133902 0.795792 0.121 Uiso 0.5 1 calc R U P C 2
H2SF H 0.421190 0.093489 0.840161 0.121 Uiso 0.5 1 calc R U P C 2
H2SA H 0.358867 0.130375 0.842851 0.121 Uiso 0.5 1 calc R U P C 1
H2SB H 0.392232 0.109376 0.784707 0.121 Uiso 0.5 1 calc R U P C 1
H2SC H 0.404496 0.061829 0.840883 0.121 Uiso 0.5 1 calc R U P C 1
Na3 Na 0.78477(11) 0.10507(7) 0.63396(6) 0.0323(3) Uani 1 1 d . . . . .
Na4 Na 0.65088(16) 0.18748(13) 0.55035(8) 0.0642(7) Uani 1 1 d . . . . .
Na5 Na 0.49861(10) 0.26381(7) 0.47948(6) 0.0291(3) Uani 1 1 d . . . . .
O25 O 0.70761(19) 0.05788(13) 0.72405(11) 0.0322(6) Uani 1 1 d . . . . .
O26 O 0.8357(2) 0.17441(13) 0.68733(12) 0.0347(6) Uani 1 1 d . . . . .
O27 O 0.9357(2) 0.11007(14) 0.58827(11) 0.0333(6) Uani 1 1 d . . . . .
O28 O 0.8045(2) -0.00410(12) 0.62520(12) 0.0321(6) Uani 1 1 d . . . . .
O29A O 0.6190(6) 0.1588(7) 0.6818(4) 0.073(2) Uani 0.4 1 d . . P D 2
O29B O 0.6363(4) 0.1268(4) 0.6378(3) 0.073(2) Uani 0.6 1 d . . P D 1
O30A O 0.4843(8) 0.1267(6) 0.6966(7) 0.078(4) Uani 0.4 1 d . . P D 2
H30A H 0.473267 0.162952 0.679412 0.117 Uiso 0.4 1 calc R U P D 2
O30B O 0.4933(4) 0.0908(4) 0.6776(2) 0.0494(14) Uani 0.6 1 d . . P D 1
H30B H 0.470937 0.073415 0.709500 0.074 Uiso 0.6 1 calc R U P D 1
O33A O 0.6427(5) 0.0627(4) 0.6086(3) 0.0607(11) Uani 0.5 1 d D . P D 2
O33B O 0.6146(5) -0.0168(4) 0.6330(3) 0.0607(11) Uani 0.5 1 d D . P E 1
O34A O 0.6077(6) -0.0067(5) 0.5568(4) 0.0607(11) Uani 0.5 1 d D . P D 2
O34B O 0.6350(6) -0.0231(5) 0.5417(3) 0.0607(11) Uani 0.5 1 d D . P E 1
O37 O 0.8721(2) 0.17595(19) 0.45646(13) 0.0499(8) Uani 1 1 d . . . . .
O38 O 0.7885(2) 0.12213(13) 0.53182(12) 0.0352(6) Uani 1 1 d . . . . .
O41 O 0.7715(3) 0.22390(18) 0.59286(15) 0.0615(11) Uani 1 1 d . . . . .
O41A O 0.696(3) 0.2988(19) 0.625(3) 0.083(3) Uani 0.2 1 d D . P F 1
O41B O 0.7199(7) 0.3110(3) 0.6258(6) 0.083(3) Uani 0.8 1 d D . P F 2
O42 O 0.3761(2) 0.19841(14) 0.47834(15) 0.0465(8) Uani 1 1 d . . . . .
O43 O 0.5312(2) 0.25433(16) 0.38358(13) 0.0454(8) Uani 1 1 d . . . . .
O44 O 0.54459(19) 0.36766(13) 0.43874(12) 0.0322(6) Uani 1 1 d . . . . .
O45 O 0.3857(2) 0.31473(19) 0.53870(14) 0.0518(9) Uani 1 1 d . . . . .
O46A O 0.4286(4) 0.0903(3) 0.5919(3) 0.0362(13) Uani 0.5 1 d . . P D 1
H46A H 0.455673 0.094321 0.618402 0.054 Uiso 0.5 1 calc R U P D 1
O46B O 0.4645(9) 0.0607(4) 0.5644(4) 0.095(4) Uani 0.5 1 d . . P D 2
H46B H 0.518552 0.050433 0.570904 0.143 Uiso 0.5 1 calc R U P D 2
O47A O 0.4922(7) 0.1818(4) 0.5497(4) 0.0721(11) Uani 0.5 1 d . . P D 1
O47B O 0.5310(7) 0.1400(6) 0.5053(5) 0.113(5) Uani 0.5 1 d . . P D 2
O51 O 0.6533(3) 0.2281(2) 0.45385(14) 0.0592(10) Uani 1 1 d . . . . .
O52 O 0.7181(4) 0.36856(19) 0.5244(3) 0.096(2) Uani 1 1 d . . . . .
H52 H 0.735112 0.342139 0.550524 0.144 Uiso 1 1 calc R U . . .
O53 O 0.5985(3) 0.3050(2) 0.53358(16) 0.0657(12) Uani 1 1 d . . . . .
O54A O 0.3722(5) 0.2687(4) 0.6897(3) 0.059(2) Uani 0.541(7) 1 d . . P G 1
H54A H 0.340153 0.245907 0.716014 0.089 Uiso 0.541(7) 1 calc R U P G 1
O54B O 0.4283(9) 0.2344(9) 0.6636(4) 0.139(8) Uani 0.459(7) 1 d D . P D 2
H54B H 0.406659 0.268636 0.671855 0.209 Uiso 0.459(7) 1 calc R U P G 2
O55A O 0.2696(5) 0.2436(4) 0.6408(3) 0.058(2) Uani 0.541(7) 1 d . . P G 1
O55B O 0.4921(7) 0.2205(4) 0.5789(4) 0.063(3) Uani 0.459(7) 1 d . . P D 2
C1A C 0.4456(7) 0.2401(9) 0.6125(3) 0.083(6) Uani 0.459(7) 1 d D . P D 2
C1B C 0.5704(11) 0.1195(7) 0.6993(8) 0.055(4) Uani 0.4 1 d . . P D 2
C13A C 0.4428(6) 0.1382(4) 0.5535(4) 0.0330(17) Uani 0.5 1 d D . P D 1
C13B C 0.4652(6) 0.1130(7) 0.5315(5) 0.070(4) Uani 0.5 1 d D . P D 2
C70A C 0.6550(6) 0.0164(4) 0.5860(4) 0.049(2) Uani 0.5 1 d D . P D 2
C70B C 0.6614(6) -0.0200(5) 0.5872(3) 0.049(2) Uani 0.5 1 d D . P E 1
C73 C 0.7363(3) 0.02227(19) 0.77235(16) 0.0304(8) Uani 1 1 d . . . . .
C74 C 0.7569(3) 0.0546(2) 0.81227(17) 0.0340(9) Uani 1 1 d . . . . .
C75 C 0.7760(3) 0.0183(2) 0.86256(17) 0.0385(9) Uani 1 1 d . . . . .
H75 H 0.789365 0.038531 0.890947 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7754(3) -0.0467(2) 0.87121(18) 0.0393(10) Uani 1 1 d . . . . .
H76 H 0.785048 -0.070477 0.906166 0.047 Uiso 1 1 calc R U . . .
C77 C 0.7610(3) -0.0774(2) 0.82971(18) 0.0368(9) Uani 1 1 d . . . . .
H77 H 0.763938 -0.122038 0.835563 0.044 Uiso 1 1 calc R U . . .
C78 C 0.7419(3) -0.0428(2) 0.77881(17) 0.0321(8) Uani 1 1 d . . . . .
C79 C 0.7645(4) 0.1255(2) 0.80145(18) 0.0428(10) Uani 1 1 d . . . . .
H79A H 0.725585 0.144689 0.773089 0.051 Uiso 1 1 calc R U . . .
H79B H 0.741682 0.141616 0.835738 0.051 Uiso 1 1 calc R U . . .
C80 C 0.8639(3) 0.14372(19) 0.78184(17) 0.0372(9) Uani 1 1 d . . . . .
C81 C 0.8981(3) 0.16315(18) 0.72593(17) 0.0363(9) Uani 1 1 d . . . . .
C82 C 0.9909(4) 0.17232(19) 0.70656(19) 0.0400(10) Uani 1 1 d . . . . .
C83 C 1.0534(4) 0.1663(2) 0.7459(2) 0.0431(10) Uani 1 1 d . . . . .
H83 H 1.117441 0.172969 0.734177 0.052 Uiso 1 1 calc R U . . .
C84 C 1.0199(4) 0.1507(2) 0.8014(2) 0.0474(12) Uani 1 1 d . . . . .
H84 H 1.061138 0.147921 0.827881 0.057 Uiso 1 1 calc R U . . .
C85 C 0.9275(4) 0.1390(2) 0.81912(19) 0.0433(11) Uani 1 1 d . . . . .
H85 H 0.906672 0.127458 0.857524 0.052 Uiso 1 1 calc R U . . .
C86 C 1.0285(3) 0.1863(2) 0.64555(19) 0.0420(10) Uani 1 1 d . . . . .
H86A H 1.075407 0.219059 0.638771 0.050 Uiso 1 1 calc R U . . .
H86B H 0.977666 0.202717 0.624227 0.050 Uiso 1 1 calc R U . . .
C87 C 1.0722(3) 0.1277(2) 0.62569(18) 0.0387(10) Uani 1 1 d . . . . .
C88 C 1.0222(3) 0.0892(2) 0.60198(16) 0.0332(8) Uani 1 1 d . . . . .
C89 C 1.0566(3) 0.0311(2) 0.59042(16) 0.0357(9) Uani 1 1 d . . . . .
C90 C 1.1490(3) 0.0154(2) 0.59651(18) 0.0414(10) Uani 1 1 d . . . . .
H90 H 1.175410 -0.022815 0.587057 0.050 Uiso 1 1 calc R U . . .
C91 C 1.2024(3) 0.0540(2) 0.61584(19) 0.0465(12) Uani 1 1 d . . . . .
H91 H 1.265864 0.043476 0.618006 0.056 Uiso 1 1 calc R U . . .
C92 C 1.1630(3) 0.1090(2) 0.63234(19) 0.0441(11) Uani 1 1 d . . . . .
H92 H 1.198770 0.134011 0.648300 0.053 Uiso 1 1 calc R U . . .
C93 C 0.9960(3) -0.0139(2) 0.57351(17) 0.0381(9) Uani 1 1 d . . . . .
H93A H 1.033509 -0.038081 0.547731 0.046 Uiso 1 1 calc R U . . .
H93B H 0.946892 0.010020 0.554311 0.046 Uiso 1 1 calc R U . . .
C94 C 0.9525(3) -0.05860(18) 0.62435(15) 0.0302(8) Uani 1 1 d . . . . .
C95 C 0.8626(3) -0.05103(18) 0.64994(16) 0.0284(8) Uani 1 1 d . . . . .
C96 C 0.8283(3) -0.08786(18) 0.70050(17) 0.0313(8) Uani 1 1 d . . . . .
C97 C 0.8846(3) -0.13662(19) 0.72388(18) 0.0337(8) Uani 1 1 d . . . . .
H97 H 0.862260 -0.162638 0.757968 0.040 Uiso 1 1 calc R U . . .
C98 C 0.9725(3) -0.1473(2) 0.69784(18) 0.0364(9) Uani 1 1 d . . . . .
H98 H 1.009333 -0.181488 0.713624 0.044 Uiso 1 1 calc R U . . .
C99 C 1.0080(3) -0.1085(2) 0.64856(17) 0.0351(9) Uani 1 1 d . . . . .
H99 H 1.069201 -0.115658 0.631438 0.042 Uiso 1 1 calc R U . . .
C100 C 0.7333(3) -0.07611(19) 0.73154(18) 0.0351(9) Uani 1 1 d . . . . .
H10A H 0.702736 -0.116655 0.746200 0.042 Uiso 1 1 calc R U . . .
H10B H 0.694672 -0.050008 0.706009 0.042 Uiso 1 1 calc R U . . .
C101 C 0.6092(3) 0.0631(2) 0.72952(19) 0.0408(10) Uani 1 1 d . . . . .
H10C H 0.585138 0.086308 0.759490 0.049 Uiso 0.6 1 calc R U P D 1
H10D H 0.582700 0.020717 0.738861 0.049 Uiso 0.6 1 calc R U P D 1
H10E H 0.584940 0.060202 0.769151 0.049 Uiso 0.4 1 calc R U P D 2
H10F H 0.586579 0.026503 0.717440 0.049 Uiso 0.4 1 calc R U P D 2
C102 C 0.5821(5) 0.0976(5) 0.6757(3) 0.0402(17) Uani 0.6 1 d . . P D 1
C103 C 0.7979(4) 0.2373(2) 0.68207(19) 0.0455(11) Uani 1 1 d . . . . .
H10G H 0.846776 0.266456 0.683544 0.055 Uiso 1 1 calc R U . . .
H10H H 0.748256 0.240065 0.713313 0.055 Uiso 1 1 calc R U . . .
C104 C 0.7590(4) 0.2568(2) 0.6284(2) 0.0523(13) Uani 1 1 d D . . . .
C105 C 0.9446(3) 0.1474(2) 0.53358(18) 0.0412(10) Uani 1 1 d . . . . .
H10I H 0.997842 0.130912 0.510442 0.049 Uiso 1 1 calc R U . . .
H10J H 0.957513 0.191182 0.535541 0.049 Uiso 1 1 calc R U . . .
C106 C 0.8599(3) 0.14746(19) 0.50685(16) 0.0321(8) Uani 1 1 d . . . . .
C107 C 0.7649(4) -0.0216(2) 0.5805(2) 0.0541(14) Uani 1 1 d . . . . .
H10K H 0.787540 -0.064685 0.576510 0.065 Uiso 0.5 1 calc R U P D 1
H10L H 0.788001 0.007014 0.545758 0.065 Uiso 0.5 1 calc R U P D 1
H10M H 0.759659 -0.067786 0.585582 0.065 Uiso 0.5 1 calc R U P D 2
H10N H 0.802189 -0.006263 0.544301 0.065 Uiso 0.5 1 calc R U P D 2
C109 C 0.2951(4) 0.2077(2) 0.4544(3) 0.0609(15) Uani 1 1 d . U . . .
C110 C 0.2983(5) 0.1929(2) 0.4014(3) 0.0739(19) Uani 1 1 d . U . . .
C111 C 0.2135(6) 0.1955(3) 0.3811(5) 0.104(3) Uani 1 1 d . U . . .
H111 H 0.212210 0.184032 0.346297 0.124 Uiso 1 1 calc R U . . .
C112 C 0.1325(6) 0.2140(3) 0.4098(5) 0.119(3) Uani 1 1 d . U . . .
H112 H 0.075967 0.214119 0.395413 0.143 Uiso 1 1 calc R U . . .
C113 C 0.1336(4) 0.2325(4) 0.4593(5) 0.104(3) Uani 1 1 d . U . . .
H113 H 0.077606 0.246386 0.478636 0.125 Uiso 1 1 calc R U . . .
C114 C 0.2170(4) 0.2310(3) 0.4822(3) 0.0742(19) Uani 1 1 d . U . . .
C115 C 0.3850(6) 0.1786(3) 0.3674(4) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.375001 0.145455 0.346754 0.103 Uiso 1 1 calc R U . . .
H11B H 0.432594 0.162910 0.391424 0.103 Uiso 1 1 calc R U . . .
C116 C 0.4175(5) 0.2369(3) 0.3278(3) 0.0661(18) Uani 1 1 d . . . . .
C117 C 0.4829(4) 0.2756(3) 0.3388(2) 0.0530(14) Uani 1 1 d . . . . .
C118 C 0.5030(3) 0.3347(3) 0.3064(2) 0.0574(15) Uani 1 1 d . . . . .
C119 C 0.4580(4) 0.3533(4) 0.2606(2) 0.0644(17) Uani 1 1 d . . . . .
H119 H 0.470237 0.393182 0.237787 0.077 Uiso 1 1 calc R U . . .
C120 C 0.3951(4) 0.3147(4) 0.2474(2) 0.069(2) Uani 1 1 d . . . . .
H120 H 0.365430 0.327953 0.215610 0.083 Uiso 1 1 calc R U . . .
C121 C 0.3765(5) 0.2585(3) 0.2800(3) 0.076(2) Uani 1 1 d . . . . .
H121 H 0.334092 0.232402 0.270246 0.091 Uiso 1 1 calc R U . . .
C122 C 0.5715(3) 0.3767(3) 0.3203(2) 0.0601(16) Uani 1 1 d . . . . .
H12A H 0.610111 0.396357 0.285891 0.072 Uiso 1 1 calc R U . . .
H12B H 0.612900 0.350715 0.344214 0.072 Uiso 1 1 calc R U . . .
C123 C 0.5247(3) 0.4279(3) 0.3496(2) 0.0496(13) Uani 1 1 d . . . . .
C124 C 0.5052(3) 0.41968(19) 0.4065(2) 0.0370(9) Uani 1 1 d . . . . .
C125 C 0.4513(3) 0.4629(2) 0.4347(3) 0.0492(13) Uani 1 1 d . . . . .
C126 C 0.4260(4) 0.5197(2) 0.4018(4) 0.070(2) Uani 1 1 d . . . . .
H126 H 0.391088 0.550810 0.418882 0.084 Uiso 1 1 calc R U . . .
C127 C 0.4503(5) 0.5310(3) 0.3459(4) 0.092(3) Uani 1 1 d . . . . .
H127 H 0.436376 0.570835 0.324910 0.110 Uiso 1 1 calc R U . . .
C128 C 0.4948(4) 0.4852(4) 0.3200(3) 0.075(2) Uani 1 1 d . . . . .
H128 H 0.505759 0.492473 0.280791 0.090 Uiso 1 1 calc R U . . .
C129 C 0.4189(4) 0.4470(3) 0.4955(2) 0.0552(14) Uani 1 1 d . . . . .
H12C H 0.415475 0.485503 0.511668 0.066 Uiso 1 1 calc R U . . .
H12D H 0.463633 0.416962 0.513484 0.066 Uiso 1 1 calc R U . . .
C130 C 0.3244(4) 0.4180(3) 0.5060(2) 0.0534(14) Uani 1 1 d . . . . .
C131 C 0.3115(3) 0.3539(3) 0.52321(19) 0.0465(12) Uani 1 1 d . . . . .
C132 C 0.2278(4) 0.3262(3) 0.5246(2) 0.0653(18) Uani 1 1 d . . . . .
C133 C 0.1528(4) 0.3669(4) 0.5124(3) 0.083(2) Uani 1 1 d . . . . .
H133 H 0.094218 0.349650 0.513370 0.100 Uiso 1 1 calc R U . . .
C134 C 0.1612(4) 0.4304(4) 0.4992(3) 0.0732(19) Uani 1 1 d . . . . .
H134 H 0.108210 0.456721 0.492943 0.088 Uiso 1 1 calc R U . . .
C135 C 0.2466(4) 0.4568(3) 0.4948(2) 0.0600(15) Uani 1 1 d . . . . .
H135 H 0.252576 0.501036 0.484181 0.072 Uiso 1 1 calc R U . . .
C136 C 0.2179(4) 0.2553(4) 0.5351(3) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.269934 0.234754 0.553653 0.107 Uiso 1 1 calc R U . . .
H13B H 0.159753 0.244070 0.560186 0.107 Uiso 1 1 calc R U . . .
C137 C 0.3739(4) 0.1382(2) 0.5155(3) 0.0657(18) Uani 1 1 d D . . . .
H13C H 0.389047 0.103911 0.494225 0.079 Uiso 0.5 1 calc R U P D 1
H13D H 0.311395 0.131554 0.536789 0.079 Uiso 0.5 1 calc R U P D 1
H13E H 0.348107 0.107189 0.497872 0.079 Uiso 0.5 1 calc R U P D 2
H13F H 0.331143 0.142205 0.549481 0.079 Uiso 0.5 1 calc R U P D 2
C139 C 0.6121(5) 0.2174(4) 0.3682(3) 0.073(2) Uani 1 1 d . . . . .
H13G H 0.644844 0.238378 0.332302 0.088 Uiso 1 1 calc R U . . .
H13H H 0.593384 0.175675 0.363931 0.088 Uiso 1 1 calc R U . . .
C140 C 0.6763(3) 0.2092(2) 0.41110(18) 0.0391(10) Uani 1 1 d . . . . .
C141 C 0.6347(3) 0.3804(2) 0.4496(2) 0.0451(11) Uani 1 1 d . . . . .
H14A H 0.641252 0.426376 0.445334 0.054 Uiso 1 1 calc R U . . .
H14B H 0.682752 0.364601 0.422730 0.054 Uiso 1 1 calc R U . . .
C142 C 0.6479(4) 0.3482(2) 0.5087(3) 0.0512(14) Uani 1 1 d . . . . .
C143 C 0.4010(4) 0.3123(3) 0.5945(2) 0.0504(12) Uani 1 1 d . . . . .
H14C H 0.393586 0.355795 0.601775 0.060 Uiso 0.541(7) 1 calc R U P G 1
H14D H 0.466379 0.299085 0.596671 0.060 Uiso 0.541(7) 1 calc R U P G 1
H14E H 0.342240 0.318741 0.618488 0.060 Uiso 0.459(7) 1 calc R U P G 2
H14F H 0.444814 0.344638 0.596591 0.060 Uiso 0.459(7) 1 calc R U P G 2
C144 C 0.3389(7) 0.2685(4) 0.6437(4) 0.046(2) Uani 0.541(7) 1 d . . P G 1
O4S O 0.7619(5) -0.2412(2) 0.8451(2) 0.0894(15) Uani 1 1 d G . . . .
H4SA H 0.714793 -0.264028 0.860974 0.134 Uiso 1 1 d G U . . .
H4SB H 0.810676 -0.255420 0.860184 0.134 Uiso 1 1 d G U . . .
O3S O 0.5896(4) 0.2146(3) 0.8940(2) 0.0441(12) Uani 0.6 1 d G . P H 1
H3SA H 0.590369 0.193937 0.927501 0.066 Uiso 0.6 1 d G U P H 1
H3SB H 0.562273 0.189858 0.878027 0.066 Uiso 0.6 1 d G U P H 1
O2S O 0.5401(5) 0.1550(4) 0.8803(3) 0.0379(16) Uani 0.4 1 d G . P I 2
H2SG H 0.488694 0.125503 0.894466 0.057 Uiso 0.4 1 d G U P I 2
H2SH H 0.508817 0.195567 0.885999 0.057 Uiso 0.4 1 d G U P I 2
O50 O 0.7529(2) 0.18165(19) 0.39647(13) 0.0546(10) Uani 1 1 d . . . J 2
H50 H 0.776163 0.164475 0.424641 0.082 Uiso 1 1 calc R U . J 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
Zn1 O5 1.987(3) . ?
Zn1 O18 1.975(4) . ?
Zn1 O23 1.985(4) 2_767 ?
Zn1 O1W 2.043(4) . ?
Na1 O1 2.395(4) . ?
Na1 O2 2.490(3) . ?
Na1 O3 2.489(4) . ?
Na1 O4 2.489(4) . ?
Na1 O5 2.435(4) . ?
Na1 O7 2.460(5) . ?
Na1 O9 2.328(4) . ?
Na1 C34 3.105(7) . ?
Na2 O13 2.440(4) . ?
Na2 O14 2.411(4) . ?
Na2 O15 2.342(4) . ?
Na2 O16 2.477(4) . ?
Na2 O17 2.298(5) . ?
Na2 O21A 2.43(4) . ?
Na2 O21B 2.461(15) . ?
Na2 O24 2.385(5) . ?
Na2 C62B 2.988(10) . ?
Na2 C66 3.086(6) . ?
O1 C1 1.398(5) . ?
O1 C29 1.462(6) . ?
O2 C9 1.400(5) . ?
O2 C31 1.433(6) . ?
O3 C16 1.386(7) . ?
O3 C33 1.449(6) . ?
O4 C23 1.407(6) . ?
O4 C35 1.453(6) . ?
O5 C30 1.253(7) . ?
O6 C30 1.250(6) . ?
O7 C32 1.204(7) . ?
O8 H8 0.8400 . ?
O8 C32 1.297(7) . ?
O9 C34 1.221(9) . ?
O10A H10O 0.8400 . ?
O10A C34 1.321(10) . ?
O10B H10P 0.8400 . ?
O10B C34 1.402(10) . ?
O11 C36 1.253(8) . ?
O12 H12 0.8400 . ?
O12 C36 1.308(7) . ?
O13 C37 1.388(5) . ?
O13 C65 1.444(6) . ?
O14 C45 1.399(6) . ?
O14 C67 1.445(5) . ?
O15 C52 1.402(6) . ?
O15 C61A 1.430(5) . ?
O15 C61B 1.429(5) . ?
O16 C59 1.408(6) . ?
O16 C71 1.427(7) . ?
O17 C66 1.276(7) . ?
O18 C66 1.242(6) . ?
O19 C68 1.203(6) . ?
O20 H20 0.8400 . ?
O20 C68 1.315(6) . ?
O21A C62A 1.249(5) . ?
O21B C62B 1.245(5) . ?
O22A C62A 1.249(5) . ?
O22B C62B 1.250(5) . ?
O23 C72 1.270(7) . ?
O24 C72 1.243(7) . ?
O1W H1WA 1.0274 . ?
O1W H1WB 1.0150 . ?
C1 C2 1.389(6) . ?
C1 C6 1.397(6) . ?
C2 C3 1.394(6) . ?
C2 C7 1.524(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(6) . ?
C6 C28 1.520(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(7) . ?
C8 C9 1.395(7) . ?
C8 C13 1.407(6) . ?
C9 C10 1.393(7) . ?
C10 C11 1.393(7) . ?
C10 C14 1.512(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(8) . ?
C12 H12E 0.9500 . ?
C12 C13 1.386(8) . ?
C13 H13 0.9500 . ?
C14 H14G 0.9900 . ?
C14 H14H 0.9900 . ?
C14 C15 1.512(8) . ?
C15 C16 1.426(7) . ?
C15 C20 1.398(9) . ?
C16 C17 1.402(8) . ?
C17 C18 1.352(9) . ?
C17 C21 1.540(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(7) . ?
C22 C23 1.381(8) . ?
C22 C27 1.422(8) . ?
C23 C24 1.403(7) . ?
C24 C25 1.399(7) . ?
C24 C28 1.489(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(8) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.484(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.479(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.490(9) . ?
C37 C38 1.400(7) . ?
C37 C42 1.409(7) . ?
C38 C39 1.391(7) . ?
C38 C43 1.527(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 C64 1.519(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(9) . ?
C44 C45 1.401(9) . ?
C44 C49 1.412(8) . ?
C45 C46 1.389(8) . ?
C46 C47 1.424(10) . ?
C46 C50 1.509(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.326(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(11) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.518(7) . ?
C51 C52 1.393(9) . ?
C51 C56 1.390(8) . ?
C52 C53 1.390(7) . ?
C53 C54 1.417(8) . ?
C53 C153 1.523(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.354(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C60 1.389(7) . ?
C57 C145 1.389(9) . ?
C58 C59 1.387(8) . ?
C58 C63 1.434(8) . ?
C58 C153 1.511(8) . ?
C59 C60 1.392(7) . ?
C60 C64 1.534(7) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.500(5) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.513(17) . ?
C63 H63 0.9500 . ?
C63 C145 1.361(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.515(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.513(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.483(8) . ?
C145 H145 0.9500 . ?
C153 H15A 0.9900 . ?
C153 H15B 0.9900 . ?
S1 O1S 1.813(6) . ?
S1 C1S 1.763(6) . ?
S1 C2S 1.509(7) . ?
S15 O1S 1.760(9) . ?
S15 C1S 2.044(10) . ?
S15 C2S 1.983(10) . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SD 0.9800 . ?
C2S H2SE 0.9800 . ?
C2S H2SF 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
Na3 Na4 3.284(2) . ?
Na3 O25 2.421(3) . ?
Na3 O26 2.403(3) . ?
Na3 O27 2.326(3) . ?
Na3 O28 2.415(3) . ?
Na3 O29A 2.829(11) . ?
Na3 O29B 2.189(6) . ?
Na3 O33A 2.530(8) . ?
Na3 O38 2.496(3) . ?
Na3 O41 2.593(4) . ?
Na3 C102 2.994(7) . ?
Na4 Na5 3.236(2) . ?
Na4 O29B 2.309(6) . ?
Na4 O33A 2.816(9) . ?
Na4 O38 2.433(3) . ?
Na4 O41 2.429(5) . ?
Na4 O47A 2.335(11) . ?
Na4 O47B 2.578(16) . ?
Na4 O51 2.395(4) . ?
Na4 O53 2.593(6) . ?
Na4 O55B 2.434(10) . ?
Na5 O42 2.355(3) . ?
Na5 O43 2.413(3) . ?
Na5 O44 2.377(3) . ?
Na5 O45 2.410(3) . ?
Na5 O47A 2.240(8) . ?
Na5 O47B 2.671(11) . ?
Na5 O51 2.384(4) . ?
Na5 O53 2.441(5) . ?
Na5 O55B 2.468(10) . ?
Na5 C13A 3.061(8) . ?
O25 C73 1.408(5) . ?
O25 C101 1.426(5) . ?
O26 C81 1.403(5) . ?
O26 C103 1.433(5) . ?
O27 C88 1.389(5) . ?
O27 C105 1.439(5) . ?
O28 C95 1.399(5) . ?
O28 C107 1.451(5) . ?
O29A C1B 1.121(18) . ?
O29B C102 1.235(10) . ?
O30A H30A 0.8400 . ?
O30A C1B 1.271(18) . ?
O30B H30B 0.8400 . ?
O30B C102 1.308(9) . ?
O33A C70A 1.233(5) . ?
O33B C70B 1.251(5) . ?
O34A C70A 1.260(5) . ?
O34B C70B 1.268(5) . ?
O37 C106 1.281(5) . ?
O38 C106 1.234(5) . ?
O41 C104 1.227(6) . ?
O41A C104 1.255(5) . ?
O41B C104 1.271(4) . ?
O42 C109 1.393(6) . ?
O42 C137 1.448(6) . ?
O43 C117 1.401(6) . ?
O43 C139 1.434(6) . ?
O44 C124 1.404(5) . ?
O44 C141 1.437(5) . ?
O45 C131 1.395(6) . ?
O45 C143 1.432(6) . ?
O46A H46A 0.8400 . ?
O46A C13A 1.276(10) . ?
O46B H46B 0.8400 . ?
O46B C13B 1.266(14) . ?
O47A C13A 1.204(11) . ?
O47B C13B 1.193(15) . ?
O51 C140 1.208(6) . ?
O52 H52 0.8400 . ?
O52 C142 1.281(6) . ?
O53 C142 1.227(7) . ?
O54A H54A 0.8400 . ?
O54A C144 1.312(11) . ?
O54B H54B 0.8400 . ?
O54B C1A 1.246(5) . ?
O55A C144 1.193(11) . ?
O55B C1A 1.129(14) . ?
C1A C143 1.669(17) . ?
C1B C101 1.444(17) . ?
C13A C137 1.483(5) . ?
C13B C137 1.496(5) . ?
C70A C107 1.765(11) . ?
C70B C107 1.497(11) . ?
C73 C74 1.397(6) . ?
C73 C78 1.388(6) . ?
C74 C75 1.405(6) . ?
C74 C79 1.517(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(6) . ?
C78 C100 1.519(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.513(7) . ?
C80 C81 1.401(6) . ?
C80 C85 1.398(6) . ?
C81 C82 1.383(7) . ?
C82 C83 1.423(6) . ?
C82 C86 1.517(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(8) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.523(7) . ?
C87 C88 1.402(6) . ?
C87 C92 1.392(7) . ?
C88 C89 1.394(6) . ?
C89 C90 1.399(6) . ?
C89 C93 1.511(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.373(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.401(8) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.521(6) . ?
C94 C95 1.389(6) . ?
C94 C99 1.412(6) . ?
C95 C96 1.397(6) . ?
C96 C97 1.395(6) . ?
C96 C100 1.518(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.397(6) . ?
C99 H99 0.9500 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.505(9) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.510(6) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.492(6) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C109 C110 1.412(10) . ?
C109 C114 1.368(10) . ?
C110 C111 1.402(8) . ?
C110 C115 1.468(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.370(16) . ?
C112 H112 0.9500 . ?
C112 C113 1.371(16) . ?
C113 H113 0.9500 . ?
C113 C114 1.419(9) . ?
C114 C136 1.514(13) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.500(11) . ?
C116 C117 1.399(9) . ?
C116 C121 1.403(8) . ?
C117 C118 1.399(9) . ?
C118 C119 1.385(7) . ?
C118 C122 1.511(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.393(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.347(11) . ?
C121 H121 0.9500 . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C123 1.519(9) . ?
C123 C124 1.383(7) . ?
C123 C128 1.402(8) . ?
C124 C125 1.413(7) . ?
C125 C126 1.407(7) . ?
C125 C129 1.499(9) . ?
C126 H126 0.9500 . ?
C126 C127 1.363(12) . ?
C127 H127 0.9500 . ?
C127 C128 1.368(13) . ?
C128 H128 0.9500 . ?
C129 H12C 0.9900 . ?
C129 H12D 0.9900 . ?
C129 C130 1.518(8) . ?
C130 C131 1.389(8) . ?
C130 C135 1.407(7) . ?
C131 C132 1.387(9) . ?
C132 C133 1.401(8) . ?
C132 C136 1.520(11) . ?
C133 H133 0.9500 . ?
C133 C134 1.361(11) . ?
C134 H134 0.9500 . ?
C134 C135 1.385(10) . ?
C135 H135 0.9500 . ?
C136 H13A 0.9900 . ?
C136 H13B 0.9900 . ?
C137 H13C 0.9900 . ?
C137 H13D 0.9900 . ?
C137 H13E 0.9900 . ?
C137 H13F 0.9900 . ?
C139 H13G 0.9900 . ?
C139 H13H 0.9900 . ?
C139 C140 1.506(7) . ?
C140 O50 1.276(6) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.540(7) . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.599(11) . ?
O4S H4SA 0.8704 . ?
O4S H4SB 0.8703 . ?
O3S H3SA 0.8712 . ?
O3S H3SB 0.8705 . ?
O2S H2SG 0.9946 . ?
O2S H2SH 0.9928 . ?
O50 H50 0.8400 . ?

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
O5 Zn1 O1W 93.83(15) . . ?
O18 Zn1 O5 120.85(17) . . ?
O18 Zn1 O23 94.70(18) . 2_767 ?
O18 Zn1 O1W 123.14(17) . . ?
O23 Zn1 O5 125.97(17) 2_767 . ?
O23 Zn1 O1W 98.85(18) 2_767 . ?
O1 Na1 O2 83.71(12) . . ?
O1 Na1 O3 131.04(13) . . ?
O1 Na1 O4 80.16(12) . . ?
O1 Na1 O5 67.43(12) . . ?
O1 Na1 O7 110.28(16) . . ?
O1 Na1 C34 171.9(2) . . ?
O2 Na1 C34 103.98(19) . . ?
O3 Na1 O2 78.18(13) . . ?
O3 Na1 C34 49.89(16) . . ?
O4 Na1 O2 133.80(13) . . ?
O4 Na1 O3 80.58(13) . . ?
O4 Na1 C34 92.47(19) . . ?
O5 Na1 O2 126.11(16) . . ?
O5 Na1 O3 153.98(14) . . ?
O5 Na1 O4 86.24(14) . . ?
O5 Na1 O7 83.12(16) . . ?
O5 Na1 C34 108.97(18) . . ?
O7 Na1 O2 65.03(13) . . ?
O7 Na1 O3 102.43(16) . . ?
O7 Na1 O4 160.60(15) . . ?
O7 Na1 C34 75.8(2) . . ?
O9 Na1 O1 154.45(16) . . ?
O9 Na1 O2 119.57(16) . . ?
O9 Na1 O3 68.68(14) . . ?
O9 Na1 O4 89.12(16) . . ?
O9 Na1 O5 88.91(15) . . ?
O9 Na1 O7 74.54(17) . . ?
O9 Na1 C34 20.16(18) . . ?
O13 Na2 O16 80.73(12) . . ?
O13 Na2 O21B 147.8(4) . . ?
O13 Na2 C62B 171.8(3) . . ?
O13 Na2 C66 49.97(13) . . ?
O14 Na2 O13 81.85(13) . . ?
O14 Na2 O16 137.59(14) . . ?
O14 Na2 O21A 85.6(18) . . ?
O14 Na2 O21B 79.5(7) . . ?
O14 Na2 C62B 93.2(3) . . ?
O14 Na2 C66 99.32(14) . . ?
O15 Na2 O13 134.29(15) . . ?
O15 Na2 O14 84.34(14) . . ?
O15 Na2 O16 80.83(13) . . ?
O15 Na2 O21A 65.0(14) . . ?
O15 Na2 O21B 69.4(5) . . ?
O15 Na2 O24 94.73(17) . . ?
O15 Na2 C62B 51.0(3) . . ?
O15 Na2 C66 175.08(16) . . ?
O16 Na2 C62B 107.2(3) . . ?
O16 Na2 C66 98.42(14) . . ?
O17 Na2 O13 68.19(14) . . ?
O17 Na2 O14 92.10(17) . . ?
O17 Na2 O15 155.87(17) . . ?
O17 Na2 O16 116.26(18) . . ?
O17 Na2 O21A 91.0(14) . . ?
O17 Na2 O21B 86.5(5) . . ?
O17 Na2 O24 79.17(18) . . ?
O17 Na2 C62B 105.7(4) . . ?
O17 Na2 C66 21.72(15) . . ?
O21A Na2 O13 155.1(10) . . ?
O21A Na2 O16 122.1(13) . . ?
O21A Na2 C66 111.8(15) . . ?
O21B Na2 O16 129.9(4) . . ?
O21B Na2 C62B 24.01(16) . . ?
O21B Na2 C66 107.9(6) . . ?
O24 Na2 O13 114.10(16) . . ?
O24 Na2 O14 156.50(16) . . ?
O24 Na2 O16 64.74(13) . . ?
O24 Na2 O21A 72.9(19) . . ?
O24 Na2 O21B 78.2(7) . . ?
O24 Na2 C62B 68.8(3) . . ?
O24 Na2 C66 80.60(16) . . ?
C62B Na2 C66 125.2(4) . . ?
C1 O1 Na1 134.2(3) . . ?
C1 O1 C29 108.8(4) . . ?
C29 O1 Na1 116.9(3) . . ?
C9 O2 Na1 132.8(2) . . ?
C9 O2 C31 108.4(3) . . ?
C31 O2 Na1 118.8(3) . . ?
C16 O3 Na1 136.5(3) . . ?
C16 O3 C33 110.5(4) . . ?
C33 O3 Na1 112.9(3) . . ?
C23 O4 Na1 132.0(2) . . ?
C23 O4 C35 114.5(4) . . ?
C35 O4 Na1 111.9(3) . . ?
Zn1 O5 Na1 131.78(19) . . ?
C30 O5 Zn1 106.9(3) . . ?
C30 O5 Na1 121.1(3) . . ?
C32 O7 Na1 122.0(4) . . ?
C32 O8 H8 109.5 . . ?
C34 O9 Na1 118.7(4) . . ?
C34 O10A H10O 109.5 . . ?
C34 O10B H10P 109.5 . . ?
C36 O12 H12 109.5 . . ?
C37 O13 Na2 132.5(3) . . ?
C37 O13 C65 111.9(4) . . ?
C65 O13 Na2 115.5(3) . . ?
C45 O14 Na2 131.2(3) . . ?
C45 O14 C67 115.9(4) . . ?
C67 O14 Na2 111.0(3) . . ?
C52 O15 Na2 135.5(3) . . ?
C52 O15 C61A 111(3) . . ?
C52 O15 C61B 110.5(13) . . ?
C61A O15 Na2 113(3) . . ?
C61B O15 Na2 113.9(13) . . ?
C59 O16 Na2 133.8(3) . . ?
C59 O16 C71 106.9(4) . . ?
C71 O16 Na2 119.1(3) . . ?
C66 O17 Na2 116.5(3) . . ?
C66 O18 Zn1 109.7(4) . . ?
C68 O20 H20 109.5 . . ?
C62A O21A Na2 132(4) . . ?
C62B O21B Na2 102.5(8) . . ?
C72 O23 Zn1 133.6(4) . 2_767 ?
C72 O24 Na2 124.6(4) . . ?
Zn1 O1W H1WA 114.5 . . ?
Zn1 O1W H1WB 108.4 . . ?
H1WA O1W H1WB 113.7 . . ?
C2 C1 O1 119.5(4) . . ?
C2 C1 C6 122.1(4) . . ?
C6 C1 O1 118.4(4) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 C7 122.7(4) . . ?
C3 C2 C7 119.0(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C28 121.9(4) . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C28 120.6(4) . . ?
C2 C7 H7A 109.9 . . ?
C2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 C2 108.7(4) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 C13 117.7(5) . . ?
C13 C8 C7 120.4(5) . . ?
C8 C9 O2 118.4(4) . . ?
C10 C9 O2 119.2(5) . . ?
C10 C9 C8 122.3(4) . . ?
C9 C10 C11 117.3(5) . . ?
C9 C10 C14 121.7(4) . . ?
C11 C10 C14 120.9(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12E 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C13 C12 H12E 120.3 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C10 C14 H14G 109.7 . . ?
C10 C14 H14H 109.7 . . ?
C10 C14 C15 109.7(4) . . ?
H14G C14 H14H 108.2 . . ?
C15 C14 H14G 109.7 . . ?
C15 C14 H14H 109.7 . . ?
C16 C15 C14 121.6(5) . . ?
C20 C15 C14 121.8(5) . . ?
C20 C15 C16 116.6(5) . . ?
O3 C16 C15 119.4(5) . . ?
O3 C16 C17 119.7(4) . . ?
C17 C16 C15 121.0(5) . . ?
C16 C17 C21 119.4(5) . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 C21 121.6(5) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(6) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20A 119.0 . . ?
C19 C20 C15 122.0(5) . . ?
C19 C20 H20A 119.0 . . ?
C17 C21 H21A 109.8 . . ?
C17 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C17 109.3(4) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C23 C22 C21 123.1(5) . . ?
C23 C22 C27 118.4(5) . . ?
C27 C22 C21 118.2(5) . . ?
C22 C23 O4 119.8(4) . . ?
C22 C23 C24 121.9(5) . . ?
C24 C23 O4 118.2(5) . . ?
C23 C24 C28 122.6(5) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 C28 119.5(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C24 C28 C6 110.8(4) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O1 C29 H29A 109.1 . . ?
O1 C29 H29B 109.1 . . ?
O1 C29 C30 112.6(5) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
O5 C30 C29 118.9(5) . . ?
O6 C30 O5 123.6(5) . . ?
O6 C30 C29 117.5(5) . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 C32 110.8(4) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
O7 C32 O8 126.0(5) . . ?
O7 C32 C31 122.1(5) . . ?
O8 C32 C31 111.7(5) . . ?
O3 C33 H33A 109.6 . . ?
O3 C33 H33B 109.6 . . ?
O3 C33 C34 110.4(5) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
O9 C34 O10A 119.4(7) . . ?
O9 C34 O10B 132.9(9) . . ?
O9 C34 C33 124.3(5) . . ?
O10A C34 Na1 160.5(6) . . ?
O10A C34 C33 113.2(7) . . ?
O10B C34 Na1 150.1(9) . . ?
O10B C34 C33 100.0(8) . . ?
C33 C34 Na1 85.1(3) . . ?
O4 C35 H35A 108.4 . . ?
O4 C35 H35B 108.4 . . ?
O4 C35 C36 115.5(5) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
O11 C36 O12 123.3(6) . . ?
O11 C36 C35 124.6(5) . . ?
O12 C36 C35 111.9(6) . . ?
O13 C37 C38 119.1(4) . . ?
O13 C37 C42 119.6(4) . . ?
C38 C37 C42 121.3(4) . . ?
C37 C38 C43 120.5(4) . . ?
C39 C38 C37 118.1(5) . . ?
C39 C38 C43 121.3(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(5) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(5) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C64 121.9(4) . . ?
C41 C42 C37 117.9(5) . . ?
C41 C42 C64 120.0(4) . . ?
C38 C43 H43A 109.8 . . ?
C38 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 C38 109.2(4) . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 C49 118.0(6) . . ?
C49 C44 C43 119.4(6) . . ?
O14 C45 C44 119.4(5) . . ?
C46 C45 O14 118.7(6) . . ?
C46 C45 C44 121.7(5) . . ?
C45 C46 C47 116.0(7) . . ?
C45 C46 C50 122.3(5) . . ?
C47 C46 C50 121.6(6) . . ?
C46 C47 H47 117.8 . . ?
C48 C47 C46 124.4(7) . . ?
C48 C47 H47 117.8 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(7) . . ?
C49 C48 H48 120.7 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 120.9(8) . . ?
C48 C49 H49 119.5 . . ?
C46 C50 H50A 109.4 . . ?
C46 C50 H50B 109.4 . . ?
C46 C50 C51 111.1(5) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C52 C51 C50 120.9(5) . . ?
C56 C51 C50 121.7(6) . . ?
C56 C51 C52 117.3(5) . . ?
C51 C52 O15 118.4(4) . . ?
C53 C52 O15 119.0(5) . . ?
C53 C52 C51 122.6(5) . . ?
C52 C53 C54 117.1(6) . . ?
C52 C53 C153 122.7(5) . . ?
C54 C53 C153 120.2(5) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(5) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.3(6) . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 121.7(7) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C60 C57 H57 119.4 . . ?
C145 C57 H57 119.4 . . ?
C145 C57 C60 121.1(5) . . ?
C59 C58 C63 116.2(5) . . ?
C59 C58 C153 123.5(5) . . ?
C63 C58 C153 120.1(5) . . ?
C58 C59 O16 117.7(5) . . ?
C58 C59 C60 123.5(5) . . ?
C60 C59 O16 118.8(5) . . ?
C57 C60 C59 117.6(5) . . ?
C57 C60 C64 121.3(5) . . ?
C59 C60 C64 121.0(4) . . ?
O15 C61A H61A 105.7 . . ?
O15 C61A H61B 105.7 . . ?
O15 C61A C62A 127(3) . . ?
H61A C61A H61B 106.1 . . ?
C62A C61A H61A 105.7 . . ?
C62A C61A H61B 105.7 . . ?
O15 C61B H61C 110.3 . . ?
O15 C61B H61D 110.3 . . ?
O15 C61B C62B 107.0(12) . . ?
H61C C61B H61D 108.6 . . ?
C62B C61B H61C 110.3 . . ?
C62B C61B H61D 110.3 . . ?
O21A C62A O22A 150(5) . . ?
O21A C62A C61A 100(4) . . ?
O22A C62A C61A 110(2) . . ?
O21B C62B Na2 53.5(7) . . ?
O21B C62B O22B 112.2(17) . . ?
O21B C62B C61B 127.5(14) . . ?
O22B C62B Na2 152.7(13) . . ?
O22B C62B C61B 118.5(11) . . ?
C61B C62B Na2 83.8(7) . . ?
C58 C63 H63 119.4 . . ?
C145 C63 C58 121.2(6) . . ?
C145 C63 H63 119.4 . . ?
C42 C64 C60 111.0(4) . . ?
C42 C64 H64A 109.4 . . ?
C42 C64 H64B 109.4 . . ?
C60 C64 H64A 109.4 . . ?
C60 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O13 C65 H65A 109.9 . . ?
O13 C65 H65B 109.9 . . ?
O13 C65 C66 108.8(4) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O17 C66 C65 119.4(5) . . ?
O18 C66 Na2 149.9(4) . . ?
O18 C66 O17 123.6(5) . . ?
O18 C66 C65 116.8(5) . . ?
C65 C66 Na2 85.4(3) . . ?
O14 C67 H67A 108.9 . . ?
O14 C67 H67B 108.9 . . ?
O14 C67 C68 113.4(4) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
O19 C68 O20 124.2(5) . . ?
O19 C68 C67 124.5(5) . . ?
O20 C68 C67 111.2(4) . . ?
O16 C71 H71A 109.5 . . ?
O16 C71 H71B 109.5 . . ?
O16 C71 C72 110.9(5) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
O23 C72 C71 116.5(5) . . ?
O24 C72 O23 124.6(5) . . ?
O24 C72 C71 118.7(5) . . ?
C57 C145 H145 119.9 . . ?
C63 C145 C57 120.2(5) . . ?
C63 C145 H145 119.9 . . ?
C53 C153 H15A 109.5 . . ?
C53 C153 H15B 109.5 . . ?
C58 C153 C53 110.9(5) . . ?
C58 C153 H15A 109.5 . . ?
C58 C153 H15B 109.5 . . ?
H15A C153 H15B 108.0 . . ?
C1S S1 O1S 97.3(3) . . ?
C2S S1 O1S 105.6(4) . . ?
C2S S1 C1S 103.9(3) . . ?
O1S S15 C1S 89.4(4) . . ?
O1S S15 C2S 90.0(4) . . ?
C2S S15 C1S 79.7(4) . . ?
S1 C1S H1SD 109.5 . . ?
S1 C1S H1SE 109.5 . . ?
S1 C1S H1SF 109.5 . . ?
S15 C1S H1SA 109.5 . . ?
S15 C1S H1SB 109.5 . . ?
S15 C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1 C2S H2SD 109.5 . . ?
S1 C2S H2SE 109.5 . . ?
S1 C2S H2SF 109.5 . . ?
S15 C2S H2SA 109.5 . . ?
S15 C2S H2SB 109.5 . . ?
S15 C2S H2SC 109.5 . . ?
H2SD C2S H2SE 109.5 . . ?
H2SD C2S H2SF 109.5 . . ?
H2SE C2S H2SF 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O25 Na3 Na4 115.61(10) . . ?
O25 Na3 O29A 58.9(2) . . ?
O25 Na3 O33A 78.9(2) . . ?
O25 Na3 O38 147.27(12) . . ?
O25 Na3 O41 123.47(13) . . ?
O25 Na3 C102 50.78(17) . . ?
O26 Na3 Na4 107.78(10) . . ?
O26 Na3 O25 81.30(11) . . ?
O26 Na3 O28 138.39(12) . . ?
O26 Na3 O29A 75.9(3) . . ?
O26 Na3 O33A 143.6(2) . . ?
O26 Na3 O38 127.89(11) . . ?
O26 Na3 O41 64.70(11) . . ?
O26 Na3 C102 102.4(2) . . ?
O27 Na3 Na4 107.77(9) . . ?
O27 Na3 O25 136.60(12) . . ?
O27 Na3 O26 84.85(12) . . ?
O27 Na3 O28 82.64(11) . . ?
O27 Na3 O29A 153.2(3) . . ?
O27 Na3 O33A 129.8(2) . . ?
O27 Na3 O38 68.58(11) . . ?
O27 Na3 O41 85.69(13) . . ?
O27 Na3 C102 171.07(19) . . ?
O28 Na3 Na4 113.83(10) . . ?
O28 Na3 O25 81.10(11) . . ?
O28 Na3 O29A 124.1(3) . . ?
O28 Na3 O33A 67.45(19) . . ?
O28 Na3 O38 83.18(10) . . ?
O28 Na3 O41 152.30(12) . . ?
O28 Na3 C102 94.9(2) . . ?
O29A Na3 Na4 62.29(19) . . ?
O29B Na3 Na4 44.55(16) . . ?
O29B Na3 O25 71.10(18) . . ?
O29B Na3 O26 103.5(3) . . ?
O29B Na3 O27 152.29(18) . . ?
O29B Na3 O28 105.9(3) . . ?
O29B Na3 O38 86.0(2) . . ?
O29B Na3 O41 74.6(2) . . ?
O29B Na3 C102 21.1(2) . . ?
O33A Na3 Na4 56.1(2) . . ?
O33A Na3 O29A 67.7(3) . . ?
O33A Na3 O41 102.3(2) . . ?
O38 Na3 Na4 47.40(8) . . ?
O38 Na3 O29A 109.3(2) . . ?
O38 Na3 O33A 68.6(2) . . ?
O38 Na3 O41 69.18(11) . . ?
O38 Na3 C102 102.65(18) . . ?
O41 Na3 Na4 47.03(11) . . ?
O41 Na3 O29A 69.4(3) . . ?
O41 Na3 C102 92.7(2) . . ?
C102 Na3 Na4 65.30(16) . . ?
Na5 Na4 Na3 173.17(9) . . ?
O29B Na4 Na3 41.68(15) . . ?
O29B Na4 Na5 131.49(17) . . ?
O29B Na4 O38 85.0(2) . . ?
O29B Na4 O41 75.9(2) . . ?
O29B Na4 O47A 90.1(3) . . ?
O29B Na4 O51 166.1(3) . . ?
O29B Na4 O53 121.7(3) . . ?
O33A Na4 Na3 48.25(16) . . ?
O33A Na4 Na5 127.35(18) . . ?
O38 Na4 Na3 49.03(8) . . ?
O38 Na4 Na5 136.30(10) . . ?
O38 Na4 O33A 64.83(18) . . ?
O38 Na4 O47B 102.5(3) . . ?
O38 Na4 O53 139.41(16) . . ?
O38 Na4 O55B 161.9(3) . . ?
O41 Na4 Na3 51.35(10) . . ?
O41 Na4 Na5 131.29(14) . . ?
O41 Na4 O33A 98.81(19) . . ?
O41 Na4 O38 72.93(13) . . ?
O41 Na4 O47B 175.1(3) . . ?
O41 Na4 O53 84.01(15) . . ?
O41 Na4 O55B 117.6(2) . . ?
O47A Na4 Na3 129.9(2) . . ?
O47A Na4 Na5 43.8(2) . . ?
O47A Na4 O38 136.9(3) . . ?
O47A Na4 O41 146.5(3) . . ?
O47A Na4 O51 83.6(2) . . ?
O47A Na4 O53 77.7(2) . . ?
O47B Na4 Na3 124.4(2) . . ?
O47B Na4 Na5 53.3(2) . . ?
O47B Na4 O33A 77.5(3) . . ?
O47B Na4 O53 100.7(2) . . ?
O51 Na4 Na3 139.19(12) . . ?
O51 Na4 Na5 47.24(9) . . ?
O51 Na4 O33A 130.2(2) . . ?
O51 Na4 O38 91.22(13) . . ?
O51 Na4 O41 115.68(19) . . ?
O51 Na4 O47B 65.5(2) . . ?
O51 Na4 O53 69.02(14) . . ?
O51 Na4 O55B 96.4(2) . . ?
O53 Na4 Na3 132.67(13) . . ?
O53 Na4 Na5 47.95(10) . . ?
O53 Na4 O33A 153.73(19) . . ?
O55B Na4 Na3 124.3(2) . . ?
O55B Na4 Na5 49.1(2) . . ?
O55B Na4 O33A 98.0(3) . . ?
O55B Na4 O47B 66.4(3) . . ?
O55B Na4 O53 58.6(2) . . ?
O42 Na5 Na4 110.45(11) . . ?
O42 Na5 O43 82.16(14) . . ?
O42 Na5 O44 137.42(12) . . ?
O42 Na5 O45 84.13(14) . . ?
O42 Na5 O47B 63.1(3) . . ?
O42 Na5 O51 118.78(15) . . ?
O42 Na5 O53 148.01(15) . . ?
O42 Na5 O55B 88.0(2) . . ?
O42 Na5 C13A 49.94(13) . . ?
O43 Na5 Na4 111.66(9) . . ?
O43 Na5 O47B 87.9(3) . . ?
O43 Na5 O53 127.60(14) . . ?
O43 Na5 O55B 152.1(2) . . ?
O43 Na5 C13A 111.5(2) . . ?
O44 Na5 Na4 112.00(10) . . ?
O44 Na5 O43 79.54(12) . . ?
O44 Na5 O45 84.75(13) . . ?
O44 Na5 O47B 152.5(2) . . ?
O44 Na5 O51 88.45(14) . . ?
O44 Na5 O53 68.07(13) . . ?
O44 Na5 O55B 123.5(2) . . ?
O44 Na5 C13A 168.66(19) . . ?
O45 Na5 Na4 109.79(10) . . ?
O45 Na5 O43 138.55(13) . . ?
O45 Na5 O47B 119.7(2) . . ?
O45 Na5 O53 79.27(14) . . ?
O45 Na5 O55B 65.3(2) . . ?
O45 Na5 C13A 88.0(2) . . ?
O47A Na5 Na4 46.2(3) . . ?
O47A Na5 O42 69.0(3) . . ?
O47A Na5 O43 123.9(3) . . ?
O47A Na5 O44 150.6(3) . . ?
O47A Na5 O45 86.2(3) . . ?
O47A Na5 O51 85.9(3) . . ?
O47A Na5 O53 82.7(3) . . ?
O47A Na5 C13A 19.3(3) . . ?
O47B Na5 Na4 50.6(3) . . ?
O51 Na5 Na4 47.52(9) . . ?
O51 Na5 O43 67.08(12) . . ?
O51 Na5 O45 150.78(14) . . ?
O51 Na5 O47B 64.1(2) . . ?
O51 Na5 O53 71.84(14) . . ?
O51 Na5 O55B 95.7(2) . . ?
O51 Na5 C13A 93.7(2) . . ?
O53 Na5 Na4 52.09(12) . . ?
O53 Na5 O47B 102.3(3) . . ?
O53 Na5 O55B 60.3(2) . . ?
O53 Na5 C13A 102.00(16) . . ?
O55B Na5 Na4 48.2(2) . . ?
O55B Na5 O47B 64.4(3) . . ?
C13A Na5 Na4 62.46(14) . . ?
C73 O25 Na3 135.2(2) . . ?
C73 O25 C101 110.6(3) . . ?
C101 O25 Na3 114.0(2) . . ?
C81 O26 Na3 130.0(2) . . ?
C81 O26 C103 111.2(3) . . ?
C103 O26 Na3 118.8(3) . . ?
C88 O27 Na3 135.6(2) . . ?
C88 O27 C105 110.4(3) . . ?
C105 O27 Na3 113.8(3) . . ?
C95 O28 Na3 129.5(2) . . ?
C95 O28 C107 113.3(3) . . ?
C107 O28 Na3 116.0(2) . . ?
C1B O29A Na3 107.2(12) . . ?
Na3 O29B Na4 93.8(2) . . ?
C102 O29B Na3 119.3(5) . . ?
C102 O29B Na4 145.1(5) . . ?
C1B O30A H30A 109.5 . . ?
C102 O30B H30B 109.5 . . ?
Na3 O33A Na4 75.6(2) . . ?
C70A O33A Na3 116.5(6) . . ?
C70A O33A Na4 123.4(7) . . ?
Na4 O38 Na3 83.57(11) . . ?
C106 O38 Na3 112.0(3) . . ?
C106 O38 Na4 118.9(3) . . ?
Na4 O41 Na3 81.62(15) . . ?
C104 O41 Na3 112.8(3) . . ?
C104 O41 Na4 125.4(4) . . ?
C109 O42 Na5 133.4(3) . . ?
C109 O42 C137 109.4(3) . . ?
C137 O42 Na5 116.6(3) . . ?
C117 O43 Na5 132.1(3) . . ?
C117 O43 C139 111.5(4) . . ?
C139 O43 Na5 116.3(3) . . ?
C124 O44 Na5 135.5(2) . . ?
C124 O44 C141 112.0(3) . . ?
C141 O44 Na5 112.5(2) . . ?
C131 O45 Na5 127.1(3) . . ?
C131 O45 C143 114.3(3) . . ?
C143 O45 Na5 118.1(3) . . ?
C13A O46A H46A 109.5 . . ?
C13B O46B H46B 109.5 . . ?
Na5 O47A Na4 90.0(3) . . ?
C13A O47A Na4 132.3(8) . . ?
C13A O47A Na5 122.6(7) . . ?
Na4 O47B Na5 76.1(4) . . ?
C13B O47B Na4 122.6(11) . . ?
C13B O47B Na5 112.3(8) . . ?
Na5 O51 Na4 85.24(13) . . ?
C140 O51 Na4 136.9(3) . . ?
C140 O51 Na5 121.5(3) . . ?
C142 O52 H52 109.5 . . ?
Na5 O53 Na4 79.96(17) . . ?
C142 O53 Na4 124.6(3) . . ?
C142 O53 Na5 116.0(3) . . ?
C144 O54A H54A 109.5 . . ?
C1A O54B H54B 109.5 . . ?
Na4 O55B Na5 82.6(3) . . ?
C1A O55B Na4 143.3(8) . . ?
C1A O55B Na5 124.0(9) . . ?
O54B C1A C143 99.3(12) . . ?
O55B C1A O54B 141.8(15) . . ?
O55B C1A C143 116.3(10) . . ?
O29A C1B O30A 121.2(15) . . ?
O29A C1B C101 116.5(13) . . ?
O30A C1B C101 122.0(13) . . ?
O46A C13A Na5 167.4(5) . . ?
O46A C13A C137 107.5(6) . . ?
O47A C13A O46A 129.6(7) . . ?
O47A C13A C137 122.2(7) . . ?
C137 C13A Na5 84.4(4) . . ?
O46B C13B C137 116.3(10) . . ?
O47B C13B O46B 127.4(9) . . ?
O47B C13B C137 115.2(9) . . ?
O33A C70A O34A 132.8(10) . . ?
O33A C70A C107 119.4(6) . . ?
O34A C70A C107 106.9(7) . . ?
O33B C70B O34B 129.7(9) . . ?
O33B C70B C107 120.8(6) . . ?
O34B C70B C107 109.6(7) . . ?
C74 C73 O25 117.9(4) . . ?
C78 C73 O25 119.3(4) . . ?
C78 C73 C74 122.8(4) . . ?
C73 C74 C75 117.1(4) . . ?
C73 C74 C79 122.3(4) . . ?
C75 C74 C79 120.5(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.7(4) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(4) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.1(4) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 118.1(4) . . ?
C73 C78 C100 121.5(4) . . ?
C77 C78 C100 120.2(4) . . ?
C74 C79 H79A 109.6 . . ?
C74 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 C74 110.4(4) . . ?
C80 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C81 C80 C79 122.4(4) . . ?
C85 C80 C79 120.9(4) . . ?
C85 C80 C81 116.6(5) . . ?
C80 C81 O26 118.9(4) . . ?
C82 C81 O26 117.9(4) . . ?
C82 C81 C80 123.2(4) . . ?
C81 C82 C83 118.0(4) . . ?
C81 C82 C86 122.8(4) . . ?
C83 C82 C86 119.2(4) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.3(5) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 121.0(4) . . ?
C85 C84 H84 119.5 . . ?
C80 C85 H85 119.2 . . ?
C84 C85 C80 121.6(4) . . ?
C84 C85 H85 119.2 . . ?
C82 C86 H86A 109.3 . . ?
C82 C86 H86B 109.3 . . ?
C82 C86 C87 111.5(4) . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C88 C87 C86 121.9(4) . . ?
C92 C87 C86 120.7(4) . . ?
C92 C87 C88 117.3(4) . . ?
O27 C88 C87 119.0(4) . . ?
O27 C88 C89 118.3(4) . . ?
C89 C88 C87 122.7(4) . . ?
C88 C89 C90 117.3(4) . . ?
C88 C89 C93 121.5(4) . . ?
C90 C89 C93 121.2(4) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 C89 121.5(5) . . ?
C91 C90 H90 119.2 . . ?
C90 C91 H91 120.2 . . ?
C90 C91 C92 119.7(4) . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 121.0(5) . . ?
C87 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C89 C93 H93A 109.7 . . ?
C89 C93 H93B 109.7 . . ?
C89 C93 C94 109.7(3) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.7 . . ?
C94 C93 H93B 109.7 . . ?
C95 C94 C93 123.5(4) . . ?
C95 C94 C99 118.2(4) . . ?
C99 C94 C93 118.2(4) . . ?
C94 C95 O28 119.4(3) . . ?
C94 C95 C96 122.2(4) . . ?
C96 C95 O28 118.4(4) . . ?
C95 C96 C100 122.7(4) . . ?
C97 C96 C95 118.4(4) . . ?
C97 C96 C100 118.8(4) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.4(4) . . ?
C98 C97 H97 119.8 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.9(4) . . ?
C99 C98 H98 119.6 . . ?
C94 C99 H99 120.2 . . ?
C98 C99 C94 119.6(4) . . ?
C98 C99 H99 120.2 . . ?
C78 C100 H10A 109.6 . . ?
C78 C100 H10B 109.6 . . ?
C96 C100 C78 110.3(3) . . ?
C96 C100 H10A 109.6 . . ?
C96 C100 H10B 109.6 . . ?
H10A C100 H10B 108.1 . . ?
O25 C101 C1B 116.4(7) . . ?
O25 C101 H10C 110.0 . . ?
O25 C101 H10D 110.0 . . ?
O25 C101 H10E 108.2 . . ?
O25 C101 H10F 108.2 . . ?
O25 C101 C102 108.5(4) . . ?
C1B C101 H10E 108.2 . . ?
C1B C101 H10F 108.2 . . ?
H10C C101 H10D 108.4 . . ?
H10E C101 H10F 107.3 . . ?
C102 C101 H10C 110.0 . . ?
C102 C101 H10D 110.0 . . ?
O29B C102 O30B 128.2(7) . . ?
O29B C102 C101 124.3(6) . . ?
O30B C102 Na3 161.1(6) . . ?
O30B C102 C101 107.5(6) . . ?
C101 C102 Na3 86.7(3) . . ?
O26 C103 H10G 109.5 . . ?
O26 C103 H10H 109.5 . . ?
O26 C103 C104 110.9(3) . . ?
H10G C103 H10H 108.0 . . ?
C104 C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
O41 C104 O41A 117(2) . . ?
O41 C104 O41B 128.2(6) . . ?
O41 C104 C103 121.1(4) . . ?
O41A C104 C103 119(3) . . ?
O41B C104 C103 110.5(6) . . ?
O27 C105 H10I 109.0 . . ?
O27 C105 H10J 109.0 . . ?
O27 C105 C106 112.7(3) . . ?
H10I C105 H10J 107.8 . . ?
C106 C105 H10I 109.0 . . ?
C106 C105 H10J 109.0 . . ?
O37 C106 C105 111.8(4) . . ?
O38 C106 O37 126.1(4) . . ?
O38 C106 C105 122.1(4) . . ?
O28 C107 C70A 102.3(4) . . ?
O28 C107 C70B 115.2(5) . . ?
O28 C107 H10K 108.5 . . ?
O28 C107 H10L 108.5 . . ?
O28 C107 H10M 111.3 . . ?
O28 C107 H10N 111.3 . . ?
C70A C107 H10M 111.3 . . ?
C70A C107 H10N 111.3 . . ?
C70B C107 H10K 108.5 . . ?
C70B C107 H10L 108.5 . . ?
H10K C107 H10L 107.5 . . ?
H10M C107 H10N 109.2 . . ?
O42 C109 C110 117.5(6) . . ?
C114 C109 O42 119.7(6) . . ?
C114 C109 C110 122.8(6) . . ?
C109 C110 C115 122.8(5) . . ?
C111 C110 C109 116.3(8) . . ?
C111 C110 C115 120.8(8) . . ?
C110 C111 H111 118.9 . . ?
C112 C111 C110 122.2(10) . . ?
C112 C111 H111 118.9 . . ?
C111 C112 H112 120.2 . . ?
C111 C112 C113 119.7(7) . . ?
C113 C112 H112 120.2 . . ?
C112 C113 H113 119.5 . . ?
C112 C113 C114 121.0(9) . . ?
C114 C113 H113 119.5 . . ?
C109 C114 C113 117.6(9) . . ?
C109 C114 C136 122.2(5) . . ?
C113 C114 C136 120.2(8) . . ?
C110 C115 H11A 109.8 . . ?
C110 C115 H11B 109.8 . . ?
C110 C115 C116 109.6(4) . . ?
H11A C115 H11B 108.2 . . ?
C116 C115 H11A 109.8 . . ?
C116 C115 H11B 109.8 . . ?
C117 C116 C115 122.4(5) . . ?
C117 C116 C121 116.4(7) . . ?
C121 C116 C115 121.0(6) . . ?
C116 C117 O43 118.9(6) . . ?
C116 C117 C118 122.6(5) . . ?
C118 C117 O43 118.5(5) . . ?
C117 C118 C122 121.5(5) . . ?
C119 C118 C117 117.5(6) . . ?
C119 C118 C122 121.0(6) . . ?
C118 C119 H119 119.4 . . ?
C118 C119 C120 121.3(7) . . ?
C120 C119 H119 119.4 . . ?
C119 C120 H120 120.2 . . ?
C121 C120 C119 119.6(5) . . ?
C121 C120 H120 120.2 . . ?
C116 C121 H121 118.7 . . ?
C120 C121 C116 122.6(7) . . ?
C120 C121 H121 118.7 . . ?
C118 C122 H12A 109.1 . . ?
C118 C122 H12B 109.1 . . ?
C118 C122 C123 112.5(4) . . ?
H12A C122 H12B 107.8 . . ?
C123 C122 H12A 109.1 . . ?
C123 C122 H12B 109.1 . . ?
C124 C123 C122 122.2(4) . . ?
C124 C123 C128 116.3(6) . . ?
C128 C123 C122 121.4(6) . . ?
O44 C124 C125 117.2(4) . . ?
C123 C124 O44 119.2(4) . . ?
C123 C124 C125 123.6(4) . . ?
C124 C125 C129 121.3(4) . . ?
C126 C125 C124 115.9(6) . . ?
C126 C125 C129 122.6(6) . . ?
C125 C126 H126 119.3 . . ?
C127 C126 C125 121.4(7) . . ?
C127 C126 H126 119.3 . . ?
C126 C127 H127 119.8 . . ?
C126 C127 C128 120.3(5) . . ?
C128 C127 H127 119.8 . . ?
C123 C128 H128 119.1 . . ?
C127 C128 C123 121.9(7) . . ?
C127 C128 H128 119.1 . . ?
C125 C129 H12C 109.6 . . ?
C125 C129 H12D 109.6 . . ?
C125 C129 C130 110.1(4) . . ?
H12C C129 H12D 108.2 . . ?
C130 C129 H12C 109.6 . . ?
C130 C129 H12D 109.6 . . ?
C131 C130 C129 122.9(4) . . ?
C131 C130 C135 117.9(6) . . ?
C135 C130 C129 119.1(6) . . ?
C130 C131 O45 119.4(5) . . ?
C132 C131 O45 117.7(5) . . ?
C132 C131 C130 122.9(5) . . ?
C131 C132 C133 116.5(6) . . ?
C131 C132 C136 122.5(5) . . ?
C133 C132 C136 120.9(6) . . ?
C132 C133 H133 118.9 . . ?
C134 C133 C132 122.1(7) . . ?
C134 C133 H133 118.9 . . ?
C133 C134 H134 119.8 . . ?
C133 C134 C135 120.3(5) . . ?
C135 C134 H134 119.8 . . ?
C130 C135 H135 120.1 . . ?
C134 C135 C130 119.8(6) . . ?
C134 C135 H135 120.1 . . ?
C114 C136 C132 111.9(5) . . ?
C114 C136 H13A 109.2 . . ?
C114 C136 H13B 109.2 . . ?
C132 C136 H13A 109.2 . . ?
C132 C136 H13B 109.2 . . ?
H13A C136 H13B 107.9 . . ?
O42 C137 C13A 108.2(5) . . ?
O42 C137 C13B 115.4(6) . . ?
O42 C137 H13C 110.1 . . ?
O42 C137 H13D 110.1 . . ?
O42 C137 H13E 108.4 . . ?
O42 C137 H13F 108.4 . . ?
C13A C137 H13C 110.1 . . ?
C13A C137 H13D 110.1 . . ?
C13B C137 H13E 108.4 . . ?
C13B C137 H13F 108.4 . . ?
H13C C137 H13D 108.4 . . ?
H13E C137 H13F 107.5 . . ?
O43 C139 H13G 109.4 . . ?
O43 C139 H13H 109.4 . . ?
O43 C139 C140 111.1(4) . . ?
H13G C139 H13H 108.0 . . ?
C140 C139 H13G 109.4 . . ?
C140 C139 H13H 109.4 . . ?
O51 C140 C139 120.3(4) . . ?
O51 C140 O50 126.9(4) . . ?
O50 C140 C139 112.9(4) . . ?
O44 C141 H14A 109.7 . . ?
O44 C141 H14B 109.7 . . ?
O44 C141 C142 109.9(4) . . ?
H14A C141 H14B 108.2 . . ?
C142 C141 H14A 109.7 . . ?
C142 C141 H14B 109.7 . . ?
O52 C142 C141 112.1(5) . . ?
O53 C142 O52 127.1(5) . . ?
O53 C142 C141 120.5(4) . . ?
O45 C143 C1A 103.6(5) . . ?
O45 C143 H14C 107.4 . . ?
O45 C143 H14D 107.4 . . ?
O45 C143 H14E 111.0 . . ?
O45 C143 H14F 111.0 . . ?
O45 C143 C144 119.6(5) . . ?
C1A C143 H14E 111.0 . . ?
C1A C143 H14F 111.0 . . ?
H14C C143 H14D 106.9 . . ?
H14E C143 H14F 109.0 . . ?
C144 C143 H14C 107.4 . . ?
C144 C143 H14D 107.4 . . ?
O54A C144 C143 108.4(7) . . ?
O55A C144 O54A 124.8(9) . . ?
O55A C144 C143 126.6(8) . . ?
H4SA O4S H4SB 109.6 . . ?
H3SA O3S H3SB 104.5 . . ?
H2SG O2S H2SH 100.9 . . ?
C140 O50 H50 109.5 . . ?

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
Zn1 O5 C30 O6 -3.4(6) . . . . ?
Zn1 O5 C30 C29 172.9(4) . . . . ?
Zn1 O18 C66 Na2 29.2(9) . . . . ?
Zn1 O18 C66 O17 -21.2(7) . . . . ?
Zn1 O18 C66 C65 163.1(4) . . . . ?
Zn1 O23 C72 O24 -178.3(4) 2_767 . . . ?
Zn1 O23 C72 C71 -3.3(9) 2_767 . . . ?
Na1 O1 C1 C2 -87.7(5) . . . . ?
Na1 O1 C1 C6 93.8(5) . . . . ?
Na1 O1 C29 C30 -20.2(6) . . . . ?
Na1 O2 C9 C8 87.7(5) . . . . ?
Na1 O2 C9 C10 -94.4(5) . . . . ?
Na1 O2 C31 C32 7.5(7) . . . . ?
Na1 O3 C16 C15 89.6(5) . . . . ?
Na1 O3 C16 C17 -90.8(5) . . . . ?
Na1 O3 C33 C34 14.3(6) . . . . ?
Na1 O4 C23 C22 88.8(5) . . . . ?
Na1 O4 C23 C24 -88.7(5) . . . . ?
Na1 O4 C35 C36 108.2(5) . . . . ?
Na1 O5 C30 O6 -179.5(4) . . . . ?
Na1 O5 C30 C29 -3.1(7) . . . . ?
Na1 O7 C32 O8 -171.2(5) . . . . ?
Na1 O7 C32 C31 12.6(8) . . . . ?
Na1 O9 C34 O10A -178.7(7) . . . . ?
Na1 O9 C34 O10B 137.4(10) . . . . ?
Na1 O9 C34 C33 -19.8(10) . . . . ?
Na2 O13 C37 C38 -90.6(5) . . . . ?
Na2 O13 C37 C42 89.6(5) . . . . ?
Na2 O13 C65 C66 5.9(5) . . . . ?
Na2 O14 C45 C44 90.9(5) . . . . ?
Na2 O14 C45 C46 -84.5(5) . . . . ?
Na2 O14 C67 C68 105.8(4) . . . . ?
Na2 O15 C52 C51 88.2(6) . . . . ?
Na2 O15 C52 C53 -92.1(6) . . . . ?
Na2 O15 C61A C62A -15(10) . . . . ?
Na2 O15 C61B C62B -23(3) . . . . ?
Na2 O16 C59 C58 90.2(5) . . . . ?
Na2 O16 C59 C60 -92.1(5) . . . . ?
Na2 O16 C71 C72 -4.0(7) . . . . ?
Na2 O17 C66 O18 144.6(4) . . . . ?
Na2 O17 C66 C65 -39.8(6) . . . . ?
Na2 O21A C62A O22A -157(5) . . . . ?
Na2 O21A C62A C61A 18(5) . . . . ?
Na2 O21B C62B O22B -153.0(13) . . . . ?
Na2 O21B C62B C61B 43(2) . . . . ?
Na2 O24 C72 O23 -168.4(4) . . . . ?
Na2 O24 C72 C71 16.6(8) . . . . ?
O1 C1 C2 C3 -172.6(4) . . . . ?
O1 C1 C2 C7 10.3(6) . . . . ?
O1 C1 C6 C5 171.9(4) . . . . ?
O1 C1 C6 C28 -10.3(6) . . . . ?
O1 C29 C30 O5 15.4(7) . . . . ?
O1 C29 C30 O6 -168.1(5) . . . . ?
O2 C9 C10 C11 -173.3(4) . . . . ?
O2 C9 C10 C14 10.0(6) . . . . ?
O2 C31 C32 O7 -13.1(9) . . . . ?
O2 C31 C32 O8 170.2(5) . . . . ?
O3 C16 C17 C18 -174.3(5) . . . . ?
O3 C16 C17 C21 9.0(7) . . . . ?
O3 C33 C34 Na1 -10.5(5) . . . . ?
O3 C33 C34 O9 2.4(11) . . . . ?
O3 C33 C34 O10A 162.4(7) . . . . ?
O3 C33 C34 O10B -160.9(8) . . . . ?
O4 C23 C24 C25 -176.3(4) . . . . ?
O4 C23 C24 C28 6.1(6) . . . . ?
O4 C35 C36 O11 -15.4(9) . . . . ?
O4 C35 C36 O12 169.2(5) . . . . ?
O13 C37 C38 C39 -177.4(5) . . . . ?
O13 C37 C38 C43 7.3(7) . . . . ?
O13 C37 C42 C41 178.0(5) . . . . ?
O13 C37 C42 C64 -6.2(7) . . . . ?
O13 C65 C66 Na2 -4.2(4) . . . . ?
O13 C65 C66 O17 21.1(7) . . . . ?
O13 C65 C66 O18 -163.0(4) . . . . ?
O14 C45 C46 C47 -178.0(4) . . . . ?
O14 C45 C46 C50 4.7(7) . . . . ?
O14 C67 C68 O19 26.5(8) . . . . ?
O14 C67 C68 O20 -157.8(4) . . . . ?
O15 C52 C53 C54 -175.2(4) . . . . ?
O15 C52 C53 C153 7.7(7) . . . . ?
O15 C61A C62A O21A 0(8) . . . . ?
O15 C61A C62A O22A 177(8) . . . . ?
O15 C61B C62B Na2 16(2) . . . . ?
O15 C61B C62B O21B -17(3) . . . . ?
O15 C61B C62B O22B 179.6(19) . . . . ?
O16 C59 C60 C57 -172.0(4) . . . . ?
O16 C59 C60 C64 11.8(7) . . . . ?
O16 C71 C72 O23 177.3(5) . . . . ?
O16 C71 C72 O24 -7.3(8) . . . . ?
C1 O1 C29 C30 157.3(5) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C7 C8 98.2(5) . . . . ?
C1 C6 C28 C24 -95.3(5) . . . . ?
C2 C1 C6 C5 -6.5(7) . . . . ?
C2 C1 C6 C28 171.3(4) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C2 C7 C8 C9 -97.8(5) . . . . ?
C2 C7 C8 C13 78.8(5) . . . . ?
C3 C2 C7 C8 -78.9(5) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C4 C5 C6 C1 2.3(7) . . . . ?
C4 C5 C6 C28 -175.5(4) . . . . ?
C5 C6 C28 C24 82.4(5) . . . . ?
C6 C1 C2 C3 5.8(7) . . . . ?
C6 C1 C2 C7 -171.3(4) . . . . ?
C7 C2 C3 C4 176.4(4) . . . . ?
C7 C8 C9 O2 -10.6(6) . . . . ?
C7 C8 C9 C10 171.5(4) . . . . ?
C7 C8 C13 C12 -175.0(4) . . . . ?
C8 C9 C10 C11 4.6(6) . . . . ?
C8 C9 C10 C14 -172.2(4) . . . . ?
C9 O2 C31 C32 -174.3(5) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C14 C15 97.1(5) . . . . ?
C10 C11 C12 C13 -2.9(7) . . . . ?
C10 C14 C15 C16 -97.4(5) . . . . ?
C10 C14 C15 C20 81.3(6) . . . . ?
C11 C10 C14 C15 -79.5(5) . . . . ?
C11 C12 C13 C8 2.2(7) . . . . ?
C13 C8 C9 O2 172.7(4) . . . . ?
C13 C8 C9 C10 -5.2(6) . . . . ?
C14 C10 C11 C12 176.4(4) . . . . ?
C14 C15 C16 O3 -6.1(7) . . . . ?
C14 C15 C16 C17 174.3(5) . . . . ?
C14 C15 C20 C19 -177.2(6) . . . . ?
C15 C16 C17 C18 5.3(8) . . . . ?
C15 C16 C17 C21 -171.4(5) . . . . ?
C16 O3 C33 C34 -164.5(5) . . . . ?
C16 C15 C20 C19 1.6(9) . . . . ?
C16 C17 C18 C19 -3.3(9) . . . . ?
C16 C17 C21 C22 96.5(6) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
C17 C21 C22 C23 -100.1(6) . . . . ?
C17 C21 C22 C27 74.6(6) . . . . ?
C18 C17 C21 C22 -80.2(7) . . . . ?
C18 C19 C20 C15 0.4(10) . . . . ?
C20 C15 C16 O3 175.1(5) . . . . ?
C20 C15 C16 C17 -4.4(7) . . . . ?
C21 C17 C18 C19 173.4(6) . . . . ?
C21 C22 C23 O4 -9.7(6) . . . . ?
C21 C22 C23 C24 167.6(4) . . . . ?
C21 C22 C27 C26 -172.2(4) . . . . ?
C22 C23 C24 C25 6.4(6) . . . . ?
C22 C23 C24 C28 -171.3(4) . . . . ?
C23 O4 C35 C36 -84.6(6) . . . . ?
C23 C22 C27 C26 2.7(7) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C23 C24 C28 C6 99.6(5) . . . . ?
C24 C25 C26 C27 -2.9(7) . . . . ?
C25 C24 C28 C6 -78.0(5) . . . . ?
C25 C26 C27 C22 2.2(7) . . . . ?
C27 C22 C23 O4 175.6(4) . . . . ?
C27 C22 C23 C24 -7.1(6) . . . . ?
C28 C24 C25 C26 176.4(4) . . . . ?
C29 O1 C1 C2 95.3(5) . . . . ?
C29 O1 C1 C6 -83.2(5) . . . . ?
C31 O2 C9 C8 -90.2(5) . . . . ?
C31 O2 C9 C10 87.8(5) . . . . ?
C33 O3 C16 C15 -91.9(5) . . . . ?
C33 O3 C16 C17 87.7(5) . . . . ?
C35 O4 C23 C22 -75.2(5) . . . . ?
C35 O4 C23 C24 107.4(5) . . . . ?
C37 O13 C65 C66 -177.5(4) . . . . ?
C37 C38 C39 C40 -1.0(9) . . . . ?
C37 C38 C43 C44 98.7(6) . . . . ?
C37 C42 C64 C60 -100.5(5) . . . . ?
C38 C37 C42 C41 -1.7(8) . . . . ?
C38 C37 C42 C64 174.0(5) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C38 C43 C44 C45 -97.2(6) . . . . ?
C38 C43 C44 C49 74.6(6) . . . . ?
C39 C38 C43 C44 -76.6(7) . . . . ?
C39 C40 C41 C42 1.8(10) . . . . ?
C40 C41 C42 C37 -0.4(9) . . . . ?
C40 C41 C42 C64 -176.2(6) . . . . ?
C41 C42 C64 C60 75.1(6) . . . . ?
C42 C37 C38 C39 2.4(8) . . . . ?
C42 C37 C38 C43 -173.0(5) . . . . ?
C43 C38 C39 C40 174.4(6) . . . . ?
C43 C44 C45 O14 -10.8(7) . . . . ?
C43 C44 C45 C46 164.5(5) . . . . ?
C43 C44 C49 C48 -170.1(5) . . . . ?
C44 C45 C46 C47 6.7(7) . . . . ?
C44 C45 C46 C50 -170.6(5) . . . . ?
C45 O14 C67 C68 -88.4(6) . . . . ?
C45 C44 C49 C48 2.0(8) . . . . ?
C45 C46 C47 C48 -0.4(9) . . . . ?
C45 C46 C50 C51 103.1(6) . . . . ?
C46 C47 C48 C49 -4.7(10) . . . . ?
C46 C50 C51 C52 -96.8(7) . . . . ?
C46 C50 C51 C56 79.4(7) . . . . ?
C47 C46 C50 C51 -74.0(7) . . . . ?
C47 C48 C49 C44 3.9(9) . . . . ?
C49 C44 C45 O14 177.3(4) . . . . ?
C49 C44 C45 C46 -7.4(7) . . . . ?
C50 C46 C47 C48 176.8(6) . . . . ?
C50 C51 C52 O15 -8.4(8) . . . . ?
C50 C51 C52 C53 171.9(5) . . . . ?
C50 C51 C56 C55 -176.9(6) . . . . ?
C51 C52 C53 C54 4.4(8) . . . . ?
C51 C52 C53 C153 -172.7(5) . . . . ?
C52 O15 C61A C62A 159(7) . . . . ?
C52 O15 C61B C62B 159.2(17) . . . . ?
C52 C51 C56 C55 -0.6(10) . . . . ?
C52 C53 C54 C55 0.6(8) . . . . ?
C52 C53 C153 C58 96.2(6) . . . . ?
C53 C54 C55 C56 -5.4(9) . . . . ?
C54 C53 C153 C58 -80.9(6) . . . . ?
C54 C55 C56 C51 5.4(10) . . . . ?
C56 C51 C52 O15 175.2(5) . . . . ?
C56 C51 C52 C53 -4.4(8) . . . . ?
C57 C60 C64 C42 -81.6(6) . . . . ?
C58 C59 C60 C57 5.6(7) . . . . ?
C58 C59 C60 C64 -170.6(5) . . . . ?
C58 C63 C145 C57 3.8(10) . . . . ?
C59 O16 C71 C72 172.4(5) . . . . ?
C59 C58 C63 C145 -0.4(9) . . . . ?
C59 C58 C153 C53 -93.3(6) . . . . ?
C59 C60 C64 C42 94.4(5) . . . . ?
C60 C57 C145 C63 -2.7(9) . . . . ?
C61A O15 C52 C51 -84(5) . . . . ?
C61A O15 C52 C53 96(4) . . . . ?
C61B O15 C52 C51 -94.4(17) . . . . ?
C61B O15 C52 C53 85.2(17) . . . . ?
C63 C58 C59 O16 173.2(5) . . . . ?
C63 C58 C59 C60 -4.5(8) . . . . ?
C63 C58 C153 C53 81.7(6) . . . . ?
C65 O13 C37 C38 93.6(5) . . . . ?
C65 O13 C37 C42 -86.2(5) . . . . ?
C67 O14 C45 C44 -71.5(6) . . . . ?
C67 O14 C45 C46 113.1(5) . . . . ?
C71 O16 C59 C58 -85.5(6) . . . . ?
C71 O16 C59 C60 92.3(5) . . . . ?
C145 C57 C60 C59 -1.8(8) . . . . ?
C145 C57 C60 C64 174.3(5) . . . . ?
C153 C53 C54 C55 177.8(5) . . . . ?
C153 C58 C59 O16 -11.7(8) . . . . ?
C153 C58 C59 C60 170.7(5) . . . . ?
C153 C58 C63 C145 -175.7(6) . . . . ?
Na3 O25 C73 C74 90.9(4) . . . . ?
Na3 O25 C73 C78 -89.9(4) . . . . ?
Na3 O25 C101 C1B -33.9(9) . . . . ?
Na3 O25 C101 C102 0.0(6) . . . . ?
Na3 O26 C81 C80 -92.3(4) . . . . ?
Na3 O26 C81 C82 88.1(4) . . . . ?
Na3 O26 C103 C104 -21.4(6) . . . . ?
Na3 O27 C88 C87 -87.5(4) . . . . ?
Na3 O27 C88 C89 93.8(4) . . . . ?
Na3 O27 C105 C106 -29.5(5) . . . . ?
Na3 O28 C95 C94 -87.6(4) . . . . ?
Na3 O28 C95 C96 91.0(4) . . . . ?
Na3 O28 C107 C70A -44.9(5) . . . . ?
Na3 O28 C107 C70B -69.1(6) . . . . ?
Na3 O29A C1B O30A -142.1(16) . . . . ?
Na3 O29A C1B C101 43.7(17) . . . . ?
Na3 O29B C102 O30B -159.8(9) . . . . ?
Na3 O29B C102 C101 20.9(14) . . . . ?
Na3 O33A C70A O34A -160.0(10) . . . . ?
Na3 O33A C70A C107 7.3(10) . . . . ?
Na3 O38 C106 O37 -161.5(4) . . . . ?
Na3 O38 C106 C105 19.0(5) . . . . ?
Na3 O41 C104 O41A -133(4) . . . . ?
Na3 O41 C104 O41B -153.9(9) . . . . ?
Na3 O41 C104 C103 30.9(7) . . . . ?
Na4 O29B C102 Na3 159.6(19) . . . . ?
Na4 O29B C102 O30B 0(2) . . . . ?
Na4 O29B C102 C101 -179.5(8) . . . . ?
Na4 O33A C70A O34A -70.2(14) . . . . ?
Na4 O33A C70A C107 97.2(8) . . . . ?
Na4 O38 C106 O37 -66.6(5) . . . . ?
Na4 O38 C106 C105 113.9(4) . . . . ?
Na4 O41 C104 O41A -37(4) . . . . ?
Na4 O41 C104 O41B -57.9(12) . . . . ?
Na4 O41 C104 C103 126.8(5) . . . . ?
Na4 O47A C13A Na5 -125.5(14) . . . . ?
Na4 O47A C13A O46A 58.2(18) . . . . ?
Na4 O47A C13A C137 -132.9(9) . . . . ?
Na4 O47B C13B O46B -68(2) . . . . ?
Na4 O47B C13B C137 124.5(10) . . . . ?
Na4 O51 C140 C139 131.0(5) . . . . ?
Na4 O51 C140 O50 -49.4(9) . . . . ?
Na4 O53 C142 O52 -68.7(8) . . . . ?
Na4 O53 C142 C141 105.2(5) . . . . ?
Na4 O55B C1A O54B -43(4) . . . . ?
Na4 O55B C1A C143 113.7(13) . . . . ?
Na5 O42 C109 C110 92.7(5) . . . . ?
Na5 O42 C109 C114 -86.8(6) . . . . ?
Na5 O42 C137 C13A 10.5(8) . . . . ?
Na5 O42 C137 C13B -25.0(9) . . . . ?
Na5 O43 C117 C116 -89.5(5) . . . . ?
Na5 O43 C117 C118 91.2(6) . . . . ?
Na5 O43 C139 C140 -18.1(8) . . . . ?
Na5 O44 C124 C123 -93.0(5) . . . . ?
Na5 O44 C124 C125 90.5(5) . . . . ?
Na5 O44 C141 C142 -37.4(5) . . . . ?
Na5 O45 C131 C130 -88.2(5) . . . . ?
Na5 O45 C131 C132 90.4(5) . . . . ?
Na5 O45 C143 C1A -38.1(6) . . . . ?
Na5 O45 C143 C144 -107.4(5) . . . . ?
Na5 O47A C13A O46A -176.2(9) . . . . ?
Na5 O47A C13A C137 -7.3(16) . . . . ?
Na5 O47B C13B O46B -155.3(15) . . . . ?
Na5 O47B C13B C137 37.1(17) . . . . ?
Na5 O51 C140 C139 10.0(7) . . . . ?
Na5 O51 C140 O50 -170.3(4) . . . . ?
Na5 O53 C142 O52 -164.5(5) . . . . ?
Na5 O53 C142 C141 9.4(6) . . . . ?
Na5 O55B C1A O54B -174(2) . . . . ?
Na5 O55B C1A C143 -16.6(15) . . . . ?
Na5 C13A C137 O42 -7.2(5) . . . . ?
O25 C73 C74 C75 173.5(3) . . . . ?
O25 C73 C74 C79 -10.1(6) . . . . ?
O25 C73 C78 C77 -173.3(3) . . . . ?
O25 C73 C78 C100 10.2(6) . . . . ?
O25 C101 C102 Na3 0.0(4) . . . . ?
O25 C101 C102 O29B -13.2(12) . . . . ?
O25 C101 C102 O30B 167.4(7) . . . . ?
O26 C81 C82 C83 174.6(4) . . . . ?
O26 C81 C82 C86 -7.5(6) . . . . ?
O26 C103 C104 O41 -8.6(8) . . . . ?
O26 C103 C104 O41A 155(3) . . . . ?
O26 C103 C104 O41B 175.4(8) . . . . ?
O27 C88 C89 C90 170.3(3) . . . . ?
O27 C88 C89 C93 -11.3(5) . . . . ?
O27 C105 C106 O37 -173.9(4) . . . . ?
O27 C105 C106 O38 5.7(6) . . . . ?
O28 C95 C96 C97 176.9(3) . . . . ?
O28 C95 C96 C100 -4.4(5) . . . . ?
O29A C1B C101 O25 -13.0(19) . . . . ?
O30A C1B C101 O25 173.0(14) . . . . ?
O33A C70A C107 O28 23.6(9) . . . . ?
O33B C70B C107 O28 -14.3(11) . . . . ?
O34A C70A C107 O28 -166.1(7) . . . . ?
O34B C70B C107 O28 166.5(7) . . . . ?
O42 C109 C110 C111 172.6(4) . . . . ?
O42 C109 C110 C115 -10.6(7) . . . . ?
O42 C109 C114 C113 -172.4(4) . . . . ?
O42 C109 C114 C136 8.2(7) . . . . ?
O43 C117 C118 C119 176.6(4) . . . . ?
O43 C117 C118 C122 -3.0(7) . . . . ?
O43 C139 C140 O51 5.9(9) . . . . ?
O43 C139 C140 O50 -173.8(5) . . . . ?
O44 C124 C125 C126 169.5(4) . . . . ?
O44 C124 C125 C129 -14.1(6) . . . . ?
O44 C141 C142 O52 -166.4(4) . . . . ?
O44 C141 C142 O53 18.9(7) . . . . ?
O45 C131 C132 C133 175.9(5) . . . . ?
O45 C131 C132 C136 -8.0(8) . . . . ?
O45 C143 C144 O54A 173.1(6) . . . . ?
O45 C143 C144 O55A -12.5(12) . . . . ?
O46A C13A C137 O42 168.3(7) . . . . ?
O46B C13B C137 O42 179.3(11) . . . . ?
O47A C13A C137 O42 -2.7(14) . . . . ?
O47B C13B C137 O42 -11.5(18) . . . . ?
O54B C1A C143 O45 -159.2(10) . . . . ?
O55B C1A C143 O45 35.0(12) . . . . ?
C73 O25 C101 C1B 150.0(8) . . . . ?
C73 O25 C101 C102 -176.2(5) . . . . ?
C73 C74 C75 C76 1.0(6) . . . . ?
C73 C74 C79 C80 -93.6(5) . . . . ?
C73 C78 C100 C96 92.7(5) . . . . ?
C74 C73 C78 C77 5.9(6) . . . . ?
C74 C73 C78 C100 -170.6(4) . . . . ?
C74 C75 C76 C77 3.4(7) . . . . ?
C74 C79 C80 C81 98.7(5) . . . . ?
C74 C79 C80 C85 -78.2(5) . . . . ?
C75 C74 C79 C80 82.7(5) . . . . ?
C75 C76 C77 C78 -3.3(6) . . . . ?
C76 C77 C78 C73 -1.3(6) . . . . ?
C76 C77 C78 C100 175.3(4) . . . . ?
C77 C78 C100 C96 -83.8(4) . . . . ?
C78 C73 C74 C75 -5.7(6) . . . . ?
C78 C73 C74 C79 170.6(4) . . . . ?
C79 C74 C75 C76 -175.5(4) . . . . ?
C79 C80 C81 O26 8.9(6) . . . . ?
C79 C80 C81 C82 -171.5(4) . . . . ?
C79 C80 C85 C84 174.8(4) . . . . ?
C80 C81 C82 C83 -5.0(6) . . . . ?
C80 C81 C82 C86 173.0(4) . . . . ?
C81 O26 C103 C104 160.0(4) . . . . ?
C81 C80 C85 C84 -2.3(6) . . . . ?
C81 C82 C83 C84 1.1(6) . . . . ?
C81 C82 C86 C87 -100.3(5) . . . . ?
C82 C83 C84 C85 2.0(7) . . . . ?
C82 C86 C87 C88 94.1(5) . . . . ?
C82 C86 C87 C92 -83.5(5) . . . . ?
C83 C82 C86 C87 77.6(5) . . . . ?
C83 C84 C85 C80 -1.3(7) . . . . ?
C85 C80 C81 O26 -174.0(3) . . . . ?
C85 C80 C81 C82 5.5(6) . . . . ?
C86 C82 C83 C84 -176.9(4) . . . . ?
C86 C87 C88 O27 10.3(6) . . . . ?
C86 C87 C88 C89 -171.1(4) . . . . ?
C86 C87 C92 C91 177.8(4) . . . . ?
C87 C88 C89 C90 -8.3(6) . . . . ?
C87 C88 C89 C93 170.0(4) . . . . ?
C88 O27 C105 C106 154.5(4) . . . . ?
C88 C87 C92 C91 0.1(6) . . . . ?
C88 C89 C90 C91 3.3(6) . . . . ?
C88 C89 C93 C94 -91.8(5) . . . . ?
C89 C90 C91 C92 3.0(6) . . . . ?
C89 C93 C94 C95 99.8(5) . . . . ?
C89 C93 C94 C99 -76.7(5) . . . . ?
C90 C89 C93 C94 86.5(5) . . . . ?
C90 C91 C92 C87 -4.8(6) . . . . ?
C92 C87 C88 O27 -172.0(3) . . . . ?
C92 C87 C88 C89 6.6(6) . . . . ?
C93 C89 C90 C91 -175.0(4) . . . . ?
C93 C94 C95 O28 7.0(6) . . . . ?
C93 C94 C95 C96 -171.5(4) . . . . ?
C93 C94 C99 C98 174.7(4) . . . . ?
C94 C95 C96 C97 -4.5(6) . . . . ?
C94 C95 C96 C100 174.1(4) . . . . ?
C95 O28 C107 C70A 146.3(4) . . . . ?
C95 O28 C107 C70B 122.0(5) . . . . ?
C95 C94 C99 C98 -1.9(6) . . . . ?
C95 C96 C97 C98 1.0(6) . . . . ?
C95 C96 C100 C78 -102.1(4) . . . . ?
C96 C97 C98 C99 2.0(6) . . . . ?
C97 C96 C100 C78 76.5(4) . . . . ?
C97 C98 C99 C94 -1.5(6) . . . . ?
C99 C94 C95 O28 -176.5(3) . . . . ?
C99 C94 C95 C96 5.0(6) . . . . ?
C100 C96 C97 C98 -177.7(4) . . . . ?
C101 O25 C73 C74 -94.1(4) . . . . ?
C101 O25 C73 C78 85.2(4) . . . . ?
C103 O26 C81 C80 86.1(5) . . . . ?
C103 O26 C81 C82 -93.5(5) . . . . ?
C105 O27 C88 C87 87.2(4) . . . . ?
C105 O27 C88 C89 -91.4(4) . . . . ?
C107 O28 C95 C94 79.4(5) . . . . ?
C107 O28 C95 C96 -102.0(5) . . . . ?
C109 O42 C137 C13A -161.6(7) . . . . ?
C109 O42 C137 C13B 162.9(8) . . . . ?
C109 C110 C111 C112 2.8(8) . . . . ?
C109 C110 C115 C116 -95.9(6) . . . . ?
C109 C114 C136 C132 95.5(6) . . . . ?
C110 C109 C114 C113 8.2(7) . . . . ?
C110 C109 C114 C136 -171.2(5) . . . . ?
C110 C111 C112 C113 1.9(10) . . . . ?
C110 C115 C116 C117 96.3(6) . . . . ?
C110 C115 C116 C121 -77.4(7) . . . . ?
C111 C110 C115 C116 80.8(6) . . . . ?
C111 C112 C113 C114 -1.7(10) . . . . ?
C112 C113 C114 C109 -3.2(8) . . . . ?
C112 C113 C114 C136 176.2(6) . . . . ?
C113 C114 C136 C132 -83.8(6) . . . . ?
C114 C109 C110 C111 -8.0(7) . . . . ?
C114 C109 C110 C115 168.9(5) . . . . ?
C115 C110 C111 C112 -174.2(6) . . . . ?
C115 C116 C117 O43 10.9(8) . . . . ?
C115 C116 C117 C118 -169.9(5) . . . . ?
C115 C116 C121 C120 170.9(6) . . . . ?
C116 C117 C118 C119 -2.6(7) . . . . ?
C116 C117 C118 C122 177.7(5) . . . . ?
C117 O43 C139 C140 165.0(5) . . . . ?
C117 C116 C121 C120 -3.1(9) . . . . ?
C117 C118 C119 C120 0.0(7) . . . . ?
C117 C118 C122 C123 -100.2(6) . . . . ?
C118 C119 C120 C121 0.8(8) . . . . ?
C118 C122 C123 C124 90.9(5) . . . . ?
C118 C122 C123 C128 -85.9(6) . . . . ?
C119 C118 C122 C123 80.1(6) . . . . ?
C119 C120 C121 C116 0.8(9) . . . . ?
C121 C116 C117 O43 -175.2(5) . . . . ?
C121 C116 C117 C118 4.1(8) . . . . ?
C122 C118 C119 C120 179.7(5) . . . . ?
C122 C123 C124 O44 12.2(6) . . . . ?
C122 C123 C124 C125 -171.5(4) . . . . ?
C122 C123 C128 C127 178.2(5) . . . . ?
C123 C124 C125 C126 -6.9(6) . . . . ?
C123 C124 C125 C129 169.6(4) . . . . ?
C124 O44 C141 C142 142.7(4) . . . . ?
C124 C123 C128 C127 1.2(8) . . . . ?
C124 C125 C126 C127 1.6(7) . . . . ?
C124 C125 C129 C130 -91.4(5) . . . . ?
C125 C126 C127 C128 4.7(9) . . . . ?
C125 C129 C130 C131 103.0(6) . . . . ?
C125 C129 C130 C135 -73.0(6) . . . . ?
C126 C125 C129 C130 84.8(6) . . . . ?
C126 C127 C128 C123 -6.2(9) . . . . ?
C128 C123 C124 O44 -170.8(4) . . . . ?
C128 C123 C124 C125 5.5(7) . . . . ?
C129 C125 C126 C127 -174.8(5) . . . . ?
C129 C130 C131 O45 8.8(7) . . . . ?
C129 C130 C131 C132 -169.7(5) . . . . ?
C129 C130 C135 C134 174.0(5) . . . . ?
C130 C131 C132 C133 -5.5(8) . . . . ?
C130 C131 C132 C136 170.5(6) . . . . ?
C131 O45 C143 C1A 149.8(6) . . . . ?
C131 O45 C143 C144 80.4(7) . . . . ?
C131 C130 C135 C134 -2.2(8) . . . . ?
C131 C132 C133 C134 0.7(10) . . . . ?
C131 C132 C136 C114 -100.2(7) . . . . ?
C132 C133 C134 C135 3.2(12) . . . . ?
C133 C132 C136 C114 75.7(7) . . . . ?
C133 C134 C135 C130 -2.4(10) . . . . ?
C135 C130 C131 O45 -175.2(4) . . . . ?
C135 C130 C131 C132 6.3(7) . . . . ?
C136 C132 C133 C134 -175.5(7) . . . . ?
C137 O42 C109 C110 -97.1(6) . . . . ?
C137 O42 C109 C114 83.5(6) . . . . ?
C139 O43 C117 C116 86.7(6) . . . . ?
C139 O43 C117 C118 -92.6(6) . . . . ?
C141 O44 C124 C123 86.9(5) . . . . ?
C141 O44 C124 C125 -89.7(5) . . . . ?
C143 O45 C131 C130 83.1(6) . . . . ?
C143 O45 C131 C132 -98.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.064 0.404 0.420 135.8 40.0 '1 C2H6S1O1'
2 0.064 0.596 0.580 135.8 40.1 '1 C2H6S1O1'
3 0.500 0.500 1.000 1034.8 357.2 '8 C2H6S1O1'
4 0.373 0.938 0.574 23.7 6.9 '0.7 H2O'
5 0.627 0.062 0.426 23.7 6.8 '0.7 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_compd_1             
;
PROBLEM: D-H Without Acceptor       O8       --H8       .     Please Check 
RESPONSE: All hydrogen positions were carefully checked to guarantee correct
hydrogen bonding directionality and network. Possibly, highly disordered and
not-modeled solvent molecules can be interacting with this group.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_compd_2
_database_code_depnum_ccdc_archive 'CCDC 2000512'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         
'C216 H198 Na12 O97 Zn16, 6(C2 H6 O S), 8(H2 O) [+ solvent]'
_chemical_formula_sum            'C228 H250 Na12 O111 S6 Zn16 [+ solvent]'
_chemical_formula_weight         6280.77
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55644 0.70457 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.13798 0.12244 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x,y,-z+1/2
4 -x,-y,z
5 -x,-y,-z
6 -x,y,z-1/2
7 x,-y,z-1/2
8 x,y,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1
11 -x+1/2,y+1/2,-z+1
12 -x+1/2,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 -x+1/2,y+1/2,z
15 x+1/2,-y+1/2,z
16 x+1/2,y+1/2,-z+1/2

_symmetry_Int_Tables_number      72
_cell_length_a                   38.7960(16)
_cell_length_b                   19.3541(8)
_cell_length_c                   34.5194(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25919.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.99
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0844 after correction.
The Ratio of minimum to maximum transmission is 0.7321.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             12856.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0160
-1.00 0.00 0.00 0.0040
0.00 0.00 -1.00 0.3980
0.00 0.00 1.00 0.0690
1.00 1.00 0.00 0.0090
-1.00 -1.00 0.00 0.0120
0.00 -1.00 0.00 0.0200
0.00 1.00 0.00 0.0110

_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.020
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9944
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            96201
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9944
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.52
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'ruker PHOTON II CPA'
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              46
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                6441
_reflns_number_total             12107
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker AXS Inc. (2018) APEX3 (Version 2018.9)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.9912
_refine_diff_density_min         -2.3942
_refine_diff_density_rms         0.2868
_refine_ls_d_res_high            0.8284
_refine_ls_d_res_low             19.3980
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.5991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    143
_refine_ls_number_parameters     941
_refine_ls_number_reflns         12107
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.2321
_refine_ls_R_factor_gt           0.1771
_refine_ls_restrained_S_all      1.5822
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4304
_refine_ls_wR_factor_ref         0.4770
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups, All O(H,H,H) groups
2. Shared sites
{Na7, Zn7}
{Na6, Zn6}
3. Restrained distances
 C50-C49 = C49-C48 = C51-C50 = C45-C44 = C46-C44 = C47-C46
 1.39 with sigma of 0.02
 O20-C58 = O21-C58
 1.25 with sigma of 0.02
 O15-C57 = O15-C48
 1.4 with sigma of 0.02
 C58-C57
 1.45 with sigma of 0.02
 S2-C3SD
 1.89 with sigma of 0.02
 O2SD-S2
 1.69 with sigma of 0.02
 O2SD-C3SD
 2.79 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O11B \\sim O12 \\sim C35B \\sim C36: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O15 \\sim O21 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O3 \\sim O9A \\sim O10A \\sim C34 \\sim C33A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13 \\sim O16A \\sim O17A \\sim C53B \\sim C54: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C37 \\sim C38 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C57 \\sim C58: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S2 \\sim O2SD \\sim C3SD: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O1W) = Uanis(O4W)
Uanis(Na6) = Uanis(Zn6)
Uanis(Na7) = Uanis(Zn7)
Uanis(O7) = Uanis(O9A) = Uanis(O9B)
Uanis(C56) = Uanis(C35A) = Uanis(C35B)
Uanis(O5B) = Uanis(O5A)
5. Rigid body (RIGU) restrains
 C48, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O2SD, C3SD
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C33B)=Sof(H33a)=Sof(H33b)=1-FVAR(1)
 Sof(C33A)=Sof(H33c)=Sof(H33d)=FVAR(1)
 Fixed Sof: Zn3A(0.4) Zn6(0.5) Zn7(0.5) Zn3B(0.1) Na6(0.5) Na7(0.5)
 H1Oa(0.125) H1Ob(0.125) H1Oc(0.25) H2Wa(0.5) H2Wb(0.5) H3Wa(0.5) O5B(0.5)
 O9A(0.5) O10A(0.5) O11B(0.5) O16A(0.5) O16B(0.5) O17A(0.5) O18(0.5) O10B(0.5)
 O20(0.5) O9B(0.5) O5A(0.5) O11A(0.5) O17B(0.5) C55(0.5) H55a(0.5) H55b(0.5)
 C35B(0.5) H35a(0.5) H35b(0.5) C53B(0.5) H53a(0.5) H53b(0.5) C53A(0.5)
 H53c(0.5) H53d(0.5) C35A(0.5) H35c(0.5) H35d(0.5) S1B(0.5) S1A(0.5) H1Sd(0.5)
 H1Se(0.5) H1Sf(0.5) H1Sa(0.5) H1Sb(0.5) H1Sc(0.5) H2Sd(0.5) H2Se(0.5)
 H2Sf(0.5) H2Sa(0.5) H2Sb(0.5) H2Sc(0.5)
7.a Riding coordinates:
 O1O(H1Oa,H1Ob,H1Oc), O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb), O1W(H1Wa,H1Wb), O22(H22),
  O4W(H4Wa,H4Wb), C57(H57)
7.b Free rotating group:
 O1S(H1Sg,H1Sh), O2S(H2Sg,H2Sh)
7.c Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C7(H7a,H7b), C14(H14a,H14b), C21(H21a,H21b), C28(H28a,H28b),
 C29(H29a,H29b), C31(H31a,H31b), C35B(H35a,H35b), C43(H43a,H43b), C52(H52a,
 H52b), C53B(H53a,H53b), C33B(H33a,H33b), C53A(H53c,H53d), C35A(H35c,H35d),
 C33A(H33c,H33d)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19),
 C20(H20), C25(H25), C26(H26), C27(H27), C39(H39), C40(H40), C41(H41), C46(H46),
  C47(H47), C50(H50), C51(H51)
7.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C9(C10,C11,C12,C13,C8), C16(C17,C18,C19,C20,C15), C23(C24,
 C25,C26,C27,C22), C38(C39,C40,C41,C42,C37)
7.f Idealised Me refined as rotating group:
 C1SD(H1Sd,H1Se,H1Sf), C1SD(H1Sa,H1Sb,H1Sc), C2SD(H2Sd,H2Se,H2Sf), C2SD(H2Sa,
 H2Sb,H2Sc), C3SD(H3Sa,H3Sb,H3Sc)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 0.51851(13) 0.2389(3) 0.5 0.0564(16) Uani 1.000000 2 S T P .
Zn2 Zn 0.55052(8) 0.60435(18) 0.38138(9) 0.0488(12) Uani 1.000000 1 . . . .
Zn3A Zn 0.62368(10) 0.45246(15) 0.5 0.0592(9) Uani 0.800000 2 S T P 1
Zn4 Zn 0.54130(10) 0.41249(19) 0.5 0.0915(11) Uani 1.000000 2 S T P .
Zn5 Zn 0.5 0.5 0.43568(9) 0.0902(11) Uani 1.000000 2 S T P .
Zn6 Zn 0.48537(13) 0.6583(3) 0.42702(12) 0.1205(16) Uani 0.500000 1 . . . .
Zn7 Zn 0.42290(12) 0.5261(2) 0.42785(11) 0.1124(14) Uani 0.500000 1 . . . .
Zn3B Zn 0.6548(6) 0.4471(7) 0.5 0.086(5) Uani 0.200000 2 S T P 2
Na1 Na 0.58899(12) 0.3218(2) 0.36027(12) 0.0538(11) Uani 1.000000 1 . . . .
Na2 Na 0.62532(18) 0.7506(3) 0.5 0.0512(15) Uani 1.000000 2 S T P .
Na3 Na 0.5558(6) 0.6133(13) 0.5 0.213(11) Uani 1.000000 2 S T P .
Na6 Na 0.48537(13) 0.6583(3) 0.42702(12) 0.1205(16) Uani 0.500000 1 . . . .
Na7 Na 0.42290(12) 0.5261(2) 0.42785(11) 0.1124(14) Uani 0.500000 1 . . . .
O1 O 0.5543(2) 0.2723(4) 0.3062(2) 0.052(2) Uani 1.000000 1 . . . .
O1O O 0.5 0.5 0.5 0.063(5) Uani 1.000000 4 S T P .
H1Oa H 0.5256 0.5 0.5 0.094(7) Uiso 0.250000 2 RS T P .
H1Ob H 0.4963 0.45 0.5 0.094(7) Uiso 0.250000 2 RS T P .
H1Oc H 0.4831 0.4709 0.5142 0.094(7) Uiso 0.250000 1 R . . .
O2 O 0.6102(2) 0.3942(4) 0.3040(2) 0.0500(18) Uani 1.000000 1 . . . .
O2W O 0.5 0.5 0.3696(5) 0.149(9) Uani 1.000000 2 S T P .
H2Wa H 0.5196 0.5194 0.3550(5) 0.224(14) Uiso 0.500000 1 R . . .
H2Wb H 0.491 0.5404 0.3551(5) 0.224(14) Uiso 0.500000 1 R . . .
O3 O 0.6519(2) 0.3192(4) 0.3686(3) 0.063(2) Uani 1.000000 1 . U . .
O3W O 0.5824(5) 0.3442(10) 0.5 0.106(6) Uani 1.000000 2 S T P .
H3Wa H 0.5969(5) 0.3511(10) 0.5235 0.159(9) Uiso 0.500000 1 R . . .
H3Wb H 0.5731(5) 0.2964(10) 0.5 0.159(9) Uiso 1.000000 2 RS T P .
O4 O 0.5951(2) 0.1955(4) 0.3723(2) 0.054(2) Uani 1.000000 1 . . . .
O5B O 0.5299(6) 0.3190(13) 0.3748(7) 0.088(6) Uani 0.500000 1 . . . 2
O6 O 0.4781(3) 0.3445(6) 0.3454(3) 0.082(3) Uani 1.000000 1 . . . .
O1W O 0.3832(6) 0.4536(13) 0.4202(7) 0.211(7) Uani 1.000000 1 . . . .
H1Wa H 0.3892(6) 0.4131(13) 0.4289(7) 0.316(11) Uiso 1.000000 1 R . . .
H1Wb H 0.3801(6) 0.4474(13) 0.3955(7) 0.316(11) Uiso 1.000000 1 R . . .
O8 O 0.5711(3) 0.5435(6) 0.3426(2) 0.086(3) Uani 1.000000 1 . . . .
O9A O 0.6139(11) 0.3900(15) 0.4199(7) 0.128(4) Uani 0.500000 1 . U . 1
O10A O 0.6461(6) 0.3894(12) 0.4681(6) 0.090(6) Uani 0.500000 1 . U . 1
O11B O 0.5546(6) 0.2768(11) 0.4173(7) 0.085(6) Uani 0.500000 1 . U . 1
O12 O 0.5461(4) 0.1977(7) 0.4590(4) 0.114(4) Uani 1.000000 1 . U . .
O13 O 0.6449(3) 0.7825(5) 0.4344(2) 0.070(3) Uani 1.000000 1 . U . .
O14 O 0.6085(3) 0.8726(6) 0.5 0.060(3) Uani 1.000000 2 S T P .
O15 O 0.6828(4) 0.6982(7) 0.5 0.089(4) Uani 1.000000 2 DS TU P .
O16A O 0.6108(6) 0.6710(9) 0.4403(5) 0.073(5) Uani 0.500000 1 . U . 1
O16B O 0.5857(6) 0.7314(15) 0.4349(8) 0.119(11) Uani 0.500000 1 . . . 2
O17A O 0.5811(6) 0.6867(14) 0.3866(5) 0.065(6) Uani 0.500000 1 . U . 1
O18 O 0.5651(5) 0.7706(10) 0.4847(5) 0.076(5) Uani 0.500000 1 . . . .
O19 O 0.5195(3) 0.8284(7) 0.5 0.072(4) Uani 1.000000 2 S T P .
O10B O 0.6425(6) 0.4359(11) 0.4435(6) 0.076(5) Uani 0.500000 1 . . . 2
O21 O 0.6547(6) 0.5330(8) 0.5 0.117(6) Uani 1.000000 2 DS TU P .
O22 O 0.4628(3) 0.5784(6) 0.4391(3) 0.084(3) Uani 1.000000 1 . . . .
H22 H 0.4509(3) 0.6043(6) 0.4182(3) 0.126(5) Uiso 1.000000 1 R . . .
O23 O 0.5061(8) 0.3330(11) 0.5 0.164(10) Uani 1.000000 2 S T P .
O24 O 0.5378(4) 0.5749(9) 0.4288(3) 0.132(6) Uani 1.000000 1 . . . .
O25 O 0.5798(5) 0.4826(11) 0.5 0.122(7) Uani 1.000000 2 S T P .
O20 O 0.6293(5) 0.6308(9) 0.5177(5) 0.074(5) Uani 0.500000 1 D . . 1
O9B O 0.6200(10) 0.3256(16) 0.4333(6) 0.128(4) Uani 0.500000 1 . . . 2
O7 O 0.5836(5) 0.4451(7) 0.3690(3) 0.128(4) Uani 1.000000 1 . . . 2
O5A O 0.5284(7) 0.3620(13) 0.3601(7) 0.088(6) Uani 0.500000 1 . . . 1
O11A O 0.5824(8) 0.273(2) 0.4379(8) 0.141(14) Uani 0.500000 1 . . . 2
O17B O 0.5951(7) 0.6553(11) 0.3872(7) 0.067(6) Uani 0.500000 1 . . . 2
O4W O 0.5192(6) 0.7318(13) 0.4275(7) 0.211(7) Uani 1.000000 1 . . . .
H4Wa H 0.5395(6) 0.7150(13) 0.4328(7) 0.316(11) Uiso 1.000000 1 R . . .
H4Wb H 0.5091(6) 0.7642(13) 0.4467(7) 0.316(11) Uiso 1.000000 1 R . . .
C1 C 0.5614(2) 0.2339(4) 0.27283(16) 0.058(3) Uani 1.000000 1 . . . .
C2 C 0.5592(3) 0.1623(4) 0.2740(2) 0.069(4) Uani 1.000000 1 G . . .
C3 C 0.5623(3) 0.1242(4) 0.2400(3) 0.094(6) Uani 1.000000 1 G . . .
H3 H 0.5608(3) 0.0752(4) 0.2408(3) 0.112(7) Uiso 1.000000 1 R . . .
C4 C 0.5675(3) 0.1577(5) 0.2049(2) 0.092(6) Uani 1.000000 1 G . . .
H4 H 0.5696(3) 0.1317(5) 0.1817(2) 0.111(7) Uiso 1.000000 1 R . . .
C5 C 0.5697(3) 0.2294(5) 0.20376(16) 0.077(5) Uani 1.000000 1 G . . .
H5 H 0.5733(3) 0.2523(5) 0.17976(16) 0.092(5) Uiso 1.000000 1 R . . .
C6 C 0.5666(2) 0.2675(4) 0.2377(2) 0.065(4) Uani 1.000000 1 G . . .
C55 C 0.5719(6) 0.8834(12) 0.4885(6) 0.055(6) Uani 0.500000 1 . . . .
H55a H 0.5703(6) 0.8906(12) 0.4602(6) 0.066(7) Uiso 0.500000 1 R . . .
H55b H 0.5624(6) 0.9248(12) 0.5016(6) 0.066(7) Uiso 0.500000 1 R . . .
C7 C 0.5731(4) 0.3459(7) 0.2368(3) 0.066(4) Uani 1.000000 1 . . . .
H7a H 0.5621(4) 0.3658(7) 0.2135(3) 0.079(5) Uiso 1.000000 1 R . . .
H7b H 0.5623(4) 0.3674(7) 0.2598(3) 0.079(5) Uiso 1.000000 1 R . . .
C9 C 0.6294(2) 0.3809(4) 0.27047(18) 0.055(3) Uani 1.000000 1 . . . .
C10 C 0.6648(2) 0.3916(5) 0.2701(3) 0.078(5) Uani 1.000000 1 G . . .
C11 C 0.68318(19) 0.3852(5) 0.2357(4) 0.105(7) Uani 1.000000 1 G . . .
H11 H 0.70739(19) 0.3925(5) 0.2355(4) 0.126(9) Uiso 1.000000 1 R . . .
C12 C 0.6661(3) 0.3681(5) 0.2017(3) 0.095(6) Uani 1.000000 1 G . . .
H12 H 0.6786(3) 0.3637(5) 0.1782(3) 0.114(8) Uiso 1.000000 1 R . . .
C13 C 0.6307(3) 0.3574(5) 0.20199(18) 0.084(5) Uani 1.000000 1 G . . .
H13 H 0.6190(3) 0.3458(5) 0.17870(18) 0.101(6) Uiso 1.000000 1 R . . .
C8 C 0.61232(19) 0.3639(4) 0.2364(2) 0.061(3) Uani 1.000000 1 G . . .
C14 C 0.6845(4) 0.4008(8) 0.3070(6) 0.093(6) Uani 1.000000 1 . . . .
H14a H 0.7042(4) 0.4321(8) 0.3025(6) 0.112(7) Uiso 1.000000 1 R . . .
H14b H 0.6694(4) 0.4224(8) 0.3267(6) 0.112(7) Uiso 1.000000 1 R . . .
C16 C 0.67947(18) 0.2916(5) 0.3493(2) 0.065(4) Uani 1.000000 1 . . . .
C17 C 0.6907(2) 0.2256(4) 0.3590(2) 0.071(4) Uani 1.000000 1 G . . .
C18 C 0.7203(2) 0.1988(4) 0.3421(3) 0.078(5) Uani 1.000000 1 G . . .
H18 H 0.7279(2) 0.1537(4) 0.3487(3) 0.094(5) Uiso 1.000000 1 R . . .
C19 C 0.73873(19) 0.2379(5) 0.3154(3) 0.085(5) Uani 1.000000 1 G . . .
H19 H 0.75898(19) 0.2196(5) 0.3039(3) 0.102(6) Uiso 1.000000 1 R . . .
C20 C 0.7275(2) 0.3039(5) 0.3057(3) 0.080(5) Uani 1.000000 1 G . . .
H20 H 0.7401(2) 0.3306(5) 0.2875(3) 0.096(5) Uiso 1.000000 1 R . . .
C15 C 0.6979(2) 0.3307(4) 0.3226(3) 0.071(4) Uani 1.000000 1 G . . .
C21 C 0.6694(4) 0.1795(8) 0.3845(3) 0.068(4) Uani 1.000000 1 . . . .
H21a H 0.6847(4) 0.1519(8) 0.4015(3) 0.082(4) Uiso 1.000000 1 R . . .
H21b H 0.6543(4) 0.2080(8) 0.4012(3) 0.082(4) Uiso 1.000000 1 R . . .
C23 C 0.6122(2) 0.1437(3) 0.35207(19) 0.053(3) Uani 1.000000 1 . . . .
C24 C 0.59378(19) 0.1027(4) 0.3263(2) 0.060(3) Uani 1.000000 1 G . . .
C25 C 0.6100(3) 0.0480(4) 0.3075(2) 0.077(4) Uani 1.000000 1 G . . .
H25 H 0.5974(3) 0.0201(4) 0.2899(2) 0.092(5) Uiso 1.000000 1 R . . .
C26 C 0.6446(3) 0.0343(4) 0.3146(2) 0.078(4) Uani 1.000000 1 G . . .
H26 H 0.6556(3) -0.0030(4) 0.3018(2) 0.094(5) Uiso 1.000000 1 R . . .
C27 C 0.6630(2) 0.0753(5) 0.3404(2) 0.078(5) Uani 1.000000 1 G . . .
H27 H 0.6866(2) 0.0659(5) 0.3452(2) 0.094(6) Uiso 1.000000 1 R . . .
C22 C 0.6468(2) 0.1299(4) 0.35911(19) 0.061(3) Uani 1.000000 1 G . . .
C28 C 0.5583(4) 0.1249(8) 0.3134(4) 0.078(5) Uani 1.000000 1 . . . .
H28a H 0.5483(4) 0.1562(8) 0.3331(4) 0.094(5) Uiso 1.000000 1 R . . .
H28b H 0.5433(4) 0.0838(8) 0.3114(4) 0.094(5) Uiso 1.000000 1 R . . .
C29 C 0.5184(4) 0.2867(9) 0.3089(3) 0.072(4) Uani 1.000000 1 . . . .
H29a H 0.5110(4) 0.3099(9) 0.2847(3) 0.087(5) Uiso 1.000000 1 R . . .
H29b H 0.5058(4) 0.2422(9) 0.3104(3) 0.087(5) Uiso 1.000000 1 R . . .
C30 C 0.5081(4) 0.3292(7) 0.3415(4) 0.067(4) Uani 1.000000 1 . . . .
C31 C 0.5996(5) 0.4646(7) 0.3053(4) 0.076(4) Uani 1.000000 1 . . . .
H31a H 0.6200(5) 0.4942(7) 0.3012(4) 0.091(5) Uiso 1.000000 1 R . . .
H31b H 0.5835(5) 0.4731(7) 0.2836(4) 0.091(5) Uiso 1.000000 1 R . . .
C32 C 0.5827(4) 0.4858(7) 0.3415(3) 0.058(3) Uani 1.000000 1 . . . .
C34 C 0.6401(5) 0.3751(10) 0.4290(5) 0.087(5) Uani 1.000000 1 . U . .
C35B C 0.5893(7) 0.1723(13) 0.4125(7) 0.055(3) Uani 0.500000 1 . U . 2
H35a H 0.5822(7) 0.1232(13) 0.4126(7) 0.066(4) Uiso 0.500000 1 R . . 2
H35b H 0.6109(7) 0.1766(13) 0.4276(7) 0.066(4) Uiso 0.500000 1 R . . 2
C36 C 0.5615(4) 0.2165(8) 0.4305(4) 0.064(3) Uani 1.000000 1 . U . .
C38 C 0.7046(3) 0.7944(5) 0.4162(3) 0.106(6) Uani 1.000000 1 . U . .
C39 C 0.7308(3) 0.8355(8) 0.4012(3) 0.110(7) Uani 1.000000 1 G . . .
H39 H 0.7530(3) 0.8164(8) 0.3967(3) 0.132(9) Uiso 1.000000 1 R . . .
C40 C 0.7246(3) 0.9046(7) 0.3929(3) 0.127(8) Uani 1.000000 1 G U . .
H40 H 0.7425(3) 0.9327(7) 0.3826(3) 0.153(10) Uiso 1.000000 1 R . . .
C41 C 0.6921(4) 0.9327(5) 0.3995(3) 0.123(7) Uani 1.000000 1 G U . .
H41 H 0.6878(4) 0.9799(5) 0.3937(3) 0.148(8) Uiso 1.000000 1 R . . .
C42 C 0.6659(3) 0.8916(6) 0.4144(3) 0.098(5) Uani 1.000000 1 G U . .
C37 C 0.6722(3) 0.8225(6) 0.4228(2) 0.081(4) Uani 1.000000 1 G U . .
C43 C 0.6336(6) 0.9222(10) 0.4241(6) 0.123(7) Uani 1.000000 1 . U . .
H43a H 0.6267(6) 0.9533(10) 0.4027(6) 0.148(8) Uiso 1.000000 1 R . . .
H43b H 0.6161(6) 0.8851(10) 0.4258(6) 0.148(8) Uiso 1.000000 1 R . . .
C44 C 0.6330(4) 0.9661(8) 0.4645(6) 0.107(5) Uani 1.000000 1 D U . .
C45 C 0.6240(6) 0.9374(9) 0.5 0.092(6) Uani 1.000000 2 DS TU P .
C46 C 0.6474(5) 1.0309(8) 0.4629(6) 0.127(6) Uani 1.000000 1 D U . .
H46 H 0.6547(5) 1.0531(8) 0.4398(6) 0.152(8) Uiso 1.000000 1 R . . .
C47 C 0.6499(8) 1.0598(15) 0.5 0.134(8) Uani 1.000000 2 DS TU P .
H47 H 0.6541(8) 1.1081(15) 0.5 0.161(10) Uiso 1.000000 2 RS T P .
C48 C 0.7164(5) 0.7214(14) 0.5 0.128(9) Uani 1.000000 2 DS TU P .
C49 C 0.7322(4) 0.7268(10) 0.4635(6) 0.132(7) Uani 1.000000 1 D U . .
C50 C 0.7674(4) 0.7418(12) 0.4641(7) 0.145(8) Uani 1.000000 1 D U . .
H50 H 0.7802(4) 0.7468(12) 0.4408(7) 0.175(10) Uiso 1.000000 1 R . . .
C51 C 0.7828(9) 0.7490(17) 0.5 0.151(10) Uani 1.000000 2 DS TU P .
H51 H 0.8066(9) 0.7601(17) 0.5 0.181(13) Uiso 1.000000 2 RS T P .
C52 C 0.7109(6) 0.7222(12) 0.4269(6) 0.117(7) Uani 1.000000 1 . . . .
H52a H 0.6890(6) 0.6976(12) 0.4317(6) 0.141(9) Uiso 1.000000 1 R . . .
H52b H 0.7237(6) 0.6978(12) 0.4062(6) 0.141(9) Uiso 1.000000 1 R . . .
C53B C 0.6412(9) 0.7234(18) 0.4062(7) 0.074(7) Uani 0.500000 1 . U . 2
H53a H 0.6466(9) 0.7380(18) 0.3794(7) 0.088(9) Uiso 0.500000 1 R . . 2
H53b H 0.6561(9) 0.6839(18) 0.4134(7) 0.088(9) Uiso 0.500000 1 R . . 2
C54 C 0.6022(4) 0.7054(8) 0.4109(3) 0.064(3) Uani 1.000000 1 . U . .
C56 C 0.5517(5) 0.8203(9) 0.5 0.055(3) Uani 1.000000 2 S T P .
C57 C 0.6862(8) 0.6255(10) 0.5 0.143(9) Uani 1.000000 2 DS TU P .
H57 H 0.6989(8) 0.6100(10) 0.47671 0.171(11) Uiso 1.000000 1 R . . .
C58 C 0.6522(6) 0.5978(9) 0.5 0.087(6) Uani 1.000000 2 DS TU P .
C33B C 0.6639(8) 0.374(2) 0.3936(12) 0.082(12) Uani 0.55(5) 1 . . . 2
H33a H 0.6881(8) 0.366(2) 0.4016(12) 0.098(14) Uiso 0.55(5) 1 R . . 2
H33b H 0.6630(8) 0.419(2) 0.3798(12) 0.098(14) Uiso 0.55(5) 1 R . . 2
C53A C 0.6232(10) 0.7648(19) 0.4038(8) 0.083(11) Uani 0.500000 1 . . . 1
H53c H 0.6080(10) 0.8045(19) 0.3981(8) 0.100(13) Uiso 0.500000 1 R . . 1
H53d H 0.6374(10) 0.7560(19) 0.3805(8) 0.100(13) Uiso 0.500000 1 R . . 1
C35A C 0.5700(7) 0.1702(13) 0.4003(7) 0.055(3) Uani 0.500000 1 . . . 1
H35c H 0.5486(7) 0.1581(13) 0.3862(7) 0.066(4) Uiso 0.500000 1 R . . 1
H35d H 0.5791(7) 0.1272(13) 0.4120(7) 0.066(4) Uiso 0.500000 1 R . . 1
C33A C 0.6628(8) 0.337(2) 0.4124(9) 0.054(9) Uani 0.45(5) 1 . U . 1
H33c H 0.6656(8) 0.293(2) 0.4272(9) 0.065(11) Uiso 0.45(5) 1 R . . 1
H33d H 0.6853(8) 0.361(2) 0.4124(9) 0.065(11) Uiso 0.45(5) 1 R . . 1
S1B S 0.66970(19) 0.8762(3) 0.26758(16) 0.0603(16) Uani 0.500000 1 . . . 2
S1A S 0.69085(18) 0.8260(3) 0.26886(17) 0.0600(16) Uani 0.500000 1 . . . 1
O1SD O 0.7049(3) 0.8983(5) 0.2609(2) 0.068(3) Uani 1.000000 1 . . . .
C1SD C 0.6571(4) 0.8053(6) 0.2389(3) 0.058(3) Uani 1.000000 1 . . . .
H1Sd H 0.660(5) 0.817(4) 0.2114(3) 0.087(5) Uiso 0.500000 1 GR . . 2
H1Se H 0.672(3) 0.765(3) 0.245(4) 0.087(5) Uiso 0.500000 1 GR . . 2
H1Sf H 0.6329(15) 0.794(6) 0.244(4) 0.087(5) Uiso 0.500000 1 GR . . 2
H1Sa H 0.6361(11) 0.828(8) 0.248(3) 0.087(5) Uiso 0.500000 1 GR . . 1
H1Sb H 0.662(2) 0.821(9) 0.2125(12) 0.087(5) Uiso 0.500000 1 GR . . 1
H1Sc H 0.654(3) 0.7550(10) 0.239(4) 0.087(5) Uiso 0.500000 1 GR . . 1
C2SD C 0.6699(4) 0.8304(8) 0.3140(3) 0.072(4) Uani 1.000000 1 . . . .
H2Sd H 0.665(6) 0.781(3) 0.3096(9) 0.108(6) Uiso 0.500000 1 GR . . 2
H2Se H 0.693(2) 0.835(11) 0.326(3) 0.108(6) Uiso 0.500000 1 GR . . 2
H2Sf H 0.652(4) 0.850(9) 0.331(3) 0.108(6) Uiso 0.500000 1 GR . . 2
H2Sa H 0.6865(15) 0.844(13) 0.3340(13) 0.108(6) Uiso 0.500000 1 GR . . 1
H2Sb H 0.651(4) 0.864(10) 0.313(2) 0.108(6) Uiso 0.500000 1 GR . . 1
H2Sc H 0.660(6) 0.785(3) 0.320(3) 0.108(6) Uiso 0.500000 1 GR . . 1
S2 S 0.7345(2) 0.4420(5) 0.5 0.124(3) Uani 1.000000 2 DS TU P .
O2SD O 0.7758(4) 0.4144(10) 0.5 0.106(5) Uani 1.000000 2 DS TU P .
C3SD C 0.7290(5) 0.4976(10) 0.4602(5) 0.113(6) Uani 1.000000 1 D U . .
H3Sa H 0.748(2) 0.531(5) 0.459(3) 0.170(9) Uiso 1.000000 1 GR . . .
H3Sb H 0.729(4) 0.4704(13) 0.4362(6) 0.170(9) Uiso 1.000000 1 GR . . .
H3Sc H 0.707(2) 0.522(6) 0.463(2) 0.170(9) Uiso 1.000000 1 GR . . .
O1S O 0.7648(2) 0.5165(5) 0.2978(2) 0.062(2) Uani 1.000000 1 . . . .
H1Sg H 0.769(4) 0.547(5) 0.275(2) 0.092(3) Uiso 1.000000 1 G . . .
H1Sh H 0.758(4) 0.470(3) 0.289(3) 0.092(3) Uiso 1.000000 1 G . . .
O2S O 0.7273(3) 0.5578(6) 0.3635(3) 0.085(3) Uani 1.000000 1 . . . .
H2Sg H 0.733(4) 0.534(9) 0.343(3) 0.127(5) Uiso 1.000000 1 G . . .
H2Sh H 0.746(3) 0.560(11) 0.378(4) 0.127(5) Uiso 1.000000 1 G . . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Zn1 0.00000005(2) -0.00000004(3) -0.0 -0.00000003(5) -0.0 -0.000000047(13)
-0.0000001(2) -0.0 0.00000009(3) 0.0
Zn2 0.000000016(13) -0.000000024(16) -0.000000005(8) -0.00000005(3)
-0.000000012(11) -0.000000023(7) 0.00000011(13) 0.00000008(3) -0.000000010(15)
0.000000001(13)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Zn1 -0.0000000013(5) 0.0000000008(6) -0.0 -0.0000000018(9) -0.0
-0.0000000002(2) -0.000000003(2) -0.0 -0.0000000002(4) -0.0 -0.000000018(10)
-0.0 0.0000000034(10) -0.0 -0.0000000021(6)
Zn2 -0.0000000021(3) -0.0000000001(4) -0.00000000017(18) -0.0000000033(5)
-0.0000000000(2) -0.00000000013(13) 0.0000000009(15) 0.0000000005(4)
-0.0000000003(2) -0.00000000047(18) -0.000000011(7) -0.0000000010(16)
0.0000000005(6) 0.0000000004(4) -0.0000000019(4)


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
Zn1 Na6 3.213(6) 4_665 ?
Zn1 Na6 3.213(6) 5_666 ?
Zn1 O12 1.947(11) . ?
Zn1 O12 1.947(11) 8_556 ?
Zn1 O19 1.968(15) 4_665 ?
Zn1 O23 1.88(2) . ?
Zn1 H4Wb 2.13(3) 4_665 ?
Zn1 H4Wb 2.13(3) 5_666 ?
Zn2 Zn6 3.156(6) . ?
Zn2 Na6 3.156(6) . ?
Zn2 Na7 3.163(5) 4_665 ?
Zn2 O6 1.937(10) 4_665 ?
Zn2 O8 1.953(10) . ?
Zn2 O17A 1.99(2) . ?
Zn2 O24 1.802(10) . ?
Zn2 O17B 2.00(3) . ?
Zn3A O10A 1.859(17) . ?
Zn3A O10A 1.859(17) 8_556 ?
Zn3A O21 1.969(19) . ?
Zn3A O25 1.800(19) . ?
Zn4 Zn6 3.049(5) 5_666 ?
Zn4 Zn6 3.049(5) 4_665 ?
Zn4 Zn7 3.090(5) 4_665 ?
Zn4 Zn7 3.090(5) 5_666 ?
Zn4 Na6 3.049(5) 5_666 ?
Zn4 Na6 3.049(5) 4_665 ?
Zn4 Na7 3.090(5) 4_665 ?
Zn4 Na7 3.090(5) 5_666 ?
Zn4 O1O 2.331(4) . ?
Zn4 H1Oa 1.800(4) . ?
Zn4 H1Ob 1.891(4) . ?
Zn4 O3W 2.07(2) . ?
Zn4 O22 2.117(9) 5_666 ?
Zn4 O22 2.117(9) 4_665 ?
Zn4 O23 2.06(3) . ?
Zn4 O25 2.02(2) . ?
Zn5 Zn6 3.131(5) 4_665 ?
Zn5 Zn6 3.131(5) . ?
Zn5 Zn7 3.045(5) . ?
Zn5 Zn7 3.045(5) 4_665 ?
Zn5 Na6 3.131(5) . ?
Zn5 Na6 3.131(5) 4_665 ?
Zn5 Na7 3.045(5) 4_665 ?
Zn5 Na7 3.045(5) . ?
Zn5 O1O 2.220(3) 5_666 ?
Zn5 H1Oc 1.934(3) 8_556 ?
Zn5 H1Oc 1.934(3) 5_666 ?
Zn5 O2W 2.280(17) . ?
Zn5 O22 2.098(12) . ?
Zn5 O22 2.098(12) 4_665 ?
Zn5 O24 2.075(13) 4_665 ?
Zn5 O24 2.075(13) . ?
Zn6 O22 1.825(12) . ?
Zn6 H22 1.725(12) . ?
Zn6 O4W 1.94(3) . ?
Zn7 O1W 2.10(3) . ?
Zn7 O22 1.890(12) . ?
Zn7 H22 1.893(12) . ?
Zn7 O24 2.48(2) 4_665 ?
Zn3B O10B 2.020(19) . ?
Zn3B O10B 2.020(19) 8_556 ?
Zn3B O21 1.66(2) . ?
Na1 Na6 3.712(7) 4_665 ?
Na1 O1 2.493(8) . ?
Na1 O2 2.530(8) . ?
Na1 O3 2.459(9) . ?
Na1 O4 2.491(9) . ?
Na1 O5B 2.35(3) . ?
Na1 O9A 2.63(3) . ?
Na1 O11B 2.53(2) . ?
Na1 O9B 2.79(3) . ?
Na1 O7 2.415(14) . ?
Na1 O5A 2.48(2) . ?
Na1 O11A 2.85(3) . ?
Na2 O13 2.466(8) . ?
Na2 O13 2.466(8) 8_556 ?
Na2 O14 2.450(13) . ?
Na2 O15 2.449(16) . ?
Na2 O16A 2.634(18) 8_556 ?
Na2 O16A 2.634(18) . ?
Na2 O16B 2.75(3) 8_556 ?
Na2 O16B 2.75(3) . ?
Na2 O18 2.43(2) 8_556 ?
Na2 O18 2.43(2) . ?
Na2 O20 2.404(18) 8_556 ?
Na2 O20 2.404(18) . ?
Na3 Na6 3.818(15) . ?
Na3 Na6 3.818(15) 8_556 ?
Na3 Na7 3.763(17) 4_665 ?
Na3 Na7 3.763(17) 5_666 ?
Na3 H1Oa 2.49(3) . ?
Na3 H1Ob 2.36(3) 4_665 ?
Na3 H1Oc 2.28(3) 4_665 ?
Na3 H1Oc 2.28(3) 5_666 ?
Na3 O23 2.62(3) 4_665 ?
Na3 O24 2.662(16) . ?
Na3 O24 2.662(16) 8_556 ?
Na3 O25 2.69(3) . ?
Na3 O20 2.93(3) 8_556 ?
Na3 O20 2.93(3) . ?
Na6 O22 1.825(12) . ?
Na6 H22 1.725(12) . ?
Na6 O23 2.547(6) 5_666 ?
Na6 O24 2.60(2) . ?
Na6 O4W 1.94(3) . ?
Na6 H4Wa 2.38(2) . ?
Na6 H4Wb 2.35(2) . ?
Na6 C30 2.974(13) 4_665 ?
Na6 C36 3.030(15) 4_665 ?
Na7 O1W 2.10(3) . ?
Na7 H1Wa 2.55(3) . ?
Na7 H1Wb 2.51(2) . ?
Na7 O22 1.890(12) . ?
Na7 H22 1.893(12) . ?
Na7 O24 2.48(2) 4_665 ?
Na7 O25 2.498(4) 5_666 ?
Na7 C32 2.998(12) 4_665 ?
Na7 C34 3.104(19) 4_665 ?
O1 C1 1.397(9) . ?
O1 C29 1.423(15) . ?
O1O H1Oa 0.9932 . ?
O1O H1Oa 0.9932 4_665 ?
O1O H1Ob 0.9783 4_665 ?
O1O H1Ob 0.9783 . ?
O1O H1Oc 0.9937 8_556 ?
O1O H1Oc 0.9937 4_665 ?
O1O H1Oc 0.9937 5_666 ?
O1O H1Oc 0.9937 . ?
H1Oa H1Oc 0.8194 4_665 ?
H1Oa H1Oc 0.8194 5_666 ?
H1Ob H1Oc 0.8162 . ?
H1Ob H1Oc 0.8162 8_556 ?
H1Oc H1Oc 0.98035(3) 8_556 ?
O2 C9 1.402(9) . ?
O2 C31 1.424(15) . ?
O2W H2Wa 0.9865 4_665 ?
O2W H2Wa 0.9865 . ?
O2W H2Wb 0.9919 4_665 ?
O2W H2Wb 0.9919 . ?
O3 C16 1.370(10) . ?
O3 C33B 1.45(3) . ?
O3 C33A 1.61(2) . ?
O3W H3Wa 0.9950 . ?
O3W H3Wa 0.9950 8_556 ?
O3W H3Wb 0.9930 . ?
O4 C23 1.391(9) . ?
O4 C35B 1.47(2) . ?
O4 C35A 1.45(3) . ?
O5B C30 1.44(3) . ?
O6 C30 1.210(17) . ?
O1W H1Wa 0.8701 . ?
O1W H1Wb 0.8707 . ?
O8 C32 1.206(16) . ?
O9A C34 1.10(4) . ?
O10A C34 1.40(3) . ?
O11B C36 1.28(2) . ?
O12 C36 1.206(17) . ?
O13 C37 1.370(11) . ?
O13 C53B 1.51(3) . ?
O13 C53A 1.39(3) . ?
O14 C55 1.49(3) . ?
O14 C55 1.49(3) 8_556 ?
O14 C45 1.39(2) . ?
O15 C48 1.379(17) . ?
O15 C57 1.414(17) . ?
O16A C54 1.26(2) . ?
O16B C54 1.16(2) . ?
O17A C54 1.23(2) . ?
O18 O18 1.06(4) 8_556 ?
O18 C56 1.21(2) 8_556 ?
O19 C56 1.26(2) . ?
O10B C34 1.28(3) . ?
O21 C58 1.257(16) . ?
O22 H22 0.9914 . ?
O20 O20 1.22(3) 8_556 ?
O20 C58 1.254(16) . ?
O9B C34 1.25(4) . ?
O7 C32 1.233(17) . ?
O5A C30 1.20(3) . ?
O11A C36 1.38(3) . ?
O17B C54 1.30(2) . ?
O4W H4Wa 0.8705 . ?
O4W H4Wb 0.9931 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C28 1.541(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.539(16) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9433 8_556 ?
C55 C56 1.50(3) 8_556 ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.561(17) . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.50(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C8 1.3900 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.548(19) . ?
C16 C17 1.3900 . ?
C16 C15 1.3900 . ?
C17 C18 1.3900 . ?
C17 C21 1.502(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C15 1.3900 . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.567(16) . ?
C23 C24 1.3900 . ?
C23 C22 1.3900 . ?
C24 C25 1.3900 . ?
C24 C28 1.508(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C22 1.3900 . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C30 1.450(16) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.468(17) . ?
C34 C33B 1.53(4) . ?
C34 C33A 1.29(3) . ?
C35B H35a 0.9900 . ?
C35B H35b 0.9900 . ?
C35B C36 1.51(3) . ?
C36 C35A 1.41(3) . ?
C38 C39 1.3900 . ?
C38 C37 1.3900 . ?
C38 C52 1.47(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 C37 1.3900 . ?
C42 C43 1.42(3) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C43 C44 1.63(3) . ?
C44 C45 1.391(15) 8_556 ?
C44 C46 1.375(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(16) 8_556 ?
C47 H47 0.9500 . ?
C48 C49 1.404(16) 8_556 ?
C48 C49 1.404(16) . ?
C49 C50 1.395(16) . ?
C49 C52 1.51(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(17) . ?
C51 H51 0.9500 . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C53B H53a 0.9900 . ?
C53B H53b 0.9900 . ?
C53B C54 1.56(4) . ?
C54 C53A 1.43(3) . ?
C57 H57 0.9900 8_556 ?
C57 H57 0.9900 . ?
C57 C58 1.424(18) . ?
C33B H33a 0.9900 . ?
C33B H33b 0.9900 . ?
C53A H53c 0.9900 . ?
C53A H53d 0.9900 . ?
C35A H35c 0.9900 . ?
C35A H35d 0.9900 . ?
C33A H33c 0.9900 . ?
C33A H33d 0.9900 . ?
S1B O1SD 1.451(12) . ?
S1B C1SD 1.762(12) . ?
S1B C2SD 1.830(14) . ?
S1A O1SD 1.527(10) . ?
S1A C1SD 1.716(13) . ?
S1A C2SD 1.759(14) . ?
C1SD H1Sd 0.9800 . ?
C1SD H1Se 0.9800 . ?
C1SD H1Sf 0.9800 . ?
C1SD H1Sa 0.9800 . ?
C1SD H1Sb 0.9800 . ?
C1SD H1Sc 0.9800 . ?
C2SD H2Sd 0.9800 . ?
C2SD H2Se 0.9800 . ?
C2SD H2Sf 0.9800 . ?
C2SD H2Sa 0.9800 . ?
C2SD H2Sb 0.9800 . ?
C2SD H2Sc 0.9800 . ?
S2 O2SD 1.688(14) . ?
S2 C3SD 1.758(14) . ?
S2 C3SD 1.758(14) 8_556 ?
C3SD H3Sa 0.9800 . ?
C3SD H3Sb 0.9800 . ?
C3SD H3Sc 0.9800 . ?
O1S H1Sg 0.9941 . ?
O1S H1Sh 0.9932 . ?
O2S H2Sg 0.8716 . ?
O2S H2Sh 0.8709 . ?

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
Na6 Zn1 Na6 103.3(2) 4_665 5_666 ?
O12 Zn1 Na6 73.1(5) . 4_665 ?
O12 Zn1 Na6 148.2(5) . 5_666 ?
O12 Zn1 Na6 73.1(5) 8_556 5_666 ?
O12 Zn1 Na6 148.2(5) 8_556 4_665 ?
O12 Zn1 O12 93.4(10) . 8_556 ?
O19 Zn1 Na6 112.0(3) 4_665 5_666 ?
O19 Zn1 Na6 112.0(3) 4_665 4_665 ?
O19 Zn1 O12 98.1(5) 4_665 . ?
O19 Zn1 O12 98.1(5) 4_665 8_556 ?
O23 Zn1 Na6 52.40(17) . 5_666 ?
O23 Zn1 Na6 52.40(17) . 4_665 ?
O23 Zn1 O12 122.5(7) . 8_556 ?
O23 Zn1 O12 122.5(7) . . ?
O23 Zn1 O19 116.6(10) . 4_665 ?
H4Wb Zn1 Na6 132.2(6) 4_665 5_666 ?
H4Wb Zn1 Na6 132.2(6) 5_666 4_665 ?
H4Wb Zn1 Na6 46.9(6) 5_666 5_666 ?
H4Wb Zn1 Na6 46.9(6) 4_665 4_665 ?
H4Wb Zn1 O12 68.7(7) 4_665 . ?
H4Wb Zn1 O12 153.3(8) 5_666 . ?
H4Wb Zn1 O12 68.7(7) 5_666 8_556 ?
H4Wb Zn1 O12 153.3(8) 4_665 8_556 ?
H4Wb Zn1 O19 66.7(7) 5_666 4_665 ?
H4Wb Zn1 O19 66.7(7) 4_665 4_665 ?
H4Wb Zn1 O23 84.2(8) 5_666 . ?
H4Wb Zn1 O23 84.2(8) 4_665 . ?
H4Wb Zn1 H4Wb 119.5(12) 5_666 4_665 ?
Na6 Zn2 Zn6 0.0 . . ?
Na7 Zn2 Zn6 105.78(15) 4_665 . ?
Na7 Zn2 Na6 105.78(15) 4_665 . ?
O6 Zn2 Zn6 72.1(4) 4_665 . ?
O6 Zn2 Na6 72.1(4) 4_665 . ?
O6 Zn2 Na7 156.9(4) 4_665 4_665 ?
O8 Zn2 Zn6 150.3(4) . . ?
O8 Zn2 Na6 150.3(4) . . ?
O8 Zn2 Na7 74.5(3) . 4_665 ?
O8 Zn2 O6 95.9(5) . 4_665 ?
O17A Zn2 Zn6 99.6(7) . . ?
O17A Zn2 Na6 99.6(7) . . ?
O17A Zn2 Na7 113.4(6) . 4_665 ?
O17A Zn2 O6 89.4(7) . 4_665 ?
O17A Zn2 O8 107.5(8) . . ?
O24 Zn2 Zn6 55.4(6) . . ?
O24 Zn2 Na6 55.4(6) . . ?
O24 Zn2 Na7 51.4(6) . 4_665 ?
O24 Zn2 O6 126.0(7) . 4_665 ?
O24 Zn2 O8 122.9(7) . . ?
O24 Zn2 O17A 109.5(7) . . ?
O17B Zn2 Zn6 118.6(6) . . ?
O17B Zn2 Na6 118.6(6) . . ?
O17B Zn2 Na7 93.5(7) . 4_665 ?
O17B Zn2 O6 107.9(8) . 4_665 ?
O17B Zn2 O8 90.8(7) . . ?
O17B Zn2 O17A 23.6(7) . . ?
O17B Zn2 O24 107.5(8) . . ?
O10A Zn3A O10A 72.6(15) . 8_556 ?
O21 Zn3A O10A 103.5(10) . . ?
O21 Zn3A O10A 103.5(10) . 8_556 ?
O25 Zn3A O10A 130.9(9) . . ?
O25 Zn3A O10A 130.9(9) . 8_556 ?
O25 Zn3A O21 108.7(9) . . ?
Zn6 Zn4 Zn6 111.4(2) 4_665 5_666 ?
Zn7 Zn4 Zn6 172.59(19) 4_665 5_666 ?
Zn7 Zn4 Zn6 172.59(19) 5_666 4_665 ?
Zn7 Zn4 Zn6 70.10(13) 4_665 4_665 ?
Zn7 Zn4 Zn6 70.10(13) 5_666 5_666 ?
Zn7 Zn4 Zn7 107.43(19) 4_665 5_666 ?
Na6 Zn4 Zn6 0.0 5_666 5_666 ?
Na6 Zn4 Zn6 0.0 4_665 4_665 ?
Na6 Zn4 Zn6 111.4(2) 5_666 4_665 ?
Na6 Zn4 Zn6 111.4(2) 4_665 5_666 ?
Na6 Zn4 Zn7 172.59(19) 5_666 4_665 ?
Na6 Zn4 Zn7 70.10(13) 4_665 4_665 ?
Na6 Zn4 Zn7 172.59(19) 4_665 5_666 ?
Na6 Zn4 Zn7 70.10(13) 5_666 5_666 ?
Na6 Zn4 Na6 111.4(2) 4_665 5_666 ?
Na7 Zn4 Zn6 172.59(19) 5_666 4_665 ?
Na7 Zn4 Zn6 172.59(19) 4_665 5_666 ?
Na7 Zn4 Zn6 70.10(13) 5_666 5_666 ?
Na7 Zn4 Zn6 70.10(13) 4_665 4_665 ?
Na7 Zn4 Zn7 0.0 5_666 5_666 ?
Na7 Zn4 Zn7 0.0 4_665 4_665 ?
Na7 Zn4 Zn7 107.4(2) 5_666 4_665 ?
Na7 Zn4 Zn7 107.4(2) 4_665 5_666 ?
Na7 Zn4 Na6 70.10(13) 5_666 5_666 ?
Na7 Zn4 Na6 172.59(19) 5_666 4_665 ?
Na7 Zn4 Na6 70.10(13) 4_665 4_665 ?
Na7 Zn4 Na6 172.59(19) 4_665 5_666 ?
Na7 Zn4 Na7 107.43(19) 4_665 5_666 ?
O1O Zn4 Zn6 95.36(13) . 5_666 ?
O1O Zn4 Zn6 95.36(13) . 4_665 ?
O1O Zn4 Zn7 91.68(12) . 4_665 ?
O1O Zn4 Zn7 91.68(12) . 5_666 ?
O1O Zn4 Na6 95.36(13) . 4_665 ?
O1O Zn4 Na6 95.36(13) . 5_666 ?
O1O Zn4 Na7 91.68(12) . 5_666 ?
O1O Zn4 Na7 91.68(12) . 4_665 ?
H1Oa Zn4 Zn6 107.95(14) . 5_666 ?
H1Oa Zn4 Zn6 107.95(14) . 4_665 ?
H1Oa Zn4 Zn7 77.87(12) . 4_665 ?
H1Oa Zn4 Zn7 77.87(12) . 5_666 ?
H1Oa Zn4 Na6 107.95(14) . 5_666 ?
H1Oa Zn4 Na6 107.95(14) . 4_665 ?
H1Oa Zn4 Na7 77.87(12) . 4_665 ?
H1Oa Zn4 Na7 77.87(12) . 5_666 ?
H1Oa Zn4 O1O 23.63(5) . . ?
H1Ob Zn4 Zn6 81.91(13) . 4_665 ?
H1Ob Zn4 Zn6 81.91(13) . 5_666 ?
H1Ob Zn4 Zn7 105.50(13) . 5_666 ?
H1Ob Zn4 Zn7 105.50(13) . 4_665 ?
H1Ob Zn4 Na6 81.91(13) . 4_665 ?
H1Ob Zn4 Na6 81.91(13) . 5_666 ?
H1Ob Zn4 Na7 105.50(13) . 4_665 ?
H1Ob Zn4 Na7 105.50(13) . 5_666 ?
H1Ob Zn4 O1O 24.01(5) . . ?
H1Ob Zn4 H1Oa 47.64(10) . . ?
O3W Zn4 Zn6 88.5(3) . 5_666 ?
O3W Zn4 Zn6 88.5(3) . 4_665 ?
O3W Zn4 Zn7 84.2(4) . 4_665 ?
O3W Zn4 Zn7 84.2(4) . 5_666 ?
O3W Zn4 Na6 88.5(3) . 4_665 ?
O3W Zn4 Na6 88.5(3) . 5_666 ?
O3W Zn4 Na7 84.2(4) . 4_665 ?
O3W Zn4 Na7 84.2(4) . 5_666 ?
O3W Zn4 O1O 173.1(6) . . ?
O3W Zn4 H1Oa 149.4(6) . . ?
O3W Zn4 H1Ob 162.9(6) . . ?
O22 Zn4 Zn6 36.0(3) 4_665 4_665 ?
O22 Zn4 Zn6 146.4(4) 5_666 4_665 ?
O22 Zn4 Zn6 36.0(3) 5_666 5_666 ?
O22 Zn4 Zn6 146.4(4) 4_665 5_666 ?
O22 Zn4 Zn7 143.4(4) 5_666 4_665 ?
O22 Zn4 Zn7 36.9(3) 4_665 4_665 ?
O22 Zn4 Zn7 143.4(4) 4_665 5_666 ?
O22 Zn4 Zn7 36.9(3) 5_666 5_666 ?
O22 Zn4 Na6 146.4(4) 5_666 4_665 ?
O22 Zn4 Na6 146.4(4) 4_665 5_666 ?
O22 Zn4 Na6 36.0(3) 5_666 5_666 ?
O22 Zn4 Na6 36.0(3) 4_665 4_665 ?
O22 Zn4 Na7 143.4(4) 4_665 5_666 ?
O22 Zn4 Na7 143.4(4) 5_666 4_665 ?
O22 Zn4 Na7 36.9(3) 5_666 5_666 ?
O22 Zn4 Na7 36.9(3) 4_665 4_665 ?
O22 Zn4 O1O 83.6(3) 5_666 . ?
O22 Zn4 O1O 83.6(3) 4_665 . ?
O22 Zn4 H1Oa 84.1(3) 4_665 . ?
O22 Zn4 H1Oa 84.1(3) 5_666 . ?
O22 Zn4 H1Ob 84.2(3) 5_666 . ?
O22 Zn4 H1Ob 84.2(3) 4_665 . ?
O22 Zn4 O3W 96.4(3) 4_665 . ?
O22 Zn4 O3W 96.4(3) 5_666 . ?
O22 Zn4 O22 167.1(7) 4_665 5_666 ?
O23 Zn4 Zn6 55.84(12) . 4_665 ?
O23 Zn4 Zn6 55.84(12) . 5_666 ?
O23 Zn4 Zn7 125.90(12) . 5_666 ?
O23 Zn4 Zn7 125.90(12) . 4_665 ?
O23 Zn4 Na6 55.84(12) . 5_666 ?
O23 Zn4 Na6 55.84(12) . 4_665 ?
O23 Zn4 Na7 125.90(12) . 4_665 ?
O23 Zn4 Na7 125.90(12) . 5_666 ?
O23 Zn4 O1O 95.0(7) . . ?
O23 Zn4 H1Oa 118.6(8) . . ?
O23 Zn4 H1Ob 70.9(7) . . ?
O23 Zn4 O3W 92.0(9) . . ?
O23 Zn4 O22 90.7(3) . 5_666 ?
O23 Zn4 O22 90.7(3) . 4_665 ?
O25 Zn4 Zn6 123.61(13) . 5_666 ?
O25 Zn4 Zn6 123.61(13) . 4_665 ?
O25 Zn4 Zn7 53.73(10) . 5_666 ?
O25 Zn4 Zn7 53.73(10) . 4_665 ?
O25 Zn4 Na6 123.61(13) . 5_666 ?
O25 Zn4 Na6 123.61(13) . 4_665 ?
O25 Zn4 Na7 53.73(10) . 5_666 ?
O25 Zn4 Na7 53.73(10) . 4_665 ?
O25 Zn4 O1O 91.1(5) . . ?
O25 Zn4 H1Oa 67.5(5) . . ?
O25 Zn4 H1Ob 115.1(5) . . ?
O25 Zn4 O3W 81.9(8) . . ?
O25 Zn4 O22 90.0(3) . 5_666 ?
O25 Zn4 O22 90.0(3) . 4_665 ?
O25 Zn4 O23 173.9(9) . . ?
Zn6 Zn5 Zn6 169.04(19) 4_665 . ?
Zn7 Zn5 Zn6 69.60(13) 4_665 4_665 ?
Zn7 Zn5 Zn6 109.37(13) . 4_665 ?
Zn7 Zn5 Zn6 69.60(13) . . ?
Zn7 Zn5 Zn6 109.37(13) 4_665 . ?
Zn7 Zn5 Zn7 169.82(18) 4_665 . ?
Na6 Zn5 Zn6 169.04(19) . 4_665 ?
Na6 Zn5 Zn6 169.04(19) 4_665 . ?
Na6 Zn5 Zn6 0.0 . . ?
Na6 Zn5 Zn6 0.0 4_665 4_665 ?
Na6 Zn5 Zn7 69.60(13) . . ?
Na6 Zn5 Zn7 69.60(13) 4_665 4_665 ?
Na6 Zn5 Zn7 109.37(13) . 4_665 ?
Na6 Zn5 Zn7 109.37(13) 4_665 . ?
Na6 Zn5 Na6 169.04(19) 4_665 . ?
Na7 Zn5 Zn6 109.37(13) . 4_665 ?
Na7 Zn5 Zn6 69.60(13) . . ?
Na7 Zn5 Zn6 109.37(13) 4_665 . ?
Na7 Zn5 Zn6 69.60(13) 4_665 4_665 ?
Na7 Zn5 Zn7 0.0 . . ?
Na7 Zn5 Zn7 0.0 4_665 4_665 ?
Na7 Zn5 Zn7 169.82(18) . 4_665 ?
Na7 Zn5 Zn7 169.82(18) 4_665 . ?
Na7 Zn5 Na6 69.60(13) . . ?
Na7 Zn5 Na6 109.37(13) . 4_665 ?
Na7 Zn5 Na6 109.37(13) 4_665 . ?
Na7 Zn5 Na6 69.60(13) 4_665 4_665 ?
Na7 Zn5 Na7 169.82(18) 4_665 . ?
O1O Zn5 Zn6 95.48(9) 5_666 4_665 ?
O1O Zn5 Zn6 95.48(9) 5_666 . ?
O1O Zn5 Zn7 95.09(9) 5_666 4_665 ?
O1O Zn5 Zn7 95.09(9) 5_666 . ?
O1O Zn5 Na6 95.48(9) 5_666 . ?
O1O Zn5 Na6 95.48(9) 5_666 4_665 ?
O1O Zn5 Na7 95.09(9) 5_666 4_665 ?
O1O Zn5 Na7 95.09(9) 5_666 . ?
H1Oc Zn5 Zn6 108.00(10) 8_556 . ?
H1Oc Zn5 Zn6 82.06(8) 5_666 . ?
H1Oc Zn5 Zn6 82.06(8) 8_556 4_665 ?
H1Oc Zn5 Zn6 108.00(10) 5_666 4_665 ?
H1Oc Zn5 Zn7 78.15(8) 8_556 . ?
H1Oc Zn5 Zn7 111.36(11) 8_556 4_665 ?
H1Oc Zn5 Zn7 111.36(11) 5_666 . ?
H1Oc Zn5 Zn7 78.15(8) 5_666 4_665 ?
H1Oc Zn5 Na6 108.00(10) 8_556 . ?
H1Oc Zn5 Na6 82.06(8) 5_666 . ?
H1Oc Zn5 Na6 82.06(8) 8_556 4_665 ?
H1Oc Zn5 Na6 108.00(10) 5_666 4_665 ?
H1Oc Zn5 Na7 78.15(8) 8_556 . ?
H1Oc Zn5 Na7 111.36(11) 5_666 . ?
H1Oc Zn5 Na7 111.36(11) 8_556 4_665 ?
H1Oc Zn5 Na7 78.15(8) 5_666 4_665 ?
H1Oc Zn5 O1O 26.55(4) 8_556 5_666 ?
H1Oc Zn5 O1O 26.55(4) 5_666 5_666 ?
H1Oc Zn5 H1Oc 53.09(8) 5_666 8_556 ?
O2W Zn5 Zn6 84.52(9) . . ?
O2W Zn5 Zn6 84.52(9) . 4_665 ?
O2W Zn5 Zn7 84.91(9) . . ?
O2W Zn5 Zn7 84.91(9) . 4_665 ?
O2W Zn5 Na6 84.52(9) . . ?
O2W Zn5 Na6 84.52(9) . 4_665 ?
O2W Zn5 Na7 84.91(9) . 4_665 ?
O2W Zn5 Na7 84.91(9) . . ?
O2W Zn5 O1O 180.0 . 5_666 ?
O2W Zn5 H1Oc 153.45(4) . 8_556 ?
O2W Zn5 H1Oc 153.45(4) . 5_666 ?
O22 Zn5 Zn6 34.1(3) . . ?
O22 Zn5 Zn6 34.1(3) 4_665 4_665 ?
O22 Zn5 Zn6 147.0(3) . 4_665 ?
O22 Zn5 Zn6 147.0(3) 4_665 . ?
O22 Zn5 Zn7 37.8(3) . . ?
O22 Zn5 Zn7 37.8(3) 4_665 4_665 ?
O22 Zn5 Zn7 143.2(3) 4_665 . ?
O22 Zn5 Zn7 143.2(3) . 4_665 ?
O22 Zn5 Na6 34.1(3) . . ?
O22 Zn5 Na6 34.1(3) 4_665 4_665 ?
O22 Zn5 Na6 147.0(3) . 4_665 ?
O22 Zn5 Na6 147.0(3) 4_665 . ?
O22 Zn5 Na7 37.8(3) . . ?
O22 Zn5 Na7 37.8(3) 4_665 4_665 ?
O22 Zn5 Na7 143.2(3) 4_665 . ?
O22 Zn5 Na7 143.2(3) . 4_665 ?
O22 Zn5 O1O 86.8(3) . 5_666 ?
O22 Zn5 O1O 86.8(3) 4_665 5_666 ?
O22 Zn5 H1Oc 85.8(3) . 8_556 ?
O22 Zn5 H1Oc 85.8(3) 4_665 5_666 ?
O22 Zn5 H1Oc 88.4(3) . 5_666 ?
O22 Zn5 H1Oc 88.4(3) 4_665 8_556 ?
O22 Zn5 O2W 93.2(3) 4_665 . ?
O22 Zn5 O2W 93.2(3) . . ?
O22 Zn5 O22 173.6(5) 4_665 . ?
O24 Zn5 Zn6 55.5(5) 4_665 4_665 ?
O24 Zn5 Zn6 123.0(5) . 4_665 ?
O24 Zn5 Zn6 123.0(5) 4_665 . ?
O24 Zn5 Zn6 55.5(5) . . ?
O24 Zn5 Zn7 54.0(5) . 4_665 ?
O24 Zn5 Zn7 54.0(5) 4_665 . ?
O24 Zn5 Zn7 124.6(5) . . ?
O24 Zn5 Zn7 124.6(5) 4_665 4_665 ?
O24 Zn5 Na6 55.5(5) 4_665 4_665 ?
O24 Zn5 Na6 123.0(5) . 4_665 ?
O24 Zn5 Na6 123.0(5) 4_665 . ?
O24 Zn5 Na6 55.5(5) . . ?
O24 Zn5 Na7 54.0(5) . 4_665 ?
O24 Zn5 Na7 124.6(5) 4_665 4_665 ?
O24 Zn5 Na7 124.6(5) . . ?
O24 Zn5 Na7 54.0(5) 4_665 . ?
O24 Zn5 O1O 96.6(3) 4_665 5_666 ?
O24 Zn5 O1O 96.6(3) . 5_666 ?
O24 Zn5 H1Oc 70.1(3) . 5_666 ?
O24 Zn5 H1Oc 70.1(3) 4_665 8_556 ?
O24 Zn5 H1Oc 123.1(3) . 8_556 ?
O24 Zn5 H1Oc 123.1(3) 4_665 5_666 ?
O24 Zn5 O2W 83.4(3) 4_665 . ?
O24 Zn5 O2W 83.4(3) . . ?
O24 Zn5 O22 91.5(6) . 4_665 ?
O24 Zn5 O22 91.5(6) 4_665 . ?
O24 Zn5 O22 89.3(6) 4_665 4_665 ?
O24 Zn5 O22 89.3(6) . . ?
O24 Zn5 O24 166.8(6) . 4_665 ?
Zn4 Zn6 Zn2 122.37(18) 5_666 . ?
Zn5 Zn6 Zn2 65.07(12) . . ?
Zn5 Zn6 Zn4 62.78(12) . 5_666 ?
O22 Zn6 Zn2 102.6(4) . . ?
O22 Zn6 Zn4 42.9(3) . 5_666 ?
O22 Zn6 Zn5 40.2(4) . . ?
H22 Zn6 Zn2 109.4(4) . . ?
H22 Zn6 Zn4 67.1(3) . 5_666 ?
H22 Zn6 Zn5 64.1(4) . . ?
H22 Zn6 O22 32.3(2) . . ?
O4W Zn6 Zn2 72.8(7) . . ?
O4W Zn6 Zn4 123.6(7) . 5_666 ?
O4W Zn6 Zn5 126.5(7) . . ?
O4W Zn6 O22 161.0(8) . . ?
O4W Zn6 H22 166.7(8) . . ?
Zn5 Zn7 Zn4 63.30(12) . 5_666 ?
O1W Zn7 Zn4 133.5(7) . 5_666 ?
O1W Zn7 Zn5 128.4(6) . . ?
O22 Zn7 Zn4 42.3(3) . 5_666 ?
O22 Zn7 Zn5 42.8(4) . . ?
O22 Zn7 O1W 169.9(8) . . ?
H22 Zn7 Zn4 64.9(3) . 5_666 ?
H22 Zn7 Zn5 65.4(4) . . ?
H22 Zn7 O1W 158.9(8) . . ?
H22 Zn7 O22 30.4(2) . . ?
O24 Zn7 Zn4 90.9(3) 4_665 5_666 ?
O24 Zn7 Zn5 42.6(3) 4_665 . ?
O24 Zn7 O1W 85.8(7) 4_665 . ?
O24 Zn7 O22 85.2(5) 4_665 . ?
O24 Zn7 H22 106.2(5) 4_665 . ?
O10B Zn3B O10B 150.0(17) . 8_556 ?
O21 Zn3B O10B 96.1(8) . . ?
O21 Zn3B O10B 96.1(8) . 8_556 ?
O1 Na1 Na6 94.9(2) . 4_665 ?
O2 Na1 Na6 132.1(2) . 4_665 ?
O2 Na1 O1 79.2(3) . . ?
O3 Na1 Na6 134.5(3) . 4_665 ?
O3 Na1 O1 128.0(3) . . ?
O3 Na1 O2 77.2(3) . . ?
O4 Na1 Na6 94.1(2) . 4_665 ?
O4 Na1 O1 78.4(3) . . ?
O4 Na1 O2 129.8(3) . . ?
O4 Na1 O3 82.3(3) . . ?
O5B Na1 Na6 27.2(5) . 4_665 ?
O5B Na1 O1 67.9(5) . . ?
O5B Na1 O2 119.6(7) . . ?
O5B Na1 O3 160.7(6) . . ?
O5B Na1 O4 92.0(7) . . ?
O9A Na1 Na6 75.4(8) . 4_665 ?
O9A Na1 O1 167.8(9) . . ?
O9A Na1 O2 101.7(7) . . ?
O9A Na1 O3 63.5(8) . . ?
O9A Na1 O4 109.1(7) . . ?
O9A Na1 O5B 101.7(10) . . ?
O11B Na1 Na6 31.1(5) . 4_665 ?
O11B Na1 O1 99.6(7) . . ?
O11B Na1 O2 163.3(5) . . ?
O11B Na1 O3 115.1(7) . . ?
O11B Na1 O4 65.3(5) . . ?
O11B Na1 O5B 46.5(8) . . ?
O11B Na1 O9A 75.9(9) . . ?
O9B Na1 Na6 76.8(7) . 4_665 ?
O9B Na1 O1 156.7(7) . . ?
O9B Na1 O2 122.5(8) . . ?
O9B Na1 O3 57.8(7) . . ?
O9B Na1 O4 80.4(7) . . ?
O9B Na1 O5B 103.2(9) . . ?
O9B Na1 O9A 28.6(8) . . ?
O9B Na1 O11B 62.2(9) . . ?
O7 Na1 Na6 75.7(4) . 4_665 ?
O7 Na1 O1 115.2(5) . . ?
O7 Na1 O2 64.9(3) . . ?
O7 Na1 O3 95.2(5) . . ?
O7 Na1 O4 163.2(4) . . ?
O7 Na1 O5B 85.0(7) . . ?
O7 Na1 O9A 55.8(8) . . ?
O7 Na1 O11B 101.4(6) . . ?
O7 Na1 O9B 84.2(7) . . ?
O5A Na1 Na6 39.7(6) . 4_665 ?
O5A Na1 O1 66.8(5) . . ?
O5A Na1 O2 97.6(7) . . ?
O5A Na1 O3 161.7(6) . . ?
O5A Na1 O4 113.5(7) . . ?
O5A Na1 O5B 23.2(9) . . ?
O5A Na1 O9A 101.1(10) . . ?
O5A Na1 O11B 67.1(9) . . ?
O5A Na1 O9B 113.7(8) . . ?
O5A Na1 O7 66.9(8) . . ?
O11A Na1 Na6 51.8(7) . 4_665 ?
O11A Na1 O1 121.8(6) . . ?
O11A Na1 O2 158.9(6) . . ?
O11A Na1 O3 88.4(7) . . ?
O11A Na1 O4 61.7(7) . . ?
O11A Na1 O5B 72.8(9) . . ?
O11A Na1 O9A 57.6(8) . . ?
O11A Na1 O11B 26.9(7) . . ?
O11A Na1 O9B 36.9(9) . . ?
O11A Na1 O7 101.8(8) . . ?
O11A Na1 O5A 91.2(9) . . ?
O13 Na2 O13 133.2(5) . 8_556 ?
O14 Na2 O13 80.9(3) . . ?
O14 Na2 O13 80.9(3) . 8_556 ?
O15 Na2 O13 79.8(3) . 8_556 ?
O15 Na2 O13 79.8(3) . . ?
O15 Na2 O14 129.9(5) . . ?
O16A Na2 O13 158.5(5) . 8_556 ?
O16A Na2 O13 59.6(5) . . ?
O16A Na2 O13 59.6(5) 8_556 8_556 ?
O16A Na2 O13 158.5(5) 8_556 . ?
O16A Na2 O14 120.4(5) . . ?
O16A Na2 O14 120.4(5) 8_556 . ?
O16A Na2 O15 87.3(6) . . ?
O16A Na2 O15 87.3(6) 8_556 . ?
O16A Na2 O16A 102.9(8) . 8_556 ?
O16B Na2 O13 57.0(6) 8_556 8_556 ?
O16B Na2 O13 163.2(6) . 8_556 ?
O16B Na2 O13 163.2(6) 8_556 . ?
O16B Na2 O13 57.0(6) . . ?
O16B Na2 O14 89.0(6) 8_556 . ?
O16B Na2 O14 89.0(6) . . ?
O16B Na2 O15 116.9(5) 8_556 . ?
O16B Na2 O15 116.9(5) . . ?
O16B Na2 O16A 116.2(8) 8_556 . ?
O16B Na2 O16A 33.0(7) 8_556 8_556 ?
O16B Na2 O16A 33.0(7) . . ?
O16B Na2 O16A 116.2(8) . 8_556 ?
O16B Na2 O16B 109.8(11) . 8_556 ?
O18 Na2 O13 117.2(5) . 8_556 ?
O18 Na2 O13 93.3(5) 8_556 8_556 ?
O18 Na2 O13 93.3(5) . . ?
O18 Na2 O13 117.2(5) 8_556 . ?
O18 Na2 O14 65.8(5) 8_556 . ?
O18 Na2 O14 65.8(5) . . ?
O18 Na2 O15 160.5(5) 8_556 . ?
O18 Na2 O15 160.5(5) . . ?
O18 Na2 O16A 93.3(7) 8_556 . ?
O18 Na2 O16A 73.5(7) 8_556 8_556 ?
O18 Na2 O16A 73.5(7) . . ?
O18 Na2 O16A 93.3(7) . 8_556 ?
O18 Na2 O16B 46.0(6) 8_556 8_556 ?
O18 Na2 O16B 46.0(6) . . ?
O18 Na2 O16B 70.2(6) 8_556 . ?
O18 Na2 O16B 70.2(6) . 8_556 ?
O18 Na2 O18 25.2(9) . 8_556 ?
O20 Na2 O13 89.3(5) 8_556 . ?
O20 Na2 O13 89.3(5) . 8_556 ?
O20 Na2 O13 117.1(5) 8_556 8_556 ?
O20 Na2 O13 117.1(5) . . ?
O20 Na2 O14 161.3(5) . . ?
O20 Na2 O14 161.3(5) 8_556 . ?
O20 Na2 O15 62.8(6) 8_556 . ?
O20 Na2 O15 62.8(6) . . ?
O20 Na2 O16A 69.4(6) 8_556 8_556 ?
O20 Na2 O16A 41.4(6) . 8_556 ?
O20 Na2 O16A 41.4(6) 8_556 . ?
O20 Na2 O16A 69.4(6) . . ?
O20 Na2 O16B 96.5(8) . . ?
O20 Na2 O16B 72.3(7) . 8_556 ?
O20 Na2 O16B 72.3(7) 8_556 . ?
O20 Na2 O16B 96.5(8) 8_556 8_556 ?
O20 Na2 O18 99.2(7) . 8_556 ?
O20 Na2 O18 105.7(7) . . ?
O20 Na2 O18 105.7(7) 8_556 8_556 ?
O20 Na2 O18 99.2(7) 8_556 . ?
O20 Na2 O20 29.5(8) 8_556 . ?
Na6 Na3 Na6 82.6(4) 8_556 . ?
Na7 Na3 Na6 139.2(8) 4_665 8_556 ?
Na7 Na3 Na6 83.3(3) 5_666 8_556 ?
Na7 Na3 Na6 139.2(8) 5_666 . ?
Na7 Na3 Na6 83.3(3) 4_665 . ?
Na7 Na3 Na7 82.9(5) 5_666 4_665 ?
H1Oa Na3 Na6 82.2(5) . . ?
H1Oa Na3 Na6 82.2(5) . 8_556 ?
H1Oa Na3 Na7 58.1(4) . 5_666 ?
H1Oa Na3 Na7 58.1(4) . 4_665 ?
H1Ob Na3 Na6 60.4(4) 4_665 . ?
H1Ob Na3 Na6 60.4(4) 4_665 8_556 ?
H1Ob Na3 Na7 79.4(6) 4_665 4_665 ?
H1Ob Na3 Na7 79.4(6) 4_665 5_666 ?
H1Ob Na3 H1Oa 30.7(4) 4_665 . ?
H1Oc Na3 Na6 63.0(4) 5_666 . ?
H1Oc Na3 Na6 80.2(6) 4_665 . ?
H1Oc Na3 Na6 80.2(6) 5_666 8_556 ?
H1Oc Na3 Na6 63.0(4) 4_665 8_556 ?
H1Oc Na3 Na7 77.0(6) 4_665 4_665 ?
H1Oc Na3 Na7 59.3(4) 4_665 5_666 ?
H1Oc Na3 Na7 59.3(4) 5_666 4_665 ?
H1Oc Na3 Na7 77.0(6) 5_666 5_666 ?
H1Oc Na3 H1Oa 19.2(2) 5_666 . ?
H1Oc Na3 H1Oa 19.2(2) 4_665 . ?
H1Oc Na3 H1Ob 20.1(2) 4_665 4_665 ?
H1Oc Na3 H1Ob 20.1(2) 5_666 4_665 ?
H1Oc Na3 H1Oc 24.9(3) 5_666 4_665 ?
O23 Na3 Na6 41.6(2) 4_665 8_556 ?
O23 Na3 Na6 41.6(2) 4_665 . ?
O23 Na3 Na7 119.1(7) 4_665 4_665 ?
O23 Na3 Na7 119.1(7) 4_665 5_666 ?
O23 Na3 H1Oa 85.3(9) 4_665 . ?
O23 Na3 H1Ob 54.6(7) 4_665 4_665 ?
O23 Na3 H1Oc 71.1(8) 4_665 5_666 ?
O23 Na3 H1Oc 71.1(8) 4_665 4_665 ?
O24 Na3 Na6 119.0(8) 8_556 . ?
O24 Na3 Na6 119.0(8) . 8_556 ?
O24 Na3 Na6 42.8(5) 8_556 8_556 ?
O24 Na3 Na6 42.8(5) . . ?
O24 Na3 Na7 117.9(9) 8_556 4_665 ?
O24 Na3 Na7 41.1(5) 8_556 5_666 ?
O24 Na3 Na7 117.9(9) . 5_666 ?
O24 Na3 Na7 41.1(5) . 4_665 ?
O24 Na3 H1Oa 68.3(6) 8_556 . ?
O24 Na3 H1Oa 68.3(6) . . ?
O24 Na3 H1Ob 68.3(6) 8_556 4_665 ?
O24 Na3 H1Ob 68.3(6) . 4_665 ?
O24 Na3 H1Oc 55.0(5) . 5_666 ?
O24 Na3 H1Oc 79.9(8) 8_556 5_666 ?
O24 Na3 H1Oc 55.0(5) 8_556 4_665 ?
O24 Na3 H1Oc 79.9(8) . 4_665 ?
O24 Na3 O23 82.5(6) . 4_665 ?
O24 Na3 O23 82.5(6) 8_556 4_665 ?
O24 Na3 O24 134.9(13) . 8_556 ?
O25 Na3 Na6 117.5(7) . 8_556 ?
O25 Na3 Na6 117.5(7) . . ?
O25 Na3 Na7 41.5(2) . 5_666 ?
O25 Na3 Na7 41.5(2) . 4_665 ?
O25 Na3 H1Oa 48.3(6) . . ?
O25 Na3 H1Ob 79.0(9) . 4_665 ?
O25 Na3 H1Oc 63.7(8) . 5_666 ?
O25 Na3 H1Oc 63.7(8) . 4_665 ?
O25 Na3 O23 133.6(13) . 4_665 ?
O25 Na3 O24 80.1(7) . 8_556 ?
O25 Na3 O24 80.1(7) . . ?
O20 Na3 Na6 122.1(5) . 8_556 ?
O20 Na3 Na6 143.8(7) 8_556 8_556 ?
O20 Na3 Na6 143.8(7) . . ?
O20 Na3 Na6 122.1(5) 8_556 . ?
O20 Na3 Na7 90.4(5) 8_556 5_666 ?
O20 Na3 Na7 74.4(5) 8_556 4_665 ?
O20 Na3 Na7 74.4(5) . 5_666 ?
O20 Na3 Na7 90.4(5) . 4_665 ?
O20 Na3 H1Oa 124.0(8) 8_556 . ?
O20 Na3 H1Oa 124.0(8) . . ?
O20 Na3 H1Ob 152.9(9) 8_556 4_665 ?
O20 Na3 H1Ob 152.9(9) . 4_665 ?
O20 Na3 H1Oc 133.0(8) 8_556 5_666 ?
O20 Na3 H1Oc 140.5(9) . 5_666 ?
O20 Na3 H1Oc 133.0(8) . 4_665 ?
O20 Na3 H1Oc 140.5(9) 8_556 4_665 ?
O20 Na3 O23 147.7(11) . 4_665 ?
O20 Na3 O23 147.7(11) 8_556 4_665 ?
O20 Na3 O24 95.4(6) . 8_556 ?
O20 Na3 O24 118.7(7) . . ?
O20 Na3 O24 118.7(7) 8_556 8_556 ?
O20 Na3 O24 95.4(6) 8_556 . ?
O20 Na3 O25 76.9(7) 8_556 . ?
O20 Na3 O25 76.9(7) . . ?
O20 Na3 O20 24.1(7) 8_556 . ?
Zn2 Na6 Zn1 129.3(2) . 5_666 ?
Zn4 Na6 Zn1 67.32(13) 5_666 5_666 ?
Zn4 Na6 Zn2 122.37(18) 5_666 . ?
Zn5 Na6 Zn1 122.64(16) . 5_666 ?
Zn5 Na6 Zn2 65.07(12) . . ?
Zn5 Na6 Zn4 62.78(12) . 5_666 ?
Na1 Na6 Zn1 112.72(17) 4_665 5_666 ?
Na1 Na6 Zn2 110.29(14) 4_665 . ?
Na1 Na6 Zn4 107.20(18) 4_665 5_666 ?
Na1 Na6 Zn5 107.55(16) 4_665 . ?
Na3 Na6 Zn1 70.0(3) 8_556 5_666 ?
Na3 Na6 Zn2 71.4(2) 8_556 . ?
Na3 Na6 Zn4 66.1(3) 8_556 5_666 ?
Na3 Na6 Zn5 65.4(4) 8_556 . ?
Na3 Na6 Na1 171.7(4) 8_556 4_665 ?
O22 Na6 Zn1 108.9(3) . 5_666 ?
O22 Na6 Zn2 102.6(4) . . ?
O22 Na6 Zn4 42.9(3) . 5_666 ?
O22 Na6 Zn5 40.2(4) . . ?
O22 Na6 Na1 81.7(4) . 4_665 ?
O22 Na6 Na3 90.0(6) . 8_556 ?
H22 Na6 Zn1 118.5(4) . 5_666 ?
H22 Na6 Zn2 109.4(4) . . ?
H22 Na6 Zn4 67.1(3) . 5_666 ?
H22 Na6 Zn5 64.1(4) . . ?
H22 Na6 Na1 49.5(4) . 4_665 ?
H22 Na6 Na3 122.2(6) . 8_556 ?
H22 Na6 O22 32.3(2) . . ?
O23 Na6 Zn1 35.9(5) 5_666 5_666 ?
O23 Na6 Zn2 114.3(7) 5_666 . ?
O23 Na6 Zn4 42.0(6) 5_666 5_666 ?
O23 Na6 Zn5 86.9(5) 5_666 . ?
O23 Na6 Na1 135.1(7) 5_666 4_665 ?
O23 Na6 Na3 43.0(7) 5_666 8_556 ?
O23 Na6 O22 83.9(6) 5_666 . ?
O23 Na6 H22 108.4(7) 5_666 . ?
O24 Na6 Zn1 113.8(3) . 5_666 ?
O24 Na6 Zn2 34.8(2) . . ?
O24 Na6 Zn4 88.1(3) . 5_666 ?
O24 Na6 Zn5 41.2(3) . . ?
O24 Na6 Na1 133.4(3) . 4_665 ?
O24 Na6 Na3 44.1(3) . 8_556 ?
O24 Na6 O22 81.0(5) . . ?
O24 Na6 H22 103.5(5) . . ?
O24 Na6 O23 85.2(7) . 5_666 ?
O4W Na6 Zn1 64.5(7) . 5_666 ?
O4W Na6 Zn2 72.8(7) . . ?
O4W Na6 Zn4 123.6(7) . 5_666 ?
O4W Na6 Zn5 126.5(7) . . ?
O4W Na6 Na1 117.2(7) . 4_665 ?
O4W Na6 Na3 71.1(8) . 8_556 ?
O4W Na6 O22 161.0(8) . . ?
O4W Na6 H22 166.7(8) . . ?
O4W Na6 O23 81.6(9) . 5_666 ?
O4W Na6 O24 85.7(7) . . ?
H4Wa Na6 Zn1 72.0(6) . 5_666 ?
H4Wa Na6 Zn2 59.1(5) . . ?
H4Wa Na6 Zn4 116.0(6) . 5_666 ?
H4Wa Na6 Zn5 106.4(6) . . ?
H4Wa Na6 Na1 133.7(6) . 4_665 ?
H4Wa Na6 Na3 54.4(7) . 8_556 ?
H4Wa Na6 O22 142.7(7) . . ?
H4Wa Na6 H22 168.3(7) . . ?
H4Wa Na6 O23 76.8(9) . 5_666 ?
H4Wa Na6 O24 66.0(6) . . ?
H4Wa Na6 O4W 20.1(2) . . ?
H4Wb Na6 Zn1 41.5(6) . 5_666 ?
H4Wb Na6 Zn2 96.9(6) . . ?
H4Wb Na6 Zn4 106.6(6) . 5_666 ?
H4Wb Na6 Zn5 139.1(5) . . ?
H4Wb Na6 Na1 113.2(5) . 4_665 ?
H4Wb Na6 Na3 74.2(7) . 8_556 ?
H4Wb Na6 O22 149.5(7) . . ?
H4Wb Na6 H22 152.2(7) . . ?
H4Wb Na6 O23 66.7(8) . 5_666 ?
H4Wb Na6 O24 103.2(6) . . ?
H4Wb Na6 O4W 24.5(3) . . ?
H4Wb Na6 H4Wa 39.3(4) . . ?
C30 Na6 Zn1 137.1(3) 4_665 5_666 ?
C30 Na6 Zn2 57.5(3) 4_665 . ?
C30 Na6 Zn4 152.4(3) 4_665 5_666 ?
C30 Na6 Zn5 99.1(3) 4_665 . ?
C30 Na6 Na1 56.0(3) 4_665 4_665 ?
C30 Na6 Na3 127.8(4) 4_665 8_556 ?
C30 Na6 O22 109.6(4) 4_665 . ?
C30 Na6 H22 86.6(4) 4_665 . ?
C30 Na6 O23 165.0(7) 4_665 5_666 ?
C30 Na6 O24 90.4(4) 4_665 . ?
C30 Na6 O4W 83.8(8) 4_665 . ?
C30 Na6 H4Wa 88.3(7) 4_665 . ?
C30 Na6 H4Wb 100.5(7) 4_665 . ?
C36 Na6 Zn1 56.4(3) 4_665 5_666 ?
C36 Na6 Zn2 139.8(3) 4_665 . ?
C36 Na6 Zn4 97.1(3) 4_665 5_666 ?
C36 Na6 Zn5 152.6(3) 4_665 . ?
C36 Na6 Na1 58.4(3) 4_665 4_665 ?
C36 Na6 Na3 125.9(4) 4_665 8_556 ?
C36 Na6 O22 112.4(5) 4_665 . ?
C36 Na6 H22 91.5(5) 4_665 . ?
C36 Na6 O23 89.3(6) 4_665 5_666 ?
C36 Na6 O24 164.9(5) 4_665 . ?
C36 Na6 O4W 79.6(7) 4_665 . ?
C36 Na6 H4Wa 99.1(6) 4_665 . ?
C36 Na6 H4Wb 61.7(6) 4_665 . ?
C36 Na6 C30 91.4(4) 4_665 4_665 ?
Zn4 Na7 Zn2 124.71(18) 5_666 4_665 ?
Zn5 Na7 Zn2 65.97(11) . 4_665 ?
Zn5 Na7 Zn4 63.30(12) . 5_666 ?
Na3 Na7 Zn2 72.1(2) 5_666 4_665 ?
Na3 Na7 Zn4 69.1(4) 5_666 5_666 ?
Na3 Na7 Zn5 66.9(4) 5_666 . ?
O1W Na7 Zn2 69.1(6) . 4_665 ?
O1W Na7 Zn4 133.5(7) . 5_666 ?
O1W Na7 Zn5 128.4(6) . . ?
O1W Na7 Na3 76.4(8) . 5_666 ?
H1Wa Na7 Zn2 59.3(5) . 4_665 ?
H1Wa Na7 Zn4 123.4(6) . 5_666 ?
H1Wa Na7 Zn5 111.1(5) . . ?
H1Wa Na7 Na3 59.2(6) . 5_666 ?
H1Wa Na7 O1W 18.6(3) . . ?
H1Wb Na7 Zn2 60.5(5) . 4_665 ?
H1Wb Na7 Zn4 152.6(6) . 5_666 ?
H1Wb Na7 Zn5 126.0(5) . . ?
H1Wb Na7 Na3 90.3(7) . 5_666 ?
H1Wb Na7 O1W 19.2(2) . . ?
H1Wb Na7 H1Wa 31.6(3) . . ?
O22 Na7 Zn2 105.4(4) . 4_665 ?
O22 Na7 Zn4 42.3(3) . 5_666 ?
O22 Na7 Zn5 42.8(4) . . ?
O22 Na7 Na3 94.0(5) . 5_666 ?
O22 Na7 O1W 169.9(8) . . ?
O22 Na7 H1Wa 151.3(6) . . ?
O22 Na7 H1Wb 163.0(7) . . ?
H22 Na7 Zn2 111.2(4) . 4_665 ?
H22 Na7 Zn4 64.9(3) . 5_666 ?
H22 Na7 Zn5 65.4(4) . . ?
H22 Na7 Na3 124.3(5) . 5_666 ?
H22 Na7 O1W 158.9(8) . . ?
H22 Na7 H1Wa 169.5(6) . . ?
H22 Na7 H1Wb 141.7(7) . . ?
H22 Na7 O22 30.4(2) . . ?
O24 Na7 Zn2 34.6(2) 4_665 4_665 ?
O24 Na7 Zn4 90.9(3) 4_665 5_666 ?
O24 Na7 Zn5 42.6(3) 4_665 . ?
O24 Na7 Na3 44.9(3) 4_665 5_666 ?
O24 Na7 O1W 85.8(7) 4_665 . ?
O24 Na7 H1Wa 68.9(6) 4_665 . ?
O24 Na7 H1Wb 86.3(6) 4_665 . ?
O24 Na7 O22 85.2(5) 4_665 . ?
O24 Na7 H22 106.2(5) 4_665 . ?
O25 Na7 Zn2 117.7(5) 5_666 4_665 ?
O25 Na7 Zn4 40.6(5) 5_666 5_666 ?
O25 Na7 Zn5 86.6(5) 5_666 . ?
O25 Na7 Na3 45.7(5) 5_666 5_666 ?
O25 Na7 O1W 92.8(9) 5_666 . ?
O25 Na7 H1Wa 84.7(8) 5_666 . ?
O25 Na7 H1Wb 112.0(8) 5_666 . ?
O25 Na7 O22 82.3(6) 5_666 . ?
O25 Na7 H22 104.7(6) 5_666 . ?
O25 Na7 O24 87.7(5) 5_666 4_665 ?
C32 Na7 Zn2 57.2(3) 4_665 4_665 ?
C32 Na7 Zn4 149.7(3) 4_665 5_666 ?
C32 Na7 Zn5 98.5(3) 4_665 . ?
C32 Na7 Na3 128.3(4) 4_665 5_666 ?
C32 Na7 O1W 76.8(7) 4_665 . ?
C32 Na7 H1Wa 84.9(6) 4_665 . ?
C32 Na7 H1Wb 57.6(7) 4_665 . ?
C32 Na7 O22 107.7(4) 4_665 . ?
C32 Na7 H22 85.9(4) 4_665 . ?
C32 Na7 O24 89.9(4) 4_665 4_665 ?
C32 Na7 O25 169.5(6) 4_665 5_666 ?
C34 Na7 Zn2 139.0(4) 4_665 4_665 ?
C34 Na7 Zn4 96.1(4) 4_665 5_666 ?
C34 Na7 Zn5 151.0(4) 4_665 . ?
C34 Na7 Na3 127.3(4) 4_665 5_666 ?
C34 Na7 O1W 80.5(7) 4_665 . ?
C34 Na7 H1Wa 97.2(6) 4_665 . ?
C34 Na7 H1Wb 81.9(6) 4_665 . ?
C34 Na7 O22 108.2(6) 4_665 . ?
C34 Na7 H22 87.8(5) 4_665 . ?
C34 Na7 O24 165.9(5) 4_665 4_665 ?
C34 Na7 O25 89.7(5) 4_665 5_666 ?
C34 Na7 C32 90.2(4) 4_665 4_665 ?
C1 O1 Na1 135.6(6) . . ?
C29 O1 Na1 113.9(6) . . ?
C29 O1 C1 110.5(8) . . ?
Zn4 O1O Zn4 180.0 4_665 . ?
Zn5 O1O Zn4 90.0 . . ?
Zn5 O1O Zn4 90.0 5_666 4_665 ?
Zn5 O1O Zn4 90.0 5_666 . ?
Zn5 O1O Zn4 90.0 . 4_665 ?
Zn5 O1O Zn5 180.0 . 5_666 ?
H1Oa O1O Zn4 133.4 . 4_665 ?
H1Oa O1O Zn4 133.4 4_665 . ?
H1Oa O1O Zn4 46.6 . . ?
H1Oa O1O Zn4 46.6 4_665 4_665 ?
H1Oa O1O Zn5 90.0 . 5_666 ?
H1Oa O1O Zn5 90.0 . . ?
H1Oa O1O Zn5 90.0 4_665 5_666 ?
H1Oa O1O Zn5 90.0 4_665 . ?
H1Oa O1O H1Oa 180.0 4_665 . ?
H1Ob O1O Zn4 51.8 . . ?
H1Ob O1O Zn4 128.2 . 4_665 ?
H1Ob O1O Zn4 51.8 4_665 4_665 ?
H1Ob O1O Zn4 128.2 4_665 . ?
H1Ob O1O Zn5 90.0 4_665 . ?
H1Ob O1O Zn5 90.0 . . ?
H1Ob O1O Zn5 90.0 . 5_666 ?
H1Ob O1O Zn5 90.0 4_665 5_666 ?
H1Ob O1O H1Oa 98.4 4_665 4_665 ?
H1Ob O1O H1Oa 81.6 4_665 . ?
H1Ob O1O H1Oa 98.4 . . ?
H1Ob O1O H1Oa 81.6 . 4_665 ?
H1Ob O1O H1Ob 180.0 . 4_665 ?
H1Oc O1O Zn4 87.6 8_556 4_665 ?
H1Oc O1O Zn4 92.4 5_666 4_665 ?
H1Oc O1O Zn4 87.6 4_665 . ?
H1Oc O1O Zn4 87.6 5_666 . ?
H1Oc O1O Zn4 92.4 4_665 4_665 ?
H1Oc O1O Zn4 92.4 8_556 . ?
H1Oc O1O Zn4 92.4 . . ?
H1Oc O1O Zn4 87.6 . 4_665 ?
H1Oc O1O Zn5 60.4 4_665 5_666 ?
H1Oc O1O Zn5 119.6 . . ?
H1Oc O1O Zn5 119.6 8_556 5_666 ?
H1Oc O1O Zn5 119.6 4_665 . ?
H1Oc O1O Zn5 119.6 5_666 5_666 ?
H1Oc O1O Zn5 60.4 8_556 . ?
H1Oc O1O Zn5 60.4 . 5_666 ?
H1Oc O1O Zn5 60.4 5_666 . ?
H1Oc O1O H1Oa 48.7 4_665 . ?
H1Oc O1O H1Oa 48.7 . 4_665 ?
H1Oc O1O H1Oa 48.7 8_556 4_665 ?
H1Oc O1O H1Oa 131.3 4_665 4_665 ?
H1Oc O1O H1Oa 131.3 8_556 . ?
H1Oc O1O H1Oa 48.7 5_666 . ?
H1Oc O1O H1Oa 131.3 5_666 4_665 ?
H1Oc O1O H1Oa 131.3 . . ?
H1Oc O1O H1Ob 131.1 5_666 . ?
H1Oc O1O H1Ob 48.9 5_666 4_665 ?
H1Oc O1O H1Ob 48.9 8_556 . ?
H1Oc O1O H1Ob 131.1 4_665 . ?
H1Oc O1O H1Ob 131.1 8_556 4_665 ?
H1Oc O1O H1Ob 48.9 . . ?
H1Oc O1O H1Ob 131.1 . 4_665 ?
H1Oc O1O H1Ob 48.9 4_665 4_665 ?
H1Oc O1O H1Oc 180.0 5_666 . ?
H1Oc O1O H1Oc 120.9 8_556 5_666 ?
H1Oc O1O H1Oc 120.9 . 4_665 ?
H1Oc O1O H1Oc 59.1 5_666 4_665 ?
H1Oc O1O H1Oc 180.0 8_556 4_665 ?
H1Oc O1O H1Oc 59.1 8_556 . ?
Na3 H1Oa Zn4 132.1(4) . . ?
O1O H1Oa Zn4 109.78(12) . . ?
O1O H1Oa Na3 118.1(4) . . ?
H1Oc H1Oa Zn4 141.83(3) 5_666 . ?
H1Oc H1Oa Zn4 141.83(3) 4_665 . ?
H1Oc H1Oa Na3 65.7(3) 4_665 . ?
H1Oc H1Oa Na3 65.7(3) 5_666 . ?
H1Oc H1Oa O1O 65.7 5_666 . ?
H1Oc H1Oa O1O 65.7 4_665 . ?
H1Oc H1Oa H1Oc 73.5 5_666 4_665 ?
Na3 H1Ob Zn4 126.2(5) 4_665 . ?
O1O H1Ob Zn4 104.14(11) 4_665 . ?
O1O H1Ob Na3 129.7(5) 4_665 4_665 ?
H1Oc H1Ob Zn4 140.32(4) . . ?
H1Oc H1Ob Zn4 140.32(4) 8_556 . ?
H1Oc H1Ob Na3 73.8(4) . 4_665 ?
H1Oc H1Ob Na3 73.8(4) 8_556 4_665 ?
H1Oc H1Ob O1O 66.5 8_556 4_665 ?
H1Oc H1Ob O1O 66.5 . 4_665 ?
H1Oc H1Ob H1Oc 73.8 8_556 . ?
Na3 H1Oc Zn5 128.78(16) 4_665 8_556 ?
O1O H1Oc Zn5 93.01(4) 4_665 8_556 ?
O1O H1Oc Na3 137.53(16) 4_665 4_665 ?
H1Oa H1Oc Zn5 118.336(18) 4_665 8_556 ?
H1Oa H1Oc Na3 95.2(4) 4_665 4_665 ?
H1Oa H1Oc O1O 65.6 4_665 4_665 ?
H1Ob H1Oc Zn5 117.961(18) . 8_556 ?
H1Ob H1Oc Na3 86.1(4) . 4_665 ?
H1Ob H1Oc O1O 64.6 . 4_665 ?
H1Ob H1Oc H1Oa 103.9 . 4_665 ?
H1Oc H1Oc Zn5 153.45(4) 8_556 8_556 ?
H1Oc H1Oc Na3 77.56(15) 8_556 4_665 ?
H1Oc H1Oc O1O 60.44194(2) 8_556 4_665 ?
H1Oc H1Oc H1Oa 53.25730(2) 8_556 4_665 ?
H1Oc H1Oc H1Ob 53.08897(2) 8_556 . ?
C9 O2 Na1 134.9(6) . . ?
C31 O2 Na1 114.4(7) . . ?
C31 O2 C9 110.7(8) . . ?
H2Wa O2W Zn5 120.7 4_665 . ?
H2Wa O2W Zn5 120.7 . . ?
H2Wa O2W H2Wa 118.6 . 4_665 ?
H2Wb O2W Zn5 120.3 . . ?
H2Wb O2W Zn5 120.3 4_665 . ?
H2Wb O2W H2Wa 76.8 4_665 . ?
H2Wb O2W H2Wa 76.8 . 4_665 ?
H2Wb O2W H2Wa 73.4 . . ?
H2Wb O2W H2Wa 73.4 4_665 4_665 ?
H2Wb O2W H2Wb 119.4 4_665 . ?
C16 O3 Na1 136.5(6) . . ?
C33B O3 Na1 112.0(14) . . ?
C33B O3 C16 109.0(15) . . ?
C33A O3 Na1 111.6(11) . . ?
C33A O3 C16 109.7(12) . . ?
H3Wa O3W Zn4 110.3 . . ?
H3Wa O3W Zn4 110.3 8_556 . ?
H3Wa O3W H3Wa 109.2(4) 8_556 . ?
H3Wb O3W Zn4 108.2 . . ?
H3Wb O3W H3Wa 109.3 . 8_556 ?
H3Wb O3W H3Wa 109.3 . . ?
C23 O4 Na1 132.0(5) . . ?
C35B O4 Na1 116.2(11) . . ?
C35B O4 C23 109.0(11) . . ?
C35A O4 Na1 112.2(11) . . ?
C35A O4 C23 114.2(12) . . ?
C30 O5B Na1 113.5(17) . . ?
C30 O6 Zn2 138.4(9) . 4_665 ?
H1Wa O1W Zn7 111.1 . . ?
H1Wa O1W Na7 111.1(6) . . ?
H1Wb O1W Zn7 108.3 . . ?
H1Wb O1W Na7 108.3(7) . . ?
H1Wb O1W H1Wa 104.5 . . ?
O1W H1Wa Na7 50.3(5) . . ?
O1W H1Wb Na7 52.5(6) . . ?
C32 O8 Zn2 137.2(9) . . ?
C34 O9A Na1 115.6(19) . . ?
C34 O10A Zn3A 128.6(17) . 8_556 ?
C36 O11B Na1 118.8(12) . . ?
C36 O12 Zn1 137.9(13) . 8_556 ?
C37 O13 Na2 130.4(6) . 8_556 ?
C53B O13 Na2 111.9(13) . 8_556 ?
C53B O13 C37 108.2(14) . . ?
C53A O13 Na2 116.6(13) . 8_556 ?
C53A O13 C37 112.5(13) . . ?
C55 O14 Na2 112.9(11) 8_556 . ?
C55 O14 Na2 112.9(11) . . ?
C45 O14 Na2 139.0(11) . . ?
C45 O14 C55 106.6(14) . 8_556 ?
C45 O14 C55 106.6(14) . . ?
C48 O15 Na2 136.6(14) . . ?
C57 O15 Na2 119.8(15) . . ?
C57 O15 C48 103.6(19) . . ?
C54 O16A Na2 112.2(12) . 8_556 ?
C54 O16B Na2 109.5(18) . 8_556 ?
C54 O17A Zn2 134.0(17) . . ?
O18 O18 Na2 77.4(5) 8_556 8_556 ?
C56 O18 Na2 116.3(14) 8_556 8_556 ?
C56 O19 Zn1 131.3(12) . 4_665 ?
C34 O10B Zn3B 119.5(17) . 8_556 ?
C58 O21 Zn3A 138(2) . . ?
C58 O21 Zn3B 176(2) . . ?
Zn5 O22 Zn4 99.6(5) . 5_666 ?
Zn6 O22 Zn4 101.1(5) . 5_666 ?
Zn6 O22 Zn5 105.7(5) . . ?
Zn7 O22 Zn4 100.8(5) . 5_666 ?
Zn7 O22 Zn5 99.4(5) . . ?
Zn7 O22 Zn6 143.2(7) . . ?
Na6 O22 Zn4 101.1(5) . 5_666 ?
Na6 O22 Zn5 105.7(5) . . ?
Na6 O22 Zn7 143.2(7) . . ?
Na7 O22 Zn4 100.8(5) . 5_666 ?
Na7 O22 Zn5 99.4(5) . . ?
Na7 O22 Zn6 143.2(7) . . ?
Na7 O22 Na6 143.2(7) . . ?
H22 O22 Zn4 130.2(3) . 5_666 ?
H22 O22 Zn5 130.2(3) . . ?
H22 O22 Zn6 68.3(4) . . ?
H22 O22 Zn7 75.0(3) . . ?
H22 O22 Na6 68.3(4) . . ?
H22 O22 Na7 75.0(3) . . ?
Zn7 H22 Zn6 154.0(7) . . ?
Na6 H22 Zn7 154.0(7) . . ?
Na7 H22 Zn6 154.0(7) . . ?
Na7 H22 Na6 154.0(7) . . ?
O22 H22 Zn6 79.4(4) . . ?
O22 H22 Zn7 74.7(3) . . ?
O22 H22 Na6 79.4(4) . . ?
O22 H22 Na7 74.7(3) . . ?
Zn4 O23 Zn1 123.5(16) . . ?
Na3 O23 Zn1 128.3(15) 4_665 . ?
Na3 O23 Zn4 108.2(11) 4_665 . ?
Na6 O23 Zn1 91.7(5) 4_665 . ?
Na6 O23 Zn1 91.7(5) 5_666 . ?
Na6 O23 Zn4 82.2(6) 4_665 . ?
Na6 O23 Zn4 82.2(6) 5_666 . ?
Na6 O23 Na3 95.4(6) 5_666 4_665 ?
Na6 O23 Na3 95.4(6) 4_665 4_665 ?
Na6 O23 Na6 163.2(13) 4_665 5_666 ?
Zn5 O24 Zn2 121.3(7) 4_665 . ?
Zn7 O24 Zn2 93.9(6) 4_665 . ?
Zn7 O24 Zn5 83.4(6) 4_665 4_665 ?
Na3 O24 Zn2 132.7(9) 8_556 . ?
Na3 O24 Zn5 106.0(7) 8_556 4_665 ?
Na3 O24 Zn7 94.0(7) 8_556 4_665 ?
Na6 O24 Zn2 89.8(7) . . ?
Na6 O24 Zn5 83.3(6) . 4_665 ?
Na6 O24 Zn7 166.3(6) . 4_665 ?
Na6 O24 Na3 93.1(6) . 8_556 ?
Na7 O24 Zn2 93.9(6) 4_665 . ?
Na7 O24 Zn5 83.4(6) 4_665 4_665 ?
Na7 O24 Na3 94.0(7) 4_665 8_556 ?
Na7 O24 Na6 166.3(6) 4_665 . ?
Zn4 O25 Zn3A 118.8(11) . . ?
Na3 O25 Zn3A 129.1(12) . . ?
Na3 O25 Zn4 112.1(9) . . ?
Na7 O25 Zn3A 91.0(4) 5_666 . ?
Na7 O25 Zn3A 91.0(4) 4_665 . ?
Na7 O25 Zn4 85.6(5) 5_666 . ?
Na7 O25 Zn4 85.6(5) 4_665 . ?
Na7 O25 Na3 92.8(5) 5_666 . ?
Na7 O25 Na3 92.8(5) 4_665 . ?
Na7 O25 Na7 170.9(10) 4_665 5_666 ?
Na3 O20 Na2 89.8(8) . . ?
O20 O20 Na2 75.2(4) 8_556 . ?
O20 O20 Na3 78.0(3) 8_556 . ?
C58 O20 Na2 114.3(13) . . ?
C58 O20 Na3 121.9(15) . . ?
C34 O9B Na1 100.6(16) . . ?
C32 O7 Na1 122.5(9) . . ?
C30 O5A Na1 117.2(15) . . ?
C36 O11A Na1 98.0(14) . . ?
C54 O17B Zn2 128.0(17) . . ?
H4Wa O4W Zn6 109.9 . . ?
H4Wa O4W Na6 109.9(6) . . ?
H4Wb O4W Zn6 101.6 . . ?
H4Wb O4W Na6 101.6(7) . . ?
H4Wb O4W H4Wa 117.1 . . ?
O4W H4Wa Na6 49.9(6) . . ?
Na6 H4Wb Zn1 91.6(10) . 5_666 ?
O4W H4Wb Zn1 139.2(7) . 5_666 ?
O4W H4Wb Na6 53.9(6) . . ?
C2 C1 O1 119.7 . . ?
C6 C1 O1 119.9 . . ?
C6 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C28 C2 C1 119.6(7) . . ?
C28 C2 C3 119.9(7) . . ?
H3 C3 C2 120.0(3) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0(3) . . ?
H4 C4 C3 120.0(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0(3) . . ?
H5 C5 C4 120.0(3) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0(3) . . ?
C5 C6 C1 120.0 . . ?
C7 C6 C1 120.2(6) . . ?
C7 C6 C5 119.5(6) . . ?
H55a C55 O14 110.1(8) . 8_556 ?
H55b C55 O14 113.1(18) 8_556 8_556 ?
H55b C55 H55a 102(2) 8_556 . ?
C56 C55 O14 108.2(17) 8_556 8_556 ?
C56 C55 H55a 110.1(9) 8_556 . ?
C56 C55 H55b 113.1(18) 8_556 8_556 ?
C55 H55b C55 48(2) . 8_556 ?
H7a C7 C6 109.2(5) . . ?
H7b C7 C6 109.2(5) . . ?
H7b C7 H7a 107.9 . . ?
C8 C7 C6 112.2(9) . . ?
C8 C7 H7a 109.2(5) . . ?
C8 C7 H7b 109.2(5) . . ?
C10 C9 O2 120.4 . . ?
C8 C9 O2 119.3 . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C14 C10 C9 121.0(9) . . ?
C14 C10 C11 118.5(9) . . ?
H11 C11 C10 120.0(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0(3) . . ?
H12 C12 C11 120.0(3) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0(3) . . ?
H13 C13 C12 120.0(3) . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0(3) . . ?
C9 C8 C7 120.6(6) . . ?
C13 C8 C7 119.2(7) . . ?
C13 C8 C9 120.0 . . ?
H14a C14 C10 109.4(7) . . ?
H14b C14 C10 109.4(7) . . ?
H14b C14 H14a 107.99189287(2) . . ?
C15 C14 C10 111.3(11) . . ?
C15 C14 H14a 109.4(6) . . ?
C15 C14 H14b 109.4(8) . . ?
C17 C16 O3 118.9 . . ?
C15 C16 O3 120.8 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C21 C17 C16 121.1(8) . . ?
C21 C17 C18 118.6(8) . . ?
H18 C18 C17 120.0(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0(3) . . ?
H19 C19 C18 120.0(3) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0(3) . . ?
H20 C20 C19 120.0(3) . . ?
C15 C20 C19 120.0 . . ?
C15 C20 H20 120.0(3) . . ?
C16 C15 C14 122.3(9) . . ?
C20 C15 C14 117.3(9) . . ?
C20 C15 C16 120.0 . . ?
H21a C21 C17 109.7(6) . . ?
H21b C21 C17 109.7(6) . . ?
H21b C21 H21a 108.167254217(18) . . ?
C22 C21 C17 110.0(8) . . ?
C22 C21 H21a 109.7(6) . . ?
C22 C21 H21b 109.7(6) . . ?
C24 C23 O4 119.2 . . ?
C22 C23 O4 120.7 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C28 C24 C23 119.7(7) . . ?
C28 C24 C25 119.4(7) . . ?
H25 C25 C24 120.0(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0(3) . . ?
H26 C26 C25 120.0(3) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0(3) . . ?
H27 C27 C26 120.0(3) . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0(3) . . ?
C23 C22 C21 121.4(7) . . ?
C27 C22 C21 118.3(7) . . ?
C27 C22 C23 120.0 . . ?
C24 C28 C2 112.0(11) . . ?
H28a C28 C2 109.2(7) . . ?
H28a C28 C24 109.2(6) . . ?
H28b C28 C2 109.2(6) . . ?
H28b C28 C24 109.2(6) . . ?
H28b C28 H28a 107.9 . . ?
H29a C29 O1 108.4(7) . . ?
H29b C29 O1 108.4(8) . . ?
H29b C29 H29a 107.5 . . ?
C30 C29 O1 115.5(11) . . ?
C30 C29 H29a 108.4(9) . . ?
C30 C29 H29b 108.4(9) . . ?
O6 C30 Na6 87.2(8) . 4_665 ?
O6 C30 O5B 120.5(15) . . ?
O5A C30 Na6 50.8(15) . 4_665 ?
O5A C30 O6 116.2(15) . . ?
C29 C30 Na6 142.5(10) . 4_665 ?
C29 C30 O5B 112.4(14) . . ?
C29 C30 O6 119.4(13) . . ?
C29 C30 O5A 122.5(18) . . ?
H31a C31 O2 108.5(8) . . ?
H31b C31 O2 108.5(8) . . ?
H31b C31 H31a 107.5 . . ?
C32 C31 O2 115.0(11) . . ?
C32 C31 H31a 108.5(9) . . ?
C32 C31 H31b 108.5(9) . . ?
O8 C32 Na7 90.7(7) . 4_665 ?
O7 C32 O8 125.3(12) . . ?
C31 C32 Na7 149.0(10) . 4_665 ?
C31 C32 O8 116.9(11) . . ?
C31 C32 O7 117.6(13) . . ?
O10A C34 Na7 91.2(12) . 4_665 ?
O10A C34 O9A 112(2) . . ?
O10B C34 Na7 59.8(12) . 4_665 ?
O10B C34 O9A 87(2) . . ?
O10B C34 O10A 55.2(14) . . ?
O9B C34 Na7 89.0(19) . 4_665 ?
O9B C34 O9A 70(2) . . ?
O9B C34 O10A 98(2) . . ?
O9B C34 O10B 135(2) . . ?
C33B C34 Na7 118.2(19) . 4_665 ?
C33B C34 O9A 109(2) . . ?
C33B C34 O10A 132(2) . . ?
C33B C34 O10B 106(2) . . ?
C33B C34 O9B 118(2) . . ?
C33A C34 Na7 152.7(18) . 4_665 ?
C33A C34 O9A 131(2) . . ?
C33A C34 O10A 116(2) . . ?
C33A C34 O10B 131(3) . . ?
C33A C34 O9B 92(3) . . ?
H35a C35B O4 109.9(11) . . ?
H35b C35B O4 109.9(12) . . ?
H35b C35B H35a 108.3 . . ?
C36 C35B O4 108.9(17) . . ?
C36 C35B H35a 109.9(11) . . ?
C36 C35B H35b 109.9(12) . . ?
O12 C36 Na6 88.7(10) . 4_665 ?
O12 C36 O11B 117.5(15) . . ?
O11A C36 Na6 74.4(18) . 4_665 ?
O11A C36 O11B 58(2) . . ?
O11A C36 O12 112.0(17) . . ?
C35B C36 Na6 149.8(12) . 4_665 ?
C35B C36 O11B 121.2(15) . . ?
C35B C36 O12 121.2(16) . . ?
C35B C36 O11A 95.8(19) . . ?
C35A C36 Na6 128.2(14) . 4_665 ?
C35A C36 O11B 111.4(17) . . ?
C35A C36 O12 121.8(16) . . ?
C35A C36 O11A 119.9(18) . . ?
C37 C38 C39 120.0 . . ?
C52 C38 C39 121.1 . . ?
C52 C38 C37 118.8 . . ?
H39 C39 C38 120.0(4) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0(4) . . ?
H40 C40 C39 120.0(4) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0(4) . . ?
H41 C41 C40 120.0(4) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0(4) . . ?
C37 C42 C41 120.0 . . ?
C43 C42 C41 119.5(10) . . ?
C43 C42 C37 120.3(10) . . ?
C38 C37 O13 121.8(9) . . ?
C42 C37 O13 118.0(9) . . ?
C42 C37 C38 120.0 . . ?
H43a C43 C42 108.4(8) . . ?
H43b C43 C42 108.4(9) . . ?
H43b C43 H43a 107.5 . . ?
C44 C43 C42 115.4(14) . . ?
C44 C43 H43a 108.4(8) . . ?
C44 C43 H43b 108.4(8) . . ?
C45 C44 C43 123.3(12) 8_556 . ?
C46 C44 C43 115.8(15) . . ?
C46 C44 C45 120.0(19) . 8_556 ?
C44 C45 O14 117.9(10) 8_556 . ?
C44 C45 O14 117.9(10) . . ?
C44 C45 C44 124(2) . 8_556 ?
H46 C46 C44 124.6(12) . . ?
C47 C46 C44 111(2) 8_556 . ?
C47 C46 H46 124.6(14) 8_556 . ?
C46 C47 C46 132(3) . 8_556 ?
H47 C47 C46 113.9(14) . 8_556 ?
H47 C47 C46 113.9(14) . . ?
C49 C48 O15 115.9(12) 8_556 . ?
C49 C48 O15 115.9(12) . . ?
C49 C48 C49 127(2) . 8_556 ?
C50 C49 C48 115(2) . 8_556 ?
C52 C49 C48 120.5(15) . 8_556 ?
C52 C49 C50 123.8(19) . . ?
H50 C50 C49 121.4(14) . . ?
C51 C50 C49 117(3) . . ?
C51 C50 H50 121.4(18) . . ?
C50 C51 C50 127(4) 8_556 . ?
H51 C51 C50 116.3(19) . 8_556 ?
H51 C51 C50 116.3(19) . . ?
C49 C52 C38 104.1(16) . . ?
H52a C52 C38 110.9(11) . . ?
H52a C52 C49 110.9(11) . . ?
H52b C52 C38 110.9(9) . . ?
H52b C52 C49 110.9(10) . . ?
H52b C52 H52a 109.0 . . ?
H53a C53B O13 111.5(12) . . ?
H53b C53B O13 111.5(16) . . ?
H53b C53B H53a 109.34395578(2) . . ?
C54 C53B O13 101(2) . . ?
C54 C53B H53a 111.5(12) . . ?
C54 C53B H53b 111.5(15) . . ?
O16B C54 O16A 78(2) . . ?
O17A C54 O16A 124.8(17) . . ?
O17A C54 O16B 104(2) . . ?
O17B C54 O16A 99.8(16) . . ?
O17B C54 O16B 131(2) . . ?
C53B C54 O16A 87.0(18) . . ?
C53B C54 O16B 120.8(18) . . ?
C53B C54 O17A 129.9(17) . . ?
C53B C54 O17B 107.9(18) . . ?
C53A C54 O16A 114.5(17) . . ?
C53A C54 O16B 95(2) . . ?
C53A C54 O17A 120.0(17) . . ?
C53A C54 O17B 128(2) . . ?
O18 C56 O18 52(2) . 8_556 ?
O19 C56 O18 121.5(17) . . ?
O19 C56 O18 121.5(17) . 8_556 ?
C55 C56 O18 107.8(16) 8_556 8_556 ?
C55 C56 O18 122.4(19) . 8_556 ?
C55 C56 O18 122.4(19) 8_556 . ?
C55 C56 O18 107.8(16) . . ?
C55 C56 O19 114.5(17) . . ?
C55 C56 O19 114.5(17) 8_556 . ?
H57 C57 O15 110.4 8_556 . ?
H57 C57 O15 110.4 . . ?
H57 C57 H57 108.6(3) . 8_556 ?
C58 C57 O15 107(2) . . ?
C58 C57 H57 110.4(5) . . ?
C58 C57 H57 110.4(5) . 8_556 ?
O20 C58 O21 124(2) . . ?
O20 C58 O21 124(2) 8_556 . ?
O20 C58 O20 58.5(18) 8_556 . ?
C57 C58 O21 107.7(19) . . ?
C57 C58 O20 117.7(18) . 8_556 ?
C57 C58 O20 117.7(18) . . ?
C34 C33B O3 107(3) . . ?
H33a C33B O3 110.4(15) . . ?
H33a C33B C34 110.4(15) . . ?
H33b C33B O3 110(2) . . ?
H33b C33B C34 110.4(18) . . ?
H33b C33B H33a 108.585499(11) . . ?
C54 C53A O13 114.3(18) . . ?
H53c C53A O13 108.7(19) . . ?
H53c C53A C54 108.7(18) . . ?
H53d C53A O13 108.7(17) . . ?
H53d C53A C54 108.7(17) . . ?
H53d C53A H53c 107.6 . . ?
C36 C35A O4 115.6(18) . . ?
H35c C35A O4 108.4(11) . . ?
H35c C35A C36 108.4(13) . . ?
H35d C35A O4 108.4(11) . . ?
H35d C35A C36 108.4(12) . . ?
H35d C35A H35c 107.4 . . ?
C34 C33A O3 111(2) . . ?
H33c C33A O3 109.4(17) . . ?
H33c C33A C34 109(2) . . ?
H33d C33A O3 109.4(14) . . ?
H33d C33A C34 109.4(19) . . ?
H33d C33A H33c 108.0 . . ?
C1SD S1B O1SD 113.7(7) . . ?
C2SD S1B O1SD 106.1(7) . . ?
C2SD S1B C1SD 96.6(6) . . ?
C1SD S1A O1SD 112.3(6) . . ?
C2SD S1A O1SD 106.3(7) . . ?
C2SD S1A C1SD 101.1(7) . . ?
S1A O1SD S1B 50.5(5) . . ?
H1Sd C1SD S1B 109.5 . . ?
H1Sd C1SD S1A 116.5 . . ?
H1Se C1SD S1B 109.5 . . ?
H1Se C1SD S1A 67.4 . . ?
H1Se C1SD H1Sd 109.5 . . ?
H1Sf C1SD S1B 109.5 . . ?
H1Sf C1SD S1A 132.1 . . ?
H1Sf C1SD H1Sd 109.5 . . ?
H1Sf C1SD H1Se 109.5 . . ?
H1Sa C1SD S1B 72.6 . . ?
H1Sa C1SD S1A 109.5 . . ?
H1Sa C1SD H1Sd 107.8 . . ?
H1Sa C1SD H1Se 139.0 . . ?
H1Sb C1SD S1B 102.8 . . ?
H1Sb C1SD S1A 109.5 . . ?
H1Sb C1SD H1Se 109.7 . . ?
H1Sb C1SD H1Sf 115.6 . . ?
H1Sb C1SD H1Sa 109.5 . . ?
H1Sc C1SD S1B 144.2 . . ?
H1Sc C1SD S1A 109.5 . . ?
H1Sc C1SD H1Sd 103.8 . . ?
H1Sc C1SD H1Sf 70.0 . . ?
H1Sc C1SD H1Sa 109.5 . . ?
H1Sc C1SD H1Sb 109.5 . . ?
H2Sd C2SD S1B 109.5 . . ?
H2Sd C2SD S1A 84.9 . . ?
H2Se C2SD S1B 109.5 . . ?
H2Se C2SD S1A 88.0 . . ?
H2Se C2SD H2Sd 109.5 . . ?
H2Sf C2SD S1B 109.5 . . ?
H2Sf C2SD S1A 150.8 . . ?
H2Sf C2SD H2Sd 109.5 . . ?
H2Sa C2SD S1B 119.2 . . ?
H2Sa C2SD S1A 109.5 . . ?
H2Sa C2SD H2Sd 120.1 . . ?
H2Sb C2SD S1B 68.4 . . ?
H2Sb C2SD S1A 109.5 . . ?
H2Sb C2SD H2Sd 119.8 . . ?
H2Sb C2SD H2Se 128.5 . . ?
H2Sb C2SD H2Sa 109.5 . . ?
H2Sc C2SD S1A 109.5 . . ?
H2Sc C2SD H2Se 109.1 . . ?
H2Sc C2SD H2Sf 87.3 . . ?
H2Sc C2SD H2Sa 109.5 . . ?
C3SD S2 O2SD 108.0(8) . . ?
C3SD S2 O2SD 108.0(8) 8_556 . ?
C3SD S2 C3SD 102.9(14) . 8_556 ?
H3Sa C3SD S2 109.5 . 8_556 ?
H3Sb C3SD S2 109.5 . 8_556 ?
H3Sb C3SD H3Sa 109.5 . . ?
H3Sc C3SD S2 109.5 . 8_556 ?
H3Sc C3SD H3Sa 109.5 . . ?
H3Sc C3SD H3Sb 109.5 . . ?
H1Sh O1S H1Sg 109.9 . . ?


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
Zn1 O12 C36 Na6 -24.1(17) 8_556 . . 4_665 ?
Zn1 O12 C36 Na6 -24.1(17) . . . 4_665 ?
Zn1 O12 C36 O11B -16(2) . . . . ?
Zn1 O12 C36 O11B -16(2) 8_556 . . . ?
Zn1 O12 C36 O11A 48(3) 8_556 . . . ?
Zn1 O12 C36 O11A 48(3) . . . . ?
Zn1 O12 C36 C35B 160(2) 8_556 . . . ?
Zn1 O12 C36 C35B 160(2) . . . . ?
Zn1 O12 C36 C35A -160(2) 8_556 . . . ?
Zn1 O12 C36 C35A -160(2) . . . . ?
Zn1 O19 C56 O18 30.8(11) 4_665 . . . ?
Zn1 O19 C56 O18 -30.8(11) 4_665 . . 8_556 ?
Zn1 O19 C56 C55 -163.1(9) 4_665 . . 8_556 ?
Zn1 O19 C56 C55 163.1(9) 4_665 . . . ?
Zn2 O6 C30 Na6 26.5(13) . 4_665 4_665 . ?
Zn2 O6 C30 O5B 31(2) 4_665 . . . ?
Zn2 O6 C30 O5A -17(2) 4_665 . . . ?
Zn2 O6 C30 C29 178.7(16) 4_665 . . . ?
Zn2 O8 C32 Na7 -7.5(14) . . . 4_665 ?
Zn2 O8 C32 O7 2(2) . . . . ?
Zn2 O8 C32 C31 -172.8(16) . . . . ?
Zn2 O17A C54 O16A 3(3) . . . . ?
Zn2 O17A C54 O16B -83(3) . . . . ?
Zn2 O17A C54 O17B 58(3) . . . . ?
Zn2 O17A C54 C53B 123(3) . . . . ?
Zn2 O17A C54 C53A 173(3) . . . . ?
Zn2 O17B C54 O16A 86(2) . . . . ?
Zn2 O17B C54 O16B 3(3) . . . . ?
Zn2 O17B C54 O17A -51(2) . . . . ?
Zn2 O17B C54 C53B 176(2) . . . . ?
Zn2 O17B C54 C53A -142(2) . . . . ?
Zn3A O10A C34 Na7 -5(2) . . . 4_665 ?
Zn3A O10A C34 Na7 -5(2) 8_556 . . 4_665 ?
Zn3A O10A C34 O9A -22(3) 8_556 . . . ?
Zn3A O10A C34 O9A -22(3) . . . . ?
Zn3A O10A C34 O10B 46(2) 8_556 . . . ?
Zn3A O10A C34 O10B 46(2) . . . . ?
Zn3A O10A C34 O9B -94(3) 8_556 . . . ?
Zn3A O10A C34 O9B -94(3) . . . . ?
Zn3A O10A C34 C33B 126(3) 8_556 . . . ?
Zn3A O10A C34 C33B 126(3) . . . . ?
Zn3A O10A C34 C33A 170(3) 8_556 . . . ?
Zn3A O10A C34 C33A 170(3) . . . . ?
Zn3A O21 Zn3B O10B -76.3(8) . . . 8_556 ?
Zn3A O21 Zn3B O10B 76.3(8) . . . . ?
Zn3A O21 C58 O20 -36.2(12) . . . 8_556 ?
Zn3A O21 C58 O20 36.2(12) . . . . ?
Zn3A O21 C58 C57 180.0 . . . . ?
Zn3B O10B C34 Na7 120(2) . . . 4_665 ?
Zn3B O10B C34 Na7 120(2) 8_556 . . 4_665 ?
Zn3B O10B C34 O9A 125(3) . . . . ?
Zn3B O10B C34 O9A 125(3) 8_556 . . . ?
Zn3B O10B C34 O10A 4.5(19) 8_556 . . . ?
Zn3B O10B C34 O10A 4.5(19) . . . . ?
Zn3B O10B C34 O9B 68(3) 8_556 . . . ?
Zn3B O10B C34 O9B 68(3) . . . . ?
Zn3B O10B C34 C33B -126(2) 8_556 . . . ?
Zn3B O10B C34 C33B -126(2) . . . . ?
Zn3B O10B C34 C33A -91(3) . . . . ?
Zn3B O10B C34 C33A -91(3) 8_556 . . . ?
Na1 O1 C1 C2 93.8(8) . . . . ?
Na1 O1 C1 C6 -93.7(8) . . . . ?
Na1 O1 C29 C30 2.1(8) . . . . ?
Na1 O2 C9 C10 -94.9(8) . . . . ?
Na1 O2 C9 C8 91.6(7) . . . . ?
Na1 O2 C31 C32 8.7(8) . . . . ?
Na1 O3 C16 C17 -90.6(10) . . . . ?
Na1 O3 C16 C15 94.9(9) . . . . ?
Na1 O3 C33B C34 46.2(11) . . . . ?
Na1 O3 C33A C34 -26.9(15) . . . . ?
Na1 O4 C23 C24 -96.9(7) . . . . ?
Na1 O4 C23 C22 87.0(7) . . . . ?
Na1 O4 C35B C36 34.8(9) . . . . ?
Na1 O4 C35A C36 -35.0(9) . . . . ?
Na1 O5B C30 Na6 -154(3) . . . 4_665 ?
Na1 O5B C30 O6 -163.2(11) . . . . ?
Na1 O5B C30 O5A -67(3) . . . . ?
Na1 O5B C30 C29 47.4(17) . . . . ?
Na1 O9A C34 Na7 164(6) . . . 4_665 ?
Na1 O9A C34 O10A -154.5(18) . . . . ?
Na1 O9A C34 O10B 155(2) . . . . ?
Na1 O9A C34 O9B -64(2) . . . . ?
Na1 O9A C34 C33B 49(2) . . . . ?
Na1 O9A C34 C33A 11(4) . . . . ?
Na1 O11B C36 Na6 -167(4) . . . 4_665 ?
Na1 O11B C36 O12 175.9(14) . . . . ?
Na1 O11B C36 O11A 76(2) . . . . ?
Na1 O11B C36 C35B -0(2) . . . . ?
Na1 O11B C36 C35A -37(2) . . . . ?
Na1 O9B C34 Na7 70.3(9) . . . 4_665 ?
Na1 O9B C34 O9A 50.7(19) . . . . ?
Na1 O9B C34 O10A 161.4(14) . . . . ?
Na1 O9B C34 O10B 113.5(17) . . . . ?
Na1 O9B C34 C33B -51(2) . . . . ?
Na1 O9B C34 C33A -82.4(18) . . . . ?
Na1 O7 C32 Na7 175(3) . . . 4_665 ?
Na1 O7 C32 O8 158.8(12) . . . . ?
Na1 O7 C32 C31 -26.3(17) . . . . ?
Na1 O5A C30 Na6 110(2) . . . 4_665 ?
Na1 O5A C30 O5B 64(2) . . . . ?
Na1 O5A C30 O6 171.4(13) . . . . ?
Na1 O5A C30 C29 -24(2) . . . . ?
Na1 O11A C36 Na6 -77.2(12) . . . 4_665 ?
Na1 O11A C36 O11B -49.6(16) . . . . ?
Na1 O11A C36 O12 -159.2(11) . . . . ?
Na1 O11A C36 C35B 73.7(15) . . . . ?
Na1 O11A C36 C35A 48(2) . . . . ?
Na2 O13 C37 C38 89.2(9) . . . . ?
Na2 O13 C37 C38 89.2(9) 8_556 . . . ?
Na2 O13 C37 C42 -96.3(9) . . . . ?
Na2 O13 C37 C42 -96.3(9) 8_556 . . . ?
Na2 O13 C53B C54 54.9(10) 8_556 . . . ?
Na2 O13 C53B C54 54.9(10) . . . . ?
Na2 O13 C53A C54 -28.1(10) 8_556 . . . ?
Na2 O13 C53A C54 -28.1(10) . . . . ?
Na2 O14 C55 C56 -29.0(5) . . 8_556 . ?
Na2 O14 C55 C56 29.0(5) . . . 8_556 ?
Na2 O14 C45 C44 86.4(10) . . . . ?
Na2 O14 C45 C44 -86.4(10) . . . 8_556 ?
Na2 O15 C48 C49 94.5(12) . . . 8_556 ?
Na2 O15 C48 C49 -94.5(12) . . . . ?
Na2 O15 C57 C58 0.0 . . . . ?
Na2 O16A C54 O16B -47.1(16) 8_556 . . . ?
Na2 O16A C54 O16B -47.1(16) . . . . ?
Na2 O16A C54 O17A -146.6(16) . . . . ?
Na2 O16A C54 O17A -146.6(16) 8_556 . . . ?
Na2 O16A C54 O17B -177.2(16) 8_556 . . . ?
Na2 O16A C54 O17B -177.2(16) . . . . ?
Na2 O16A C54 C53B 75.2(15) . . . . ?
Na2 O16A C54 C53B 75.2(15) 8_556 . . . ?
Na2 O16A C54 C53A 43(2) 8_556 . . . ?
Na2 O16A C54 C53A 43(2) . . . . ?
Na2 O16B C54 O16A 43.6(15) 8_556 . . . ?
Na2 O16B C54 O16A 43.6(15) . . . . ?
Na2 O16B C54 O17A 167.0(16) 8_556 . . . ?
Na2 O16B C54 O17A 167.0(16) . . . . ?
Na2 O16B C54 O17B 136.6(16) 8_556 . . . ?
Na2 O16B C54 O17B 136.6(16) . . . . ?
Na2 O16B C54 C53B -36(3) 8_556 . . . ?
Na2 O16B C54 C53B -36(3) . . . . ?
Na2 O16B C54 C53A -70.3(19) . . . . ?
Na2 O16B C54 C53A -70.3(19) 8_556 . . . ?
Na2 O18 O18 C56 -127.8(13) . 8_556 . 8_556 ?
Na2 O18 O18 C56 127.8(13) . . 8_556 . ?
Na2 O18 C56 O18 -59(2) . . 8_556 8_556 ?
Na2 O18 C56 O18 59(2) . 8_556 . . ?
Na2 O18 C56 O19 166.7(8) . 8_556 . . ?
Na2 O18 C56 O19 -166.7(8) . . 8_556 8_556 ?
Na2 O18 C56 C55 -28.4(18) . 8_556 . . ?
Na2 O18 C56 C55 28.4(18) . . 8_556 8_556 ?
Na2 O18 C56 C55 58.3(15) . . 8_556 . ?
Na2 O18 C56 C55 -58.3(15) . 8_556 . 8_556 ?
Na2 O20 O20 Na3 -93.0(8) . . 8_556 8_556 ?
Na2 O20 O20 Na3 93.0(8) . 8_556 . . ?
Na2 O20 O20 C58 129.4(15) . . 8_556 8_556 ?
Na2 O20 O20 C58 -129.4(15) . 8_556 . . ?
Na2 O20 C58 O21 -167.4(11) 8_556 . . . ?
Na2 O20 C58 O21 -167.4(11) . . . . ?
Na2 O20 C58 O20 -55(2) . . . 8_556 ?
Na2 O20 C58 O20 55(2) . 8_556 8_556 . ?
Na2 O20 C58 C57 52.1(14) . . . . ?
Na2 O20 C58 C57 52.1(14) 8_556 . . . ?
Na3 O20 O20 C58 -137.6(14) . . 8_556 8_556 ?
Na3 O20 O20 C58 137.6(14) . 8_556 . . ?
Na3 O20 C58 O21 -61.4(17) . . . . ?
Na3 O20 C58 O21 -61.4(17) 8_556 . . . ?
Na3 O20 C58 O20 51(2) . . . 8_556 ?
Na3 O20 C58 O20 -51(2) . 8_556 8_556 . ?
Na3 O20 C58 C57 158.1(10) . . . . ?
Na3 O20 C58 C57 158.1(10) 8_556 . . . ?
Na6 C30 C29 O1 -51.2(16) 4_665 . . . ?
Na6 C36 C35B O4 -10(2) 4_665 . . . ?
Na6 C36 C35A O4 76.9(13) 4_665 . . . ?
Na7 C32 C31 O2 34.8(17) 4_665 . . . ?
Na7 C34 C33B O3 -93.7(16) 4_665 . . . ?
Na7 C34 C33A O3 -17(4) 4_665 . . . ?
O1 C1 C2 C3 172.5(5) . . . . ?
O1 C1 C2 C28 -15.7(11) . . . . ?
O1 C1 C6 C5 -172.5(5) . . . . ?
O1 C1 C6 C7 14.4(11) . . . . ?
O1 C29 C30 O5B -31(2) . . . . ?
O1 C29 C30 O6 178.8(13) . . . . ?
O1 C29 C30 O5A 15(2) . . . . ?
O2 C9 C10 C11 -173.4(4) . . . . ?
O2 C9 C10 C14 14.8(11) . . . . ?
O2 C9 C8 C7 -11.4(10) . . . . ?
O2 C9 C8 C13 173.5(4) . . . . ?
O2 C31 C32 O8 -174.7(14) . . . . ?
O2 C31 C32 O7 10.1(19) . . . . ?
O3 C16 C17 C18 -174.6(5) . . . . ?
O3 C16 C17 C21 11.7(11) . . . . ?
O3 C16 C15 C14 -12.8(12) . . . . ?
O3 C16 C15 C20 174.5(5) . . . . ?
O3 C33B C34 O9A -66(3) . . . . ?
O3 C33B C34 O10A 144.9(18) . . . . ?
O3 C33B C34 O10B -158(2) . . . . ?
O3 C33B C34 O9B 11(4) . . . . ?
O3 C33B C34 C33A 66(4) . . . . ?
O3 C33A C34 O9A 10(5) . . . . ?
O3 C33A C34 O10A 176(2) . . . . ?
O3 C33A C34 O10B -119(2) . . . . ?
O3 C33A C34 O9B 75(3) . . . . ?
O3 C33A C34 C33B -58(3) . . . . ?
O4 C23 C24 C25 -176.1(4) . . . . ?
O4 C23 C24 C28 14.6(10) . . . . ?
O4 C23 C22 C21 -10.4(10) . . . . ?
O4 C23 C22 C27 176.1(4) . . . . ?
O4 C35B C36 O11B -23(3) . . . . ?
O4 C35B C36 O12 161.3(15) . . . . ?
O4 C35B C36 O11A -79(2) . . . . ?
O4 C35B C36 C35A 60(3) . . . . ?
O4 C35A C36 O11B 48(3) . . . . ?
O4 C35A C36 O12 -166.2(17) . . . . ?
O4 C35A C36 O11A -16(3) . . . . ?
O4 C35A C36 C35B -66(3) . . . . ?
O13 C37 C38 C39 174.4(5) . . . . ?
O13 C37 C38 C52 -8.2(13) . . . . ?
O13 C37 C42 C41 -174.7(4) . . . . ?
O13 C37 C42 C43 10.6(14) . . . . ?
O13 C53B C54 O16A -82(2) . . . . ?
O13 C53B C54 O16B -7(3) . . . . ?
O13 C53B C54 O17A 143.3(19) . . . . ?
O13 C53B C54 O17B 178.6(18) . . . . ?
O13 C53B C54 C53A 51(3) . . . . ?
O13 C53A C54 O16A -12(4) . . . . ?
O13 C53A C54 O16B 67(4) . . . . ?
O13 C53A C54 O17A 177(3) . . . . ?
O13 C53A C54 O17B -138(2) . . . . ?
O13 C53A C54 C53B -65(3) . . . . ?
O14 C55 C56 O18 1(2) . 8_556 . . ?
O14 C55 C56 O18 -1(2) . . 8_556 8_556 ?
O14 C55 C56 O18 56.6(17) . 8_556 . 8_556 ?
O14 C55 C56 O18 -56.6(17) . . 8_556 . ?
O14 C55 C56 O19 -164.8(9) . 8_556 . . ?
O14 C55 C56 O19 164.8(9) . . 8_556 8_556 ?
O14 C55 C56 C55 -68(4) . 8_556 . . ?
O14 C55 C56 C55 68(4) . . 8_556 8_556 ?
O14 C45 C44 C43 -13(2) . . . . ?
O14 C45 C44 C43 13(2) . . 8_556 8_556 ?
O14 C45 C44 C46 178.1(17) . . . . ?
O14 C45 C44 C46 -178.1(17) . . 8_556 8_556 ?
O15 C48 C49 C50 172(2) . . 8_556 8_556 ?
O15 C48 C49 C50 -172(2) . . . . ?
O15 C48 C49 C52 12(3) . . . . ?
O15 C48 C49 C52 -12(3) . . 8_556 8_556 ?
O15 C57 C58 O21 180.0 . . . . ?
O15 C57 C58 O20 33.5(10) . . . 8_556 ?
O15 C57 C58 O20 -33.5(10) . . . . ?
O18 O18 C56 O19 107.3(9) . 8_556 . . ?
O18 O18 C56 C55 -87.7(13) . 8_556 . . ?
O18 O18 C56 C55 -117.6(11) . 8_556 . 8_556 ?
O21 C58 O20 O20 -112(2) . . . 8_556 ?
O21 C58 O20 O20 112(2) . . 8_556 . ?
O20 O20 C58 C57 107.1(10) 8_556 . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C28 C24 -93.8(8) . . . . ?
C1 C6 C5 C4 -0.0(8) . . . . ?
C1 C6 C7 C8 94.6(7) . . . . ?
C2 C3 C4 C5 -0.0(8) . . . . ?
C2 C28 C24 C23 97.2(9) . . . . ?
C2 C28 C24 C25 -72.1(10) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 173.2(6) . . . . ?
C5 C6 C7 C8 -78.6(7) . . . . ?
C6 C7 C8 C9 -97.4(8) . . . . ?
C6 C7 C8 C13 77.7(8) . . . . ?
C7 C8 C9 C10 175.1(6) . . . . ?
C7 C8 C13 C12 -175.2(6) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C10 C14 C15 90.9(9) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C10 C11 C12 C13 -0.0(7) . . . . ?
C10 C14 C15 C16 -93.1(13) . . . . ?
C10 C14 C15 C20 79.8(11) . . . . ?
C11 C12 C13 C8 0.0(7) . . . . ?
C14 C15 C16 C17 172.7(8) . . . . ?
C14 C15 C20 C19 -173.0(8) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C16 C17 C21 C22 95.4(8) . . . . ?
C16 C15 C20 C19 0.0(7) . . . . ?
C17 C18 C19 C20 -0.0(7) . . . . ?
C17 C21 C22 C23 -99.8(9) . . . . ?
C17 C21 C22 C27 73.8(10) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C21 C22 C23 C24 173.5(6) . . . . ?
C21 C22 C27 C26 -173.7(6) . . . . ?
C23 C24 C25 C26 -0.0(6) . . . . ?
C23 C22 C27 C26 -0.0(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C22 0.0(6) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
C38 C37 C42 C41 0.0(7) . . . . ?
C38 C37 C42 C43 -174.8(10) . . . . ?
C38 C52 C49 C48 96.9(19) . . . 8_556 ?
C38 C52 C49 C50 -78.0(17) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C40 C41 C42 C37 -0.0(7) . . . . ?
C40 C41 C42 C43 174.8(10) . . . . ?
C41 C42 C43 C44 -76.8(9) . . . . ?
C42 C43 C44 C45 -92.0(17) . . . 8_556 ?
C42 C43 C44 C46 77.6(15) . . . . ?
C43 C44 C45 C44 160(2) . . 8_556 8_556 ?
C43 C44 C46 C47 -172(2) . . . 8_556 ?
C44 C45 C44 C46 -10(3) 8_556 . . . ?
C44 C46 C47 C46 15.2(13) . . 8_556 8_556 ?
C48 C49 C50 C51 0(3) . . . . ?
C48 C49 C50 C51 0(3) 8_556 . . . ?
C49 C50 C51 C50 1.3(14) . . . 8_556 ?
S1B O1SD S1A C1SD 50.8(7) . . . . ?
S1B O1SD S1A C2SD -58.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.250 93.1 34.1 '3.2 H2O'
2 0.000 0.000 0.750 93.1 33.0 '3.2 H2O'
3 0.000 0.303 0.250 5.2 0.0 ?
4 0.000 0.303 0.750 5.2 0.0 ?
5 0.000 0.500 -0.218 1476.6 80.3 '8 H2O'
6 0.000 0.697 0.250 5.2 0.0 ?
7 0.000 0.697 0.750 5.2 0.0 ?
8 0.171 0.054 0.117 23.4 9.8 '1 H2O'
9 0.171 -0.054 0.383 23.4 10.0 '1 H2O'
10 0.171 -0.054 0.617 23.4 9.6 '1 H2O'
11 0.171 0.054 0.883 23.4 9.7 '1 H2O'
12 0.198 0.218 0.148 5.0 1.3 ?
13 0.198 0.218 0.852 5.0 1.2 ?
14 0.198 0.782 0.352 5.0 1.3 ?
15 0.198 0.782 0.648 5.0 1.2 ?
16 0.216 0.000 0.250 4.2 2.2 ?
17 0.216 0.000 0.750 4.2 2.2 ?
18 0.500 0.000 -0.399 1476.6 80.3 '8 H2O'
19 0.284 0.500 0.250 4.2 2.2 ?
20 0.284 0.500 0.750 4.2 2.2 ?
21 0.302 0.282 0.352 5.0 1.2 ?
22 0.302 0.282 0.648 5.0 1.3 ?
23 0.302 0.718 0.148 5.0 1.2 ?
24 0.302 0.718 0.852 5.0 1.3 ?
25 0.329 0.446 0.383 23.4 10.1 '1 H2O'
26 0.329 0.446 0.617 23.4 10.3 '1 H2O'
27 0.329 0.554 0.117 23.4 9.9 '1 H2O'
28 0.329 0.554 0.883 23.4 10.4 '1 H2O'
29 0.500 0.500 0.250 93.1 33.0 '3.2 H2O'
30 0.500 0.500 0.750 93.1 34.1 '3.2 H2O'
31 0.500 0.197 0.250 5.2 0.0 ?
32 0.500 0.197 0.750 5.2 0.0 ?
33 0.500 0.803 0.250 5.2 0.0 ?
34 0.500 0.803 0.750 5.2 0.0 ?
35 0.671 0.446 0.117 23.4 9.6 '1 H2O'
36 0.671 0.446 0.883 23.4 10.0 '1 H2O'
37 0.671 0.554 0.383 23.4 9.6 '1 H2O'
38 0.671 0.554 0.617 23.4 9.8 '1 H2O'
39 0.698 0.282 0.148 5.0 1.2 ?
40 0.698 0.282 0.852 5.0 1.3 ?
41 0.698 0.718 0.352 5.0 1.2 ?
42 0.698 0.718 0.648 5.0 1.3 ?
43 0.716 0.500 0.250 4.2 2.2 ?
44 0.716 0.500 0.750 4.2 2.2 ?
45 0.784 0.000 0.250 4.2 2.2 ?
46 0.784 0.000 0.750 4.2 2.2 ?
47 0.802 0.218 0.352 5.0 1.3 ?
48 0.802 0.218 0.648 5.0 1.2 ?
49 0.802 0.782 0.148 5.0 1.3 ?
50 0.802 0.782 0.852 5.0 1.2 ?
51 0.829 0.054 0.383 23.4 10.4 '1 H2O'
52 0.829 0.054 0.617 23.4 9.9 '1 H2O'
53 0.829 0.946 0.117 23.4 10.3 '1 H2O'
54 0.829 0.946 0.883 23.4 10.1 '1 H2O'


_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 0.8
