#------------------------------------------------------------------------------
#$Date: 2023-05-30 01:53:47 +0300 (Tue, 30 May 2023) $
#$Revision: 284053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713185.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_7713185
loop_
_publ_author_name
'Xia, Cheng-Cai'
'Zhang, Xinyu'
'Zhang, Chengcheng'
'Li, Gang'
'Wei, Haiyan'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses and magnetic properties of a bis-bidentate nitronyl nitroxide
 radical based on triazolopyrimidine and its metal complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01277H
_journal_year                    2023
_chemical_formula_moiety         'C26 H38 Mn N12 O6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C27 H42 Cl2 Mn N12 O15'
_chemical_formula_weight         900.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-21
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.069(2)
_cell_angle_beta                 100.953(2)
_cell_angle_gamma                108.176(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1394(9)
_cell_length_b                   12.6882(11)
_cell_length_c                   14.9298(13)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.42
_cell_volume                     1958.0(3)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16264
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.086
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0447
_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)+(0.0589P)²+1.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7391
_reflns_number_total             8897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01277h2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7713185
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 Mn1-H4
 2.810075 with sigma of 0.02
 C25-H4
 1.897147 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O16 \\sim O15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O16)=Sof(H16)=Sof(H01D)=Sof(H01E)=Sof(H01F)=1-FVAR(1)
 Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(O15)=Sof(H15)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C01L(H01D,H01E,H01F), C01L(H01A,H01B,
 H01C)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O16(H16), O15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Mn1 Mn 0.29503(3) 0.57613(2) 0.74445(2) 0.02145(10) Uani 1 1 d D . . . .
O2 O 0.59937(17) 1.03450(13) 0.83839(14) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.45143(15) 0.65428(12) 0.85693(11) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.16806(16) 0.52058(14) 0.84106(11) 0.0292(3) Uani 1 1 d D . . . .
H4 H 0.119(2) 0.558(2) 0.8519(14) 0.044 Uiso 1 1 d D U . . .
O3 O 0.40272(18) 0.63051(14) 0.64110(13) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.427573 0.697307 0.629723 0.053 Uiso 1 1 calc R U . . .
O5 O 0.13683(15) 0.47458(12) 0.64261(11) 0.0258(3) Uani 1 1 d . . . . .
O6 O 0.00257(17) 0.12654(14) 0.74645(14) 0.0381(4) Uani 1 1 d . . . . .
N10 N 0.40384(18) 0.27443(15) 0.79655(13) 0.0238(4) Uani 1 1 d . . . . .
N9 N 0.27295(18) 0.22733(15) 0.77034(13) 0.0254(4) Uani 1 1 d . . . . .
N11 N 0.33531(17) 0.41450(15) 0.75729(13) 0.0244(4) Uani 1 1 d . . . . .
N12 N 0.56446(18) 0.45241(16) 0.81036(14) 0.0294(4) Uani 1 1 d . . . . .
N8 N 0.00197(18) 0.21177(15) 0.70524(14) 0.0267(4) Uani 1 1 d . . . . .
N7 N 0.06548(17) 0.37883(15) 0.65909(13) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.52711(17) 0.75614(14) 0.86106(12) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.59644(17) 0.93724(15) 0.85616(13) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.32356(17) 0.92925(15) 0.79736(13) 0.0250(4) Uani 1 1 d . . . . .
N5 N 0.26967(17) 0.74330(14) 0.75256(12) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.19799(17) 0.88640(15) 0.75108(13) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.04767(18) 0.71210(16) 0.67912(14) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.7070(2) 0.7195(2) 0.96431(17) 0.0335(5) Uani 1 1 d . . . . .
H1A H 0.801035 0.746114 0.986761 0.050 Uiso 1 1 calc R U . . .
H1B H 0.678361 0.640006 0.942536 0.050 Uiso 1 1 calc R U . . .
H1C H 0.664868 0.730353 1.014186 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6712(2) 0.78461(17) 0.88583(15) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.7118(2) 0.7505(2) 0.80074(17) 0.0311(5) Uani 1 1 d . . . . .
H2A H 0.689203 0.793857 0.751060 0.047 Uiso 1 1 calc R U . . .
H2B H 0.666896 0.670904 0.781902 0.047 Uiso 1 1 calc R U . . .
H2C H 0.805367 0.764797 0.814333 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7154(3) 0.9465(2) 1.01076(18) 0.0386(6) Uani 1 1 d . . . . .
H5A H 0.723433 1.025563 1.018856 0.058 Uiso 1 1 calc R U . . .
H5B H 0.789686 0.933845 1.050130 0.058 Uiso 1 1 calc R U . . .
H5C H 0.635515 0.901308 1.027520 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7118(2) 0.91346(18) 0.91081(16) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.8334(2) 0.9808(2) 0.88181(19) 0.0338(5) Uani 1 1 d . . . . .
H4A H 0.821504 0.968437 0.815084 0.051 Uiso 1 1 calc R U . . .
H4B H 0.905969 0.957599 0.911618 0.051 Uiso 1 1 calc R U . . .
H4C H 0.851557 1.060200 0.899918 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4913(2) 0.84455(17) 0.83731(15) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.3607(2) 0.83945(17) 0.79603(15) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.1655(2) 0.77422(17) 0.72490(15) 0.0230(4) Uani 1 1 d . . . . .
C10 C -0.0359(2) 0.7668(2) 0.65999(18) 0.0329(5) Uani 1 1 d . . . . .
H10 H -0.121135 0.725766 0.627873 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0073(2) 0.8821(2) 0.68404(18) 0.0331(5) Uani 1 1 d . . . . .
H11 H -0.071832 0.916424 0.667824 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1131(2) 0.94334(19) 0.73044(17) 0.0296(5) Uani 1 1 d . . . . .
H12 H 0.136535 1.021121 0.747400 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6491(2) 0.4010(2) 0.84037(17) 0.0307(5) Uani 1 1 d . . . . .
H22 H 0.737887 0.444779 0.857311 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6158(2) 0.2853(2) 0.84881(17) 0.0314(5) Uani 1 1 d . . . . .
H23 H 0.680987 0.253428 0.871106 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4902(2) 0.2203(2) 0.82484(16) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.464053 0.141873 0.827571 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4409(2) 0.38714(17) 0.78893(15) 0.0241(4) Uani 1 1 d . . . . .
C20 C 0.2384(2) 0.31506(17) 0.74631(15) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.1052(2) 0.30361(17) 0.70654(15) 0.0232(4) Uani 1 1 d . . . . .
C14 C -0.1221(2) 0.4009(2) 0.7071(2) 0.0374(6) Uani 1 1 d . . . . .
H14A H -0.216430 0.381983 0.692344 0.056 Uiso 1 1 calc R U . . .
H14B H -0.081989 0.481920 0.710095 0.056 Uiso 1 1 calc R U . . .
H14C H -0.095312 0.375396 0.766446 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0797(2) 0.34423(19) 0.63308(16) 0.0274(5) Uani 1 1 d . . . . .
C13 C -0.1212(2) 0.3809(2) 0.54039(19) 0.0401(6) Uani 1 1 d . . . . .
H13A H -0.078158 0.356242 0.496261 0.060 Uiso 1 1 calc R U . . .
H13B H -0.097187 0.462395 0.545305 0.060 Uiso 1 1 calc R U . . .
H13C H -0.215092 0.347891 0.519489 0.060 Uiso 1 1 calc R U . . .
C18 C -0.1132(2) 0.2159(2) 0.63606(18) 0.0312(5) Uani 1 1 d . . . . .
C17 C -0.2361(2) 0.1590(2) 0.6690(2) 0.0467(7) Uani 1 1 d . . . . .
H17A H -0.251599 0.078414 0.665747 0.070 Uiso 1 1 calc R U . . .
H17B H -0.309249 0.173699 0.629897 0.070 Uiso 1 1 calc R U . . .
H17C H -0.226990 0.188044 0.732484 0.070 Uiso 1 1 calc R U . . .
C16 C -0.1078(3) 0.1555(2) 0.5476(2) 0.0487(7) Uani 1 1 d . . . . .
H16A H -0.178729 0.158036 0.498533 0.073 Uiso 1 1 calc R U . . .
H16B H -0.116069 0.077716 0.556864 0.073 Uiso 1 1 calc R U . . .
H16C H -0.024984 0.192046 0.530627 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2139(3) 0.4877(3) 0.92824(19) 0.0477(7) Uani 1 1 d D . . . .
H25A H 0.235401 0.419383 0.919061 0.072 Uiso 1 1 calc R U . . .
H25B H 0.146540 0.473968 0.964197 0.072 Uiso 1 1 calc R U . . .
H25C H 0.291267 0.547217 0.961153 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4457(4) 0.5650(3) 0.5832(2) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.448697 0.596356 0.524366 0.080 Uiso 1 1 calc R U . . .
H26B H 0.385801 0.488297 0.572898 0.080 Uiso 1 1 calc R U . . .
H26C H 0.532276 0.565041 0.612558 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07298(6) 0.72330(5) 0.95331(4) 0.03401(14) Uani 1 1 d . . . . .
O13 O 0.0641(3) 0.7125(2) 1.04562(17) 0.0724(8) Uani 1 1 d . . . . .
O11 O 0.0271(2) 0.81017(19) 0.9204(2) 0.0744(8) Uani 1 1 d . . . . .
O14 O 0.2058(2) 0.7499(2) 0.94694(16) 0.0520(5) Uani 1 1 d . . . . .
O12 O -0.0014(2) 0.62023(18) 0.89697(17) 0.0563(6) Uani 1 1 d . . . . .
Cl2 Cl 0.69589(7) 0.81756(6) 0.45781(5) 0.04488(17) Uani 1 1 d . . . . .
O9 O 0.5650(3) 0.7703(4) 0.4143(2) 0.1091(13) Uani 1 1 d . . . . .
O7 O 0.7067(2) 0.8527(2) 0.55269(16) 0.0624(7) Uani 1 1 d . . . . .
O8 O 0.7527(5) 0.9101(2) 0.4141(2) 0.1197(16) Uani 1 1 d . . . . .
O10 O 0.7549(4) 0.7345(3) 0.4528(2) 0.0908(10) Uani 1 1 d . . . . .
O16 O 0.5081(3) 0.8460(3) 0.6325(2) 0.0486(8) Uani 0.688(4) 1 d . U P A 2
H16 H 0.561196 0.844536 0.599716 0.073 Uiso 0.688(4) 1 calc R U P A 2
C01L C 0.4461(3) 0.9250(3) 0.6031(2) 0.0547(8) Uani 1 1 d . . . . .
H01D H 0.427650 0.920637 0.535965 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01E H 0.502937 1.000232 0.628461 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01F H 0.365012 0.908701 0.624616 0.082 Uiso 0.688(4) 1 calc R U P A 2
H01A H 0.466813 0.979439 0.558717 0.082 Uiso 0.312(4) 1 calc R U P A 1
H01B H 0.514007 0.947671 0.659093 0.082 Uiso 0.312(4) 1 calc R U P A 1
H01C H 0.363041 0.921645 0.617908 0.082 Uiso 0.312(4) 1 calc R U P A 1
O15 O 0.4383(7) 0.8213(6) 0.5659(6) 0.0495(11) Uani 0.312(4) 1 d . U P A 1
H15 H 0.452595 0.825785 0.512641 0.074 Uiso 0.312(4) 1 calc R 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'
Cl Cl 0.1484 0.1585 '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
O1 Mn1 O4 89.45(6) . . ?
O1 Mn1 O3 95.32(7) . . ?
O1 Mn1 N11 90.52(6) . . ?
O1 Mn1 N5 81.92(6) . . ?
O4 Mn1 N11 86.24(7) . . ?
O4 Mn1 N5 90.52(6) . . ?
O3 Mn1 O4 174.51(7) . . ?
O3 Mn1 N11 96.40(7) . . ?
O3 Mn1 N5 87.47(7) . . ?
O5 Mn1 O1 170.86(6) . . ?
O5 Mn1 O4 85.63(6) . . ?
O5 Mn1 O3 90.00(7) . . ?
O5 Mn1 N11 81.49(6) . . ?
O5 Mn1 N5 105.78(6) . . ?
N5 Mn1 N11 171.82(7) . . ?
N1 O1 Mn1 123.46(12) . . ?
Mn1 O4 H4 119.5(13) . . ?
C25 O4 Mn1 121.55(16) . . ?
C25 O4 H4 104.9(13) . . ?
Mn1 O3 H3 122.9 . . ?
C26 O3 Mn1 127.64(17) . . ?
C26 O3 H3 109.5 . . ?
N7 O5 Mn1 120.84(12) . . ?
N9 N10 C21 110.87(17) . . ?
C24 N10 N9 126.43(19) . . ?
C24 N10 C21 122.69(19) . . ?
C20 N9 N10 101.18(17) . . ?
C21 N11 Mn1 134.24(15) . . ?
C21 N11 C20 103.04(17) . . ?
C20 N11 Mn1 121.84(14) . . ?
C22 N12 C21 115.3(2) . . ?
O6 N8 C19 126.33(19) . . ?
O6 N8 C18 122.61(18) . . ?
C19 N8 C18 110.50(18) . . ?
O5 N7 C19 126.91(18) . . ?
O5 N7 C15 121.21(17) . . ?
C19 N7 C15 111.62(17) . . ?
O1 N1 C3 121.14(16) . . ?
O1 N1 C7 126.49(18) . . ?
C7 N1 C3 112.13(17) . . ?
O2 N2 C6 122.34(18) . . ?
O2 N2 C7 126.20(18) . . ?
C7 N2 C6 111.21(16) . . ?
C8 N3 N4 101.20(17) . . ?
C8 N5 Mn1 125.72(14) . . ?
C9 N5 Mn1 130.87(15) . . ?
C9 N5 C8 103.23(17) . . ?
N3 N4 C9 110.99(17) . . ?
C12 N4 N3 126.58(19) . . ?
C12 N4 C9 122.42(19) . . ?
C10 N6 C9 114.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
N1 C3 C1 109.35(18) . . ?
N1 C3 C2 106.41(17) . . ?
N1 C3 C6 100.14(16) . . ?
C1 C3 C6 115.05(19) . . ?
C2 C3 C1 110.36(19) . . ?
C2 C3 C6 114.58(18) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C3 100.42(16) . . ?
N2 C6 C5 105.47(19) . . ?
N2 C6 C4 110.05(18) . . ?
C5 C6 C3 113.61(18) . . ?
C4 C6 C3 114.85(19) . . ?
C4 C6 C5 111.4(2) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C7 N2 109.11(18) . . ?
N1 C7 C8 124.73(19) . . ?
N2 C7 C8 126.14(18) . . ?
N3 C8 N5 116.22(19) . . ?
N3 C8 C7 121.55(19) . . ?
N5 C8 C7 122.23(18) . . ?
N5 C9 N4 108.35(19) . . ?
N5 C9 N6 128.7(2) . . ?
N6 C9 N4 122.96(19) . . ?
N6 C10 H10 117.8 . . ?
N6 C10 C11 124.5(2) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
N4 C12 H12 122.1 . . ?
C11 C12 N4 115.7(2) . . ?
C11 C12 H12 122.1 . . ?
N12 C22 H22 117.9 . . ?
N12 C22 C23 124.3(2) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
N10 C24 H24 122.1 . . ?
C23 C24 N10 115.7(2) . . ?
C23 C24 H24 122.1 . . ?
N11 C21 N10 108.49(18) . . ?
N11 C21 N12 129.0(2) . . ?
N12 C21 N10 122.51(19) . . ?
N9 C20 N11 116.39(19) . . ?
N9 C20 C19 121.26(19) . . ?
N11 C20 C19 122.29(18) . . ?
N8 C19 C20 125.34(19) . . ?
N7 C19 N8 109.06(19) . . ?
N7 C19 C20 125.42(19) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N7 C15 C14 106.49(19) . . ?
N7 C15 C13 109.98(18) . . ?
N7 C15 C18 99.66(17) . . ?
C14 C15 C18 113.8(2) . . ?
C13 C15 C14 110.7(2) . . ?
C13 C15 C18 115.3(2) . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C18 C15 100.37(17) . . ?
N8 C18 C17 109.7(2) . . ?
N8 C18 C16 105.2(2) . . ?
C17 C18 C15 115.2(2) . . ?
C17 C18 C16 111.9(2) . . ?
C16 C18 C15 113.3(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O13 Cl1 O11 110.5(2) . . ?
O13 Cl1 O14 108.97(16) . . ?
O13 Cl1 O12 110.47(16) . . ?
O11 Cl1 O14 108.75(15) . . ?
O11 Cl1 O12 109.32(15) . . ?
O14 Cl1 O12 108.84(14) . . ?
O9 Cl2 O7 109.88(19) . . ?
O9 Cl2 O10 107.6(2) . . ?
O8 Cl2 O9 109.0(3) . . ?
O8 Cl2 O7 109.18(18) . . ?
O8 Cl2 O10 111.9(2) . . ?
O10 Cl2 O7 109.16(18) . . ?
C01L O16 H16 109.5 . . ?
O16 C01L H01D 109.5 . . ?
O16 C01L H01E 109.5 . . ?
O16 C01L H01F 109.5 . . ?
H01D C01L H01E 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01E C01L H01F 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
O15 C01L H01A 109.5 . . ?
O15 C01L H01B 109.5 . . ?
O15 C01L H01C 109.5 . . ?
C01L O15 H15 109.5 . . ?
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
Mn1 O1 2.1280(16) . ?
Mn1 O4 2.1920(16) . ?
Mn1 O3 2.1353(17) . ?
Mn1 O5 2.1216(16) . ?
Mn1 N11 2.2391(18) . ?
Mn1 N5 2.2275(18) . ?
O2 N2 1.263(2) . ?
O1 N1 1.296(2) . ?
O4 H4 0.864(9) . ?
O4 C25 1.431(3) . ?
O3 H3 0.8400 . ?
O3 C26 1.422(3) . ?
O5 N7 1.289(2) . ?
O6 N8 1.265(2) . ?
N10 N9 1.363(3) . ?
N10 C24 1.362(3) . ?
N10 C21 1.375(3) . ?
N9 C20 1.326(3) . ?
N11 C21 1.335(3) . ?
N11 C20 1.361(3) . ?
N12 C22 1.326(3) . ?
N12 C21 1.336(3) . ?
N8 C19 1.354(3) . ?
N8 C18 1.503(3) . ?
N7 C19 1.342(3) . ?
N7 C15 1.505(3) . ?
N1 C3 1.499(3) . ?
N1 C7 1.341(3) . ?
N2 C6 1.506(3) . ?
N2 C7 1.351(3) . ?
N3 N4 1.364(3) . ?
N3 C8 1.329(3) . ?
N5 C8 1.363(3) . ?
N5 C9 1.335(3) . ?
N4 C9 1.376(3) . ?
N4 C12 1.357(3) . ?
N6 C9 1.337(3) . ?
N6 C10 1.321(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.521(3) . ?
C3 C2 1.519(3) . ?
C3 C6 1.564(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.525(3) . ?
C6 C4 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.449(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(3) . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.415(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(3) . ?
C24 H24 0.9500 . ?
C20 C19 1.449(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.521(4) . ?
C15 C13 1.511(3) . ?
C15 C18 1.557(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 C17 1.517(3) . ?
C18 C16 1.523(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 O13 1.409(2) . ?
Cl1 O11 1.418(2) . ?
Cl1 O14 1.434(2) . ?
Cl1 O12 1.444(2) . ?
Cl2 O9 1.405(3) . ?
Cl2 O7 1.441(2) . ?
Cl2 O8 1.398(3) . ?
Cl2 O10 1.411(3) . ?
O16 H16 0.8400 . ?
O16 C01L 1.423(5) . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
C01L O15 1.381(8) . ?
O15 H15 0.8400 . ?
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 N1 C3 -131.32(16) . . . . ?
Mn1 O1 N1 C7 42.5(3) . . . . ?
Mn1 O5 N7 C19 -39.6(3) . . . . ?
Mn1 O5 N7 C15 133.95(17) . . . . ?
Mn1 N11 C21 N10 168.31(15) . . . . ?
Mn1 N11 C21 N12 -12.3(4) . . . . ?
Mn1 N11 C20 N9 -169.11(15) . . . . ?
Mn1 N11 C20 C19 13.8(3) . . . . ?
Mn1 N5 C8 N3 -176.21(14) . . . . ?
Mn1 N5 C8 C7 4.8(3) . . . . ?
Mn1 N5 C9 N4 176.04(14) . . . . ?
Mn1 N5 C9 N6 -4.3(3) . . . . ?
O2 N2 C6 C3 -163.1(2) . . . . ?
O2 N2 C6 C5 78.7(3) . . . . ?
O2 N2 C6 C4 -41.6(3) . . . . ?
O2 N2 C7 N1 176.3(2) . . . . ?
O2 N2 C7 C8 -2.4(4) . . . . ?
O1 N1 C3 C1 -41.9(3) . . . . ?
O1 N1 C3 C2 77.3(2) . . . . ?
O1 N1 C3 C6 -163.10(18) . . . . ?
O1 N1 C7 N2 176.53(19) . . . . ?
O1 N1 C7 C8 -4.8(3) . . . . ?
O5 N7 C19 N8 -177.3(2) . . . . ?
O5 N7 C19 C20 -2.0(4) . . . . ?
O5 N7 C15 C14 -79.8(2) . . . . ?
O5 N7 C15 C13 40.2(3) . . . . ?
O5 N7 C15 C18 161.71(19) . . . . ?
O6 N8 C19 N7 -176.5(2) . . . . ?
O6 N8 C19 C20 8.2(4) . . . . ?
O6 N8 C18 C15 162.2(2) . . . . ?
O6 N8 C18 C17 40.5(3) . . . . ?
O6 N8 C18 C16 -80.0(3) . . . . ?
N10 N9 C20 N11 -1.8(3) . . . . ?
N10 N9 C20 C19 175.4(2) . . . . ?
N9 N10 C24 C23 -179.0(2) . . . . ?
N9 N10 C21 N11 -0.4(3) . . . . ?
N9 N10 C21 N12 -179.9(2) . . . . ?
N9 C20 C19 N8 12.8(3) . . . . ?
N9 C20 C19 N7 -161.8(2) . . . . ?
N11 C20 C19 N8 -170.2(2) . . . . ?
N11 C20 C19 N7 15.2(4) . . . . ?
N12 C22 C23 C24 0.3(4) . . . . ?
N7 C15 C18 N8 27.5(2) . . . . ?
N7 C15 C18 C17 145.2(2) . . . . ?
N7 C15 C18 C16 -84.1(2) . . . . ?
N1 C3 C6 N2 -24.60(19) . . . . ?
N1 C3 C6 C5 87.5(2) . . . . ?
N1 C3 C6 C4 -142.59(19) . . . . ?
N1 C7 C8 N3 160.9(2) . . . . ?
N1 C7 C8 N5 -20.1(3) . . . . ?
N2 C7 C8 N3 -20.7(3) . . . . ?
N2 C7 C8 N5 158.3(2) . . . . ?
N3 N4 C9 N5 -0.9(2) . . . . ?
N3 N4 C9 N6 179.5(2) . . . . ?
N3 N4 C12 C11 -179.7(2) . . . . ?
N4 N3 C8 N5 0.2(2) . . . . ?
N4 N3 C8 C7 179.29(19) . . . . ?
N6 C10 C11 C12 -0.4(4) . . . . ?
C1 C3 C6 N2 -141.68(19) . . . . ?
C1 C3 C6 C5 -29.6(3) . . . . ?
C1 C3 C6 C4 100.3(2) . . . . ?
C3 N1 C7 N2 -9.2(2) . . . . ?
C3 N1 C7 C8 169.5(2) . . . . ?
C2 C3 C6 N2 88.8(2) . . . . ?
C2 C3 C6 C5 -159.1(2) . . . . ?
C2 C3 C6 C4 -29.2(3) . . . . ?
C6 N2 C7 N1 -9.4(2) . . . . ?
C6 N2 C7 C8 172.0(2) . . . . ?
C7 N1 C3 C1 143.5(2) . . . . ?
C7 N1 C3 C2 -97.3(2) . . . . ?
C7 N1 C3 C6 22.2(2) . . . . ?
C7 N2 C6 C3 22.3(2) . . . . ?
C7 N2 C6 C5 -96.0(2) . . . . ?
C7 N2 C6 C4 143.8(2) . . . . ?
C8 N3 N4 C9 0.4(2) . . . . ?
C8 N3 N4 C12 -178.5(2) . . . . ?
C8 N5 C9 N4 0.9(2) . . . . ?
C8 N5 C9 N6 -179.4(2) . . . . ?
C9 N5 C8 N3 -0.8(3) . . . . ?
C9 N5 C8 C7 -179.8(2) . . . . ?
C9 N4 C12 C11 1.5(3) . . . . ?
C9 N6 C10 C11 0.4(4) . . . . ?
C10 N6 C9 N5 -179.1(2) . . . . ?
C10 N6 C9 N4 0.5(3) . . . . ?
C10 C11 C12 N4 -0.6(4) . . . . ?
C12 N4 C9 N5 178.1(2) . . . . ?
C12 N4 C9 N6 -1.6(3) . . . . ?
C22 N12 C21 N10 -0.6(3) . . . . ?
C22 N12 C21 N11 -180.0(2) . . . . ?
C22 C23 C24 N10 -2.1(3) . . . . ?
C24 N10 N9 C20 -177.3(2) . . . . ?
C24 N10 C21 N11 178.2(2) . . . . ?
C24 N10 C21 N12 -1.3(3) . . . . ?
C21 N10 N9 C20 1.2(2) . . . . ?
C21 N10 C24 C23 2.6(3) . . . . ?
C21 N11 C20 N9 1.6(3) . . . . ?
C21 N11 C20 C19 -175.6(2) . . . . ?
C21 N12 C22 C23 1.0(4) . . . . ?
C20 N11 C21 N10 -0.6(2) . . . . ?
C20 N11 C21 N12 178.8(2) . . . . ?
C19 N8 C18 C15 -25.9(2) . . . . ?
C19 N8 C18 C17 -147.6(2) . . . . ?
C19 N8 C18 C16 91.9(2) . . . . ?
C19 N7 C15 C14 94.7(2) . . . . ?
C19 N7 C15 C13 -145.3(2) . . . . ?
C19 N7 C15 C18 -23.8(2) . . . . ?
C14 C15 C18 N8 -85.4(2) . . . . ?
C14 C15 C18 C17 32.3(3) . . . . ?
C14 C15 C18 C16 162.9(2) . . . . ?
C15 N7 C19 N8 8.5(3) . . . . ?
C15 N7 C19 C20 -176.1(2) . . . . ?
C13 C15 C18 N8 145.2(2) . . . . ?
C13 C15 C18 C17 -97.1(3) . . . . ?
C13 C15 C18 C16 33.5(3) . . . . ?
C18 N8 C19 N7 12.0(3) . . . . ?
C18 N8 C19 C20 -163.4(2) . . . . ?
