#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:13:17 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574946.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_1574946
loop_
_publ_author_name
'Song, Yanqing'
'Tsuji, Yuta'
'Sugimoto, Kunihisa'
'Kikuchi, Takashi'
'Shi, Yuxin'
'Murakami, Yusuke'
'Hiramatsu, Kotaro'
'Le Ouay, Benjamin'
'Ohba, Masaaki'
'Ohtani, Ryo'
_publ_section_title
;
 A ferroelectric proton conductor with colossal polarization induced by
 in-plane symmetry breaking in a two-dimensional coordination polymer.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13413
_journal_page_last               13421
_journal_paper_doi               10.1039/d4sc08700c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_weight         982.77
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3992(3)
_cell_length_b                   14.3992(3)
_cell_length_c                   18.2847(7)
_cell_measurement_reflns_used    9019
_cell_measurement_temperature    270
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.5810
_cell_volume                     3791.09(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    2.00    --    5.00  45.00  30.00   52
  2  ω      3.00  29.00   0.50    2.00    --    5.00  45.00  30.00   52
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.044
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00095(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0422
_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)+(0.0280P)²+12.2064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4312
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08700c2.cif
_cod_data_source_block           mnremecn_270_c_2
_cod_depositor_comments
'Adding full bibliography for 1574937--1574947.cif.'
_cod_original_cell_volume        3791.1(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1574946
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N7-C19
 1.14 with sigma of 0.02
 N8-C21
 1.14 with sigma of 0.02
 C19-C20
 1.456 with sigma of 0.01
 C21-N8
 1.137 with sigma of 0.01
 C19-N7
 1.137 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 C22-N8
 2.593 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 N8-C22
 2.59 with sigma of 0.04
 N7-C20
 2.59 with sigma of 0.04
 Re2-C9AA \\sim Re2-C9AB
 with sigma of 0.02
 Mn1-N18 \\sim Mn1-N18A
 with sigma of 0.02
 N18-C9AA \\sim N18A-C9AB
 with sigma of 0.02
 Re2-N18 \\sim Re2-N18A
 with sigma of 0.04
 Mn1-C9AA \\sim Mn1-C9AB
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 Re1-N3 \\sim Re1-N3A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re1 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N2 \\sim C12 \\sim C10 \\sim C9 \\sim C13 \\sim C11 \\sim C8 \\sim C14: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re2 \\sim C9AB \\sim N18A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re2 \\sim C9AA \\sim N18 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
5. Rigid body (RIGU) restrains
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H8BC)=Sof(H8BD)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(N18A)=
 Sof(C9AB)=Sof(N3A)=Sof(C17A)=1-FVAR(1)
 Sof(N2)=Sof(N18)=Sof(C17)=Sof(N3)=Sof(C9AA)=Sof(C10)=Sof(H10)=Sof(H8AA)=
 Sof(H8AB)=Sof(C11)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C12)=Sof(H12)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C4(H4), C7(H7), C15(H15), C14(H14), C14(H14A), C13(H13),
 C5(H5), C12(H12), C13A(H13A), C12A(H12A), C10A(H10A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Re2 Re 0.750000 0.750000 0.33237(3) 0.02657(11) Uani 1 4 d DS TU P . .
Re1 Re 0.250000 0.250000 0.16706(4) 0.05062(15) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55191(8) 0.44801(8) 0.25000(6) 0.03257(17) Uani 1 1 d D U . . .
O1 O 0.5866(3) 0.3590(3) 0.3192(3) 0.0385(11) Uani 1 1 d . . . . .
N2 N 0.5156(7) 0.5613(7) 0.1926(5) 0.037(2) Uani 0.668(12) 1 d D U P A 1
N1 N 0.4504(4) 0.4940(4) 0.3130(4) 0.0481(16) Uani 1 1 d . . . . .
O2 O 0.6450(5) 0.4171(5) 0.1809(3) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.5551(5) 0.3466(4) 0.3861(4) 0.0341(14) Uani 1 1 d . . . . .
N18 N 0.6455(7) 0.5527(6) 0.3097(6) 0.036(2) Uani 0.668(12) 1 d D U P A 1
C16 C 0.6554(6) 0.4468(7) 0.1129(5) 0.059(2) Uani 1 1 d D . . . .
C6 C 0.4792(6) 0.4000(7) 0.4145(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.3814(9) 0.3204(10) 0.1753(8) 0.050(3) Uani 0.668(12) 1 d D U P A 1
C3 C 0.5638(6) 0.2654(6) 0.5020(5) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.591214 0.219464 0.530559 0.061 Uiso 1 1 calc R U . . .
N3 N 0.4489(8) 0.3597(8) 0.1850(7) 0.055(2) Uani 0.668(12) 1 d D U P A 1
C9AA C 0.6821(8) 0.6229(6) 0.3216(6) 0.024(2) Uani 0.668(12) 1 d D U P A 1
C10 C 0.5466(10) 0.5893(10) 0.1266(8) 0.064(4) Uani 0.668(12) 1 d D U P A 1
H10 H 0.524900 0.644534 0.106417 0.077 Uiso 0.668(12) 1 calc R U P A 1
C2 C 0.5989(6) 0.2764(5) 0.4300(4) 0.0439(19) Uani 1 1 d . . . . .
C4 C 0.4966(7) 0.3135(7) 0.5326(5) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.479595 0.302801 0.580917 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4336(5) 0.4675(6) 0.3742(4) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.383535 0.495966 0.397244 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3930(6) 0.5654(8) 0.2768(6) 0.077(4) Uani 1 1 d D U . . .
H8AA H 0.344440 0.535554 0.248412 0.092 Uiso 0.668(12) 1 calc R U P A 1
H8AB H 0.363642 0.604240 0.313419 0.092 Uiso 0.668(12) 1 calc R U P A 1
H8BC H 0.330148 0.561222 0.295665 0.092 Uiso 0.332(12) 1 calc R U P A 2
H8BD H 0.417008 0.626143 0.289563 0.092 Uiso 0.332(12) 1 calc R U P A 2
C15 C 0.7183(6) 0.4075(6) 0.0686(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.752166 0.357649 0.086904 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6166(10) 0.5312(10) 0.0852(7) 0.053(4) Uani 0.668(12) 1 d D U P A 1
C14 C 0.7356(8) 0.4341(7) 0.0009(6) 0.066(3) Uani 1 1 d D U . . .
H14 H 0.772099 0.397419 -0.029579 0.079 Uiso 0.668(12) 1 calc R U P A 1
H14A H 0.790012 0.415166 -0.022146 0.079 Uiso 0.332(12) 1 calc R U P A 2
C13 C 0.6975(13) 0.5207(12) -0.0254(8) 0.074(6) Uani 0.668(12) 1 d D U P A 1
H13 H 0.714836 0.546085 -0.070113 0.089 Uiso 0.668(12) 1 calc R U P A 1
C5 C 0.4514(6) 0.3810(7) 0.4908(6) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.402843 0.414599 0.511497 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4495(9) 0.6218(8) 0.2294(7) 0.048(3) Uani 0.668(12) 1 d D U P A 1
H9A H 0.482213 0.668431 0.257754 0.058 Uiso 0.668(12) 1 calc R U P A 1
H9B H 0.410836 0.653241 0.193682 0.058 Uiso 0.668(12) 1 calc R U P A 1
C12 C 0.6343(12) 0.5631(13) 0.0193(8) 0.079(5) Uani 0.668(12) 1 d D U P A 1
H12 H 0.603222 0.615668 0.002808 0.094 Uiso 0.668(12) 1 calc R U P A 1
N6 N 0.750000 0.750000 0.4266(7) 0.078(5) Uani 1 4 d S T P A .
N5 N 0.250000 0.250000 0.0828(6) 0.048(3) Uani 1 4 d S T P A .
N7 N 0.250000 0.250000 0.2912(7) 0.094(3) Uani 1 4 d DS TU P A .
C19 C 0.250000 0.250000 0.3526(7) 0.074(4) Uani 1 4 d DS TU P . .
C20 C 0.250000 0.250000 0.4317(8) 0.138(8) Uani 1 4 d DS TU P A .
N8 N 0.750000 0.750000 0.2026(9) 0.090(3) Uani 1 4 d DS TU P A .
C21 C 0.750000 0.750000 0.1409(9) 0.109(5) Uani 1 4 d DS TU P . .
C22 C 0.750000 0.750000 0.0615(10) 0.186(10) Uani 1 4 d DS TU P A .
C13A C 0.6703(16) 0.492(2) -0.0373(12) 0.057(8) Uani 0.332(12) 1 d D U P A 2
H13A H 0.676143 0.506891 -0.086639 0.068 Uiso 0.332(12) 1 calc R U P A 2
C12A C 0.5993(14) 0.5246(19) 0.0050(10) 0.050(6) Uani 0.332(12) 1 d D U P A 2
H12A H 0.559982 0.569715 -0.014029 0.060 Uiso 0.332(12) 1 calc R U P A 2
C11A C 0.5844(12) 0.4940(15) 0.0721(8) 0.033(5) Uani 0.332(12) 1 d D U P A 2
C10A C 0.5028(13) 0.5424(17) 0.1065(9) 0.046(6) Uani 0.332(12) 1 d D U P A 2
H10A H 0.466792 0.583212 0.079159 0.055 Uiso 0.332(12) 1 calc R U P A 2
N2A N 0.4823(11) 0.5260(14) 0.1775(7) 0.035(4) Uani 0.332(12) 1 d D U P A 2
C9A C 0.3898(15) 0.558(2) 0.2005(10) 0.084(8) Uani 0.332(12) 1 d D U P A 2
H9AA H 0.375694 0.617842 0.178643 0.101 Uiso 0.332(12) 1 calc R U P A 2
H9AB H 0.342468 0.513924 0.185660 0.101 Uiso 0.332(12) 1 calc R U P A 2
N18A N 0.6487(14) 0.5652(12) 0.2778(13) 0.040(3) Uani 0.332(12) 1 d D U P A 2
C9AB C 0.6807(17) 0.6338(12) 0.2968(14) 0.030(4) Uani 0.332(12) 1 d D U P A 2
N3A N 0.4402(13) 0.3392(13) 0.2217(14) 0.047(3) Uani 0.332(12) 1 d D U P A 2
C17A C 0.3747(14) 0.3054(18) 0.2044(16) 0.048(4) Uani 0.332(12) 1 d D 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'
Re Re -1.0185 7.2310 '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
C9AA Re2 C9AA 89.49(6) 2_665 4_565 ?
C9AA Re2 C9AA 89.49(6) 2_665 3_655 ?
C9AA Re2 C9AA 169.2(6) 4_565 3_655 ?
C9AA Re2 C9AA 89.49(6) 3_655 . ?
C9AA Re2 C9AA 89.49(6) 4_565 . ?
C9AA Re2 C9AA 169.2(6) 2_665 . ?
C9AA Re2 N8 84.6(3) 2_665 . ?
C9AA Re2 N8 84.6(3) . . ?
C9AA Re2 N8 84.6(3) 3_655 . ?
C9AA Re2 N8 84.6(3) 4_565 . ?
N6 Re2 C9AA 95.4(3) . 3_655 ?
N6 Re2 C9AA 95.4(3) . 2_665 ?
N6 Re2 C9AA 95.4(3) . 4_565 ?
N6 Re2 C9AA 95.4(3) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C9AB 108.5(7) . . ?
N6 Re2 C9AB 108.5(7) . 3_655 ?
N6 Re2 C9AB 108.5(7) . 4_565 ?
N6 Re2 C9AB 108.5(7) . 2_665 ?
C9AB Re2 C9AA 85.7(10) 2_665 3_655 ?
C9AB Re2 C9AA 156.0(9) . 2_665 ?
C9AB Re2 C9AA 156.0(9) 4_565 3_655 ?
C9AB Re2 C9AA 13.3(7) 2_665 2_665 ?
C9AB Re2 C9AA 90.8(10) . 3_655 ?
C9AB Re2 C9AA 13.3(7) 3_655 3_655 ?
C9AB Re2 C9AA 90.8(10) 3_655 2_665 ?
C9AB Re2 C9AA 85.7(10) 4_565 2_665 ?
C9AB Re2 N8 71.5(7) 4_565 . ?
C9AB Re2 N8 71.5(7) . . ?
C9AB Re2 N8 71.5(7) 2_665 . ?
C9AB Re2 N8 71.5(7) 3_655 . ?
C9AB Re2 C9AB 84.2(4) 2_665 3_655 ?
C9AB Re2 C9AB 143.1(14) 2_665 . ?
C9AB Re2 C9AB 143.1(14) 4_565 3_655 ?
C9AB Re2 C9AB 84.2(4) 4_565 . ?
C9AB Re2 C9AB 84.2(4) 3_655 . ?
C17 Re1 C17 89.72(5) 2 3 ?
C17 Re1 C17 172.0(8) 3 4 ?
C17 Re1 C17 172.0(8) 2 . ?
C17 Re1 C17 89.72(6) 4 . ?
C17 Re1 C17 89.72(5) 2 4 ?
C17 Re1 C17 89.72(6) 3 . ?
C17 Re1 N7 86.0(4) . . ?
C17 Re1 N7 86.0(4) 2 . ?
C17 Re1 N7 86.0(4) 3 . ?
C17 Re1 N7 86.0(4) 4 . ?
N5 Re1 C17 94.0(4) . 4 ?
N5 Re1 C17 94.0(4) . 2 ?
N5 Re1 C17 94.0(4) . . ?
N5 Re1 C17 94.0(4) . 3 ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 109.2(9) . 4 ?
N5 Re1 C17A 109.2(9) . 3 ?
N5 Re1 C17A 109.2(9) . . ?
N5 Re1 C17A 109.2(9) . 2 ?
C17A Re1 C17 156.5(10) 4 3 ?
C17A Re1 C17 92.7(10) 3 2 ?
C17A Re1 C17 92.7(10) . 3 ?
C17A Re1 C17 84.7(10) 2 3 ?
C17A Re1 C17 156.5(10) . 2 ?
C17A Re1 C17 15.7(8) 2 2 ?
C17A Re1 C17 15.7(8) 3 3 ?
C17A Re1 C17 84.7(10) 4 2 ?
C17A Re1 N7 70.8(9) . . ?
C17A Re1 N7 70.8(9) 2 . ?
C17A Re1 N7 70.8(9) 3 . ?
C17A Re1 N7 70.8(9) 4 . ?
C17A Re1 C17A 83.8(5) . 3 ?
C17A Re1 C17A 83.8(5) 2 4 ?
C17A Re1 C17A 141.7(17) 3 4 ?
C17A Re1 C17A 83.8(5) 2 3 ?
C17A Re1 C17A 141.7(17) . 2 ?
C17A Re1 C17A 83.8(5) . 4 ?
O1 Mn1 N2 168.6(3) . . ?
O1 Mn1 N1 91.9(2) . . ?
O1 Mn1 O2 95.77(17) . . ?
O1 Mn1 N18 88.4(3) . . ?
O1 Mn1 N3 98.3(4) . . ?
O1 Mn1 N2A 164.8(6) . . ?
O1 Mn1 N18A 101.3(7) . . ?
O1 Mn1 N3A 82.6(6) . . ?
N2 Mn1 N18 82.4(4) . . ?
N2 Mn1 N3 90.6(4) . . ?
N1 Mn1 N2 80.8(3) . . ?
N1 Mn1 N18 86.4(3) . . ?
N1 Mn1 N3 90.6(4) . . ?
N1 Mn1 N2A 80.1(4) . . ?
N1 Mn1 N18A 94.3(6) . . ?
N1 Mn1 N3A 80.9(7) . . ?
O2 Mn1 N2 91.5(3) . . ?
O2 Mn1 N1 172.3(2) . . ?
O2 Mn1 N18 93.2(4) . . ?
O2 Mn1 N3 88.9(4) . . ?
O2 Mn1 N2A 92.6(4) . . ?
O2 Mn1 N18A 83.6(6) . . ?
O2 Mn1 N3A 100.6(7) . . ?
N3 Mn1 N18 172.8(4) . . ?
N2A Mn1 N18A 92.3(9) . . ?
N2A Mn1 N3A 83.3(8) . . ?
N18A Mn1 N3A 174.0(7) . . ?
C1 O1 Mn1 129.0(4) . . ?
C10 N2 Mn1 128.7(7) . . ?
C10 N2 C9 116.8(9) . . ?
C9 N2 Mn1 114.5(6) . . ?
C7 N1 Mn1 125.6(5) . . ?
C7 N1 C8 121.6(7) . . ?
C8 N1 Mn1 112.7(5) . . ?
C16 O2 Mn1 129.1(5) . . ?
O1 C1 C6 121.8(6) . . ?
O1 C1 C2 117.6(6) . . ?
C6 C1 C2 120.6(7) . . ?
C9AA N18 Mn1 158.0(9) . . ?
O2 C16 C15 120.6(8) . . ?
O2 C16 C11 124.3(9) . . ?
O2 C16 C11A 124.0(9) . . ?
C15 C16 C11 114.1(9) . . ?
C15 C16 C11A 111.5(9) . . ?
C1 C6 C5 116.7(8) . . ?
C7 C6 C1 123.0(7) . . ?
C7 C6 C5 120.3(7) . . ?
N3 C17 Re1 174.6(13) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C4 C3 C2 126.7(8) . . ?
C17 N3 Mn1 155.6(12) . . ?
N18 C9AA Re2 174.5(10) . . ?
N2 C10 H10 120.0 . . ?
N2 C10 C11 120.1(10) . . ?
C11 C10 H10 120.0 . . ?
C3 C2 C1 116.2(7) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C7 C6 128.4(7) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
N1 C8 H8AA 109.6 . . ?
N1 C8 H8AB 109.6 . . ?
N1 C8 H8BC 108.7 . . ?
N1 C8 H8BD 108.7 . . ?
H8AA C8 H8AB 108.1 . . ?
H8BC C8 H8BD 107.6 . . ?
C9 C8 N1 110.3(8) . . ?
C9 C8 H8AA 109.6 . . ?
C9 C8 H8AB 109.6 . . ?
C9A C8 N1 114.4(12) . . ?
C9A C8 H8BC 108.7 . . ?
C9A C8 H8BD 108.7 . . ?
C16 C15 H15 117.5 . . ?
C14 C15 C16 124.9(9) . . ?
C14 C15 H15 117.5 . . ?
C16 C11 C10 123.6(9) . . ?
C12 C11 C16 123.1(11) . . ?
C12 C11 C10 113.2(11) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 H14A 120.0 . . ?
C15 C14 C13 119.4(11) . . ?
C15 C14 C13A 120.0(12) . . ?
C13 C14 H14 120.3 . . ?
C13A C14 H14A 120.0 . . ?
C14 C13 H13 122.0 . . ?
C12 C13 C14 116.1(13) . . ?
C12 C13 H13 122.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C4 C5 H5 119.4 . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 N2 108.0(9) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C12 C13 121.4(13) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.0 . . ?
C21 N8 Re2 180.0 . . ?
N8 C21 C22 180.0 . . ?
C14 C13A H13A 122.8 . . ?
C12A C13A C14 114.3(17) . . ?
C12A C13A H13A 122.8 . . ?
C13A C12A H12A 118.8 . . ?
C11A C12A C13A 122.4(18) . . ?
C11A C12A H12A 118.8 . . ?
C16 C11A C10A 124.0(12) . . ?
C12A C11A C16 121.6(13) . . ?
C12A C11A C10A 111.2(15) . . ?
C11A C10A H10A 120.3 . . ?
N2A C10A C11A 119.4(14) . . ?
N2A C10A H10A 120.3 . . ?
C10A N2A Mn1 128.5(10) . . ?
C10A N2A C9A 114.7(13) . . ?
C9A N2A Mn1 116.1(11) . . ?
C8 C9A N2A 106.2(14) . . ?
C8 C9A H9AA 110.5 . . ?
C8 C9A H9AB 110.5 . . ?
N2A C9A H9AA 110.5 . . ?
N2A C9A H9AB 110.5 . . ?
H9AA C9A H9AB 108.7 . . ?
C9AB N18A Mn1 165(2) . . ?
N18A C9AB Re2 174(2) . . ?
C17A N3A Mn1 163(2) . . ?
N3A C17A Re1 176(3) . . ?
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
Re2 C9AA 2.084(8) 2_665 ?
Re2 C9AA 2.084(8) . ?
Re2 C9AA 2.084(8) 4_565 ?
Re2 C9AA 2.084(8) 3_655 ?
Re2 N6 1.723(12) . ?
Re2 N8 2.373(16) . ?
Re2 C9AB 2.054(12) 3_655 ?
Re2 C9AB 2.054(12) 2_665 ?
Re2 C9AB 2.054(12) . ?
Re2 C9AB 2.054(12) 4_565 ?
Re1 C17 2.152(11) 2 ?
Re1 C17 2.152(11) 3 ?
Re1 C17 2.152(11) 4 ?
Re1 C17 2.152(11) . ?
Re1 N5 1.540(12) . ?
Re1 N7 2.270(13) . ?
Re1 C17A 2.080(15) . ?
Re1 C17A 2.080(15) 3 ?
Re1 C17A 2.080(15) 4 ?
Re1 C17A 2.080(15) 2 ?
Mn1 O1 1.870(5) . ?
Mn1 N2 2.008(8) . ?
Mn1 N1 1.976(6) . ?
Mn1 O2 1.895(6) . ?
Mn1 N18 2.298(8) . ?
Mn1 N3 2.287(9) . ?
Mn1 N2A 2.006(12) . ?
Mn1 N18A 2.247(13) . ?
Mn1 N3A 2.304(13) . ?
O1 C1 1.316(9) . ?
N2 C10 1.349(14) . ?
N2 C9 1.456(12) . ?
N1 C7 1.207(9) . ?
N1 C8 1.475(10) . ?
O2 C16 1.324(10) . ?
C1 C6 1.435(11) . ?
C1 C2 1.436(9) . ?
N18 C9AA 1.161(10) . ?
C16 C15 1.340(12) . ?
C16 C11 1.430(14) . ?
C16 C11A 1.437(17) . ?
C6 C7 1.385(11) . ?
C6 C5 1.477(12) . ?
C17 N3 1.138(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.420(13) . ?
C3 C4 1.314(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.513(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(13) . ?
C7 H7 0.9300 . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C9 1.440(11) . ?
C8 C9A 1.400(18) . ?
C15 H15 0.9300 . ?
C15 C14 1.319(13) . ?
C11 C12 1.314(15) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C13 1.446(17) . ?
C14 C13A 1.44(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.367(17) . ?
C5 H5 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?
N7 C19 1.122(8) . ?
C19 C20 1.446(9) . ?
N8 C21 1.127(8) . ?
C21 C22 1.453(9) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.363(19) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.322(18) . ?
C11A C10A 1.503(17) . ?
C10A H10A 0.9300 . ?
C10A N2A 1.352(17) . ?
N2A C9A 1.471(17) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
N18A C9AB 1.144(15) . ?
N3A C17A 1.108(17) . ?
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
Mn1 O1 C1 C6 5.0(9) . . . . ?
Mn1 O1 C1 C2 -175.6(4) . . . . ?
Mn1 N2 C10 C11 1(2) . . . . ?
Mn1 N2 C9 C8 -29.4(12) . . . . ?
Mn1 N1 C7 C6 -0.3(15) . . . . ?
Mn1 N1 C8 C9 -34.5(10) . . . . ?
Mn1 N1 C8 C9A 28.0(18) . . . . ?
Mn1 O2 C16 C15 -170.6(7) . . . . ?
Mn1 O2 C16 C11 21.9(16) . . . . ?
Mn1 O2 C16 C11A -14.9(17) . . . . ?
Mn1 N2A C9A C8 29(3) . . . . ?
O1 Mn1 O2 C16 171.5(8) . . . . ?
O1 C1 C6 C7 0.4(12) . . . . ?
O1 C1 C6 C5 -178.8(7) . . . . ?
O1 C1 C2 C3 179.4(6) . . . . ?
N2 Mn1 O1 C1 43.9(18) . . . . ?
N2 Mn1 O2 C16 -17.3(9) . . . . ?
N2 C10 C11 C16 -2(2) . . . . ?
N2 C10 C11 C12 174.6(16) . . . . ?
N1 Mn1 O1 C1 -6.1(5) . . . . ?
N1 C8 C9 N2 40.0(11) . . . . ?
N1 C8 C9A N2A -35(3) . . . . ?
O2 Mn1 O1 C1 173.3(5) . . . . ?
O2 C16 C15 C14 -177.8(10) . . . . ?
O2 C16 C11 C10 -10(2) . . . . ?
O2 C16 C11 C12 174.1(16) . . . . ?
O2 C16 C11A C12A 178.0(19) . . . . ?
O2 C16 C11A C10A 20(3) . . . . ?
C1 C6 C7 N1 -2.8(16) . . . . ?
C1 C6 C5 C4 -0.6(14) . . . . ?
N18 Mn1 O1 C1 80.2(6) . . . . ?
N18 Mn1 O2 C16 -99.8(9) . . . . ?
C16 C15 C14 C13 11.1(19) . . . . ?
C16 C15 C14 C13A -17(2) . . . . ?
C16 C11 C12 C13 -5(3) . . . . ?
C16 C11A C10A N2A -14(3) . . . . ?
C6 C1 C2 C3 -1.2(10) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
N3 Mn1 O1 C1 -96.9(6) . . . . ?
N3 Mn1 O2 C16 73.3(9) . . . . ?
C10 N2 C9 C8 152.7(12) . . . . ?
C10 C11 C12 C13 178.5(18) . . . . ?
C2 C1 C6 C7 -179.0(8) . . . . ?
C2 C1 C6 C5 1.8(11) . . . . ?
C2 C3 C4 C5 2.2(15) . . . . ?
C4 C3 C2 C1 -1.0(13) . . . . ?
C7 N1 C8 C9 146.8(9) . . . . ?
C7 N1 C8 C9A -150.8(17) . . . . ?
C7 C6 C5 C4 -179.8(10) . . . . ?
C8 N1 C7 C6 178.3(10) . . . . ?
C15 C16 C11 C10 -178.1(14) . . . . ?
C15 C16 C11 C12 6(2) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 178.1(18) . . . . ?
C15 C14 C13 C12 -9(3) . . . . ?
C15 C14 C13A C12A 8(4) . . . . ?
C11 C16 C15 C14 -9.1(16) . . . . ?
C14 C13 C12 C11 6(3) . . . . ?
C14 C13A C12A C11A -9(4) . . . . ?
C5 C6 C7 N1 176.4(10) . . . . ?
C9 N2 C10 C11 179.1(13) . . . . ?
C13A C12A C11A C16 19(4) . . . . ?
C13A C12A C11A C10A 179(3) . . . . ?
C12A C11A C10A N2A -174(2) . . . . ?
C11A C16 C15 C14 23.6(17) . . . . ?
C11A C10A N2A Mn1 4(3) . . . . ?
C11A C10A N2A C9A -166(2) . . . . ?
C10A N2A C9A C8 -160(2) . . . . ?
N2A Mn1 O1 C1 -64(2) . . . . ?
N2A Mn1 O2 C16 4.3(11) . . . . ?
N18A Mn1 O1 C1 88.7(8) . . . . ?
N18A Mn1 O2 C16 -87.7(10) . . . . ?
N3A Mn1 O1 C1 -86.7(8) . . . . ?
N3A Mn1 O2 C16 87.9(10) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)
