#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322148.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_4322148
loop_
_publ_author_name
'Hiroshi Tsukube'
'Yoshihisa Mizutani'
'Satoshi Shinoda'
'Tsuyoshi Okazaki'
'Makoto Tadokoro'
'Kenzi Hori'
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Osaka City University, 
Osaka 558-8585, Japan
;
_publ_contact_author_email       ' tsukube@sci.osaka-cu.ac.jp'
_publ_contact_author_fax         ' +81-6-605-2560'
_publ_contact_author_name        'Hiroshi Tsukubea'
_publ_contact_author_phone       ' +81-6-605-2560'
_publ_section_title
;
 Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly
 Selective and Three-Dimensional Encapsulation of Na+ Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3506
_journal_page_last               3512
_journal_paper_doi               10.1021/ic980590q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C33 H66 Cl3 N8 Na O4'
_chemical_formula_weight         768.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Apr 28 11:19:55 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.94(2)
_cell_angle_beta                 90.61(2)
_cell_angle_gamma                91.96(2)
_cell_formula_units_Z            2
_cell_length_a                   12.021(3)
_cell_length_b                   14.668(4)
_cell_length_c                   12.023(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     2117.3(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       w-2θ
_diffrn_orient_matrix_UB_11      -0.04142
_diffrn_orient_matrix_UB_12      0.05562
_diffrn_orient_matrix_UB_13      -0.01839
_diffrn_orient_matrix_UB_21      0.00392
_diffrn_orient_matrix_UB_22      -0.01724
_diffrn_orient_matrix_UB_23      -0.08102
_diffrn_orient_matrix_UB_31      -0.07210
_diffrn_orient_matrix_UB_32      -0.03561
_diffrn_orient_matrix_UB_33      0.00503
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7978
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        -8.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             828.00
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.630
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.807
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0407
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/['s²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4448
_reflns_number_total             7438
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic980590q_2.cif
_cod_data_source_block           1c-NaCl-CH2Cl2_complex
_cod_original_cell_volume        2117.3(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C33 H66 Cl3 N8 Na O4 '
_cod_database_code               4322148
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(1) Cl -0.11265(7) 0.25000(8) 0.61254(7) 0.0590(3) Uani 1.00 d . . .
Cl(2) Cl 0.5661(2) 0.2831(1) 0.0968(2) 0.1480(8) Uani 1.00 d . . .
Cl(3) Cl 0.4033(2) 0.2172(1) -0.0660(2) 0.1471(8) Uani 1.00 d . . .
Na(1) Na 0.21689(9) 0.25001(8) 0.28301(10) 0.0326(3) Uani 1.00 d . . .
O(1) O 0.3942(2) 0.1664(2) 0.3404(2) 0.0469(7) Uani 1.00 d . . .
O(2) O 0.3487(2) 0.3906(2) 0.2889(2) 0.0473(7) Uani 1.00 d . . .
O(3) O 0.1603(2) 0.3337(2) 0.1065(2) 0.0471(7) Uani 1.00 d . . .
O(4) O 0.2110(2) 0.1093(2) 0.1512(2) 0.0459(7) Uani 1.00 d . . .
N(1) N 0.2555(2) 0.2431(2) 0.4914(2) 0.0318(7) Uani 1.00 d . . .
N(2) N 0.5525(2) 0.2139(2) 0.4292(3) 0.0477(9) Uani 1.00 d . . .
N(3) N 0.1431(2) 0.3948(2) 0.3794(2) 0.0323(7) Uani 1.00 d . . .
N(4) N 0.3431(2) 0.5291(2) 0.2137(3) 0.0502(9) Uani 1.00 d . . .
N(5) N 0.0090(2) 0.2569(2) 0.2446(2) 0.0304(7) Uani 1.00 d . . .
N(6) N 0.0701(3) 0.2857(2) -0.0526(2) 0.0477(9) Uani 1.00 d . . .
N(7) N 0.1203(2) 0.1046(2) 0.3570(2) 0.0326(7) Uani 1.00 d . . .
N(8) N 0.2859(3) -0.0291(2) 0.1567(2) 0.0494(9) Uani 1.00 d . . .
C(1) C 0.1923(3) 0.3133(2) 0.5506(2) 0.0366(9) Uani 1.00 d . . .
C(2) C 0.1912(3) 0.4030(2) 0.4920(3) 0.0388(9) Uani 1.00 d . . .
C(3) C 0.0203(3) 0.3870(2) 0.3823(3) 0.0369(9) Uani 1.00 d . . .
C(4) C -0.0295(2) 0.3480(2) 0.2745(3) 0.0365(9) Uani 1.00 d . . .
C(5) C -0.0502(2) 0.1869(2) 0.3081(3) 0.0382(9) Uani 1.00 d . . .
C(6) C 0.0079(3) 0.0968(2) 0.3085(3) 0.0390(9) Uani 1.00 d . . .
C(7) C 0.1177(3) 0.1123(2) 0.4796(3) 0.0378(9) Uani 1.00 d . . .
C(8) C 0.2262(3) 0.1524(2) 0.5303(3) 0.0371(9) Uani 1.00 d . . .
C(9) C 0.3752(3) 0.2622(2) 0.5036(3) 0.0398(9) Uani 1.00 d . . .
C(10) C 0.4408(3) 0.2105(2) 0.4170(3) 0.0370(9) Uani 1.00 d . . .
C(11) C 0.6203(3) 0.1611(3) 0.3519(4) 0.060(1) Uani 1.00 d . . .
C(12) C 0.6722(4) 0.0820(3) 0.4073(4) 0.078(2) Uani 1.00 d . . .
C(13) C 0.6122(3) 0.2792(3) 0.5043(4) 0.069(1) Uani 1.00 d . . .
C(14) C 0.6330(5) 0.3699(4) 0.4537(6) 0.112(2) Uani 1.00 d . . .
C(15) C 0.1807(3) 0.4719(2) 0.3140(3) 0.0379(9) Uani 1.00 d . . .
C(16) C 0.2985(3) 0.4601(2) 0.2715(3) 0.0388(9) Uani 1.00 d . . .
C(17) C 0.4554(3) 0.5192(3) 0.1675(4) 0.066(1) Uani 1.00 d . . .
C(18) C 0.5440(4) 0.5641(5) 0.2401(6) 0.106(2) Uani 1.00 d . . .
C(19) C 0.2830(4) 0.6084(3) 0.1791(4) 0.070(1) Uani 1.00 d . . .
C(20) C 0.2227(5) 0.5890(4) 0.0676(5) 0.101(2) Uani 1.00 d . . .
C(21) C -0.0037(3) 0.2379(2) 0.1254(3) 0.0389(9) Uani 1.00 d . . .
C(22) C 0.0836(3) 0.2892(2) 0.0592(3) 0.0373(9) Uani 1.00 d . . .
C(23) C 0.1472(4) 0.3388(3) -0.1210(3) 0.062(1) Uani 1.00 d . . .
C(24) C 0.0926(4) 0.4185(3) -0.1721(4) 0.078(2) Uani 1.00 d . . .
C(25) C -0.0046(4) 0.2198(3) -0.1121(3) 0.069(1) Uani 1.00 d . . .
C(26) C 0.0457(6) 0.1309(4) -0.1331(5) 0.110(2) Uani 1.00 d . . .
C(27) C 0.1856(3) 0.0276(2) 0.3191(3) 0.0382(9) Uani 1.00 d . . .
C(28) C 0.2288(3) 0.0404(2) 0.2019(3) 0.0375(9) Uani 1.00 d . . .
C(29) C 0.3326(4) -0.0184(3) 0.0449(4) 0.067(1) Uani 1.00 d . . .
C(30) C 0.2595(6) -0.0652(5) -0.0436(4) 0.107(2) Uani 1.00 d . . .
C(31) C 0.3221(4) -0.1074(3) 0.2182(4) 0.071(1) Uani 1.00 d . . .
C(32) C 0.4324(5) -0.0892(4) 0.2771(5) 0.098(2) Uani 1.00 d . . .
C(33) C 0.4251(5) 0.2509(4) 0.0727(5) 0.116(2) Uani 1.00 d . . .
H(1) H 0.2233 0.3228 0.6246 0.0462 Uiso 1.00 calc . . .
H(2) H 0.1165 0.2913 0.5585 0.0462 Uiso 1.00 calc . . .
H(3) H 0.2668 0.4277 0.4890 0.0431 Uiso 1.00 calc . . .
H(4) H 0.1500 0.4469 0.5363 0.0431 Uiso 1.00 calc . . .
H(5) H -0.0099 0.4455 0.4005 0.0420 Uiso 1.00 calc . . .
H(6) H -0.0027 0.3468 0.4419 0.0420 Uiso 1.00 calc . . .
H(7) H -0.0096 0.3891 0.2158 0.0422 Uiso 1.00 calc . . .
H(8) H -0.1098 0.3459 0.2778 0.0422 Uiso 1.00 calc . . .
H(9) H -0.1250 0.1789 0.2780 0.0464 Uiso 1.00 calc . . .
H(10) H -0.0570 0.2096 0.3840 0.0464 Uiso 1.00 calc . . .
H(11) H 0.0104 0.0729 0.2322 0.0459 Uiso 1.00 calc . . .
H(12) H -0.0378 0.0529 0.3484 0.0459 Uiso 1.00 calc . . .
H(13) H 0.0589 0.1535 0.5022 0.0440 Uiso 1.00 calc . . .
H(14) H 0.0998 0.0548 0.5097 0.0440 Uiso 1.00 calc . . .
H(15) H 0.2850 0.1109 0.5105 0.0446 Uiso 1.00 calc . . .
H(16) H 0.2225 0.1540 0.6104 0.0446 Uiso 1.00 calc . . .
H(17) H 0.3902 0.3282 0.4972 0.0492 Uiso 1.00 calc . . .
H(18) H 0.3994 0.2486 0.5781 0.0492 Uiso 1.00 calc . . .
H(19) H 0.6788 0.1992 0.3198 0.0727 Uiso 1.00 calc . . .
H(20) H 0.5749 0.1377 0.2885 0.0727 Uiso 1.00 calc . . .
H(21) H 0.6150 0.0425 0.4380 0.0890 Uiso 1.00 calc . . .
H(22) H 0.7158 0.0457 0.3585 0.0890 Uiso 1.00 calc . . .
H(23) H 0.7193 0.1039 0.4687 0.0890 Uiso 1.00 calc . . .
H(24) H 0.6825 0.2552 0.5306 0.0816 Uiso 1.00 calc . . .
H(25) H 0.5692 0.2892 0.5728 0.0816 Uiso 1.00 calc . . .
H(26) H 0.6731 0.4115 0.5027 0.1232 Uiso 1.00 calc . . .
H(27) H 0.6791 0.3598 0.3883 0.1232 Uiso 1.00 calc . . .
H(28) H 0.5660 0.3939 0.4310 0.1232 Uiso 1.00 calc . . .
H(29) H 0.1783 0.5279 0.3600 0.0472 Uiso 1.00 calc . . .
H(30) H 0.1296 0.4794 0.2528 0.0472 Uiso 1.00 calc . . .
H(31) H 0.4706 0.4546 0.1548 0.0778 Uiso 1.00 calc . . .
H(32) H 0.4580 0.5444 0.0919 0.0778 Uiso 1.00 calc . . .
H(33) H 0.5298 0.6285 0.2486 0.1174 Uiso 1.00 calc . . .
H(34) H 0.6163 0.5588 0.2090 0.1174 Uiso 1.00 calc . . .
H(35) H 0.5427 0.5386 0.3111 0.1174 Uiso 1.00 calc . . .
H(36) H 0.2288 0.6268 0.2364 0.0799 Uiso 1.00 calc . . .
H(37) H 0.3324 0.6618 0.1727 0.0799 Uiso 1.00 calc . . .
H(38) H 0.1796 0.6395 0.0448 0.1125 Uiso 1.00 calc . . .
H(39) H 0.2724 0.5731 0.0119 0.1125 Uiso 1.00 calc . . .
H(40) H 0.1689 0.5377 0.0756 0.1125 Uiso 1.00 calc . . .
H(41) H -0.0786 0.2516 0.1015 0.0479 Uiso 1.00 calc . . .
H(42) H 0.0018 0.1717 0.1107 0.0479 Uiso 1.00 calc . . .
H(43) H 0.1782 0.3012 -0.1792 0.0729 Uiso 1.00 calc . . .
H(44) H 0.2102 0.3627 -0.0755 0.0729 Uiso 1.00 calc . . .
H(45) H 0.0629 0.4592 -0.1160 0.0888 Uiso 1.00 calc . . .
H(46) H 0.1412 0.4540 -0.2176 0.0888 Uiso 1.00 calc . . .
H(47) H 0.0299 0.3973 -0.2191 0.0888 Uiso 1.00 calc . . .
H(48) H -0.0308 0.2440 -0.1818 0.0821 Uiso 1.00 calc . . .
H(49) H -0.0734 0.2101 -0.0686 0.0821 Uiso 1.00 calc . . .
H(50) H 0.1106 0.1386 -0.1783 0.1234 Uiso 1.00 calc . . .
H(51) H 0.0673 0.1044 -0.0654 0.1234 Uiso 1.00 calc . . .
H(52) H -0.0043 0.0876 -0.1727 0.1234 Uiso 1.00 calc . . .
H(53) H 0.2452 0.0179 0.3701 0.0466 Uiso 1.00 calc . . .
H(54) H 0.1377 -0.0283 0.3190 0.0466 Uiso 1.00 calc . . .
H(55) H 0.3433 0.0457 0.0294 0.0801 Uiso 1.00 calc . . .
H(56) H 0.4084 -0.0429 0.0427 0.0801 Uiso 1.00 calc . . .
H(57) H 0.1888 -0.0413 -0.0433 0.1156 Uiso 1.00 calc . . .
H(58) H 0.2917 -0.0599 -0.1164 0.1156 Uiso 1.00 calc . . .
H(59) H 0.2535 -0.1301 -0.0297 0.1156 Uiso 1.00 calc . . .
H(60) H 0.2646 -0.1261 0.2713 0.0784 Uiso 1.00 calc . . .
H(61) H 0.3288 -0.1612 0.1681 0.0784 Uiso 1.00 calc . . .
H(62) H 0.4545 -0.1399 0.3201 0.1138 Uiso 1.00 calc . . .
H(63) H 0.4879 -0.0726 0.2284 0.1138 Uiso 1.00 calc . . .
H(64) H 0.4236 -0.0382 0.3319 0.1138 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Na Na 0.036 0.025
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 1
-2 2 0
-2 2 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Na(1) O(2) 83.45(8) 1_555 1_555 1_555 yes
O(1) Na(1) O(3) 133.34(9) 1_555 1_555 1_555 yes
O(1) Na(1) O(4) 77.34(8) 1_555 1_555 1_555 yes
O(1) Na(1) N(1) 63.85(8) 1_555 1_555 1_555 yes
O(1) Na(1) N(3) 125.84(9) 1_555 1_555 1_555 yes
O(1) Na(1) N(5) 152.98(9) 1_555 1_555 1_555 yes
O(1) Na(1) N(7) 81.97(9) 1_555 1_555 1_555 yes
O(2) Na(1) O(3) 77.16(8) 1_555 1_555 1_555 yes
O(2) Na(1) O(4) 130.22(9) 1_555 1_555 1_555 yes
O(2) Na(1) N(1) 85.96(9) 1_555 1_555 1_555 yes
O(2) Na(1) N(3) 63.84(8) 1_555 1_555 1_555 yes
O(2) Na(1) N(5) 123.33(9) 1_555 1_555 1_555 yes
O(2) Na(1) N(7) 156.40(10) 1_555 1_555 1_555 yes
O(3) Na(1) O(4) 83.61(8) 1_555 1_555 1_555 yes
O(3) Na(1) N(1) 152.86(9) 1_555 1_555 1_555 yes
O(3) Na(1) N(3) 81.94(8) 1_555 1_555 1_555 yes
O(3) Na(1) N(5) 64.01(8) 1_555 1_555 1_555 yes
O(3) Na(1) N(7) 126.07(9) 1_555 1_555 1_555 yes
O(4) Na(1) N(1) 123.32(9) 1_555 1_555 1_555 yes
O(4) Na(1) N(3) 156.44(9) 1_555 1_555 1_555 yes
O(4) Na(1) N(5) 86.00(9) 1_555 1_555 1_555 yes
O(4) Na(1) N(7) 63.80(8) 1_555 1_555 1_555 yes
N(1) Na(1) N(3) 71.51(8) 1_555 1_555 1_555 yes
N(1) Na(1) N(5) 110.59(9) 1_555 1_555 1_555 yes
N(1) Na(1) N(7) 70.96(9) 1_555 1_555 1_555 yes
N(3) Na(1) N(5) 70.95(8) 1_555 1_555 1_555 yes
N(3) Na(1) N(7) 111.25(9) 1_555 1_555 1_555 yes
N(5) Na(1) N(7) 71.57(8) 1_555 1_555 1_555 yes
Na(1) O(1) C(10) 108.5(2) 1_555 1_555 1_555 yes
Na(1) O(2) C(16) 111.3(2) 1_555 1_555 1_555 yes
Na(1) O(3) C(22) 108.4(2) 1_555 1_555 1_555 yes
Na(1) O(4) C(28) 110.9(2) 1_555 1_555 1_555 yes
Na(1) N(1) C(1) 109.3(2) 1_555 1_555 1_555 yes
Na(1) N(1) C(8) 110.2(2) 1_555 1_555 1_555 yes
Na(1) N(1) C(9) 104.7(2) 1_555 1_555 1_555 yes
C(1) N(1) C(8) 111.0(2) 1_555 1_555 1_555 yes
C(1) N(1) C(9) 110.9(2) 1_555 1_555 1_555 yes
C(8) N(1) C(9) 110.5(2) 1_555 1_555 1_555 yes
C(10) N(2) C(11) 119.5(3) 1_555 1_555 1_555 yes
C(10) N(2) C(13) 123.3(3) 1_555 1_555 1_555 yes
C(11) N(2) C(13) 116.4(3) 1_555 1_555 1_555 yes
Na(1) N(3) C(2) 108.2(2) 1_555 1_555 1_555 yes
Na(1) N(3) C(3) 108.9(2) 1_555 1_555 1_555 yes
Na(1) N(3) C(15) 106.9(2) 1_555 1_555 1_555 yes
C(2) N(3) C(3) 111.2(2) 1_555 1_555 1_555 yes
C(2) N(3) C(15) 110.3(2) 1_555 1_555 1_555 yes
C(3) N(3) C(15) 111.2(2) 1_555 1_555 1_555 yes
C(16) N(4) C(17) 118.5(3) 1_555 1_555 1_555 yes
C(16) N(4) C(19) 124.8(3) 1_555 1_555 1_555 yes
C(17) N(4) C(19) 116.1(3) 1_555 1_555 1_555 yes
Na(1) N(5) C(4) 109.9(2) 1_555 1_555 1_555 yes
Na(1) N(5) C(5) 109.3(2) 1_555 1_555 1_555 yes
Na(1) N(5) C(21) 104.9(2) 1_555 1_555 1_555 yes
C(4) N(5) C(5) 110.9(2) 1_555 1_555 1_555 yes
C(4) N(5) C(21) 110.7(2) 1_555 1_555 1_555 yes
C(5) N(5) C(21) 111.0(2) 1_555 1_555 1_555 yes
C(22) N(6) C(23) 119.2(3) 1_555 1_555 1_555 yes
C(22) N(6) C(25) 123.6(3) 1_555 1_555 1_555 yes
C(23) N(6) C(25) 116.4(3) 1_555 1_555 1_555 yes
Na(1) N(7) C(6) 107.8(2) 1_555 1_555 1_555 yes
Na(1) N(7) C(7) 108.9(2) 1_555 1_555 1_555 yes
Na(1) N(7) C(27) 106.9(2) 1_555 1_555 1_555 yes
C(6) N(7) C(7) 111.6(2) 1_555 1_555 1_555 yes
C(6) N(7) C(27) 110.2(3) 1_555 1_555 1_555 yes
C(7) N(7) C(27) 111.3(2) 1_555 1_555 1_555 yes
C(28) N(8) C(29) 118.2(3) 1_555 1_555 1_555 yes
C(28) N(8) C(31) 124.2(3) 1_555 1_555 1_555 yes
C(29) N(8) C(31) 116.6(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 113.4(2) 1_555 1_555 1_555 yes
N(1) C(1) H(1) 108.7(3) 1_555 1_555 1_555 no
N(1) C(1) H(2) 109.1(3) 1_555 1_555 1_555 no
C(2) C(1) H(1) 109.9(3) 1_555 1_555 1_555 no
C(2) C(1) H(2) 108.3(3) 1_555 1_555 1_555 no
H(1) C(1) H(2) 107.1(3) 1_555 1_555 1_555 no
N(3) C(2) C(1) 113.4(3) 1_555 1_555 1_555 yes
N(3) C(2) H(3) 109.7(3) 1_555 1_555 1_555 no
N(3) C(2) H(4) 109.4(3) 1_555 1_555 1_555 no
C(1) C(2) H(3) 108.6(3) 1_555 1_555 1_555 no
C(1) C(2) H(4) 109.4(3) 1_555 1_555 1_555 no
H(3) C(2) H(4) 106.1(3) 1_555 1_555 1_555 no
N(3) C(3) C(4) 112.4(3) 1_555 1_555 1_555 yes
N(3) C(3) H(5) 110.2(3) 1_555 1_555 1_555 no
N(3) C(3) H(6) 109.5(3) 1_555 1_555 1_555 no
C(4) C(3) H(5) 110.5(3) 1_555 1_555 1_555 no
C(4) C(3) H(6) 107.9(3) 1_555 1_555 1_555 no
H(5) C(3) H(6) 106.1(3) 1_555 1_555 1_555 no
N(5) C(4) C(3) 113.4(2) 1_555 1_555 1_555 yes
N(5) C(4) H(7) 108.9(3) 1_555 1_555 1_555 no
N(5) C(4) H(8) 109.3(3) 1_555 1_555 1_555 no
C(3) C(4) H(7) 108.1(3) 1_555 1_555 1_555 no
C(3) C(4) H(8) 110.5(3) 1_555 1_555 1_555 no
H(7) C(4) H(8) 106.4(3) 1_555 1_555 1_555 no
N(5) C(5) C(6) 113.4(2) 1_555 1_555 1_555 yes
N(5) C(5) H(9) 108.2(3) 1_555 1_555 1_555 no
N(5) C(5) H(10) 108.5(3) 1_555 1_555 1_555 no
C(6) C(5) H(9) 111.0(3) 1_555 1_555 1_555 no
C(6) C(5) H(10) 108.8(3) 1_555 1_555 1_555 no
H(9) C(5) H(10) 106.8(3) 1_555 1_555 1_555 no
N(7) C(6) C(5) 113.2(3) 1_555 1_555 1_555 yes
N(7) C(6) H(11) 110.3(3) 1_555 1_555 1_555 no
N(7) C(6) H(12) 110.4(3) 1_555 1_555 1_555 no
C(5) C(6) H(11) 108.0(3) 1_555 1_555 1_555 no
C(5) C(6) H(12) 108.9(3) 1_555 1_555 1_555 no
H(11) C(6) H(12) 105.7(3) 1_555 1_555 1_555 no
N(7) C(7) C(8) 112.7(3) 1_555 1_555 1_555 yes
N(7) C(7) H(13) 109.2(3) 1_555 1_555 1_555 no
N(7) C(7) H(14) 110.5(3) 1_555 1_555 1_555 no
C(8) C(7) H(13) 106.7(3) 1_555 1_555 1_555 no
C(8) C(7) H(14) 110.6(3) 1_555 1_555 1_555 no
H(13) C(7) H(14) 107.0(3) 1_555 1_555 1_555 no
N(1) C(8) C(7) 113.2(2) 1_555 1_555 1_555 yes
N(1) C(8) H(15) 109.2(3) 1_555 1_555 1_555 no
N(1) C(8) H(16) 109.9(3) 1_555 1_555 1_555 no
C(7) C(8) H(15) 107.6(3) 1_555 1_555 1_555 no
C(7) C(8) H(16) 110.4(3) 1_555 1_555 1_555 no
H(15) C(8) H(16) 106.3(3) 1_555 1_555 1_555 no
N(1) C(9) C(10) 112.0(3) 1_555 1_555 1_555 yes
N(1) C(9) H(17) 108.9(3) 1_555 1_555 1_555 no
N(1) C(9) H(18) 109.8(3) 1_555 1_555 1_555 no
C(10) C(9) H(17) 109.6(3) 1_555 1_555 1_555 no
C(10) C(9) H(18) 111.1(3) 1_555 1_555 1_555 no
H(17) C(9) H(18) 105.1(3) 1_555 1_555 1_555 no
O(1) C(10) N(2) 121.7(3) 1_555 1_555 1_555 yes
O(1) C(10) C(9) 121.4(3) 1_555 1_555 1_555 yes
N(2) C(10) C(9) 116.9(3) 1_555 1_555 1_555 yes
N(2) C(11) C(12) 111.7(4) 1_555 1_555 1_555 yes
N(2) C(11) H(19) 111.4(4) 1_555 1_555 1_555 no
N(2) C(11) H(20) 110.2(3) 1_555 1_555 1_555 no
C(12) C(11) H(19) 109.1(3) 1_555 1_555 1_555 no
C(12) C(11) H(20) 108.9(4) 1_555 1_555 1_555 no
H(19) C(11) H(20) 105.2(4) 1_555 1_555 1_555 no
C(11) C(12) H(21) 110.2(4) 1_555 1_555 1_555 no
C(11) C(12) H(22) 113.6(4) 1_555 1_555 1_555 no
C(11) C(12) H(23) 110.2(4) 1_555 1_555 1_555 no
H(21) C(12) H(22) 107.8(5) 1_555 1_555 1_555 no
H(21) C(12) H(23) 106.8(5) 1_555 1_555 1_555 no
H(22) C(12) H(23) 108.0(4) 1_555 1_555 1_555 no
N(2) C(13) C(14) 112.7(4) 1_555 1_555 1_555 yes
N(2) C(13) H(24) 111.6(4) 1_555 1_555 1_555 no
N(2) C(13) H(25) 110.1(4) 1_555 1_555 1_555 no
C(14) C(13) H(24) 110.0(4) 1_555 1_555 1_555 no
C(14) C(13) H(25) 107.8(5) 1_555 1_555 1_555 no
H(24) C(13) H(25) 104.2(4) 1_555 1_555 1_555 no
C(13) C(14) H(26) 112.1(6) 1_555 1_555 1_555 no
C(13) C(14) H(27) 107.2(5) 1_555 1_555 1_555 no
C(13) C(14) H(28) 110.2(5) 1_555 1_555 1_555 no
H(26) C(14) H(27) 107.3(5) 1_555 1_555 1_555 no
H(26) C(14) H(28) 111.1(7) 1_555 1_555 1_555 no
H(27) C(14) H(28) 108.7(7) 1_555 1_555 1_555 no
N(3) C(15) C(16) 111.7(3) 1_555 1_555 1_555 yes
N(3) C(15) H(29) 109.1(3) 1_555 1_555 1_555 no
N(3) C(15) H(30) 109.8(3) 1_555 1_555 1_555 no
C(16) C(15) H(29) 109.5(3) 1_555 1_555 1_555 no
C(16) C(15) H(30) 110.6(3) 1_555 1_555 1_555 no
H(29) C(15) H(30) 106.0(3) 1_555 1_555 1_555 no
O(2) C(16) N(4) 122.4(3) 1_555 1_555 1_555 yes
O(2) C(16) C(15) 120.9(3) 1_555 1_555 1_555 yes
N(4) C(16) C(15) 116.7(3) 1_555 1_555 1_555 yes
N(4) C(17) C(18) 112.6(4) 1_555 1_555 1_555 yes
N(4) C(17) H(31) 110.3(3) 1_555 1_555 1_555 no
N(4) C(17) H(32) 109.7(4) 1_555 1_555 1_555 no
C(18) C(17) H(31) 110.1(5) 1_555 1_555 1_555 no
C(18) C(17) H(32) 110.1(4) 1_555 1_555 1_555 no
H(31) C(17) H(32) 103.8(4) 1_555 1_555 1_555 no
C(17) C(18) H(33) 108.9(5) 1_555 1_555 1_555 no
C(17) C(18) H(34) 112.3(6) 1_555 1_555 1_555 no
C(17) C(18) H(35) 109.9(5) 1_555 1_555 1_555 no
H(33) C(18) H(34) 107.6(6) 1_555 1_555 1_555 no
H(33) C(18) H(35) 108.4(7) 1_555 1_555 1_555 no
H(34) C(18) H(35) 109.7(6) 1_555 1_555 1_555 no
N(4) C(19) C(20) 111.2(4) 1_555 1_555 1_555 yes
N(4) C(19) H(36) 110.7(4) 1_555 1_555 1_555 no
N(4) C(19) H(37) 111.8(4) 1_555 1_555 1_555 no
C(20) C(19) H(36) 109.7(4) 1_555 1_555 1_555 no
C(20) C(19) H(37) 108.9(4) 1_555 1_555 1_555 no
H(36) C(19) H(37) 104.3(4) 1_555 1_555 1_555 no
C(19) C(20) H(38) 112.6(6) 1_555 1_555 1_555 no
C(19) C(20) H(39) 111.3(5) 1_555 1_555 1_555 no
C(19) C(20) H(40) 108.9(4) 1_555 1_555 1_555 no
H(38) C(20) H(39) 109.9(5) 1_555 1_555 1_555 no
H(38) C(20) H(40) 105.7(6) 1_555 1_555 1_555 no
H(39) C(20) H(40) 108.3(7) 1_555 1_555 1_555 no
N(5) C(21) C(22) 112.0(3) 1_555 1_555 1_555 yes
N(5) C(21) H(41) 109.7(3) 1_555 1_555 1_555 no
N(5) C(21) H(42) 108.7(3) 1_555 1_555 1_555 no
C(22) C(21) H(41) 111.5(3) 1_555 1_555 1_555 no
C(22) C(21) H(42) 109.8(3) 1_555 1_555 1_555 no
H(41) C(21) H(42) 104.7(3) 1_555 1_555 1_555 no
O(3) C(22) N(6) 122.6(3) 1_555 1_555 1_555 yes
O(3) C(22) C(21) 121.0(3) 1_555 1_555 1_555 yes
N(6) C(22) C(21) 116.4(3) 1_555 1_555 1_555 yes
N(6) C(23) C(24) 112.3(4) 1_555 1_555 1_555 yes
N(6) C(23) H(43) 111.3(4) 1_555 1_555 1_555 no
N(6) C(23) H(44) 110.0(3) 1_555 1_555 1_555 no
C(24) C(23) H(43) 109.1(3) 1_555 1_555 1_555 no
C(24) C(23) H(44) 107.8(4) 1_555 1_555 1_555 no
H(43) C(23) H(44) 106.1(4) 1_555 1_555 1_555 no
C(23) C(24) H(45) 111.5(4) 1_555 1_555 1_555 no
C(23) C(24) H(46) 113.8(4) 1_555 1_555 1_555 no
C(23) C(24) H(47) 110.4(4) 1_555 1_555 1_555 no
H(45) C(24) H(46) 107.5(5) 1_555 1_555 1_555 no
H(45) C(24) H(47) 106.3(5) 1_555 1_555 1_555 no
H(46) C(24) H(47) 106.8(4) 1_555 1_555 1_555 no
N(6) C(25) C(26) 113.1(4) 1_555 1_555 1_555 yes
N(6) C(25) H(48) 111.1(4) 1_555 1_555 1_555 no
N(6) C(25) H(49) 109.7(3) 1_555 1_555 1_555 no
C(26) C(25) H(48) 110.0(4) 1_555 1_555 1_555 no
C(26) C(25) H(49) 108.5(5) 1_555 1_555 1_555 no
H(48) C(25) H(49) 104.1(4) 1_555 1_555 1_555 no
C(25) C(26) H(50) 109.7(6) 1_555 1_555 1_555 no
C(25) C(26) H(51) 111.1(5) 1_555 1_555 1_555 no
C(25) C(26) H(52) 112.6(6) 1_555 1_555 1_555 no
H(50) C(26) H(51) 108.4(7) 1_555 1_555 1_555 no
H(50) C(26) H(52) 107.0(5) 1_555 1_555 1_555 no
H(51) C(26) H(52) 107.9(6) 1_555 1_555 1_555 no
N(7) C(27) C(28) 111.6(3) 1_555 1_555 1_555 yes
N(7) C(27) H(53) 110.7(3) 1_555 1_555 1_555 no
N(7) C(27) H(54) 108.7(3) 1_555 1_555 1_555 no
C(28) C(27) H(53) 111.1(3) 1_555 1_555 1_555 no
C(28) C(27) H(54) 108.7(3) 1_555 1_555 1_555 no
H(53) C(27) H(54) 105.9(3) 1_555 1_555 1_555 no
O(4) C(28) N(8) 122.1(3) 1_555 1_555 1_555 yes
O(4) C(28) C(27) 121.5(3) 1_555 1_555 1_555 yes
N(8) C(28) C(27) 116.4(3) 1_555 1_555 1_555 yes
N(8) C(29) C(30) 111.6(4) 1_555 1_555 1_555 yes
N(8) C(29) H(55) 110.4(4) 1_555 1_555 1_555 no
N(8) C(29) H(56) 109.6(4) 1_555 1_555 1_555 no
C(30) C(29) H(55) 110.1(5) 1_555 1_555 1_555 no
C(30) C(29) H(56) 110.3(4) 1_555 1_555 1_555 no
H(55) C(29) H(56) 104.5(4) 1_555 1_555 1_555 no
C(29) C(30) H(57) 110.7(5) 1_555 1_555 1_555 no
C(29) C(30) H(58) 111.3(6) 1_555 1_555 1_555 no
C(29) C(30) H(59) 109.1(5) 1_555 1_555 1_555 no
H(57) C(30) H(58) 109.9(6) 1_555 1_555 1_555 no
H(57) C(30) H(59) 109.3(7) 1_555 1_555 1_555 no
H(58) C(30) H(59) 106.5(5) 1_555 1_555 1_555 no
N(8) C(31) C(32) 112.6(4) 1_555 1_555 1_555 yes
N(8) C(31) H(60) 110.2(4) 1_555 1_555 1_555 no
N(8) C(31) H(61) 110.8(4) 1_555 1_555 1_555 no
C(32) C(31) H(60) 110.6(5) 1_555 1_555 1_555 no
C(32) C(31) H(61) 108.2(4) 1_555 1_555 1_555 no
H(60) C(31) H(61) 104.1(4) 1_555 1_555 1_555 no
C(31) C(32) H(62) 112.5(6) 1_555 1_555 1_555 no
C(31) C(32) H(63) 111.9(5) 1_555 1_555 1_555 no
C(31) C(32) H(64) 108.1(4) 1_555 1_555 1_555 no
H(62) C(32) H(63) 110.5(5) 1_555 1_555 1_555 no
H(62) C(32) H(64) 105.3(5) 1_555 1_555 1_555 no
H(63) C(32) H(64) 108.3(6) 1_555 1_555 1_555 no
Cl(2) C(33) Cl(3) 110.4(3) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl(2) C(33) 1.762(7) 1_555 1_555 yes
Cl(3) C(33) 1.738(7) 1_555 1_555 yes
Na(1) O(1) 2.594(3) 1_555 1_555 yes
Na(1) O(2) 2.555(3) 1_555 1_555 yes
Na(1) O(3) 2.584(3) 1_555 1_555 yes
Na(1) O(4) 2.557(3) 1_555 1_555 yes
Na(1) N(1) 2.549(3) 1_555 1_555 yes
Na(1) N(3) 2.574(3) 1_555 1_555 yes
Na(1) N(5) 2.543(3) 1_555 1_555 yes
Na(1) N(7) 2.582(3) 1_555 1_555 yes
O(1) C(10) 1.227(4) 1_555 1_555 yes
O(2) C(16) 1.226(4) 1_555 1_555 yes
O(3) C(22) 1.234(4) 1_555 1_555 yes
O(4) C(28) 1.221(4) 1_555 1_555 yes
N(1) C(1) 1.469(4) 1_555 1_555 yes
N(1) C(8) 1.459(4) 1_555 1_555 yes
N(1) C(9) 1.461(4) 1_555 1_555 yes
N(2) C(10) 1.348(4) 1_555 1_555 yes
N(2) C(11) 1.463(5) 1_555 1_555 yes
N(2) C(13) 1.459(5) 1_555 1_555 yes
N(3) C(2) 1.467(4) 1_555 1_555 yes
N(3) C(3) 1.479(4) 1_555 1_555 yes
N(3) C(15) 1.460(4) 1_555 1_555 yes
N(4) C(16) 1.346(4) 1_555 1_555 yes
N(4) C(17) 1.475(5) 1_555 1_555 yes
N(4) C(19) 1.460(5) 1_555 1_555 yes
N(5) C(4) 1.463(4) 1_555 1_555 yes
N(5) C(5) 1.470(4) 1_555 1_555 yes
N(5) C(21) 1.456(4) 1_555 1_555 yes
N(6) C(22) 1.351(4) 1_555 1_555 yes
N(6) C(23) 1.467(5) 1_555 1_555 yes
N(6) C(25) 1.460(5) 1_555 1_555 yes
N(7) C(6) 1.466(4) 1_555 1_555 yes
N(7) C(7) 1.474(4) 1_555 1_555 yes
N(7) C(27) 1.459(4) 1_555 1_555 yes
N(8) C(28) 1.350(4) 1_555 1_555 yes
N(8) C(29) 1.473(5) 1_555 1_555 yes
N(8) C(31) 1.462(5) 1_555 1_555 yes
C(1) C(2) 1.513(5) 1_555 1_555 yes
C(1) H(1) 0.965 1_555 1_555 no
C(1) H(2) 0.963 1_555 1_555 no
C(2) H(3) 0.968 1_555 1_555 no
C(2) H(4) 0.974 1_555 1_555 no
C(3) C(4) 1.508(5) 1_555 1_555 yes
C(3) H(5) 0.961 1_555 1_555 no
C(3) H(6) 0.980 1_555 1_555 no
C(4) H(7) 0.971 1_555 1_555 no
C(4) H(8) 0.966 1_555 1_555 no
C(5) C(6) 1.515(5) 1_555 1_555 yes
C(5) H(9) 0.967 1_555 1_555 no
C(5) H(10) 0.966 1_555 1_555 no
C(6) H(11) 0.972 1_555 1_555 no
C(6) H(12) 0.974 1_555 1_555 no
C(7) C(8) 1.524(5) 1_555 1_555 yes
C(7) H(13) 0.981 1_555 1_555 no
C(7) H(14) 0.949 1_555 1_555 no
C(8) H(15) 0.975 1_555 1_555 no
C(8) H(16) 0.964 1_555 1_555 no
C(9) C(10) 1.512(5) 1_555 1_555 yes
C(9) H(17) 0.985 1_555 1_555 no
C(9) H(18) 0.969 1_555 1_555 no
C(11) C(12) 1.507(6) 1_555 1_555 yes
C(11) H(19) 0.973 1_555 1_555 no
C(11) H(20) 0.979 1_555 1_555 no
C(12) H(21) 0.967 1_555 1_555 no
C(12) H(22) 0.953 1_555 1_555 no
C(12) H(23) 0.965 1_555 1_555 no
C(13) C(14) 1.497(7) 1_555 1_555 yes
C(13) H(24) 0.980 1_555 1_555 no
C(13) H(25) 0.987 1_555 1_555 no
C(14) H(26) 0.949 1_555 1_555 no
C(14) H(27) 0.976 1_555 1_555 no
C(14) H(28) 0.932 1_555 1_555 no
C(15) C(16) 1.524(4) 1_555 1_555 yes
C(15) H(29) 0.977 1_555 1_555 no
C(15) H(30) 0.965 1_555 1_555 no
C(17) C(18) 1.491(7) 1_555 1_555 yes
C(17) H(31) 0.978 1_555 1_555 no
C(17) H(32) 0.993 1_555 1_555 no
C(18) H(33) 0.969 1_555 1_555 no
C(18) H(34) 0.954 1_555 1_555 no
C(18) H(35) 0.944 1_555 1_555 no
C(19) C(20) 1.531(8) 1_555 1_555 yes
C(19) H(36) 0.991 1_555 1_555 no
C(19) H(37) 0.973 1_555 1_555 no
C(20) H(38) 0.964 1_555 1_555 no
C(20) H(39) 0.931 1_555 1_555 no
C(20) H(40) 0.983 1_555 1_555 no
C(21) C(22) 1.518(5) 1_555 1_555 yes
C(21) H(41) 0.973 1_555 1_555 no
C(21) H(42) 0.986 1_555 1_555 no
C(23) C(24) 1.505(6) 1_555 1_555 yes
C(23) H(43) 0.963 1_555 1_555 no
C(23) H(44) 0.978 1_555 1_555 no
C(24) H(45) 0.965 1_555 1_555 no
C(24) H(46) 0.959 1_555 1_555 no
C(24) H(47) 0.973 1_555 1_555 no
C(25) C(26) 1.472(7) 1_555 1_555 yes
C(25) H(48) 0.975 1_555 1_555 no
C(25) H(49) 0.992 1_555 1_555 no
C(26) H(50) 0.962 1_555 1_555 no
C(26) H(51) 0.951 1_555 1_555 no
C(26) H(52) 0.968 1_555 1_555 no
C(27) C(28) 1.523(4) 1_555 1_555 yes
C(27) H(53) 0.957 1_555 1_555 no
C(27) H(54) 0.987 1_555 1_555 no
C(29) C(30) 1.505(7) 1_555 1_555 yes
C(29) H(55) 0.970 1_555 1_555 no
C(29) H(56) 0.992 1_555 1_555 no
C(30) H(57) 0.930 1_555 1_555 no
C(30) H(58) 0.965 1_555 1_555 no
C(30) H(59) 0.972 1_555 1_555 no
C(31) C(32) 1.508(8) 1_555 1_555 yes
C(31) H(60) 0.984 1_555 1_555 no
C(31) H(61) 0.983 1_555 1_555 no
C(32) H(62) 0.963 1_555 1_555 no
C(32) H(63) 0.925 1_555 1_555 no
C(32) H(64) 0.989 1_555 1_555 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Na(1) O(1) 2.594(3) 1_555 1_555 ?
Na(1) O(2) 2.555(3) 1_555 1_555 ?
Na(1) O(3) 2.584(3) 1_555 1_555 ?
Na(1) O(4) 2.557(3) 1_555 1_555 ?
Na(1) N(1) 2.549(3) 1_555 1_555 ?
Na(1) N(3) 2.574(3) 1_555 1_555 ?
Na(1) N(5) 2.543(3) 1_555 1_555 ?
Na(1) N(7) 2.582(3) 1_555 1_555 ?
Cl(1) C(13) 3.586(4) 1_555 1_455 ?
Cl(1) C(25) 3.591(4) 1_555 1_556 ?
Na(1) N(5) 2.543(3) 1_555 1_555 ?
Na(1) N(1) 2.549(3) 1_555 1_555 ?
Na(1) O(2) 2.555(3) 1_555 1_555 ?
Na(1) O(4) 2.557(3) 1_555 1_555 ?
Na(1) N(3) 2.574(3) 1_555 1_555 ?
Na(1) N(7) 2.582(3) 1_555 1_555 ?
Na(1) O(3) 2.584(3) 1_555 1_555 ?
Na(1) O(1) 2.594(3) 1_555 1_555 ?
Na(1) C(22) 3.196(3) 1_555 1_555 ?
Na(1) C(28) 3.202(4) 1_555 1_555 ?
Na(1) C(10) 3.203(3) 1_555 1_555 ?
Na(1) C(16) 3.210(4) 1_555 1_555 ?
Na(1) C(21) 3.239(3) 1_555 1_555 ?
Na(1) C(9) 3.243(3) 1_555 1_555 ?
Na(1) C(15) 3.307(4) 1_555 1_555 ?
Na(1) C(27) 3.314(3) 1_555 1_555 ?
Na(1) C(5) 3.331(3) 1_555 1_555 ?
Na(1) C(2) 3.336(3) 1_555 1_555 ?
Na(1) C(6) 3.337(3) 1_555 1_555 ?
Na(1) C(1) 3.337(3) 1_555 1_555 ?
Na(1) C(4) 3.338(3) 1_555 1_555 ?
Na(1) C(8) 3.345(3) 1_555 1_555 ?
Na(1) C(3) 3.358(3) 1_555 1_555 ?
Na(1) C(7) 3.362(3) 1_555 1_555 ?
Na(1) C(33) 3.576(5) 1_555 1_555 ?
O(1) C(33) 3.506(7) 1_555 1_555 ?
O(2) C(33) 3.408(6) 1_555 1_555 ?
O(3) C(33) 3.468(7) 1_555 1_555 ?
O(4) C(33) 3.412(6) 1_555 1_555 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na(1) O(1) C(10) N(2) -146.9(3) 1_555 1_555 1_555 1_555 yes
Na(1) O(1) C(10) C(9) 34.2(4) 1_555 1_555 1_555 1_555 yes
Na(1) O(2) C(16) N(4) -143.7(3) 1_555 1_555 1_555 1_555 yes
Na(1) O(2) C(16) C(15) 35.6(4) 1_555 1_555 1_555 1_555 yes
Na(1) O(3) C(22) N(6) -147.3(3) 1_555 1_555 1_555 1_555 yes
Na(1) O(3) C(22) C(21) 35.0(4) 1_555 1_555 1_555 1_555 yes
Na(1) O(4) C(28) N(8) -144.5(3) 1_555 1_555 1_555 1_555 yes
Na(1) O(4) C(28) C(27) 36.6(4) 1_555 1_555 1_555 1_555 yes
Na(1) N(1) C(1) C(2) -40.4(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(1) C(8) C(7) -41.4(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(1) C(9) C(10) -44.4(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(3) C(2) C(1) -42.4(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(3) C(3) C(4) -41.9(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(3) C(15) C(16) -38.7(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(5) C(4) C(3) -41.8(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(5) C(5) C(6) -41.0(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(5) C(21) C(22) -43.9(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(7) C(6) C(5) -42.7(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(7) C(7) C(8) -41.5(3) 1_555 1_555 1_555 1_555 yes
Na(1) N(7) C(27) C(28) -37.9(3) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) O(2) C(16) -175.9(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) O(3) C(22) 112.4(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) O(4) C(28) 46.6(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(1) C(1) 161.3(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(1) C(8) -76.4(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(1) C(9) 42.5(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(3) C(2) -20.4(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(3) C(3) -141.4(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(3) C(15) 98.4(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(5) C(4) 147.1(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(5) C(5) 25.2(3) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(5) C(21) -93.8(3) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(7) C(6) -159.3(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(7) C(7) 79.5(2) 1_555 1_555 1_555 1_555 yes
O(1) Na(1) N(7) C(27) -40.8(2) 1_555 1_555 1_555 1_555 yes
O(1) C(10) N(2) C(11) -2.4(5) 1_555 1_555 1_555 1_555 yes
O(1) C(10) N(2) C(13) 167.1(3) 1_555 1_555 1_555 1_555 yes
O(1) C(10) C(9) N(1) 7.2(4) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) O(1) C(10) 47.0(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) O(3) C(22) -179.6(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) O(4) C(28) 116.6(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(1) C(1) 76.7(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(1) C(8) -161.0(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(1) C(9) -42.2(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(3) C(2) -79.6(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(3) C(3) 159.4(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(3) C(15) 39.2(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(5) C(4) -24.5(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(5) C(5) -146.4(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(5) C(21) 94.6(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(7) C(6) 148.3(2) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(7) C(7) 27.1(3) 1_555 1_555 1_555 1_555 yes
O(2) Na(1) N(7) C(27) -93.2(3) 1_555 1_555 1_555 1_555 yes
O(2) C(16) N(4) C(17) 1.6(5) 1_555 1_555 1_555 1_555 yes
O(2) C(16) N(4) C(19) 172.4(4) 1_555 1_555 1_555 1_555 yes
O(2) C(16) C(15) N(3) 3.1(4) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) O(1) C(10) 112.4(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) O(2) C(16) 46.9(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) O(4) C(28) -176.2(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(1) C(1) 25.4(3) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(1) C(8) 147.7(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(1) C(9) -93.4(3) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(3) C(2) -159.2(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(3) C(3) 79.8(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(3) C(15) -40.4(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(5) C(4) -76.4(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(5) C(5) 161.7(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(5) C(21) 42.6(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(7) C(6) -20.3(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(7) C(7) -141.5(2) 1_555 1_555 1_555 1_555 yes
O(3) Na(1) N(7) C(27) 98.2(2) 1_555 1_555 1_555 1_555 yes
O(3) C(22) N(6) C(23) -1.9(5) 1_555 1_555 1_555 1_555 yes
O(3) C(22) N(6) C(25) 166.9(4) 1_555 1_555 1_555 1_555 yes
O(3) C(22) C(21) N(5) 6.3(4) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) O(1) C(10) -179.2(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) O(2) C(16) 116.9(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) O(3) C(22) 46.6(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(1) C(1) -146.6(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(1) C(8) -24.3(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(1) C(9) 94.5(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(3) C(2) 148.1(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(3) C(3) 27.1(3) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(3) C(15) -93.1(3) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(5) C(4) -161.3(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(5) C(5) 76.8(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(5) C(21) -42.2(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(7) C(6) -79.5(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(7) C(7) 159.3(2) 1_555 1_555 1_555 1_555 yes
O(4) Na(1) N(7) C(27) 39.0(2) 1_555 1_555 1_555 1_555 yes
O(4) C(28) N(8) C(29) 3.1(5) 1_555 1_555 1_555 1_555 yes
O(4) C(28) N(8) C(31) 171.6(4) 1_555 1_555 1_555 1_555 yes
O(4) C(28) C(27) N(7) 1.9(4) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) O(1) C(10) -41.7(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) O(2) C(16) -111.7(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) O(3) C(22) -126.7(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) O(4) C(28) 0.1(3) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(3) C(2) 15.1(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(3) C(3) -105.9(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(3) C(15) 133.9(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(5) C(4) 74.5(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(5) C(5) -47.4(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(5) C(21) -166.4(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(7) C(6) 135.7(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(7) C(7) 14.5(2) 1_555 1_555 1_555 1_555 yes
N(1) Na(1) N(7) C(27) -105.9(2) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(2) N(3) 59.2(3) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(7) N(7) 58.7(4) 1_555 1_555 1_555 1_555 yes
N(1) C(9) C(10) N(2) -171.8(3) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) O(1) C(10) -3.9(3) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) O(2) C(16) -40.4(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) O(3) C(22) -114.8(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) O(4) C(28) -123.8(3) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(1) C(1) 12.9(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(1) C(8) 135.2(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(1) C(9) -105.9(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(5) C(4) 13.7(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(5) C(5) -108.1(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(5) C(21) 132.8(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(7) C(6) 75.3(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(7) C(7) -45.9(2) 1_555 1_555 1_555 1_555 yes
N(3) Na(1) N(7) C(27) -166.2(2) 1_555 1_555 1_555 1_555 yes
N(3) C(3) C(4) N(5) 59.2(3) 1_555 1_555 1_555 1_555 yes
N(3) C(15) C(16) N(4) -177.5(3) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) O(1) C(10) -126.0(3) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) O(2) C(16) 0.3(3) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) O(3) C(22) -42.1(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) O(4) C(28) -112.0(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(1) C(1) -47.5(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(1) C(8) 74.8(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(1) C(9) -166.4(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(3) C(2) 135.6(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(3) C(3) 14.6(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(3) C(15) -105.6(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(7) C(6) 15.2(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(7) C(7) -106.0(2) 1_555 1_555 1_555 1_555 yes
N(5) Na(1) N(7) C(27) 133.7(2) 1_555 1_555 1_555 1_555 yes
N(5) C(5) C(6) N(7) 60.0(3) 1_555 1_555 1_555 1_555 yes
N(5) C(21) C(22) N(6) -171.5(3) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) O(1) C(10) -114.4(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) O(2) C(16) -123.7(3) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) O(3) C(22) -4.3(3) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) O(4) C(28) -40.6(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(1) C(1) -108.4(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(1) C(8) 13.9(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(1) C(9) 132.8(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(3) C(2) 75.2(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(3) C(3) -45.8(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(3) C(15) -166.1(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(5) C(4) 135.0(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(5) C(5) 13.1(2) 1_555 1_555 1_555 1_555 yes
N(7) Na(1) N(5) C(21) -105.9(2) 1_555 1_555 1_555 1_555 yes
N(7) C(27) C(28) N(8) -177.0(3) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(8) C(7) 79.8(3) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(9) C(10) -162.2(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(3) C(3) 77.1(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(3) C(15) -159.0(3) 1_555 1_555 1_555 1_555 yes
C(2) N(3) C(3) C(4) -161.0(3) 1_555 1_555 1_555 1_555 yes
C(2) N(3) C(15) C(16) 78.7(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) N(1) C(8) -162.3(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) N(1) C(9) 74.5(3) 1_555 1_555 1_555 1_555 yes
C(3) N(3) C(15) C(16) -157.4(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) N(5) C(5) 79.1(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) N(5) C(21) -157.3(3) 1_555 1_555 1_555 1_555 yes
C(4) N(5) C(5) C(6) -162.3(3) 1_555 1_555 1_555 1_555 yes
C(4) N(5) C(21) C(22) 74.7(3) 1_555 1_555 1_555 1_555 yes
C(4) C(3) N(3) C(15) 75.6(3) 1_555 1_555 1_555 1_555 yes
C(5) N(5) C(21) C(22) -161.8(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) N(7) C(7) 76.7(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) N(7) C(27) -159.0(3) 1_555 1_555 1_555 1_555 yes
C(6) N(7) C(7) C(8) -160.3(3) 1_555 1_555 1_555 1_555 yes
C(6) N(7) C(27) C(28) 78.9(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) N(5) C(21) 74.2(3) 1_555 1_555 1_555 1_555 yes
C(7) N(7) C(27) C(28) -156.6(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) N(1) C(9) -156.7(3) 1_555 1_555 1_555 1_555 yes
C(8) N(1) C(9) C(10) 74.3(3) 1_555 1_555 1_555 1_555 yes
C(8) C(7) N(7) C(27) 76.1(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) N(2) C(11) 176.6(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) N(2) C(13) -13.9(5) 1_555 1_555 1_555 1_555 yes
C(10) N(2) C(11) C(12) -109.6(4) 1_555 1_555 1_555 1_555 yes
C(10) N(2) C(13) C(14) -83.6(5) 1_555 1_555 1_555 1_555 yes
C(11) N(2) C(13) C(14) 86.2(5) 1_555 1_555 1_555 1_555 yes
C(12) C(11) N(2) C(13) 80.2(5) 1_555 1_555 1_555 1_555 yes
C(15) C(16) N(4) C(17) -177.8(3) 1_555 1_555 1_555 1_555 yes
C(15) C(16) N(4) C(19) -7.0(5) 1_555 1_555 1_555 1_555 yes
C(16) N(4) C(17) C(18) -97.2(5) 1_555 1_555 1_555 1_555 yes
C(16) N(4) C(19) C(20) -86.5(5) 1_555 1_555 1_555 1_555 yes
C(17) N(4) C(19) C(20) 84.6(5) 1_555 1_555 1_555 1_555 yes
C(18) C(17) N(4) C(19) 91.2(5) 1_555 1_555 1_555 1_555 yes
C(21) C(22) N(6) C(23) 175.9(3) 1_555 1_555 1_555 1_555 yes
C(21) C(22) N(6) C(25) -15.3(5) 1_555 1_555 1_555 1_555 yes
C(22) N(6) C(23) C(24) -109.3(4) 1_555 1_555 1_555 1_555 yes
C(22) N(6) C(25) C(26) -83.3(5) 1_555 1_555 1_555 1_555 yes
C(23) N(6) C(25) C(26) 85.8(5) 1_555 1_555 1_555 1_555 yes
C(24) C(23) N(6) C(25) 81.1(5) 1_555 1_555 1_555 1_555 yes
C(27) C(28) N(8) C(29) -178.0(3) 1_555 1_555 1_555 1_555 yes
C(27) C(28) N(8) C(31) -9.5(5) 1_555 1_555 1_555 1_555 yes
C(28) N(8) C(29) C(30) -99.0(4) 1_555 1_555 1_555 1_555 yes
C(28) N(8) C(31) C(32) -85.8(5) 1_555 1_555 1_555 1_555 yes
C(29) N(8) C(31) C(32) 82.9(5) 1_555 1_555 1_555 1_555 yes
C(30) C(29) N(8) C(31) 91.7(5) 1_555 1_555 1_555 1_555 yes
