# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_pH_4
_database_code_depnum_ccdc_archive 'CCDC 2149557'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

# start Validation Reply Form 

_vrf_SHFSU01_pH_4                
; 

PROBLEM: The absolute value of parameter shift to su ratio > 0.20 

RESPONSE: It is caused by the flipping of solvent water protons
in subsequent cycles of refinement. The overall structure is not influenced. 

;

_vrf_PLAT080_pH_4                
; 

PROBLEM: Maximum Shift/Error ............................       0.31 Why ?  

RESPONSE: It is caused by the flipping of solvent water protons
in subsequent cycles of refinement. The overall structure is not influenced. 

;

_vrf_PLAT201_pH_4                
; 

PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         11 Report 

RESPONSE: Chemical evidence indicates that the small disorder which would 
result from the anisotropic refinement of these carbons or solvent oxygen atoms 
is not significant. The overall structure is considered to be correct. 

;

_vrf_PLAT213_pH_4                
; 

PROBLEM: Atom O13D            has ADP max/min Ratio .....        6.2 oblate 

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct. 

;

_vrf_PLAT214_pH_4                
; 

PROBLEM: Atom C5C       (Anion/Solvent) ADP max/min Ratio        6.7 prolat 

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT241_pH_4                
; 

PROBLEM: High   MainMol Ueq as Compared to Neighbors of       C12B Check  

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct. 

;

_vrf_PLAT245_pH_4                
; 

PROBLEM: U(iso) H181      Smaller than U(eq) O18W      by      0.124 Ang**2 

RESPONSE: Solvent water proton, the error is negligible.

;

_vrf_PLAT305_pH_4                
; 

PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)       H331 Check  

RESPONSE: Solvent water proton, the error is negligible.

;

_vrf_PLAT316_pH_4                
; 

PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C3B Check  

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT360_pH_4                
; 

PROBLEM: Short  C(sp3)-C(sp3) Bond  C5C      - C6C      .       1.14 Ang.   

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct. 

;

_vrf_PLAT417_pH_4                
; 

PROBLEM: Short Inter D-H..H-D       H1W1     ..H362     .       1.67 Ang.   

RESPONSE: Solvent water protons, the error is negligible.

;

_vrf_PLAT220_pH_4                
; 

PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio  

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT221_pH_4                
; 

PROBLEM: Solv./Anion  Resd 2  C   Ueq(max)/Ueq(min) Range       10.0 Ratio  

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT315_pH_4                
; 

PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C5B Check  

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT342_pH_4                
; 

PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03685 Ang.   

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT410_pH_4                
; 

PROBLEM: Short Intra H...H Contact  H11C     ..H13D     .       1.81 Ang.   

RESPONSE: Chemical evidence indicates that this small disorder 
is not significant. The overall structure is considered to be correct.

;

_vrf_PLAT415_pH_4                
; 

PROBLEM: Short Inter D-H..H-X       H41H     ..H141     .       1.92 Ang.   

RESPONSE: Solvent water proton, the error is negligible.

;

_vrf_PLAT416_pH_4                
; 

PROBLEM: Short Intra D-H..H-D       H4W1     ..H371     .       1.84 Ang.   

RESPONSE: Solvent water protons, the error is negligible.


;

_vrf_PLAT420_pH_4                
; 

PROBLEM: D-H Bond Without Acceptor  O58      --H58      .     Please Check  

RESPONSE: Solvent water protons, the error is negligible.

;

_vrf_PLAT430_pH_4                
; 

PROBLEM: Short Inter D...A Contact  O3W      ..O71A     .       2.74 Ang.   

RESPONSE: Solvent water protons, the error is negligible.


;

_vrf_PLAT601_pH_4                
; 

PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        117 Ang**3 

RESPONSE: Small voids, may contain partially occupied water molecules.
However, the error is negligible

;

_vrf_PLAT780_pH_4                
; 

PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !   

RESPONSE: Infinite polymeric structure via electrostatic interaction,
the whole connectivity is not exactly found.

;

_vrf_PLAT910_pH_4                
; 

PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note   

RESPONSE: High theta reflections were also collected, the missing
small number of reflections is not influencing the structure. 

;

_vrf_PLAT975_pH_4                
; 

PROBLEM: Check Calcd Resid. Dens.  0.65Ang From O58     .       1.52 eA-3   

RESPONSE: Small disorder, chemical evidence indicates that the structure is correct. 

;

# end Validation Reply Form 

_publcif_datablock.id            {ce66cb11-b956-4425-a99c-f813db4102de}

_chemical_name_systematic        ?
_chemical_name_common            'Baranyai Gd HPTS pH=4'
_chemical_formula_moiety         'C84 H180 Gd4 N16 Na3 O70.50 S3'
_chemical_formula_sum            'C84 H180 Gd4 N16 Na3 O70.50 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         3336.58
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0385(7)
_cell_length_b                   18.5193(13)
_cell_length_c                   19.2191(14)
_cell_angle_alpha                62.497(3)
_cell_angle_beta                 79.100(3)
_cell_angle_gamma                85.447(3)
_cell_volume                     3421.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9080
_cell_measurement_theta_min      2.4263
_cell_measurement_theta_max      28.3013
_cell_measurement_temperature    150.00(10)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1697

_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.67

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            131387
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             31973
_reflns_number_gt                24975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    0.937

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1231
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         31973
_refine_ls_number_parameters     1586
_refine_ls_number_restraints     326
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+21.2367P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.306
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.291
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.494(18)

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2A 0.629(2) 0.4290(15) 0.8065(15) 0.035(5) Uani d U . . 1 . .
H H2A1 0.643351 0.396599 0.861920 0.042000 Uiso calc U . R 1 . .
H H2A2 0.628666 0.487202 0.793966 0.042000 Uiso calc U . R 1 . .
C C2B 0.264(2) 0.7613(15) 0.3063(14) 0.046(6) Uiso d . . D 1 . .
H H2BA 0.289134 0.718708 0.289039 0.055000 Uiso calc U . R 1 . .
H H2BB 0.324669 0.806428 0.276237 0.055000 Uiso calc U . R 1 . .
C C2C 0.2210(14) -0.0155(14) 0.6878(13) 0.038(5) Uani d U . . 1 . .
H H2C1 0.158607 -0.059318 0.720129 0.046000 Uiso calc U . R 1 . .
H H2C2 0.198503 0.030080 0.701058 0.046000 Uiso calc U . R 1 . .
C C2D -0.2753(18) 0.5538(14) 0.1188(14) 0.029(5) Uani d U . . 1 . .
H H2DA -0.313893 0.584295 0.070848 0.035000 Uiso calc U . R 1 . .
H H2DB -0.312651 0.573105 0.158251 0.035000 Uiso calc U . R 1 . .
C C3A 0.7315(18) 0.4146(12) 0.7514(14) 0.029(4) Uani d U . . 1 . .
H H3AA 0.810998 0.432443 0.755405 0.035000 Uiso calc U . R 1 . .
H H3AB 0.717671 0.446227 0.695690 0.035000 Uiso calc U . R 1 . .
C C3B 0.270(4) 0.727(2) 0.3924(18) 0.134(14) Uiso d . . D 1 . .
H H3B1 0.353143 0.706188 0.403064 0.161000 Uiso calc U . R 1 . .
H H3B2 0.246461 0.767627 0.412049 0.161000 Uiso calc U . R 1 . .
C C3C 0.2193(11) 0.0112(9) 0.6076(9) 0.030(3) Uani d U . . 1 . .
H H3C1 0.134310 0.027809 0.597514 0.036000 Uiso calc U . R 1 . .
H H3C2 0.241322 -0.034779 0.594898 0.036000 Uiso calc U . R 1 . .
C C3D -0.3055(18) 0.4656(13) 0.1528(12) 0.028(4) Uani d U . . 1 . .
H H3DA -0.271936 0.445260 0.113610 0.034000 Uiso calc U . R 1 . .
H H3DB -0.396036 0.457102 0.166267 0.034000 Uiso calc U . R 1 . .
C C5A 0.7940(18) 0.2754(13) 0.8426(15) 0.036(5) Uani d . . . 1 . .
H H5AA 0.767093 0.294659 0.883277 0.043000 Uiso calc U . R 1 . .
H H5AB 0.884281 0.284446 0.825653 0.043000 Uiso calc U . R 1 . .
C C5B 0.1640(12) 0.6486(8) 0.5275(8) 0.028(3) Uiso d . . . 1 . .
C C5C 0.340(3) 0.103(3) 0.4650(12) 0.20(3) Uani d . . D 1 . .
H H5CA 0.264497 0.103949 0.443718 0.246000 Uiso calc U . R 1 . .
H H5CB 0.378389 0.157717 0.435177 0.246000 Uiso calc U . R 1 . .
C C5D -0.2443(18) 0.3363(14) 0.2422(14) 0.032(5) Uani d . . . 1 . .
H H5DA -0.322249 0.323089 0.231963 0.038000 Uiso calc U . R 1 . .
H H5DB -0.241488 0.301954 0.299487 0.038000 Uiso calc U . R 1 . .
C C6A 0.768(2) 0.1845(13) 0.8811(15) 0.034(5) Uani d . . . 1 . .
H H6AA 0.801841 0.162952 0.842824 0.040000 Uiso calc U . R 1 . .
H H6AB 0.809282 0.156089 0.928211 0.040000 Uiso calc U . R 1 . .
C C6B 0.0743(15) 0.7133(10) 0.5369(11) 0.032(3) Uiso d . . . 1 . .
H H6B1 0.061053 0.708167 0.591449 0.038000 Uiso calc U . R 1 . .
H H6B2 0.100756 0.769522 0.497450 0.038000 Uiso calc U . R 1 . .
C C6C 0.407(2) 0.0565(16) 0.4561(13) 0.088(10) Uani d . . . 1 . .
H H6CA 0.420409 0.072223 0.398502 0.105000 Uiso calc U . R 1 . .
H H6CB 0.361673 0.003894 0.483453 0.105000 Uiso calc U . R 1 . .
C C6D -0.1379(18) 0.3128(15) 0.1945(16) 0.032(5) Uani d . . . 1 . .
H H6DA -0.145715 0.340697 0.137551 0.038000 Uiso calc U . R 1 . .
H H6DB -0.140471 0.253315 0.212793 0.038000 Uiso calc U . R 1 . .
C C8A 0.5872(19) 0.1736(15) 0.9812(14) 0.031(5) Uani d U . . 1 . .
H H8AA 0.625209 0.221287 0.979246 0.037000 Uiso calc U . R 1 . .
H H8AB 0.611973 0.124066 1.026109 0.037000 Uiso calc U . R 1 . .
C C8B -0.095(3) 0.7660(15) 0.5121(14) 0.108(12) Uani d U . . 1 . .
H H8BA -0.180870 0.748779 0.540106 0.130000 Uiso calc U . R 1 . .
H H8BB -0.058324 0.783337 0.545205 0.130000 Uiso calc U . R 1 . .
C C8C 0.6169(10) -0.0369(9) 0.4943(11) 0.029(3) Uani d U . . 1 . .
H H8C1 0.612899 -0.053431 0.452598 0.035000 Uiso calc U . R 1 . .
H H8C2 0.703940 -0.024153 0.490680 0.035000 Uiso calc U . R 1 . .
C C8D 0.077(2) 0.3409(15) 0.1309(16) 0.042(6) Uani d U . . 1 . .
H H8DA 0.161122 0.332090 0.143564 0.051000 Uiso calc U . R 1 . .
H H8DB 0.057571 0.296637 0.119281 0.051000 Uiso calc U . R 1 . .
C C9A 0.447(2) 0.1811(15) 0.9947(15) 0.036(6) Uani d U . . 1 . .
H H9AA 0.409700 0.131963 0.999366 0.043000 Uiso calc U . R 1 . .
H H9AB 0.419471 0.183972 1.045426 0.043000 Uiso calc U . R 1 . .
C C9B -0.107(3) 0.834(2) 0.4473(17) 0.128(13) Uani d U . . 1 . .
H H9B -0.111091 0.886001 0.445030 0.153000 Uiso calc U . R 1 . .
C C9C 0.5720(11) -0.1046(9) 0.5738(9) 0.027(3) Uani d U . . 1 . .
H H9C1 0.485445 -0.116905 0.575594 0.032000 Uiso calc U . R 1 . .
H H9C2 0.621185 -0.153442 0.579341 0.032000 Uiso calc U . R 1 . .
C C9D 0.0729(18) 0.4224(14) 0.0570(13) 0.034(5) Uani d U . . 1 . .
H H9DA 0.137992 0.423236 0.013433 0.040000 Uiso calc U . R 1 . .
H H9DB -0.007698 0.427347 0.039778 0.040000 Uiso calc U . R 1 . .
C C11A 0.418(2) 0.3297(13) 0.9384(14) 0.034(5) Uani d . . . 1 . .
H H11A 0.351893 0.329813 0.981271 0.041000 Uiso calc U . R 1 . .
H H11B 0.498256 0.328803 0.954368 0.041000 Uiso calc U . R 1 . .
C C11B -0.0089(13) 0.8898(9) 0.2771(9) 0.036(3) Uiso d . . . 1 . .
H H11C -0.036232 0.887843 0.231853 0.044000 Uiso calc U . R 1 . .
H H11D -0.013724 0.946783 0.268825 0.044000 Uiso calc U . R 1 . .
C C11C 0.5172(12) -0.1471(8) 0.7018(9) 0.030(3) Uiso d . . . 1 . .
H H11E 0.552068 -0.154389 0.748407 0.036000 Uiso calc U . R 1 . .
H H11F 0.527899 -0.198790 0.697943 0.036000 Uiso calc U . R 1 . .
C C11D 0.0456(18) 0.5644(14) 0.0043(14) 0.029(5) Uani d . . . 1 . .
H H11U 0.069617 0.560325 -0.046018 0.035000 Uiso calc U . R 1 . .
H H11G 0.085528 0.613775 -0.002412 0.035000 Uiso calc U . R 1 . .
C C12A 0.4096(19) 0.4042(12) 0.8641(13) 0.029(4) Uani d . . . 1 . .
H H12A 0.414120 0.452472 0.872872 0.035000 Uiso calc U . R 1 . .
H H12B 0.329379 0.405078 0.847778 0.035000 Uiso calc U . R 1 . .
C C12B 0.128(4) 0.858(3) 0.283(3) 0.20(2) Uiso d . . . 1 . .
H H12C 0.187972 0.895643 0.238135 0.242000 Uiso calc U . R 1 . .
H H12D 0.151233 0.848998 0.333932 0.242000 Uiso calc U . R 1 . .
C C12C 0.3753(9) -0.1291(6) 0.7158(6) 0.0169(19) Uiso d . . D 1 . .
H H12E 0.337032 -0.137579 0.677493 0.020000 Uiso calc U . R 1 . .
H H12F 0.338643 -0.169870 0.769926 0.020000 Uiso calc U . R 1 . .
C C12D -0.092(2) 0.5728(16) 0.0205(15) 0.034(5) Uani d . . . 1 . .
H H12G -0.116180 0.623852 -0.023077 0.041000 Uiso calc U . R 1 . .
H H12H -0.131244 0.527027 0.019564 0.041000 Uiso calc U . R 1 . .
C C13A 0.465(2) 0.4664(15) 0.7282(16) 0.038(5) Uiso d . . . 1 . .
H H13A 0.537769 0.489104 0.685445 0.045000 Uiso calc U . R 1 . .
H H13B 0.427014 0.511786 0.737976 0.045000 Uiso calc U . R 1 . .
C C13B 0.1208(18) 0.8012(12) 0.2051(12) 0.042(5) Uiso d . . . 1 . .
H H13C 0.193621 0.831581 0.165975 0.051000 Uiso calc U . R 1 . .
H H13D 0.045171 0.828687 0.184840 0.051000 Uiso calc U . R 1 . .
C C13C 0.3520(16) -0.0501(10) 0.7902(11) 0.033(4) Uiso d . . . 1 . .
H H13M 0.278269 -0.078535 0.829614 0.039000 Uiso calc U . R 1 . .
H H13N 0.424959 -0.083176 0.808850 0.039000 Uiso calc U . R 1 . .
C C13D -0.1260(19) 0.6549(11) 0.0915(12) 0.027(5) Uani d . . . 1 . .
H H13G -0.043476 0.677326 0.060825 0.032000 Uiso calc U . R 1 . .
H H13H -0.188401 0.691775 0.061909 0.032000 Uiso calc U . R 1 . .
C C14A 0.373(2) 0.4381(16) 0.6962(18) 0.041(7) Uani d . . . 1 . .
C C14B 0.1228(18) 0.7103(12) 0.2195(14) 0.023(4) Uani d . . . 1 . .
C C14C 0.364(2) 0.0288(15) 0.7876(16) 0.032(5) Uiso d . . . 1 . .
C C14D -0.1396(19) 0.6539(13) 0.1684(14) 0.025(5) Uani d . . . 1 . .
C C15A 0.270(2) 0.2412(14) 0.9325(13) 0.031(5) Uani d . . . 1 . .
H H15A 0.224589 0.228472 0.986560 0.037000 Uiso calc U . R 1 . .
H H15B 0.235541 0.292043 0.894234 0.037000 Uiso calc U . R 1 . .
C C15B -0.2293(17) 0.8318(13) 0.3565(15) 0.035(5) Uani d . . . 1 . .
H H15C -0.248552 0.890228 0.338104 0.041000 Uiso calc U . R 1 . .
H H15D -0.289363 0.800888 0.405548 0.041000 Uiso calc U . R 1 . .
C C15C 0.726(2) -0.0834(17) 0.6385(17) 0.059(8) Uani d . . . 1 . .
H H15E 0.769525 -0.134384 0.644675 0.071000 Uiso calc U . R 1 . .
H H15F 0.764017 -0.038253 0.587309 0.071000 Uiso calc U . R 1 . .
C C15D 0.2222(18) 0.4983(15) 0.0712(16) 0.035(6) Uani d . . . 1 . .
H H15G 0.272283 0.505291 0.019955 0.042000 Uiso calc U . R 1 . .
H H15H 0.248381 0.447499 0.114194 0.042000 Uiso calc U . R 1 . .
C C16A 0.2500(17) 0.1736(10) 0.9139(12) 0.025(4) Uani d . . . 1 . .
H H16A 0.249273 0.120987 0.963486 0.030000 Uiso calc U . R 1 . .
C C16B -0.2511(18) 0.8098(12) 0.2954(14) 0.030(5) Uani d . . . 1 . .
H H16B -0.240712 0.859000 0.242263 0.036000 Uiso calc U . R 1 . .
C C16C 0.737(2) -0.0658(15) 0.7092(14) 0.037(5) Uani d . . . 1 . .
H H16C 0.717743 -0.116869 0.760295 0.044000 Uiso calc U . R 1 . .
C C16D 0.2445(18) 0.5714(15) 0.0854(14) 0.035(5) Uani d . . . 1 . .
H H16D 0.251896 0.623339 0.034647 0.042000 Uiso calc U . R 1 . .
C C17A 0.1288(19) 0.1798(13) 0.8833(15) 0.034(5) Uani d . . . 1 . .
H H17A 0.125594 0.136986 0.867255 0.051000 Uiso calc U . R 1 . .
H H17B 0.124545 0.233231 0.837412 0.051000 Uiso calc U . R 1 . .
H H17C 0.058856 0.173247 0.925711 0.051000 Uiso calc U . R 1 . .
C C17B -0.3722(19) 0.7704(14) 0.3122(15) 0.038(5) Uiso d . . . 1 . .
H H17D -0.378482 0.756991 0.269219 0.057000 Uiso calc U . R 1 . .
H H17E -0.438559 0.807670 0.315503 0.057000 Uiso calc U . R 1 . .
H H17L -0.379657 0.720396 0.362801 0.057000 Uiso calc U . R 1 . .
C C17C 0.8705(19) -0.0388(13) 0.6992(15) 0.043(5) Uani d . . . 1 . .
H H17F 0.879735 -0.031561 0.745278 0.065000 Uiso calc U . R 1 . .
H H17G 0.888588 0.012754 0.650587 0.065000 Uiso calc U . R 1 . .
H H17H 0.927851 -0.080517 0.695312 0.065000 Uiso calc U . R 1 . .
C C17D 0.3632(19) 0.5548(17) 0.1215(17) 0.046(6) Uani d . . . 1 . .
H H17I 0.382205 0.601709 0.128346 0.068000 Uiso calc U . R 1 . .
H H17J 0.431746 0.545859 0.085770 0.068000 Uiso calc U . R 1 . .
H H17K 0.351185 0.506277 0.173392 0.068000 Uiso calc U . R 1 . .
C C41A 0.8117(19) 0.3189(17) 0.7019(15) 0.045(7) Uani d . . . 1 . .
H H41A 0.886981 0.353054 0.683193 0.054000 Uiso calc U . R 1 . .
H H41B 0.837594 0.261863 0.717348 0.054000 Uiso calc U . R 1 . .
C C41B 0.2419(16) 0.5925(12) 0.4349(17) 0.056(7) Uani d . . . 1 . .
H H41C 0.303198 0.578263 0.470641 0.067000 Uiso calc U . R 1 . .
H H41D 0.286949 0.598956 0.382619 0.067000 Uiso calc U . R 1 . .
C C41C 0.2512(19) 0.1566(13) 0.5661(12) 0.037(5) Uiso d . . . 1 . .
H H41E 0.176122 0.177293 0.541879 0.045000 Uiso calc U . R 1 . .
H H41F 0.230840 0.141878 0.623488 0.045000 Uiso calc U . R 1 . .
C C41D -0.3181(17) 0.4280(12) 0.2938(12) 0.024(4) Uiso d . . . 1 . .
H H41G -0.396581 0.397167 0.311257 0.029000 Uiso calc U . R 1 . .
H H41H -0.338215 0.485846 0.278383 0.029000 Uiso calc U . R 1 . .
C C42A 0.740(2) 0.3461(14) 0.6371(15) 0.031(5) Uiso d . . . 1 . .
C C42B 0.1492(19) 0.5199(15) 0.4696(19) 0.050(7) Uani d . . . 1 . .
C C42C 0.351(3) 0.2162(16) 0.5261(18) 0.054(7) Uani d . . . 1 . .
C C42D -0.246(2) 0.3951(16) 0.3629(16) 0.042(7) Uani d . . . 1 . .
C C51 0.740(3) 0.5540(15) -0.1143(15) 0.046(5) Uani d U . . 1 . .
C C52 0.859(3) 0.5567(16) -0.1585(15) 0.053(5) Uani d U . . 1 . .
H H52 0.886670 0.607245 -0.202471 0.064000 Uiso calc U . R 1 . .
C C53 0.940(3) 0.4892(17) -0.1422(16) 0.061(6) Uani d U . . 1 . .
C C54 0.964(3) 0.3423(16) -0.0524(17) 0.052(5) Uani d U . . 1 . .
H H54 1.044548 0.346431 -0.081907 0.063000 Uiso calc U . R 1 . .
C C53A 0.885(3) 0.4131(17) -0.0740(17) 0.048(5) Uani d U . . 1 . .
C C55 0.925(2) 0.2746(15) 0.0062(14) 0.043(4) Uani d U . . 1 . .
H H55 0.980008 0.230030 0.019710 0.052000 Uiso calc U . R 1 . .
C C56 0.749(2) 0.1895(16) 0.1178(18) 0.053(6) Uani d U . . 1 . .
C C55A 0.796(3) 0.2597(17) 0.0564(17) 0.048(5) Uani d . . . 1 . .
C C57 0.637(3) 0.1857(18) 0.1584(18) 0.062(7) Uani d U . . 1 . .
H H57 0.603957 0.135547 0.200662 0.074000 Uiso calc U . R 1 . .
C C58 0.568(2) 0.2578(16) 0.1378(17) 0.053(6) Uani d . . . 1 . .
C C59 0.527(2) 0.4014(16) 0.0518(17) 0.050(6) Uani d . . . 1 . .
H H59 0.443776 0.398891 0.077532 0.060000 Uiso calc U . R 1 . .
C C58A 0.598(3) 0.3288(17) 0.0778(17) 0.048(5) Uani d . . . 1 . .
C C60 0.574(2) 0.4757(15) -0.0097(15) 0.049(5) Uani d . . . 1 . .
H H60 0.525652 0.523564 -0.022621 0.059000 Uiso calc U . R 1 . .
C C61 0.773(2) 0.4129(14) -0.0314(15) 0.039(3) Uani d . . . 1 . .
C C60A 0.689(2) 0.4790(15) -0.0508(15) 0.041(4) Uani d . . . 1 . .
C C62 0.728(2) 0.3392(15) 0.0325(15) 0.042(4) Uani d . . . 1 . .
C C71A 0.6091(18) 0.0868(13) 0.9171(12) 0.027(5) Uani d . . . 1 . .
H H71A 0.523889 0.068989 0.945649 0.033000 Uiso calc U . R 1 . .
H H71B 0.667111 0.047734 0.949385 0.033000 Uiso calc U . R 1 . .
C C71B -0.111(2) 0.6257(16) 0.5859(13) 0.049(7) Uani d . . . 1 . .
H H71C -0.137285 0.641615 0.629048 0.058000 Uiso calc U . R 1 . .
H H71D -0.066449 0.573364 0.607755 0.058000 Uiso calc U . R 1 . .
C C71C 0.6058(18) 0.1164(13) 0.4190(14) 0.035(5) Uiso d . . . 1 . .
H H71E 0.630701 0.114661 0.367471 0.041000 Uiso calc U . R 1 . .
H H71F 0.549146 0.162718 0.410855 0.041000 Uiso calc U . R 1 . .
C C71D 0.0164(17) 0.2722(11) 0.2805(14) 0.029(5) Uani d . . . 1 . .
H H71G 0.048201 0.223267 0.274842 0.035000 Uiso calc U . R 1 . .
H H71H -0.057109 0.256278 0.323116 0.035000 Uiso calc U . R 1 . .
C C72A 0.6272(16) 0.0888(14) 0.8336(13) 0.023(5) Uani d . . . 1 . .
C C72B -0.228(2) 0.6159(14) 0.5534(14) 0.028(5) Uani d . . . 1 . .
C C72C 0.712(2) 0.1273(15) 0.4452(15) 0.035(6) Uani d . . . 1 . .
C C72D 0.113(2) 0.3086(14) 0.2994(14) 0.028(5) Uani d . . . 1 . .
H H21 -0.226(3) 0.578(9) 0.386(8) 0.042000 Uiso d U . D 1 . .
H H111 0.236(5) 0.641(8) 0.908(3) 0.042000 Uiso d U . D 1 . .
H H112 0.3715(19) 0.652(9) 0.856(5) 0.042000 Uiso d U . D 1 . .
H H121 0.160(15) 0.7199(15) 0.726(4) 0.042000 Uiso d U . D 1 . .
H H122 0.191(10) 0.627(2) 0.747(4) 0.042000 Uiso d U . D 1 . .
H H131 0.013(7) 0.775(7) 0.738(2) 0.042000 Uiso d U . D 1 . .
H H132 -0.020(9) 0.770(4) 0.824(2) 0.042000 Uiso d U . D 1 . .
H H141 0.550(5) 0.576(4) 0.252(4) 0.042000 Uiso d U . D 1 . .
H H142 0.443(6) 0.553(3) 0.307(6) 0.042000 Uiso d U . D 1 . .
H H151 0.560(4) 0.588(7) 0.535(5) 0.042000 Uiso d U . D 1 . .
H H152 0.504(13) 0.572(2) 0.503(3) 0.042000 Uiso d U . D 1 . .
H H161 0.143(10) 0.326(2) 0.665(5) 0.042000 Uiso d U . D 1 . .
H H162 0.142(7) 0.304(8) 0.620(2) 0.042000 Uiso d U . D 1 . .
H H171 0.861(4) 0.034(4) 0.360(7) 0.042000 Uiso d U . D 1 . .
H H172 0.938(7) 0.1146(17) 0.300(6) 0.042000 Uiso d U . D 1 . .
H H181 0.113(3) 0.100(8) 0.160(7) 0.042000 Uiso d U . D 1 . .
H H182 0.196(16) 0.068(3) 0.115(2) 0.042000 Uiso d U . D 1 . .
H H191 0.536(4) 0.738(8) 0.131(5) 0.042000 Uiso d U . D 1 . .
H H192 0.507(6) 0.696(3) 0.177(8) 0.042000 Uiso d U . D 1 . .
H H201 0.675(5) 0.843(3) 0.925(3) 0.042000 Uiso d U . D 1 . .
H H202 0.784(4) 0.904(3) 0.911(4) 0.042000 Uiso d U . D 1 . .
H H211 -0.015(7) -0.049(6) 0.062(2) 0.042000 Uiso d U . D 1 . .
H H212 -0.082(6) 0.018(3) -0.006(5) 0.042000 Uiso d U . D 1 . .
H H221 0.451(7) 0.731(6) 0.5751(17) 0.042000 Uiso d U . D 1 . .
H H222 0.462(7) 0.796(5) 0.484(3) 0.042000 Uiso d U . D 1 . .
H H231 0.497(3) 0.667(8) 0.697(4) 0.042000 Uiso d U . D 1 . .
H H232 0.643(3) 0.680(8) 0.684(4) 0.042000 Uiso d U . D 1 . .
H H241 0.305(8) -0.029(3) 0.046(2) 0.042000 Uiso d U . D 1 . .
H H242 0.316(11) 0.0315(16) 0.082(3) 0.042000 Uiso d U . D 1 . .
H H251 0.364(4) -0.080(8) 0.356(4) 0.042000 Uiso d U P D 0.5 . .
H H252 0.492(4) -0.094(6) 0.387(6) 0.042000 Uiso d U P D 0.5 . .
H H261 0.582(11) 0.5058(16) 0.425(8) 0.042000 Uiso d U . D 1 . .
H H262 0.609(9) 0.524(6) 0.454(2) 0.042000 Uiso d U . D 1 . .
H H271 0.395(5) 0.382(3) 0.513(4) 0.042000 Uiso d U . D 1 . .
H H272 0.500(4) 0.412(4) 0.542(3) 0.042000 Uiso d U . D 1 . .
H H281 0.580(6) 0.918(8) 0.081(3) 0.042000 Uiso d U . D 1 . .
H H282 0.449(3) 0.889(7) 0.123(6) 0.042000 Uiso d U . D 1 . .
H H301 0.008(6) 0.844(6) 0.827(2) 0.042000 Uiso d U . D 1 . .
H H302 -0.111(4) 0.852(4) 0.886(4) 0.042000 Uiso d U . D 1 . .
H H311 -0.032(7) 0.001(4) 0.899(2) 0.042000 Uiso d U . D 1 . .
H H312 0.061(7) -0.035(3) 0.847(4) 0.042000 Uiso d U . D 1 . .
H H321 -0.047(5) 0.145(7) 0.442(3) 0.042000 Uiso d U . D 1 . .
H H322 0.052(6) 0.165(5) 0.438(4) 0.042000 Uiso d U . D 1 . .
H H331 0.824(10) 0.191(8) 0.507(7) 0.042000 Uiso d U . D 1 . .
H H332 0.928(8) 0.165(3) 0.562(3) 0.042000 Uiso d U . D 1 . .
H H341 -0.039(4) 0.162(5) 0.691(3) 0.042000 Uiso d U . D 1 . .
H H342 0.030(7) 0.105(3) 0.764(3) 0.042000 Uiso d U . D 1 . .
H H351 0.698(2) 0.859(5) 0.076(7) 0.042000 Uiso d U . D 1 . .
H H352 0.836(4) 0.834(4) 0.088(6) 0.042000 Uiso d U . D 1 . .
H H361 0.569(9) 0.284(2) 0.525(2) 0.042000 Uiso d U . D 1 . .
H H362 0.601(5) 0.300(4) 0.595(2) 0.042000 Uiso d U . D 1 . .
H H371 0.254(4) 0.460(6) 0.320(4) 0.042000 Uiso d U . D 1 . .
H H372 0.290(12) 0.467(4) 0.380(2) 0.042000 Uiso d U . D 1 . .
H H381 0.081(7) 0.330(4) 0.515(2) 0.042000 Uiso d U . D 1 . .
H H382 0.085(8) 0.301(3) 0.448(2) 0.042000 Uiso d U . D 1 . .
H H391 0.219(5) 0.822(6) 0.610(3) 0.042000 Uiso d U . D 1 . .
H H392 0.305(8) 0.840(8) 0.5261(14) 0.042000 Uiso d U . D 1 . .
Gd Gd1A 0.51211(12) 0.27120(8) 0.78682(9) 0.0213(2) Uani d . . . 1 . .
Gd Gd1B -0.03003(12) 0.67762(8) 0.39220(8) 0.0202(2) Uani d . . . 1 . .
Gd Gd1C 0.52027(12) 0.06557(8) 0.60957(8) 0.0203(2) Uani d . . . 1 . .
Gd Gd1D -0.02168(12) 0.47186(8) 0.21483(9) 0.0215(2) Uani d . . . 1 . .
N N1A 0.5104(15) 0.4076(11) 0.8009(11) 0.0307(5) Uani d . . . 1 . .
N N1B 0.1232(10) 0.7968(7) 0.2811(7) 0.0307(5) Uani d . . . 1 . .
N N1C 0.3404(9) -0.0456(6) 0.7079(7) 0.0307(5) Uani d . . D 1 . .
N N1D -0.1398(17) 0.5736(12) 0.0965(13) 0.0307(5) Uani d . . . 1 . .
N N4A 0.7350(16) 0.3247(11) 0.7746(12) 0.0307(5) Uani d . . . 1 . .
N N4B 0.1902(10) 0.6682(7) 0.4244(6) 0.0307(5) Uani d . . . 1 . .
N N4C 0.3058(10) 0.0812(7) 0.5529(6) 0.0307(5) Uani d . . D 1 . .
N N4D -0.2484(16) 0.4209(11) 0.2265(12) 0.0307(5) Uani d . . . 1 . .
N N7A 0.6322(17) 0.1690(12) 0.9057(13) 0.0307(5) Uani d . . . 1 . .
N N7B -0.0291(10) 0.6879(7) 0.5208(8) 0.0307(5) Uani d . . . 1 . .
N N7C 0.5396(10) 0.0370(7) 0.4809(8) 0.0307(5) Uani d . . . 1 . .
N N7D -0.0154(15) 0.3360(11) 0.2043(11) 0.0307(5) Uani d . . . 1 . .
N N10A 0.4045(16) 0.2546(11) 0.9287(12) 0.0307(5) Uani d . . . 1 . .
N N10B -0.1128(10) 0.8191(7) 0.3771(7) 0.0307(5) Uani d . . . 1 . .
N N10C 0.5762(10) -0.0920(7) 0.6403(7) 0.0307(5) Uani d . . . 1 . .
N N10D 0.0904(16) 0.4918(11) 0.0696(12) 0.0307(5) Uani d . . . 1 . .
O O1W 0.4211(11) 0.2437(9) 0.6907(9) 0.024(3) Uani d . . . 1 . .
H H1W1 0.455265 0.269407 0.635561 0.029000 Uiso calc U . R 1 . .
H H1W2 0.352607 0.207634 0.709499 0.029000 Uiso calc U . R 1 . .
O O2W -0.1481(11) 0.5755(9) 0.3753(9) 0.023(3) Uani d . . D 1 . .
O O3W 0.6375(12) 0.1667(8) 0.6271(9) 0.025(3) Uani d . . . 1 . .
O O4W 0.0713(13) 0.4999(8) 0.3106(9) 0.027(4) Uani d . . . 1 . .
H H4W1 0.135604 0.539119 0.290977 0.032000 Uiso calc U . R 1 . .
H H4W2 0.041829 0.471149 0.366250 0.032000 Uiso calc U . R 1 . .
O O11A 0.3488(13) 0.3592(9) 0.7395(10) 0.033(4) Uani d . . . 1 . .
O O11B 0.0853(12) 0.6559(8) 0.2837(9) 0.022(3) Uani d . . . 1 . .
O O11C 0.4122(13) 0.0863(9) 0.7160(10) 0.030(4) Uani d . . . 1 . .
O O11D -0.1202(12) 0.5863(8) 0.2278(9) 0.023(3) Uani d . . . 1 . .
O O11W 0.2925(14) 0.6549(11) 0.8663(9) 0.070(5) Uani d . . D 1 . .
O O12A 0.3281(17) 0.4862(12) 0.6421(13) 0.074(7) Uani d . . . 1 . .
O O12B 0.1612(16) 0.7076(10) 0.1512(10) 0.038(4) Uani d . . . 1 . .
O O12C 0.3335(15) 0.0452(9) 0.8408(10) 0.036(4) Uani d . . . 1 . .
O O12D -0.1650(14) 0.7176(9) 0.1749(9) 0.031(4) Uani d . . . 1 . .
O O12W 0.1632(15) 0.6681(14) 0.7548(9) 0.142(9) Uani d . . D 1 . .
O O13A 0.3477(11) 0.1733(8) 0.8585(8) 0.024(3) Uani d . . . 1 . .
H H13E 0.350863 0.128518 0.846957 0.029000 Uiso calc U . R 1 . .
O O13B -0.1578(15) 0.7500(9) 0.2946(10) 0.032(4) Uani d . . . 1 . .
H H13F -0.146636 0.738534 0.250501 0.038000 Uiso calc U . R 1 . .
O O13C 0.6470(14) -0.0057(9) 0.7088(9) 0.028(4) Uani d . . . 1 . .
H H13I 0.636436 0.007112 0.752050 0.033000 Uiso calc U . R 1 . .
O O13D 0.1350(12) 0.5728(10) 0.1438(9) 0.036(4) Uani d . . . 1 . .
H H13J 0.127294 0.618944 0.153463 0.043000 Uiso calc U . R 1 . .
O O13W -0.0327(10) 0.7670(7) 0.7821(9) 0.070(4) Uani d . . D 1 . .
O O14W 0.4886(16) 0.5947(11) 0.2742(11) 0.059(6) Uani d . . D 1 . .
O O15W 0.4888(13) 0.6059(10) 0.5221(10) 0.050(5) Uani d . . D 1 . .
O O16W 0.1654(13) 0.2796(10) 0.6661(10) 0.049(5) Uani d . . D 1 . .
O O17W 0.925(2) 0.0640(8) 0.3332(9) 0.137(12) Uani d . . D 1 . .
O O18W 0.190(2) 0.0940(17) 0.1433(16) 0.170(14) Uani d . . D 1 . .
O O19W 0.4643(18) 0.7392(12) 0.1565(13) 0.089(7) Uani d . . D 1 . .
O O20W 0.7230(11) 0.8703(8) 0.9356(9) 0.044(4) Uani d . . D 1 . .
O O21W -0.0382(9) -0.0240(5) 0.0169(6) 0.045(2) Uani d . . D 1 . .
O O22W 0.4848(12) 0.7572(8) 0.5260(8) 0.073(4) Uani d . . D 1 . .
O O23W 0.572(2) 0.682(2) 0.6719(17) 0.184(14) Uiso d . . D 1 . .
O O24W 0.3190(9) -0.0136(5) 0.0795(6) 0.052(3) Uani d . . D 1 . .
O O25W 0.419(3) -0.1045(15) 0.3850(18) 0.132(17) Uani d . P D 0.5 . .
O O26W 0.5966(13) 0.5569(9) 0.4058(10) 0.043(4) Uani d . . D 1 . .
O O27W 0.4397(12) 0.4152(9) 0.5182(10) 0.055(5) Uani d . . D 1 . .
O O28W 0.5245(12) 0.8980(8) 0.1229(10) 0.067(5) Uani d . . D 1 . .
O O29W 0.4100(9) 0.3134(7) 0.3288(12) 0.116(8) Uani d . . . 1 . .
O O30W -0.041(2) 0.835(2) 0.8713(12) 0.23(2) Uani d . . D 1 . .
O O31W 0.014(3) -0.0001(11) 0.8576(11) 0.119(10) Uani d . . D 1 . .
O O32W -0.0021(13) 0.1355(10) 0.4777(10) 0.046(5) Uani d . . D 1 . .
O O33W 0.8932(13) 0.1887(8) 0.5898(8) 0.036(4) Uani d . . D 1 . .
O O34W 0.0111(18) 0.1491(10) 0.7245(11) 0.068(6) Uani d . . D 1 . .
O O35W 0.7764(19) 0.8652(11) 0.0698(12) 0.087(7) Uani d . . D 1 . .
O O36W 0.5703(9) 0.3079(7) 0.5540(7) 0.012(2) Uiso d . . D 1 . .
O O37W 0.3191(15) 0.4599(10) 0.3388(11) 0.059(6) Uani d . . D 1 . .
O O38W 0.0595(15) 0.3270(9) 0.4760(10) 0.065(5) Uani d . . D 1 . .
O O39W 0.2831(14) 0.8200(13) 0.5771(12) 0.138(8) Uani d . . D 1 . .
O O41A 0.6177(13) 0.3434(9) 0.6594(9) 0.031(4) Uani d . . . 1 . .
O O41B 0.0296(14) 0.5450(9) 0.4713(10) 0.034(4) Uani d . . . 1 . .
O O41C 0.4532(12) 0.2009(9) 0.5343(10) 0.031(4) Uani d . . . 1 . .
O O41D -0.1324(13) 0.3985(10) 0.3467(10) 0.035(4) Uani d . . . 1 . .
O O42A 0.7916(19) 0.3673(14) 0.5683(12) 0.065(6) Uani d . . . 1 . .
O O42B 0.1689(14) 0.4509(10) 0.5184(14) 0.118(10) Uani d . . . 1 . .
O O42C 0.2974(15) 0.2886(10) 0.5204(11) 0.071(5) Uani d . . . 1 . .
O O42D -0.3052(14) 0.3737(15) 0.4290(11) 0.064(6) Uani d . . . 1 . .
O O51A 0.6255(19) 0.6568(10) -0.0733(11) 0.079(5) Uani d . . . 1 . .
O O51B 0.5487(16) 0.6349(10) -0.1712(10) 0.059(3) Uani d . . . 1 . .
O O51C 0.741(2) 0.7083(13) -0.2071(15) 0.096(6) Uani d . . . 1 . .
O O53A 1.0680(11) 0.5734(6) -0.2667(7) 0.0752(17) Uani d . . D 1 . .
O O53B 1.1509(10) 0.4704(8) -0.1549(7) 0.0752(17) Uani d . . D 1 . .
O O53C 1.0487(11) 0.4293(7) -0.2303(8) 0.0752(17) Uani d . . D 1 . .
O O56A 0.7562(18) 0.0361(14) 0.2038(13) 0.0752(17) Uani d . . . 1 . .
O O56B 0.9418(17) 0.1134(13) 0.1719(12) 0.0752(17) Uani d . . . 1 . .
O O56C 0.8787(16) 0.0916(12) 0.0689(13) 0.0752(17) Uani d . . . 1 . .
O O58 0.4148(15) 0.2399(11) 0.1920(11) 0.0752(17) Uani d . . . 1 . .
H H58 0.372669 0.281896 0.171555 0.113000 Uiso calc U . R 1 . .
O O71A 0.6120(12) 0.1571(9) 0.7756(9) 0.027(4) Uani d . . . 1 . .
O O71B -0.2153(12) 0.6380(9) 0.4829(9) 0.026(3) Uani d . . . 1 . .
O O71C 0.7046(13) 0.1041(9) 0.5221(9) 0.029(4) Uani d . . . 1 . .
O O71D 0.1395(12) 0.3808(9) 0.2644(9) 0.026(3) Uani d . . . 1 . .
O O72A 0.6543(14) 0.0250(9) 0.8286(10) 0.033(4) Uani d . . . 1 . .
O O72B -0.3176(15) 0.5856(11) 0.6037(10) 0.041(5) Uani d . . . 1 . .
O O72C 0.8127(18) 0.1577(14) 0.3963(12) 0.057(6) Uani d . . . 1 . .
O O72D 0.1606(12) 0.2598(8) 0.3621(10) 0.040(4) Uani d . . . 1 . .
S S51 0.6507(7) 0.6450(5) -0.1407(5) 0.0508(18) Uani d . . . 1 . .
S S53 1.0553(5) 0.4891(4) -0.2000(4) 0.0736(18) Uani d . . D 1 . .
S S56 0.8309(8) 0.0975(5) 0.1458(5) 0.066(2) Uani d . . . 1 . .
Na Na1 0.9210(8) 0.4362(5) 0.4520(5) 0.036(2) Uani d . . . 1 . .
Na Na2 0.2001(7) 0.9449(5) -0.0135(5) 0.076(2) Uani d . . . 1 . .
Na Na3 0.3306(8) 0.3397(5) 0.3316(5) 0.0691(19) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2A N1A . 1.43(2) ?
C2A C3A . 1.50(3) ?
C2A H2A1 . 0.990000 ?
C2A H2A2 . 0.990000 ?
C2B C3B . 1.49(2) ?
C2B N1B . 1.70(2) ?
C2B H2BA . 0.990000 ?
C2B H2BB . 0.990000 ?
C2C C3C . 1.39(2) ?
C2C N1C . 1.44(2) ?
C2C H2C1 . 0.990000 ?
C2C H2C2 . 0.990000 ?
C2D N1D . 1.50(3) ?
C2D C3D . 1.49(3) ?
C2D H2DA . 0.990000 ?
C2D H2DB . 0.990000 ?
C3A N4A . 1.51(2) ?
C3A H3AA . 0.990000 ?
C3A H3AB . 0.990000 ?
C3B N4B . 1.28(4) ?
C3B H3B1 . 0.990000 ?
C3B H3B2 . 0.990000 ?
C3C N4C . 1.502(18) ?
C3C H3C1 . 0.990000 ?
C3C H3C2 . 0.990000 ?
C3D N4D . 1.50(2) ?
C3D H3DA . 0.990000 ?
C3D H3DB . 0.990000 ?
C5A N4A . 1.45(3) ?
C5A C6A . 1.52(3) ?
C5A H5AA . 0.990000 ?
C5A H5AB . 0.990000 ?
C5B C6B . 1.547(19) ?
C5B N4B . 1.809(17) ?
C5C C6C . 1.14(4) ?
C5C N4C . 1.522(14) ?
C5C H5CA . 0.990000 ?
C5C H5CB . 0.990000 ?
C5D N4D . 1.45(3) ?
C5D C6D . 1.51(3) ?
C5D H5DA . 0.990000 ?
C5D H5DB . 0.990000 ?
C6A N7A . 1.50(3) ?
C6A H6AA . 0.990000 ?
C6A H6AB . 0.990000 ?
C6B N7B . 1.405(19) ?
C6B H6B1 . 0.990000 ?
C6B H6B2 . 0.990000 ?
C6C N7C . 1.59(2) ?
C6C H6CA . 0.990000 ?
C6C H6CB . 0.990000 ?
C6D N7D . 1.52(2) ?
C6D H6DA . 0.990000 ?
C6D H6DB . 0.990000 ?
C8A N7A . 1.48(3) ?
C8A C9A . 1.52(3) ?
C8A H8AA . 0.990000 ?
C8A H8AB . 0.990000 ?
C8B C9B . 1.31(3) ?
C8B N7B . 1.52(3) ?
C8B H8BA . 0.990000 ?
C8B H8BB . 0.990000 ?
C8C C9C . 1.48(2) ?
C8C N7C . 1.496(17) ?
C8C H8C1 . 0.990000 ?
C8C H8C2 . 0.990000 ?
C8D C9D . 1.53(3) ?
C8D N7D . 1.54(3) ?
C8D H8DA . 0.990000 ?
C8D H8DB . 0.990000 ?
C9A N10A . 1.49(3) ?
C9A H9AA . 0.990000 ?
C9A H9AB . 0.990000 ?
C9B N10B . 1.51(3) ?
C9B H9B . 0.950000 ?
C9C N10C . 1.411(19) ?
C9C H9C1 . 0.990000 ?
C9C H9C2 . 0.990000 ?
C9D N10D . 1.45(3) ?
C9D H9DA . 0.990000 ?
C9D H9DB . 0.990000 ?
C11A C12A . 1.47(3) ?
C11A N10A . 1.51(3) ?
C11A H11A . 0.990000 ?
C11A H11B . 0.990000 ?
C11B C12B . 1.59(5) ?
C11B N10B . 1.950(19) ?
C11B H11C . 0.990000 ?
C11B H11D . 0.990000 ?
C11C N10C . 1.250(17) ?
C11C C12C . 1.573(16) ?
C11C H11E . 0.990000 ?
C11C H11F . 0.990000 ?
C11D N10D . 1.48(3) ?
C11D C12D . 1.50(3) ?
C11D H11U . 0.990000 ?
C11D H11G . 0.990000 ?
C12A N1A . 1.47(3) ?
C12A H12A . 0.990000 ?
C12A H12B . 0.990000 ?
C12B N1B . 1.15(4) ?
C12B H12C . 0.990000 ?
C12B H12D . 0.990000 ?
C12C N1C . 1.508(11) ?
C12C H12E . 0.990000 ?
C12C H12F . 0.990000 ?
C12D N1D . 1.46(3) ?
C12D H12G . 0.990000 ?
C12D H12H . 0.990000 ?
C13A N1A . 1.47(3) ?
C13A C14A . 1.51(3) ?
C13A H13A . 0.990000 ?
C13A H13B . 0.990000 ?
C13B N1B . 1.43(2) ?
C13B C14B . 1.57(3) ?
C13B H13C . 0.990000 ?
C13B H13D . 0.990000 ?
C13C C14C . 1.45(3) ?
C13C N1C . 1.57(2) ?
C13C H13M . 0.990000 ?
C13C H13N . 0.990000 ?
C13D C14D . 1.45(3) ?
C13D N1D . 1.48(3) ?
C13D H13G . 0.990000 ?
C13D H13H . 0.990000 ?
C14A O12A . 1.18(3) ?
C14A O11A . 1.33(3) ?
C14B O11B . 1.20(2) ?
C14B O12B . 1.32(2) ?
C14C O12C . 1.18(3) ?
C14C O11C . 1.33(3) ?
C14D O12D . 1.25(2) ?
C14D O11D . 1.28(2) ?
C15A C16A . 1.49(3) ?
C15A N10A . 1.51(3) ?
C15A H15A . 0.990000 ?
C15A H15B . 0.990000 ?
C15B N10B . 1.39(2) ?
C15B C16B . 1.47(3) ?
C15B H15C . 0.990000 ?
C15B H15D . 0.990000 ?
C15C C16C . 1.56(3) ?
C15C N10C . 1.67(3) ?
C15C H15E . 0.990000 ?
C15C H15F . 0.990000 ?
C15D N10D . 1.48(2) ?
C15D C16D . 1.55(3) ?
C15D H15G . 0.990000 ?
C15D H15H . 0.990000 ?
C16A O13A . 1.36(2) ?
C16A C17A . 1.54(3) ?
C16A H16A . 1.000000 ?
C16B O13B . 1.45(2) ?
C16B C17B . 1.48(3) ?
C16B H16B . 1.000000 ?
C16C O13C . 1.43(3) ?
C16C C17C . 1.54(3) ?
C16C H16C . 1.000000 ?
C16D O13D . 1.49(2) ?
C16D C17D . 1.54(3) ?
C16D H16D . 1.000000 ?
C17A H17A . 0.980000 ?
C17A H17B . 0.980000 ?
C17A H17C . 0.980000 ?
C17B H17D . 0.980000 ?
C17B H17E . 0.980000 ?
C17B H17L . 0.980000 ?
C17C H17F . 0.980000 ?
C17C H17G . 0.980000 ?
C17C H17H . 0.980000 ?
C17D H17I . 0.980000 ?
C17D H17J . 0.980000 ?
C17D H17K . 0.980000 ?
C41A C42A . 1.47(3) ?
C41A N4A . 1.53(3) ?
C41A H41A . 0.990000 ?
C41A H41B . 0.990000 ?
C41B N4B . 1.41(2) ?
C41B C42B . 1.56(3) ?
C41B H41C . 0.990000 ?
C41B H41D . 0.990000 ?
C41C C42C . 1.45(3) ?
C41C N4C . 1.58(2) ?
C41C H41E . 0.990000 ?
C41C H41F . 0.990000 ?
C41D N4D . 1.43(3) ?
C41D C42D . 1.53(3) ?
C41D H41G . 0.990000 ?
C41D H41H . 0.990000 ?
C42A O42A . 1.22(3) ?
C42A O41A . 1.34(3) ?
C42B O42B . 1.22(3) ?
C42B O41B . 1.36(2) ?
C42C O41C . 1.17(3) ?
C42C O42C . 1.38(3) ?
C42D O42D . 1.21(3) ?
C42D O41D . 1.23(3) ?
C42D Na1 1_455 3.08(2) ?
C51 C52 . 1.41(4) ?
C51 C60A . 1.43(4) ?
C51 S51 . 1.79(3) ?
C52 C53 . 1.42(4) ?
C52 H52 . 0.950000 ?
C53 C53A . 1.48(4) ?
C53 S53 . 1.53(3) ?
C54 C55 . 1.28(4) ?
C54 C53A . 1.45(4) ?
C54 H54 . 0.950000 ?
C53A C61 . 1.35(4) ?
C55 C55A . 1.53(4) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.32(4) ?
C56 C55A . 1.34(4) ?
C56 S56 . 1.76(2) ?
C55A C62 . 1.51(3) ?
C57 C58 . 1.41(3) ?
C57 H57 . 0.950000 ?
C58 C58A . 1.30(4) ?
C58 O58 . 1.78(3) ?
C59 C60 . 1.39(4) ?
C59 C58A . 1.43(3) ?
C59 H59 . 0.950000 ?
C58A C62 . 1.50(4) ?
C60 C60A . 1.35(4) ?
C60 H60 . 0.950000 ?
C61 C62 . 1.396(18) ?
C61 C60A . 1.42(3) ?
C71A N7A . 1.47(3) ?
C71A C72A . 1.56(3) ?
C71A H71A . 0.990000 ?
C71A H71B . 0.990000 ?
C71B N7B . 1.45(2) ?
C71B C72B . 1.59(3) ?
C71B H71C . 0.990000 ?
C71B H71D . 0.990000 ?
C71C C72C . 1.42(3) ?
C71C N7C . 1.53(2) ?
C71C H71E . 0.990000 ?
C71C H71F . 0.990000 ?
C71D N7D . 1.48(3) ?
C71D C72D . 1.49(3) ?
C71D H71G . 0.990000 ?
C71D H71H . 0.990000 ?
C72A O72A . 1.24(2) ?
C72A O71A . 1.27(2) ?
C72B O72B . 1.21(3) ?
C72B O71B . 1.20(3) ?
C72C O72C . 1.29(3) ?
C72C O71C . 1.32(3) ?
C72D O71D . 1.22(3) ?
C72D O72D . 1.31(3) ?
C72D Na3 . 2.76(2) ?
Gd1A O41A . 2.300(15) ?
Gd1A O11A . 2.348(14) ?
Gd1A O71A . 2.385(14) ?
Gd1A O13A . 2.398(13) ?
Gd1A O1W . 2.517(13) ?
Gd1A N10A . 2.65(2) ?
Gd1A N4A . 2.654(17) ?
Gd1A N1A . 2.659(17) ?
Gd1A N7A . 2.704(19) ?
Gd1B O41B . 2.334(15) ?
Gd1B O71B . 2.338(14) ?
Gd1B O13B . 2.383(15) ?
Gd1B O11B . 2.412(14) ?
Gd1B O2W . 2.550(13) ?
Gd1B N7B . 2.567(12) ?
Gd1B N4B . 2.594(11) ?
Gd1B N10B . 2.608(12) ?
Gd1B N1B . 2.677(12) ?
Gd1B Na1 1_455 4.125(8) ?
Gd1C O71C . 2.304(15) ?
Gd1C O11C . 2.341(16) ?
Gd1C O41C . 2.385(15) ?
Gd1C O13C . 2.393(14) ?
Gd1C O3W . 2.535(14) ?
Gd1C N1C . 2.719(12) ?
Gd1C N7C . 2.727(12) ?
Gd1C N4C . 2.730(10) ?
Gd1C N10C . 2.739(12) ?
Gd1D O13D . 2.368(14) ?
Gd1D O71D . 2.366(13) ?
Gd1D O41D . 2.382(16) ?
Gd1D O11D . 2.399(14) ?
Gd1D O4W . 2.528(14) ?
Gd1D N7D . 2.610(17) ?
Gd1D N4D . 2.677(17) ?
Gd1D N1D . 2.68(2) ?
Gd1D N10D . 2.70(2) ?
O1W H1W1 . 0.950000 ?
O1W H1W2 . 0.950000 ?
O2W Na1 1_455 2.452(16) ?
O2W H21 . 0.84(3) ?
O4W Na1 1_455 2.678(17) ?
O4W H4W1 . 0.950000 ?
O4W H4W2 . 0.950000 ?
O11W H111 . 0.8600(15) ?
O11W H112 . 0.8600(19) ?
O12C Na2 1_546 2.744(17) ?
O12W H121 . 0.8600(15) ?
O12W H122 . 0.8601(15) ?
O13A H13E . 0.950000 ?
O13B H13F . 0.950000 ?
O13C H13I . 0.950000 ?
O13D H13J . 0.950000 ?
O13W H131 . 0.8600(16) ?
O13W H132 . 0.8599(15) ?
O14W H141 . 0.8600(15) ?
O14W H142 . 0.8600(15) ?
O15W H151 . 0.8600(17) ?
O15W H152 . 0.8600(15) ?
O16W H161 . 0.8600(15) ?
O16W H162 . 0.8600(15) ?
O17W H171 . 0.8601(15) ?
O17W H172 . 0.8601(15) ?
O18W H181 . 0.8600(15) ?
O18W H182 . 0.8600(15) ?
O19W H191 . 0.8601(15) ?
O19W H192 . 0.8601(15) ?
O20W H201 . 0.8601(15) ?
O20W H202 . 0.8600(16) ?
O21W Na2 1_545 2.661(12) ?
O21W H211 . 0.8600(15) ?
O21W H212 . 0.8600(15) ?
O22W H221 . 0.8601(15) ?
O22W H222 . 0.8601(15) ?
O23W H231 . 0.8601(15) ?
O23W H232 . 0.8600(16) ?
O24W Na2 1_545 2.797(14) ?
O24W H241 . 0.8600(15) ?
O24W H242 . 0.8600(15) ?
O25W H251 . 0.8600(15) ?
O25W H252 . 0.8600(15) ?
O26W H261 . 0.8600(15) ?
O26W H262 . 0.8700(15) ?
O27W H271 . 0.8600(15) ?
O27W H272 . 0.8600(15) ?
O28W H281 . 0.8600(16) ?
O28W H282 . 0.8600(15) ?
O29W Na3 . 0.973(12) ?
O30W H301 . 0.8601(15) ?
O30W H302 . 0.8599(15) ?
O31W H311 . 0.8600(15) ?
O31W H312 . 0.8599(15) ?
O32W H321 . 0.8600(15) ?
O32W H322 . 0.8600(15) ?
O33W H332 . 0.8600(15) ?
O34W H341 . 0.8601(15) ?
O34W H342 . 0.8601(10) ?
O35W H351 . 0.8602(15) ?
O35W H352 . 0.8601(16) ?
O36W H361 . 0.8599(15) ?
O36W H362 . 0.8598(15) ?
O37W Na3 . 2.29(2) ?
O37W H371 . 0.8599(15) ?
O37W H372 . 0.8600(15) ?
O38W Na1 1_455 2.357(16) ?
O38W H381 . 0.8601(15) ?
O38W H382 . 0.8600(15) ?
O39W H391 . 0.8600(15) ?
O39W H392 . 0.864(10) ?
O41B Na1 1_455 2.624(18) ?
O41D Na1 1_455 2.597(17) ?
O42A Na1 . 2.26(2) ?
O42D Na1 1_455 3.018(18) ?
O51A S51 . 1.386(15) ?
O51B S51 . 1.424(15) ?
O51C S51 . 1.53(2) ?
O53A S53 . 1.490(10) ?
O53B S53 . 1.411(10) ?
O53C S53 . 1.480(10) ?
O56A S56 . 1.36(2) ?
O56B S56 . 1.50(2) ?
O56C S56 . 1.52(2) ?
O58 H58 . 0.840000 ?
O71D Na3 . 2.561(15) ?
O72D Na3 . 2.297(16) ?
Na3 H371 . 2.25(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1A C2A C3A . . 112.6(19) ?
N1A C2A H2A1 . . 109.100000 ?
C3A C2A H2A1 . . 109.100000 ?
N1A C2A H2A2 . . 109.100000 ?
C3A C2A H2A2 . . 109.100000 ?
H2A1 C2A H2A2 . . 107.800000 ?
C3B C2B N1B . . 115.(2) ?
C3B C2B H2BA . . 108.500000 ?
N1B C2B H2BA . . 108.400000 ?
C3B C2B H2BB . . 108.400000 ?
N1B C2B H2BB . . 108.400000 ?
H2BA C2B H2BB . . 107.500000 ?
C3C C2C N1C . . 111.9(14) ?
C3C C2C H2C1 . . 109.300000 ?
N1C C2C H2C1 . . 109.200000 ?
C3C C2C H2C2 . . 109.200000 ?
N1C C2C H2C2 . . 109.200000 ?
H2C1 C2C H2C2 . . 107.900000 ?
N1D C2D C3D . . 114.7(17) ?
N1D C2D H2DA . . 108.600000 ?
C3D C2D H2DA . . 108.600000 ?
N1D C2D H2DB . . 108.600000 ?
C3D C2D H2DB . . 108.600000 ?
H2DA C2D H2DB . . 107.600000 ?
C2A C3A N4A . . 108.3(18) ?
C2A C3A H3AA . . 110.000000 ?
N4A C3A H3AA . . 110.000000 ?
C2A C3A H3AB . . 110.000000 ?
N4A C3A H3AB . . 110.000000 ?
H3AA C3A H3AB . . 108.400000 ?
N4B C3B C2B . . 103.(3) ?
N4B C3B H3B1 . . 111.200000 ?
C2B C3B H3B1 . . 111.200000 ?
N4B C3B H3B2 . . 111.200000 ?
C2B C3B H3B2 . . 111.200000 ?
H3B1 C3B H3B2 . . 109.100000 ?
C2C C3C N4C . . 113.8(11) ?
C2C C3C H3C1 . . 108.800000 ?
N4C C3C H3C1 . . 108.800000 ?
C2C C3C H3C2 . . 108.800000 ?
N4C C3C H3C2 . . 108.800000 ?
H3C1 C3C H3C2 . . 107.700000 ?
C2D C3D N4D . . 107.6(16) ?
C2D C3D H3DA . . 110.200000 ?
N4D C3D H3DA . . 110.200000 ?
C2D C3D H3DB . . 110.200000 ?
N4D C3D H3DB . . 110.200000 ?
H3DA C3D H3DB . . 108.500000 ?
N4A C5A C6A . . 115.5(16) ?
N4A C5A H5AA . . 108.400000 ?
C6A C5A H5AA . . 108.400000 ?
N4A C5A H5AB . . 108.400000 ?
C6A C5A H5AB . . 108.400000 ?
H5AA C5A H5AB . . 107.500000 ?
C6B C5B N4B . . 108.7(11) ?
C6C C5C N4C . . 111.(3) ?
C6C C5C H5CA . . 109.500000 ?
N4C C5C H5CA . . 109.500000 ?
C6C C5C H5CB . . 109.500000 ?
N4C C5C H5CB . . 109.500000 ?
H5CA C5C H5CB . . 108.100000 ?
N4D C5D C6D . . 116.3(19) ?
N4D C5D H5DA . . 108.200000 ?
C6D C5D H5DA . . 108.200000 ?
N4D C5D H5DB . . 108.200000 ?
C6D C5D H5DB . . 108.200000 ?
H5DA C5D H5DB . . 107.400000 ?
N7A C6A C5A . . 109.7(17) ?
N7A C6A H6AA . . 109.700000 ?
C5A C6A H6AA . . 109.700000 ?
N7A C6A H6AB . . 109.800000 ?
C5A C6A H6AB . . 109.700000 ?
H6AA C6A H6AB . . 108.200000 ?
N7B C6B C5B . . 96.5(12) ?
N7B C6B H6B1 . . 112.500000 ?
C5B C6B H6B1 . . 112.500000 ?
N7B C6B H6B2 . . 112.500000 ?
C5B C6B H6B2 . . 112.500000 ?
H6B1 C6B H6B2 . . 110.000000 ?
C5C C6C N7C . . 125.(2) ?
C5C C6C H6CA . . 106.000000 ?
N7C C6C H6CA . . 106.000000 ?
C5C C6C H6CB . . 106.000000 ?
N7C C6C H6CB . . 105.900000 ?
H6CA C6C H6CB . . 106.300000 ?
C5D C6D N7D . . 110.6(17) ?
C5D C6D H6DA . . 109.500000 ?
N7D C6D H6DA . . 109.500000 ?
C5D C6D H6DB . . 109.500000 ?
N7D C6D H6DB . . 109.500000 ?
H6DA C6D H6DB . . 108.100000 ?
N7A C8A C9A . . 110.7(17) ?
N7A C8A H8AA . . 109.500000 ?
C9A C8A H8AA . . 109.500000 ?
N7A C8A H8AB . . 109.500000 ?
C9A C8A H8AB . . 109.500000 ?
H8AA C8A H8AB . . 108.100000 ?
C9B C8B N7B . . 129.(2) ?
C9B C8B H8BA . . 104.900000 ?
N7B C8B H8BA . . 104.900000 ?
C9B C8B H8BB . . 104.900000 ?
N7B C8B H8BB . . 104.900000 ?
H8BA C8B H8BB . . 105.800000 ?
C9C C8C N7C . . 110.1(11) ?
C9C C8C H8C1 . . 109.600000 ?
N7C C8C H8C1 . . 109.600000 ?
C9C C8C H8C2 . . 109.600000 ?
N7C C8C H8C2 . . 109.600000 ?
H8C1 C8C H8C2 . . 108.100000 ?
C9D C8D N7D . . 112.8(18) ?
C9D C8D H8DA . . 109.000000 ?
N7D C8D H8DA . . 109.000000 ?
C9D C8D H8DB . . 109.000000 ?
N7D C8D H8DB . . 109.000000 ?
H8DA C8D H8DB . . 107.800000 ?
N10A C9A C8A . . 112.0(19) ?
N10A C9A H9AA . . 109.200000 ?
C8A C9A H9AA . . 109.200000 ?
N10A C9A H9AB . . 109.200000 ?
C8A C9A H9AB . . 109.200000 ?
H9AA C9A H9AB . . 107.900000 ?
C8B C9B N10B . . 113.(2) ?
C8B C9B H9B . . 123.500000 ?
N10B C9B H9B . . 123.500000 ?
N10C C9C C8C . . 116.8(12) ?
N10C C9C H9C1 . . 108.100000 ?
C8C C9C H9C1 . . 108.100000 ?
N10C C9C H9C2 . . 108.100000 ?
C8C C9C H9C2 . . 108.100000 ?
H9C1 C9C H9C2 . . 107.300000 ?
N10D C9D C8D . . 113.5(19) ?
N10D C9D H9DA . . 108.900000 ?
C8D C9D H9DA . . 108.900000 ?
N10D C9D H9DB . . 108.900000 ?
C8D C9D H9DB . . 108.900000 ?
H9DA C9D H9DB . . 107.700000 ?
C12A C11A N10A . . 111.2(17) ?
C12A C11A H11A . . 109.400000 ?
N10A C11A H11A . . 109.400000 ?
C12A C11A H11B . . 109.400000 ?
N10A C11A H11B . . 109.400000 ?
H11A C11A H11B . . 108.000000 ?
C12B C11B N10B . . 107.(2) ?
C12B C11B H11C . . 110.300000 ?
N10B C11B H11C . . 110.300000 ?
C12B C11B H11D . . 110.300000 ?
N10B C11B H11D . . 110.300000 ?
H11C C11B H11D . . 108.600000 ?
N10C C11C C12C . . 113.3(11) ?
N10C C11C H11E . . 108.900000 ?
C12C C11C H11E . . 108.900000 ?
N10C C11C H11F . . 108.900000 ?
C12C C11C H11F . . 108.900000 ?
H11E C11C H11F . . 107.700000 ?
N10D C11D C12D . . 112.1(19) ?
N10D C11D H11U . . 109.200000 ?
C12D C11D H11U . . 109.200000 ?
N10D C11D H11G . . 109.200000 ?
C12D C11D H11G . . 109.200000 ?
H11U C11D H11G . . 107.900000 ?
C11A C12A N1A . . 110.4(17) ?
C11A C12A H12A . . 109.600000 ?
N1A C12A H12A . . 109.600000 ?
C11A C12A H12B . . 109.600000 ?
N1A C12A H12B . . 109.600000 ?
H12A C12A H12B . . 108.100000 ?
N1B C12B C11B . . 102.(3) ?
N1B C12B H12C . . 111.300000 ?
C11B C12B H12C . . 111.300000 ?
N1B C12B H12D . . 111.300000 ?
C11B C12B H12D . . 111.300000 ?
H12C C12B H12D . . 109.200000 ?
N1C C12C C11C . . 116.8(9) ?
N1C C12C H12E . . 108.100000 ?
C11C C12C H12E . . 108.100000 ?
N1C C12C H12F . . 108.100000 ?
C11C C12C H12F . . 108.100000 ?
H12E C12C H12F . . 107.300000 ?
N1D C12D C11D . . 114.3(19) ?
N1D C12D H12G . . 108.700000 ?
C11D C12D H12G . . 108.700000 ?
N1D C12D H12H . . 108.700000 ?
C11D C12D H12H . . 108.700000 ?
H12G C12D H12H . . 107.600000 ?
N1A C13A C14A . . 119.(2) ?
N1A C13A H13A . . 107.500000 ?
C14A C13A H13A . . 107.600000 ?
N1A C13A H13B . . 107.500000 ?
C14A C13A H13B . . 107.500000 ?
H13A C13A H13B . . 107.000000 ?
N1B C13B C14B . . 105.5(15) ?
N1B C13B H13C . . 110.700000 ?
C14B C13B H13C . . 110.700000 ?
N1B C13B H13D . . 110.600000 ?
C14B C13B H13D . . 110.600000 ?
H13C C13B H13D . . 108.800000 ?
C14C C13C N1C . . 114.2(16) ?
C14C C13C H13M . . 108.700000 ?
N1C C13C H13M . . 108.700000 ?
C14C C13C H13N . . 108.700000 ?
N1C C13C H13N . . 108.700000 ?
H13M C13C H13N . . 107.600000 ?
C14D C13D N1D . . 113.7(18) ?
C14D C13D H13G . . 108.800000 ?
N1D C13D H13G . . 108.800000 ?
C14D C13D H13H . . 108.800000 ?
N1D C13D H13H . . 108.800000 ?
H13G C13D H13H . . 107.700000 ?
O12A C14A O11A . . 128.(2) ?
O12A C14A C13A . . 120.(2) ?
O11A C14A C13A . . 112.(2) ?
O11B C14B O12B . . 128.8(19) ?
O11B C14B C13B . . 121.2(19) ?
O12B C14B C13B . . 109.7(17) ?
O12C C14C O11C . . 120.(2) ?
O12C C14C C13C . . 127.(2) ?
O11C C14C C13C . . 114.(2) ?
O12D C14D O11D . . 122.(2) ?
O12D C14D C13D . . 120.(2) ?
O11D C14D C13D . . 117.4(19) ?
C16A C15A N10A . . 112.4(18) ?
C16A C15A H15A . . 109.100000 ?
N10A C15A H15A . . 109.100000 ?
C16A C15A H15B . . 109.100000 ?
N10A C15A H15B . . 109.100000 ?
H15A C15A H15B . . 107.900000 ?
N10B C15B C16B . . 118.2(18) ?
N10B C15B H15C . . 107.800000 ?
C16B C15B H15C . . 107.800000 ?
N10B C15B H15D . . 107.800000 ?
C16B C15B H15D . . 107.800000 ?
H15C C15B H15D . . 107.100000 ?
C16C C15C N10C . . 107.1(18) ?
C16C C15C H15E . . 110.300000 ?
N10C C15C H15E . . 110.300000 ?
C16C C15C H15F . . 110.300000 ?
N10C C15C H15F . . 110.300000 ?
H15E C15C H15F . . 108.600000 ?
N10D C15D C16D . . 110.5(17) ?
N10D C15D H15G . . 109.600000 ?
C16D C15D H15G . . 109.600000 ?
N10D C15D H15H . . 109.500000 ?
C16D C15D H15H . . 109.500000 ?
H15G C15D H15H . . 108.100000 ?
O13A C16A C15A . . 108.1(16) ?
O13A C16A C17A . . 109.9(17) ?
C15A C16A C17A . . 113.8(16) ?
O13A C16A H16A . . 108.300000 ?
C15A C16A H16A . . 108.300000 ?
C17A C16A H16A . . 108.300000 ?
O13B C16B C17B . . 106.3(17) ?
O13B C16B C15B . . 105.9(15) ?
C17B C16B C15B . . 115.(2) ?
O13B C16B H16B . . 109.900000 ?
C17B C16B H16B . . 109.900000 ?
C15B C16B H16B . . 109.900000 ?
O13C C16C C17C . . 113.6(18) ?
O13C C16C C15C . . 107.2(16) ?
C17C C16C C15C . . 109.(2) ?
O13C C16C H16C . . 109.000000 ?
C17C C16C H16C . . 109.000000 ?
C15C C16C H16C . . 109.000000 ?
O13D C16D C17D . . 110.7(17) ?
O13D C16D C15D . . 105.3(16) ?
C17D C16D C15D . . 107.7(19) ?
O13D C16D H16D . . 111.000000 ?
C17D C16D H16D . . 111.000000 ?
C15D C16D H16D . . 111.000000 ?
C16A C17A H17A . . 109.500000 ?
C16A C17A H17B . . 109.500000 ?
H17A C17A H17B . . 109.500000 ?
C16A C17A H17C . . 109.500000 ?
H17A C17A H17C . . 109.500000 ?
H17B C17A H17C . . 109.500000 ?
C16B C17B H17D . . 109.500000 ?
C16B C17B H17E . . 109.500000 ?
H17D C17B H17E . . 109.500000 ?
C16B C17B H17L . . 109.500000 ?
H17D C17B H17L . . 109.500000 ?
H17E C17B H17L . . 109.500000 ?
C16C C17C H17F . . 109.500000 ?
C16C C17C H17G . . 109.500000 ?
H17F C17C H17G . . 109.500000 ?
C16C C17C H17H . . 109.500000 ?
H17F C17C H17H . . 109.500000 ?
H17G C17C H17H . . 109.500000 ?
C16D C17D H17I . . 109.500000 ?
C16D C17D H17J . . 109.500000 ?
H17I C17D H17J . . 109.500000 ?
C16D C17D H17K . . 109.500000 ?
H17I C17D H17K . . 109.500000 ?
H17J C17D H17K . . 109.500000 ?
C42A C41A N4A . . 111.0(19) ?
C42A C41A H41A . . 109.400000 ?
N4A C41A H41A . . 109.400000 ?
C42A C41A H41B . . 109.400000 ?
N4A C41A H41B . . 109.400000 ?
H41A C41A H41B . . 108.000000 ?
N4B C41B C42B . . 116.1(16) ?
N4B C41B H41C . . 108.300000 ?
C42B C41B H41C . . 108.300000 ?
N4B C41B H41D . . 108.300000 ?
C42B C41B H41D . . 108.300000 ?
H41C C41B H41D . . 107.400000 ?
C42C C41C N4C . . 103.3(17) ?
C42C C41C H41E . . 111.100000 ?
N4C C41C H41E . . 111.100000 ?
C42C C41C H41F . . 111.100000 ?
N4C C41C H41F . . 111.100000 ?
H41E C41C H41F . . 109.100000 ?
N4D C41D C42D . . 111.0(17) ?
N4D C41D H41G . . 109.400000 ?
C42D C41D H41G . . 109.400000 ?
N4D C41D H41H . . 109.400000 ?
C42D C41D H41H . . 109.400000 ?
H41G C41D H41H . . 108.000000 ?
O42A C42A O41A . . 123.(2) ?
O42A C42A C41A . . 121.(2) ?
O41A C42A C41A . . 115.(2) ?
O42B C42B O41B . . 117.(2) ?
O42B C42B C41B . . 124.4(18) ?
O41B C42B C41B . . 112.1(19) ?
O41C C42C O42C . . 122.(2) ?
O41C C42C C41C . . 123.(2) ?
O42C C42C C41C . . 105.(2) ?
O42D C42D O41D . . 125.(2) ?
O42D C42D C41D . . 117.(2) ?
O41D C42D C41D . . 118.(2) ?
O42D C42D Na1 . 1_455 75.5(13) ?
O41D C42D Na1 . 1_455 55.6(12) ?
C41D C42D Na1 . 1_455 146.6(16) ?
C52 C51 C60A . . 121.(2) ?
C52 C51 S51 . . 120.(2) ?
C60A C51 S51 . . 120.(2) ?
C51 C52 C53 . . 125.(3) ?
C51 C52 H52 . . 117.600000 ?
C53 C52 H52 . . 117.600000 ?
C52 C53 C53A . . 113.(3) ?
C52 C53 S53 . . 123.(2) ?
C53A C53 S53 . . 122.(2) ?
C55 C54 C53A . . 120.(3) ?
C55 C54 H54 . . 120.000000 ?
C53A C54 H54 . . 120.000000 ?
C61 C53A C54 . . 123.(3) ?
C61 C53A C53 . . 121.(2) ?
C54 C53A C53 . . 116.(3) ?
C54 C55 C55A . . 125.(2) ?
C54 C55 H55 . . 117.600000 ?
C55A C55 H55 . . 117.600000 ?
C57 C56 C55A . . 121.(2) ?
C57 C56 S56 . . 117.(2) ?
C55A C56 S56 . . 122.(2) ?
C56 C55A C62 . . 123.(3) ?
C56 C55A C55 . . 127.(2) ?
C62 C55A C55 . . 110.(2) ?
C56 C57 C58 . . 119.(3) ?
C56 C57 H57 . . 120.700000 ?
C58 C57 H57 . . 120.700000 ?
C58A C58 C57 . . 127.(3) ?
C58A C58 O58 . . 119.5(19) ?
C57 C58 O58 . . 112.(2) ?
C60 C59 C58A . . 123.(3) ?
C60 C59 H59 . . 118.600000 ?
C58A C59 H59 . . 118.600000 ?
C58 C58A C59 . . 129.(3) ?
C58 C58A C62 . . 117.(2) ?
C59 C58A C62 . . 114.(3) ?
C60A C60 C59 . . 119.(2) ?
C60A C60 H60 . . 120.400000 ?
C59 C60 H60 . . 120.400000 ?
C53A C61 C62 . . 117.8(18) ?
C53A C61 C60A . . 126.(3) ?
C62 C61 C60A . . 116.0(18) ?
C60 C60A C61 . . 125.(2) ?
C60 C60A C51 . . 121.(2) ?
C61 C60A C51 . . 114.(3) ?
C61 C62 C55A . . 124.2(18) ?
C61 C62 C58A . . 122.7(16) ?
C55A C62 C58A . . 113.(2) ?
N7A C71A C72A . . 108.5(18) ?
N7A C71A H71A . . 110.000000 ?
C72A C71A H71A . . 110.000000 ?
N7A C71A H71B . . 110.000000 ?
C72A C71A H71B . . 110.000000 ?
H71A C71A H71B . . 108.400000 ?
N7B C71B C72B . . 108.8(16) ?
N7B C71B H71C . . 109.900000 ?
C72B C71B H71C . . 109.900000 ?
N7B C71B H71D . . 109.900000 ?
C72B C71B H71D . . 109.900000 ?
H71C C71B H71D . . 108.300000 ?
C72C C71C N7C . . 109.8(18) ?
C72C C71C H71E . . 109.700000 ?
N7C C71C H71E . . 109.700000 ?
C72C C71C H71F . . 109.700000 ?
N7C C71C H71F . . 109.700000 ?
H71E C71C H71F . . 108.200000 ?
N7D C71D C72D . . 105.9(16) ?
N7D C71D H71G . . 110.600000 ?
C72D C71D H71G . . 110.600000 ?
N7D C71D H71H . . 110.600000 ?
C72D C71D H71H . . 110.600000 ?
H71G C71D H71H . . 108.700000 ?
O72A C72A O71A . . 125.(2) ?
O72A C72A C71A . . 118.7(19) ?
O71A C72A C71A . . 116.3(19) ?
O72B C72B O71B . . 128.(2) ?
O72B C72B C71B . . 115.(2) ?
O71B C72B C71B . . 116.7(19) ?
O72C C72C O71C . . 120.(2) ?
O72C C72C C71C . . 122.(2) ?
O71C C72C C71C . . 118.(2) ?
O71D C72D O72D . . 120.(2) ?
O71D C72D C71D . . 123.(2) ?
O72D C72D C71D . . 115.8(19) ?
O71D C72D Na3 . . 67.9(12) ?
O72D C72D Na3 . . 56.0(10) ?
C71D C72D Na3 . . 163.5(16) ?
O41A Gd1A O11A . . 84.7(5) ?
O41A Gd1A O71A . . 83.6(5) ?
O11A Gd1A O71A . . 138.2(5) ?
O41A Gd1A O13A . . 140.1(5) ?
O11A Gd1A O13A . . 82.5(5) ?
O71A Gd1A O13A . . 81.2(5) ?
O41A Gd1A O1W . . 69.6(5) ?
O11A Gd1A O1W . . 67.8(5) ?
O71A Gd1A O1W . . 70.5(4) ?
O13A Gd1A O1W . . 70.5(4) ?
O41A Gd1A N10A . . 153.5(6) ?
O11A Gd1A N10A . . 85.3(6) ?
O71A Gd1A N10A . . 119.3(5) ?
O13A Gd1A N10A . . 62.2(5) ?
O1W Gd1A N10A . . 128.0(5) ?
O41A Gd1A N4A . . 64.1(6) ?
O11A Gd1A N4A . . 122.7(5) ?
O71A Gd1A N4A . . 87.1(5) ?
O13A Gd1A N4A . . 150.4(5) ?
O1W Gd1A N4A . . 130.3(5) ?
N10A Gd1A N4A . . 101.7(6) ?
O41A Gd1A N1A . . 87.2(6) ?
O11A Gd1A N1A . . 65.5(5) ?
O71A Gd1A N1A . . 153.0(5) ?
O13A Gd1A N1A . . 120.6(5) ?
O1W Gd1A N1A . . 129.2(5) ?
N10A Gd1A N1A . . 66.4(6) ?
N4A Gd1A N1A . . 66.1(5) ?
O41A Gd1A N7A . . 120.7(6) ?
O11A Gd1A N7A . . 151.9(6) ?
O71A Gd1A N7A . . 62.7(6) ?
O13A Gd1A N7A . . 83.8(5) ?
O1W Gd1A N7A . . 129.3(5) ?
N10A Gd1A N7A . . 66.6(6) ?
N4A Gd1A N7A . . 66.7(6) ?
N1A Gd1A N7A . . 101.5(5) ?
O41B Gd1B O71B . . 83.7(6) ?
O41B Gd1B O13B . . 140.6(5) ?
O71B Gd1B O13B . . 85.1(5) ?
O41B Gd1B O11B . . 84.1(5) ?
O71B Gd1B O11B . . 140.4(5) ?
O13B Gd1B O11B . . 80.8(5) ?
O41B Gd1B O2W . . 69.6(5) ?
O71B Gd1B O2W . . 68.8(4) ?
O13B Gd1B O2W . . 71.1(5) ?
O11B Gd1B O2W . . 71.5(4) ?
O41B Gd1B N7B . . 80.9(5) ?
O71B Gd1B N7B . . 65.6(4) ?
O13B Gd1B N7B . . 127.4(5) ?
O11B Gd1B N7B . . 148.0(4) ?
O2W Gd1B N7B . . 127.6(4) ?
O41B Gd1B N4B . . 66.3(5) ?
O71B Gd1B N4B . . 127.2(4) ?
O13B Gd1B N4B . . 144.6(5) ?
O11B Gd1B N4B . . 80.6(4) ?
O2W Gd1B N4B . . 129.5(4) ?
N7B Gd1B N4B . . 67.5(3) ?
O41B Gd1B N10B . . 150.4(5) ?
O71B Gd1B N10B . . 79.7(4) ?
O13B Gd1B N10B . . 62.1(5) ?
O11B Gd1B N10B . . 123.8(4) ?
O2W Gd1B N10B . . 125.0(4) ?
N7B Gd1B N10B . . 69.9(4) ?
N4B Gd1B N10B . . 105.5(3) ?
O41B Gd1B N1B . . 124.9(5) ?
O71B Gd1B N1B . . 149.1(4) ?
O13B Gd1B N1B . . 78.8(4) ?
O11B Gd1B N1B . . 62.6(4) ?
O2W Gd1B N1B . . 128.1(4) ?
N7B Gd1B N1B . . 104.3(4) ?
N4B Gd1B N1B . . 66.0(3) ?
N10B Gd1B N1B . . 69.5(3) ?
O41B Gd1B Na1 . 1_455 36.0(4) ?
O71B Gd1B Na1 . 1_455 74.8(4) ?
O13B Gd1B Na1 . 1_455 104.6(4) ?
O11B Gd1B Na1 . 1_455 73.3(3) ?
O2W Gd1B Na1 . 1_455 33.7(3) ?
N7B Gd1B Na1 . 1_455 108.1(3) ?
N4B Gd1B Na1 . 1_455 98.5(3) ?
N10B Gd1B Na1 . 1_455 152.3(3) ?
N1B Gd1B Na1 . 1_455 134.7(3) ?
O71C Gd1C O11C . . 138.8(5) ?
O71C Gd1C O41C . . 86.5(5) ?
O11C Gd1C O41C . . 82.0(6) ?
O71C Gd1C O13C . . 84.7(5) ?
O11C Gd1C O13C . . 78.7(5) ?
O41C Gd1C O13C . . 139.0(5) ?
O71C Gd1C O3W . . 68.3(5) ?
O11C Gd1C O3W . . 70.5(5) ?
O41C Gd1C O3W . . 69.3(5) ?
O13C Gd1C O3W . . 70.2(5) ?
O71C Gd1C N1C . . 152.5(4) ?
O11C Gd1C N1C . . 64.2(4) ?
O41C Gd1C N1C . . 116.2(4) ?
O13C Gd1C N1C . . 87.0(4) ?
O3W Gd1C N1C . . 132.4(4) ?
O71C Gd1C N7C . . 64.4(4) ?
O11C Gd1C N7C . . 154.4(4) ?
O41C Gd1C N7C . . 90.5(5) ?
O13C Gd1C N7C . . 120.7(4) ?
O3W Gd1C N7C . . 129.3(4) ?
N1C Gd1C N7C . . 98.3(3) ?
O71C Gd1C N4C . . 119.7(4) ?
O11C Gd1C N4C . . 89.8(4) ?
O41C Gd1C N4C . . 63.4(4) ?
O13C Gd1C N4C . . 151.0(5) ?
O3W Gd1C N4C . . 130.8(4) ?
N1C Gd1C N4C . . 64.1(3) ?
N7C Gd1C N4C . . 65.1(3) ?
O71C Gd1C N10C . . 87.9(5) ?
O11C Gd1C N10C . . 116.9(5) ?
O41C Gd1C N10C . . 155.6(5) ?
O13C Gd1C N10C . . 63.7(4) ?
O3W Gd1C N10C . . 129.7(4) ?
N1C Gd1C N10C . . 65.0(3) ?
N7C Gd1C N10C . . 65.8(3) ?
N4C Gd1C N10C . . 99.5(3) ?
O13D Gd1D O71D . . 86.0(5) ?
O13D Gd1D O41D . . 139.5(5) ?
O71D Gd1D O41D . . 84.3(5) ?
O13D Gd1D O11D . . 78.7(5) ?
O71D Gd1D O11D . . 137.7(5) ?
O41D Gd1D O11D . . 82.5(5) ?
O13D Gd1D O4W . . 70.0(5) ?
O71D Gd1D O4W . . 68.0(5) ?
O41D Gd1D O4W . . 69.9(5) ?
O11D Gd1D O4W . . 69.7(4) ?
O13D Gd1D N7D . . 122.4(5) ?
O71D Gd1D N7D . . 63.0(5) ?
O41D Gd1D N7D . . 87.1(6) ?
O11D Gd1D N7D . . 154.9(4) ?
O4W Gd1D N7D . . 127.4(5) ?
O13D Gd1D N4D . . 148.2(6) ?
O71D Gd1D N4D . . 122.6(5) ?
O41D Gd1D N4D . . 64.2(5) ?
O11D Gd1D N4D . . 86.6(5) ?
O4W Gd1D N4D . . 130.5(5) ?
N7D Gd1D N4D . . 68.4(5) ?
O13D Gd1D N1D . . 82.1(6) ?
O71D Gd1D N1D . . 152.4(6) ?
O41D Gd1D N1D . . 120.4(6) ?
O11D Gd1D N1D . . 63.6(5) ?
O4W Gd1D N1D . . 129.2(5) ?
N7D Gd1D N1D . . 103.3(6) ?
N4D Gd1D N1D . . 66.1(6) ?
O13D Gd1D N10D . . 62.0(5) ?
O71D Gd1D N10D . . 86.2(5) ?
O41D Gd1D N10D . . 155.3(5) ?
O11D Gd1D N10D . . 119.0(5) ?
O4W Gd1D N10D . . 126.6(5) ?
N7D Gd1D N10D . . 68.3(6) ?
N4D Gd1D N10D . . 102.9(5) ?
N1D Gd1D N10D . . 66.2(6) ?
C2A N1A C12A . . 115.1(17) ?
C2A N1A C13A . . 113.3(18) ?
C12A N1A C13A . . 102.7(17) ?
C2A N1A Gd1A . . 113.4(14) ?
C12A N1A Gd1A . . 109.7(12) ?
C13A N1A Gd1A . . 101.3(13) ?
C12B N1B C13B . . 117.(3) ?
C12B N1B C2B . . 97.(3) ?
C13B N1B C2B . . 108.1(13) ?
C12B N1B Gd1B . . 121.(3) ?
C13B N1B Gd1B . . 108.7(10) ?
C2B N1B Gd1B . . 102.6(10) ?
C2C N1C C12C . . 117.5(11) ?
C2C N1C C13C . . 110.5(12) ?
C12C N1C C13C . . 105.0(10) ?
C2C N1C Gd1C . . 110.9(10) ?
C12C N1C Gd1C . . 111.0(7) ?
C13C N1C Gd1C . . 100.4(8) ?
C12D N1D C13D . . 111.8(19) ?
C12D N1D C2D . . 109.2(17) ?
C13D N1D C2D . . 107.0(18) ?
C12D N1D Gd1D . . 113.4(14) ?
C13D N1D Gd1D . . 104.8(12) ?
C2D N1D Gd1D . . 110.3(14) ?
C5A N4A C3A . . 114.6(16) ?
C5A N4A C41A . . 107.9(17) ?
C3A N4A C41A . . 104.7(18) ?
C5A N4A Gd1A . . 113.7(13) ?
C3A N4A Gd1A . . 110.3(11) ?
C41A N4A Gd1A . . 104.7(11) ?
C3B N4B C41B . . 114.(2) ?
C3B N4B C5B . . 101.5(16) ?
C41B N4B C5B . . 98.0(14) ?
C3B N4B Gd1B . . 125.5(18) ?
C41B N4B Gd1B . . 109.5(9) ?
C5B N4B Gd1B . . 104.0(6) ?
C3C N4C C5C . . 119.9(17) ?
C3C N4C C41C . . 105.9(11) ?
C5C N4C C41C . . 112.(2) ?
C3C N4C Gd1C . . 111.2(7) ?
C5C N4C Gd1C . . 107.5(11) ?
C41C N4C Gd1C . . 98.3(9) ?
C41D N4D C5D . . 109.8(18) ?
C41D N4D C3D . . 112.8(16) ?
C5D N4D C3D . . 105.3(16) ?
C41D N4D Gd1D . . 104.1(11) ?
C5D N4D Gd1D . . 109.7(11) ?
C3D N4D Gd1D . . 115.1(13) ?
C71A N7A C8A . . 109.5(18) ?
C71A N7A C6A . . 107.6(17) ?
C8A N7A C6A . . 110.6(17) ?
C71A N7A Gd1A . . 105.6(12) ?
C8A N7A Gd1A . . 112.7(13) ?
C6A N7A Gd1A . . 110.5(14) ?
C6B N7B C71B . . 119.1(14) ?
C6B N7B C8B . . 90.2(15) ?
C71B N7B C8B . . 102.4(17) ?
C6B N7B Gd1B . . 123.4(10) ?
C71B N7B Gd1B . . 109.3(11) ?
C8B N7B Gd1B . . 107.0(11) ?
C8C N7C C71C . . 113.3(11) ?
C8C N7C C6C . . 128.7(14) ?
C71C N7C C6C . . 99.0(12) ?
C8C N7C Gd1C . . 108.9(9) ?
C71C N7C Gd1C . . 97.4(10) ?
C6C N7C Gd1C . . 104.9(12) ?
C71D N7D C6D . . 108.1(16) ?
C71D N7D C8D . . 112.9(17) ?
C6D N7D C8D . . 104.7(16) ?
C71D N7D Gd1D . . 105.7(11) ?
C6D N7D Gd1D . . 113.8(12) ?
C8D N7D Gd1D . . 111.9(13) ?
C9A N10A C11A . . 110.9(17) ?
C9A N10A C15A . . 107.2(17) ?
C11A N10A C15A . . 109.0(18) ?
C9A N10A Gd1A . . 112.3(14) ?
C11A N10A Gd1A . . 112.6(13) ?
C15A N10A Gd1A . . 104.4(13) ?
C15B N10B C9B . . 113.0(17) ?
C15B N10B C11B . . 102.5(13) ?
C9B N10B C11B . . 116.0(17) ?
C15B N10B Gd1B . . 110.2(10) ?
C9B N10B Gd1B . . 114.1(12) ?
C11B N10B Gd1B . . 99.7(7) ?
C11C N10C C9C . . 110.0(11) ?
C11C N10C C15C . . 117.0(14) ?
C9C N10C C15C . . 104.5(12) ?
C11C N10C Gd1C . . 117.3(10) ?
C9C N10C Gd1C . . 111.3(9) ?
C15C N10C Gd1C . . 95.4(10) ?
C9D N10D C15D . . 108.9(17) ?
C9D N10D C11D . . 107.3(17) ?
C15D N10D C11D . . 112.7(17) ?
C9D N10D Gd1D . . 112.4(13) ?
C15D N10D Gd1D . . 103.1(14) ?
C11D N10D Gd1D . . 112.4(13) ?
Gd1A O1W H1W1 . . 120.000000 ?
Gd1A O1W H1W2 . . 120.000000 ?
H1W1 O1W H1W2 . . 120.000000 ?
Na1 O2W Gd1B 1_455 . 111.1(5) ?
Na1 O2W H21 1_455 . 110.(10) ?
Gd1B O2W H21 . . 115.(10) ?
Gd1D O4W Na1 . 1_455 108.3(5) ?
Gd1D O4W H4W1 . . 120.000000 ?
Na1 O4W H4W1 1_455 . 129.600000 ?
Gd1D O4W H4W2 . . 120.000000 ?
Na1 O4W H4W2 1_455 . 18.000000 ?
H4W1 O4W H4W2 . . 120.000000 ?
C14A O11A Gd1A . . 118.2(13) ?
C14B O11B Gd1B . . 123.2(13) ?
C14C O11C Gd1C . . 126.4(15) ?
C14D O11D Gd1D . . 123.7(14) ?
H111 O11W H112 . . 137.(3) ?
C14C O12C Na2 . 1_546 125.1(15) ?
H121 O12W H122 . . 136.(3) ?
C16A O13A Gd1A . . 128.4(11) ?
C16A O13A H13E . . 115.800000 ?
Gd1A O13A H13E . . 115.800000 ?
C16B O13B Gd1B . . 127.0(13) ?
C16B O13B H13F . . 116.500000 ?
Gd1B O13B H13F . . 116.500000 ?
C16C O13C Gd1C . . 126.2(12) ?
C16C O13C H13I . . 116.900000 ?
Gd1C O13C H13I . . 116.900000 ?
C16D O13D Gd1D . . 126.8(12) ?
C16D O13D H13J . . 116.600000 ?
Gd1D O13D H13J . . 116.600000 ?
H131 O13W H132 . . 134.(10) ?
H141 O14W H142 . . 106.(8) ?
H151 O15W H152 . . 78.(10) ?
H161 O16W H162 . . 80.(10) ?
H171 O17W H172 . . 136.(3) ?
H181 O18W H182 . . 109.(10) ?
H191 O19W H192 . . 62.(10) ?
H201 O20W H202 . . 138.(3) ?
Na2 O21W H211 1_545 . 74.(5) ?
Na2 O21W H212 1_545 . 132.(5) ?
H211 O21W H212 . . 136.(3) ?
H221 O22W H222 . . 135.(2) ?
H231 O23W H232 . . 137.(3) ?
Na2 O24W H241 1_545 . 17.(6) ?
Na2 O24W H242 1_545 . 129.(5) ?
H241 O24W H242 . . 136.(2) ?
H251 O25W H252 . . 137.(3) ?
H261 O26W H262 . . 61.(10) ?
H271 O27W H272 . . 137.(3) ?
H281 O28W H282 . . 124.(10) ?
H301 O30W H302 . . 137.(3) ?
H311 O31W H312 . . 137.(3) ?
H321 O32W H322 . . 85.(8) ?
H341 O34W H342 . . 136.(3) ?
H351 O35W H352 . . 135.(3) ?
H361 O36W H362 . . 138.(3) ?
Na3 O37W H371 . . 77.(8) ?
Na3 O37W H372 . . 126.(5) ?
H371 O37W H372 . . 103.(10) ?
Na1 O38W H381 1_455 . 93.(5) ?
Na1 O38W H382 1_455 . 130.(4) ?
H381 O38W H382 . . 136.(3) ?
H391 O39W H392 . . 136.(3) ?
C42A O41A Gd1A . . 125.8(14) ?
C42B O41B Gd1B . . 123.7(15) ?
C42B O41B Na1 . 1_455 102.5(14) ?
Gd1B O41B Na1 . 1_455 112.5(6) ?
C42C O41C Gd1C . . 122.4(17) ?
C42D O41D Gd1D . . 123.2(16) ?
C42D O41D Na1 . 1_455 101.3(15) ?
Gd1D O41D Na1 . 1_455 115.8(5) ?
C42A O42A Na1 . . 159.3(18) ?
C42D O42D Na1 . 1_455 81.6(13) ?
C58 O58 H58 . . 109.500000 ?
C72A O71A Gd1A . . 125.2(14) ?
C72B O71B Gd1B . . 126.1(13) ?
C72C O71C Gd1C . . 121.9(13) ?
C72D O71D Gd1D . . 116.5(13) ?
C72D O71D Na3 . . 85.9(12) ?
Gd1D O71D Na3 . . 152.0(7) ?
C72D O72D Na3 . . 95.9(12) ?
O51A S51 O51B . . 117.7(12) ?
O51A S51 O51C . . 112.2(14) ?
O51B S51 O51C . . 110.6(12) ?
O51A S51 C51 . . 105.7(11) ?
O51B S51 C51 . . 107.4(10) ?
O51C S51 C51 . . 101.7(13) ?
O53B S53 O53C . . 111.5(8) ?
O53B S53 O53A . . 111.8(8) ?
O53C S53 O53A . . 110.5(8) ?
O53B S53 C53 . . 103.8(13) ?
O53C S53 C53 . . 113.1(12) ?
O53A S53 C53 . . 105.8(12) ?
O56A S56 O56B . . 114.4(13) ?
O56A S56 O56C . . 116.9(13) ?
O56B S56 O56C . . 106.4(12) ?
O56A S56 C56 . . 108.8(14) ?
O56B S56 C56 . . 103.4(12) ?
O56C S56 C56 . . 105.7(13) ?
O42A Na1 O38W . 1_655 93.6(8) ?
O42A Na1 O2W . 1_655 112.3(8) ?
O38W Na1 O2W 1_655 1_655 154.0(7) ?
O42A Na1 O41D . 1_655 108.7(7) ?
O38W Na1 O41D 1_655 1_655 83.5(6) ?
O2W Na1 O41D 1_655 1_655 89.3(6) ?
O42A Na1 O41B . 1_655 105.0(7) ?
O38W Na1 O41B 1_655 1_655 106.2(6) ?
O2W Na1 O41B 1_655 1_655 66.7(5) ?
O41D Na1 O41B 1_655 1_655 144.2(6) ?
O42A Na1 O4W . 1_655 172.0(7) ?
O38W Na1 O4W 1_655 1_655 81.6(6) ?
O2W Na1 O4W 1_655 1_655 72.8(5) ?
O41D Na1 O4W 1_655 1_655 64.5(5) ?
O41B Na1 O4W 1_655 1_655 82.6(5) ?
O42A Na1 O42D . 1_655 67.9(5) ?
O38W Na1 O42D 1_655 1_655 103.0(7) ?
O2W Na1 O42D 1_655 1_655 88.9(6) ?
O41D Na1 O42D 1_655 1_655 44.5(5) ?
O41B Na1 O42D 1_655 1_655 150.4(6) ?
O4W Na1 O42D 1_655 1_655 106.8(5) ?
O42A Na1 C42D . 1_655 90.4(7) ?
O38W Na1 C42D 1_655 1_655 98.5(7) ?
O2W Na1 C42D 1_655 1_655 83.4(6) ?
O41D Na1 C42D 1_655 1_655 23.0(6) ?
O41B Na1 C42D 1_655 1_655 149.7(7) ?
O4W Na1 C42D 1_655 1_655 84.0(6) ?
O42D Na1 C42D 1_655 1_655 22.8(5) ?
O42A Na1 Gd1B . 1_655 113.8(6) ?
O38W Na1 Gd1B 1_655 1_655 132.4(5) ?
O2W Na1 Gd1B 1_655 1_655 35.2(3) ?
O41D Na1 Gd1B 1_655 1_655 119.3(4) ?
O41B Na1 Gd1B 1_655 1_655 31.5(3) ?
O4W Na1 Gd1B 1_655 1_655 73.9(3) ?
O42D Na1 Gd1B 1_655 1_655 122.8(5) ?
C42D Na1 Gd1B 1_655 1_655 118.3(6) ?
O21W Na2 O12C 1_565 1_564 118.2(5) ?
O21W Na2 O24W 1_565 1_565 106.6(4) ?
O12C Na2 O24W 1_564 1_565 97.6(5) ?
O21W Na2 H241 1_565 1_565 114.(2) ?
O12C Na2 H241 1_564 1_565 93.3(18) ?
O24W Na2 H241 1_565 1_565 7.(2) ?
O29W Na3 O37W . . 119.7(11) ?
O29W Na3 O72D . . 115.7(10) ?
O37W Na3 O72D . . 122.8(6) ?
O29W Na3 O71D . . 141.1(14) ?
O37W Na3 O71D . . 89.0(6) ?
O72D Na3 O71D . . 53.3(5) ?
O29W Na3 C72D . . 128.4(13) ?
O37W Na3 C72D . . 110.5(7) ?
O72D Na3 C72D . . 28.1(6) ?
O71D Na3 C72D . . 26.2(5) ?
O29W Na3 H371 . . 139.3(14) ?
O37W Na3 H371 . . 21.8(4) ?
O72D Na3 H371 . . 105.0(12) ?
O71D Na3 H371 . . 67.3(7) ?
C72D Na3 H371 . . 89.0(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C2A C3A N4A . . . . -62.(2) ?
N1B C2B C3B N4B . . . . 60.(3) ?
N1C C2C C3C N4C . . . . -62.2(19) ?
N1D C2D C3D N4D . . . . 60.(2) ?
N4A C5A C6A N7A . . . . -57.(3) ?
N4B C5B C6B N7B . . . . 66.6(13) ?
N4C C5C C6C N7C . . . . -60.(4) ?
N4D C5D C6D N7D . . . . 55.(3) ?
N7A C8A C9A N10A . . . . -59.(3) ?
N7B C8B C9B N10B . . . . 33.(5) ?
N7C C8C C9C N10C . . . . -61.7(15) ?
N7D C8D C9D N10D . . . . 54.(2) ?
N10A C11A C12A N1A . . . . -62.(2) ?
N10B C11B C12B N1B . . . . 70.(4) ?
N10C C11C C12C N1C . . . . -47.5(16) ?
N10D C11D C12D N1D . . . . 55.(3) ?
N1A C13A C14A O12A . . . . 173.(3) ?
N1A C13A C14A O11A . . . . -2.(3) ?
N1B C13B C14B O11B . . . . 25.(2) ?
N1B C13B C14B O12B . . . . -159.5(16) ?
N1C C13C C14C O12C . . . . 153.(2) ?
N1C C13C C14C O11C . . . . -26.(2) ?
N1D C13D C14D O12D . . . . -159.6(19) ?
N1D C13D C14D O11D . . . . 23.(3) ?
N10A C15A C16A O13A . . . . -34.(2) ?
N10A C15A C16A C17A . . . . -156.0(18) ?
N10B C15B C16B O13B . . . . 23.(3) ?
N10B C15B C16B C17B . . . . 139.6(18) ?
N10C C15C C16C O13C . . . . -44.(2) ?
N10C C15C C16C C17C . . . . -167.7(17) ?
N10D C15D C16D O13D . . . . 38.(2) ?
N10D C15D C16D C17D . . . . 156.(2) ?
N4A C41A C42A O42A . . . . 160.(2) ?
N4A C41A C42A O41A . . . . -22.(3) ?
N4B C41B C42B O42B . . . . -140.(3) ?
N4B C41B C42B O41B . . . . 11.(3) ?
N4C C41C C42C O41C . . . . -47.(3) ?
N4C C41C C42C O42C . . . . 166.8(17) ?
N4D C41D C42D O42D . . . . -157.(2) ?
N4D C41D C42D O41D . . . . 29.(3) ?
N4D C41D C42D Na1 . . . 1_455 98.(3) ?
C60A C51 C52 C53 . . . . -4.(4) ?
S51 C51 C52 C53 . . . . 178.(2) ?
C51 C52 C53 C53A . . . . 2.(4) ?
C51 C52 C53 S53 . . . . 167.(2) ?
C55 C54 C53A C61 . . . . 5.(4) ?
C55 C54 C53A C53 . . . . 179.(2) ?
C52 C53 C53A C61 . . . . -4.(4) ?
S53 C53 C53A C61 . . . . -169.(2) ?
C52 C53 C53A C54 . . . . -178.(2) ?
S53 C53 C53A C54 . . . . 16.(4) ?
C53A C54 C55 C55A . . . . 2.(3) ?
C57 C56 C55A C62 . . . . 4.(4) ?
S56 C56 C55A C62 . . . . -179.1(17) ?
C57 C56 C55A C55 . . . . 177.(2) ?
S56 C56 C55A C55 . . . . -6.(4) ?
C54 C55 C55A C56 . . . . 179.(3) ?
C54 C55 C55A C62 . . . . -7.(3) ?
C55A C56 C57 C58 . . . . -2.(4) ?
S56 C56 C57 C58 . . . . -180.(2) ?
C56 C57 C58 C58A . . . . 6.(5) ?
C56 C57 C58 O58 . . . . 174.(2) ?
C57 C58 C58A C59 . . . . 175.(3) ?
O58 C58 C58A C59 . . . . 7.(4) ?
C57 C58 C58A C62 . . . . -10.(4) ?
O58 C58 C58A C62 . . . . -177.7(19) ?
C60 C59 C58A C58 . . . . 174.(3) ?
C60 C59 C58A C62 . . . . -1.(4) ?
C58A C59 C60 C60A . . . . 5.(4) ?
C54 C53A C61 C62 . . . . -5.(3) ?
C53 C53A C61 C62 . . . . -179.(2) ?
C54 C53A C61 C60A . . . . -178.(2) ?
C53 C53A C61 C60A . . . . 9.(4) ?
C59 C60 C60A C61 . . . . -6.(4) ?
C59 C60 C60A C51 . . . . 180.(2) ?
C53A C61 C60A C60 . . . . 176.(2) ?
C62 C61 C60A C60 . . . . 3.(3) ?
C53A C61 C60A C51 . . . . -10.(3) ?
C62 C61 C60A C51 . . . . 177.7(16) ?
C52 C51 C60A C60 . . . . -178.(2) ?
S51 C51 C60A C60 . . . . 0.(3) ?
C52 C51 C60A C61 . . . . 7.(3) ?
S51 C51 C60A C61 . . . . -174.9(15) ?
C53A C61 C62 C55A . . . . -1.(2) ?
C60A C61 C62 C55A . . . . 172.(3) ?
C53A C61 C62 C58A . . . . -172.(3) ?
C60A C61 C62 C58A . . . . 1.(2) ?
C56 C55A C62 C61 . . . . -179.(2) ?
C55 C55A C62 C61 . . . . 6.(2) ?
C56 C55A C62 C58A . . . . -7.(3) ?
C55 C55A C62 C58A . . . . 178.3(19) ?
C58 C58A C62 C61 . . . . -178.(2) ?
C59 C58A C62 C61 . . . . -2.(3) ?
C58 C58A C62 C55A . . . . 10.(3) ?
C59 C58A C62 C55A . . . . -174.(2) ?
N7A C71A C72A O72A . . . . 155.3(17) ?
N7A C71A C72A O71A . . . . -25.(2) ?
N7B C71B C72B O72B . . . . -159.(2) ?
N7B C71B C72B O71B . . . . 22.(3) ?
N7C C71C C72C O72C . . . . 142.(2) ?
N7C C71C C72C O71C . . . . -37.(3) ?
N7D C71D C72D O71D . . . . 12.(3) ?
N7D C71D C72D O72D . . . . -175.3(18) ?
N7D C71D C72D Na3 . . . . -119.(5) ?
C3A C2A N1A C12A . . . . 168.0(18) ?
C3A C2A N1A C13A . . . . -74.(2) ?
C3A C2A N1A Gd1A . . . . 40.(2) ?
C11A C12A N1A C2A . . . . -76.(2) ?
C11A C12A N1A C13A . . . . 160.8(17) ?
C11A C12A N1A Gd1A . . . . 53.7(17) ?
C14A C13A N1A C2A . . . . 155.(2) ?
C14A C13A N1A C12A . . . . -80.(3) ?
C14A C13A N1A Gd1A . . . . 33.(2) ?
C11B C12B N1B C13B . . . . 76.(3) ?
C11B C12B N1B C2B . . . . -170.(2) ?
C11B C12B N1B Gd1B . . . . -60.(4) ?
C14B C13B N1B C12B . . . . 176.(3) ?
C14B C13B N1B C2B . . . . 68.1(17) ?
C14B C13B N1B Gd1B . . . . -42.5(15) ?
C3B C2B N1B C12B . . . . 78.(4) ?
C3B C2B N1B C13B . . . . -160.(2) ?
C3B C2B N1B Gd1B . . . . -45.(2) ?
C3C C2C N1C C12C . . . . -76.8(18) ?
C3C C2C N1C C13C . . . . 162.8(14) ?
C3C C2C N1C Gd1C . . . . 52.4(16) ?
C11C C12C N1C C2C . . . . 155.0(13) ?
C11C C12C N1C C13C . . . . -81.7(13) ?
C11C C12C N1C Gd1C . . . . 26.0(11) ?
C14C C13C N1C C2C . . . . -72.3(19) ?
C14C C13C N1C C12C . . . . 160.1(14) ?
C14C C13C N1C Gd1C . . . . 44.8(16) ?
C11D C12D N1D C13D . . . . 81.(2) ?
C11D C12D N1D C2D . . . . -161.0(19) ?
C11D C12D N1D Gd1D . . . . -38.(2) ?
C14D C13D N1D C12D . . . . -163.9(18) ?
C14D C13D N1D C2D . . . . 77.(2) ?
C14D C13D N1D Gd1D . . . . -41.(2) ?
C3D C2D N1D C12D . . . . 78.(2) ?
C3D C2D N1D C13D . . . . -160.6(18) ?
C3D C2D N1D Gd1D . . . . -47.(2) ?
C6A C5A N4A C3A . . . . 163.7(19) ?
C6A C5A N4A C41A . . . . -80.(2) ?
C6A C5A N4A Gd1A . . . . 36.(2) ?
C2A C3A N4A C5A . . . . -79.(2) ?
C2A C3A N4A C41A . . . . 162.7(16) ?
C2A C3A N4A Gd1A . . . . 50.5(18) ?
C42A C41A N4A C5A . . . . 162.9(18) ?
C42A C41A N4A C3A . . . . -75.(2) ?
C42A C41A N4A Gd1A . . . . 42.(2) ?
C2B C3B N4B C41B . . . . 93.(3) ?
C2B C3B N4B C5B . . . . -163.(2) ?
C2B C3B N4B Gd1B . . . . -46.(3) ?
C42B C41B N4B C3B . . . . -177.(2) ?
C42B C41B N4B C5B . . . . 77.(2) ?
C42B C41B N4B Gd1B . . . . -31.(2) ?
C6B C5B N4B C3B . . . . 79.(2) ?
C6B C5B N4B C41B . . . . -164.4(12) ?
C6B C5B N4B Gd1B . . . . -52.0(11) ?
C2C C3C N4C C5C . . . . 164.(2) ?
C2C C3C N4C C41C . . . . -68.2(16) ?
C2C C3C N4C Gd1C . . . . 37.5(15) ?
C6C C5C N4C C3C . . . . -74.(3) ?
C6C C5C N4C C41C . . . . 161.(2) ?
C6C C5C N4C Gd1C . . . . 54.(3) ?
C42C C41C N4C C3C . . . . 167.9(15) ?
C42C C41C N4C C5C . . . . -60.(2) ?
C42C C41C N4C Gd1C . . . . 53.0(16) ?
C42D C41D N4D C5D . . . . 73.(2) ?
C42D C41D N4D C3D . . . . -169.8(17) ?
C42D C41D N4D Gd1D . . . . -44.3(18) ?
C6D C5D N4D C41D . . . . -156.8(17) ?
C6D C5D N4D C3D . . . . 81.(2) ?
C6D C5D N4D Gd1D . . . . -43.(2) ?
C2D C3D N4D C41D . . . . 78.(2) ?
C2D C3D N4D C5D . . . . -161.9(17) ?
C2D C3D N4D Gd1D . . . . -40.9(19) ?
C72A C71A N7A C8A . . . . 166.5(15) ?
C72A C71A N7A C6A . . . . -73.(2) ?
C72A C71A N7A Gd1A . . . . 44.8(16) ?
C9A C8A N7A C71A . . . . -77.(2) ?
C9A C8A N7A C6A . . . . 164.5(18) ?
C9A C8A N7A Gd1A . . . . 40.(2) ?
C5A C6A N7A C71A . . . . 161.4(18) ?
C5A C6A N7A C8A . . . . -79.(2) ?
C5A C6A N7A Gd1A . . . . 47.(2) ?
C5B C6B N7B C71B . . . . 88.6(18) ?
C5B C6B N7B C8B . . . . -167.1(14) ?
C5B C6B N7B Gd1B . . . . -56.5(14) ?
C72B C71B N7B C6B . . . . 173.4(15) ?
C72B C71B N7B C8B . . . . 76.(2) ?
C72B C71B N7B Gd1B . . . . -37.(2) ?
C9B C8B N7B C6B . . . . 98.(4) ?
C9B C8B N7B C71B . . . . -142.(4) ?
C9B C8B N7B Gd1B . . . . -27.(4) ?
C9C C8C N7C C71C . . . . 156.9(13) ?
C9C C8C N7C C6C . . . . -79.(2) ?
C9C C8C N7C Gd1C . . . . 49.7(12) ?
C72C C71C N7C C8C . . . . -62.(2) ?
C72C C71C N7C C6C . . . . 158.9(19) ?
C72C C71C N7C Gd1C . . . . 52.5(16) ?
C5C C6C N7C C8C . . . . 160.(3) ?
C5C C6C N7C C71C . . . . -70.(3) ?
C5C C6C N7C Gd1C . . . . 30.(3) ?
C72D C71D N7D C6D . . . . -163.1(17) ?
C72D C71D N7D C8D . . . . 82.(2) ?
C72D C71D N7D Gd1D . . . . -40.9(18) ?
C5D C6D N7D C71D . . . . 81.(2) ?
C5D C6D N7D C8D . . . . -158.4(19) ?
C5D C6D N7D Gd1D . . . . -36.(2) ?
C9D C8D N7D C71D . . . . -159.8(16) ?
C9D C8D N7D C6D . . . . 83.(2) ?
C9D C8D N7D Gd1D . . . . -40.8(19) ?
C8A C9A N10A C11A . . . . -81.(2) ?
C8A C9A N10A C15A . . . . 160.6(19) ?
C8A C9A N10A Gd1A . . . . 46.(2) ?
C12A C11A N10A C9A . . . . 164.0(19) ?
C12A C11A N10A C15A . . . . -78.(2) ?
C12A C11A N10A Gd1A . . . . 37.(2) ?
C16A C15A N10A C9A . . . . -67.(2) ?
C16A C15A N10A C11A . . . . 173.3(17) ?
C16A C15A N10A Gd1A . . . . 52.7(18) ?
C16B C15B N10B C9B . . . . -172.(2) ?
C16B C15B N10B C11B . . . . 62.(2) ?
C16B C15B N10B Gd1B . . . . -43.(2) ?
C8B C9B N10B C15B . . . . 109.(3) ?
C8B C9B N10B C11B . . . . -133.(3) ?
C8B C9B N10B Gd1B . . . . -18.(4) ?
C12C C11C N10C C9C . . . . -86.1(14) ?
C12C C11C N10C C15C . . . . 154.8(12) ?
C12C C11C N10C Gd1C . . . . 42.4(14) ?
C8C C9C N10C C11C . . . . 168.8(12) ?
C8C C9C N10C C15C . . . . -64.8(16) ?
C8C C9C N10C Gd1C . . . . 37.1(12) ?
C16C C15C N10C C11C . . . . -60.(2) ?
C16C C15C N10C C9C . . . . 177.8(17) ?
C16C C15C N10C Gd1C . . . . 64.2(17) ?
C8D C9D N10D C15D . . . . 76.(2) ?
C8D C9D N10D C11D . . . . -162.2(17) ?
C8D C9D N10D Gd1D . . . . -38.(2) ?
C16D C15D N10D C9D . . . . -179.4(19) ?
C16D C15D N10D C11D . . . . 62.(3) ?
C16D C15D N10D Gd1D . . . . -60.(2) ?
C12D C11D N10D C9D . . . . 82.(2) ?
C12D C11D N10D C15D . . . . -158.2(19) ?
C12D C11D N10D Gd1D . . . . -42.(2) ?
O12A C14A O11A Gd1A . . . . 145.(3) ?
C13A C14A O11A Gd1A . . . . -40.(3) ?
O12B C14B O11B Gd1B . . . . -162.9(17) ?
C13B C14B O11B Gd1B . . . . 11.(3) ?
O12C C14C O11C Gd1C . . . . 164.9(16) ?
C13C C14C O11C Gd1C . . . . -16.(3) ?
O12D C14D O11D Gd1D . . . . -163.7(15) ?
C13D C14D O11D Gd1D . . . . 14.(2) ?
O11C C14C O12C Na2 . . . 1_546 170.0(14) ?
C13C C14C O12C Na2 . . . 1_546 -8.(3) ?
C15A C16A O13A Gd1A . . . . -8.(2) ?
C17A C16A O13A Gd1A . . . . 116.9(15) ?
C17B C16B O13B Gd1B . . . . -108.6(17) ?
C15B C16B O13B Gd1B . . . . 14.(2) ?
C17C C16C O13C Gd1C . . . . 113.8(17) ?
C15C C16C O13C Gd1C . . . . -6.(3) ?
C17D C16D O13D Gd1D . . . . -107.1(18) ?
C15D C16D O13D Gd1D . . . . 9.(2) ?
O42A C42A O41A Gd1A . . . . 161.0(19) ?
C41A C42A O41A Gd1A . . . . -17.(3) ?
O42B C42B O41B Gd1B . . . . 174.(2) ?
C41B C42B O41B Gd1B . . . . 21.(3) ?
O42B C42B O41B Na1 . . . 1_455 -58.(3) ?
C41B C42B O41B Na1 . . . 1_455 149.2(19) ?
O42C C42C O41C Gd1C . . . . 147.(2) ?
C41C C42C O41C Gd1C . . . . 6.(4) ?
O42D C42D O41D Gd1D . . . . -164.(2) ?
C41D C42D O41D Gd1D . . . . 10.(3) ?
Na1 C42D O41D Gd1D 1_455 . . . -131.4(16) ?
O42D C42D O41D Na1 . . . 1_455 -32.(3) ?
C41D C42D O41D Na1 . . . 1_455 141.4(17) ?
O41A C42A O42A Na1 . . . . 128.(5) ?
C41A C42A O42A Na1 . . . . -54.(7) ?
O41D C42D O42D Na1 . . . 1_455 27.(3) ?
C41D C42D O42D Na1 . . . 1_455 -147.(2) ?
O72A C72A O71A Gd1A . . . . 163.7(15) ?
C71A C72A O71A Gd1A . . . . -16.(2) ?
O72B C72B O71B Gd1B . . . . -170.(2) ?
C71B C72B O71B Gd1B . . . . 9.(3) ?
O72C C72C O71C Gd1C . . . . 171.7(18) ?
C71C C72C O71C Gd1C . . . . -9.(3) ?
O72D C72D O71D Gd1D . . . . -141.9(17) ?
C71D C72D O71D Gd1D . . . . 31.(3) ?
Na3 C72D O71D Gd1D . . . . -162.4(12) ?
O72D C72D O71D Na3 . . . . 21.(2) ?
C71D C72D O71D Na3 . . . . -167.(2) ?
O71D C72D O72D Na3 . . . . -23.(2) ?
C71D C72D O72D Na3 . . . . 163.5(17) ?
C52 C51 S51 O51A . . . . -121.7(19) ?
C60A C51 S51 O51A . . . . 61.(2) ?
C52 C51 S51 O51B . . . . 111.8(19) ?
C60A C51 S51 O51B . . . . -66.(2) ?
C52 C51 S51 O51C . . . . -4.(2) ?
C60A C51 S51 O51C . . . . 177.9(19) ?
C52 C53 S53 O53B . . . . 124.(2) ?
C53A C53 S53 O53B . . . . -72.(3) ?
C52 C53 S53 O53C . . . . -115.(2) ?
C53A C53 S53 O53C . . . . 49.(3) ?
C52 C53 S53 O53A . . . . 6.(3) ?
C53A C53 S53 O53A . . . . 170.(2) ?
C57 C56 S56 O56A . . . . 4.(3) ?
C55A C56 S56 O56A . . . . -174.(2) ?
C57 C56 S56 O56B . . . . -118.(2) ?
C55A C56 S56 O56B . . . . 64.(3) ?
C57 C56 S56 O56C . . . . 130.(2) ?
C55A C56 S56 O56C . . . . -47.(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2D H2DA O51A 1_455 0.990000 2.650000 3.63(3) 167.800000 ?
C3A H3AB O72B 1_655 0.990000 2.410000 3.22(3) 138.500000 ?
C5D H5DB O72C 1_455 0.990000 2.560000 3.38(3) 140.700000 ?
C6A H6AB O56C 1_556 0.990000 2.640000 3.62(3) 167.800000 ?
C9A H9AA O24W 1_556 0.990000 2.580000 3.49(3) 152.900000 ?
C9C H9C1 O39W 1_545 0.990000 2.590000 3.559(19) 165.900000 ?
C11C H11F O23W 1_545 0.990000 2.480000 3.46(4) 172.800000 ?
C12A H12B O11A . 0.990000 2.560000 3.07(2) 112.100000 ?
C12A H12B O53B 1_456 0.990000 2.220000 3.04(2) 138.200000 ?
C12C H12E O39W 1_545 0.990000 2.570000 3.539(17) 166.400000 ?
C13A H13A O72B 1_655 0.990000 2.260000 3.18(3) 154.400000 ?
C15C H15F O71C . 0.990000 2.440000 3.16(3) 130.000000 ?
C15D H15H O71D . 0.990000 2.630000 3.31(3) 125.300000 ?
C16A H16A O24W 1_556 1.000000 2.640000 3.612(19) 162.900000 ?
C17C H17H O13W 1_645 0.980000 2.580000 3.37(2) 137.200000 ?
C41B H41C O15W . 0.990000 2.610000 3.54(2) 155.200000 ?
C41D H41G O29W 1_455 0.990000 2.620000 3.59(2) 167.600000 ?
C41D H41H O14W 1_455 0.990000 2.650000 3.52(3) 147.300000 ?
C71D H71H O72C 1_455 0.990000 2.160000 3.00(3) 142.100000 ?
O2W H21 O26W 1_455 0.84(3) 1.96(5) 2.784(19) 165.(14) ?
O11W H112 O51B 1_556 0.8600(19) 1.97(3) 2.82(2) 173.(14) ?
O12W H122 O53A 1_456 0.8601(15) 1.88(11) 2.34(3) 112.(10) ?
O12W H122 O53B 1_456 0.8601(15) 2.65(5) 3.25(3) 128.(5) ?
O12W H122 S53 1_456 0.8601(15) 2.73(8) 3.28(2) 123.(8) ?
O13W H131 O12W . 0.8600(16) 2.41(9) 2.85(2) 112.(7) ?
O13W H132 O30W . 0.8599(15) 1.80(6) 2.54(4) 143.(8) ?
O14W H142 O37W . 0.8600(15) 2.08(6) 2.88(2) 155.(12) ?
O15W H151 O71B 1_655 0.8600(17) 2.57(6) 3.25(2) 137.(8) ?
O15W H151 O72B 1_655 0.8600(17) 2.05(8) 2.79(2) 143.(12) ?
O15W H152 O26W . 0.8600(15) 2.08(5) 2.81(2) 144.(7) ?
O16W H162 O42B . 0.8600(15) 2.52(11) 3.13(2) 129.(12) ?
O18W H181 O56B 1_455 0.8600(15) 1.88(4) 2.72(3) 166.(12) ?
O18W H182 O24W . 0.8600(15) 2.21(11) 2.94(3) 142.(15) ?
O19W H192 O14W . 0.8601(15) 1.93(8) 2.62(3) 136.(10) ?
O21W H212 O56C 1_455 0.8600(15) 2.37(9) 2.78(2) 110.(7) ?
O22W H221 O23W . 0.8601(15) 2.29(8) 2.81(3) 119.(7) ?
O22W H222 O25W 1_565 0.8601(15) 2.05(4) 2.91(3) 174.(11) ?
O24W H242 O18W . 0.8600(15) 2.24(8) 2.94(3) 138.(10) ?
O26W H261 O27W . 0.8600(15) 2.25(9) 2.94(2) 136.(12) ?
O26W H261 O42D 1_655 0.8600(15) 2.63(8) 3.33(3) 140.(11) ?
O27W H271 O42C . 0.8600(15) 2.05(3) 2.90(2) 170.(5) ?
O27W H272 O41A . 0.8600(15) 2.57(3) 3.35(2) 153.(5) ?
O28W H281 O35W . 0.8600(16) 2.32(9) 2.89(3) 124.(9) ?
O28W H282 O24W 1_565 0.8600(15) 2.16(9) 2.717(18) 122.(9) ?
O30W H301 O13W . 0.8601(15) 2.10(11) 2.54(4) 111.(10) ?
O30W H302 O20W 1_455 0.8599(15) 1.98(3) 2.83(3) 170.(7) ?
O31W H311 O21W 1_556 0.8600(15) 2.09(5) 2.83(2) 145.(8) ?
O31W H312 O30W 1_545 0.8599(15) 2.55(8) 3.04(4) 117.(7) ?
O32W H321 O72C 1_455 0.8600(15) 1.87(3) 2.70(2) 160.(6) ?
O32W H322 O72D . 0.8600(15) 1.98(5) 2.81(2) 160.(11) ?
O33W H332 O32W 1_655 0.8600(15) 1.95(3) 2.79(2) 166.(5) ?
O34W H341 O33W 1_455 0.8601(15) 2.05(3) 2.88(2) 161.(7) ?
O34W H342 O31W . 0.8601(10) 1.94(3) 2.77(2) 160.(7) ?
O35W H351 O28W . 0.8602(15) 2.17(9) 2.89(3) 142.(13) ?
O35W H352 O12D 1_655 0.8601(16) 2.02(6) 2.66(2) 130.(6) ?
O36W H361 O41C . 0.8599(15) 2.00(7) 2.651(18) 131.(7) ?
O36W H362 O41A . 0.8598(15) 1.80(5) 2.548(19) 144.(7) ?
O37W H371 O4W . 0.8599(15) 2.10(5) 2.86(2) 147.(9) ?
O37W H372 O42B . 0.8600(15) 2.63(4) 3.47(3) 165.(9) ?
O38W H381 O42B . 0.8601(15) 2.53(5) 3.15(3) 129.(5) ?
O38W H382 O72D . 0.8600(15) 2.14(3) 2.99(2) 169.(5) ?
O39W H392 O25W 1_565 0.864(10) 2.52(4) 3.36(3) 166.(9) ?
O1W H1W1 O27W . 0.950000 2.620000 3.35(2) 134.400000 ?
O1W H1W1 O36W . 0.950000 1.710000 2.611(19) 156.100000 ?
O1W H1W2 O11C . 0.950000 2.240000 2.73(2) 110.900000 ?
O1W H1W2 O16W . 0.950000 2.430000 2.923(18) 111.800000 ?
O4W H4W1 O37W . 0.950000 2.470000 2.86(2) 104.900000 ?
O4W H4W2 O2W . 0.950000 2.770000 3.049(19) 97.700000 ?
O4W H4W1 O11B . 0.950000 2.140000 2.702(18) 116.900000 ?
O13A H13E O12C . 0.950000 1.630000 2.568(19) 169.000000 ?
O13B H13F O12D . 0.950000 1.720000 2.65(2) 166.000000 ?
O13C H13I O72A . 0.950000 1.700000 2.63(2) 166.200000 ?
O13D H13J O12B . 0.950000 1.690000 2.61(2) 160.700000 ?

####################################################################### 
# 
# 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_pH_9
_database_code_depnum_ccdc_archive 'CCDC 2149558'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;


# start Validation Reply Form 

_vrf_PLAT245_pH_9                
; 
PROBLEM: U(iso) H24X      Smaller than U(eq) O24W      by      0.132 Ang**2 
RESPONSE: Solvent water proton, the error is negligible.
;
_vrf_PLAT417_pH_9                
; 
PROBLEM: Short Inter D-H..H-D       H17X     ..H20Y     .       1.40 Ang.   
RESPONSE: Solvent water protons, the error is negligible.
;
_vrf_PLAT602_pH_9                
; 
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check  
RESPONSE: Partially occupied water molecule could be present, 
the error is negligible.
;
_vrf_PLAT934_pH_9                
; 
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         15 Check  
RESPONSE: May be caused by background radiation or the second beamstop, 
the error is negligible.
;
_vrf_PLAT975_pH_9                
; 
PROBLEM: Check Calcd Resid. Dens.  1.07Ang From O88A    .       3.10 eA-3   
RESPONSE: The residue is in special position, chemical evidence
indicates that the error is negligible.
;
_vrf_PLAT220_pH_9                
; 
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.3 Ratio  
RESPONSE: Solvent water, the error is negligible.
;
_vrf_PLAT242_pH_9                
; 
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of       S86A Check  
RESPONSE: The residue is in special position, chemical evidence
indicates that the error is negligible,
;
_vrf_PLAT420_pH_9                
; 
PROBLEM: D-H Bond Without Acceptor  O11W     --H11I     .     Please Check  
RESPONSE: Solvent water, the error is negligible.
;
_vrf_PLAT780_pH_9                
; 
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !   
RESPONSE: Infinite polymeric structure, the error is negligible.
;
_vrf_PLAT910_pH_9                
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note   

RESPONSE: High theta reflections were also collected, a very few reflections 
are missing, the structure is not influenced. 
;
_vrf_PLAT919_pH_9                
; 
PROBLEM: Reflection # Likely Affected by the Beamstop ...          3 Check  
RESPONSE: Negligible error.
;
_vrf_PLAT971_pH_9                
; 
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Gd1C            3.18 eA-3   
RESPONSE: The very heavy element Gd is causing the error, theoverall structure is 
correct. 
;
# end Validation Reply Form 


_publcif_datablock.id            {4da7a2fd-323a-4945-9c99-f3207e1449ae}

_chemical_name_systematic        ?
_chemical_name_common            'Baranyai Gd perilene'
_chemical_formula_moiety         'C185 H333 Gd8 N35 Na11 O128 S9'
_chemical_formula_sum            'C185 H333 Gd8 N35 Na11 O128 S9'
_chemical_formula_iupac          ?
_chemical_formula_weight         6895.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9363(4)
_cell_length_b                   49.0025(18)
_cell_length_c                   30.2223(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.010(10)
_cell_angle_gamma                90
_cell_volume                     16196.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.4426
_cell_measurement_theta_max      25.9226
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6978

_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            151344
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             31906
_reflns_number_gt                25658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2587
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         31906
_refine_ls_number_parameters     1834
_refine_ls_number_restraints     2116
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1270P)²+158.0355P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.135
_refine_diff_density_min         -1.384
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00119(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2A 0.2185(12) 0.3621(3) 0.6803(6) 0.073(3) Uani d . . . 1 . .
H H2AA 0.222642 0.345695 0.699488 0.087000 Uiso calc U . R 1 . .
H H2AB 0.246389 0.356891 0.650333 0.087000 Uiso calc U . R 1 . .
C C2B 0.1866(13) 0.3982(3) 0.2797(5) 0.070(3) Uani d . . . 1 . .
H H2B 0.218515 0.380330 0.283991 0.084000 Uiso calc U . R 1 . .
C C2C 0.3732(10) 0.2279(2) 0.5445(5) 0.066(3) Uani d . . . 1 . .
H H2CA 0.320848 0.231228 0.570637 0.079000 Uiso calc U . R 1 . .
H H2CB 0.354916 0.209306 0.533431 0.079000 Uiso calc U . R 1 . .
C C2D 0.6218(9) 0.5543(2) 0.0980(4) 0.044(2) Uani d . . . 1 . .
H H2DA 0.615812 0.542546 0.124537 0.052000 Uiso calc U . R 1 . .
H H2DB 0.596952 0.543464 0.071948 0.052000 Uiso calc U . R 1 . .
C C3A 0.2965(13) 0.3832(3) 0.6980(5) 0.068(3) Uani d . . . 1 . .
H H3AA 0.380735 0.376059 0.700797 0.082000 Uiso calc U . R 1 . .
H H3AB 0.267561 0.388234 0.727916 0.082000 Uiso calc U . R 1 . .
C C3B 0.2578(12) 0.4213(3) 0.2689(4) 0.063(3) Uani d . . . 1 . .
H H3BA 0.227455 0.429454 0.241035 0.075000 Uiso calc U . R 1 . .
H H3BB 0.343892 0.415695 0.264301 0.075000 Uiso calc U . R 1 . .
C C3C 0.3409(11) 0.2486(3) 0.5086(6) 0.075(3) Uani d . . . 1 . .
H H3CA 0.253688 0.246624 0.500318 0.090000 Uiso calc U . R 1 . .
H H3CB 0.353704 0.267313 0.519861 0.090000 Uiso calc U . R 1 . .
C C3D 0.5379(9) 0.5784(2) 0.1031(4) 0.045(2) Uani d . . . 1 . .
H H3DA 0.453006 0.571703 0.106439 0.054000 Uiso calc U . R 1 . .
H H3DB 0.559816 0.588349 0.130465 0.054000 Uiso calc U . R 1 . .
C C5A 0.3741(11) 0.4055(3) 0.6285(4) 0.058(3) Uani d . . . 1 . .
H H5AA 0.461677 0.406559 0.636667 0.070000 Uiso calc U . R 1 . .
H H5AB 0.358086 0.387173 0.616096 0.070000 Uiso calc U . R 1 . .
C C5B 0.3298(11) 0.4335(3) 0.3424(4) 0.065(3) Uani d . . . 1 . .
H H5BA 0.416645 0.436374 0.334508 0.078000 Uiso calc U . R 1 . .
H H5BB 0.316825 0.413751 0.347808 0.078000 Uiso calc U . R 1 . .
C C5C 0.4121(12) 0.2686(3) 0.4398(6) 0.080(4) Uani d . . . 1 . .
H H5CA 0.433377 0.263253 0.409162 0.096000 Uiso calc U . R 1 . .
H H5CB 0.327437 0.275676 0.439708 0.096000 Uiso calc U . R 1 . .
C C5D 0.4679(9) 0.5865(2) 0.0288(4) 0.047(2) Uani d . . . 1 . .
H H5DA 0.380190 0.589264 0.035596 0.056000 Uiso calc U . R 1 . .
H H5DB 0.482543 0.566654 0.025999 0.056000 Uiso calc U . R 1 . .
C C6A 0.3463(10) 0.4262(3) 0.5957(4) 0.060(3) Uani d . . . 1 . .
H H6AA 0.400998 0.423901 0.569839 0.072000 Uiso calc U . R 1 . .
H H6AB 0.360854 0.444516 0.608368 0.072000 Uiso calc U . R 1 . .
C C6B 0.2981(10) 0.4494(3) 0.3827(4) 0.059(3) Uani d . . . 1 . .
H H6BA 0.310625 0.469098 0.376601 0.070000 Uiso calc U . R 1 . .
H H6BB 0.353712 0.444169 0.407060 0.070000 Uiso calc U . R 1 . .
C C6C 0.4954(12) 0.2900(3) 0.4548(8) 0.103(6) Uani d . . . 1 . .
H H6CA 0.470902 0.296045 0.484709 0.123000 Uiso calc U . R 1 . .
H H6CB 0.489077 0.305820 0.434591 0.123000 Uiso calc U . R 1 . .
C C6D 0.4978(9) 0.6002(2) -0.0143(4) 0.047(2) Uani d . . . 1 . .
H H6DA 0.445582 0.592584 -0.038017 0.056000 Uiso calc U . R 1 . .
H H6DB 0.480152 0.619989 -0.011945 0.056000 Uiso calc U . R 1 . .
C C8A 0.1992(13) 0.4011(3) 0.5511(5) 0.064(3) Uani d . . . 1 . .
H H8A 0.266167 0.391792 0.537948 0.077000 Uiso calc U . R 1 . .
C C8B 0.1531(13) 0.4185(3) 0.4186(5) 0.062(3) Uani d . . . 1 . .
H H8BA 0.185307 0.419680 0.449202 0.074000 Uiso calc U . R 1 . .
H H8BB 0.202881 0.405031 0.402213 0.074000 Uiso calc U . R 1 . .
C C8C 0.6986(14) 0.2996(3) 0.4836(8) 0.099(4) Uani d . . . 1 . .
H H8CA 0.674876 0.318675 0.476853 0.119000 Uiso calc U . R 1 . .
H H8CB 0.785693 0.297374 0.475395 0.119000 Uiso calc U . R 1 . .
C C8D 0.6490(9) 0.5683(2) -0.0435(4) 0.042(2) Uani d . . . 1 . .
H H8DA 0.615126 0.567116 -0.073820 0.050000 Uiso calc U . R 1 . .
H H8DB 0.604254 0.555119 -0.024714 0.050000 Uiso calc U . R 1 . .
C C9A 0.0693(12) 0.3942(3) 0.5441(4) 0.060(3) Uani d . . . 1 . .
H H9AA 0.063201 0.378574 0.523341 0.072000 Uiso calc U . R 1 . .
H H9AB 0.026540 0.409918 0.530611 0.072000 Uiso calc U . R 1 . .
C C9B 0.0219(11) 0.4093(3) 0.4198(4) 0.058(3) Uani d . . . 1 . .
H H9BA -0.025776 0.421986 0.438523 0.069000 Uiso calc U . R 1 . .
H H9BB 0.017784 0.390973 0.433588 0.069000 Uiso calc U . R 1 . .
C C9C 0.6833(15) 0.2943(3) 0.5356(8) 0.098(4) Uani d . . . 1 . .
H H9CA 0.737234 0.306892 0.552155 0.118000 Uiso calc U . R 1 . .
H H9CB 0.597794 0.298056 0.544400 0.118000 Uiso calc U . R 1 . .
C C9D 0.7819(10) 0.5607(2) -0.0445(3) 0.040(2) Uani d . . . 1 . .
H H9DA 0.790180 0.541837 -0.055960 0.048000 Uiso calc U . R 1 . .
H H9DB 0.825534 0.573019 -0.065132 0.048000 Uiso calc U . R 1 . .
C C11A 0.0385(13) 0.3590(3) 0.6002(5) 0.064(3) Uani d . . . 1 . .
H H11A 0.125807 0.355935 0.593186 0.077000 Uiso calc U . R 1 . .
H H11B -0.010692 0.346241 0.582196 0.077000 Uiso calc U . R 1 . .
C C11B 0.0035(14) 0.3811(3) 0.3538(5) 0.065(3) Uani d . . . 1 . .
H H11C 0.090707 0.377626 0.360533 0.078000 Uiso calc U . R 1 . .
H H11D -0.045520 0.365993 0.366294 0.078000 Uiso calc U . R 1 . .
C C11C 0.6552(13) 0.2601(3) 0.5913(6) 0.086(4) Uani d . . . 1 . .
H H11E 0.700555 0.245107 0.605949 0.103000 Uiso calc U . R 1 . .
H H11F 0.662411 0.276489 0.610231 0.103000 Uiso calc U . R 1 . .
C C11D 0.8094(9) 0.53721(19) 0.0254(3) 0.0378(19) Uani d . . . 1 . .
H H11G 0.862162 0.522051 0.015152 0.045000 Uiso calc U . R 1 . .
H H11H 0.723391 0.532052 0.019450 0.045000 Uiso calc U . R 1 . .
C C12A 0.0176(14) 0.3534(2) 0.6473(5) 0.067(3) Uani d . . . 1 . .
H H12A 0.038339 0.334101 0.653376 0.080000 Uiso calc U . R 1 . .
H H12B -0.070233 0.355967 0.653944 0.080000 Uiso calc U . R 1 . .
C C12B -0.0144(13) 0.3826(2) 0.3060(5) 0.064(3) Uani d . . . 1 . .
H H12C -0.102446 0.385389 0.299868 0.077000 Uiso calc U . R 1 . .
H H12D 0.009251 0.364820 0.292807 0.077000 Uiso calc U . R 1 . .
C C12C 0.5253(13) 0.2524(3) 0.5881(6) 0.080(5) Uani d . . . 1 . .
H H12E 0.494579 0.247732 0.617988 0.096000 Uiso calc U . R 1 . .
H H12F 0.477839 0.268213 0.577201 0.096000 Uiso calc U . R 1 . .
C C12D 0.8264(9) 0.5410(2) 0.0741(4) 0.040(2) Uani d . . . 1 . .
H H12G 0.913733 0.544683 0.080228 0.048000 Uiso calc U . R 1 . .
H H12H 0.804163 0.523813 0.089447 0.048000 Uiso calc U . R 1 . .
C C13A 0.0393(11) 0.3711(2) 0.7238(4) 0.052(3) Uani d . . . 1 . .
H H13A 0.095627 0.379697 0.745362 0.063000 Uiso calc U . R 1 . .
H H13B 0.026539 0.351874 0.732834 0.063000 Uiso calc U . R 1 . .
C C13B 0.0008(11) 0.4095(3) 0.2403(4) 0.052(3) Uani d . . . 1 . .
H H13C -0.009738 0.391666 0.225255 0.062000 Uiso calc U . R 1 . .
H H13D 0.054232 0.420998 0.221598 0.062000 Uiso calc U . R 1 . .
C C13C 0.5378(12) 0.2034(2) 0.5801(5) 0.060(3) Uani d . . . 1 . .
H H13E 0.475132 0.198765 0.602547 0.072000 Uiso calc U . R 1 . .
H H13F 0.617145 0.205560 0.595545 0.072000 Uiso calc U . R 1 . .
C C13D 0.8037(10) 0.5721(2) 0.1356(3) 0.045(2) Uani d . . . 1 . .
H H13G 0.822599 0.555633 0.153320 0.054000 Uiso calc U . R 1 . .
H H13H 0.743203 0.583114 0.152164 0.054000 Uiso calc U . R 1 . .
C C14A -0.0822(10) 0.3861(2) 0.7238(4) 0.048(2) Uani d . . . 1 . .
C C14B -0.1234(10) 0.4232(2) 0.2455(4) 0.047(2) Uani d . . . 1 . .
C C14C 0.5474(9) 0.1801(2) 0.5462(4) 0.048(2) Uani d . . . 1 . .
C C14D 0.9193(9) 0.5886(2) 0.1288(3) 0.043(2) Uani d . . . 1 . .
C C15A 0.3432(9) 0.4316(2) 0.6964(4) 0.044(2) Uani d . . . 1 . .
H H15A 0.364406 0.447690 0.678048 0.053000 Uiso calc U . R 1 . .
H H15B 0.418389 0.425503 0.711713 0.053000 Uiso calc U . R 1 . .
C C15B 0.2962(9) 0.4700(3) 0.2901(4) 0.056(3) Uani d . . . 1 . .
H H15C 0.376710 0.467844 0.275567 0.068000 Uiso calc U . R 1 . .
H H15D 0.305273 0.483046 0.314935 0.068000 Uiso calc U . R 1 . .
C C15C 0.3716(11) 0.2204(3) 0.4434(5) 0.065(3) Uani d . . . 1 . .
H H15E 0.293141 0.225405 0.429213 0.078000 Uiso calc U . R 1 . .
H H15F 0.356694 0.204779 0.463438 0.078000 Uiso calc U . R 1 . .
C C15D 0.4962(9) 0.6241(2) 0.0801(4) 0.051(3) Uani d . . . 1 . .
H H15G 0.421673 0.621345 0.098104 0.062000 Uiso calc U . R 1 . .
H H15H 0.473249 0.635049 0.053804 0.062000 Uiso calc U . R 1 . .
C C16A 0.2486(9) 0.4397(2) 0.7303(3) 0.044(2) Uani d . . . 1 . .
C C16B 0.2022(9) 0.4807(2) 0.2569(3) 0.042(2) Uani d . . . 1 . .
C C16C 0.4644(12) 0.2125(3) 0.4084(6) 0.068(3) Uani d . . . 1 . .
C C16D 0.5876(11) 0.6395(2) 0.1065(4) 0.055(3) Uani d . . . 1 . .
C C17A 0.1794(10) 0.4505(2) 0.5591(3) 0.043(2) Uani d . . . 1 . .
H H17A 0.244077 0.455362 0.537521 0.052000 Uiso calc U . R 1 . .
H H17B 0.101229 0.448856 0.542801 0.052000 Uiso calc U . R 1 . .
C C17B 0.1294(11) 0.4670(2) 0.4278(4) 0.048(2) Uani d . . . 1 . .
H H17C 0.193143 0.469026 0.450797 0.058000 Uiso calc U . R 1 . .
H H17D 0.051253 0.462546 0.442667 0.058000 Uiso calc U . R 1 . .
C C17D 0.6591(9) 0.6171(2) -0.0595(4) 0.042(2) Uani d . . . 1 . .
H H17E 0.594305 0.617394 -0.082370 0.050000 Uiso calc U . R 1 . .
H H17F 0.737248 0.612320 -0.074140 0.050000 Uiso calc U . R 1 . .
C C18A 0.1688(9) 0.4726(2) 0.5930(3) 0.0381(19) Uani d . . . 1 . .
C C18B 0.1160(9) 0.4936(2) 0.4027(3) 0.040(2) Uani d . . . 1 . .
C C18C 0.6755(12) 0.2804(3) 0.4141(7) 0.085(4) Uani d . . . 1 . .
H H18A 0.695619 0.299371 0.405714 0.102000 Uiso calc U . R 1 . .
H H18B 0.614759 0.273459 0.392550 0.102000 Uiso calc U . R 1 . .
C C18D 0.6697(9) 0.6449(2) -0.0386(4) 0.041(2) Uani d . . . 1 . .
C C19C 0.7899(12) 0.2633(3) 0.4106(6) 0.076(4) Uani d . . . 1 . .
C C24A -0.1302(11) 0.3891(2) 0.5844(5) 0.057(3) Uani d . . . 1 . .
H H24A -0.169772 0.383614 0.612483 0.068000 Uiso calc U . R 1 . .
H H24B -0.159230 0.376620 0.560833 0.068000 Uiso calc U . R 1 . .
C C24B -0.1722(11) 0.4092(2) 0.3769(4) 0.052(2) Uani d . . . 1 . .
H H24C -0.202330 0.393794 0.395167 0.062000 Uiso calc U . R 1 . .
H H24D -0.206594 0.407111 0.346807 0.062000 Uiso calc U . R 1 . .
C C24C 0.8518(11) 0.2633(2) 0.5503(7) 0.082(5) Uani d . . . 1 . .
H H24E 0.882486 0.275379 0.574054 0.099000 Uiso calc U . R 1 . .
H H24F 0.890167 0.268924 0.522127 0.099000 Uiso calc U . R 1 . .
C C24D 0.9732(9) 0.56452(19) -0.0048(3) 0.0365(19) Uani d . . . 1 . .
H H24G 1.004203 0.548535 -0.021379 0.044000 Uiso calc U . R 1 . .
H H24H 1.010714 0.564234 0.025012 0.044000 Uiso calc U . R 1 . .
C C25A -0.1660(10) 0.4179(2) 0.5732(4) 0.048(2) Uani d . . . 1 . .
H H25A -0.151699 0.421488 0.540991 0.057000 Uiso calc U . R 1 . .
C C25B -0.2156(10) 0.4355(2) 0.3965(4) 0.044(2) Uani d . . . 1 . .
H H25B -0.210278 0.434292 0.429457 0.053000 Uiso calc U . R 1 . .
C C25C 0.8864(11) 0.2340(2) 0.5606(6) 0.068(4) Uani d . . . 1 . .
H H25C 0.879368 0.230836 0.593147 0.081000 Uiso calc U . R 1 . .
C C25D 1.0115(8) 0.59063(19) -0.0287(3) 0.0348(19) Uani d . . . 1 . .
H H25D 1.001067 0.588101 -0.061340 0.042000 Uiso calc U . R 1 . .
C C26A -0.3009(10) 0.4233(3) 0.5848(5) 0.062(3) Uani d . . . 1 . .
H H26A -0.316405 0.442959 0.584738 0.092000 Uiso calc U . R 1 . .
H H26B -0.318620 0.415808 0.614156 0.092000 Uiso calc U . R 1 . .
H H26C -0.353506 0.414417 0.562777 0.092000 Uiso calc U . R 1 . .
C C26B -0.3451(11) 0.4415(3) 0.3836(4) 0.055(3) Uani d . . . 1 . .
H H26D -0.374381 0.457401 0.400257 0.082000 Uiso calc U . R 1 . .
H H26E -0.396576 0.425699 0.390399 0.082000 Uiso calc U . R 1 . .
H H26F -0.348965 0.445417 0.351867 0.082000 Uiso calc U . R 1 . .
C C26C 1.0162(11) 0.2283(3) 0.5461(7) 0.084(5) Uani d . . . 1 . .
H H26G 1.047897 0.212478 0.562307 0.126000 Uiso calc U . R 1 . .
H H26H 1.067444 0.244251 0.552308 0.126000 Uiso calc U . R 1 . .
H H26I 1.017557 0.224442 0.514272 0.126000 Uiso calc U . R 1 . .
C C26D 1.1410(9) 0.5978(2) -0.0191(4) 0.046(3) Uani d . . . 1 . .
H H26J 1.162040 0.614853 -0.034357 0.070000 Uiso calc U . R 1 . .
H H26K 1.194709 0.583165 -0.029433 0.070000 Uiso calc U . R 1 . .
H H26L 1.151526 0.600275 0.012873 0.070000 Uiso calc U . R 1 . .
C C40 -0.371(2) 0.3657(6) 0.3039(10) 0.064(5) Uani d . P . 0.5 . .
C C81A 0.3815(11) 0.3573(2) 0.4756(6) 0.068(3) Uani d . . . 1 . .
C C81B 0.3297(8) 0.51316(18) 0.0779(3) 0.0308(17) Uani d . . . 1 . .
C C82A 0.2819(11) 0.3474(2) 0.4569(6) 0.072(3) Uani d . . . 1 . .
H H82A 0.261923 0.352995 0.427717 0.086000 Uiso calc U . R 1 . .
C C82B 0.3940(8) 0.49930(18) 0.1101(3) 0.0326(18) Uani d . . . 1 . .
H H82B 0.364407 0.498877 0.139682 0.039000 Uiso calc U . R 1 . .
C C83A 0.2051(11) 0.3291(2) 0.4784(6) 0.069(3) Uani d . . . 1 . .
C C83B 0.5026(8) 0.48592(18) 0.0993(3) 0.0315(17) Uani d . . D 1 . .
C C84A 0.1542(12) 0.3023(2) 0.5460(6) 0.071(3) Uani d . . . 1 . .
H H84A 0.081629 0.295484 0.532669 0.085000 Uiso calc U . R 1 . .
C C85A 0.1828(13) 0.2944(2) 0.5869(6) 0.073(3) Uani d . . . 1 . .
H H85A 0.129446 0.282188 0.601773 0.088000 Uiso calc U . R 1 . .
C C86A 0.3226(18) 0.2952(3) 0.6512(7) 0.091(4) Uani d . . . 1 . .
C C87A 0.4278(18) 0.3051(3) 0.6694(6) 0.091(4) Uani d . . . 1 . .
C C88A 0.5172(13) 0.3253(4) 0.6498(6) 0.094(4) Uani d . . D 1 . .
C C88B 0.3424(8) 0.52705(17) -0.0428(3) 0.0304(18) Uani d . . . 1 . .
H H88B 0.296385 0.536457 -0.064653 0.036000 Uiso calc U . R 1 . .
C C89A 0.5486(13) 0.3520(3) 0.5802(6) 0.074(3) Uani d . . . 1 . .
H H89A 0.619736 0.359449 0.593551 0.089000 Uiso calc U . R 1 . .
C C89B 0.3013(8) 0.52684(18) -0.0011(3) 0.0319(18) Uani d . . . 1 . .
H H89B 0.225843 0.535534 0.005527 0.038000 Uiso calc U . R 1 . .
C C90A 0.5193(12) 0.3596(3) 0.5383(6) 0.071(3) Uani d . . . 1 . .
H H90A 0.571716 0.371823 0.522968 0.085000 Uiso calc U . R 1 . .
C C91A 0.4145(11) 0.3499(2) 0.5171(6) 0.063(3) Uani d . . . 1 . .
C C92A 0.3374(11) 0.3313(2) 0.5412(5) 0.063(3) Uani d . . . 1 . .
C C92B 0.4783(8) 0.49998(16) 0.0223(3) 0.0261(16) Uani d . . . 1 . .
C C93A 0.2306(10) 0.3207(2) 0.5217(5) 0.063(3) Uani d . . . 1 . .
C C94A 0.2894(13) 0.3035(3) 0.6092(6) 0.071(3) Uani d . . . 1 . .
C C94B 0.3674(8) 0.51400(17) 0.0334(3) 0.0278(16) Uani d . . . 1 . .
C C95A 0.3676(12) 0.3222(2) 0.5854(5) 0.064(3) Uani d . . . 1 . .
C C95B 0.5481(8) 0.48622(17) 0.0556(3) 0.0276(16) Uani d . . . 1 . .
C C96A 0.4755(13) 0.3329(3) 0.6051(6) 0.071(3) Uani d . . . 1 . .
H H12X 0.017(13) 0.244(4) 0.414(5) 0.085000 Uiso d U . D 1 . .
H H12Y 0.123(12) 0.259(3) 0.408(5) 0.085000 Uiso d U . D 1 . .
H H17X 0.513(12) 0.506(2) 0.334(3) 0.085000 Uiso d U . D 1 . .
H H17Y 0.457(13) 0.512(3) 0.3762(15) 0.085000 Uiso d U . D 1 . .
H H18X 0.509(13) 0.5217(14) 0.443(5) 0.071000 Uiso d U . D 1 . .
H H18Y 0.510(13) 0.4896(14) 0.431(5) 0.085000 Uiso d U . D 1 . .
H H19X -0.152(4) 0.5210(7) 0.209(5) 0.085000 Uiso d U . D 1 . .
H H19Y -0.205(10) 0.504(3) 0.195(4) 0.085000 Uiso d U . D 1 . .
H H20X 0.412(13) 0.506(3) 0.728(3) 0.085000 Uiso d U . D 1 . .
H H20Y 0.395(16) 0.4989(15) 0.695(5) 0.085000 Uiso d U . D 1 . .
H H21X 0.304(3) 0.4409(16) 0.166(2) 0.085000 Uiso d U . D 1 . .
H H21Y 0.204(7) 0.4237(6) 0.151(4) 0.085000 Uiso d U . D 1 . .
H H22X 0.198(2) 0.1803(7) 0.4770(14) 0.085000 Uiso d U . D 1 . .
H H22Y 0.161(7) 0.1651(10) 0.4665(9) 0.085000 Uiso d U . D 1 . .
H H23X 0.840(13) 0.478(3) 0.516(3) 0.085000 Uiso d U . D 1 . .
H H23Y 0.792(14) 0.484(2) 0.475(4) 0.085000 Uiso d U . D 1 . .
H H24X 0.117(13) 0.339(3) 0.852(3) 0.085000 Uiso d U . D 1 . .
H H24Y 0.007(5) 0.349(4) 0.822(6) 0.085000 Uiso d U . D 1 . .
H H25X 0.859(13) 0.3875(18) 0.487(5) 0.085000 Uiso d U . D 1 . .
H H25Y 0.863(13) 0.3578(19) 0.480(6) 0.085000 Uiso d U . D 1 . .
H H27X 0.120(10) 0.6320(9) 0.069(3) 0.085000 Uiso d U . D 1 . .
H H27Y 0.233(5) 0.6389(17) 0.075(4) 0.085000 Uiso d U . D 1 . .
H H28X 0.588(16) 0.4492(13) 0.266(3) 0.085000 Uiso d U . D 1 . .
H H28Y 0.566(14) 0.435(2) 0.2245(9) 0.085000 Uiso d U . D 1 . .
H H1WA -0.075(7) 0.4739(6) 0.6673(13) 0.085000 Uiso d U . D 1 . .
H H1WB -0.137(3) 0.4551(6) 0.693(2) 0.085000 Uiso d U . D 1 . .
H H2WA -0.142(6) 0.5007(10) 0.3283(6) 0.085000 Uiso d U . D 1 . .
H H2WB -0.093(5) 0.5066(3) 0.314(3) 0.085000 Uiso d U . D 1 . .
H H3WA 0.8280(15) 0.2016(4) 0.4342(4) 0.085000 Uiso d U . D 1 . .
H H3WB 0.7502(19) 0.1780(2) 0.4627(4) 0.085000 Uiso d U . D 1 . .
H H4WA 0.867(5) 0.6347(7) 0.048(3) 0.085000 Uiso d U . D 1 . .
H H4WB 0.933(7) 0.6627(7) 0.0709(19) 0.085000 Uiso d U . D 1 . .
N N1A 0.0943(9) 0.3721(2) 0.6785(3) 0.055(2) Uani d . . . 1 . .
N N1B 0.0585(10) 0.4052(2) 0.2832(3) 0.054(2) Uani d . . . 1 . .
N N1C 0.5050(9) 0.22907(19) 0.5584(4) 0.064(2) Uani d . . . 1 . .
N N1D 0.7508(7) 0.56380(16) 0.0924(3) 0.0362(16) Uani d . . . 1 . .
N N4A 0.2986(8) 0.4097(2) 0.6678(3) 0.0490(19) Uani d . . . 1 . .
N N4B 0.2510(9) 0.4429(2) 0.3069(3) 0.056(2) Uani d . . . 1 . .
N N4C 0.4189(9) 0.2439(2) 0.4692(5) 0.067(2) Uani d . . . 1 . .
N N4D 0.5428(7) 0.59747(17) 0.0655(3) 0.0408(17) Uani d . . . 1 . .
N N7A 0.2099(9) 0.4238(2) 0.5804(3) 0.0498(19) Uani d . . . 1 . .
N N7B 0.1629(9) 0.4448(2) 0.3976(3) 0.053(2) Uani d . . . 1 . .
N N7C 0.6222(10) 0.2806(2) 0.4560(6) 0.082(3) Uani d . . . 1 . .
N N7D 0.6296(7) 0.59623(16) -0.0261(3) 0.0394(17) Uani d . . . 1 . .
N N10A 0.0063(9) 0.3865(2) 0.5890(3) 0.054(2) Uani d . . . 1 . .
N N10B -0.0358(9) 0.4080(2) 0.3745(3) 0.053(2) Uani d . . . 1 . .
N N10C 0.7146(9) 0.2660(2) 0.5468(5) 0.075(3) Uani d . . . 1 . .
N N10D 0.8397(7) 0.56236(15) -0.0004(3) 0.0346(15) Uani d . . . 1 . .
N N41 -0.3293(19) 0.3492(4) 0.3418(9) 0.069(5) Uani d . P . 0.5 . .
H H41A -0.357047 0.352707 0.368518 0.083000 Uiso calc U P R 0.5 . .
H H41B -0.276489 0.335915 0.337663 0.083000 Uiso calc U P R 0.5 . .
N N42 -0.323(3) 0.3623(6) 0.2649(9) 0.091(8) Uani d . P . 0.5 . .
H H42A -0.343584 0.373305 0.243056 0.109000 Uiso calc U P R 0.5 . .
H H42B -0.270805 0.349001 0.260295 0.109000 Uiso calc U P R 0.5 . .
N N43 -0.4482(19) 0.3848(5) 0.3122(9) 0.073(6) Uani d . P . 0.5 . .
H H43A -0.470376 0.396187 0.291139 0.087000 Uiso calc U P R 0.5 . .
H H43B -0.478779 0.386572 0.339006 0.087000 Uiso calc U P R 0.5 . .
O O1W -0.0662(6) 0.45913(15) 0.6824(2) 0.0388(15) Uani d . . D 1 . .
O O2W -0.1185(6) 0.49063(13) 0.3067(2) 0.0364(14) Uani d . . D 1 . .
O O3W 0.7828(6) 0.19283(14) 0.4528(3) 0.0551(19) Uani d . . D 1 . .
O O4W 0.9071(6) 0.64867(13) 0.0567(2) 0.0391(15) Uani d . . D 1 . .
O O11A -0.0980(6) 0.40387(15) 0.6939(3) 0.0449(16) Uani d . . . 1 . .
O O11B -0.1400(6) 0.43698(14) 0.2805(2) 0.0417(15) Uani d . . . 1 . .
O O11C 0.5700(6) 0.18682(14) 0.5069(3) 0.0450(16) Uani d . . . 1 . .
O O11D 0.9391(6) 0.59847(14) 0.0906(2) 0.0385(14) Uani d . . . 1 . .
O O11W 0.0343(10) 0.4732(2) 0.1352(3) 0.075(3) Uani d . . . 1 . .
H H11I -0.042142 0.464783 0.129187 0.091000 Uiso calc U . R 1 . .
H H11J 0.103980 0.468679 0.117863 0.091000 Uiso calc U . R 1 . .
O O12A -0.1584(8) 0.3796(2) 0.7525(3) 0.068(3) Uani d . . . 1 . .
O O12B -0.2010(8) 0.4197(2) 0.2168(3) 0.070(3) Uani d . . . 1 . .
O O12C 0.5347(7) 0.15596(15) 0.5596(3) 0.055(2) Uani d . . . 1 . .
O O12D 0.9860(7) 0.5929(2) 0.1614(3) 0.062(2) Uani d . . . 1 . .
O O12W 0.0752(18) 0.2472(3) 0.3947(7) 0.137(6) Uani d . . D 1 . .
O O13A 0.1389(6) 0.43431(15) 0.7219(2) 0.0404(15) Uani d . . . 1 . .
O O13B 0.0927(6) 0.47231(15) 0.2613(2) 0.0406(15) Uani d . . . 1 . .
O O13C 0.5758(7) 0.21754(17) 0.4163(3) 0.064(2) Uani d . . . 1 . .
O O13D 0.6983(7) 0.63205(15) 0.1037(3) 0.0486(17) Uani d . . . 1 . .
O O13W 0.4880(10) 0.5286(3) 0.2072(4) 0.109(4) Uani d . . . 1 . .
H H13I 0.508562 0.509822 0.209452 0.131000 Uiso calc U . R 1 . .
H H13J 0.549832 0.541685 0.200962 0.131000 Uiso calc U . R 1 . .
O O14A 0.2833(7) 0.4510(2) 0.7645(3) 0.063(2) Uani d . . . 1 . .
O O14B 0.2374(8) 0.49720(19) 0.2283(3) 0.060(2) Uani d . . . 1 . .
O O14C 0.4286(11) 0.2001(3) 0.3764(5) 0.120(5) Uani d . . . 1 . .
O O14D 0.5521(9) 0.6591(2) 0.1291(4) 0.086(3) Uani d . . . 1 . .
O O14W 0.0596(8) 0.55102(17) 0.2198(2) 0.0558(19) Uani d . . . 1 . .
O O15A 0.1445(6) 0.46561(14) 0.6321(2) 0.0366(14) Uani d . . . 1 . .
O O15B 0.0917(6) 0.49201(14) 0.3622(2) 0.0376(14) Uani d . . . 1 . .
O O15C 0.8107(7) 0.24781(16) 0.4430(4) 0.071(2) Uani d . . . 1 . .
O O15D 0.6964(6) 0.64542(13) 0.0033(2) 0.0389(14) Uani d . . . 1 . .
O O15W 0.3133(8) 0.5501(2) 0.2957(3) 0.070(2) Uani d . . . 1 . .
H H15I 0.302392 0.535443 0.315891 0.084000 Uiso calc U . R 1 . .
H H15J 0.335492 0.567668 0.306369 0.084000 Uiso calc U . R 1 . .
O O16A 0.1822(7) 0.49677(15) 0.5803(2) 0.0472(17) Uani d . . . 1 . .
O O16B 0.1266(8) 0.51508(16) 0.4246(2) 0.0520(18) Uani d . . . 1 . .
O O16C 0.8516(9) 0.2639(2) 0.3757(5) 0.090(3) Uani d . . . 1 . .
O O16D 0.6564(8) 0.66580(16) -0.0616(3) 0.059(2) Uani d . . . 1 . .
O O16W 0.3184(11) 0.5900(3) 0.2003(4) 0.097(3) Uani d . . . 1 . .
H H16A 0.267472 0.599079 0.179565 0.117000 Uiso calc U . R 1 . .
H H16B 0.382786 0.599640 0.214532 0.117000 Uiso calc U . R 1 . .
O O17W 0.4656(11) 0.5171(2) 0.3486(4) 0.081(3) Uani d . . D 1 . .
O O18W 0.4803(17) 0.5055(3) 0.4374(4) 0.115(5) Uani d . . D 1 . .
O O19W -0.1488(8) 0.5037(2) 0.2152(3) 0.062(2) Uani d . . D 1 . .
O O20W 0.3814(9) 0.5150(2) 0.7064(4) 0.078(3) Uani d . . D 1 . .
O O21W 0.2299(16) 0.4402(3) 0.1560(7) 0.165(7) Uiso d . . D 1 . .
O O22W 0.1868(9) 0.1661(2) 0.4937(4) 0.083(3) Uani d . . D 1 . .
O O23W 0.8060(16) 0.4704(2) 0.4925(3) 0.106(4) Uani d . . D 1 . .
O O24W 0.084(3) 0.3474(5) 0.8292(7) 0.219(13) Uani d . . D 1 . .
O O25A -0.0874(6) 0.43476(15) 0.5993(2) 0.0439(16) Uani d . . . 1 . .
H H25E -0.097271 0.453848 0.595046 0.053000 Uiso calc U . R 1 . .
O O25B -0.1353(6) 0.45654(15) 0.3814(2) 0.0419(15) Uani d . . . 1 . .
H H25F -0.144465 0.474085 0.394361 0.050000 Uiso calc U . R 1 . .
O O25C 0.8035(7) 0.21664(15) 0.5381(3) 0.062(2) Uani d . . . 1 . .
H H25G 0.809579 0.197664 0.544226 0.075000 Uiso calc U . R 1 . .
O O25D 0.9287(6) 0.61162(12) -0.0134(2) 0.0350(14) Uani d . . . 1 . .
H H25H 0.935780 0.628993 -0.027138 0.042000 Uiso calc U . R 1 . .
O O25W 0.8190(12) 0.3726(3) 0.4816(5) 0.095(4) Uani d . . D 1 . .
O O27W 0.1614(8) 0.6463(2) 0.0769(4) 0.073(3) Uani d . . D 1 . .
O O28W 0.5760(10) 0.4336(3) 0.2529(3) 0.087(3) Uani d . . D 1 . .
O O81D 0.1888(7) 0.52756(17) 0.1421(2) 0.0550(19) Uani d . . . 1 . .
O O81E 0.1960(8) 0.55666(16) 0.0778(3) 0.0549(19) Uani d . . . 1 . .
O O81F 0.0952(7) 0.51312(18) 0.0737(3) 0.0546(19) Uani d . . . 1 . .
O O81K 0.4142(9) 0.3836(2) 0.4002(4) 0.091(3) Uani d . . . 1 . .
O O81L 0.4810(11) 0.4055(2) 0.4708(5) 0.105(4) Uani d . . . 1 . .
O O81M 0.5936(8) 0.3660(2) 0.4376(5) 0.093(4) Uani d . . . 1 . .
O O83K 0.0842(12) 0.3267(3) 0.4061(6) 0.123(4) Uani d . . . 1 . .
O O83L -0.0299(10) 0.3257(3) 0.4761(7) 0.147(6) Uani d . . . 1 . .
O O83M 0.0877(11) 0.2872(2) 0.4528(5) 0.107(4) Uani d . . . 1 . .
O O86K 0.304(3) 0.2639(7) 0.7210(8) 0.291(14) Uani d . . D 1 . .
O O86L 0.222(4) 0.2473(4) 0.6479(9) 0.290(16) Uani d . . D 1 . .
O O86M 0.110(2) 0.2845(6) 0.6887(17) 0.40(3) Uani d . . D 1 . .
O O88A 0.6298(11) 0.3338(2) 0.6734(4) 0.091(3) Uani d . . D 1 . .
H H88A 0.670916 0.344212 0.657048 0.137000 Uiso calc U . R 1 . .
Na Na1 0.2847(5) 0.54271(12) 0.21689(17) 0.0654(13) Uani d . . . 1 . .
Na Na2 0.0514(4) 0.50544(10) 0.19307(15) 0.0542(11) Uani d . . D 1 . .
Na Na4 0.0326(8) 0.19995(19) 0.4357(4) 0.137(3) Uani d . . D 1 . .
Na Na5 0.5598(12) 0.4594(2) 0.4891(3) 0.151(4) Uani d . . . 1 . .
Na Na6 0.6898(6) 0.17739(13) 0.3859(2) 0.0900(18) Uani d . . D 1 . .
Na Na7 0.1975(13) 0.6015(2) 0.1244(4) 0.078(3) Uani d . P D 0.5 . .
S S81A 0.4756(3) 0.38012(7) 0.44310(19) 0.0853(14) Uani d . . . 1 . .
S S81B 0.1915(2) 0.52894(6) 0.09412(8) 0.0424(6) Uani d . . . 1 . .
S S83A 0.0768(4) 0.31645(9) 0.4509(2) 0.0976(16) Uani d . . . 1 . .
S S86A 0.2370(9) 0.27250(15) 0.6778(3) 0.159(3) Uani d . . D 1 . .
Gd Gd1A 0.06424(4) 0.42210(2) 0.65174(2) 0.03300(14) Uani d . . D 1 . .
Gd Gd1B 0.01998(4) 0.45142(2) 0.32639(2) 0.03253(14) Uani d . . D 1 . .
Gd Gd1C 0.64973(5) 0.23037(2) 0.48641(2) 0.0538(2) Uani d . . D 1 . .
Gd Gd1D 0.77567(4) 0.60721(2) 0.04270(2) 0.02988(14) Uani d . . . 1 . .
O O83D 0.4906(14) 0.4698(3) 0.1801(4) 0.043(3) Uani d . P . 0.5 A 1
O O83E 0.5823(14) 0.4391(3) 0.1254(4) 0.044(3) Uani d . P . 0.5 A 1
O O83F 0.6919(13) 0.4802(3) 0.1477(4) 0.045(3) Uani d . P . 0.5 A 1
S S83B 0.5711(11) 0.4669(2) 0.1413(3) 0.0362(19) Uani d . P . 0.5 A 1
O O88 0.571(3) 0.4728(7) 0.1343(8) 0.042(7) Uani d . P D 0.5 A 2
H H88 0.558862 0.455874 0.133405 0.063000 Uiso calc U P R 0.5 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2A C3A . 1.44(2) ?
C2A N1A . 1.445(16) ?
C2A H2AA . 0.990000 ?
C2A H2AB . 0.990000 ?
C2B C3B . 1.41(2) ?
C2B N1B . 1.447(16) ?
C2B H2B . 0.950000 ?
C2C N1C . 1.503(16) ?
C2C C3C . 1.53(2) ?
C2C H2CA . 0.990000 ?
C2C H2CB . 0.990000 ?
C2D N1D . 1.495(12) ?
C2D C3D . 1.502(15) ?
C2D H2DA . 0.990000 ?
C2D H2DB . 0.990000 ?
C3A N4A . 1.587(17) ?
C3A H3AA . 0.990000 ?
C3A H3AB . 0.990000 ?
C3B N4B . 1.564(17) ?
C3B H3BA . 0.990000 ?
C3B H3BB . 0.990000 ?
C3C N4C . 1.482(19) ?
C3C H3CA . 0.990000 ?
C3C H3CB . 0.990000 ?
C3D N4D . 1.472(14) ?
C3D H3DA . 0.990000 ?
C3D H3DB . 0.990000 ?
C5A C6A . 1.450(18) ?
C5A N4A . 1.462(15) ?
C5A H5AA . 0.990000 ?
C5A H5AB . 0.990000 ?
C5B N4B . 1.450(15) ?
C5B C6B . 1.488(19) ?
C5B H5BA . 0.990000 ?
C5B H5BB . 0.990000 ?
C5C C6C . 1.46(2) ?
C5C N4C . 1.500(18) ?
C5C H5CA . 0.990000 ?
C5C H5CB . 0.990000 ?
C5D N4D . 1.480(14) ?
C5D C6D . 1.502(16) ?
C5D H5DA . 0.990000 ?
C5D H5DB . 0.990000 ?
C6A N7A . 1.566(16) ?
C6A H6AA . 0.990000 ?
C6A H6AB . 0.990000 ?
C6B N7B . 1.562(16) ?
C6B H6BA . 0.990000 ?
C6B H6BB . 0.990000 ?
C6C N7C . 1.462(16) ?
C6C H6CA . 0.990000 ?
C6C H6CB . 0.990000 ?
C6D N7D . 1.498(13) ?
C6D H6DA . 0.990000 ?
C6D H6DB . 0.990000 ?
C8A N7A . 1.427(16) ?
C8A C9A . 1.476(19) ?
C8A H8A . 0.950000 ?
C8B N7B . 1.438(16) ?
C8B C9B . 1.506(18) ?
C8B H8BA . 0.990000 ?
C8B H8BB . 0.990000 ?
C8C N7C . 1.50(2) ?
C8C C9C . 1.60(3) ?
C8C H8CA . 0.990000 ?
C8C H8CB . 0.990000 ?
C8D N7D . 1.481(13) ?
C8D C9D . 1.501(14) ?
C8D H8DA . 0.990000 ?
C8D H8DB . 0.990000 ?
C9A N10A . 1.567(17) ?
C9A H9AA . 0.990000 ?
C9A H9AB . 0.990000 ?
C9B N10B . 1.508(16) ?
C9B H9BA . 0.990000 ?
C9B H9BB . 0.990000 ?
C9C N10C . 1.469(18) ?
C9C H9CA . 0.990000 ?
C9C H9CB . 0.990000 ?
C9D N10D . 1.477(12) ?
C9D H9DA . 0.990000 ?
C9D H9DB . 0.990000 ?
C11A N10A . 1.434(16) ?
C11A C12A . 1.466(19) ?
C11A H11A . 0.990000 ?
C11A H11B . 0.990000 ?
C11B C12B . 1.462(19) ?
C11B N10B . 1.518(16) ?
C11B H11C . 0.990000 ?
C11B H11D . 0.990000 ?
C11C C12C . 1.473(19) ?
C11C N10C . 1.52(2) ?
C11C H11E . 0.990000 ?
C11C H11F . 0.990000 ?
C11D N10D . 1.495(12) ?
C11D C12D . 1.496(15) ?
C11D H11G . 0.990000 ?
C11D H11H . 0.990000 ?
C12A N1A . 1.558(18) ?
C12A H12A . 0.990000 ?
C12A H12B . 0.990000 ?
C12B N1B . 1.531(17) ?
C12B H12C . 0.990000 ?
C12B H12D . 0.990000 ?
C12C N1C . 1.469(16) ?
C12C H12E . 0.990000 ?
C12C H12F . 0.990000 ?
C12D N1D . 1.497(13) ?
C12D H12G . 0.990000 ?
C12D H12H . 0.990000 ?
C13A N1A . 1.498(15) ?
C13A C14A . 1.519(16) ?
C13A H13A . 0.990000 ?
C13A H13B . 0.990000 ?
C13B N1B . 1.457(15) ?
C13B C14B . 1.524(16) ?
C13B H13C . 0.990000 ?
C13B H13D . 0.990000 ?
C13C N1C . 1.464(17) ?
C13C C14C . 1.539(15) ?
C13C H13E . 0.990000 ?
C13C H13F . 0.990000 ?
C13D N1D . 1.484(13) ?
C13D C14D . 1.516(15) ?
C13D H13G . 0.990000 ?
C13D H13H . 0.990000 ?
C14A O12A . 1.243(13) ?
C14A O11A . 1.266(13) ?
C14B O12B . 1.226(13) ?
C14B O11B . 1.269(13) ?
C14C O11C . 1.257(14) ?
C14C O12C . 1.258(13) ?
C14D O12D . 1.243(13) ?
C14D O11D . 1.270(12) ?
C14D Na7 1_655 3.110(18) ?
C15A N4A . 1.460(14) ?
C15A C16A . 1.509(14) ?
C15A H15A . 0.990000 ?
C15A H15B . 0.990000 ?
C15B N4B . 1.510(16) ?
C15B C16B . 1.529(15) ?
C15B H15C . 0.990000 ?
C15B H15D . 0.990000 ?
C15C N4C . 1.483(17) ?
C15C C16C . 1.52(2) ?
C15C H15E . 0.990000 ?
C15C H15F . 0.990000 ?
C15D N4D . 1.469(14) ?
C15D C16D . 1.484(17) ?
C15D H15G . 0.990000 ?
C15D H15H . 0.990000 ?
C16A O14A . 1.233(13) ?
C16A O13A . 1.254(12) ?
C16B O14B . 1.243(13) ?
C16B O13B . 1.273(12) ?
C16B Na2 . 2.812(12) ?
C16C O14C . 1.208(19) ?
C16C O13C . 1.265(16) ?
C16C Na6 . 3.084(15) ?
C16D O14D . 1.242(14) ?
C16D O13D . 1.267(14) ?
C16D Na6 2_655 3.071(13) ?
C17A C18A . 1.496(14) ?
C17A N7A . 1.497(14) ?
C17A H17A . 0.990000 ?
C17A H17B . 0.990000 ?
C17B N7B . 1.468(15) ?
C17B C18B . 1.513(15) ?
C17B H17C . 0.990000 ?
C17B H17D . 0.990000 ?
C17D N7D . 1.471(13) ?
C17D C18D . 1.507(15) ?
C17D H17E . 0.990000 ?
C17D H17F . 0.990000 ?
C18A O16A . 1.252(12) ?
C18A O15A . 1.259(11) ?
C18B O16B . 1.251(13) ?
C18B O15B . 1.253(12) ?
C18C N7C . 1.39(2) ?
C18C C19C . 1.509(18) ?
C18C H18A . 0.990000 ?
C18C H18B . 0.990000 ?
C18D O16D . 1.248(12) ?
C18D O15D . 1.300(13) ?
C19C O16C . 1.251(19) ?
C19C O15C . 1.260(18) ?
C24A N10A . 1.504(15) ?
C24A C25A . 1.506(16) ?
C24A H24A . 0.990000 ?
C24A H24B . 0.990000 ?
C24B N10B . 1.494(15) ?
C24B C25B . 1.496(16) ?
C24B H24C . 0.990000 ?
C24B H24D . 0.990000 ?
C24C N10C . 1.510(16) ?
C24C C25C . 1.514(18) ?
C24C H24E . 0.990000 ?
C24C H24F . 0.990000 ?
C24D N10D . 1.470(12) ?
C24D C25D . 1.528(13) ?
C24D H24G . 0.990000 ?
C24D H24H . 0.990000 ?
C25A O25A . 1.429(12) ?
C25A C26A . 1.538(16) ?
C25A H25A . 1.000000 ?
C25B O25B . 1.429(12) ?
C25B C26B . 1.498(16) ?
C25B H25B . 1.000000 ?
C25C O25C . 1.416(14) ?
C25C C26C . 1.512(18) ?
C25C H25C . 1.000000 ?
C25D O25D . 1.446(10) ?
C25D C26D . 1.488(13) ?
C25D H25D . 1.000000 ?
C26A H26A . 0.980000 ?
C26A H26B . 0.980000 ?
C26A H26C . 0.980000 ?
C26B H26D . 0.980000 ?
C26B H26E . 0.980000 ?
C26B H26F . 0.980000 ?
C26C H26G . 0.980000 ?
C26C H26H . 0.980000 ?
C26C H26I . 0.980000 ?
C26D H26J . 0.980000 ?
C26D H26K . 0.980000 ?
C26D H26L . 0.980000 ?
C40 N43 . 1.29(3) ?
C40 N42 . 1.30(4) ?
C40 N41 . 1.47(4) ?
C81A C82A . 1.32(2) ?
C81A C91A . 1.35(2) ?
C81A S81A . 1.810(14) ?
C81B C82B . 1.381(13) ?
C81B C94B . 1.406(12) ?
C81B S81B . 1.767(9) ?
C82A C83A . 1.388(18) ?
C82A H82A . 0.950000 ?
C82B C83B . 1.395(13) ?
C82B H82B . 0.950000 ?
C83A C93A . 1.40(2) ?
C83A S83A . 1.746(15) ?
C83B C95B . 1.412(12) ?
C83B O88 . 1.447(10) ?
C83B S83B . 1.744(11) ?
C84A C85A . 1.33(2) ?
C84A C93A . 1.433(18) ?
C84A H84A . 0.950000 ?
C85A C94A . 1.42(2) ?
C85A H85A . 0.950000 ?
C86A C87A . 1.37(3) ?
C86A C94A . 1.38(2) ?
C86A S86A . 1.66(2) ?
C87A C88A . 1.51(3) ?
C88A C96A . 1.47(2) ?
C88A O88A . 1.481(9) ?
C88B C89B . 1.338(13) ?
C88B C95B 3_665 1.416(12) ?
C88B H88B . 0.950000 ?
C89A C90A . 1.36(2) ?
C89A C96A . 1.44(2) ?
C89A H89A . 0.950000 ?
C89B C94B . 1.416(12) ?
C89B H89B . 0.950000 ?
C90A C91A . 1.40(2) ?
C90A H90A . 0.950000 ?
C91A C92A . 1.442(17) ?
C92A C93A . 1.407(19) ?
C92A C95A . 1.44(2) ?
C92B C95B . 1.431(12) ?
C92B C92B 3_665 1.431(17) ?
C92B C94B . 1.434(12) ?
C94A C95A . 1.447(19) ?
C95A C96A . 1.42(2) ?
N1A Gd1A . 2.603(10) ?
N1B Gd1B . 2.646(9) ?
N1C Gd1C . 2.693(11) ?
N1D Gd1D . 2.619(8) ?
N4A Gd1A . 2.678(8) ?
N4B Gd1B . 2.628(10) ?
N4C Gd1C . 2.662(10) ?
N4D Gd1D . 2.682(8) ?
N7A Gd1A . 2.683(9) ?
N7B Gd1B . 2.680(9) ?
N7C Gd1C . 2.643(10) ?
N7D Gd1D . 2.677(8) ?
N10A Gd1A . 2.654(9) ?
N10B Gd1B . 2.649(9) ?
N10C Gd1C . 2.622(12) ?
N10D Gd1D . 2.649(8) ?
N41 H41A . 0.880000 ?
N41 H41B . 0.880000 ?
N42 H42A . 0.880000 ?
N42 H42B . 0.880000 ?
N43 H43A . 0.880000 ?
N43 H43B . 0.880000 ?
O1W Gd1A . 2.487(7) ?
O1W H1WA . 0.8600(11) ?
O1W H1WB . 0.8600(11) ?
O2W Gd1B . 2.518(6) ?
O2W H2WA . 0.8600(10) ?
O2W H2WB . 0.8600(11) ?
O3W Na6 . 2.386(12) ?
O3W Gd1C . 2.556(7) ?
O3W Na4 1_655 2.802(11) ?
O3W H3WA . 0.8614(10) ?
O3W H3WB . 0.8614(10) ?
O4W Na6 2_655 2.473(10) ?
O4W Gd1D . 2.525(6) ?
O4W H4WA . 0.8600(11) ?
O4W H4WB . 0.8600(11) ?
O11A Gd1A . 2.360(7) ?
O11B Gd1B . 2.341(7) ?
O11C Gd1C . 2.387(7) ?
O11D Gd1D . 2.340(6) ?
O11D Na7 1_655 3.007(16) ?
O11W Na2 . 2.365(10) ?
O11W H11I . 0.950000 ?
O11W H11J . 0.950000 ?
O12D Na7 1_655 2.604(15) ?
O12W Na4 . 2.671(18) ?
O12W H12X . 0.870(10) ?
O12W H12Y . 0.870(10) ?
O13A Gd1A . 2.349(7) ?
O13B Gd1B . 2.355(7) ?
O13B Na2 . 2.664(8) ?
O13C Gd1C . 2.354(10) ?
O13C Na6 . 2.504(11) ?
O13D Gd1D . 2.365(7) ?
O13D Na6 2_655 2.555(9) ?
O13W Na1 . 2.347(13) ?
O13W H13I . 0.950000 ?
O13W H13J . 0.950000 ?
O14B Na1 . 2.315(10) ?
O14B Na2 . 2.332(10) ?
O14D Na4 2 2.952(17) ?
O14D Na6 2_655 2.996(12) ?
O14W Na2 . 2.376(9) ?
O14W Na1 . 2.496(10) ?
O15A Gd1A . 2.381(7) ?
O15B Gd1B . 2.396(7) ?
O15C Gd1C . 2.356(8) ?
O15D Gd1D . 2.382(7) ?
O15W Na1 . 2.430(10) ?
O15W H15I . 0.950000 ?
O15W H15J . 0.950000 ?
O16W Na1 . 2.399(14) ?
O16W Na7 . 2.709(19) ?
O16W H16A . 0.950000 ?
O16W H16B . 0.950000 ?
O17W H17X . 0.869(10) ?
O17W H17Y . 0.870(10) ?
O18W Na5 3_666 2.843(15) ?
O18W Na5 . 2.882(16) ?
O18W H18X . 0.869(10) ?
O18W H18Y . 0.871(10) ?
O19W Na2 . 2.291(10) ?
O19W H19X . 0.870(10) ?
O19W H19Y . 0.871(10) ?
O20W H20X . 0.869(10) ?
O20W H20Y . 0.869(10) ?
O21W H21X . 0.8700(12) ?
O21W H21Y . 0.8700(11) ?
O22W Na4 . 2.943(15) ?
O22W H22X . 0.8700(11) ?
O22W H22Y . 0.8700(11) ?
O23W Na5 . 2.75(2) ?
O23W H23X . 0.872(10) ?
O23W H23Y . 0.874(10) ?
O24W Na6 4_566 2.40(2) ?
O24W H24X . 0.871(10) ?
O24W H24Y . 0.872(10) ?
O25A Gd1A . 2.377(7) ?
O25A H25E . 0.950000 ?
O25B Gd1B . 2.390(7) ?
O25B H25F . 0.950000 ?
O25C Gd1C . 2.393(9) ?
O25C H25G . 0.950000 ?
O25D Gd1D . 2.393(6) ?
O25D H25H . 0.950000 ?
O25W H25X . 0.872(10) ?
O25W H25Y . 0.871(10) ?
O27W Na7 . 2.653(15) ?
O27W H27X . 0.869(10) ?
O27W H27Y . 0.870(10) ?
O28W H28X . 0.873(10) ?
O28W H28Y . 0.871(10) ?
O81D S81B . 1.451(8) ?
O81D Na2 . 2.411(9) ?
O81D Na1 . 2.600(10) ?
O81E S81B . 1.446(8) ?
O81E Na7 . 2.608(14) ?
O81F S81B . 1.446(9) ?
O81K S81A . 1.470(13) ?
O81L S81A . 1.501(14) ?
O81L Na5 . 2.831(15) ?
O81M S81A . 1.473(10) ?
O83K S83A . 1.445(17) ?
O83L S83A . 1.465(16) ?
O83M S83A . 1.438(12) ?
O86K S86A . 1.556(17) ?
O86L S86A . 1.541(16) ?
O86M S86A . 1.539(16) ?
O88A H88A . 0.840000 ?
Na1 Na2 . 3.219(7) ?
Na1 Na7 . 4.126(12) ?
Na2 H19X . 2.401(10) ?
Na4 Na6 1_455 4.188(12) ?
Na4 H12X . 2.29(19) ?
Na4 H22X . 2.401(10) ?
Na4 H22Y . 2.401(10) ?
Na5 H18Y . 2.36(14) ?
Na6 Gd1C . 4.020(7) ?
Na6 Gd1D 2_645 4.077(7) ?
Na6 H3WA . 2.412(10) ?
Na6 H3WB . 2.412(10) ?
Na7 H27X . 2.398(10) ?
Na7 H27Y . 2.399(10) ?
Gd1D H4WA . 1.68(2) ?
O83D S83B . 1.475(19) ?
O83E S83B . 1.447(19) ?
O83F S83B . 1.49(2) ?
O88 H88 . 0.840000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3A C2A N1A . . 109.0(12) ?
C3A C2A H2AA . . 109.900000 ?
N1A C2A H2AA . . 109.900000 ?
C3A C2A H2AB . . 109.900000 ?
N1A C2A H2AB . . 109.900000 ?
H2AA C2A H2AB . . 108.300000 ?
C3B C2B N1B . . 111.0(12) ?
C3B C2B H2B . . 124.500000 ?
N1B C2B H2B . . 124.500000 ?
N1C C2C C3C . . 113.3(10) ?
N1C C2C H2CA . . 108.900000 ?
C3C C2C H2CA . . 108.900000 ?
N1C C2C H2CB . . 108.900000 ?
C3C C2C H2CB . . 108.900000 ?
H2CA C2C H2CB . . 107.700000 ?
N1D C2D C3D . . 110.2(8) ?
N1D C2D H2DA . . 109.600000 ?
C3D C2D H2DA . . 109.600000 ?
N1D C2D H2DB . . 109.600000 ?
C3D C2D H2DB . . 109.600000 ?
H2DA C2D H2DB . . 108.100000 ?
C2A C3A N4A . . 112.7(11) ?
C2A C3A H3AA . . 109.100000 ?
N4A C3A H3AA . . 109.100000 ?
C2A C3A H3AB . . 109.100000 ?
N4A C3A H3AB . . 109.100000 ?
H3AA C3A H3AB . . 107.800000 ?
C2B C3B N4B . . 110.3(11) ?
C2B C3B H3BA . . 109.600000 ?
N4B C3B H3BA . . 109.600000 ?
C2B C3B H3BB . . 109.600000 ?
N4B C3B H3BB . . 109.600000 ?
H3BA C3B H3BB . . 108.100000 ?
N4C C3C C2C . . 109.6(10) ?
N4C C3C H3CA . . 109.700000 ?
C2C C3C H3CA . . 109.700000 ?
N4C C3C H3CB . . 109.700000 ?
C2C C3C H3CB . . 109.700000 ?
H3CA C3C H3CB . . 108.200000 ?
N4D C3D C2D . . 113.5(9) ?
N4D C3D H3DA . . 108.900000 ?
C2D C3D H3DA . . 108.900000 ?
N4D C3D H3DB . . 108.900000 ?
C2D C3D H3DB . . 108.900000 ?
H3DA C3D H3DB . . 107.700000 ?
C6A C5A N4A . . 109.8(10) ?
C6A C5A H5AA . . 109.700000 ?
N4A C5A H5AA . . 109.700000 ?
C6A C5A H5AB . . 109.700000 ?
N4A C5A H5AB . . 109.700000 ?
H5AA C5A H5AB . . 108.200000 ?
N4B C5B C6B . . 107.4(10) ?
N4B C5B H5BA . . 110.200000 ?
C6B C5B H5BA . . 110.200000 ?
N4B C5B H5BB . . 110.200000 ?
C6B C5B H5BB . . 110.200000 ?
H5BA C5B H5BB . . 108.500000 ?
C6C C5C N4C . . 111.4(15) ?
C6C C5C H5CA . . 109.400000 ?
N4C C5C H5CA . . 109.400000 ?
C6C C5C H5CB . . 109.400000 ?
N4C C5C H5CB . . 109.400000 ?
H5CA C5C H5CB . . 108.000000 ?
N4D C5D C6D . . 111.5(8) ?
N4D C5D H5DA . . 109.300000 ?
C6D C5D H5DA . . 109.300000 ?
N4D C5D H5DB . . 109.300000 ?
C6D C5D H5DB . . 109.300000 ?
H5DA C5D H5DB . . 108.000000 ?
C5A C6A N7A . . 110.5(10) ?
C5A C6A H6AA . . 109.600000 ?
N7A C6A H6AA . . 109.600000 ?
C5A C6A H6AB . . 109.600000 ?
N7A C6A H6AB . . 109.600000 ?
H6AA C6A H6AB . . 108.100000 ?
C5B C6B N7B . . 112.3(10) ?
C5B C6B H6BA . . 109.100000 ?
N7B C6B H6BA . . 109.100000 ?
C5B C6B H6BB . . 109.100000 ?
N7B C6B H6BB . . 109.100000 ?
H6BA C6B H6BB . . 107.900000 ?
C5C C6C N7C . . 111.9(12) ?
C5C C6C H6CA . . 109.200000 ?
N7C C6C H6CA . . 109.200000 ?
C5C C6C H6CB . . 109.200000 ?
N7C C6C H6CB . . 109.200000 ?
H6CA C6C H6CB . . 107.900000 ?
N7D C6D C5D . . 111.0(8) ?
N7D C6D H6DA . . 109.400000 ?
C5D C6D H6DA . . 109.400000 ?
N7D C6D H6DB . . 109.400000 ?
C5D C6D H6DB . . 109.400000 ?
H6DA C6D H6DB . . 108.000000 ?
N7A C8A C9A . . 110.4(10) ?
N7A C8A H8A . . 124.800000 ?
C9A C8A H8A . . 124.800000 ?
N7B C8B C9B . . 110.5(10) ?
N7B C8B H8BA . . 109.500000 ?
C9B C8B H8BA . . 109.500000 ?
N7B C8B H8BB . . 109.500000 ?
C9B C8B H8BB . . 109.500000 ?
H8BA C8B H8BB . . 108.100000 ?
N7C C8C C9C . . 112.6(12) ?
N7C C8C H8CA . . 109.100000 ?
C9C C8C H8CA . . 109.100000 ?
N7C C8C H8CB . . 109.100000 ?
C9C C8C H8CB . . 109.100000 ?
H8CA C8C H8CB . . 107.800000 ?
N7D C8D C9D . . 112.1(8) ?
N7D C8D H8DA . . 109.200000 ?
C9D C8D H8DA . . 109.200000 ?
N7D C8D H8DB . . 109.200000 ?
C9D C8D H8DB . . 109.200000 ?
H8DA C8D H8DB . . 107.900000 ?
C8A C9A N10A . . 110.7(10) ?
C8A C9A H9AA . . 109.500000 ?
N10A C9A H9AA . . 109.500000 ?
C8A C9A H9AB . . 109.500000 ?
N10A C9A H9AB . . 109.500000 ?
H9AA C9A H9AB . . 108.100000 ?
C8B C9B N10B . . 113.0(9) ?
C8B C9B H9BA . . 109.000000 ?
N10B C9B H9BA . . 109.000000 ?
C8B C9B H9BB . . 109.000000 ?
N10B C9B H9BB . . 109.000000 ?
H9BA C9B H9BB . . 107.800000 ?
N10C C9C C8C . . 110.8(13) ?
N10C C9C H9CA . . 109.500000 ?
C8C C9C H9CA . . 109.500000 ?
N10C C9C H9CB . . 109.500000 ?
C8C C9C H9CB . . 109.500000 ?
H9CA C9C H9CB . . 108.100000 ?
N10D C9D C8D . . 112.4(8) ?
N10D C9D H9DA . . 109.100000 ?
C8D C9D H9DA . . 109.100000 ?
N10D C9D H9DB . . 109.100000 ?
C8D C9D H9DB . . 109.100000 ?
H9DA C9D H9DB . . 107.900000 ?
N10A C11A C12A . . 111.7(11) ?
N10A C11A H11A . . 109.300000 ?
C12A C11A H11A . . 109.300000 ?
N10A C11A H11B . . 109.300000 ?
C12A C11A H11B . . 109.300000 ?
H11A C11A H11B . . 107.900000 ?
C12B C11B N10B . . 109.2(10) ?
C12B C11B H11C . . 109.800000 ?
N10B C11B H11C . . 109.800000 ?
C12B C11B H11D . . 109.800000 ?
N10B C11B H11D . . 109.800000 ?
H11C C11B H11D . . 108.300000 ?
C12C C11C N10C . . 113.7(15) ?
C12C C11C H11E . . 108.800000 ?
N10C C11C H11E . . 108.800000 ?
C12C C11C H11F . . 108.800000 ?
N10C C11C H11F . . 108.800000 ?
H11E C11C H11F . . 107.700000 ?
N10D C11D C12D . . 112.6(8) ?
N10D C11D H11G . . 109.100000 ?
C12D C11D H11G . . 109.100000 ?
N10D C11D H11H . . 109.100000 ?
C12D C11D H11H . . 109.100000 ?
H11G C11D H11H . . 107.800000 ?
C11A C12A N1A . . 113.1(10) ?
C11A C12A H12A . . 109.000000 ?
N1A C12A H12A . . 109.000000 ?
C11A C12A H12B . . 109.000000 ?
N1A C12A H12B . . 109.000000 ?
H12A C12A H12B . . 107.800000 ?
C11B C12B N1B . . 114.2(11) ?
C11B C12B H12C . . 108.700000 ?
N1B C12B H12C . . 108.700000 ?
C11B C12B H12D . . 108.700000 ?
N1B C12B H12D . . 108.700000 ?
H12C C12B H12D . . 107.600000 ?
N1C C12C C11C . . 112.6(11) ?
N1C C12C H12E . . 109.100000 ?
C11C C12C H12E . . 109.100000 ?
N1C C12C H12F . . 109.100000 ?
C11C C12C H12F . . 109.100000 ?
H12E C12C H12F . . 107.800000 ?
C11D C12D N1D . . 112.8(8) ?
C11D C12D H12G . . 109.000000 ?
N1D C12D H12G . . 109.000000 ?
C11D C12D H12H . . 109.000000 ?
N1D C12D H12H . . 109.000000 ?
H12G C12D H12H . . 107.800000 ?
N1A C13A C14A . . 109.6(10) ?
N1A C13A H13A . . 109.700000 ?
C14A C13A H13A . . 109.700000 ?
N1A C13A H13B . . 109.700000 ?
C14A C13A H13B . . 109.700000 ?
H13A C13A H13B . . 108.200000 ?
N1B C13B C14B . . 110.9(9) ?
N1B C13B H13C . . 109.500000 ?
C14B C13B H13C . . 109.500000 ?
N1B C13B H13D . . 109.500000 ?
C14B C13B H13D . . 109.500000 ?
H13C C13B H13D . . 108.100000 ?
N1C C13C C14C . . 110.8(11) ?
N1C C13C H13E . . 109.500000 ?
C14C C13C H13E . . 109.500000 ?
N1C C13C H13F . . 109.500000 ?
C14C C13C H13F . . 109.500000 ?
H13E C13C H13F . . 108.100000 ?
N1D C13D C14D . . 110.6(8) ?
N1D C13D H13G . . 109.500000 ?
C14D C13D H13G . . 109.500000 ?
N1D C13D H13H . . 109.500000 ?
C14D C13D H13H . . 109.500000 ?
H13G C13D H13H . . 108.100000 ?
O12A C14A O11A . . 125.6(11) ?
O12A C14A C13A . . 117.5(10) ?
O11A C14A C13A . . 116.9(9) ?
O12B C14B O11B . . 124.5(11) ?
O12B C14B C13B . . 118.8(11) ?
O11B C14B C13B . . 116.7(9) ?
O11C C14C O12C . . 124.9(10) ?
O11C C14C C13C . . 116.7(10) ?
O12C C14C C13C . . 118.4(11) ?
O12D C14D O11D . . 123.8(10) ?
O12D C14D C13D . . 118.2(10) ?
O11D C14D C13D . . 117.9(9) ?
O12D C14D Na7 . 1_655 55.0(6) ?
O11D C14D Na7 . 1_655 73.5(6) ?
C13D C14D Na7 . 1_655 158.5(8) ?
N4A C15A C16A . . 111.4(9) ?
N4A C15A H15A . . 109.400000 ?
C16A C15A H15A . . 109.400000 ?
N4A C15A H15B . . 109.400000 ?
C16A C15A H15B . . 109.400000 ?
H15A C15A H15B . . 108.000000 ?
N4B C15B C16B . . 107.7(9) ?
N4B C15B H15C . . 110.200000 ?
C16B C15B H15C . . 110.200000 ?
N4B C15B H15D . . 110.200000 ?
C16B C15B H15D . . 110.200000 ?
H15C C15B H15D . . 108.500000 ?
N4C C15C C16C . . 109.3(11) ?
N4C C15C H15E . . 109.800000 ?
C16C C15C H15E . . 109.800000 ?
N4C C15C H15F . . 109.800000 ?
C16C C15C H15F . . 109.800000 ?
H15E C15C H15F . . 108.300000 ?
N4D C15D C16D . . 112.2(9) ?
N4D C15D H15G . . 109.200000 ?
C16D C15D H15G . . 109.200000 ?
N4D C15D H15H . . 109.200000 ?
C16D C15D H15H . . 109.200000 ?
H15G C15D H15H . . 107.900000 ?
O14A C16A O13A . . 123.9(10) ?
O14A C16A C15A . . 118.4(9) ?
O13A C16A C15A . . 117.7(9) ?
O14B C16B O13B . . 125.1(10) ?
O14B C16B C15B . . 118.0(9) ?
O13B C16B C15B . . 116.9(9) ?
O14B C16B Na2 . . 55.0(6) ?
O13B C16B Na2 . . 70.2(6) ?
C15B C16B Na2 . . 172.8(8) ?
O14C C16C O13C . . 124.1(15) ?
O14C C16C C15C . . 118.1(13) ?
O13C C16C C15C . . 117.6(14) ?
O14C C16C Na6 . . 78.5(9) ?
O13C C16C Na6 . . 51.7(7) ?
C15C C16C Na6 . . 146.2(10) ?
O14D C16D O13D . . 123.9(12) ?
O14D C16D C15D . . 118.6(11) ?
O13D C16D C15D . . 117.5(10) ?
O14D C16D Na6 . 2_655 74.8(7) ?
O13D C16D Na6 . 2_655 54.6(6) ?
C15D C16D Na6 . 2_655 151.7(8) ?
C18A C17A N7A . . 110.8(8) ?
C18A C17A H17A . . 109.500000 ?
N7A C17A H17A . . 109.500000 ?
C18A C17A H17B . . 109.500000 ?
N7A C17A H17B . . 109.500000 ?
H17A C17A H17B . . 108.100000 ?
N7B C17B C18B . . 110.6(9) ?
N7B C17B H17C . . 109.500000 ?
C18B C17B H17C . . 109.500000 ?
N7B C17B H17D . . 109.500000 ?
C18B C17B H17D . . 109.500000 ?
H17C C17B H17D . . 108.100000 ?
N7D C17D C18D . . 110.9(9) ?
N7D C17D H17E . . 109.500000 ?
C18D C17D H17E . . 109.500000 ?
N7D C17D H17F . . 109.500000 ?
C18D C17D H17F . . 109.500000 ?
H17E C17D H17F . . 108.000000 ?
O16A C18A O15A . . 124.9(10) ?
O16A C18A C17A . . 117.6(9) ?
O15A C18A C17A . . 117.5(9) ?
O16B C18B O15B . . 125.9(10) ?
O16B C18B C17B . . 116.8(9) ?
O15B C18B C17B . . 117.2(9) ?
N7C C18C C19C . . 114.5(14) ?
N7C C18C H18A . . 108.600000 ?
C19C C18C H18A . . 108.600000 ?
N7C C18C H18B . . 108.600000 ?
C19C C18C H18B . . 108.600000 ?
H18A C18C H18B . . 107.600000 ?
O16D C18D O15D . . 123.5(10) ?
O16D C18D C17D . . 120.0(10) ?
O15D C18D C17D . . 116.4(8) ?
O16C C19C O15C . . 124.9(13) ?
O16C C19C C18C . . 119.6(15) ?
O15C C19C C18C . . 115.4(14) ?
N10A C24A C25A . . 110.9(10) ?
N10A C24A H24A . . 109.500000 ?
C25A C24A H24A . . 109.500000 ?
N10A C24A H24B . . 109.500000 ?
C25A C24A H24B . . 109.500000 ?
H24A C24A H24B . . 108.000000 ?
N10B C24B C25B . . 111.7(9) ?
N10B C24B H24C . . 109.300000 ?
C25B C24B H24C . . 109.300000 ?
N10B C24B H24D . . 109.300000 ?
C25B C24B H24D . . 109.300000 ?
H24C C24B H24D . . 107.900000 ?
N10C C24C C25C . . 110.3(10) ?
N10C C24C H24E . . 109.600000 ?
C25C C24C H24E . . 109.600000 ?
N10C C24C H24F . . 109.600000 ?
C25C C24C H24F . . 109.600000 ?
H24E C24C H24F . . 108.100000 ?
N10D C24D C25D . . 112.1(8) ?
N10D C24D H24G . . 109.200000 ?
C25D C24D H24G . . 109.200000 ?
N10D C24D H24H . . 109.200000 ?
C25D C24D H24H . . 109.200000 ?
H24G C24D H24H . . 107.900000 ?
O25A C25A C24A . . 105.1(9) ?
O25A C25A C26A . . 110.6(9) ?
C24A C25A C26A . . 111.0(10) ?
O25A C25A H25A . . 110.000000 ?
C24A C25A H25A . . 110.000000 ?
C26A C25A H25A . . 110.000000 ?
O25B C25B C24B . . 107.5(8) ?
O25B C25B C26B . . 110.8(9) ?
C24B C25B C26B . . 111.6(10) ?
O25B C25B H25B . . 108.900000 ?
C24B C25B H25B . . 108.900000 ?
C26B C25B H25B . . 108.900000 ?
O25C C25C C26C . . 110.6(11) ?
O25C C25C C24C . . 108.1(12) ?
C26C C25C C24C . . 110.6(12) ?
O25C C25C H25C . . 109.200000 ?
C26C C25C H25C . . 109.200000 ?
C24C C25C H25C . . 109.200000 ?
O25D C25D C26D . . 111.4(8) ?
O25D C25D C24D . . 105.8(7) ?
C26D C25D C24D . . 111.6(8) ?
O25D C25D H25D . . 109.300000 ?
C26D C25D H25D . . 109.300000 ?
C24D C25D H25D . . 109.300000 ?
C25A C26A H26A . . 109.500000 ?
C25A C26A H26B . . 109.500000 ?
H26A C26A H26B . . 109.500000 ?
C25A C26A H26C . . 109.500000 ?
H26A C26A H26C . . 109.500000 ?
H26B C26A H26C . . 109.500000 ?
C25B C26B H26D . . 109.500000 ?
C25B C26B H26E . . 109.500000 ?
H26D C26B H26E . . 109.500000 ?
C25B C26B H26F . . 109.500000 ?
H26D C26B H26F . . 109.500000 ?
H26E C26B H26F . . 109.500000 ?
C25C C26C H26G . . 109.500000 ?
C25C C26C H26H . . 109.500000 ?
H26G C26C H26H . . 109.500000 ?
C25C C26C H26I . . 109.500000 ?
H26G C26C H26I . . 109.500000 ?
H26H C26C H26I . . 109.500000 ?
C25D C26D H26J . . 109.500000 ?
C25D C26D H26K . . 109.500000 ?
H26J C26D H26K . . 109.500000 ?
C25D C26D H26L . . 109.500000 ?
H26J C26D H26L . . 109.500000 ?
H26K C26D H26L . . 109.500000 ?
N43 C40 N42 . . 122.(3) ?
N43 C40 N41 . . 117.(3) ?
N42 C40 N41 . . 121.(3) ?
C82A C81A C91A . . 121.2(13) ?
C82A C81A S81A . . 117.7(13) ?
C91A C81A S81A . . 121.1(11) ?
C82B C81B C94B . . 122.7(8) ?
C82B C81B S81B . . 117.0(7) ?
C94B C81B S81B . . 120.3(7) ?
C81A C82A C83A . . 122.4(16) ?
C81A C82A H82A . . 118.800000 ?
C83A C82A H82A . . 118.800000 ?
C81B C82B C83B . . 119.9(8) ?
C81B C82B H82B . . 120.000000 ?
C83B C82B H82B . . 120.000000 ?
C82A C83A C93A . . 120.5(14) ?
C82A C83A S83A . . 119.6(14) ?
C93A C83A S83A . . 119.9(10) ?
C82B C83B C95B . . 121.0(8) ?
C82B C83B O88 . . 118.5(15) ?
C95B C83B O88 . . 120.5(15) ?
C82B C83B S83B . . 116.5(8) ?
C95B C83B S83B . . 122.3(8) ?
C85A C84A C93A . . 121.4(15) ?
C85A C84A H84A . . 119.300000 ?
C93A C84A H84A . . 119.300000 ?
C84A C85A C94A . . 122.9(14) ?
C84A C85A H85A . . 118.500000 ?
C94A C85A H85A . . 118.500000 ?
C87A C86A C94A . . 119.1(17) ?
C87A C86A S86A . . 121.3(17) ?
C94A C86A S86A . . 119.6(16) ?
C86A C87A C88A . . 128.4(18) ?
C96A C88A O88A . . 128.8(15) ?
C96A C88A C87A . . 108.9(13) ?
O88A C88A C87A . . 122.2(16) ?
C89B C88B C95B . 3_665 122.5(8) ?
C89B C88B H88B . . 118.700000 ?
C95B C88B H88B 3_665 . 118.700000 ?
C90A C89A C96A . . 122.3(14) ?
C90A C89A H89A . . 118.900000 ?
C96A C89A H89A . . 118.900000 ?
C88B C89B C94B . . 121.7(8) ?
C88B C89B H89B . . 119.200000 ?
C94B C89B H89B . . 119.200000 ?
C89A C90A C91A . . 121.9(13) ?
C89A C90A H90A . . 119.100000 ?
C91A C90A H90A . . 119.100000 ?
C81A C91A C90A . . 123.6(13) ?
C81A C91A C92A . . 118.8(13) ?
C90A C91A C92A . . 117.6(15) ?
C93A C92A C91A . . 120.5(15) ?
C93A C92A C95A . . 117.7(12) ?
C91A C92A C95A . . 121.8(13) ?
C95B C92B C92B . 3_665 119.1(10) ?
C95B C92B C94B . . 120.9(8) ?
C92B C92B C94B 3_665 . 120.0(9) ?
C83A C93A C92A . . 116.6(12) ?
C83A C93A C84A . . 123.4(14) ?
C92A C93A C84A . . 120.1(15) ?
C86A C94A C85A . . 124.0(15) ?
C86A C94A C95A . . 119.2(16) ?
C85A C94A C95A . . 116.7(16) ?
C81B C94B C89B . . 124.5(8) ?
C81B C94B C92B . . 117.2(8) ?
C89B C94B C92B . . 118.2(8) ?
C96A C95A C92A . . 117.7(13) ?
C96A C95A C94A . . 121.0(16) ?
C92A C95A C94A . . 121.2(13) ?
C83B C95B C88B . 3_665 123.3(8) ?
C83B C95B C92B . . 118.3(8) ?
C88B C95B C92B 3_665 . 118.4(8) ?
C95A C96A C89A . . 118.7(16) ?
C95A C96A C88A . . 123.3(14) ?
C89A C96A C88A . . 118.0(15) ?
C2A N1A C13A . . 109.3(11) ?
C2A N1A C12A . . 109.3(11) ?
C13A N1A C12A . . 108.6(9) ?
C2A N1A Gd1A . . 116.8(8) ?
C13A N1A Gd1A . . 105.2(6) ?
C12A N1A Gd1A . . 107.3(7) ?
C2B N1B C13B . . 112.8(10) ?
C2B N1B C12B . . 111.3(10) ?
C13B N1B C12B . . 106.1(10) ?
C2B N1B Gd1B . . 113.3(8) ?
C13B N1B Gd1B . . 104.4(7) ?
C12B N1B Gd1B . . 108.5(7) ?
C13C N1C C12C . . 110.9(12) ?
C13C N1C C2C . . 109.1(10) ?
C12C N1C C2C . . 110.3(9) ?
C13C N1C Gd1C . . 103.8(6) ?
C12C N1C Gd1C . . 112.7(8) ?
C2C N1C Gd1C . . 109.7(9) ?
C13D N1D C2D . . 110.6(8) ?
C13D N1D C12D . . 108.4(8) ?
C2D N1D C12D . . 109.4(8) ?
C13D N1D Gd1D . . 104.0(6) ?
C2D N1D Gd1D . . 114.5(6) ?
C12D N1D Gd1D . . 109.7(6) ?
C15A N4A C5A . . 113.3(9) ?
C15A N4A C3A . . 105.5(9) ?
C5A N4A C3A . . 111.0(9) ?
C15A N4A Gd1A . . 105.1(6) ?
C5A N4A Gd1A . . 115.2(7) ?
C3A N4A Gd1A . . 106.0(7) ?
C5B N4B C15B . . 109.6(10) ?
C5B N4B C3B . . 107.5(10) ?
C15B N4B C3B . . 109.4(10) ?
C5B N4B Gd1B . . 117.2(8) ?
C15B N4B Gd1B . . 104.4(6) ?
C3B N4B Gd1B . . 108.6(7) ?
C3C N4C C15C . . 109.9(10) ?
C3C N4C C5C . . 108.9(10) ?
C15C N4C C5C . . 107.3(12) ?
C3C N4C Gd1C . . 115.3(9) ?
C15C N4C Gd1C . . 103.8(7) ?
C5C N4C Gd1C . . 111.3(7) ?
C15D N4D C3D . . 108.7(9) ?
C15D N4D C5D . . 110.8(8) ?
C3D N4D C5D . . 109.2(8) ?
C15D N4D Gd1D . . 104.4(5) ?
C3D N4D Gd1D . . 110.2(6) ?
C5D N4D Gd1D . . 113.4(6) ?
C8A N7A C17A . . 113.4(10) ?
C8A N7A C6A . . 108.6(9) ?
C17A N7A C6A . . 105.9(9) ?
C8A N7A Gd1A . . 115.2(8) ?
C17A N7A Gd1A . . 103.9(6) ?
C6A N7A Gd1A . . 109.3(7) ?
C8B N7B C17B . . 111.8(10) ?
C8B N7B C6B . . 109.3(10) ?
C17B N7B C6B . . 107.9(9) ?
C8B N7B Gd1B . . 114.8(7) ?
C17B N7B Gd1B . . 105.2(6) ?
C6B N7B Gd1B . . 107.6(6) ?
C18C N7C C6C . . 112.1(15) ?
C18C N7C C8C . . 106.0(13) ?
C6C N7C C8C . . 110.1(12) ?
C18C N7C Gd1C . . 105.2(8) ?
C6C N7C Gd1C . . 114.2(8) ?
C8C N7C Gd1C . . 108.8(10) ?
C17D N7D C8D . . 111.5(9) ?
C17D N7D C6D . . 106.5(8) ?
C8D N7D C6D . . 110.1(8) ?
C17D N7D Gd1D . . 105.2(6) ?
C8D N7D Gd1D . . 112.1(6) ?
C6D N7D Gd1D . . 111.2(6) ?
C11A N10A C24A . . 110.1(10) ?
C11A N10A C9A . . 108.8(10) ?
C24A N10A C9A . . 109.7(10) ?
C11A N10A Gd1A . . 112.8(8) ?
C24A N10A Gd1A . . 104.4(7) ?
C9A N10A Gd1A . . 110.9(7) ?
C24B N10B C9B . . 111.8(9) ?
C24B N10B C11B . . 109.7(10) ?
C9B N10B C11B . . 106.9(10) ?
C24B N10B Gd1B . . 103.0(6) ?
C9B N10B Gd1B . . 111.6(7) ?
C11B N10B Gd1B . . 113.9(7) ?
C9C N10C C24C . . 109.4(11) ?
C9C N10C C11C . . 106.5(12) ?
C24C N10C C11C . . 110.1(14) ?
C9C N10C Gd1C . . 113.9(11) ?
C24C N10C Gd1C . . 105.0(8) ?
C11C N10C Gd1C . . 111.9(8) ?
C24D N10D C9D . . 110.3(8) ?
C24D N10D C11D . . 109.0(7) ?
C9D N10D C11D . . 109.3(7) ?
C24D N10D Gd1D . . 104.3(5) ?
C9D N10D Gd1D . . 112.2(5) ?
C11D N10D Gd1D . . 111.6(6) ?
C40 N41 H41A . . 120.000000 ?
C40 N41 H41B . . 120.000000 ?
H41A N41 H41B . . 120.000000 ?
C40 N42 H42A . . 120.000000 ?
C40 N42 H42B . . 120.000000 ?
H42A N42 H42B . . 120.000000 ?
C40 N43 H43A . . 120.000000 ?
C40 N43 H43B . . 120.000000 ?
H43A N43 H43B . . 120.000000 ?
Gd1A O1W H1WA . . 118.6(19) ?
Gd1A O1W H1WB . . 118.9(19) ?
H1WA O1W H1WB . . 107.(6) ?
Gd1B O2W H2WA . . 116.1(18) ?
Gd1B O2W H2WB . . 115.9(18) ?
H2WA O2W H2WB . . 52.(8) ?
Na6 O3W Gd1C . . 108.8(3) ?
Na6 O3W Na4 . 1_655 107.4(4) ?
Gd1C O3W Na4 . 1_655 122.6(3) ?
Na6 O3W H3WA . . 81.3(10) ?
Gd1C O3W H3WA . . 103.2(14) ?
Na4 O3W H3WA 1_655 . 42.2(15) ?
Na6 O3W H3WB . . 81.4(10) ?
Gd1C O3W H3WB . . 103.5(14) ?
Na4 O3W H3WB 1_655 . 124.9(17) ?
H3WA O3W H3WB . . 151.7(17) ?
Na6 O4W Gd1D 2_655 . 109.3(3) ?
Na6 O4W H4WA 2_655 . 117.(5) ?
Gd1D O4W H4WA . . 9.(6) ?
Na6 O4W H4WB 2_655 . 49.(6) ?
Gd1D O4W H4WB . . 157.(5) ?
H4WA O4W H4WB . . 165.(8) ?
C14A O11A Gd1A . . 122.9(7) ?
C14B O11B Gd1B . . 123.2(7) ?
C14C O11C Gd1C . . 123.4(7) ?
C14D O11D Gd1D . . 120.1(6) ?
C14D O11D Na7 . 1_655 82.6(6) ?
Gd1D O11D Na7 . 1_655 156.7(3) ?
Na2 O11W H11I . . 120.000000 ?
Na2 O11W H11J . . 120.000000 ?
H11I O11W H11J . . 120.000000 ?
C14D O12D Na7 . 1_655 102.0(7) ?
Na4 O12W H12X . . 55.(10) ?
Na4 O12W H12Y . . 116.(10) ?
H12X O12W H12Y . . 103.(10) ?
C16A O13A Gd1A . . 124.6(6) ?
C16B O13B Gd1B . . 123.1(6) ?
C16B O13B Na2 . . 83.1(6) ?
Gd1B O13B Na2 . . 148.7(3) ?
C16C O13C Gd1C . . 123.5(10) ?
C16C O13C Na6 . . 105.0(9) ?
Gd1C O13C Na6 . . 111.6(4) ?
C16D O13D Gd1D . . 122.8(7) ?
C16D O13D Na6 . 2_655 101.5(7) ?
Gd1D O13D Na6 . 2_655 111.9(3) ?
Na1 O13W H13I . . 120.000000 ?
Na1 O13W H13J . . 120.000000 ?
H13I O13W H13J . . 120.000000 ?
C16B O14B Na1 . . 142.9(8) ?
C16B O14B Na2 . . 99.2(7) ?
Na1 O14B Na2 . . 87.7(4) ?
C16D O14D Na4 . 2 104.9(10) ?
C16D O14D Na6 . 2_655 81.6(7) ?
Na4 O14D Na6 2 2_655 89.5(4) ?
Na2 O14W Na1 . . 82.7(3) ?
C18A O15A Gd1A . . 123.9(6) ?
C18B O15B Gd1B . . 124.1(6) ?
C19C O15C Gd1C . . 121.1(8) ?
C18D O15D Gd1D . . 123.5(6) ?
Na1 O15W H15I . . 120.000000 ?
Na1 O15W H15J . . 120.000000 ?
H15I O15W H15J . . 120.000000 ?
Na1 O16W Na7 . . 107.6(5) ?
Na1 O16W H16A . . 120.000000 ?
Na7 O16W H16A . . 19.300000 ?
Na1 O16W H16B . . 120.000000 ?
Na7 O16W H16B . . 129.900000 ?
H16A O16W H16B . . 120.000000 ?
H17X O17W H17Y . . 113.(3) ?
Na5 O18W Na5 3_666 . 95.6(4) ?
Na5 O18W H18X 3_666 . 49.(10) ?
Na5 O18W H18X . . 120.(10) ?
Na5 O18W H18Y 3_666 . 141.(10) ?
Na5 O18W H18Y . . 46.(10) ?
H18X O18W H18Y . . 137.(10) ?
Na2 O19W H19X . . 86.5(10) ?
Na2 O19W H19Y . . 118.(10) ?
H19X O19W H19Y . . 80.(10) ?
H20X O20W H20Y . . 76.(10) ?
H21X O21W H21Y . . 113.(2) ?
Na4 O22W H22X . . 44.5(14) ?
Na4 O22W H22Y . . 44.5(14) ?
H22X O22W H22Y . . 63.(6) ?
Na5 O23W H23X . . 122.(10) ?
Na5 O23W H23Y . . 87.(10) ?
H23X O23W H23Y . . 105.(10) ?
Na6 O24W H24X 4_566 . 6.(10) ?
Na6 O24W H24Y 4_566 . 134.(10) ?
H24X O24W H24Y . . 130.(10) ?
C25A O25A Gd1A . . 129.6(6) ?
C25A O25A H25E . . 115.200000 ?
Gd1A O25A H25E . . 115.200000 ?
C25B O25B Gd1B . . 125.6(6) ?
C25B O25B H25F . . 117.200000 ?
Gd1B O25B H25F . . 117.200000 ?
C25C O25C Gd1C . . 126.4(8) ?
C25C O25C H25G . . 116.800000 ?
Gd1C O25C H25G . . 116.800000 ?
C25D O25D Gd1D . . 126.9(5) ?
C25D O25D H25H . . 116.500000 ?
Gd1D O25D H25H . . 116.500000 ?
H25X O25W H25Y . . 116.(10) ?
Na7 O27W H27X . . 63.7(12) ?
Na7 O27W H27Y . . 63.8(12) ?
H27X O27W H27Y . . 97.(10) ?
H28X O28W H28Y . . 112.(3) ?
S81B O81D Na2 . . 132.2(6) ?
S81B O81D Na1 . . 147.9(5) ?
Na2 O81D Na1 . . 79.9(3) ?
S81B O81E Na7 . . 127.5(5) ?
S81A O81L Na5 . . 153.3(8) ?
C88A O88A H88A . . 109.500000 ?
O14B Na1 O13W . . 86.9(5) ?
O14B Na1 O16W . . 174.7(5) ?
O13W Na1 O16W . . 96.5(5) ?
O14B Na1 O15W . . 91.5(4) ?
O13W Na1 O15W . . 92.6(4) ?
O16W Na1 O15W . . 92.3(4) ?
O14B Na1 O14W . . 86.1(3) ?
O13W Na1 O14W . . 170.6(4) ?
O16W Na1 O14W . . 90.1(4) ?
O15W Na1 O14W . . 93.9(3) ?
O14B Na1 O81D . . 76.4(3) ?
O13W Na1 O81D . . 100.9(4) ?
O16W Na1 O81D . . 99.0(4) ?
O15W Na1 O81D . . 161.3(4) ?
O14W Na1 O81D . . 71.3(3) ?
O14B Na1 Na2 . . 46.4(2) ?
O13W Na1 Na2 . . 123.8(4) ?
O16W Na1 Na2 . . 128.6(4) ?
O15W Na1 Na2 . . 114.0(3) ?
O14W Na1 Na2 . . 47.1(2) ?
O81D Na1 Na2 . . 47.5(2) ?
O14B Na1 Na7 . . 136.2(3) ?
O13W Na1 Na7 . . 109.9(4) ?
O16W Na1 Na7 . . 38.7(4) ?
O15W Na1 Na7 . . 126.2(4) ?
O14W Na1 Na7 . . 71.4(3) ?
O81D Na1 Na7 . . 61.1(3) ?
Na2 Na1 Na7 . . 93.5(3) ?
O19W Na2 O14B . . 133.9(4) ?
O19W Na2 O11W . . 96.6(4) ?
O14B Na2 O11W . . 106.9(4) ?
O19W Na2 O14W . . 88.4(4) ?
O14B Na2 O14W . . 88.5(4) ?
O11W Na2 O14W . . 151.9(4) ?
O19W Na2 O81D . . 143.1(4) ?
O14B Na2 O81D . . 80.0(3) ?
O11W Na2 O81D . . 82.9(4) ?
O14W Na2 O81D . . 76.7(3) ?
O19W Na2 O13B . . 85.0(3) ?
O14B Na2 O13B . . 52.6(3) ?
O11W Na2 O13B . . 100.3(3) ?
O14W Na2 O13B . . 107.7(3) ?
O81D Na2 O13B . . 131.6(3) ?
O19W Na2 C16B . . 110.1(3) ?
O14B Na2 C16B . . 25.9(3) ?
O11W Na2 C16B . . 105.4(4) ?
O14W Na2 C16B . . 98.6(3) ?
O81D Na2 C16B . . 105.5(3) ?
O13B Na2 C16B . . 26.7(3) ?
O19W Na2 Na1 . . 135.5(3) ?
O14B Na2 Na1 . . 45.9(3) ?
O11W Na2 Na1 . . 127.4(3) ?
O14W Na2 Na1 . . 50.3(3) ?
O81D Na2 Na1 . . 52.7(2) ?
O13B Na2 Na1 . . 92.2(2) ?
C16B Na2 Na1 . . 68.0(3) ?
O19W Na2 H19X . . 21.2(3) ?
O14B Na2 H19X . . 140.(4) ?
O11W Na2 H19X . . 107.(4) ?
O14W Na2 H19X . . 71.(2) ?
O81D Na2 H19X . . 124.4(16) ?
O13B Na2 H19X . . 101.(3) ?
C16B Na2 H19X . . 123.(3) ?
Na1 Na2 H19X . . 121.(3) ?
O12W Na4 O3W . 1_455 111.3(5) ?
O12W Na4 O22W . . 131.7(6) ?
O3W Na4 O22W 1_455 . 112.3(4) ?
O12W Na4 O14D . 2_545 109.6(6) ?
O3W Na4 O14D 1_455 2_545 74.5(4) ?
O22W Na4 O14D . 2_545 101.1(4) ?
O12W Na4 Na6 . 1_455 102.6(5) ?
O3W Na4 Na6 1_455 1_455 32.9(2) ?
O22W Na4 Na6 . 1_455 125.3(4) ?
O14D Na4 Na6 2_545 1_455 45.7(3) ?
O12W Na4 H12X . . 18.2(15) ?
O3W Na4 H12X 1_455 . 96.(3) ?
O22W Na4 H12X . . 139.(5) ?
O14D Na4 H12X 2_545 . 116.(5) ?
Na6 Na4 H12X 1_455 . 95.(5) ?
O12W Na4 H22X . . 117.2(6) ?
O3W Na4 H22X 1_455 . 126.2(8) ?
O22W Na4 H22X . . 14.7(3) ?
O14D Na4 H22X 2_545 . 108.1(13) ?
Na6 Na4 H22X 1_455 . 139.2(7) ?
H12X Na4 H22X . . 126.(5) ?
O12W Na4 H22Y . . 134.(2) ?
O3W Na4 H22Y 1_455 . 114.(2) ?
O22W Na4 H22Y . . 14.7(3) ?
O14D Na4 H22Y 2_545 . 87.6(10) ?
Na6 Na4 H22Y 1_455 . 118.5(19) ?
H12X Na4 H22Y . . 147.(5) ?
H22X Na4 H22Y . . 21.8(18) ?
O23W Na5 O81L . . 119.3(5) ?
O23W Na5 O18W . 3_666 90.2(6) ?
O81L Na5 O18W . 3_666 132.0(6) ?
O23W Na5 O18W . . 99.3(6) ?
O81L Na5 O18W . . 122.3(6) ?
O18W Na5 O18W 3_666 . 84.4(4) ?
O23W Na5 H18Y . . 98.(4) ?
O81L Na5 H18Y . . 112.(3) ?
O18W Na5 H18Y 3_666 . 99.7(19) ?
O18W Na5 H18Y . . 15.4(19) ?
O3W Na6 O24W . 4_665 166.3(7) ?
O3W Na6 O4W . 2_645 76.6(3) ?
O24W Na6 O4W 4_665 2_645 90.4(8) ?
O3W Na6 O13C . . 69.7(3) ?
O24W Na6 O13C 4_665 . 114.8(7) ?
O4W Na6 O13C 2_645 . 88.6(3) ?
O3W Na6 O13D . 2_645 88.1(3) ?
O24W Na6 O13D 4_665 2_645 83.0(6) ?
O4W Na6 O13D 2_645 2_645 67.9(3) ?
O13C Na6 O13D . 2_645 151.2(4) ?
O3W Na6 O14D . 2_645 79.8(4) ?
O24W Na6 O14D 4_665 2_645 101.2(9) ?
O4W Na6 O14D 2_645 2_645 109.9(3) ?
O13C Na6 O14D . 2_645 139.5(4) ?
O13D Na6 O14D 2_645 2_645 46.2(3) ?
O3W Na6 C16D . 2_645 77.9(4) ?
O24W Na6 C16D 4_665 2_645 97.4(7) ?
O4W Na6 C16D 2_645 2_645 86.7(3) ?
O13C Na6 C16D . 2_645 147.5(4) ?
O13D Na6 C16D 2_645 2_645 23.9(3) ?
O14D Na6 C16D 2_645 2_645 23.6(3) ?
O3W Na6 C16C . . 88.7(4) ?
O24W Na6 C16C 4_665 . 93.1(8) ?
O4W Na6 C16C 2_645 . 79.7(4) ?
O13C Na6 C16C . . 23.3(3) ?
O13D Na6 C16C 2_645 . 147.3(4) ?
O14D Na6 C16C 2_645 . 162.5(4) ?
C16D Na6 C16C 2_645 . 162.8(5) ?
O3W Na6 Gd1C . . 37.01(19) ?
O24W Na6 Gd1C 4_665 . 144.5(8) ?
O4W Na6 Gd1C 2_645 . 77.9(2) ?
O13C Na6 Gd1C . . 33.0(2) ?
O13D Na6 Gd1C 2_645 . 121.4(3) ?
O14D Na6 Gd1C 2_645 . 114.3(3) ?
C16D Na6 Gd1C 2_645 . 114.9(3) ?
C16C Na6 Gd1C . . 52.1(3) ?
O3W Na6 Gd1D . 2_645 77.3(2) ?
O24W Na6 Gd1D 4_665 2_645 89.8(6) ?
O4W Na6 Gd1D 2_645 2_645 35.75(17) ?
O13C Na6 Gd1D . 2_645 121.0(3) ?
O13D Na6 Gd1D 2_645 2_645 32.56(18) ?
O14D Na6 Gd1D 2_645 2_645 75.0(2) ?
C16D Na6 Gd1D 2_645 2_645 51.4(2) ?
C16C Na6 Gd1D . 2_645 115.4(4) ?
Gd1C Na6 Gd1D . 2_645 98.92(15) ?
O3W Na6 Na4 . 1_655 39.7(3) ?
O24W Na6 Na4 4_665 1_655 145.3(9) ?
O4W Na6 Na4 2_645 1_655 106.4(3) ?
O13C Na6 Na4 . 1_655 96.1(3) ?
O13D Na6 Na4 2_645 1_655 75.9(3) ?
O14D Na6 Na4 2_645 1_655 44.8(3) ?
C16D Na6 Na4 2_645 1_655 54.8(3) ?
C16C Na6 Na4 . 1_655 119.3(4) ?
Gd1C Na6 Na4 . 1_655 69.85(18) ?
Gd1D Na6 Na4 2_645 1_655 87.12(19) ?
O3W Na6 H3WA . . 20.68(7) ?
O24W Na6 H3WA 4_665 . 169.6(10) ?
O4W Na6 H3WA 2_645 . 97.1(4) ?
O13C Na6 H3WA . . 72.8(6) ?
O13D Na6 H3WA 2_645 . 93.0(6) ?
O14D Na6 H3WA 2_645 . 69.5(5) ?
C16D Na6 H3WA 2_645 . 75.9(6) ?
C16C Na6 H3WA . . 95.3(6) ?
Gd1C Na6 H3WA . . 45.1(5) ?
Gd1D Na6 H3WA 2_645 . 92.1(4) ?
Na4 Na6 H3WA 1_655 . 24.8(5) ?
O3W Na6 H3WB . . 20.67(7) ?
O24W Na6 H3WB 4_665 . 145.7(8) ?
O4W Na6 H3WB 2_645 . 56.6(4) ?
O13C Na6 H3WB . . 76.9(6) ?
O13D Na6 H3WB 2_645 . 76.2(5) ?
O14D Na6 H3WB 2_645 . 83.8(6) ?
C16D Na6 H3WB 2_645 . 73.7(6) ?
C16C Na6 H3WB . . 90.0(7) ?
Gd1C Na6 H3WB . . 45.2(5) ?
Gd1D Na6 H3WB 2_645 . 58.5(3) ?
Na4 Na6 H3WB 1_655 . 53.5(4) ?
H3WA Na6 H3WB . . 40.52(19) ?
O3W Na6 H24X . 4_665 163.(6) ?
O24W Na6 H24X 4_665 4_665 4.(6) ?
O4W Na6 H24X 2_645 4_665 87.(6) ?
O13C Na6 H24X . 4_665 114.(6) ?
O13D Na6 H24X 2_645 4_665 83.(6) ?
O14D Na6 H24X 2_645 4_665 103.(6) ?
C16D Na6 H24X 2_645 4_665 98.(6) ?
C16C Na6 H24X . 4_665 92.(6) ?
Gd1C Na6 H24X . 4_665 142.(6) ?
Gd1D Na6 H24X 2_645 4_665 87.(6) ?
Na4 Na6 H24X 1_655 4_665 148.(6) ?
H3WA Na6 H24X . 4_665 173.(6) ?
H3WB Na6 H24X . 4_665 143.(6) ?
O3W Na6 H4WB . 2_645 81.3(17) ?
O24W Na6 H4WB 4_665 2_645 87.7(19) ?
O4W Na6 H4WB 2_645 2_645 18.7(10) ?
O13C Na6 H4WB . 2_645 73.1(12) ?
O13D Na6 H4WB 2_645 2_645 86.0(10) ?
O14D Na6 H4WB 2_645 2_645 128.6(10) ?
C16D Na6 H4WB 2_645 2_645 105.5(10) ?
C16C Na6 H4WB . 2_645 61.3(10) ?
Gd1C Na6 H4WB . 2_645 70.5(16) ?
Gd1D Na6 H4WB 2_645 2_645 54.3(10) ?
Na4 Na6 H4WB 1_655 2_645 117.4(16) ?
H3WA Na6 H4WB . 2_645 101.6(17) ?
H3WB Na6 H4WB . 2_645 64.1(17) ?
H24X Na6 H4WB 4_665 2_645 84.(6) ?
O12D Na7 O81E 1_455 . 95.2(5) ?
O12D Na7 O27W 1_455 . 103.5(5) ?
O81E Na7 O27W . . 113.9(5) ?
O12D Na7 O16W 1_455 . 92.0(4) ?
O81E Na7 O16W . . 106.5(5) ?
O27W Na7 O16W . . 134.6(6) ?
O12D Na7 O11D 1_455 1_455 45.8(3) ?
O81E Na7 O11D . 1_455 76.7(4) ?
O27W Na7 O11D . 1_455 73.6(4) ?
O16W Na7 O11D . 1_455 137.4(5) ?
O12D Na7 C14D 1_455 1_455 23.0(3) ?
O81E Na7 C14D . 1_455 81.2(5) ?
O27W Na7 C14D . 1_455 92.6(5) ?
O16W Na7 C14D . 1_455 113.5(5) ?
O11D Na7 C14D 1_455 1_455 23.9(3) ?
O12D Na7 Na1 1_455 . 78.5(3) ?
O81E Na7 Na1 . . 77.2(3) ?
O27W Na7 Na1 . . 168.1(5) ?
O16W Na7 Na1 . . 33.7(3) ?
O11D Na7 Na1 1_455 . 114.4(4) ?
C14D Na7 Na1 1_455 . 93.2(3) ?
O12D Na7 H27X 1_455 . 95.(3) ?
O81E Na7 H27X . . 99.(2) ?
O27W Na7 H27X . . 19.0(3) ?
O16W Na7 H27X . . 153.2(11) ?
O11D Na7 H27X 1_455 . 57.(2) ?
C14D Na7 H27X 1_455 . 79.(3) ?
Na1 Na7 H27X . . 171.7(17) ?
O12D Na7 H27Y 1_455 . 122.5(7) ?
O81E Na7 H27Y . . 108.(3) ?
O27W Na7 H27Y . . 19.0(3) ?
O16W Na7 H27Y . . 127.(3) ?
O11D Na7 H27Y 1_455 . 89.(2) ?
C14D Na7 H27Y 1_455 . 110.0(17) ?
Na1 Na7 H27Y . . 157.(2) ?
H27X Na7 H27Y . . 31.(3) ?
O81K S81A O81M . . 110.8(8) ?
O81K S81A O81L . . 114.5(7) ?
O81M S81A O81L . . 114.6(8) ?
O81K S81A C81A . . 106.9(7) ?
O81M S81A C81A . . 105.7(6) ?
O81L S81A C81A . . 103.4(7) ?
O81E S81B O81F . . 112.5(5) ?
O81E S81B O81D . . 112.6(5) ?
O81F S81B O81D . . 112.7(5) ?
O81E S81B C81B . . 106.7(5) ?
O81F S81B C81B . . 105.6(4) ?
O81D S81B C81B . . 106.0(5) ?
O83M S83A O83K . . 112.3(10) ?
O83M S83A O83L . . 110.7(9) ?
O83K S83A O83L . . 115.1(9) ?
O83M S83A C83A . . 105.6(6) ?
O83K S83A C83A . . 106.0(8) ?
O83L S83A C83A . . 106.4(9) ?
O86M S86A O86L . . 110.(2) ?
O86M S86A O86K . . 110.(2) ?
O86L S86A O86K . . 109.0(19) ?
O86M S86A C86A . . 110.7(12) ?
O86L S86A C86A . . 108.2(13) ?
O86K S86A C86A . . 108.7(15) ?
O13A Gd1A O11A . . 82.5(3) ?
O13A Gd1A O25A . . 141.1(2) ?
O11A Gd1A O25A . . 86.3(3) ?
O13A Gd1A O15A . . 82.5(2) ?
O11A Gd1A O15A . . 138.7(2) ?
O25A Gd1A O15A . . 81.8(2) ?
O13A Gd1A O1W . . 71.2(2) ?
O11A Gd1A O1W . . 69.1(2) ?
O25A Gd1A O1W . . 70.0(2) ?
O15A Gd1A O1W . . 69.6(2) ?
O13A Gd1A N1A . . 85.2(3) ?
O11A Gd1A N1A . . 64.6(3) ?
O25A Gd1A N1A . . 122.8(3) ?
O15A Gd1A N1A . . 151.0(3) ?
O1W Gd1A N1A . . 130.1(3) ?
O13A Gd1A N10A . . 153.6(3) ?
O11A Gd1A N10A . . 87.6(3) ?
O25A Gd1A N10A . . 61.8(3) ?
O15A Gd1A N10A . . 119.9(3) ?
O1W Gd1A N10A . . 127.5(3) ?
N1A Gd1A N10A . . 68.5(3) ?
O13A Gd1A N4A . . 64.0(3) ?
O11A Gd1A N4A . . 122.4(3) ?
O25A Gd1A N4A . . 148.0(3) ?
O15A Gd1A N4A . . 84.0(3) ?
O1W Gd1A N4A . . 130.3(3) ?
N1A Gd1A N4A . . 67.0(3) ?
N10A Gd1A N4A . . 102.1(3) ?
O13A Gd1A N7A . . 120.7(3) ?
O11A Gd1A N7A . . 153.2(3) ?
O25A Gd1A N7A . . 82.5(3) ?
O15A Gd1A N7A . . 63.4(3) ?
O1W Gd1A N7A . . 128.2(3) ?
N1A Gd1A N7A . . 101.8(3) ?
N10A Gd1A N7A . . 65.6(3) ?
N4A Gd1A N7A . . 65.5(3) ?
O11B Gd1B O13B . . 83.7(2) ?
O11B Gd1B O25B . . 85.0(2) ?
O13B Gd1B O25B . . 140.8(2) ?
O11B Gd1B O15B . . 139.7(2) ?
O13B Gd1B O15B . . 84.6(2) ?
O25B Gd1B O15B . . 80.3(2) ?
O11B Gd1B O2W . . 69.0(2) ?
O13B Gd1B O2W . . 71.0(2) ?
O25B Gd1B O2W . . 69.9(2) ?
O15B Gd1B O2W . . 70.8(2) ?
O11B Gd1B N4B . . 122.5(3) ?
O13B Gd1B N4B . . 63.8(3) ?
O25B Gd1B N4B . . 148.8(3) ?
O15B Gd1B N4B . . 85.4(3) ?
O2W Gd1B N4B . . 130.3(3) ?
O11B Gd1B N1B . . 64.4(3) ?
O13B Gd1B N1B . . 84.6(3) ?
O25B Gd1B N1B . . 123.1(3) ?
O15B Gd1B N1B . . 151.7(3) ?
O2W Gd1B N1B . . 129.2(3) ?
N4B Gd1B N1B . . 66.4(3) ?
O11B Gd1B N10B . . 84.8(3) ?
O13B Gd1B N10B . . 152.3(3) ?
O25B Gd1B N10B . . 62.5(3) ?
O15B Gd1B N10B . . 119.6(3) ?
O2W Gd1B N10B . . 127.2(3) ?
N4B Gd1B N10B . . 102.5(3) ?
N1B Gd1B N10B . . 67.7(3) ?
O11B Gd1B N7B . . 151.0(3) ?
O13B Gd1B N7B . . 121.8(3) ?
O25B Gd1B N7B . . 82.5(3) ?
O15B Gd1B N7B . . 63.1(3) ?
O2W Gd1B N7B . . 129.3(3) ?
N4B Gd1B N7B . . 66.4(3) ?
N1B Gd1B N7B . . 101.5(3) ?
N10B Gd1B N7B . . 66.2(3) ?
O13C Gd1C O15C . . 81.5(3) ?
O13C Gd1C O11C . . 82.5(3) ?
O15C Gd1C O11C . . 137.9(3) ?
O13C Gd1C O25C . . 139.0(3) ?
O15C Gd1C O25C . . 86.6(3) ?
O11C Gd1C O25C . . 80.6(3) ?
O13C Gd1C O3W . . 69.3(3) ?
O15C Gd1C O3W . . 67.3(3) ?
O11C Gd1C O3W . . 70.6(2) ?
O25C Gd1C O3W . . 69.9(3) ?
O13C Gd1C N10C . . 153.8(4) ?
O15C Gd1C N10C . . 86.8(4) ?
O11C Gd1C N10C . . 120.9(4) ?
O25C Gd1C N10C . . 62.8(3) ?
O3W Gd1C N10C . . 127.0(3) ?
O13C Gd1C N7C . . 84.0(4) ?
O15C Gd1C N7C . . 63.5(3) ?
O11C Gd1C N7C . . 151.7(3) ?
O25C Gd1C N7C . . 124.7(4) ?
O3W Gd1C N7C . . 126.6(3) ?
N10C Gd1C N7C . . 69.7(5) ?
O13C Gd1C N4C . . 64.2(3) ?
O15C Gd1C N4C . . 120.6(4) ?
O11C Gd1C N4C . . 85.8(3) ?
O25C Gd1C N4C . . 149.8(4) ?
O3W Gd1C N4C . . 130.0(3) ?
N10C Gd1C N4C . . 103.1(3) ?
N7C Gd1C N4C . . 65.9(3) ?
O13C Gd1C N1C . . 121.3(3) ?
O15C Gd1C N1C . . 153.9(3) ?
O11C Gd1C N1C . . 63.5(3) ?
O25C Gd1C N1C . . 83.0(3) ?
O3W Gd1C N1C . . 129.7(3) ?
N10C Gd1C N1C . . 67.2(3) ?
N7C Gd1C N1C . . 103.7(4) ?
N4C Gd1C N1C . . 66.8(4) ?
O13C Gd1C Na6 . . 35.4(2) ?
O15C Gd1C Na6 . . 74.5(3) ?
O11C Gd1C Na6 . . 70.0(2) ?
O25C Gd1C Na6 . . 103.6(2) ?
O3W Gd1C Na6 . . 34.2(2) ?
N10C Gd1C Na6 . . 157.8(2) ?
N7C Gd1C Na6 . . 110.5(4) ?
N4C Gd1C Na6 . . 96.7(3) ?
N1C Gd1C Na6 . . 131.3(2) ?
O11D Gd1D O13D . . 83.4(3) ?
O11D Gd1D O15D . . 137.0(2) ?
O13D Gd1D O15D . . 81.6(3) ?
O11D Gd1D O25D . . 85.5(2) ?
O13D Gd1D O25D . . 139.1(2) ?
O15D Gd1D O25D . . 80.2(2) ?
O11D Gd1D O4W . . 67.0(2) ?
O13D Gd1D O4W . . 70.1(2) ?
O15D Gd1D O4W . . 70.0(2) ?
O25D Gd1D O4W . . 69.4(2) ?
O11D Gd1D N1D . . 64.9(2) ?
O13D Gd1D N1D . . 86.2(3) ?
O15D Gd1D N1D . . 152.6(2) ?
O25D Gd1D N1D . . 123.6(2) ?
O4W Gd1D N1D . . 128.1(2) ?
O11D Gd1D N10D . . 87.2(2) ?
O13D Gd1D N10D . . 154.8(3) ?
O15D Gd1D N10D . . 120.2(2) ?
O25D Gd1D N10D . . 62.7(2) ?
O4W Gd1D N10D . . 126.8(2) ?
N1D Gd1D N10D . . 68.7(3) ?
O11D Gd1D N7D . . 154.1(3) ?
O13D Gd1D N7D . . 119.7(3) ?
O15D Gd1D N7D . . 63.4(2) ?
O25D Gd1D N7D . . 83.4(2) ?
O4W Gd1D N7D . . 129.2(2) ?
N1D Gd1D N7D . . 102.8(2) ?
N10D Gd1D N7D . . 67.0(2) ?
O11D Gd1D N4D . . 122.3(3) ?
O13D Gd1D N4D . . 63.4(3) ?
O15D Gd1D N4D . . 85.6(2) ?
O25D Gd1D N4D . . 149.6(3) ?
O4W Gd1D N4D . . 129.9(2) ?
N1D Gd1D N4D . . 67.0(3) ?
N10D Gd1D N4D . . 103.3(3) ?
N7D Gd1D N4D . . 66.3(3) ?
O11D Gd1D Na6 . 2_655 75.9(2) ?
O13D Gd1D Na6 . 2_655 35.57(19) ?
O15D Gd1D Na6 . 2_655 68.6(2) ?
O25D Gd1D Na6 . 2_655 103.56(18) ?
O4W Gd1D Na6 . 2_655 34.91(18) ?
N1D Gd1D Na6 . 2_655 113.0(2) ?
N10D Gd1D Na6 . 2_655 159.3(2) ?
N7D Gd1D Na6 . 2_655 129.5(2) ?
N4D Gd1D Na6 . 2_655 95.8(2) ?
O11D Gd1D H4WA . . 69.(2) ?
O13D Gd1D H4WA . . 74.(3) ?
O15D Gd1D H4WA . . 68.(2) ?
O25D Gd1D H4WA . . 65.(3) ?
O4W Gd1D H4WA . . 5.(3) ?
N1D Gd1D H4WA . . 131.(3) ?
N10D Gd1D H4WA . . 123.(3) ?
N7D Gd1D H4WA . . 126.(3) ?
N4D Gd1D H4WA . . 133.(2) ?
Na6 Gd1D H4WA 2_655 . 39.(3) ?
O83E S83B O83D . . 114.0(12) ?
O83E S83B O83F . . 112.4(12) ?
O83D S83B O83F . . 112.5(10) ?
O83E S83B C83B . . 107.3(8) ?
O83D S83B C83B . . 105.7(9) ?
O83F S83B C83B . . 104.0(9) ?
C83B O88 H88 . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C2A C3A N4A . . . . -61.8(15) ?
N1B C2B C3B N4B . . . . 63.8(14) ?
N1C C2C C3C N4C . . . . 58.4(15) ?
N1D C2D C3D N4D . . . . 58.0(12) ?
N4A C5A C6A N7A . . . . -62.5(14) ?
N4B C5B C6B N7B . . . . 61.9(14) ?
N4C C5C C6C N7C . . . . 59.(2) ?
N4D C5D C6D N7D . . . . 59.7(12) ?
N7A C8A C9A N10A . . . . -60.0(14) ?
N7B C8B C9B N10B . . . . 57.1(15) ?
N7C C8C C9C N10C . . . . 57.3(16) ?
N7D C8D C9D N10D . . . . 58.0(11) ?
N10A C11A C12A N1A . . . . -60.6(15) ?
N10B C11B C12B N1B . . . . 60.0(15) ?
N10C C11C C12C N1C . . . . 55.2(19) ?
N10D C11D C12D N1D . . . . 58.1(11) ?
N1A C13A C14A O12A . . . . 155.4(11) ?
N1A C13A C14A O11A . . . . -23.2(15) ?
N1B C13B C14B O12B . . . . -154.4(11) ?
N1B C13B C14B O11B . . . . 23.6(15) ?
N1C C13C C14C O11C . . . . 24.5(14) ?
N1C C13C C14C O12C . . . . -156.9(10) ?
N1D C13D C14D O12D . . . . -167.4(10) ?
N1D C13D C14D O11D . . . . 16.2(14) ?
N1D C13D C14D Na7 . . . 1_655 -101.8(19) ?
N4A C15A C16A O14A . . . . 157.1(11) ?
N4A C15A C16A O13A . . . . -22.4(14) ?
N4B C15B C16B O14B . . . . -155.6(10) ?
N4B C15B C16B O13B . . . . 25.6(14) ?
N4C C15C C16C O14C . . . . -157.4(15) ?
N4C C15C C16C O13C . . . . 28.1(17) ?
N4C C15C C16C Na6 . . . . 89.5(18) ?
N4D C15D C16D O14D . . . . -163.7(12) ?
N4D C15D C16D O13D . . . . 17.9(16) ?
N4D C15D C16D Na6 . . . 2_655 83.8(19) ?
N7A C17A C18A O16A . . . . 158.0(9) ?
N7A C17A C18A O15A . . . . -23.5(13) ?
N7B C17B C18B O16B . . . . -157.7(10) ?
N7B C17B C18B O15B . . . . 24.4(13) ?
N7D C17D C18D O16D . . . . -157.7(9) ?
N7D C17D C18D O15D . . . . 24.1(12) ?
N7C C18C C19C O16C . . . . -172.9(14) ?
N7C C18C C19C O15C . . . . 12.(2) ?
N10A C24A C25A O25A . . . . -39.8(13) ?
N10A C24A C25A C26A . . . . -159.5(10) ?
N10B C24B C25B O25B . . . . 36.5(12) ?
N10B C24B C25B C26B . . . . 158.3(9) ?
N10C C24C C25C O25C . . . . 35.6(18) ?
N10C C24C C25C C26C . . . . 156.8(14) ?
N10D C24D C25D O25D . . . . 38.1(10) ?
N10D C24D C25D C26D . . . . 159.4(9) ?
C91A C81A C82A C83A . . . . 0.(2) ?
S81A C81A C82A C83A . . . . 178.1(10) ?
C94B C81B C82B C83B . . . . 1.5(14) ?
S81B C81B C82B C83B . . . . 178.7(7) ?
C81A C82A C83A C93A . . . . 0.8(19) ?
C81A C82A C83A S83A . . . . -178.6(10) ?
C81B C82B C83B C95B . . . . -0.2(13) ?
C81B C82B C83B O88 . . . . 176.9(18) ?
C81B C82B C83B S83B . . . . -175.3(8) ?
C93A C84A C85A C94A . . . . -0.1(19) ?
C94A C86A C87A C88A . . . . 1.(3) ?
S86A C86A C87A C88A . . . . 178.9(14) ?
C86A C87A C88A C96A . . . . -2.(2) ?
C86A C87A C88A O88A . . . . -178.8(15) ?
C95B C88B C89B C94B 3_665 . . . 2.2(14) ?
C96A C89A C90A C91A . . . . 2.(2) ?
C82A C81A C91A C90A . . . . 179.4(12) ?
S81A C81A C91A C90A . . . . 1.8(17) ?
C82A C81A C91A C92A . . . . -1.1(18) ?
S81A C81A C91A C92A . . . . -178.7(8) ?
C89A C90A C91A C81A . . . . 179.1(12) ?
C89A C90A C91A C92A . . . . -0.3(18) ?
C81A C91A C92A C93A . . . . 0.7(16) ?
C90A C91A C92A C93A . . . . -179.8(11) ?
C81A C91A C92A C95A . . . . 179.3(11) ?
C90A C91A C92A C95A . . . . -1.2(16) ?
C82A C83A C93A C92A . . . . -1.1(17) ?
S83A C83A C93A C92A . . . . 178.3(9) ?
C82A C83A C93A C84A . . . . 178.9(11) ?
S83A C83A C93A C84A . . . . -1.6(16) ?
C91A C92A C93A C83A . . . . 0.4(16) ?
C95A C92A C93A C83A . . . . -178.3(10) ?
C91A C92A C93A C84A . . . . -179.7(10) ?
C95A C92A C93A C84A . . . . 1.7(16) ?
C85A C84A C93A C83A . . . . 179.0(12) ?
C85A C84A C93A C92A . . . . -1.0(17) ?
C87A C86A C94A C85A . . . . 179.5(13) ?
S86A C86A C94A C85A . . . . 2.(2) ?
C87A C86A C94A C95A . . . . 1.(2) ?
S86A C86A C94A C95A . . . . -177.0(10) ?
C84A C85A C94A C86A . . . . -178.5(13) ?
C84A C85A C94A C95A . . . . 0.4(18) ?
C82B C81B C94B C89B . . . . 176.9(9) ?
S81B C81B C94B C89B . . . . -0.3(12) ?
C82B C81B C94B C92B . . . . -0.8(13) ?
S81B C81B C94B C92B . . . . -178.0(6) ?
C88B C89B C94B C81B . . . . 179.7(9) ?
C88B C89B C94B C92B . . . . -2.7(13) ?
C95B C92B C94B C81B . . . . -1.1(12) ?
C92B C92B C94B C81B 3_665 . . . 179.9(9) ?
C95B C92B C94B C89B . . . . -178.9(8) ?
C92B C92B C94B C89B 3_665 . . . 2.1(14) ?
C93A C92A C95A C96A . . . . 180.0(10) ?
C91A C92A C95A C96A . . . . 1.4(16) ?
C93A C92A C95A C94A . . . . -1.4(16) ?
C91A C92A C95A C94A . . . . 180.0(10) ?
C86A C94A C95A C96A . . . . -2.1(17) ?
C85A C94A C95A C96A . . . . 179.0(11) ?
C86A C94A C95A C92A . . . . 179.3(12) ?
C85A C94A C95A C92A . . . . 0.4(16) ?
C82B C83B C95B C88B . . . 3_665 -179.9(8) ?
O88 C83B C95B C88B . . . 3_665 3.(2) ?
S83B C83B C95B C88B . . . 3_665 -5.0(13) ?
C82B C83B C95B C92B . . . . -1.7(13) ?
O88 C83B C95B C92B . . . . -178.7(18) ?
S83B C83B C95B C92B . . . . 173.2(8) ?
C92B C92B C95B C83B 3_665 . . . -178.7(9) ?
C94B C92B C95B C83B . . . . 2.3(12) ?
C92B C92B C95B C88B 3_665 . . 3_665 -0.4(14) ?
C94B C92B C95B C88B . . . 3_665 -179.4(8) ?
C92A C95A C96A C89A . . . . 0.0(16) ?
C94A C95A C96A C89A . . . . -178.6(11) ?
C92A C95A C96A C88A . . . . -179.7(12) ?
C94A C95A C96A C88A . . . . 1.7(18) ?
C90A C89A C96A C95A . . . . -1.5(19) ?
C90A C89A C96A C88A . . . . 178.2(13) ?
O88A C88A C96A C95A . . . . 177.0(13) ?
C87A C88A C96A C95A . . . . 0.0(19) ?
O88A C88A C96A C89A . . . . -3.(2) ?
C87A C88A C96A C89A . . . . -179.6(12) ?
C3A C2A N1A C13A . . . . -78.0(14) ?
C3A C2A N1A C12A . . . . 163.2(12) ?
C3A C2A N1A Gd1A . . . . 41.3(15) ?
C14A C13A N1A C2A . . . . 170.0(10) ?
C14A C13A N1A C12A . . . . -70.8(12) ?
C14A C13A N1A Gd1A . . . . 43.8(10) ?
C11A C12A N1A C2A . . . . -78.4(14) ?
C11A C12A N1A C13A . . . . 162.4(11) ?
C11A C12A N1A Gd1A . . . . 49.1(12) ?
C3B C2B N1B C13B . . . . 75.3(14) ?
C3B C2B N1B C12B . . . . -165.6(11) ?
C3B C2B N1B Gd1B . . . . -43.1(13) ?
C14B C13B N1B C2B . . . . -166.7(11) ?
C14B C13B N1B C12B . . . . 71.2(12) ?
C14B C13B N1B Gd1B . . . . -43.2(11) ?
C11B C12B N1B C2B . . . . 75.3(14) ?
C11B C12B N1B C13B . . . . -161.7(11) ?
C11B C12B N1B Gd1B . . . . -50.0(12) ?
C14C C13C N1C C12C . . . . -165.9(10) ?
C14C C13C N1C C2C . . . . 72.4(12) ?
C14C C13C N1C Gd1C . . . . -44.6(10) ?
C11C C12C N1C C13C . . . . 77.7(17) ?
C11C C12C N1C C2C . . . . -161.2(15) ?
C11C C12C N1C Gd1C . . . . -38.2(18) ?
C3C C2C N1C C13C . . . . -160.2(11) ?
C3C C2C N1C C12C . . . . 77.6(15) ?
C3C C2C N1C Gd1C . . . . -47.1(12) ?
C14D C13D N1D C2D . . . . -164.6(9) ?
C14D C13D N1D C12D . . . . 75.5(10) ?
C14D C13D N1D Gd1D . . . . -41.2(9) ?
C3D C2D N1D C13D . . . . 77.6(11) ?
C3D C2D N1D C12D . . . . -163.1(9) ?
C3D C2D N1D Gd1D . . . . -39.5(11) ?
C11D C12D N1D C13D . . . . -160.7(8) ?
C11D C12D N1D C2D . . . . 78.6(10) ?
C11D C12D N1D Gd1D . . . . -47.8(9) ?
C16A C15A N4A C5A . . . . 166.7(9) ?
C16A C15A N4A C3A . . . . -71.7(11) ?
C16A C15A N4A Gd1A . . . . 40.1(10) ?
C6A C5A N4A C15A . . . . -78.5(13) ?
C6A C5A N4A C3A . . . . 163.0(11) ?
C6A C5A N4A Gd1A . . . . 42.6(13) ?
C2A C3A N4A C15A . . . . 160.7(11) ?
C2A C3A N4A C5A . . . . -76.1(13) ?
C2A C3A N4A Gd1A . . . . 49.6(12) ?
C6B C5B N4B C15B . . . . 76.4(13) ?
C6B C5B N4B C3B . . . . -164.8(11) ?
C6B C5B N4B Gd1B . . . . -42.3(14) ?
C16B C15B N4B C5B . . . . -173.2(10) ?
C16B C15B N4B C3B . . . . 69.2(11) ?
C16B C15B N4B Gd1B . . . . -46.9(10) ?
C2B C3B N4B C5B . . . . 77.0(13) ?
C2B C3B N4B C15B . . . . -164.0(10) ?
C2B C3B N4B Gd1B . . . . -50.6(11) ?
C2C C3C N4C C15C . . . . 78.5(14) ?
C2C C3C N4C C5C . . . . -164.2(11) ?
C2C C3C N4C Gd1C . . . . -38.3(13) ?
C16C C15C N4C C3C . . . . -169.5(11) ?
C16C C15C N4C C5C . . . . 72.3(13) ?
C16C C15C N4C Gd1C . . . . -45.6(12) ?
C6C C5C N4C C3C . . . . 82.3(14) ?
C6C C5C N4C C15C . . . . -158.8(12) ?
C6C C5C N4C Gd1C . . . . -45.8(14) ?
C16D C15D N4D C3D . . . . 77.5(11) ?
C16D C15D N4D C5D . . . . -162.6(9) ?
C16D C15D N4D Gd1D . . . . -40.1(11) ?
C2D C3D N4D C15D . . . . -159.2(9) ?
C2D C3D N4D C5D . . . . 79.8(10) ?
C2D C3D N4D Gd1D . . . . -45.4(10) ?
C6D C5D N4D C15D . . . . 77.2(11) ?
C6D C5D N4D C3D . . . . -163.1(9) ?
C6D C5D N4D Gd1D . . . . -39.8(10) ?
C9A C8A N7A C17A . . . . -75.7(13) ?
C9A C8A N7A C6A . . . . 166.9(11) ?
C9A C8A N7A Gd1A . . . . 43.9(13) ?
C18A C17A N7A C8A . . . . 169.1(9) ?
C18A C17A N7A C6A . . . . -71.9(10) ?
C18A C17A N7A Gd1A . . . . 43.3(9) ?
C5A C6A N7A C8A . . . . -76.1(13) ?
C5A C6A N7A C17A . . . . 161.8(10) ?
C5A C6A N7A Gd1A . . . . 50.4(11) ?
C9B C8B N7B C17B . . . . 79.4(13) ?
C9B C8B N7B C6B . . . . -161.2(11) ?
C9B C8B N7B Gd1B . . . . -40.3(13) ?
C18B C17B N7B C8B . . . . -168.7(10) ?
C18B C17B N7B C6B . . . . 71.1(11) ?
C18B C17B N7B Gd1B . . . . -43.4(10) ?
C5B C6B N7B C8B . . . . 75.6(13) ?
C5B C6B N7B C17B . . . . -162.7(10) ?
C5B C6B N7B Gd1B . . . . -49.6(11) ?
C19C C18C N7C C6C . . . . -162.4(12) ?
C19C C18C N7C C8C . . . . 77.4(14) ?
C19C C18C N7C Gd1C . . . . -37.7(14) ?
C5C C6C N7C C18C . . . . 78.9(18) ?
C5C C6C N7C C8C . . . . -163.3(17) ?
C5C C6C N7C Gd1C . . . . -41.(2) ?
C9C C8C N7C C18C . . . . -158.9(11) ?
C9C C8C N7C C6C . . . . 79.6(16) ?
C9C C8C N7C Gd1C . . . . -46.2(12) ?
C18D C17D N7D C8D . . . . -165.8(8) ?
C18D C17D N7D C6D . . . . 74.1(10) ?
C18D C17D N7D Gd1D . . . . -44.1(8) ?
C9D C8D N7D C17D . . . . 77.1(10) ?
C9D C8D N7D C6D . . . . -164.9(9) ?
C9D C8D N7D Gd1D . . . . -40.5(10) ?
C5D C6D N7D C17D . . . . -162.0(9) ?
C5D C6D N7D C8D . . . . 77.0(11) ?
C5D C6D N7D Gd1D . . . . -47.9(10) ?
C12A C11A N10A C24A . . . . -78.3(14) ?
C12A C11A N10A C9A . . . . 161.4(11) ?
C12A C11A N10A Gd1A . . . . 37.9(13) ?
C25A C24A N10A C11A . . . . 179.2(11) ?
C25A C24A N10A C9A . . . . -61.1(12) ?
C25A C24A N10A Gd1A . . . . 57.8(11) ?
C8A C9A N10A C11A . . . . -79.0(12) ?
C8A C9A N10A C24A . . . . 160.4(10) ?
C8A C9A N10A Gd1A . . . . 45.6(11) ?
C25B C24B N10B C9B . . . . 62.4(12) ?
C25B C24B N10B C11B . . . . -179.1(9) ?
C25B C24B N10B Gd1B . . . . -57.5(10) ?
C8B C9B N10B C24B . . . . -158.6(10) ?
C8B C9B N10B C11B . . . . 81.4(12) ?
C8B C9B N10B Gd1B . . . . -43.8(12) ?
C12B C11B N10B C24B . . . . 77.2(13) ?
C12B C11B N10B C9B . . . . -161.4(11) ?
C12B C11B N10B Gd1B . . . . -37.7(13) ?
C8C C9C N10C C24C . . . . 81.0(17) ?
C8C C9C N10C C11C . . . . -160.0(12) ?
C8C C9C N10C Gd1C . . . . -36.1(14) ?
C25C C24C N10C C9C . . . . -178.3(15) ?
C25C C24C N10C C11C . . . . 64.9(16) ?
C25C C24C N10C Gd1C . . . . -55.7(16) ?
C12C C11C N10C C9C . . . . 82.7(15) ?
C12C C11C N10C C24C . . . . -158.8(11) ?
C12C C11C N10C Gd1C . . . . -42.4(14) ?
C25D C24D N10D C9D . . . . 63.1(10) ?
C25D C24D N10D C11D . . . . -176.9(8) ?
C25D C24D N10D Gd1D . . . . -57.6(8) ?
C8D C9D N10D C24D . . . . -159.8(8) ?
C8D C9D N10D C11D . . . . 80.4(9) ?
C8D C9D N10D Gd1D . . . . -44.0(9) ?
C12D C11D N10D C24D . . . . 78.8(10) ?
C12D C11D N10D C9D . . . . -160.5(8) ?
C12D C11D N10D Gd1D . . . . -35.9(9) ?
O12A C14A O11A Gd1A . . . . 165.4(10) ?
C13A C14A O11A Gd1A . . . . -16.1(14) ?
O12B C14B O11B Gd1B . . . . -165.8(9) ?
C13B C14B O11B Gd1B . . . . 16.4(13) ?
O12C C14C O11C Gd1C . . . . -161.6(8) ?
C13C C14C O11C Gd1C . . . . 17.0(13) ?
O12D C14D O11D Gd1D . . . . -150.9(9) ?
C13D C14D O11D Gd1D . . . . 25.3(13) ?
Na7 C14D O11D Gd1D 1_655 . . . -174.4(6) ?
O12D C14D O11D Na7 . . . 1_655 23.5(11) ?
C13D C14D O11D Na7 . . . 1_655 -160.3(10) ?
O11D C14D O12D Na7 . . . 1_655 -27.9(13) ?
C13D C14D O12D Na7 . . . 1_655 156.0(9) ?
O14A C16A O13A Gd1A . . . . 165.6(9) ?
C15A C16A O13A Gd1A . . . . -14.9(14) ?
O14B C16B O13B Gd1B . . . . -162.3(9) ?
C15B C16B O13B Gd1B . . . . 16.5(13) ?
Na2 C16B O13B Gd1B . . . . -161.5(6) ?
O14B C16B O13B Na2 . . . . -0.7(11) ?
C15B C16B O13B Na2 . . . . 178.0(10) ?
O14C C16C O13C Gd1C . . . . -162.2(14) ?
C15C C16C O13C Gd1C . . . . 12.0(17) ?
Na6 C16C O13C Gd1C . . . . -129.4(9) ?
O14C C16C O13C Na6 . . . . -33.(2) ?
C15C C16C O13C Na6 . . . . 141.5(11) ?
O14D C16D O13D Gd1D . . . . -156.0(11) ?
C15D C16D O13D Gd1D . . . . 22.3(15) ?
Na6 C16D O13D Gd1D 2_655 . . . -125.7(8) ?
O14D C16D O13D Na6 . . . 2_655 -30.3(15) ?
C15D C16D O13D Na6 . . . 2_655 148.0(10) ?
O13B C16B O14B Na1 . . . . 99.2(15) ?
C15B C16B O14B Na1 . . . . -79.5(16) ?
Na2 C16B O14B Na1 . . . . 98.4(12) ?
O13B C16B O14B Na2 . . . . 0.8(13) ?
C15B C16B O14B Na2 . . . . -177.9(9) ?
O13D C16D O14D Na4 . . . 2 112.4(13) ?
C15D C16D O14D Na4 . . . 2 -65.8(12) ?
Na6 C16D O14D Na4 2_655 . . 2 87.2(5) ?
O13D C16D O14D Na6 . . . 2_655 25.2(12) ?
C15D C16D O14D Na6 . . . 2_655 -153.1(11) ?
O16A C18A O15A Gd1A . . . . 161.7(8) ?
C17A C18A O15A Gd1A . . . . -16.7(12) ?
O16B C18B O15B Gd1B . . . . -162.8(8) ?
C17B C18B O15B Gd1B . . . . 14.9(12) ?
O16C C19C O15C Gd1C . . . . -146.4(12) ?
C18C C19C O15C Gd1C . . . . 28.7(18) ?
O16D C18D O15D Gd1D . . . . -162.3(8) ?
C17D C18D O15D Gd1D . . . . 15.7(11) ?
C24A C25A O25A Gd1A . . . . -2.0(13) ?
C26A C25A O25A Gd1A . . . . 117.8(9) ?
C24B C25B O25B Gd1B . . . . 8.5(11) ?
C26B C25B O25B Gd1B . . . . -113.7(9) ?
C26C C25C O25C Gd1C . . . . -114.7(11) ?
C24C C25C O25C Gd1C . . . . 6.5(16) ?
C26D C25D O25D Gd1D . . . . -116.2(8) ?
C24D C25D O25D Gd1D . . . . 5.1(10) ?
Na5 O81L S81A O81K . . . . -65.8(18) ?
Na5 O81L S81A O81M . . . . 63.9(19) ?
Na5 O81L S81A C81A . . . . 178.3(16) ?
C82A C81A S81A O81K . . . . 1.7(12) ?
C91A C81A S81A O81K . . . . 179.5(10) ?
C82A C81A S81A O81M . . . . -116.3(11) ?
C91A C81A S81A O81M . . . . 61.4(13) ?
C82A C81A S81A O81L . . . . 123.0(11) ?
C91A C81A S81A O81L . . . . -59.3(12) ?
Na7 O81E S81B O81F . . . . 128.1(7) ?
Na7 O81E S81B O81D . . . . -0.6(9) ?
Na7 O81E S81B C81B . . . . -116.5(7) ?
Na2 O81D S81B O81E . . . . 126.1(6) ?
Na1 O81D S81B O81E . . . . -50.6(10) ?
Na2 O81D S81B O81F . . . . -2.5(8) ?
Na1 O81D S81B O81F . . . . -179.2(8) ?
Na2 O81D S81B C81B . . . . -117.6(6) ?
Na1 O81D S81B C81B . . . . 65.7(10) ?
C82B C81B S81B O81E . . . . 130.5(8) ?
C94B C81B S81B O81E . . . . -52.1(8) ?
C82B C81B S81B O81F . . . . -109.5(8) ?
C94B C81B S81B O81F . . . . 67.8(8) ?
C82B C81B S81B O81D . . . . 10.3(9) ?
C94B C81B S81B O81D . . . . -172.3(7) ?
C82A C83A S83A O83M . . . . 124.8(12) ?
C93A C83A S83A O83M . . . . -54.6(13) ?
C82A C83A S83A O83K . . . . 5.4(13) ?
C93A C83A S83A O83K . . . . -174.0(11) ?
C82A C83A S83A O83L . . . . -117.5(12) ?
C93A C83A S83A O83L . . . . 63.0(12) ?
C87A C86A S86A O86M . . . . 116.(3) ?
C94A C86A S86A O86M . . . . -66.(3) ?
C87A C86A S86A O86L . . . . -124.(2) ?
C94A C86A S86A O86L . . . . 54.(2) ?
C87A C86A S86A O86K . . . . -5.(2) ?
C94A C86A S86A O86K . . . . 172.3(18) ?
C82B C83B S83B O83E . . . . 122.4(11) ?
C95B C83B S83B O83E . . . . -52.6(14) ?
C82B C83B S83B O83D . . . . 0.4(13) ?
C95B C83B S83B O83D . . . . -174.6(10) ?
C82B C83B S83B O83F . . . . -118.3(11) ?
C95B C83B S83B O83F . . . . 66.7(12) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3B H3BA O21W . 0.990000 2.620000 3.55(2) 155.700000 ?
C5B H5BB O81K . 0.990000 2.410000 3.143(16) 130.000000 ?
C8B H8BB O81K . 0.990000 2.540000 3.376(17) 142.100000 ?
C8C H8CB O83L 1_655 0.990000 2.450000 3.24(2) 136.700000 ?
C12D H12G O81F 1_655 0.990000 2.520000 3.241(12) 129.200000 ?
C15B H15D O17W . 0.990000 2.630000 3.448(18) 140.400000 ?
C24A H24B O25W 1_455 0.990000 2.410000 3.256(19) 142.700000 ?
C24B H24D O11B . 0.990000 2.590000 3.235(14) 123.200000 ?
C24D H24H O81E 1_655 0.990000 2.610000 3.511(13) 151.800000 ?
C25B H25B O23W 1_455 1.000000 2.610000 3.377(15) 133.800000 ?
C26B H26F O20W 3_566 0.980000 2.640000 3.479(16) 143.300000 ?
C82A H82A O81K . 0.950000 2.390000 2.860(18) 110.100000 ?
O12W H12X O15C 1_455 0.870(10) 2.43(8) 3.24(2) 155.(18) ?
O12W H12Y O83M . 0.870(10) 1.98(12) 2.64(2) 131.(14) ?
O17W H17X O20W 3_666 0.869(10) 1.97(2) 2.838(16) 173.(11) ?
O17W H17Y O18W . 0.870(10) 1.90(5) 2.747(16) 165.(16) ?
O19W H19X O14A 3_566 0.870(10) 2.14(5) 2.735(14) 125.(5) ?
O19W H19Y O83F^a 1_455 0.871(10) 2.15(9) 2.918(16) 147.(15) ?
O20W H20Y O17W 3_666 0.869(10) 2.17(13) 2.838(16) 133.(15) ?
O21W H21X O83D^a . 0.8700(12) 2.52(5) 3.28(2) 147.(7) ?
O23W H23X O16B 3_666 0.872(10) 1.87(5) 2.708(12) 160.(15) ?
O23W H23Y O16A 3_666 0.874(10) 1.93(8) 2.726(12) 151.(14) ?
O25W H25Y O83L 1_655 0.871(10) 1.96(2) 2.83(2) 177.(17) ?
O27W H27X O11D 1_455 0.869(10) 2.65(8) 3.404(11) 146.(12) ?
O28W H28X O20W 3_666 0.873(10) 1.97(2) 2.842(18) 177.(14) ?
O28W H28Y O83D^a . 0.871(10) 2.30(9) 2.978(17) 134.(11) ?
O28W H28Y S83B^a . 0.871(10) 2.95(6) 3.748(14) 153.(10) ?
O1W H1WA O15B 3_566 0.8600(11) 1.904(10) 2.763(9) 176.(6) ?
O1W H1WB O15W 3_566 0.8600(11) 1.974(18) 2.819(11) 167.(7) ?
O2W H2WA O15A 3_566 0.8600(10) 2.04(3) 2.847(9) 156.(7) ?
O2W H2WB O1W 3_566 0.8600(11) 2.42(4) 3.202(10) 151.(7) ?
O2W H2WA O15A 3_566 0.8600(10) 2.04(3) 2.847(9) 156.(7) ?
O3W H3WA O15C . 0.8614(10) 2.29(2) 2.728(10) 111.6(15) ?
O3W H3WB O4W 2_645 0.8614(10) 2.318(15) 3.013(10) 137.9(15) ?
O3W H3WB O11C . 0.8614(10) 2.42(2) 2.859(10) 112.2(16) ?
O3W H3WB O15D 2_645 0.8614(10) 1.987(16) 2.684(10) 137.(2) ?
O4W H4WA O15D . 0.8600(11) 2.35(6) 2.817(10) 114.(5) ?
O4W H4WA O25D . 0.8600(11) 2.27(7) 2.801(9) 120.(7) ?
N41 H41A O81M 1_455 0.880000 2.250000 3.13(3) 171.800000 ?
N43 H43A O28W 1_455 0.880000 2.220000 3.00(3) 146.500000 ?
N43 H43B O81K 1_455 0.880000 2.190000 3.06(3) 166.400000 ?
O11W H11J O21W . 0.950000 2.270000 2.75(2) 110.500000 ?
O13W H13I O83D^a . 0.950000 2.160000 2.99(2) 145.900000 ?
O13W H13I S83B^a . 0.950000 3.020000 3.734(18) 132.700000 ?
O13W H13J O14A 3_666 0.950000 2.130000 2.825(14) 128.700000 ?
O15W H15I O17W . 0.950000 2.230000 2.817(15) 119.200000 ?
O25A H25E O16B 3_566 0.950000 1.660000 2.597(11) 165.900000 ?
O25B H25F O16A 3_566 0.950000 1.670000 2.615(10) 171.000000 ?
O25C H25G O16D 2_645 0.950000 1.690000 2.627(12) 168.600000 ?
O25D H25H O12C 2_655 0.950000 1.680000 2.613(10) 167.700000 ?


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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;
