#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:12:30 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572000.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_1572000
loop_
_publ_author_name
'Cao, Jian-Wei'
'Zhang, Tao'
'Chen, Juan'
'Wang, Jin-Bo'
'Wang, Yu'
'Chen, Kai-Jie'
_publ_section_title
;
 Ordered assembly of two different metal clusters with the same
 topological connectivity in one single coordination network.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              11928
_journal_page_last               11936
_journal_paper_doi               10.1039/d4sc02550d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C108 H69 Mn9 N18 O33'
_chemical_formula_sum            'C108 H69 Mn9 N18 O33'
_chemical_formula_weight         2641.27
_chemical_name_systematic        NPU-6
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.1984(7)
_cell_length_b                   17.1984(7)
_cell_length_c                   18.6767(10)
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    198.15(10)
_cell_measurement_theta_max      25.875
_cell_measurement_theta_min      2.369
_cell_volume                     4784.2(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      198.15(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.3495.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3615
_reflns_number_total             4160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02550d2.cif
_cod_data_source_block           npu-6
_cod_depositor_comments
'Adding full bibliography for 1571999--1572000.cif.'
_cod_original_cell_volume        4784.2(5)
_cod_database_code               1572000
_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   0.940
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52364
 0.47636
2. Uiso/Uaniso restraints and constraints
C7 \\sim C10 \\sim C8 \\sim C9 \\sim C8A \\sim C9A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C7, C10, C8A, C9A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C7, C10, C8, C9}
4. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: H13A(0.25) H13B(0.25) H13C(0.25)
5.a Riding coordinates:
 C13(H13A,H13B,H13C), C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C14(H14), C8A(H8A), C9A(H9A)
;
_smtbx_masks_special_details
;

A solvent mask was calculated and 695 electrons 
were found in a volume of 2548Å³ in 1 void 
per unit cell, which is much more than the experimental 
value of of 1[12'C4H9NO'9'H2O] per unit cell
which account for 122 electrons per unit cell. 
We attribute this disagreement to the volatile nature 
of the solvent molecules.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, x-y, -z'
'-y, -x, -z'
'-x+y, y, z'
'x, x-y, -z'
'-y, -x, z'
'-x+y, y, -z'
'x, 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_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
C3 C 0.4284(2) -0.1432(4) 1.0000 0.0526(18) Uani 1 4 d S T P . .
N1 N 0.52059(14) 0.0412(3) 1.0000 0.0385(12) Uani 1 4 d S T P . .
C1 C 0.4298(3) -0.0047(3) 1.0000 0.0515(13) Uani 1 2 d S T P . .
H1 H 0.3980 0.0272 1.0000 0.062 Uiso 1 2 calc R U P . .
C2 C 0.3814(3) -0.0999(3) 1.0000 0.0548(14) Uani 1 2 d S T P . .
H2 H 0.3176 -0.1321 1.0000 0.066 Uiso 1 2 calc R U P . .
C4 C 0.3762(2) -0.2476(4) 1.0000 0.0552(19) Uani 1 4 d S T P . .
C6 C 0.4754(4) 0.23769(18) 0.9016(3) 0.0465(12) Uani 1 2 d S T P A .
C7 C 0.3999(3) 0.19993(15) 0.8473(2) 0.0465(10) Uani 1 2 d DS TU P . .
C10 C 0.2644(3) 0.13220(17) 0.7430(3) 0.0516(12) Uani 1 2 d DS TU P . .
C8 C 0.3860(11) 0.2613(7) 0.8034(8) 0.058(3) Uani 0.38(2) 1 d D U P A 1
H8 H 0.4237 0.3245 0.8077 0.070 Uiso 0.38(2) 1 calc R U P A 1
C9 C 0.3174(12) 0.2256(7) 0.7560(9) 0.056(3) Uani 0.38(2) 1 d D U P A 1
H9 H 0.3040 0.2651 0.7302 0.068 Uiso 0.38(2) 1 calc R U P A 1
C11 C 0.1926(3) 0.09628(15) 0.6873(2) 0.0437(10) Uani 1 2 d S T P A .
C12 C 0.1956(4) 0.09780(18) 0.5000 0.0265(11) Uani 1 4 d S T P A .
C13 C 0.2955(4) 0.1478(2) 0.5000 0.073(2) Uani 1 4 d S T P . .
H13A H 0.3175 0.2123 0.4983 0.110 Uiso 0.25 1 d R U P B -1
H13B H 0.3175 0.1334 0.5437 0.110 Uiso 0.25 1 d R U P B -1
H13C H 0.3175 0.1302 0.4580 0.110 Uiso 0.25 1 d R U P B -1
C14 C 0.2351(2) 0.3394(2) 0.5941(2) 0.0562(10) Uani 1 1 d . . . . .
H14 H 0.2663 0.3068 0.5925 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2855(2) 0.4314(2) 0.5972(2) 0.0566(10) Uani 1 1 d . . . . .
H15 H 0.3472 0.4482 0.5973 0.068 Uiso 1 1 d R U . . .
C16 C 0.24062(16) 0.4812(3) 0.5979(2) 0.0398(10) Uani 1 2 d S T P . .
C17 C 0.28880(16) 0.5776(3) 0.5975(2) 0.0386(10) Uani 1 2 d S T P . .
Mn1 Mn 0.59660(3) 0.19320(5) 1.0000 0.02441(16) Uani 1 4 d S T P A .
Mn2 Mn 0.07084(2) 0.14167(4) 0.59292(3) 0.02816(13) Uani 1 2 d S T P A .
N2 N 0.14645(13) 0.2929(3) 0.59313(18) 0.0409(9) Uani 1 2 d S T P . .
N3 N 0.37888(12) 0.62112(12) 0.5992(2) 0.0429(9) Uani 1 2 d S T P . .
N4 N 0.2872(2) -0.2872(2) 1.0000 0.0564(16) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 1.0000 0.0134(11) Uani 1 12 d S T P . .
O2 O 0.50239(17) 0.18641(17) 0.92033(12) 0.0554(7) Uani 1 1 d . . . . .
O3 O 0.16737(16) 0.14657(16) 0.66436(12) 0.0579(6) Uani 1 1 d . . . . .
O4 O 0.0000 0.0000 0.5898(2) 0.0226(10) Uani 1 6 d S T P . .
O5 O 0.15537(18) 0.14273(19) 0.5000 0.0303(5) Uani 1 2 d S T P . .
C8A C 0.3572(7) 0.2498(5) 0.8271(5) 0.051(2) Uani 0.62(2) 1 d D U P A 2
H8A H 0.3757 0.3070 0.8476 0.061 Uiso 0.62(2) 1 calc R U P A 2
C9A C 0.2896(7) 0.2141(6) 0.7779(6) 0.055(2) Uani 0.62(2) 1 d D U P A 2
H9A H 0.2585 0.2453 0.7669 0.066 Uiso 0.62(2) 1 calc R U P A 2
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'
Mn Mn 0.3368 0.7283 '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'
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
_geom_angle_publ_flag
C2 C3 C2 122.7(6) . 8_655 ?
C2 C3 C4 118.7(3) 8_655 . ?
C2 C3 C4 118.7(3) . . ?
C1 N1 C1 119.2(5) . 8_655 ?
C1 N1 Mn1 120.4(2) . . ?
C1 N1 Mn1 120.4(2) 8_655 . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
N4 C4 C3 116.3(4) 2_657 . ?
N4 C4 C3 116.3(4) . . ?
N4 C4 N4 127.3(7) . 2_657 ?
O2 C6 C7 115.6(2) 12 . ?
O2 C6 C7 115.6(2) . . ?
O2 C6 O2 128.9(5) 12 . ?
C8 C7 C6 119.1(5) 12 . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 C8 108.4(11) . 12 ?
C8A C7 C6 120.5(3) 12 . ?
C8A C7 C6 120.5(3) . . ?
C8A C7 C8A 117.7(6) . 12 ?
C9 C10 C9 108.6(13) 12 . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 C11 121.3(5) 12 . ?
C9A C10 C11 120.9(3) 12 . ?
C9A C10 C11 120.9(3) . . ?
C9A C10 C9A 115.5(7) 12 . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(9) . . ?
C9 C8 H8 121.2 . . ?
C10 C9 H9 118.4 . . ?
C8 C9 C10 123.3(10) . . ?
C8 C9 H9 118.4 . . ?
O3 C11 C10 117.7(2) . . ?
O3 C11 C10 117.7(2) 12 . ?
O3 C11 O3 124.4(4) . 12 ?
O5 C12 C13 118.2(3) 9_556 . ?
O5 C12 C13 118.2(3) . . ?
O5 C12 O5 123.7(5) 9_556 . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.3 . . ?
C15 C14 H14 117.6 . . ?
N2 C14 H14 117.6 . . ?
N2 C14 C15 124.7(3) . . ?
C14 C15 H15 108.4 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 133.0 . . ?
C15 C16 C15 116.5(5) 8 . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 C17 121.8(2) 8 . ?
N3 C17 C16 118.9(2) 5_565 . ?
N3 C17 C16 118.9(2) . . ?
N3 C17 N3 122.2(5) 5_565 . ?
O1 Mn1 N1 180.0 . . ?
O1 Mn1 O2 92.69(7) . 4_557 ?
O1 Mn1 O2 92.69(7) . 8_655 ?
O1 Mn1 O2 92.69(7) . 11_657 ?
O1 Mn1 O2 92.69(7) . . ?
O2 Mn1 N1 87.31(7) 11_657 . ?
O2 Mn1 N1 87.31(7) 8_655 . ?
O2 Mn1 N1 87.31(7) . . ?
O2 Mn1 N1 87.31(7) 4_557 . ?
O2 Mn1 O2 174.63(14) 11_657 . ?
O2 Mn1 O2 174.63(14) 4_557 8_655 ?
O2 Mn1 O2 87.10(14) 11_657 8_655 ?
O2 Mn1 O2 87.10(14) 4_557 . ?
O2 Mn1 O2 92.65(14) 8_655 . ?
O2 Mn1 O2 92.65(14) 11_657 4_557 ?
N2 Mn2 O5 89.68(10) . 8 ?
N2 Mn2 O5 89.68(10) . . ?
O3 Mn2 N2 87.94(9) . . ?
O3 Mn2 N2 87.94(9) 8 . ?
O3 Mn2 O3 100.90(15) . 8 ?
O3 Mn2 O4 93.01(9) . . ?
O3 Mn2 O4 93.01(9) 8 . ?
O3 Mn2 O5 89.72(9) 8 8 ?
O3 Mn2 O5 169.02(9) 8 . ?
O3 Mn2 O5 169.02(9) . 8 ?
O3 Mn2 O5 89.72(9) . . ?
O4 Mn2 N2 178.50(13) . . ?
O4 Mn2 O5 89.17(11) . . ?
O4 Mn2 O5 89.17(11) . 8 ?
O5 Mn2 O5 79.55(10) . 8 ?
C14 N2 C14 116.8(4) 8 . ?
C14 N2 Mn2 121.6(2) . . ?
C14 N2 Mn2 121.6(2) 8 . ?
C17 N3 C17 117.7(5) 3_665 . ?
C4 N4 C4 112.7(7) . 3_545 ?
Mn1 O1 Mn1 120.0 . 3_655 ?
Mn1 O1 Mn1 120.002(1) 3_655 2_667 ?
Mn1 O1 Mn1 120.0 . 2_667 ?
C6 O2 Mn1 134.1(3) . . ?
C11 O3 Mn2 138.4(2) . . ?
Mn2 O4 Mn2 119.923(10) 3 5 ?
Mn2 O4 Mn2 119.923(10) 3 . ?
Mn2 O4 Mn2 119.922(10) . 5 ?
C12 O5 Mn2 122.68(13) . . ?
C12 O5 Mn2 122.68(13) . 4_556 ?
Mn2 O5 Mn2 100.44(10) 4_556 . ?
C7 C8A H8A 120.5 . . ?
C9A C8A C7 119.0(6) . . ?
C9A C8A H8A 120.5 . . ?
C10 C9A H9A 119.0 . . ?
C8A C9A C10 121.9(6) . . ?
C8A C9A H9A 119.0 . . ?
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
C3 C2 1.346(5) . ?
C3 C2 1.346(5) 8_655 ?
C3 C4 1.556(8) . ?
N1 C1 1.352(5) 8_655 ?
N1 C1 1.352(5) . ?
N1 Mn1 2.264(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.417(6) . ?
C2 H2 0.9500 . ?
C4 N4 1.328(4) . ?
C4 N4 1.328(4) 2_657 ?
C6 C7 1.514(6) . ?
C6 O2 1.235(3) 12 ?
C6 O2 1.235(3) . ?
C7 C8 1.448(10) 12 ?
C7 C8 1.448(10) . ?
C7 C8A 1.431(6) . ?
C7 C8A 1.432(6) 12 ?
C10 C9 1.416(9) . ?
C10 C9 1.416(9) 12 ?
C10 C11 1.492(6) . ?
C10 C9A 1.410(7) . ?
C10 C9A 1.410(7) 12 ?
C8 H8 0.9500 . ?
C8 C9 1.351(9) . ?
C9 H9 0.9500 . ?
C11 O3 1.223(3) . ?
C11 O3 1.223(3) 12 ?
C12 C13 1.488(8) . ?
C12 O5 1.269(4) 9_556 ?
C12 O5 1.269(4) . ?
C13 H13A 0.9787 . ?
C13 H13B 0.9808 . ?
C13 H13C 0.9808 . ?
C14 H14 0.9500 . ?
C14 C15 1.373(5) . ?
C14 N2 1.322(3) . ?
C15 H15 0.9505 . ?
C15 C16 1.412(4) . ?
C16 C15 1.412(4) 8 ?
C16 C17 1.435(7) . ?
C17 N3 1.342(3) . ?
C17 N3 1.342(3) 5_565 ?
Mn1 O1 2.0871(8) . ?
Mn1 O2 2.159(2) 4_557 ?
Mn1 O2 2.160(2) . ?
Mn1 O2 2.159(2) 11_657 ?
Mn1 O2 2.159(2) 8_655 ?
Mn2 N2 2.253(4) . ?
Mn2 O3 2.098(2) 8 ?
Mn2 O3 2.098(2) . ?
Mn2 O4 2.1110(6) . ?
Mn2 O5 2.2581(17) . ?
Mn2 O5 2.2581(17) 8 ?
N2 C14 1.322(3) 8 ?
N3 C17 1.342(3) 3_665 ?
N4 C4 1.328(4) 3_545 ?
O1 Mn1 2.0870(8) 2_667 ?
O1 Mn1 2.0871(8) 3_655 ?
O4 Mn2 2.1110(6) 3 ?
O4 Mn2 2.1110(6) 5 ?
O5 Mn2 2.2581(17) 4_556 ?
C8A H8A 0.9500 . ?
C8A C9A 1.362(6) . ?
C9A H9A 0.9500 . ?
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
C3 C4 N4 C4 180.000(0) . . . 3_545 ?
N1 C1 C2 C3 0.000(0) . . . . ?
C1 N1 C1 C2 0.000(0) 8_655 . . . ?
C2 C3 C2 C1 0.000(0) 8_655 . . . ?
C2 C3 C4 N4 180.000(0) . . . 2_657 ?
C2 C3 C4 N4 0.000(0) . . . . ?
C2 C3 C4 N4 180.000(0) 8_655 . . . ?
C2 C3 C4 N4 0.000(0) 8_655 . . 2_657 ?
C4 C3 C2 C1 180.000(0) . . . . ?
C6 C7 C8 C9 -179.2(9) . . . . ?
C6 C7 C8A C9A 179.8(6) . . . . ?
C7 C6 O2 Mn1 -173.6(3) . . . . ?
C7 C8 C9 C10 -5.9(17) . . . . ?
C7 C8A C9A C10 -4.2(11) . . . . ?
C10 C11 O3 Mn2 -176.8(3) . . . . ?
C8 C7 C8 C9 40.3(19) 12 . . . ?
C9 C10 C9 C8 -29(2) 12 . . . ?
C9 C10 C11 O3 -15.6(13) . . . . ?
C9 C10 C11 O3 -159.5(11) 12 . . . ?
C9 C10 C11 O3 15.6(13) 12 . . 12 ?
C9 C10 C11 O3 159.5(11) . . . 12 ?
C11 C10 C9 C8 -176.7(10) . . . . ?
C11 C10 C9A C8A -177.6(6) . . . . ?
C13 C12 O5 Mn2 114.1(2) . . . 4_556 ?
C13 C12 O5 Mn2 -114.1(2) . . . . ?
C14 C15 C16 C15 1.6(7) . . . 8 ?
C14 C15 C16 C17 -176.8(4) . . . . ?
C15 C14 N2 C14 1.2(7) . . . 8 ?
C15 C14 N2 Mn2 -177.2(3) . . . . ?
C15 C16 C17 N3 179.1(4) 8 . . . ?
C15 C16 C17 N3 2.5(6) 8 . . 5_565 ?
C15 C16 C17 N3 -179.1(4) . . . 5_565 ?
C15 C16 C17 N3 -2.5(6) . . . . ?
C16 C17 N3 C17 178.8(3) . . . 3_665 ?
Mn1 N1 C1 C2 180.000(0) . . . . ?
N2 C14 C15 C16 -1.5(6) . . . . ?
N3 C17 N3 C17 -4.7(9) 5_565 . . 3_665 ?
N4 C4 N4 C4 0.000(0) 2_657 . . 3_545 ?
O2 C6 C7 C8 -157.6(10) . . . . ?
O2 C6 C7 C8 21.4(11) 12 . . . ?
O2 C6 C7 C8 157.6(10) 12 . . 12 ?
O2 C6 C7 C8 -21.4(11) . . . 12 ?
O2 C6 C7 C8A 7.2(9) . . . 12 ?
O2 C6 C7 C8A -7.2(9) 12 . . . ?
O2 C6 C7 C8A -173.8(7) 12 . . 12 ?
O2 C6 C7 C8A 173.8(7) . . . . ?
O2 C6 O2 Mn1 7.5(9) 12 . . . ?
O3 C11 O3 Mn2 8.5(9) 12 . . . ?
O5 C12 O5 Mn2 -65.9(2) 9_556 . . 4_556 ?
O5 C12 O5 Mn2 65.9(2) 9_556 . . . ?
C8A C7 C8A C9A -13.3(15) 12 . . . ?
C9A C10 C11 O3 -12.3(9) 12 . . 12 ?
C9A C10 C11 O3 172.6(7) 12 . . . ?
C9A C10 C11 O3 12.3(9) . . . . ?
C9A C10 C11 O3 -172.6(7) . . . 12 ?
C9A C10 C9A C8A 21.1(15) 12 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52364
2 0.47636
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.779 -0.030 -0.285 2548.0 695.3 '1 12'C4H9NO'9'H2O''
