#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110998
loop_
_publ_author_name
'Sun, Wei-Yin'
'Xie, Jin'
'Huang, Chang-Kang'
'Okamura, Taka-aki'
'Ueyama, Norikazu'
_publ_section_title
;
 Novel tripodal chelating ligand for appending and encapsulating metal
 ions. Crystal structure of a parachute-like hydrogen bonded complex
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1429
_journal_paper_doi               10.1039/b003694n
_journal_year                    2000
_chemical_formula_sum            'C24 H33 Cl7 N6 Zn2'
_chemical_formula_weight         784.50
_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'
_cell_angle_alpha                108.41(2)
_cell_angle_beta                 112.25(2)
_cell_angle_gamma                104.09(2)
_cell_formula_units_Z            2
_cell_length_a                   13.593(4)
_cell_length_b                   13.788(4)
_cell_length_c                   10.821(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1621.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0003
_diffrn_measured_fraction_theta_max 1.0003
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7720
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4319
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.04000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4319
_reflns_number_total             7408
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b003694nsup1.cif
_cod_data_source_block           5
_cod_original_cell_volume        1621(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H33 Cl7 N6 Zn2 '
_cod_database_code               7110998
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
Zn(1) Zn 0.91744(5) 0.16719(5) 0.19207(7) 0.0324(2) Uani 1.00 d
Zn(2) Zn 0.59485(7) 0.54359(7) 0.95317(9) 0.0528(2) Uani 1.00 d
Cl(11) Cl 0.7692(1) 0.0371(1) -0.0399(1) 0.0428(4) Uani 1.00 d
Cl(12) Cl 0.8329(1) 0.1791(1) 0.3478(1) 0.0367(3) Uani 1.00 d
Cl(13) Cl 1.0617(1) 0.1148(1) 0.2846(2) 0.0482(4) Uani 1.00 d
Cl(14) Cl 0.9797(1) 0.3355(1) 0.1961(2) 0.0440(4) Uani 1.00 d
Cl(21) Cl 0.7695(1) 0.5426(2) 1.0412(2) 0.0662(5) Uani 1.00 d
Cl(22) Cl 0.5526(2) 0.6108(2) 0.7889(2) 0.0636(6) Uani 1.00 d
Cl(23) Cl 0.5579(1) 0.6318(1) 1.1486(2) 0.0544(5) Uani 1.00 d
N(11) N 0.4321(4) -0.1732(3) 0.0895(5) 0.034(1) Uani 1.00 d
N(12) N 0.5852(4) -0.0315(4) 0.1603(5) 0.038(1) Uani 1.00 d
N(31) N 0.7421(4) 0.5380(4) 0.4934(5) 0.038(1) Uani 1.00 d
N(32) N 0.7992(4) 0.4075(4) 0.4429(5) 0.041(1) Uani 1.00 d
N(51) N 1.0998(4) 0.1713(4) 0.8539(5) 0.035(1) Uani 1.00 d
N(52) N 1.0059(4) 0.1603(4) 0.6363(5) 0.040(1) Uani 1.00 d
C(1) C 0.6123(4) 0.0942(4) 0.4570(5) 0.028(1) Uani 1.00 d
C(2) C 0.6137(4) 0.1999(4) 0.4769(5) 0.031(1) Uani 1.00 d
C(3) C 0.7120(4) 0.2958(4) 0.5922(6) 0.031(1) Uani 1.00 d
C(4) C 0.8086(4) 0.2873(4) 0.6909(5) 0.031(1) Uani 1.00 d
C(5) C 0.8045(4) 0.1805(4) 0.6723(5) 0.029(1) Uani 1.00 d
C(6) C 0.7087(4) 0.0846(4) 0.5531(5) 0.029(1) Uani 1.00 d
C(11) C 0.5022(4) -0.0126(4) 0.3359(6) 0.035(1) Uani 1.00 d
C(12) C 0.5070(4) -0.0704(4) 0.1981(5) 0.030(1) Uani 1.00 d
C(13) C 0.4634(5) -0.2001(5) -0.0198(6) 0.045(2) Uani 1.00 d
C(14) C 0.5598(5) -0.1114(5) 0.0250(6) 0.045(2) Uani 1.00 d
C(21) C 0.5091(5) 0.2113(5) 0.3744(7) 0.049(2) Uani 1.00 d
C(31) C 0.7145(5) 0.4116(4) 0.6142(6) 0.039(2) Uani 1.00 d
C(32) C 0.7512(4) 0.4515(4) 0.5188(6) 0.033(1) Uani 1.00 d
C(33) C 0.7857(5) 0.5483(5) 0.4009(7) 0.049(2) Uani 1.00 d
C(34) C 0.8215(6) 0.4673(5) 0.3693(7) 0.051(2) Uani 1.00 d
C(41) C 0.9152(5) 0.3915(5) 0.8193(7) 0.055(2) Uani 1.00 d
C(51) C 0.9029(5) 0.1713(5) 0.7882(6) 0.038(2) Uani 1.00 d
C(52) C 1.0004(4) 0.1691(4) 0.7596(5) 0.029(1) Uani 1.00 d
C(53) C 1.1677(5) 0.1632(5) 0.7875(7) 0.049(2) Uani 1.00 d
C(54) C 1.1091(5) 0.1567(6) 0.6519(7) 0.051(2) Uani 1.00 d
C(61) C 0.7086(5) -0.0307(5) 0.5261(7) 0.046(2) Uani 1.00 d
C(101) C 0.3326(5) -0.2489(5) 0.0867(8) 0.050(2) Uani 1.00 d
C(301) C 0.6970(6) 0.6133(5) 0.5589(8) 0.055(2) Uani 1.00 d
C(501) C 1.1294(6) 0.1816(6) 1.0041(7) 0.053(2) Uani 1.00 d
H(1) H 0.6467 0.0369 0.2171 0.0784 Uiso 1.00 calc
H(2) H 0.8147 0.3515 0.4477 0.0784 Uiso 1.00 calc
H(3) H 0.9508 0.1622 0.5699 0.0784 Uiso 1.00 calc
H(4) H 0.4215 -0.2738 -0.1085 0.0784 Uiso 1.00 calc
H(5) H 0.5982 -0.1087 -0.0211 0.0784 Uiso 1.00 calc
H(6) H 0.7940 0.6179 0.3768 0.0784 Uiso 1.00 calc
H(7) H 0.8608 0.4483 0.3138 0.0784 Uiso 1.00 calc
H(8) H 1.2426 0.1627 0.8361 0.0784 Uiso 1.00 calc
H(9) H 1.1322 0.1701 0.5816 0.0784 Uiso 1.00 calc
H(10) H 0.3464 -0.3040 0.0912 0.0784 Uiso 1.00 calc
H(11) H 0.3048 -0.1995 0.1382 0.0784 Uiso 1.00 calc
H(12) H 0.2511 -0.2792 -0.0066 0.0784 Uiso 1.00 calc
H(13) H 0.6446 0.5845 0.5806 0.0784 Uiso 1.00 calc
H(14) H 0.7097 0.6631 0.5570 0.0784 Uiso 1.00 calc
H(15) H 0.6030 0.5872 0.4775 0.0784 Uiso 1.00 calc
H(16) H 1.0763 0.1308 0.9756 0.0784 Uiso 1.00 calc
H(17) H 1.1768 0.1727 1.0361 0.0784 Uiso 1.00 calc
H(18) H 1.1087 0.2407 1.0562 0.0784 Uiso 1.00 calc
H(19) H 0.4252 0.0082 0.3041 0.0784 Uiso 1.00 calc
H(20) H 0.5058 -0.0723 0.3845 0.0784 Uiso 1.00 calc
H(21) H 0.6428 0.4081 0.5886 0.0784 Uiso 1.00 calc
H(22) H 0.7585 0.4696 0.7173 0.0784 Uiso 1.00 calc
H(23) H 0.9339 0.2276 0.8876 0.0784 Uiso 1.00 calc
H(24) H 0.8765 0.1145 0.8047 0.0784 Uiso 1.00 calc
H(25) H 0.5344 0.2699 0.3496 0.0784 Uiso 1.00 calc
H(26) H 0.4774 0.1607 0.2980 0.0784 Uiso 1.00 calc
H(27) H 0.4697 0.2376 0.4372 0.0784 Uiso 1.00 calc
H(28) H 0.9240 0.4467 0.8026 0.0784 Uiso 1.00 calc
H(29) H 0.9233 0.4236 0.9183 0.0784 Uiso 1.00 calc
H(30) H 0.9802 0.3829 0.8095 0.0784 Uiso 1.00 calc
H(31) H 0.6525 -0.0899 0.4189 0.0784 Uiso 1.00 calc
H(32) H 0.7581 -0.0493 0.5390 0.0784 Uiso 1.00 calc
H(33) H 0.6908 -0.0447 0.6020 0.0784 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)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn Zn 0.284 1.430
;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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(11) Zn(1) Cl(12) 104.64(5) 1_555 1_555 yes
Cl(11) Zn(1) Cl(13) 113.71(6) 1_555 1_555 yes
Cl(11) Zn(1) Cl(14) 110.28(6) 1_555 1_555 yes
Cl(12) Zn(1) Cl(13) 105.86(6) 1_555 1_555 yes
Cl(12) Zn(1) Cl(14) 108.23(6) 1_555 1_555 yes
Cl(13) Zn(1) Cl(14) 113.49(6) 1_555 1_555 yes
Cl(21) Zn(2) Cl(22) 115.44(8) 1_555 1_555 yes
Cl(21) Zn(2) Cl(23) 112.08(8) 1_555 1_555 yes
Cl(21) Zn(2) Cl(23) 113.87(7) 1_555 2_667 yes
Cl(22) Zn(2) Cl(23) 110.85(7) 1_555 1_555 yes
Cl(22) Zn(2) Cl(23) 108.36(7) 1_555 2_667 yes
Cl(23) Zn(2) Cl(23) 94.28(6) 1_555 2_667 yes
Zn(2) Cl(23) Zn(2) 85.72(6) 1_555 2_667 yes
C(12) N(11) C(13) 109.3(4) 1_555 1_555 yes
C(12) N(11) C(101) 125.9(5) 1_555 1_555 yes
C(13) N(11) C(101) 124.7(5) 1_555 1_555 yes
C(12) N(12) C(14) 109.5(4) 1_555 1_555 yes
C(32) N(31) C(33) 109.5(5) 1_555 1_555 yes
C(32) N(31) C(301) 125.3(5) 1_555 1_555 yes
C(33) N(31) C(301) 125.1(5) 1_555 1_555 yes
C(32) N(32) C(34) 109.9(5) 1_555 1_555 yes
C(52) N(51) C(53) 109.0(4) 1_555 1_555 yes
C(52) N(51) C(501) 124.4(5) 1_555 1_555 yes
C(53) N(51) C(501) 126.6(5) 1_555 1_555 yes
C(52) N(52) C(54) 109.8(5) 1_555 1_555 yes
C(2) C(1) C(6) 120.5(4) 1_555 1_555 yes
C(2) C(1) C(11) 120.4(4) 1_555 1_555 yes
C(6) C(1) C(11) 119.0(5) 1_555 1_555 yes
C(1) C(2) C(3) 119.7(5) 1_555 1_555 yes
C(1) C(2) C(21) 120.9(5) 1_555 1_555 yes
C(3) C(2) C(21) 119.4(5) 1_555 1_555 yes
C(2) C(3) C(4) 120.4(5) 1_555 1_555 yes
C(2) C(3) C(31) 120.0(5) 1_555 1_555 yes
C(4) C(3) C(31) 119.6(5) 1_555 1_555 yes
C(3) C(4) C(5) 119.3(4) 1_555 1_555 yes
C(3) C(4) C(41) 120.8(5) 1_555 1_555 yes
C(5) C(4) C(41) 119.9(5) 1_555 1_555 yes
C(4) C(5) C(6) 120.4(5) 1_555 1_555 yes
C(4) C(5) C(51) 119.3(4) 1_555 1_555 yes
C(6) C(5) C(51) 120.3(5) 1_555 1_555 yes
C(1) C(6) C(5) 119.7(5) 1_555 1_555 yes
C(1) C(6) C(61) 120.1(5) 1_555 1_555 yes
C(5) C(6) C(61) 120.3(5) 1_555 1_555 yes
C(1) C(11) C(12) 114.0(4) 1_555 1_555 yes
N(11) C(12) N(12) 107.4(4) 1_555 1_555 yes
N(11) C(12) C(11) 125.0(4) 1_555 1_555 yes
N(12) C(12) C(11) 127.6(4) 1_555 1_555 yes
N(11) C(13) C(14) 107.0(5) 1_555 1_555 yes
N(12) C(14) C(13) 106.7(5) 1_555 1_555 yes
C(3) C(31) C(32) 113.2(4) 1_555 1_555 yes
N(31) C(32) N(32) 106.5(5) 1_555 1_555 yes
N(31) C(32) C(31) 126.8(5) 1_555 1_555 yes
N(32) C(32) C(31) 126.7(5) 1_555 1_555 yes
N(31) C(33) C(34) 107.4(5) 1_555 1_555 yes
N(32) C(34) C(33) 106.7(5) 1_555 1_555 yes
C(5) C(51) C(52) 115.7(4) 1_555 1_555 yes
N(51) C(52) N(52) 106.9(4) 1_555 1_555 yes
N(51) C(52) C(51) 125.1(4) 1_555 1_555 yes
N(52) C(52) C(51) 127.9(4) 1_555 1_555 yes
N(51) C(53) C(54) 107.4(5) 1_555 1_555 yes
N(52) C(54) C(53) 106.9(5) 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_2
_geom_bond_publ_flag
Zn(1) Cl(11) 2.269(1) . yes
Zn(1) Cl(12) 2.360(1) . yes
Zn(1) Cl(13) 2.242(2) . yes
Zn(1) Cl(14) 2.249(2) . yes
Zn(2) Cl(21) 2.203(2) . yes
Zn(2) Cl(22) 2.208(2) . yes
Zn(2) Cl(23) 2.384(2) . yes
Zn(2) Cl(23) 2.348(2) 2_667 yes
N(11) C(12) 1.328(6) . yes
N(11) C(13) 1.377(7) . yes
N(11) C(101) 1.477(7) . yes
N(12) C(12) 1.332(6) . yes
N(12) C(14) 1.374(7) . yes
N(31) C(32) 1.329(6) . yes
N(31) C(33) 1.369(7) . yes
N(31) C(301) 1.459(7) . yes
N(32) C(32) 1.323(7) . yes
N(32) C(34) 1.372(7) . yes
N(51) C(52) 1.336(6) . yes
N(51) C(53) 1.372(7) . yes
N(51) C(501) 1.469(7) . yes
N(52) C(52) 1.334(6) . yes
N(52) C(54) 1.363(7) . yes
C(1) C(2) 1.398(7) . yes
C(1) C(6) 1.398(7) . yes
C(1) C(11) 1.532(6) . yes
C(2) C(3) 1.388(7) . yes
C(2) C(21) 1.518(7) . yes
C(3) C(4) 1.404(7) . yes
C(3) C(31) 1.528(7) . yes
C(4) C(5) 1.405(7) . yes
C(4) C(41) 1.515(7) . yes
C(5) C(6) 1.386(7) . yes
C(5) C(51) 1.514(7) . yes
C(6) C(61) 1.522(7) . yes
C(11) C(12) 1.487(7) . yes
C(13) C(14) 1.346(8) . yes
C(31) C(32) 1.493(7) . yes
C(33) C(34) 1.323(9) . yes
C(51) C(52) 1.474(7) . yes
C(53) C(54) 1.339(8) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(11) C(14) 3.518(6) .
Cl(12) N(32) 3.194(5) .
Cl(12) N(12) 3.199(4) .
Cl(12) N(52) 3.254(5) .
Cl(13) N(51) 3.490(5) 2_756
Cl(14) C(32) 3.468(5) 2_766
Cl(14) N(31) 3.478(4) 2_766
Cl(21) N(51) 3.499(5) 2_767
Cl(21) C(101) 3.538(6) 2_656
Cl(22) N(31) 3.515(5) 2_666
Cl(22) C(21) 3.530(6) 2_666
Cl(22) C(13) 3.547(6) 1_566
Cl(23) C(13) 3.562(7) 1_566
C(1) C(11) 3.478(7) 2_656
C(6) C(11) 3.553(7) 2_656
C(11) C(11) 3.48(1) 2_656
C(41) C(41) 3.46(1) 2_767
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
Zn(2) Cl(23) Zn(2) Cl(21) -116.45(8) 1_555 1_555 2_667 2_667 yes
Zn(2) Cl(23) Zn(2) Cl(22) 113.64(7) 1_555 1_555 2_667 2_667 yes
Zn(2) Cl(23) Zn(2) Cl(23) 0.0 1_555 1_555 2_667 2_667 yes
Zn(2) Cl(23) Zn(2) Cl(21) 117.92(7) 1_555 2_667 2_667 2_667 yes
Zn(2) Cl(23) Zn(2) Cl(22) -111.50(8) 1_555 2_667 2_667 2_667 yes
Zn(2) Cl(23) Zn(2) Cl(23) 0.0 1_555 2_667 2_667 1_555 yes
Cl(23) Zn(2) Cl(23) Zn(2) 0.0 1_555 1_555 2_667 2_667 yes
Cl(23) Zn(2) Cl(23) Zn(2) 0.0 1_555 2_667 2_667 1_555 yes
N(11) C(12) N(12) C(14) -0.3(6) 1_555 1_555 1_555 1_555 yes
N(11) C(12) C(11) C(1) 167.9(5) 1_555 1_555 1_555 1_555 yes
N(11) C(13) C(14) N(12) -0.5(7) 1_555 1_555 1_555 1_555 yes
N(12) C(12) N(11) C(13) -0.1(6) 1_555 1_555 1_555 1_555 yes
N(12) C(12) N(11) C(101) 178.4(5) 1_555 1_555 1_555 1_555 yes
N(12) C(12) C(11) C(1) -11.5(8) 1_555 1_555 1_555 1_555 yes
N(31) C(32) N(32) C(34) 0.4(6) 1_555 1_555 1_555 1_555 yes
N(31) C(32) C(31) C(3) 167.2(5) 1_555 1_555 1_555 1_555 yes
N(31) C(33) C(34) N(32) 0.1(7) 1_555 1_555 1_555 1_555 yes
N(32) C(32) N(31) C(33) -0.3(6) 1_555 1_555 1_555 1_555 yes
N(32) C(32) N(31) C(301) -178.0(5) 1_555 1_555 1_555 1_555 yes
N(32) C(32) C(31) C(3) -12.8(8) 1_555 1_555 1_555 1_555 yes
N(51) C(52) N(52) C(54) 0.0(6) 1_555 1_555 1_555 1_555 yes
N(51) C(52) C(51) C(5) 173.8(5) 1_555 1_555 1_555 1_555 yes
N(51) C(53) C(54) N(52) -0.3(7) 1_555 1_555 1_555 1_555 yes
N(52) C(52) N(51) C(53) -0.2(6) 1_555 1_555 1_555 1_555 yes
N(52) C(52) N(51) C(501) 179.3(5) 1_555 1_555 1_555 1_555 yes
N(52) C(52) C(51) C(5) -9.1(8) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -1.6(7) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(31) 179.7(5) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) -4.5(7) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(51) 172.5(4) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 2.5(7) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(61) -177.1(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(11) C(12) 101.5(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -0.4(7) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(41) -178.6(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(31) C(32) -85.1(6) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 0.5(7) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(11) 176.6(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 3.4(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(51) -173.5(4) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(2) C(21) 178.2(5) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(31) C(32) 96.1(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(61) 175.1(5) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(51) C(52) -90.5(6) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(31) 178.4(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(1) C(11) -173.6(4) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) C(21) -179.2(5) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(11) C(12) -82.4(6) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(41) -178.4(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(51) C(52) 92.5(6) 1_555 1_555 1_555 1_555 yes
C(11) C(1) C(2) C(21) -3.2(7) 1_555 1_555 1_555 1_555 yes
C(11) C(1) C(6) C(61) 6.8(7) 1_555 1_555 1_555 1_555 yes
C(11) C(12) N(11) C(13) -179.5(5) 1_555 1_555 1_555 1_555 yes
C(11) C(12) N(11) C(101) -1.1(8) 1_555 1_555 1_555 1_555 yes
C(11) C(12) N(12) C(14) 179.2(5) 1_555 1_555 1_555 1_555 yes
C(12) N(11) C(13) C(14) 0.4(7) 1_555 1_555 1_555 1_555 yes
C(12) N(12) C(14) C(13) 0.5(7) 1_555 1_555 1_555 1_555 yes
C(14) C(13) N(11) C(101) -178.1(5) 1_555 1_555 1_555 1_555 yes
C(21) C(2) C(3) C(31) -0.5(7) 1_555 1_555 1_555 1_555 yes
C(31) C(3) C(4) C(41) 0.2(7) 1_555 1_555 1_555 1_555 yes
C(31) C(32) N(31) C(33) 179.7(5) 1_555 1_555 1_555 1_555 yes
C(31) C(32) N(31) C(301) 2.0(8) 1_555 1_555 1_555 1_555 yes
C(31) C(32) N(32) C(34) -179.6(5) 1_555 1_555 1_555 1_555 yes
C(32) N(31) C(33) C(34) 0.1(7) 1_555 1_555 1_555 1_555 yes
C(32) N(32) C(34) C(33) -0.3(7) 1_555 1_555 1_555 1_555 yes
C(34) C(33) N(31) C(301) 177.8(6) 1_555 1_555 1_555 1_555 yes
C(41) C(4) C(5) C(51) 4.7(7) 1_555 1_555 1_555 1_555 yes
C(51) C(5) C(6) C(61) -7.9(7) 1_555 1_555 1_555 1_555 yes
C(51) C(52) N(51) C(53) 177.4(5) 1_555 1_555 1_555 1_555 yes
C(51) C(52) N(51) C(501) -3.1(8) 1_555 1_555 1_555 1_555 yes
C(51) C(52) N(52) C(54) -177.5(5) 1_555 1_555 1_555 1_555 yes
C(52) N(51) C(53) C(54) 0.4(7) 1_555 1_555 1_555 1_555 yes
C(52) N(52) C(54) C(53) 0.2(7) 1_555 1_555 1_555 1_555 yes
C(54) C(53) N(51) C(501) -179.2(6) 1_555 1_555 1_555 1_555 yes
