#------------------------------------------------------------------------------
#$Date: 2017-06-17 05:25:04 +0300 (Sat, 17 Jun 2017) $
#$Revision: 197905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043371.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_7043371
loop_
_publ_author_name
'He, Piao'
'Wu, Le'
'Wu, Jin-Ting'
'Yin, Xin'
'Gozin, Michael'
'Zhang, Jian-Guo'
_publ_section_title
;
 Alkali and alkaline earth metal salts of tetrazolone: structurally
 interesting and excellently thermostable
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01179B
_journal_year                    2017
_chemical_formula_moiety
'C4 H24 Ca2 N16 O14, 0.5(C2 H4 N8 O2), 0.5(H4 O2)'
_chemical_formula_sum            'C5 H28 Ca2 N20 O16'
_chemical_formula_weight         704.63
_chemical_name_systematic        'Calcium 5-oxotetrazolate pentahydrate '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-25 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9853(10)
_cell_length_b                   24.4542(15)
_cell_length_c                   6.7717(3)
_cell_measurement_reflns_used    2606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      2.843
_cell_volume                     2481.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1171
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.845
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1290
_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)+(0.1272P)²+64.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1000
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01179b2.cif
_cod_data_source_block           140725g
_cod_database_code               7043371
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.889(9)
 0.111(9)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 N12-C3 = N9-C3
 1.33 with sigma of 0.02
 N12-N11 = N9-N10
 1.33 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
5. Others
 Fixed Sof: N9(0.25) H9(0.25) N10(0.25) N11(0.25) N12(0.25) H12(0.25) O3(0.25)
 O7(0.25) H7A(0.25) H7B(0.25) C3(0.25)
6.a Fixed occupancy and ADP/Uiso:
 H4
6.b Riding coordinates:
 N9(H9), N12(H12), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z-1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.28648(17) 0.33200(10) 0.5000 0.0153(7) Uani 1 2 d S TU P . .
N1 N 0.3914(7) 0.4711(4) 0.5000 0.016(2) Uani 1 2 d S TU P . .
H1 H 0.4437 0.4566 0.5000 0.019 Uiso 1 2 calc RS T P . .
N2 N 0.3157(7) 0.4427(4) 0.5000 0.018(2) Uani 1 2 d S TU P . .
N3 N 0.2522(8) 0.4793(5) 0.5000 0.025(2) Uani 1 2 d S TU P . .
N4 N 0.2864(8) 0.5311(5) 0.5000 0.026(2) Uani 1 2 d S TU P . .
N5 N 0.5091(7) 0.2649(4) 0.5000 0.017(2) Uani 1 2 d S TU P . .
N6 N 0.4193(8) 0.2569(4) 0.5000 0.019(2) Uani 1 2 d S TU P . .
N7 N 0.4005(8) 0.2071(4) 0.5000 0.023(2) Uani 1 2 d S TU P . .
N8 N 0.4724(8) 0.1796(4) 0.5000 0.025(2) Uani 1 2 d S TU P . .
H8 H 0.4757 0.1445 0.5000 0.030 Uiso 1 2 calc RS T P . .
N9 N 0.071(2) 0.4906(10) 0.5000 0.037(4) Uani 0.5 2 d DS TU P A 1
H9 H 0.1172 0.4701 0.5000 0.044 Uiso 0.5 2 d RS T P A 1
N10 N 0.075(2) 0.5447(10) 0.5000 0.039(4) Uani 0.5 2 d DS TU P A 1
N11 N -0.007(2) 0.5611(10) 0.5000 0.037(4) Uani 0.5 2 d DS TU P A 1
N12 N -0.062(2) 0.5171(10) 0.5000 0.031(4) Uani 0.5 2 d DS TU P A 1
H12 H -0.1195 0.5170 0.5000 0.038 Uiso 0.5 2 d RS T P A 1
O1 O 0.4329(6) 0.5634(4) 0.5000 0.025(2) Uani 1 2 d S TU P . .
O2 O 0.6255(6) 0.2033(4) 0.5000 0.027(2) Uani 1 2 d S TU P . .
O3 O -0.0433(17) 0.4229(10) 0.5000 0.041(4) Uani 0.5 2 d S TU P A 1
O4 O 0.2500 0.2500 0.7312(14) 0.023(2) Uani 1 2 d S TU P . .
H4 H 0.213(7) 0.257(5) 0.794(17) 0.027 Uiso 1 1 d . . . . .
O5 O 0.3954(5) 0.3509(3) 0.7499(11) 0.0363(19) Uani 1 1 d . U . . .
H5A H 0.4039 0.3797 0.8176 0.044 Uiso 1 1 d R . . . .
H5B H 0.4200 0.3244 0.8099 0.044 Uiso 1 1 d R . . . .
O6 O 0.1928(4) 0.3794(3) 0.2626(11) 0.0293(17) Uani 1 1 d . U . . .
H6A H 0.1736 0.3569 0.1767 0.035 Uiso 1 1 d R . . . .
H6B H 0.2232 0.4038 0.2039 0.035 Uiso 1 1 d R . . . .
O7 O 0.0759(17) 0.4372(10) 0.5000 0.043(4) Uani 0.5 2 d S TU P B 2
H7A H 0.1293 0.4475 0.5000 0.052 Uiso 0.5 2 d RS T P B 2
H7B H 0.0403 0.4629 0.4756 0.052 Uiso 0.25 1 d R . . B 2
C1 C 0.3766(9) 0.5244(5) 0.5000 0.021(2) Uani 1 2 d S TU P . .
C2 C 0.5439(9) 0.2145(5) 0.5000 0.021(2) Uani 1 2 d S TU P . .
C3 C -0.013(2) 0.4722(11) 0.5000 0.036(4) Uani 0.5 2 d DS TU P A 1
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'
Ca Ca 0.2262 0.3064 '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
N2 Ca1 Ca1 173.9(3) . 13_556
N2 Ca1 N7 118.0(3) . 13_556
N6 Ca1 Ca1 62.6(2) . 13_556
N6 Ca1 N2 123.5(3) . .
N6 Ca1 N7 118.5(3) . 13_556
N7 Ca1 Ca1 55.9(2) 13_556 13_556
O4 Ca1 Ca1 36.99(17) . 13_556
O4 Ca1 Ca1 36.99(17) 13_556 13_556
O4 Ca1 N2 142.58(17) 13_556 .
O4 Ca1 N2 142.58(17) . .
O4 Ca1 N6 68.41(19) 13_556 .
O4 Ca1 N6 68.41(19) . .
O4 Ca1 N7 63.41(18) . 13_556
O4 Ca1 N7 63.41(18) 13_556 13_556
O4 Ca1 O4 74.0(3) . 13_556
O5 Ca1 Ca1 111.45(19) . 13_556
O5 Ca1 Ca1 111.45(19) 10_556 13_556
O5 Ca1 N2 72.6(2) . .
O5 Ca1 N2 72.6(2) 10_556 .
O5 Ca1 N6 68.3(2) 10_556 .
O5 Ca1 N6 68.3(2) . .
O5 Ca1 N7 135.0(2) . 13_556
O5 Ca1 N7 135.0(2) 10_556 13_556
O5 Ca1 O4 135.8(2) 10_556 .
O5 Ca1 O4 135.8(2) . 13_556
O5 Ca1 O4 82.4(2) 10_556 13_556
O5 Ca1 O4 82.4(2) . .
O5 Ca1 O5 89.8(4) 10_556 .
O5 Ca1 O6 80.5(2) 10_556 .
O5 Ca1 O6 80.5(2) . 10_556
O5 Ca1 O6 140.3(3) . .
O5 Ca1 O6 140.3(3) 10_556 10_556
O6 Ca1 Ca1 107.94(17) 10_556 13_556
O6 Ca1 Ca1 107.94(17) . 13_556
O6 Ca1 N2 67.8(2) 10_556 .
O6 Ca1 N2 67.8(2) . .
O6 Ca1 N6 138.46(18) 10_556 .
O6 Ca1 N6 138.45(18) . .
O6 Ca1 N7 66.8(2) . 13_556
O6 Ca1 N7 66.8(2) 10_556 13_556
O6 Ca1 O4 130.1(2) 10_556 13_556
O6 Ca1 O4 81.2(2) . 13_556
O6 Ca1 O4 130.1(2) . .
O6 Ca1 O4 81.2(2) 10_556 .
O6 Ca1 O6 82.9(4) . 10_556
N2 N1 H1 124.1 . .
C1 N1 H1 124.1 . .
C1 N1 N2 111.9(11) . .
N1 N2 Ca1 130.7(8) . .
N3 N2 Ca1 124.1(8) . .
N3 N2 N1 105.2(10) . .
N2 N3 N4 111.3(11) . .
C1 N4 N3 105.0(11) . .
C2 N5 N6 104.8(10) . .
N5 N6 Ca1 129.1(7) . .
N7 N6 Ca1 119.7(9) . .
N7 N6 N5 111.2(11) . .
N6 N7 Ca1 121.9(9) . 13_556
N6 N7 N8 108.8(12) . .
N8 N7 Ca1 129.3(8) . 13_556
N7 N8 H8 125.2 . .
N7 N8 C2 109.6(11) . .
C2 N8 H8 125.2 . .
N10 N9 H9 122.9 . .
N10 N9 N11 146(3) . 9_566
N10 N9 C3 112(3) . .
N11 N9 H9 91.3 9_566 .
N12 N9 H9 88.6 9_566 .
N12 N9 N10 148(10) 9_566 .
N12 N9 N11 3(10) 9_566 9_566
N12 N9 C3 102(10) 9_566 9_566
N12 N9 C3 36(10) 9_566 .
C3 N9 H9 124.6 . .
C3 N9 H9 169.1 9_566 .
C3 N9 N10 46.2(18) 9_566 .
C3 N9 N11 100(3) 9_566 9_566
C3 N9 N11 33.3(15) . 9_566
C3 N9 C3 66(3) 9_566 .
N9 N10 N12 4(3) . 9_566
N11 N10 N9 105(3) . .
N11 N10 N12 100.9(19) . 9_566
O3 N10 N9 146(4) 9_566 .
O3 N10 N11 41(2) 9_566 .
O3 N10 N12 142(3) 9_566 9_566
O3 N10 C3 83(3) 9_566 9_566
C3 N10 N9 63(3) 9_566 .
C3 N10 N11 42(2) 9_566 .
C3 N10 N12 58.8(18) 9_566 9_566
N10 N11 N9 109(2) . 9_566
N10 N11 N12 109(3) . .
N12 N11 N9 0(2) . 9_566
O3 N11 N9 154(4) 9_566 9_566
O3 N11 N10 46(2) 9_566 .
O3 N11 N12 155(4) 9_566 .
O3 N11 C3 97(4) 9_566 9_566
C3 N11 N9 57(2) 9_566 9_566
C3 N11 N10 51(3) 9_566 .
C3 N11 N12 58(3) 9_566 .
N9 N12 N10 27(10) 9_566 9_566
N9 N12 N11 177(10) 9_566 .
N9 N12 H12 55.5 9_566 .
N9 N12 C3 68(10) 9_566 .
N9 N12 C3 137(10) 9_566 9_566
N10 N12 H12 82.6 9_566 .
N11 N12 N10 150(3) . 9_566
N11 N12 H12 127.6 . .
C3 N12 N10 41.0(16) . 9_566
C3 N12 N10 110(4) 9_566 9_566
C3 N12 N11 109(3) . .
C3 N12 N11 39.5(17) 9_566 .
C3 N12 H12 123.6 . .
C3 N12 H12 167.1 9_566 .
C3 N12 C3 69(3) 9_566 .
N10 O3 C3 51(2) 9_566 .
N11 O3 N10 93(4) 9_566 9_566
N11 O3 C3 42(2) 9_566 .
Ca1 O4 Ca1 106.0(3) . 13_556
Ca1 O4 H4 112(9) 13_556 .
Ca1 O4 H4 110(9) . .
Ca1 O5 H5A 130.0 . .
Ca1 O5 H5B 119.0 . .
H5A O5 H5B 108.2 . .
Ca1 O6 H6A 109.9 . .
Ca1 O6 H6B 109.5 . .
H6A O6 H6B 108.3 . .
H7A O7 H7B 112.5 . .
N1 C1 N4 106.6(12) . .
O1 C1 N1 128.9(13) . .
O1 C1 N4 124.5(12) . .
N5 C2 N8 105.6(12) . .
O2 C2 N5 125.5(13) . .
O2 C2 N8 128.9(12) . .
N9 C3 N9 114(3) 9_566 .
N9 C3 N12 10(2) 9_566 .
N9 C3 O3 116(3) 9_566 .
N9 C3 C3 54(3) . 9_566
N9 C3 C3 60(2) 9_566 9_566
N10 C3 N9 71(3) 9_566 9_566
N10 C3 N9 176(3) 9_566 .
N10 C3 N12 80(2) 9_566 .
N10 C3 N12 169(5) 9_566 9_566
N10 C3 O3 45(2) 9_566 .
N10 C3 C3 130(4) 9_566 9_566
N11 C3 N9 89(3) 9_566 .
N11 C3 N9 157(5) 9_566 9_566
N11 C3 N10 86(4) 9_566 9_566
N11 C3 N12 167(3) 9_566 .
N11 C3 N12 83(4) 9_566 9_566
N11 C3 O3 41(2) 9_566 .
N11 C3 C3 144(5) 9_566 9_566
N12 C3 N9 7(2) 9_566 .
N12 C3 N9 120(3) 9_566 9_566
N12 C3 N9 104(2) . .
N12 C3 N12 111(3) 9_566 .
N12 C3 O3 124(4) 9_566 .
N12 C3 C3 61(2) 9_566 9_566
N12 C3 C3 50(3) . 9_566
O3 C3 N9 130(2) . .
O3 C3 N12 126(2) . .
O3 C3 C3 175(4) . 9_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 Ca1 4.157(5) 13_556
Ca1 N2 2.741(10) .
Ca1 N6 2.707(11) .
Ca1 N7 2.960(12) 13_556
Ca1 O4 2.602(6) .
Ca1 O4 2.602(6) 13_556
Ca1 O5 2.397(7) 10_556
Ca1 O5 2.397(7) .
Ca1 O6 2.428(7) .
Ca1 O6 2.428(7) 10_556
N1 H1 0.8600 .
N1 N2 1.330(14) .
N1 C1 1.321(16) .
N2 N3 1.306(15) .
N3 N4 1.367(16) .
N4 C1 1.363(18) .
N5 N6 1.359(15) .
N5 C2 1.337(16) .
N6 N7 1.252(15) .
N7 Ca1 2.960(12) 13_556
N7 N8 1.270(16) .
N8 H8 0.8600 .
N8 C2 1.368(18) .
N9 H9 0.8598 .
N9 N10 1.324(19) .
N9 N11 1.58(4) 9_566
N9 N12 0.23(4) 9_566
N9 C3 1.33(2) .
N9 C3 1.25(6) 9_566
N10 N11 1.29(4) .
N10 N12 1.52(4) 9_566
N10 O3 0.92(3) 9_566
N10 C3 1.01(3) 9_566
N11 N9 1.58(4) 9_566
N11 N12 1.355(19) .
N11 O3 0.85(3) 9_566
N11 C3 0.87(3) 9_566
N12 N9 0.23(4) 9_566
N12 N10 1.52(4) 9_566
N12 H12 0.8600 .
N12 C3 1.16(5) 9_566
N12 C3 1.32(2) .
O1 C1 1.273(16) .
O2 C2 1.253(17) .
O3 N10 0.92(3) 9_566
O3 N11 0.85(3) 9_566
O3 C3 1.29(4) .
O4 Ca1 2.602(6) 13_556
O4 H4 0.72(11) .
O5 H5A 0.8499 .
O5 H5B 0.8500 .
O6 H6A 0.8499 .
O6 H6B 0.8504 .
O7 H7A 0.8378 .
O7 H7B 0.8402 .
C3 N9 1.25(6) 9_566
C3 N10 1.01(3) 9_566
C3 N11 0.87(3) 9_566
C3 N12 1.16(5) 9_566
C3 C3 1.41(5) 9_566
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
Ca1 N2 N3 N4 180.0 . .
Ca1 N6 N7 Ca1 0.0 . 13_556
Ca1 N6 N7 N8 180.0 . .
Ca1 N7 N8 C2 180.0 13_556 .
N1 N2 N3 N4 0.0 . .
N2 N1 C1 N4 0.0 . .
N2 N1 C1 O1 180.0 . .
N2 N3 N4 C1 0.0 . .
N3 N4 C1 N1 0.0 . .
N3 N4 C1 O1 180.0 . .
N5 N6 N7 Ca1 180.0 . 13_556
N5 N6 N7 N8 0.0 . .
N6 N5 C2 N8 0.0 . .
N6 N5 C2 O2 180.0 . .
N6 N7 N8 C2 0.0 . .
N7 N8 C2 N5 0.0 . .
N7 N8 C2 O2 180.0 . .
N9 N10 N11 N9 0.0 . 9_566
N9 N10 N11 N12 0.0 . .
N9 N10 N11 O3 180.0 . 9_566
N9 N10 N11 C3 0.0 . 9_566
N9 N11 N12 N10 0.0 9_566 9_566
N9 N11 N12 C3 0.0 9_566 .
N9 N11 N12 C3 0.0 9_566 9_566
N9 N12 C3 N9 180.0 9_566 .
N9 N12 C3 N10 0.0 9_566 9_566
N9 N12 C3 N11 0.0 9_566 9_566
N9 N12 C3 N12 180.0 9_566 9_566
N9 N12 C3 O3 0.0 9_566 .
N9 N12 C3 C3 180.0 9_566 9_566
N10 N9 C3 N9 0.0 . 9_566
N10 N9 C3 N11 180.0 . 9_566
N10 N9 C3 N12 180.0 . 9_566
N10 N9 C3 N12 0.0 . .
N10 N9 C3 O3 180.0 . .
N10 N9 C3 C3 0.0 . 9_566
N10 N11 N12 N10 0.0 . 9_566
N10 N11 N12 C3 0.0 . .
N10 N11 N12 C3 0.0 . 9_566
N10 N12 C3 N9 180.0 9_566 .
N10 N12 C3 N9 0.0 9_566 9_566
N10 N12 C3 N11 0.0 9_566 9_566
N10 N12 C3 N12 180.0 9_566 9_566
N10 N12 C3 O3 0.0 9_566 .
N10 N12 C3 C3 180.0 9_566 9_566
N10 O3 C3 N9 180.0 9_566 .
N10 O3 C3 N9 0.0 9_566 9_566
N10 O3 C3 N11 180.0 9_566 9_566
N10 O3 C3 N12 0.0 9_566 .
N10 O3 C3 N12 180.0 9_566 9_566
N11 N9 N10 N11 0.0 9_566 .
N11 N9 N10 N12 0.0 9_566 9_566
N11 N9 N10 O3 0.0 9_566 9_566
N11 N9 N10 C3 0.0 9_566 9_566
N11 N9 C3 N9 180.0 9_566 9_566
N11 N9 C3 N12 180.0 9_566 .
N11 N9 C3 N12 0.0 9_566 9_566
N11 N9 C3 O3 0.0 9_566 .
N11 N9 C3 C3 180.0 9_566 9_566
N11 N12 C3 N9 180.0 . 9_566
N11 N12 C3 N9 0.0 . .
N11 N12 C3 N10 180.0 . 9_566
N11 N12 C3 N11 180.0 . 9_566
N11 N12 C3 N12 0.0 . 9_566
N11 N12 C3 O3 180.0 . .
N11 N12 C3 C3 0.0 . 9_566
N11 O3 C3 N9 180.0 9_566 9_566
N11 O3 C3 N9 0.0 9_566 .
N11 O3 C3 N10 180.0 9_566 9_566
N11 O3 C3 N12 0.0 9_566 9_566
N11 O3 C3 N12 180.0 9_566 .
N12 N9 N10 N11 0.0 9_566 .
N12 N9 N10 O3 0.0 9_566 9_566
N12 N9 N10 C3 0.0 9_566 9_566
N12 N9 C3 N9 180.0 9_566 9_566
N12 N9 C3 N11 0.0 9_566 9_566
N12 N9 C3 N12 180.0 9_566 .
N12 N9 C3 O3 0.0 9_566 .
N12 N9 C3 C3 180.0 9_566 9_566
N12 N10 N11 N9 0.0 9_566 9_566
N12 N10 N11 N12 0.0 9_566 .
N12 N10 N11 O3 180.0 9_566 9_566
N12 N10 N11 C3 0.0 9_566 9_566
O3 N10 N11 N9 180.0 9_566 9_566
O3 N10 N11 N12 180.0 9_566 .
O3 N10 N11 C3 180.0 9_566 9_566
O3 N11 N12 N10 0.0 9_566 9_566
O3 N11 N12 C3 0.0 9_566 9_566
O3 N11 N12 C3 0.0 9_566 .
C1 N1 N2 Ca1 180.0 . .
C1 N1 N2 N3 0.0 . .
C2 N5 N6 Ca1 180.0 . .
C2 N5 N6 N7 0.0 . .
C3 N9 N10 N11 0.0 . .
C3 N9 N10 N11 0.0 9_566 .
C3 N9 N10 N12 0.0 . 9_566
C3 N9 N10 N12 0.0 9_566 9_566
C3 N9 N10 O3 0.0 . 9_566
C3 N9 N10 O3 0.0 9_566 9_566
C3 N9 N10 C3 0.0 . 9_566
C3 N9 C3 N9 0.0 9_566 9_566
C3 N9 C3 N11 180.0 9_566 9_566
C3 N9 C3 N12 0.0 9_566 .
C3 N9 C3 N12 180.0 9_566 9_566
C3 N9 C3 O3 180.0 9_566 .
C3 N10 N11 N9 0.0 9_566 9_566
C3 N10 N11 N12 0.0 9_566 .
C3 N10 N11 O3 180.0 9_566 9_566
C3 N11 N12 N10 0.0 9_566 9_566
C3 N11 N12 C3 0.0 9_566 .
C3 N12 C3 N9 0.0 9_566 .
C3 N12 C3 N9 180.0 9_566 9_566
C3 N12 C3 N10 180.0 9_566 9_566
C3 N12 C3 N11 180.0 9_566 9_566
C3 N12 C3 N12 0.0 9_566 9_566
C3 N12 C3 O3 180.0 9_566 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.889(9)
2 0.111(9)
