#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/41/1504112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1504112
loop_
_publ_author_name
'Huang, Wei-Hao'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Metal-ion-induced folding and dimerization of a glycoluril decamer in
 water.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3918
_journal_page_last               3921
_journal_paper_doi               10.1021/ol901539q
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C73 H105.74 F24 N40 Na3.33 O56.53'
_chemical_formula_structural
Na3.33(C57H60N40O20)(C2F3O2)3.33(C2F3O2H)4.67(H2O)20.5
_chemical_formula_sum            'C73 H105.74 F24 N40 Na3.33 O56.53'
_chemical_formula_weight         2980.79
_chemical_name_common
Na3.33(C57H60N40O20)(TFA)3.33(TFAH)4.67(H2O)20.5
_chemical_name_systematic
;
Na3.33(C57H60N40O20)(TFA)3.33(TFAH)4.67(H2O)20.5
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 124.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.867(2)
_cell_length_b                   16.7960(7)
_cell_length_c                   36.2025(15)
_cell_measurement_reflns_used    8972
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      2.3
_cell_volume                     26089.2(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      606,606,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0032162
_diffrn_orient_matrix_UB_12      -0.0010990
_diffrn_orient_matrix_UB_13      -0.0299426
_diffrn_orient_matrix_UB_21      -0.0230620
_diffrn_orient_matrix_UB_22      0.0027407
_diffrn_orient_matrix_UB_23      -0.0147793
_diffrn_orient_matrix_UB_31      0.0010021
_diffrn_orient_matrix_UB_32      0.0594646
_diffrn_orient_matrix_UB_33      0.0001307
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58463
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.60
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             13829
_exptl_crystal_id                'Isaacs/WeiHuang compound #3 Na'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Water and TFA molecules were highly disordered including those 
coordinating sodium and were removed from the structure refinement
(experimental reflection data) using SQUEEZE procedure from Platon
software package.
;
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         12146
_refine_ls_number_restraints     1813
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.02P)²+68.5P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                5780
_reflns_number_total             12146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901539q_si_002.cif
_cod_data_source_block           1531
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        26089.1(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1504112
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_total_frames-ccd 1818
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.950
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 15.2
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Na1 Na 0.32507(8) 0.5150(2) 0.61491(9) 0.1302(12) Uani 0.866(3) 1 d PU 1
Na2 Na 0.42849(8) 0.6550(2) 0.74833(11) 0.1364(12) Uani 0.866(3) 1 d PU 1
Na3 Na 0.38628(18) 0.4861(5) 0.4306(2) 0.149(3) Uani 0.577(8) 1 d PU 1
Na4 Na 0.3835(3) 0.7711(8) 0.4365(4) 0.149(3) Uani 0.248(5) 1 d PU 1
Na1A Na 0.3563(5) 0.7527(13) 0.6640(6) 0.1302(12) Uani 0.134(3) 1 d PU 2
Na2A Na 0.6005(5) 0.4674(13) 0.7895(7) 0.1364(12) Uani 0.134(3) 1 d PU 2
Na3A Na 0.4044(3) 0.4398(7) 0.4456(3) 0.149(3) Uani 0.385(7) 1 d PU 2
Na4A Na 0.6228(6) 0.3882(15) 0.5802(7) 0.149(3) Uani 0.127(5) 1 d PU 2
C1AB C 0.45844(18) 0.4102(5) 0.6020(3) 0.128(3) Uani 1 1 d . .
H1A1 H 0.4615 0.4451 0.5831 0.154 Uiso 1 1 calc R .
H1A2 H 0.4633 0.4410 0.6281 0.154 Uiso 1 1 calc R .
N10A N 0.40691(12) 0.3885(3) 0.62451(16) 0.1207(19) Uani 1 1 d DU .
H10A H 0.4219 0.4102 0.6492 0.145 Uiso 1 1 calc R .
C11A C 0.41163(13) 0.3400(4) 0.59581(19) 0.105(2) Uani 1 1 d DU .
H11A H 0.4236 0.2909 0.6109 0.126 Uiso 1 1 calc R .
N12A N 0.42473(13) 0.3844(3) 0.57625(19) 0.1145(18) Uani 1 1 d DU .
O13A O 0.36572(11) 0.4301(3) 0.62697(15) 0.1307(17) Uani 1 1 d DU .
C14A C 0.37611(15) 0.3960(4) 0.6081(2) 0.112(2) Uani 1 1 d DU .
C15A C 0.40514(15) 0.3900(4) 0.5312(2) 0.109(2) Uani 1 1 d DU .
O16A O 0.41215(11) 0.4185(3) 0.50688(16) 0.1364(18) Uani 1 1 d DU .
N17A N 0.35915(12) 0.3606(3) 0.56752(17) 0.1062(16) Uani 1 1 d DU .
C18A C 0.37822(13) 0.3219(3) 0.55523(18) 0.0998(18) Uani 1 1 d DU .
H18A H 0.3741 0.2639 0.5507 0.120 Uiso 1 1 calc R .
N19A N 0.37718(12) 0.3580(3) 0.51871(16) 0.1071(16) Uani 1 1 d DU .
C20A C 0.32535(14) 0.3524(4) 0.5422(2) 0.122(2) Uani 1 1 d DU .
H20A H 0.3186 0.3596 0.5624 0.147 Uiso 1 1 calc R .
H20B H 0.3196 0.2983 0.5300 0.147 Uiso 1 1 calc R .
C21A C 0.35140(14) 0.3488(4) 0.47287(18) 0.105(2) Uani 1 1 d DU .
H21A H 0.3594 0.3511 0.4539 0.126 Uiso 1 1 calc R .
H21B H 0.3423 0.2958 0.4692 0.126 Uiso 1 1 calc R .
N22A N 0.30867(11) 0.4103(3) 0.50507(16) 0.0993(16) Uani 1 1 d DU .
C23A C 0.30127(14) 0.3982(4) 0.4611(2) 0.115(2) Uani 1 1 d DU .
H23A H 0.2898 0.3478 0.4478 0.138 Uiso 1 1 calc R .
N24A N 0.32744(13) 0.4063(3) 0.45744(18) 0.1099(17) Uani 1 1 d DU .
O25A O 0.29425(11) 0.4963(3) 0.53955(16) 0.1201(16) Uani 1 1 d DU .
C26A C 0.29399(15) 0.4756(4) 0.5073(2) 0.105(2) Uani 1 1 d DU .
C27A C 0.32714(17) 0.4763(5) 0.4377(2) 0.124(3) Uani 1 1 d DU .
O28A O 0.34641(14) 0.4971(3) 0.43025(19) 0.160(2) Uani 1 1 d DU .
N29A N 0.27738(11) 0.5111(3) 0.46670(17) 0.1037(16) Uani 1 1 d DU .
C30A C 0.28149(15) 0.4713(4) 0.4348(2) 0.129(2) Uani 1 1 d DU .
H30A H 0.2612 0.4555 0.4077 0.155 Uiso 1 1 calc R .
N31A N 0.30024(15) 0.5150(4) 0.42394(18) 0.129(2) Uani 1 1 d DU .
C32A C 0.25656(15) 0.5770(4) 0.4565(2) 0.124(2) Uani 1 1 d DU .
H32A H 0.2375 0.5684 0.4268 0.148 Uiso 1 1 calc R .
H32B H 0.2508 0.5770 0.4781 0.148 Uiso 1 1 calc R .
C33A C 0.28957(19) 0.5831(4) 0.3947(2) 0.146(3) Uani 1 1 d DU .
H33A H 0.3013 0.5858 0.3809 0.176 Uiso 1 1 calc R .
H33B H 0.2676 0.5751 0.3707 0.176 Uiso 1 1 calc R .
N34A N 0.26864(12) 0.6531(4) 0.45721(19) 0.1155(18) Uani 1 1 d DU .
C35A C 0.26919(15) 0.6874(4) 0.4215(2) 0.128(2) Uani 1 1 d DU .
H35A H 0.2483 0.6855 0.3931 0.153 Uiso 1 1 calc R .
N36A N 0.29268(15) 0.6573(4) 0.4159(2) 0.139(2) Uani 1 1 d DU .
O37A O 0.28041(10) 0.6911(3) 0.52577(15) 0.1081(14) Uani 1 1 d DU .
C38A C 0.27909(15) 0.7045(4) 0.4921(2) 0.103(2) Uani 1 1 d DU .
C39A C 0.31366(17) 0.7152(5) 0.4224(3) 0.128(3) Uani 1 1 d DU .
O40A O 0.33420(14) 0.7072(3) 0.41613(18) 0.165(2) Uani 1 1 d DU .
N41A N 0.28638(12) 0.7746(4) 0.48149(18) 0.1106(17) Uani 1 1 d DU .
C42A C 0.27963(15) 0.7739(4) 0.4366(2) 0.130(2) Uani 1 1 d DU .
H42A H 0.2631 0.8125 0.4167 0.155 Uiso 1 1 calc R .
N43A N 0.30671(14) 0.7834(4) 0.4356(2) 0.1294(19) Uani 1 1 d DU .
C44A C 0.29143(15) 0.8467(4) 0.5068(2) 0.117(2) Uani 1 1 d DU .
H44A H 0.2846 0.8376 0.5268 0.140 Uiso 1 1 calc R .
H44B H 0.2785 0.8894 0.4860 0.140 Uiso 1 1 calc R .
C45A C 0.32393(18) 0.8566(4) 0.4434(3) 0.137(2) Uani 1 1 d DU .
H45A H 0.3353 0.8518 0.4293 0.164 Uiso 1 1 calc R .
H45B H 0.3089 0.9001 0.4285 0.164 Uiso 1 1 calc R .
N46A N 0.32373(13) 0.8724(3) 0.53302(19) 0.1129(17) Uani 1 1 d DU .
C47A C 0.33872(14) 0.9203(4) 0.5172(2) 0.120(2) Uani 1 1 d DU .
H47A H 0.3271 0.9702 0.5032 0.143 Uiso 1 1 calc R .
N48A N 0.34535(13) 0.8782(3) 0.48856(19) 0.1203(18) Uani 1 1 d DU .
O49A O 0.33513(11) 0.8278(3) 0.60054(15) 0.1312(17) Uani 1 1 d DU .
C50A C 0.34266(16) 0.8608(4) 0.5780(2) 0.107(2) Uani 1 1 d DU .
C51A C 0.37677(15) 0.8695(4) 0.5080(2) 0.114(2) Uani 1 1 d DU .
O52A O 0.38811(11) 0.8366(3) 0.49052(16) 0.149(2) Uani 1 1 d DU .
N53A N 0.37026(12) 0.8978(3) 0.59401(18) 0.1054(16) Uani 1 1 d DU .
C54A C 0.37134(13) 0.9368(4) 0.5590(2) 0.113(2) Uani 1 1 d DU .
H54A H 0.3752 0.9946 0.5647 0.135 Uiso 1 1 calc R .
N55A N 0.39201(12) 0.9014(4) 0.54972(19) 0.1172(19) Uani 1 1 d DU .
C56A C 0.39429(15) 0.9060(4) 0.6415(2) 0.124(2) Uani 1 1 d DU .
H56A H 0.4007 0.9620 0.6474 0.149 Uiso 1 1 calc R .
H56B H 0.3849 0.8933 0.6579 0.149 Uiso 1 1 calc R .
C57A C 0.42501(14) 0.9140(5) 0.5762(2) 0.134(3) Uani 1 1 d DU .
H57A H 0.4328 0.9071 0.5572 0.160 Uiso 1 1 calc R .
H57B H 0.4292 0.9691 0.5869 0.160 Uiso 1 1 calc R .
N58A N 0.42068(12) 0.8603(4) 0.65868(19) 0.1132(18) Uani 1 1 d DU .
C59A C 0.44616(15) 0.8782(4) 0.6551(2) 0.125(2) Uani 1 1 d DU .
H59A H 0.4538 0.9332 0.6653 0.150 Uiso 1 1 calc R .
N60A N 0.44160(13) 0.8629(4) 0.61294(19) 0.1187(18) Uani 1 1 d DU .
O61A O 0.40911(12) 0.7692(3) 0.69483(18) 0.1492(19) Uani 1 1 d DU .
C62A C 0.42686(17) 0.7984(5) 0.6867(3) 0.132(3) Uani 1 1 d DU .
C63A C 0.45761(17) 0.7968(5) 0.6140(2) 0.137(3) Uani 1 1 d DU .
O64A O 0.45761(11) 0.7696(3) 0.58322(17) 0.1430(19) Uani 1 1 d DU .
N65A N 0.45671(15) 0.7767(4) 0.7055(2) 0.167(3) Uani 1 1 d DU .
H65A H 0.4663 0.7423 0.7271 0.200 Uiso 1 1 calc R .
C66A C 0.47123(16) 0.8168(5) 0.6859(2) 0.150(3) Uani 1 1 d DU .
H66A H 0.4909 0.8432 0.7091 0.180 Uiso 1 1 calc R .
N67A N 0.47530(14) 0.7704(4) 0.6567(2) 0.141(2) Uani 1 1 d DU .
H67A H 0.4878 0.7296 0.6653 0.170 Uiso 1 1 calc R .
N10B N 0.48582(13) 0.3230(4) 0.55601(17) 0.141(2) Uani 1 1 d DU .
H10B H 0.4739 0.3575 0.5354 0.169 Uiso 1 1 calc R .
C11B C 0.47897(14) 0.2904(4) 0.58613(19) 0.119(2) Uani 1 1 d DU .
H11B H 0.4596 0.2583 0.5701 0.142 Uiso 1 1 calc R .
N12B N 0.47898(12) 0.3458(3) 0.61607(17) 0.1052(17) Uani 1 1 d DU .
O13B O 0.52279(12) 0.3097(4) 0.54051(16) 0.182(3) Uani 1 1 d DU .
C14B C 0.51270(16) 0.2946(5) 0.5629(2) 0.141(3) Uani 1 1 d DU .
C15B C 0.50410(15) 0.3375(4) 0.6590(2) 0.102(2) Uani 1 1 d DU .
O16B O 0.50872(10) 0.3760(3) 0.69062(14) 0.1184(15) Uani 1 1 d DU .
N17B N 0.52584(11) 0.2452(3) 0.59849(18) 0.1167(18) Uani 1 1 d DU .
C18B C 0.50776(13) 0.2382(4) 0.61782(18) 0.117(2) Uani 1 1 d DU .
H18B H 0.5019 0.1823 0.6183 0.140 Uiso 1 1 calc R .
N19B N 0.52152(11) 0.2755(3) 0.66017(16) 0.1028(16) Uani 1 1 d DU .
C20B C 0.55276(14) 0.1969(4) 0.6112(2) 0.139(3) Uani 1 1 d DU .
H20C H 0.5489 0.1424 0.6165 0.166 Uiso 1 1 calc R .
H20D H 0.5551 0.1955 0.5862 0.166 Uiso 1 1 calc R .
C21B C 0.54648(14) 0.2409(4) 0.7011(2) 0.114(2) Uani 1 1 d DU .
H21C H 0.5454 0.2613 0.7256 0.137 Uiso 1 1 calc R .
H21D H 0.5433 0.1832 0.6997 0.137 Uiso 1 1 calc R .
N22B N 0.58122(12) 0.2241(3) 0.64997(18) 0.1067(17) Uani 1 1 d DU .
C23B C 0.59152(13) 0.2092(4) 0.6951(2) 0.115(2) Uani 1 1 d DU .
H23B H 0.5905 0.1517 0.7002 0.138 Uiso 1 1 calc R .
N24B N 0.57680(12) 0.2557(3) 0.71155(17) 0.1094(18) Uani 1 1 d DU .
O25B O 0.60097(11) 0.2782(3) 0.61204(15) 0.1298(17) Uani 1 1 d DU .
C26B C 0.60360(15) 0.2591(4) 0.6465(2) 0.112(2) Uani 1 1 d DU .
C27B C 0.59652(15) 0.3084(4) 0.7435(2) 0.115(2) Uani 1 1 d DU .
O28B O 0.59047(10) 0.3536(3) 0.76426(15) 0.1270(17) Uani 1 1 d DU .
N29B N 0.62905(11) 0.2685(3) 0.68844(18) 0.1119(18) Uani 1 1 d DU .
C30B C 0.62524(13) 0.2392(4) 0.72262(19) 0.111(2) Uani 1 1 d DU .
H30B H 0.6403 0.1964 0.7407 0.133 Uiso 1 1 calc R .
N31B N 0.62493(12) 0.3007(3) 0.74975(17) 0.1154(18) Uani 1 1 d DU .
C32B C 0.65877(14) 0.2971(5) 0.6979(2) 0.132(2) Uani 1 1 d DU .
H32C H 0.6755 0.2630 0.7208 0.158 Uiso 1 1 calc R .
H32D H 0.6586 0.2920 0.6707 0.158 Uiso 1 1 calc R .
C33B C 0.65232(15) 0.3370(5) 0.7879(2) 0.131(2) Uani 1 1 d DU .
H33C H 0.6690 0.2971 0.8025 0.157 Uiso 1 1 calc R .
H33D H 0.6475 0.3530 0.8094 0.157 Uiso 1 1 calc R .
N34B N 0.66582(12) 0.3792(3) 0.71297(18) 0.1093(17) Uani 1 1 d DU .
C35B C 0.68247(14) 0.4025(4) 0.75919(18) 0.1060(19) Uani 1 1 d DU .
H35B H 0.7013 0.3696 0.7782 0.127 Uiso 1 1 calc R .
N36B N 0.66381(13) 0.4065(4) 0.77696(17) 0.1115(18) Uani 1 1 d DU .
O37B O 0.65091(13) 0.4346(3) 0.64576(16) 0.154(2) Uani 1 1 d DU .
C38B C 0.66318(16) 0.4398(4) 0.6860(2) 0.115(2) Uani 1 1 d DU .
C39B C 0.66036(15) 0.4817(4) 0.7871(2) 0.110(2) Uani 1 1 d DU .
O40B O 0.64760(10) 0.5008(3) 0.80543(13) 0.1247(16) Uani 1 1 d DU .
N41B N 0.67716(12) 0.5052(3) 0.71146(17) 0.1067(16) Uani 1 1 d DU .
C42B C 0.69080(13) 0.4900(3) 0.75849(18) 0.1004(18) Uani 1 1 d DU .
H42B H 0.7136 0.4983 0.7766 0.120 Uiso 1 1 calc R .
N43B N 0.67654(12) 0.5303(3) 0.77713(16) 0.1060(16) Uani 1 1 d DU .
C44B C 0.68282(16) 0.5755(4) 0.6938(2) 0.123(2) Uani 1 1 d DU .
H44C H 0.7045 0.5923 0.7147 0.147 Uiso 1 1 calc R .
H44D H 0.6801 0.5617 0.6655 0.147 Uiso 1 1 calc R .
C45B C 0.67985(16) 0.6142(4) 0.7875(2) 0.123(2) Uani 1 1 d DU .
H45C H 0.7015 0.6300 0.8003 0.148 Uiso 1 1 calc R .
H45D H 0.6755 0.6234 0.8103 0.148 Uiso 1 1 calc R .
N46B N 0.66339(13) 0.6386(4) 0.68657(18) 0.1160(18) Uani 1 1 d DU .
C47B C 0.66705(13) 0.6929(4) 0.71928(19) 0.1082(19) Uani 1 1 d DU .
H47B H 0.6882 0.7166 0.7361 0.130 Uiso 1 1 calc R .
N48B N 0.65934(13) 0.6639(3) 0.74911(17) 0.1073(17) Uani 1 1 d DU .
O49B O 0.63203(11) 0.6283(3) 0.60954(15) 0.1315(17) Uani 1 1 d DU .
C50B C 0.64008(15) 0.6615(4) 0.6444(2) 0.106(2) Uani 1 1 d DU .
C51B C 0.63353(15) 0.6995(4) 0.7428(2) 0.103(2) Uani 1 1 d DU .
O52B O 0.62271(11) 0.6885(3) 0.76480(14) 0.1251(17) Uani 1 1 d DU .
N53B N 0.62822(12) 0.7320(3) 0.64689(16) 0.1056(16) Uani 1 1 d DU .
C54B C 0.64188(13) 0.7576(4) 0.69250(18) 0.1055(19) Uani 1 1 d DU .
H54B H 0.6513 0.8112 0.6979 0.127 Uiso 1 1 calc R .
N55B N 0.62224(12) 0.7524(3) 0.70846(16) 0.1032(16) Uani 1 1 d DU .
C56B C 0.60484(16) 0.7765(4) 0.6073(2) 0.121(2) Uani 1 1 d DU .
H56C H 0.6100 0.8333 0.6126 0.146 Uiso 1 1 calc R .
H56D H 0.6057 0.7600 0.5821 0.146 Uiso 1 1 calc R .
C57B C 0.59764(14) 0.8084(4) 0.6970(2) 0.108(2) Uani 1 1 d DU .
H57C H 0.5948 0.8109 0.7215 0.130 Uiso 1 1 calc R .
H57D H 0.6040 0.8614 0.6937 0.130 Uiso 1 1 calc R .
N58B N 0.57441(13) 0.7658(3) 0.59585(18) 0.1103(18) Uani 1 1 d DU .
C59B C 0.55990(14) 0.8104(4) 0.61322(19) 0.118(2) Uani 1 1 d DU .
H59B H 0.5626 0.8684 0.6115 0.141 Uiso 1 1 calc R .
N60B N 0.56838(12) 0.7884(3) 0.65652(17) 0.1081(17) Uani 1 1 d DU .
O61B O 0.55958(12) 0.6761(4) 0.53881(16) 0.160(2) Uani 1 1 d DU .
C62B C 0.55411(18) 0.7185(5) 0.5611(2) 0.138(3) Uani 1 1 d DU .
C63B C 0.54473(16) 0.7505(4) 0.6557(2) 0.107(2) Uani 1 1 d DU .
O64B O 0.54556(12) 0.7270(3) 0.68792(17) 0.1392(19) Uani 1 1 d DU .
N65B N 0.52509(14) 0.7330(5) 0.55157(19) 0.175(3) Uani 1 1 d DU .
H65B H 0.5082 0.7121 0.5289 0.210 Uiso 1 1 calc R .
C66B C 0.52529(14) 0.7871(4) 0.5833(2) 0.136(3) Uani 1 1 d DU .
H66B H 0.5116 0.8338 0.5685 0.163 Uiso 1 1 calc R .
N67B N 0.51949(13) 0.7486(4) 0.6128(2) 0.127(2) Uani 1 1 d DU .
H67B H 0.5018 0.7264 0.6044 0.153 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O25A Na1 O13A 95.22(18) . .
O25A Na1 O40B 164.9(2) . 2_656
O13A Na1 O40B 81.72(18) . 2_656
O64B Na2 O52B 91.93(18) 2_656 2_656
O64B Na2 O61A 97.5(2) 2_656 .
O52B Na2 O61A 75.93(19) 2_656 .
O28A Na3 O49B 90.9(3) . 5_666
O28A Na3 O16A 87.8(3) . .
O49B Na3 O16A 95.3(3) 5_666 .
O28A Na3 O37B 79.1(3) . 5_666
O49B Na3 O37B 87.8(3) 5_666 5_666
O16A Na3 O37B 166.6(4) . 5_666
O52A Na4 O25B 156.5(7) . 5_666
O52A Na4 O40A 93.5(5) . .
O25B Na4 O40A 109.9(5) 5_666 .
N12B C1AB N12A 112.6(6) . .
C14A N10A C11A 111.6(5) . .
N12A C11A N10A 112.3(5) . .
N12A C11A C18A 102.8(4) . .
N10A C11A C18A 104.0(4) . .
C15A N12A C11A 112.8(5) . .
C15A N12A C1AB 123.2(5) . .
C11A N12A C1AB 123.3(5) . .
C14A O13A Na1 143.3(4) . .
O13A C14A N17A 126.1(6) . .
O13A C14A N10A 125.1(6) . .
N17A C14A N10A 108.8(5) . .
O16A C15A N12A 124.6(6) . .
O16A C15A N19A 127.4(6) . .
N12A C15A N19A 108.0(5) . .
C15A O16A Na3 139.7(5) . .
C14A N17A C18A 113.0(5) . .
C14A N17A C20A 122.9(5) . .
C18A N17A C20A 123.5(5) . .
N19A C18A N17A 114.6(5) . .
N19A C18A C11A 103.6(4) . .
N17A C18A C11A 102.4(4) . .
C15A N19A C18A 112.4(5) . .
C15A N19A C21A 123.4(5) . .
C18A N19A C21A 123.3(5) . .
N17A C20A N22A 113.1(5) . .
N24A C21A N19A 114.9(5) . .
C26A N22A C23A 111.8(5) . .
C26A N22A C20A 122.4(5) . .
C23A N22A C20A 124.9(5) . .
N22A C23A N24A 114.3(5) . .
N22A C23A C30A 104.1(4) . .
N24A C23A C30A 101.8(5) . .
C27A N24A C21A 122.7(6) . .
C27A N24A C23A 113.1(5) . .
C21A N24A C23A 124.2(5) . .
C26A O25A Na1 144.4(5) . .
O25A C26A N29A 125.2(6) . .
O25A C26A N22A 125.7(6) . .
N29A C26A N22A 109.0(5) . .
O28A C27A N31A 125.5(7) . .
O28A C27A N24A 126.1(7) . .
N31A C27A N24A 108.1(5) . .
C27A O28A Na3 155.5(6) . .
C26A N29A C32A 122.9(5) . .
C26A N29A C30A 111.9(5) . .
C32A N29A C30A 125.1(5) . .
N31A C30A N29A 114.1(5) . .
N31A C30A C23A 104.9(5) . .
N29A C30A C23A 102.8(4) . .
C27A N31A C30A 111.7(5) . .
C27A N31A C33A 122.8(6) . .
C30A N31A C33A 124.5(6) . .
N34A C32A N29A 115.3(6) . .
N36A C33A N31A 114.6(6) . .
C38A N34A C32A 121.9(6) . .
C38A N34A C35A 112.4(5) . .
C32A N34A C35A 125.5(6) . .
N34A C35A N36A 115.8(6) . .
N34A C35A C42A 104.0(5) . .
N36A C35A C42A 103.0(5) . .
C39A N36A C33A 123.1(6) . .
C39A N36A C35A 112.4(6) . .
C33A N36A C35A 122.5(6) . .
O37A C38A N41A 125.7(6) . .
O37A C38A N34A 125.8(7) . .
N41A C38A N34A 108.5(5) . .
O40A C39A N43A 126.2(7) . .
O40A C39A N36A 125.6(7) . .
N43A C39A N36A 108.2(6) . .
C39A O40A Na4 139.9(6) . .
C38A N41A C44A 121.8(5) . .
C38A N41A C42A 112.2(5) . .
C44A N41A C42A 123.7(5) . .
N43A C42A N41A 113.8(5) . .
N43A C42A C35A 104.5(5) . .
N41A C42A C35A 102.7(5) . .
C39A N43A C42A 111.7(5) . .
C39A N43A C45A 121.7(6) . .
C42A N43A C45A 126.3(6) . .
N41A C44A N46A 113.3(5) . .
N48A C45A N43A 116.3(7) . .
C50A N46A C47A 111.6(5) . .
C50A N46A C44A 122.1(5) . .
C47A N46A C44A 125.9(5) . .
N46A C47A N48A 114.2(5) . .
N46A C47A C54A 104.5(4) . .
N48A C47A C54A 102.8(5) . .
C51A N48A C45A 120.2(6) . .
C51A N48A C47A 112.1(5) . .
C45A N48A C47A 127.2(6) . .
O49A C50A N53A 125.6(6) . .
O49A C50A N46A 125.4(6) . .
N53A C50A N46A 108.8(5) . .
O52A C51A N55A 127.5(6) . .
O52A C51A N48A 124.4(6) . .
N55A C51A N48A 108.1(5) . .
C51A O52A Na4 151.0(6) . .
C50A N53A C54A 112.5(5) . .
C50A N53A C56A 123.0(5) . .
C54A N53A C56A 124.0(5) . .
N55A C54A N53A 114.9(5) . .
N55A C54A C47A 104.5(5) . .
N53A C54A C47A 102.6(4) . .
C51A N55A C54A 112.5(5) . .
C51A N55A C57A 122.2(5) . .
C54A N55A C57A 123.8(5) . .
N58A C56A N53A 117.1(6) . .
N60A C57A N55A 114.3(6) . .
C62A N58A C56A 121.5(6) . .
C62A N58A C59A 112.7(5) . .
C56A N58A C59A 125.2(6) . .
N60A C59A N58A 116.8(6) . .
N60A C59A C66A 102.6(5) . .
N58A C59A C66A 103.9(5) . .
C63A N60A C57A 124.2(6) . .
C63A N60A C59A 112.3(5) . .
C57A N60A C59A 123.3(6) . .
C62A O61A Na2 117.9(5) . .
O61A C62A N65A 125.5(7) . .
O61A C62A N58A 126.6(7) . .
N65A C62A N58A 107.8(6) . .
O64A C63A N67A 125.4(7) . .
O64A C63A N60A 126.4(7) . .
N67A C63A N60A 108.0(5) . .
C62A N65A C66A 113.1(5) . .
N67A C66A N65A 116.2(7) . .
N67A C66A C59A 104.3(5) . .
N65A C66A C59A 101.8(5) . .
C63A N67A C66A 112.3(5) . .
C14B N10B C11B 113.3(5) . .
N12B C11B N10B 115.7(6) . .
N12B C11B C18B 102.6(4) . .
N10B C11B C18B 103.4(4) . .
C15B N12B C1AB 122.6(6) . .
C15B N12B C11B 113.0(5) . .
C1AB N12B C11B 123.5(5) . .
O13B C14B N17B 126.2(7) . .
O13B C14B N10B 126.1(7) . .
N17B C14B N10B 107.8(5) . .
O16B C15B N12B 125.2(6) . .
O16B C15B N19B 126.9(6) . .
N12B C15B N19B 107.8(5) . .
C14B N17B C20B 121.7(5) . .
C14B N17B C18B 113.1(5) . .
C20B N17B C18B 124.6(5) . .
N19B C18B N17B 114.4(5) . .
N19B C18B C11B 103.9(4) . .
N17B C18B C11B 102.2(4) . .
C15B N19B C18B 112.4(5) . .
C15B N19B C21B 122.6(5) . .
C18B N19B C21B 123.5(5) . .
N22B C20B N17B 114.5(5) . .
N24B C21B N19B 115.2(5) . .
C26B N22B C20B 120.7(6) . .
C26B N22B C23B 112.9(5) . .
C20B N22B C23B 125.9(6) . .
N22B C23B N24B 115.8(5) . .
N22B C23B C30B 104.0(5) . .
N24B C23B C30B 103.3(5) . .
C27B N24B C21B 122.3(5) . .
C27B N24B C23B 112.8(5) . .
C21B N24B C23B 124.3(5) . .
C26B O25B Na4 138.7(6) . 5_666
O25B C26B N29B 126.6(6) . .
O25B C26B N22B 126.4(6) . .
N29B C26B N22B 106.9(5) . .
O28B C27B N24B 126.6(6) . .
O28B C27B N31B 125.5(6) . .
N24B C27B N31B 107.9(5) . .
C26B N29B C30B 113.9(5) . .
C26B N29B C32B 122.6(5) . .
C30B N29B C32B 123.1(5) . .
N31B C30B N29B 113.7(5) . .
N31B C30B C23B 103.6(4) . .
N29B C30B C23B 102.2(4) . .
C27B N31B C30B 112.4(5) . .
C27B N31B C33B 120.5(5) . .
C30B N31B C33B 125.2(5) . .
N34B C32B N29B 114.2(6) . .
N31B C33B N36B 114.0(6) . .
C38B N34B C35B 112.5(5) . .
C38B N34B C32B 122.4(6) . .
C35B N34B C32B 123.8(6) . .
N36B C35B N34B 114.7(5) . .
N36B C35B C42B 103.3(4) . .
N34B C35B C42B 103.4(4) . .
C39B N36B C35B 113.0(5) . .
C39B N36B C33B 122.3(6) . .
C35B N36B C33B 124.4(6) . .
C38B O37B Na3 141.9(5) . 5_666
O37B C38B N41B 126.3(6) . .
O37B C38B N34B 125.1(6) . .
N41B C38B N34B 108.5(5) . .
O40B C39B N36B 126.1(6) . .
O40B C39B N43B 126.4(6) . .
N36B C39B N43B 107.1(5) . .
C39B O40B Na1 123.1(4) . 2_656
C38B N41B C44B 121.6(5) . .
C38B N41B C42B 112.2(5) . .
C44B N41B C42B 125.0(5) . .
N43B C42B N41B 115.6(5) . .
N43B C42B C35B 102.8(4) . .
N41B C42B C35B 103.3(4) . .
C39B N43B C42B 113.8(5) . .
C39B N43B C45B 121.3(5) . .
C42B N43B C45B 124.8(5) . .
N46B C44B N41B 113.6(6) . .
N43B C45B N48B 113.4(5) . .
C50B N46B C44B 121.4(6) . .
C50B N46B C47B 111.7(5) . .
C44B N46B C47B 126.4(6) . .
N46B C47B N48B 116.6(5) . .
N46B C47B C54B 105.0(4) . .
N48B C47B C54B 102.5(4) . .
C51B N48B C47B 112.8(5) . .
C51B N48B C45B 122.4(5) . .
C47B N48B C45B 123.7(5) . .
C50B O49B Na3 145.8(5) . 5_666
O49B C50B N53B 124.2(6) . .
O49B C50B N46B 127.0(6) . .
N53B C50B N46B 108.7(5) . .
O52B C51B N55B 125.1(6) . .
O52B C51B N48B 126.3(6) . .
N55B C51B N48B 108.5(5) . .
C51B O52B Na2 138.1(5) . 2_656
C50B N53B C54B 112.6(5) . .
C50B N53B C56B 122.5(5) . .
C54B N53B C56B 124.8(5) . .
N55B C54B N53B 116.1(5) . .
N55B C54B C47B 104.2(4) . .
N53B C54B C47B 101.8(4) . .
C51B N55B C54B 111.7(5) . .
C51B N55B C57B 123.0(5) . .
C54B N55B C57B 123.9(5) . .
N58B C56B N53B 113.8(5) . .
N60B C57B N55B 113.4(5) . .
C62B N58B C56B 120.6(6) . .
C62B N58B C59B 112.9(5) . .
C56B N58B C59B 125.8(6) . .
N60B C59B N58B 115.8(5) . .
N60B C59B C66B 103.0(5) . .
N58B C59B C66B 104.5(5) . .
C63B N60B C59B 112.4(5) . .
C63B N60B C57B 123.5(5) . .
C59B N60B C57B 124.0(5) . .
O61B C62B N58B 127.4(7) . .
O61B C62B N65B 124.7(7) . .
N58B C62B N65B 107.5(5) . .
O64B C63B N67B 125.8(7) . .
O64B C63B N60B 125.9(7) . .
N67B C63B N60B 108.1(5) . .
C63B O64B Na2 146.9(5) . 2_656
C62B N65B C66B 113.1(5) . .
N67B C66B N65B 113.5(6) . .
N67B C66B C59B 104.1(5) . .
N65B C66B C59B 101.6(5) . .
C63B N67B C66B 112.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O25A 2.279(6) .
Na1 O13A 2.373(5) .
Na1 O40B 2.406(5) 2_656
Na2 O64B 2.260(6) 2_656
Na2 O52B 2.485(6) 2_656
Na2 O61A 2.500(6) .
Na3 O28A 2.070(9) .
Na3 O49B 2.269(9) 5_666
Na3 O16A 2.560(8) .
Na3 O37B 2.673(9) 5_666
Na4 O52A 2.137(13) .
Na4 O25B 2.451(13) 5_666
Na4 O40A 2.473(14) .
C1AB N12B 1.398(7) .
C1AB N12A 1.511(8) .
N10A C14A 1.361(5) .
N10A C11A 1.445(5) .
C11A N12A 1.436(5) .
C11A C18A 1.547(6) .
N12A C15A 1.357(6) .
O13A C14A 1.225(5) .
C14A N17A 1.353(5) .
C15A O16A 1.223(5) .
C15A N19A 1.364(5) .
N17A C18A 1.447(5) .
N17A C20A 1.458(5) .
C18A N19A 1.428(5) .
N19A C21A 1.439(5) .
C20A N22A 1.481(7) .
C21A N24A 1.418(7) .
N22A C26A 1.363(5) .
N22A C23A 1.428(5) .
C23A N24A 1.441(5) .
C23A C30A 1.538(6) .
N24A C27A 1.371(6) .
O25A C26A 1.211(5) .
C26A N29A 1.354(5) .
C27A O28A 1.224(5) .
C27A N31A 1.355(6) .
N29A C32A 1.443(5) .
N29A C30A 1.448(5) .
C30A N31A 1.439(6) .
N31A C33A 1.441(6) .
C32A N34A 1.417(8) .
C33A N36A 1.427(8) .
N34A C38A 1.366(6) .
N34A C35A 1.430(6) .
C35A N36A 1.434(6) .
C35A C42A 1.540(6) .
N36A C39A 1.378(6) .
O37A C38A 1.203(5) .
C38A N41A 1.356(6) .
C39A O40A 1.214(5) .
C39A N43A 1.365(6) .
N41A C44A 1.449(5) .
N41A C42A 1.458(5) .
C42A N43A 1.435(5) .
N43A C45A 1.450(6) .
C44A N46A 1.452(7) .
C45A N48A 1.412(8) .
N46A C50A 1.364(5) .
N46A C47A 1.442(5) .
C47A N48A 1.446(5) .
C47A C54A 1.535(6) .
N48A C51A 1.372(6) .
O49A C50A 1.217(5) .
C50A N53A 1.356(5) .
C51A O52A 1.213(5) .
C51A N55A 1.359(6) .
N53A C54A 1.454(5) .
N53A C56A 1.456(5) .
C54A N55A 1.423(5) .
N55A C57A 1.432(5) .
C56A N58A 1.376(7) .
C57A N60A 1.399(8) .
N58A C62A 1.359(6) .
N58A C59A 1.431(5) .
C59A N60A 1.430(5) .
C59A C66A 1.539(6) .
N60A C63A 1.374(6) .
O61A C62A 1.217(5) .
C62A N65A 1.345(6) .
C63A O64A 1.205(5) .
C63A N67A 1.354(6) .
N65A C66A 1.456(6) .
C66A N67A 1.421(6) .
N10B C14B 1.358(6) .
N10B C11B 1.432(5) .
C11B N12B 1.429(5) .
C11B C18B 1.546(6) .
N12B C15B 1.363(5) .
O13B C14B 1.212(5) .
C14B N17B 1.352(6) .
C15B O16B 1.215(5) .
C15B N19B 1.364(5) .
N17B C20B 1.448(5) .
N17B C18B 1.456(5) .
C18B N19B 1.422(5) .
N19B C21B 1.434(5) .
C20B N22B 1.424(7) .
C21B N24B 1.418(7) .
N22B C26B 1.368(6) .
N22B C23B 1.427(5) .
C23B N24B 1.435(5) .
C23B C30B 1.532(6) .
N24B C27B 1.355(6) .
O25B C26B 1.220(5) .
O25B Na4 2.451(13) 5_666
C26B N29B 1.349(5) .
C27B O28B 1.227(5) .
C27B N31B 1.365(5) .
N29B C30B 1.444(5) .
N29B C32B 1.461(5) .
C30B N31B 1.432(5) .
N31B C33B 1.447(5) .
C32B N34B 1.451(8) .
C33B N36B 1.464(8) .
N34B C38B 1.364(6) .
N34B C35B 1.441(5) .
C35B N36B 1.434(5) .
C35B C42B 1.536(6) .
N36B C39B 1.354(6) .
O37B C38B 1.222(5) .
O37B Na3 2.673(9) 5_666
C38B N41B 1.352(6) .
C39B O40B 1.215(5) .
C39B N43B 1.357(5) .
O40B Na1 2.406(5) 2_656
N41B C44B 1.450(5) .
N41B C42B 1.453(5) .
C42B N43B 1.422(5) .
N43B C45B 1.443(5) .
C44B N46B 1.382(7) .
C45B N48B 1.450(7) .
N46B C50B 1.367(6) .
N46B C47B 1.421(5) .
C47B N48B 1.431(5) .
C47B C54B 1.550(6) .
N48B C51B 1.363(5) .
O49B C50B 1.218(5) .
O49B Na3 2.269(9) 5_666
C50B N53B 1.361(5) .
C51B O52B 1.220(5) .
C51B N55B 1.363(5) .
O52B Na2 2.485(6) 2_656
N53B C54B 1.449(5) .
N53B C56B 1.459(5) .
C54B N55B 1.429(5) .
N55B C57B 1.445(5) .
C56B N58B 1.399(7) .
C57B N60B 1.436(7) .
N58B C62B 1.354(6) .
N58B C59B 1.433(5) .
C59B N60B 1.419(5) .
C59B C66B 1.537(6) .
N60B C63B 1.368(6) .
O61B C62B 1.223(5) .
C62B N65B 1.364(6) .
C63B O64B 1.208(5) .
C63B N67B 1.358(6) .
O64B Na2 2.260(6) 2_656
N65B C66B 1.461(6) .
C66B N67B 1.417(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C14A N10A C11A N12A 114.8(6) . .
C14A N10A C11A C18A 4.4(7) . .
N10A C11A N12A C15A -115.2(6) . .
C18A C11A N12A C15A -4.1(7) . .
N10A C11A N12A C1AB 74.3(7) . .
C18A C11A N12A C1AB -174.5(6) . .
N12B C1AB N12A C15A -103.8(8) . .
N12B C1AB N12A C11A 65.6(8) . .
O25A Na1 O13A C14A 15.6(9) . .
O40B Na1 O13A C14A -179.2(8) 2_656 .
Na1 O13A C14A N17A -38.5(13) . .
Na1 O13A C14A N10A 140.6(6) . .
C11A N10A C14A O13A 175.7(7) . .
C11A N10A C14A N17A -5.1(8) . .
C11A N12A C15A O16A -173.0(7) . .
C1AB N12A C15A O16A -2.5(12) . .
C11A N12A C15A N19A 6.4(8) . .
C1AB N12A C15A N19A 176.9(6) . .
N12A C15A O16A Na3 -154.3(6) . .
N19A C15A O16A Na3 26.4(13) . .
O28A Na3 O16A C15A 12.2(9) . .
O49B Na3 O16A C15A -78.5(9) 5_666 .
O37B Na3 O16A C15A 24.4(19) 5_666 .
O13A C14A N17A C18A -177.1(7) . .
N10A C14A N17A C18A 3.7(8) . .
O13A C14A N17A C20A -5.7(11) . .
N10A C14A N17A C20A 175.1(6) . .
C14A N17A C18A N19A -112.4(6) . .
C20A N17A C18A N19A 76.3(7) . .
C14A N17A C18A C11A -0.9(7) . .
C20A N17A C18A C11A -172.2(5) . .
N12A C11A C18A N19A 0.3(6) . .
N10A C11A C18A N19A 117.5(5) . .
N12A C11A C18A N17A -119.2(5) . .
N10A C11A C18A N17A -2.0(6) . .
O16A C15A N19A C18A 173.2(7) . .
N12A C15A N19A C18A -6.2(8) . .
O16A C15A N19A C21A 3.8(12) . .
N12A C15A N19A C21A -175.5(6) . .
N17A C18A N19A C15A 114.3(6) . .
C11A C18A N19A C15A 3.6(7) . .
N17A C18A N19A C21A -76.4(7) . .
C11A C18A N19A C21A 172.9(5) . .
C14A N17A C20A N22A 103.1(7) . .
C18A N17A C20A N22A -86.4(7) . .
C15A N19A C21A N24A -102.4(7) . .
C18A N19A C21A N24A 89.4(7) . .
N17A C20A N22A C26A -104.2(7) . .
N17A C20A N22A C23A 87.4(7) . .
C26A N22A C23A N24A 115.3(6) . .
C20A N22A C23A N24A -75.1(7) . .
C26A N22A C23A C30A 5.2(7) . .
C20A N22A C23A C30A 174.7(5) . .
N19A C21A N24A C27A 90.9(8) . .
N19A C21A N24A C23A -88.5(7) . .
N22A C23A N24A C27A -104.9(6) . .
C30A C23A N24A C27A 6.6(7) . .
N22A C23A N24A C21A 74.6(7) . .
C30A C23A N24A C21A -173.9(5) . .
O13A Na1 O25A C26A -20.7(9) . .
O40B Na1 O25A C26A -98.2(11) 2_656 .
Na1 O25A C26A N29A -139.4(6) . .
Na1 O25A C26A N22A 45.1(13) . .
C23A N22A C26A O25A 174.2(7) . .
C20A N22A C26A O25A 4.4(11) . .
C23A N22A C26A N29A -1.9(8) . .
C20A N22A C26A N29A -171.7(5) . .
C21A N24A C27A O28A 1.4(12) . .
C23A N24A C27A O28A -179.1(7) . .
C21A N24A C27A N31A 175.6(6) . .
C23A N24A C27A N31A -5.0(8) . .
N31A C27A O28A Na3 -173.9(10) . .
N24A C27A O28A Na3 -1(2) . .
O49B Na3 O28A C27A 58.7(15) 5_666 .
O16A Na3 O28A C27A -36.6(15) . .
O37B Na3 O28A C27A 146.3(15) 5_666 .
O25A C26A N29A C32A -2.8(11) . .
N22A C26A N29A C32A 173.3(6) . .
O25A C26A N29A C30A -178.7(7) . .
N22A C26A N29A C30A -2.6(8) . .
C26A N29A C30A N31A -107.4(6) . .
C32A N29A C30A N31A 76.7(8) . .
C26A N29A C30A C23A 5.6(7) . .
C32A N29A C30A C23A -170.3(6) . .
N22A C23A C30A N31A 113.4(5) . .
N24A C23A C30A N31A -5.7(6) . .
N22A C23A C30A N29A -6.2(6) . .
N24A C23A C30A N29A -125.3(5) . .
O28A C27A N31A C30A 174.9(7) . .
N24A C27A N31A C30A 0.7(8) . .
O28A C27A N31A C33A 6.0(12) . .
N24A C27A N31A C33A -168.2(6) . .
N29A C30A N31A C27A 115.0(6) . .
C23A C30A N31A C27A 3.3(7) . .
N29A C30A N31A C33A -76.2(8) . .
C23A C30A N31A C33A 172.0(6) . .
C26A N29A C32A N34A 100.6(8) . .
C30A N29A C32A N34A -84.0(8) . .
C27A N31A C33A N36A -106.3(8) . .
C30A N31A C33A N36A 86.2(9) . .
N29A C32A N34A C38A -103.0(7) . .
N29A C32A N34A C35A 82.2(8) . .
C38A N34A C35A N36A 108.2(6) . .
C32A N34A C35A N36A -76.6(8) . .
C38A N34A C35A C42A -4.0(7) . .
C32A N34A C35A C42A 171.2(6) . .
N31A C33A N36A C39A 110.6(8) . .
N31A C33A N36A C35A -86.8(8) . .
N34A C35A N36A C39A -117.3(7) . .
C42A C35A N36A C39A -4.5(8) . .
N34A C35A N36A C33A 78.5(8) . .
C42A C35A N36A C33A -168.8(6) . .
C32A N34A C38A O37A 3.0(11) . .
C35A N34A C38A O37A 178.4(7) . .
C32A N34A C38A N41A -174.3(5) . .
C35A N34A C38A N41A 1.2(8) . .
C33A N36A C39A O40A -9.5(13) . .
C35A N36A C39A O40A -173.7(7) . .
C33A N36A C39A N43A 168.6(6) . .
C35A N36A C39A N43A 4.5(9) . .
N43A C39A O40A Na4 20.4(14) . .
N36A C39A O40A Na4 -161.7(7) . .
O52A Na4 O40A C39A 16.9(10) . .
O25B Na4 O40A C39A -165.2(8) 5_666 .
O37A C38A N41A C44A -11.3(11) . .
N34A C38A N41A C44A 165.9(5) . .
O37A C38A N41A C42A -174.8(6) . .
N34A C38A N41A C42A 2.5(7) . .
C38A N41A C42A N43A -117.0(6) . .
C44A N41A C42A N43A 80.0(7) . .
C38A N41A C42A C35A -4.7(7) . .
C44A N41A C42A C35A -167.8(6) . .
N34A C35A C42A N43A 124.0(5) . .
N36A C35A C42A N43A 2.8(7) . .
N34A C35A C42A N41A 5.0(6) . .
N36A C35A C42A N41A -116.2(5) . .
O40A C39A N43A C42A 175.7(7) . .
N36A C39A N43A C42A -2.4(9) . .
O40A C39A N43A C45A 0.5(13) . .
N36A C39A N43A C45A -177.6(7) . .
N41A C42A N43A C39A 110.8(7) . .
C35A C42A N43A C39A -0.3(7) . .
N41A C42A N43A C45A -74.2(9) . .
C35A C42A N43A C45A 174.6(7) . .
C38A N41A C44A N46A 110.1(7) . .
C42A N41A C44A N46A -88.4(7) . .
C39A N43A C45A N48A -104.9(8) . .
C42A N43A C45A N48A 80.6(9) . .
N41A C44A N46A C50A -103.3(7) . .
N41A C44A N46A C47A 84.6(8) . .
C50A N46A C47A N48A 113.2(6) . .
C44A N46A C47A N48A -73.9(7) . .
C50A N46A C47A C54A 1.7(7) . .
C44A N46A C47A C54A 174.5(6) . .
N43A C45A N48A C51A 105.8(7) . .
N43A C45A N48A C47A -83.5(9) . .
N46A C47A N48A C51A -113.1(6) . .
C54A C47A N48A C51A -0.6(7) . .
N46A C47A N48A C45A 75.6(8) . .
C54A C47A N48A C45A -171.9(6) . .
C47A N46A C50A O49A 174.2(7) . .
C44A N46A C50A O49A 1.0(11) . .
C47A N46A C50A N53A -0.7(8) . .
C44A N46A C50A N53A -173.9(5) . .
C45A N48A C51A O52A -7.6(11) . .
C47A N48A C51A O52A -179.6(7) . .
C45A N48A C51A N55A 174.3(6) . .
C47A N48A C51A N55A 2.3(8) . .
N55A C51A O52A Na4 173.8(9) . .
N48A C51A O52A Na4 -3.9(18) . .
O25B Na4 O52A C51A 156.2(14) 5_666 .
O40A Na4 O52A C51A -28.7(14) . .
O49A C50A N53A C54A -175.6(7) . .
N46A C50A N53A C54A -0.7(8) . .
O49A C50A N53A C56A -3.1(11) . .
N46A C50A N53A C56A 171.8(6) . .
C50A N53A C54A N55A -111.1(6) . .
C56A N53A C54A N55A 76.5(8) . .
C50A N53A C54A C47A 1.6(7) . .
C56A N53A C54A C47A -170.8(6) . .
N46A C47A C54A N55A 118.3(5) . .
N48A C47A C54A N55A -1.2(6) . .
N46A C47A C54A N53A -1.9(6) . .
N48A C47A C54A N53A -121.4(5) . .
O52A C51A N55A C54A 178.8(7) . .
N48A C51A N55A C54A -3.2(8) . .
O52A C51A N55A C57A 12.6(12) . .
N48A C51A N55A C57A -169.4(6) . .
N53A C54A N55A C51A 114.3(6) . .
C47A C54A N55A C51A 2.7(7) . .
N53A C54A N55A C57A -79.7(8) . .
C47A C54A N55A C57A 168.7(6) . .
C50A N53A C56A N58A 108.1(8) . .
C54A N53A C56A N58A -80.3(8) . .
C51A N55A C57A N60A -109.6(8) . .
C54A N55A C57A N60A 85.8(8) . .
N53A C56A N58A C62A -109.8(8) . .
N53A C56A N58A C59A 79.9(8) . .
C62A N58A C59A N60A 112.3(7) . .
C56A N58A C59A N60A -76.6(8) . .
C62A N58A C59A C66A 0.1(8) . .
C56A N58A C59A C66A 171.2(6) . .
N55A C57A N60A C63A 101.1(8) . .
N55A C57A N60A C59A -85.0(8) . .
N58A C59A N60A C63A -106.1(7) . .
C66A C59A N60A C63A 6.8(8) . .
N58A C59A N60A C57A 79.3(8) . .
C66A C59A N60A C57A -167.8(6) . .
O64B Na2 O61A C62A 81.7(6) 2_656 .
O52B Na2 O61A C62A 171.8(7) 2_656 .
Na2 O61A C62A N65A -2.9(12) . .
Na2 O61A C62A N58A 179.9(6) . .
C56A N58A C62A O61A 10.9(13) . .
C59A N58A C62A O61A -177.6(8) . .
C56A N58A C62A N65A -166.7(6) . .
C59A N58A C62A N65A 4.8(9) . .
C57A N60A C63A O64A -6.7(13) . .
C59A N60A C63A O64A 178.8(8) . .
C57A N60A C63A N67A 169.0(7) . .
C59A N60A C63A N67A -5.5(9) . .
O61A C62A N65A C66A 174.2(8) . .
N58A C62A N65A C66A -8.2(10) . .
C62A N65A C66A N67A -104.7(8) . .
C62A N65A C66A C59A 7.9(9) . .
N60A C59A C66A N67A -5.4(7) . .
N58A C59A C66A N67A 116.7(6) . .
N60A C59A C66A N65A -126.7(6) . .
N58A C59A C66A N65A -4.5(7) . .
O64A C63A N67A C66A 177.2(8) . .
N60A C63A N67A C66A 1.5(10) . .
N65A C66A N67A C63A 113.8(7) . .
C59A C66A N67A C63A 2.6(9) . .
C14B N10B C11B N12B 115.4(7) . .
C14B N10B C11B C18B 4.1(8) . .
N12A C1AB N12B C15B -130.1(7) . .
N12A C1AB N12B C11B 61.0(8) . .
N10B C11B N12B C15B -107.6(6) . .
C18B C11B N12B C15B 4.2(7) . .
N10B C11B N12B C1AB 62.3(8) . .
C18B C11B N12B C1AB 174.1(6) . .
C11B N10B C14B O13B 176.0(8) . .
C11B N10B C14B N17B -2.7(9) . .
C1AB N12B C15B O16B 12.5(11) . .
C11B N12B C15B O16B -177.5(7) . .
C1AB N12B C15B N19B -171.6(6) . .
C11B N12B C15B N19B -1.6(8) . .
O13B C14B N17B C20B -6.8(13) . .
N10B C14B N17B C20B 171.8(6) . .
O13B C14B N17B C18B -178.9(8) . .
N10B C14B N17B C18B -0.2(9) . .
C14B N17B C18B N19B -109.1(7) . .
C20B N17B C18B N19B 79.1(7) . .
C14B N17B C18B C11B 2.6(7) . .
C20B N17B C18B C11B -169.2(6) . .
N12B C11B C18B N19B -5.1(6) . .
N10B C11B C18B N19B 115.6(5) . .
N12B C11B C18B N17B -124.5(5) . .
N10B C11B C18B N17B -3.8(6) . .
O16B C15B N19B C18B 173.6(7) . .
N12B C15B N19B C18B -2.2(8) . .
O16B C15B N19B C21B 7.5(11) . .
N12B C15B N19B C21B -168.4(6) . .
N17B C18B N19B C15B 115.3(6) . .
C11B C18B N19B C15B 4.7(7) . .
N17B C18B N19B C21B -78.7(7) . .
C11B C18B N19B C21B 170.7(5) . .
C14B N17B C20B N22B 106.0(8) . .
C18B N17B C20B N22B -82.9(8) . .
C15B N19B C21B N24B -110.1(7) . .
C18B N19B C21B N24B 85.3(8) . .
N17B C20B N22B C26B -107.4(7) . .
N17B C20B N22B C23B 81.6(8) . .
C26B N22B C23B N24B 112.0(6) . .
C20B N22B C23B N24B -76.5(8) . .
C26B N22B C23B C30B -0.6(7) . .
C20B N22B C23B C30B 170.9(5) . .
N19B C21B N24B C27B 105.2(7) . .
N19B C21B N24B C23B -84.9(8) . .
N22B C23B N24B C27B -112.0(6) . .
C30B C23B N24B C27B 1.0(7) . .
N22B C23B N24B C21B 77.2(7) . .
C30B C23B N24B C21B -169.7(5) . .
Na4 O25B C26B N29B 78.0(12) 5_666 .
Na4 O25B C26B N22B -102.1(10) 5_666 .
C20B N22B C26B O25B 8.1(12) . .
C23B N22B C26B O25B -179.9(7) . .
C20B N22B C26B N29B -172.0(5) . .
C23B N22B C26B N29B 0.0(8) . .
C21B N24B C27B O28B -6.5(11) . .
C23B N24B C27B O28B -177.5(7) . .
C21B N24B C27B N31B 171.6(6) . .
C23B N24B C27B N31B 0.6(8) . .
O25B C26B N29B C30B -179.4(7) . .
N22B C26B N29B C30B 0.7(8) . .
O25B C26B N29B C32B -6.1(12) . .
N22B C26B N29B C32B 173.9(6) . .
C26B N29B C30B N31B -111.9(6) . .
C32B N29B C30B N31B 74.9(7) . .
C26B N29B C30B C23B -1.0(7) . .
C32B N29B C30B C23B -174.2(6) . .
N22B C23B C30B N31B 119.3(5) . .
N24B C23B C30B N31B -2.1(6) . .
N22B C23B C30B N29B 0.9(6) . .
N24B C23B C30B N29B -120.4(5) . .
O28B C27B N31B C30B 176.0(7) . .
N24B C27B N31B C30B -2.1(8) . .
O28B C27B N31B C33B 11.0(11) . .
N24B C27B N31B C33B -167.1(6) . .
N29B C30B N31B C27B 112.7(6) . .
C23B C30B N31B C27B 2.7(7) . .
N29B C30B N31B C33B -83.1(8) . .
C23B C30B N31B C33B 166.8(6) . .
C26B N29B C32B N34B 104.7(8) . .
C30B N29B C32B N34B -82.7(8) . .
C27B N31B C33B N36B -107.7(7) . .
C30B N31B C33B N36B 89.4(8) . .
N29B C32B N34B C38B -104.4(7) . .
N29B C32B N34B C35B 89.9(7) . .
C38B N34B C35B N36B 111.3(6) . .
C32B N34B C35B N36B -81.7(7) . .
C38B N34B C35B C42B -0.4(7) . .
C32B N34B C35B C42B 166.6(5) . .
N34B C35B N36B C39B -112.5(6) . .
C42B C35B N36B C39B -0.8(7) . .
N34B C35B N36B C33B 73.9(7) . .
C42B C35B N36B C33B -174.3(5) . .
N31B C33B N36B C39B 107.0(7) . .
N31B C33B N36B C35B -80.0(8) . .
Na3 O37B C38B N41B -42.6(12) 5_666 .
Na3 O37B C38B N34B 139.5(7) 5_666 .
C35B N34B C38B O37B 177.8(7) . .
C32B N34B C38B O37B 10.6(11) . .
C35B N34B C38B N41B -0.5(8) . .
C32B N34B C38B N41B -167.7(5) . .
C35B N36B C39B O40B -174.4(6) . .
C33B N36B C39B O40B -0.7(11) . .
C35B N36B C39B N43B -0.6(8) . .
C33B N36B C39B N43B 173.1(5) . .
N36B C39B O40B Na1 91.3(8) . 2_656
N43B C39B O40B Na1 -81.3(8) . 2_656
O37B C38B N41B C44B -8.6(11) . .
N34B C38B N41B C44B 169.6(6) . .
O37B C38B N41B C42B -177.0(7) . .
N34B C38B N41B C42B 1.2(8) . .
C38B N41B C42B N43B -112.8(6) . .
C44B N41B C42B N43B 79.3(7) . .
C38B N41B C42B C35B -1.4(7) . .
C44B N41B C42B C35B -169.3(6) . .
N36B C35B C42B N43B 1.7(6) . .
N34B C35B C42B N43B 121.6(5) . .
N36B C35B C42B N41B -118.9(5) . .
N34B C35B C42B N41B 1.0(6) . .
O40B C39B N43B C42B 175.7(6) . .
N36B C39B N43B C42B 1.9(8) . .
O40B C39B N43B C45B -0.9(11) . .
N36B C39B N43B C45B -174.7(6) . .
N41B C42B N43B C39B 109.5(6) . .
C35B C42B N43B C39B -2.3(7) . .
N41B C42B N43B C45B -74.0(7) . .
C35B C42B N43B C45B 174.2(6) . .
C38B N41B C44B N46B 107.1(7) . .
C42B N41B C44B N46B -86.1(8) . .
C39B N43B C45B N48B -102.2(7) . .
C42B N43B C45B N48B 81.6(8) . .
N41B C44B N46B C50B -108.1(7) . .
N41B C44B N46B C47B 80.9(8) . .
C50B N46B C47B N48B 113.2(6) . .
C44B N46B C47B N48B -75.1(8) . .
C50B N46B C47B C54B 0.6(7) . .
C44B N46B C47B C54B 172.3(6) . .
N46B C47B N48B C51B -112.1(6) . .
C54B C47B N48B C51B 1.9(7) . .
N46B C47B N48B C45B 79.4(7) . .
C54B C47B N48B C45B -166.6(5) . .
N43B C45B N48B C51B 105.7(7) . .
N43B C45B N48B C47B -86.8(7) . .
Na3 O49B C50B N53B -125.8(8) 5_666 .
Na3 O49B C50B N46B 59.1(12) 5_666 .
C44B N46B C50B O49B 5.8(11) . .
C47B N46B C50B O49B 178.0(7) . .
C44B N46B C50B N53B -170.0(6) . .
C47B N46B C50B N53B 2.2(8) . .
C47B N48B C51B O52B -176.6(7) . .
C45B N48B C51B O52B -8.0(11) . .
C47B N48B C51B N55B 1.1(8) . .
C45B N48B C51B N55B 169.8(5) . .
N55B C51B O52B Na2 54.1(11) . 2_656
N48B C51B O52B Na2 -128.5(6) . 2_656
O49B C50B N53B C54B 179.7(6) . .
N46B C50B N53B C54B -4.3(7) . .
O49B C50B N53B C56B -1.6(11) . .
N46B C50B N53B C56B 174.4(6) . .
C50B N53B C54B N55B -108.0(6) . .
C56B N53B C54B N55B 73.4(7) . .
C50B N53B C54B C47B 4.4(6) . .
C56B N53B C54B C47B -174.2(6) . .
N46B C47B C54B N55B 118.2(5) . .
N48B C47B C54B N55B -4.0(6) . .
N46B C47B C54B N53B -2.9(6) . .
N48B C47B C54B N53B -125.1(5) . .
O52B C51B N55B C54B 173.7(7) . .
N48B C51B N55B C54B -4.1(7) . .
O52B C51B N55B C57B 6.7(11) . .
N48B C51B N55B C57B -171.1(6) . .
N53B C54B N55B C51B 116.1(6) . .
C47B C54B N55B C51B 5.1(7) . .
N53B C54B N55B C57B -77.0(7) . .
C47B C54B N55B C57B 171.9(5) . .
C50B N53B C56B N58B 99.6(7) . .
C54B N53B C56B N58B -81.9(8) . .
C51B N55B C57B N60B -107.2(7) . .
C54B N55B C57B N60B 87.4(7) . .
N53B C56B N58B C62B -104.0(8) . .
N53B C56B N58B C59B 86.4(8) . .
C62B N58B C59B N60B 111.3(7) . .
C56B N58B C59B N60B -78.4(8) . .
C62B N58B C59B C66B -1.3(8) . .
C56B N58B C59B C66B 169.0(6) . .
N58B C59B N60B C63B -108.7(6) . .
C66B C59B N60B C63B 4.7(7) . .
N58B C59B N60B C57B 75.4(8) . .
C66B C59B N60B C57B -171.1(6) . .
N55B C57B N60B C63B 99.0(7) . .
N55B C57B N60B C59B -85.6(7) . .
C56B N58B C62B O61B 6.4(13) . .
C59B N58B C62B O61B 177.3(8) . .
C56B N58B C62B N65B -166.8(6) . .
C59B N58B C62B N65B 4.1(9) . .
C59B N60B C63B O64B -178.4(7) . .
C57B N60B C63B O64B -2.5(11) . .
C59B N60B C63B N67B -2.5(8) . .
C57B N60B C63B N67B 173.4(6) . .
N67B C63B O64B Na2 133.4(8) . 2_656
N60B C63B O64B Na2 -51.3(14) . 2_656
O61B C62B N65B C66B -178.9(8) . .
N58B C62B N65B C66B -5.4(10) . .
C62B N65B C66B N67B -106.8(8) . .
C62B N65B C66B C59B 4.4(9) . .
N60B C59B C66B N67B -5.1(7) . .
N58B C59B C66B N67B 116.3(6) . .
N60B C59B C66B N65B -123.2(6) . .
N58B C59B C66B N65B -1.8(7) . .
O64B C63B N67B C66B 174.7(7) . .
N60B C63B N67B C66B -1.3(8) . .
N65B C66B N67B C63B 113.7(6) . .
C59B C66B N67B C63B 4.1(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 -0.006 -0.002 13950 5201 ' '
