#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:13:17 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574943.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_1574943
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                   14.3719(3)
_cell_length_b                   14.3719(3)
_cell_length_c                   18.0827(6)
_cell_measurement_reflns_used    11376
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4500
_cell_measurement_theta_min      2.6040
_cell_volume                     3735.01(17)
_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      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50    2.00    --  -10.20  45.00  30.00   52
  2  ω     20.00  60.00   0.50    2.00    --  -10.20  45.00  30.00   80
  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  0.0248
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         2.299
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70414
_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    1.748
_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         5.091
_refine_diff_density_min         -3.617
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0043(3)
_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   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0590
_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)+(0.0527P)²+38.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4760
_reflns_number_total             5233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08700c2.cif
_cod_data_source_block           mnremecn_150_c_2
_cod_depositor_comments
'Adding full bibliography for 1574937--1574947.cif.'
_cod_original_cell_volume        3735.0(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1574943
_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
 N8-C21
 1.14 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 C22-C21
 1.456 with sigma of 0.02
 C19-C20
 1.456 with sigma of 0.01
 N7-C19
 1.14 with sigma of 0.02
 C19-N7
 1.137 with sigma of 0.01
 N8-C22
 2.59 with sigma of 0.04
 N7-C20
 2.59 with sigma of 0.04
 Re2-C18 \\sim Re2-C18A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4A
 with sigma of 0.02
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 Re1-N3 \\sim Re1-N3A
 with sigma of 0.04
 Re2-N4 \\sim Re2-N4A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C11-N2 \\sim C11A-N2A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N8 \\sim C21 \\sim C22 \\sim Re2: within 2.5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2.5A
N7 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Re1 \\sim C17 \\sim N3 \\sim Mn1 \\sim N4A \\sim C18A \\sim Re2: 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 \\sim N4 \\sim C18 \\sim Re2: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
Re2 \\sim N6: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
C13 \\sim C12 \\sim C11 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N1 \\sim C8 \\sim C9 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C8 \\sim C9A \\sim N2A \\sim C10A \\sim C11A \\sim C12A \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C8 \\sim C9 \\sim N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N8) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
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
 Re2, Mn1, C18A, N4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re2, Mn1, C18, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C8, C9, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9A, N2A, C10A, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C17)=Sof(N3)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C18A)=
 Sof(N4A)=1-FVAR(1)
 Sof(C18)=Sof(N4)=Sof(C11)=Sof(N2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H8AA)=
 Sof(H8AB)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=Sof(N3A)=
 Sof(C17A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C15(H15), C4(H4), C5(H5), C7(H7), C13(H13), C12(H12),
 C10(H10), 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 0.250000 0.250000 0.66879(3) 0.01626(14) Uani 1 4 d DS TU P . .
Re1 Re 0.750000 0.750000 0.83179(6) 0.0584(2) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55170(9) 0.44842(9) 0.74966(7) 0.0233(2) Uani 1 1 d D U . . .
N5 N 0.750000 0.750000 0.9197(6) 0.025(2) Uani 1 4 d S T P A .
O1 O 0.6411(4) 0.4133(4) 0.6807(3) 0.0259(12) Uani 1 1 d . . . . .
N6 N 0.250000 0.250000 0.5747(12) 0.072(5) Uani 1 4 d S TU P A .
C1 C 0.6532(5) 0.4453(5) 0.6124(4) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.7221(6) 0.4040(7) 0.5678(5) 0.0289(18) Uani 1 1 d . . . . .
H2 H 0.759130 0.354542 0.586515 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7354(7) 0.4368(6) 0.4952(5) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.782094 0.407871 0.465939 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3768(7) 0.3185(9) 0.6729(8) 0.015(2) Uani 0.603(11) 1 d D U P A 1
N4 N 0.4478(7) 0.3561(7) 0.6864(7) 0.0192(19) Uani 0.603(11) 1 d D U P A 1
O2 O 0.5835(7) 0.3552(8) 0.8199(4) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.6014(8) 0.5207(7) 0.5814(5) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.698(2) 0.6320(18) 0.7840(15) 0.048(4) Uani 0.397(11) 1 d D U P A 2
C15 C 0.5941(7) 0.2805(7) 0.9334(6) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.646649 0.247316 0.915587 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5640(8) 0.2636(9) 1.0022(7) 0.046(3) Uani 1 1 d D . . . .
N3 N 0.6610(14) 0.5621(14) 0.7719(13) 0.040(3) Uani 0.397(11) 1 d D U P A 2
C16 C 0.5523(10) 0.3434(10) 0.8878(7) 0.067(4) Uani 1 1 d D . . . .
C4 C 0.6868(9) 0.5057(8) 0.4651(6) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.697490 0.524791 0.415554 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4620(12) 0.3797(13) 0.9125(9) 0.040(3) Uani 0.603(11) 1 d D U P A 1
N1 N 0.5040(6) 0.5494(6) 0.6882(5) 0.0372(18) Uani 1 1 d . U . . .
N2 N 0.4353(9) 0.4810(9) 0.8081(7) 0.029(2) Uani 0.603(11) 1 d D U P A 1
C9 C 0.3763(10) 0.5477(10) 0.7692(8) 0.032(3) Uani 0.603(11) 1 d D U P A 1
H9A H 0.330155 0.513896 0.738672 0.038 Uiso 0.603(11) 1 calc R U P A 1
H9B H 0.342002 0.586139 0.805582 0.038 Uiso 0.603(11) 1 calc R U P A 1
C8 C 0.4325(8) 0.6070(7) 0.7225(6) 0.048(2) Uani 1 1 d D U . . .
H8AA H 0.461611 0.656882 0.752306 0.058 Uiso 0.603(11) 1 calc R U P A 1
H8AB H 0.393235 0.636346 0.683954 0.058 Uiso 0.603(11) 1 calc R U P A 1
H8BC H 0.434868 0.670346 0.700981 0.058 Uiso 0.397(11) 1 calc R U P A 2
H8BD H 0.370423 0.580420 0.711534 0.058 Uiso 0.397(11) 1 calc R U P A 2
C5 C 0.6189(9) 0.5496(8) 0.5093(7) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.584251 0.599950 0.489302 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5329(9) 0.5689(7) 0.6218(6) 0.053(4) Uani 1 1 d . . . . .
H7 H 0.504958 0.620903 0.598142 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4761(13) 0.2997(16) 1.0272(10) 0.047(4) Uani 0.603(11) 1 d D U P A 1
H13 H 0.451401 0.281302 1.073666 0.057 Uiso 0.603(11) 1 calc R U P A 1
N8 N 0.250000 0.250000 0.7984(14) 0.087(5) Uani 1 4 d DS TU P A .
C12 C 0.4293(13) 0.3598(14) 0.9838(9) 0.047(4) Uani 0.603(11) 1 d D U P A 1
H12 H 0.374175 0.388745 1.001547 0.056 Uiso 0.603(11) 1 calc R U P A 1
C10 C 0.4069(11) 0.4496(12) 0.8683(8) 0.040(3) Uani 0.603(11) 1 d D U P A 1
H10 H 0.348719 0.470457 0.886969 0.048 Uiso 0.603(11) 1 calc R U P A 1
C21 C 0.250000 0.250000 0.8616(15) 0.103(7) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.9425(17) 0.178(15) Uani 1 4 d DS TU P A .
N7 N 0.750000 0.750000 0.7095(10) 0.104(7) Uani 1 4 d DS TU P A .
C19 C 0.750000 0.750000 0.6470(10) 0.080(6) Uani 1 4 d DS TU P . .
C20 C 0.750000 0.750000 0.5666(10) 0.124(10) Uani 1 4 d DS TU P A .
C13A C 0.509(3) 0.3291(17) 1.0409(12) 0.044(7) Uani 0.397(11) 1 d D U P A 2
H13A H 0.493971 0.321374 1.091681 0.053 Uiso 0.397(11) 1 calc R U P A 2
C12A C 0.480(2) 0.4029(16) 1.0018(11) 0.042(6) Uani 0.397(11) 1 d D U P A 2
H12A H 0.438553 0.445960 1.024794 0.051 Uiso 0.397(11) 1 calc R U P A 2
C11A C 0.5070(17) 0.4188(13) 0.9282(9) 0.029(4) Uani 0.397(11) 1 d D U P A 2
C10A C 0.4621(16) 0.5003(12) 0.8906(10) 0.030(4) Uani 0.397(11) 1 d D U P A 2
H10A H 0.420847 0.538226 0.918488 0.037 Uiso 0.397(11) 1 calc R U P A 2
N2A N 0.4763(15) 0.5208(13) 0.8246(8) 0.032(4) Uani 0.397(11) 1 d D U P A 2
C9A C 0.445(2) 0.6129(16) 0.8009(11) 0.059(7) Uani 0.397(11) 1 d D U P A 2
H9AA H 0.385187 0.629133 0.825345 0.071 Uiso 0.397(11) 1 calc R U P A 2
H9AB H 0.491505 0.660825 0.813423 0.071 Uiso 0.397(11) 1 calc R U P A 2
C18A C 0.3713(11) 0.3177(13) 0.6985(12) 0.013(3) Uani 0.397(11) 1 d D U P A 2
N4A N 0.4386(10) 0.3524(11) 0.7204(11) 0.020(3) Uani 0.397(11) 1 d D U P A 2
N3A N 0.6388(12) 0.5506(11) 0.8154(9) 0.047(3) Uani 0.603(11) 1 d D U P A 1
C17A C 0.6810(14) 0.6212(13) 0.8201(10) 0.048(3) Uani 0.603(11) 1 d D U 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'
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
N6 Re2 C18 92.1(4) . 2 ?
N6 Re2 C18 92.1(4) . 3 ?
N6 Re2 C18 92.1(4) . 4 ?
N6 Re2 C18 92.1(4) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C18A 105.1(6) . 3 ?
N6 Re2 C18A 105.1(6) . . ?
N6 Re2 C18A 105.1(6) . 2 ?
N6 Re2 C18A 105.1(6) . 4 ?
C18 Re2 C18 89.93(3) . 3 ?
C18 Re2 C18 89.93(3) 2 3 ?
C18 Re2 C18 89.93(3) 2 4 ?
C18 Re2 C18 175.9(8) . 2 ?
C18 Re2 C18 175.9(8) 3 4 ?
C18 Re2 C18 89.93(3) . 4 ?
C18 Re2 N8 87.9(4) . . ?
C18 Re2 N8 87.9(4) 3 . ?
C18 Re2 N8 87.9(4) 2 . ?
C18 Re2 N8 87.9(4) 4 . ?
C18A Re2 C18 162.8(9) . 2 ?
C18A Re2 C18 90.2(8) 4 2 ?
C18A Re2 C18 88.7(9) . 3 ?
C18A Re2 C18 13.0(5) 3 3 ?
C18A Re2 C18 13.0(5) 2 2 ?
C18A Re2 C18 162.8(9) 4 3 ?
C18A Re2 C18 90.2(8) 2 3 ?
C18A Re2 C18 88.7(9) 3 2 ?
C18A Re2 N8 74.9(6) 2 . ?
C18A Re2 N8 74.9(6) 3 . ?
C18A Re2 N8 74.9(6) 4 . ?
C18A Re2 N8 74.9(6) . . ?
C18A Re2 C18A 86.1(3) 4 . ?
C18A Re2 C18A 86.1(3) 3 . ?
C18A Re2 C18A 86.1(3) 2 3 ?
C18A Re2 C18A 149.9(12) 2 . ?
N5 Re1 C17 115.0(8) . 4_565 ?
N5 Re1 C17 115.0(8) . 2_665 ?
N5 Re1 C17 115.0(8) . . ?
N5 Re1 C17 115.0(8) . 3_655 ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 95.7(5) . 3_655 ?
N5 Re1 C17A 95.7(5) . 4_565 ?
N5 Re1 C17A 95.7(5) . . ?
N5 Re1 C17A 95.7(5) . 2_665 ?
C17 Re1 C17 130.0(17) 2_665 . ?
C17 Re1 C17 130.0(17) 4_565 3_655 ?
C17 Re1 C17 79.7(7) 4_565 . ?
C17 Re1 C17 79.7(6) 2_665 3_655 ?
C17 Re1 C17 79.7(7) 3_655 . ?
C17 Re1 C17 79.7(7) 4_565 2_665 ?
C17 Re1 N7 65.0(8) . . ?
C17 Re1 N7 65.0(8) 4_565 . ?
C17 Re1 N7 65.0(8) 2_665 . ?
C17 Re1 N7 65.0(8) 3_655 . ?
C17 Re1 C17A 91.7(12) . 4_565 ?
C17 Re1 C17A 83.4(12) 3_655 2_665 ?
C17 Re1 C17A 91.7(12) 2_665 3_655 ?
C17 Re1 C17A 19.8(8) 3_655 3_655 ?
C17 Re1 C17A 19.8(8) 2_665 2_665 ?
C17 Re1 C17A 19.8(8) 4_565 4_565 ?
C17 Re1 C17A 83.4(11) 2_665 4_565 ?
C17 Re1 C17A 91.7(12) 4_565 2_665 ?
C17 Re1 C17A 148.9(11) 3_655 4_565 ?
C17 Re1 C17A 83.4(11) . 3_655 ?
C17 Re1 C17A 148.9(11) 4_565 3_655 ?
C17 Re1 C17A 148.9(11) . 2_665 ?
C17A Re1 N7 84.3(5) . . ?
C17A Re1 N7 84.3(5) 4_565 . ?
C17A Re1 N7 84.3(5) 3_655 . ?
C17A Re1 N7 84.3(5) 2_665 . ?
C17A Re1 C17A 89.43(11) 2_665 4_565 ?
C17A Re1 C17A 168.5(11) 4_565 3_655 ?
C17A Re1 C17A 89.43(11) . 4_565 ?
C17A Re1 C17A 168.5(11) . 2_665 ?
C17A Re1 C17A 89.43(11) . 3_655 ?
C17A Re1 C17A 89.43(11) 2_665 3_655 ?
O1 Mn1 N4 87.6(3) . . ?
O1 Mn1 O2 95.2(3) . . ?
O1 Mn1 N3 80.7(6) . . ?
O1 Mn1 N1 93.6(3) . . ?
O1 Mn1 N2 168.2(4) . . ?
O1 Mn1 N2A 163.4(7) . . ?
O1 Mn1 N4A 100.3(6) . . ?
O1 Mn1 N3A 98.4(5) . . ?
O2 Mn1 N4 94.7(5) . . ?
O2 Mn1 N3 102.6(7) . . ?
O2 Mn1 N1 171.2(3) . . ?
O2 Mn1 N2 90.7(4) . . ?
O2 Mn1 N2A 92.5(5) . . ?
O2 Mn1 N4A 84.1(6) . . ?
O2 Mn1 N3A 88.5(6) . . ?
N1 Mn1 N4 85.3(4) . . ?
N1 Mn1 N3 79.2(7) . . ?
N1 Mn1 N2 80.5(4) . . ?
N1 Mn1 N2A 79.1(5) . . ?
N1 Mn1 N4A 94.0(6) . . ?
N1 Mn1 N3A 90.6(6) . . ?
N2 Mn1 N4 81.8(5) . . ?
N2 Mn1 N3A 91.9(6) . . ?
N2A Mn1 N3 83.3(9) . . ?
N2A Mn1 N4A 95.0(9) . . ?
N4A Mn1 N3 173.2(8) . . ?
N3A Mn1 N4 172.9(5) . . ?
C1 O1 Mn1 128.3(5) . . ?
O1 C1 C2 118.6(8) . . ?
O1 C1 C6 123.9(7) . . ?
C2 C1 C6 117.5(8) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(9) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.0(9) . . ?
C4 C3 H3 118.0 . . ?
N4 C18 Re2 170.1(13) . . ?
C18 N4 Mn1 158.0(11) . . ?
C16 O2 Mn1 129.2(7) . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 C7 117.8(10) . . ?
C7 C6 C1 122.3(8) . . ?
N3 C17 Re1 165(3) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(11) . . ?
C16 C15 H15 118.6 . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 C13A 121.3(14) . . ?
C17 N3 Mn1 164(2) . . ?
O2 C16 C15 120.0(10) . . ?
O2 C16 C11 122.5(11) . . ?
O2 C16 C11A 121.4(12) . . ?
C15 C16 C11 116.2(11) . . ?
C15 C16 C11A 112.8(12) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(10) . . ?
C5 C4 H4 121.1 . . ?
C16 C11 C10 122.7(12) . . ?
C12 C11 C16 120.2(13) . . ?
C12 C11 C10 116.5(13) . . ?
C8 N1 Mn1 115.3(6) . . ?
C7 N1 Mn1 124.9(7) . . ?
C7 N1 C8 119.7(8) . . ?
C9 N2 Mn1 112.3(9) . . ?
C10 N2 Mn1 129.8(10) . . ?
C10 N2 C9 117.8(12) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 N2 110.1(12) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N1 C8 H8AA 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
N1 C8 H8BC 109.3 . . ?
N1 C8 H8BD 109.3 . . ?
C9 C8 N1 107.9(9) . . ?
C9 C8 H8AA 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
H8AA C8 H8AB 108.4 . . ?
H8BC C8 H8BD 108.0 . . ?
C9A C8 N1 111.6(13) . . ?
C9A C8 H8BC 109.3 . . ?
C9A C8 H8BD 109.3 . . ?
C6 C5 C4 121.5(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C6 C7 H7 116.7 . . ?
N1 C7 C6 126.6(9) . . ?
N1 C7 H7 116.7 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(15) . . ?
C12 C13 H13 120.4 . . ?
C21 N8 Re2 180.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C10 H10 119.0 . . ?
N2 C10 C11 122.1(13) . . ?
N2 C10 H10 119.0 . . ?
N8 C21 C22 180.000(17) . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.000(12) . . ?
C14 C13A H13A 121.9 . . ?
C12A C13A C14 116.2(17) . . ?
C12A C13A H13A 121.9 . . ?
C13A C12A H12A 118.7 . . ?
C13A C12A C11A 122.5(18) . . ?
C11A C12A H12A 118.7 . . ?
C16 C11A C10A 123.1(13) . . ?
C12A C11A C16 118.5(15) . . ?
C12A C11A C10A 115.8(15) . . ?
C11A C10A H10A 118.4 . . ?
N2A C10A C11A 123.2(15) . . ?
N2A C10A H10A 118.4 . . ?
C10A N2A Mn1 127.4(12) . . ?
C10A N2A C9A 116.3(15) . . ?
C9A N2A Mn1 115.8(12) . . ?
C8 C9A N2A 106.0(15) . . ?
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 . . ?
N4A C18A Re2 174.8(19) . . ?
C18A N4A Mn1 166.2(17) . . ?
C17A N3A Mn1 151.1(15) . . ?
N3A C17A Re1 176.9(18) . . ?
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 N6 1.70(2) . ?
Re2 C18 2.073(9) 2 ?
Re2 C18 2.073(9) 4 ?
Re2 C18 2.073(9) 3 ?
Re2 C18 2.073(9) . ?
Re2 N8 2.34(3) . ?
Re2 C18A 2.068(12) 3 ?
Re2 C18A 2.068(12) 2 ?
Re2 C18A 2.068(12) 4 ?
Re2 C18A 2.068(12) . ?
Re1 N5 1.589(11) . ?
Re1 C17 2.043(19) 3_655 ?
Re1 C17 2.043(19) 2_665 ?
Re1 C17 2.043(19) 4_565 ?
Re1 C17 2.043(19) . ?
Re1 N7 2.210(18) . ?
Re1 C17A 2.111(17) 2_665 ?
Re1 C17A 2.111(17) 4_565 ?
Re1 C17A 2.111(17) 3_655 ?
Re1 C17A 2.111(17) . ?
Mn1 O1 1.860(6) . ?
Mn1 N4 2.302(10) . ?
Mn1 O2 1.902(8) . ?
Mn1 N3 2.302(15) . ?
Mn1 N1 1.953(8) . ?
Mn1 N2 2.033(11) . ?
Mn1 N2A 2.023(14) . ?
Mn1 N4A 2.198(12) . ?
Mn1 N3A 2.266(13) . ?
O1 C1 1.329(10) . ?
C1 C2 1.407(11) . ?
C1 C6 1.430(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.328(16) . ?
C18 N4 1.179(13) . ?
O2 C16 1.318(14) . ?
C6 C5 1.392(14) . ?
C6 C7 1.407(13) . ?
C17 N3 1.16(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.340(16) . ?
C15 C16 1.361(15) . ?
C14 C13 1.438(19) . ?
C14 C13A 1.41(2) . ?
C16 C11 1.469(17) . ?
C16 C11A 1.461(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(14) . ?
C11 C12 1.402(19) . ?
C11 C10 1.51(2) . ?
N1 C8 1.458(12) . ?
N1 C7 1.302(13) . ?
N2 C9 1.460(16) . ?
N2 C10 1.247(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.448(15) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9A 1.43(2) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.35(2) . ?
N8 C21 1.142(17) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C21 C22 1.463(18) . ?
N7 C19 1.130(8) . ?
C19 C20 1.454(9) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.34(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.41(2) . ?
C11A C10A 1.50(2) . ?
C10A H10A 0.9500 . ?
C10A N2A 1.246(19) . ?
N2A C9A 1.46(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C18A N4A 1.157(15) . ?
N3A C17A 1.19(2) . ?
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
Re1 C17 N3 Mn1 72(16) . . . . ?
Mn1 O1 C1 C2 -175.8(6) . . . . ?
Mn1 O1 C1 C6 5.4(11) . . . . ?
Mn1 O2 C16 C15 -170.1(11) . . . . ?
Mn1 O2 C16 C11 24(3) . . . . ?
Mn1 O2 C16 C11A -19(3) . . . . ?
Mn1 N1 C8 C9 -34.8(12) . . . . ?
Mn1 N1 C8 C9A 30.9(18) . . . . ?
Mn1 N1 C7 C6 1(2) . . . . ?
Mn1 N2 C9 C8 -29.4(14) . . . . ?
Mn1 N2 C10 C11 3(3) . . . . ?
Mn1 N2A C9A C8 30(3) . . . . ?
O1 C1 C2 C3 179.7(7) . . . . ?
O1 C1 C6 C5 180.0(10) . . . . ?
O1 C1 C6 C7 0.8(16) . . . . ?
C1 C2 C3 C4 0.2(15) . . . . ?
C1 C6 C5 C4 0.3(19) . . . . ?
C1 C6 C7 N1 -4(2) . . . . ?
C2 C1 C6 C5 1.1(15) . . . . ?
C2 C1 C6 C7 -178.0(11) . . . . ?
C2 C3 C4 C5 1.2(17) . . . . ?
C3 C4 C5 C6 -1.4(19) . . . . ?
N4 Mn1 O1 C1 78.8(7) . . . . ?
O2 Mn1 O1 C1 173.3(7) . . . . ?
O2 C16 C11 C12 175.7(18) . . . . ?
O2 C16 C11 C10 -13(3) . . . . ?
O2 C16 C11A C12A -177(2) . . . . ?
O2 C16 C11A C10A 22(3) . . . . ?
C6 C1 C2 C3 -1.4(12) . . . . ?
C15 C14 C13 C12 -8(3) . . . . ?
C15 C14 C13A C12A 8(4) . . . . ?
C15 C16 C11 C12 9(3) . . . . ?
C15 C16 C11 C10 -180.0(17) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 175(2) . . . . ?
C14 C15 C16 O2 -178.2(14) . . . . ?
C14 C15 C16 C11 -11(2) . . . . ?
C14 C15 C16 C11A 28(2) . . . . ?
C14 C13 C12 C11 6(3) . . . . ?
C14 C13A C12A C11A -5(5) . . . . ?
N3 Mn1 O1 C1 -84.7(9) . . . . ?
C16 C15 C14 C13 11(2) . . . . ?
C16 C15 C14 C13A -22(3) . . . . ?
C16 C11 C12 C13 -7(3) . . . . ?
C16 C11 C10 N2 0(3) . . . . ?
C16 C11A C10A N2A -16(4) . . . . ?
N1 Mn1 O1 C1 -6.3(7) . . . . ?
N1 C8 C9A N2A -37(3) . . . . ?
N2 Mn1 O1 C1 53(2) . . . . ?
N2 C9 C8 N1 40.1(14) . . . . ?
C9 N2 C10 C11 179.3(16) . . . . ?
C8 N1 C7 C6 179.6(13) . . . . ?
C5 C6 C7 N1 176.5(14) . . . . ?
C7 C6 C5 C4 179.5(13) . . . . ?
C7 N1 C8 C9 146.8(12) . . . . ?
C7 N1 C8 C9A -147.4(18) . . . . ?
C12 C11 C10 N2 171(2) . . . . ?
C10 C11 C12 C13 -178(2) . . . . ?
C10 N2 C9 C8 153.8(15) . . . . ?
C13A C12A C11A C16 13(5) . . . . ?
C13A C12A C11A C10A 176(3) . . . . ?
C12A C11A C10A N2A -177(3) . . . . ?
C11A C10A N2A Mn1 5(4) . . . . ?
C11A C10A N2A C9A -167(3) . . . . ?
C10A N2A C9A C8 -157(2) . . . . ?
N2A Mn1 O1 C1 -69(2) . . . . ?
N4A Mn1 O1 C1 88.4(8) . . . . ?
N3A Mn1 O1 C1 -97.4(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)
