#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:00:38 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247751.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_7247751
loop_
_publ_author_name
'Li, Duqingcuo'
'Liu, Yichen'
'Xiang, Ruifang'
'Li, Yuyan'
'Qin, Tianrui'
'Dong, Xiu Yan'
'Sakiyama, Hiroshi'
'Muddassir, Mohd.'
'Liu, Jianqiang'
_publ_section_title
;
 Synthesis, structure, and investigation of unique magnetic properties in
 two novel Mn-based coordination polymers
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6777
_journal_page_last               6785
_journal_paper_doi               10.1039/D3CE01060K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Mn N2 O5, C6 H5 N2'
_chemical_formula_sum            'C24 H17 Mn N4 O5'
_chemical_formula_weight         496.35
_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             2021-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.8320(10)
_cell_angle_beta                 111.2460(10)
_cell_angle_gamma                108.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5840(2)
_cell_length_b                   10.5520(3)
_cell_length_c                   11.7635(3)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      5.26
_cell_volume                     1025.39(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12217
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.096
_diffrn_reflns_theta_min         5.255
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.653
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1092 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.6838. The λ/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0403P)²+0.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             3960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01060k2.cif
_cod_data_source_block           dongxy87
_cod_depositor_comments
'Adding full bibliography for 7247750--7247751.cif.'
_cod_database_code               7247751
_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   0.383
_shelx_estimated_absorpt_t_min   0.332
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17A) = Uanis(C17)
Uanis(C16A) = Uanis(C16)
4. Same fragment restrains
{C12, C13A, C14A, C15, C16A, C17A, C7, C10, C16, C6, C19, C18, C17, C22} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C12, C13A, C14A, C15, C16A, C17A, C7, C10, C16, C6, C19, C18, C17, C22}
{C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as
{C23A, C24A, C24}
5. Others
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(2)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A),
 C7(H7), C10(H10), C16(H16), C6(H6), C19(H19), C17(H17), C21(H21), C20(H20),
 C23A(H23A), C24A(H24A), C24(H24), C23(H23), C14(H14), C13(H13)
;
_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 1.21385(3) 0.95028(2) 1.03503(2) 0.01671(9) Uani 1 1 d . . . . .
O2 O 0.82151(14) 0.88231(11) 0.88091(11) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.99200(14) 0.78774(12) 0.98729(12) 0.0251(3) Uani 1 1 d . . . . .
O5 O 1.28243(15) 0.81633(12) 0.93747(13) 0.0257(3) Uani 1 1 d D . . . .
O4 O -0.51133(14) 0.06621(12) 0.14588(12) 0.0238(3) Uani 1 1 d . . . . .
O3 O -0.65147(15) -0.08355(14) 0.22328(14) 0.0360(3) Uani 1 1 d . . . . .
N2 N 0.18406(17) 0.24027(13) 0.70283(13) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.20194(17) 0.06753(13) 0.87241(13) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.20043(19) 0.50598(16) 0.34607(14) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.74449(19) 0.52875(17) 0.91444(15) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.852501 0.533538 0.952941 0.024 Uiso 1 1 calc R . . . .
N3 N -0.0570(2) 0.42703(17) 0.21635(17) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.71490(19) 0.64614(16) 0.88676(15) 0.0180(3) Uani 1 1 d . . . . .
C8 C 0.32031(19) 0.26639(16) 0.80334(15) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.6171(2) 0.40487(16) 0.88607(16) 0.0194(3) Uani 1 1 d . . . . .
H4 H 0.638067 0.325162 0.905476 0.023 Uiso 1 1 calc R . . . .
C5 C 0.45792(19) 0.39677(16) 0.82908(15) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.8529(2) 0.78214(16) 0.92090(15) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.3303(2) 0.17775(16) 0.88706(15) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.430351 0.196420 0.955505 0.022 Uiso 1 1 calc R . . . .
C11 C 0.0563(2) 0.12649(16) 0.68481(16) 0.0188(3) Uani 1 1 d . . . . .
C12 C -0.0927(2) 0.09589(17) 0.57095(17) 0.0227(4) Uani 1 1 d D . . . .
C13A C -0.2437(5) 0.0025(5) 0.5680(5) 0.0189(10) Uani 0.483(9) 1 d D . P A 2
H13A H -0.247646 -0.039062 0.636580 0.023 Uiso 0.483(9) 1 calc R . P A 2
C14A C -0.3815(5) -0.0237(5) 0.4617(5) 0.0205(11) Uani 0.483(9) 1 d D . P A 2
H14A H -0.483319 -0.081392 0.457805 0.025 Uiso 0.483(9) 1 calc R . P A 2
C15 C -0.3716(2) 0.03867(18) 0.35134(19) 0.0283(4) Uani 1 1 d D . . . .
C16A C -0.2290(16) 0.1382(11) 0.3742(14) 0.0184(13) Uani 0.483(9) 1 d D U P A 2
H16A H -0.221681 0.191883 0.313350 0.022 Uiso 0.483(9) 1 calc R . P A 2
C17A C -0.0899(13) 0.1664(10) 0.4843(12) 0.0171(12) Uani 0.483(9) 1 d D U P A 2
H17A H 0.007752 0.238155 0.495650 0.020 Uiso 0.483(9) 1 calc R . P A 2
C7 C 0.5560(2) 0.63742(16) 0.82734(17) 0.0219(3) Uani 1 1 d D . . . .
H7 H 0.535291 0.716832 0.806373 0.026 Uiso 1 1 calc R . . . .
C10 C 0.0657(2) 0.04256(16) 0.77205(16) 0.0191(3) Uani 1 1 d D . . . .
H10 H -0.027755 -0.034674 0.759642 0.023 Uiso 1 1 calc R . . . .
C16 C -0.2390(15) 0.1646(10) 0.3802(13) 0.0184(13) Uani 0.517(9) 1 d D U P A 1
H16 H -0.244166 0.227217 0.325879 0.022 Uiso 0.517(9) 1 calc R . P A 1
C6 C 0.4281(2) 0.51381(16) 0.79865(17) 0.0211(3) Uani 1 1 d D . . . .
H6 H 0.320149 0.508701 0.758316 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0600(2) 0.3954(2) 0.28914(18) 0.0301(4) Uani 1 1 d D . . . .
H19 H 0.048593 0.305079 0.301181 0.036 Uiso 1 1 calc R . . . .
C18 C -0.5206(2) 0.00454(17) 0.23336(19) 0.0263(4) Uani 1 1 d D . . . .
C17 C -0.1044(12) 0.1938(9) 0.4872(11) 0.0171(12) Uani 0.517(9) 1 d D U P A 1
H17 H -0.016476 0.278743 0.508417 0.020 Uiso 0.517(9) 1 calc R . P A 1
C22 C 0.3522(2) 0.50382(19) 0.42535(17) 0.0252(4) Uani 1 1 d D . . . .
C21 C 0.1681(2) 0.6168(2) 0.30293(19) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.242023 0.709007 0.324336 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0102(2) 0.5669(2) 0.22418(19) 0.0320(4) Uani 1 1 d . . . . .
H20 H -0.046419 0.619860 0.180649 0.038 Uiso 1 1 calc R . . . .
C23A C 0.3586(5) 0.3975(4) 0.4875(4) 0.0315(10) Uani 0.519(5) 1 d D . P B 2
H23A H 0.261465 0.327189 0.479281 0.038 Uiso 0.519(5) 1 calc R . P B 2
C24A C 0.4926(5) 0.6064(4) 0.4380(4) 0.0295(10) Uani 0.519(5) 1 d D . P B 2
H24A H 0.488066 0.679729 0.395945 0.035 Uiso 0.519(5) 1 calc R . P B 2
C24 C 0.4685(5) 0.6191(4) 0.5109(4) 0.0262(10) Uani 0.481(5) 1 d D . P B 1
H24 H 0.447804 0.700773 0.517767 0.031 Uiso 0.481(5) 1 calc R . P B 1
C23 C 0.3834(5) 0.3833(4) 0.4126(4) 0.0257(10) Uani 0.481(5) 1 d D . P B 1
H23 H 0.303547 0.304133 0.351921 0.031 Uiso 0.481(5) 1 calc R . P B 1
C14 C -0.3560(5) -0.0591(5) 0.4149(5) 0.0275(13) Uani 0.517(9) 1 d . . P A 1
H14 H -0.438751 -0.147989 0.386132 0.033 Uiso 0.517(9) 1 calc R . P A 1
C13 C -0.2196(5) -0.0313(5) 0.5227(6) 0.0284(13) Uani 0.517(9) 1 d . . P A 1
H13 H -0.211749 -0.102878 0.566415 0.034 Uiso 0.517(9) 1 calc R . P A 1
H5A H 1.349(3) 0.852(2) 0.906(2) 0.043 Uiso 1 1 d DR . . . .
H5B H 1.220(3) 0.7368(14) 0.894(2) 0.043 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Mn1 O5 167.45(5) 2_777 . ?
O2 Mn1 O4 88.12(5) 2_777 1_766 ?
O2 Mn1 O3 91.03(5) 2_777 1_766 ?
O2 Mn1 N1 84.46(5) 2_777 1_665 ?
O2 Mn1 C18 88.78(5) 2_777 1_766 ?
O1 Mn1 O2 102.29(5) . 2_777 ?
O1 Mn1 O5 88.41(5) . . ?
O1 Mn1 O4 154.51(5) . 1_766 ?
O1 Mn1 O3 98.46(5) . 1_766 ?
O1 Mn1 N1 110.07(5) . 1_665 ?
O1 Mn1 C18 126.78(5) . 1_766 ?
O5 Mn1 O4 84.77(5) . 1_766 ?
O5 Mn1 O3 93.88(6) . 1_766 ?
O5 Mn1 N1 85.72(5) . 1_665 ?
O5 Mn1 C18 90.00(6) . 1_766 ?
O4 Mn1 N1 93.90(5) 1_766 1_665 ?
O4 Mn1 C18 29.05(5) 1_766 1_766 ?
O3 Mn1 O4 57.69(5) 1_766 1_766 ?
O3 Mn1 N1 151.43(5) 1_766 1_665 ?
O3 Mn1 C18 28.66(5) 1_766 1_766 ?
N1 Mn1 C18 122.83(6) 1_665 1_766 ?
C1 O2 Mn1 132.31(10) . 2_777 ?
C1 O1 Mn1 128.02(11) . . ?
Mn1 O5 H5A 118.1(18) . . ?
Mn1 O5 H5B 124.8(18) . . ?
H5A O5 H5B 109(2) . . ?
C18 O4 Mn1 88.76(10) . 1_344 ?
C18 O3 Mn1 92.22(11) . 1_344 ?
C8 N2 C11 117.81(14) . . ?
C9 N1 Mn1 118.97(11) . 1_445 ?
C10 N1 Mn1 123.15(11) . 1_445 ?
C10 N1 C9 117.16(14) . . ?
C19 N4 C22 125.96(16) . . ?
C19 N4 C21 106.15(16) . . ?
C21 N4 C22 127.69(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.28(15) . . ?
C19 N3 C20 105.40(17) . . ?
C3 C2 C1 120.58(15) . . ?
C3 C2 C7 119.46(15) . . ?
C7 C2 C1 119.97(14) . . ?
N2 C8 C5 118.17(14) . . ?
N2 C8 C9 121.17(15) . . ?
C9 C8 C5 120.53(15) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.87(14) . . ?
C4 C5 C6 119.53(15) . . ?
C6 C5 C8 119.58(15) . . ?
O2 C1 C2 118.25(15) . . ?
O1 C1 O2 124.44(15) . . ?
O1 C1 C2 117.31(15) . . ?
N1 C9 C8 121.27(15) . . ?
N1 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N2 C11 C12 117.46(15) . . ?
N2 C11 C10 120.41(15) . . ?
C10 C11 C12 122.12(15) . . ?
C13A C12 C11 118.2(2) . . ?
C17A C12 C11 120.0(5) . . ?
C17A C12 C13A 121.2(5) . . ?
C17 C12 C11 120.8(4) . . ?
C13 C12 C11 124.4(2) . . ?
C13 C12 C17 114.0(4) . . ?
C12 C13A H13A 121.3 . . ?
C14A C13A C12 117.4(3) . . ?
C14A C13A H13A 121.3 . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15 120.5(3) . . ?
C15 C14A H14A 119.8 . . ?
C16A C15 C14A 115.0(7) . . ?
C16A C15 C18 123.9(7) . . ?
C16 C15 C18 119.5(6) . . ?
C18 C15 C14A 120.4(2) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 C18 118.6(2) . . ?
C15 C16A H16A 118.5 . . ?
C15 C16A C17A 122.9(12) . . ?
C17A C16A H16A 118.5 . . ?
C12 C17A C16A 121.2(10) . . ?
C12 C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.50(15) . . ?
C6 C7 H7 119.7 . . ?
N1 C10 C11 122.06(15) . . ?
N1 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(10) . . ?
C17 C16 H16 120.6 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.95(15) . . ?
C7 C6 H6 120.0 . . ?
N4 C19 H19 123.8 . . ?
N3 C19 N4 112.44(17) . . ?
N3 C19 H19 123.8 . . ?
O4 C18 Mn1 62.19(9) . 1_344 ?
O4 C18 C15 119.12(16) . . ?
O3 C18 Mn1 59.12(9) . 1_344 ?
O3 C18 O4 121.25(16) . . ?
O3 C18 C15 119.63(17) . . ?
C15 C18 Mn1 177.02(15) . 1_344 ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C23A C22 N4 120.2(2) . . ?
C24A C22 N4 119.7(2) . . ?
C24A C22 C23A 120.1(3) . . ?
C24 C22 N4 120.3(2) . . ?
C24 C22 C23 120.3(3) . . ?
C23 C22 N4 119.4(2) . . ?
N4 C21 H21 127.0 . . ?
C20 C21 N4 106.05(17) . . ?
C20 C21 H21 127.0 . . ?
N3 C20 H20 125.0 . . ?
C21 C20 N3 109.94(18) . . ?
C21 C20 H20 125.0 . . ?
C22 C23A H23A 120.0 . . ?
C22 C23A C24A 120.0(3) . 2_666 ?
C24A C23A H23A 120.0 2_666 . ?
C22 C24A C23A 119.9(3) . 2_666 ?
C22 C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 2_666 . ?
C22 C24 H24 120.0 . . ?
C22 C24 C23 120.1(3) . 2_666 ?
C23 C24 H24 120.0 2_666 . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) 2_666 . ?
C24 C23 H23 120.2 2_666 . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.7(3) . . ?
C14 C13 H13 118.1 . . ?
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 O2 2.1475(12) 2_777 ?
Mn1 O1 2.1010(12) . ?
Mn1 O5 2.1634(13) . ?
Mn1 O4 2.3104(12) 1_766 ?
Mn1 O3 2.2430(14) 1_766 ?
Mn1 N1 2.3351(14) 1_665 ?
Mn1 C18 2.6115(18) 1_766 ?
O2 C1 1.265(2) . ?
O1 C1 1.257(2) . ?
O5 H5A 0.847(10) . ?
O5 H5B 0.848(10) . ?
O4 C18 1.268(2) . ?
O3 C18 1.253(2) . ?
N2 C8 1.335(2) . ?
N2 C11 1.345(2) . ?
N1 C9 1.337(2) . ?
N1 C10 1.336(2) . ?
N4 C19 1.357(2) . ?
N4 C22 1.424(2) . ?
N4 C21 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(2) . ?
C3 C4 1.386(2) . ?
N3 C19 1.299(3) . ?
N3 C20 1.387(3) . ?
C2 C1 1.508(2) . ?
C2 C7 1.395(2) . ?
C8 C5 1.483(2) . ?
C8 C9 1.402(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.396(2) . ?
C9 H9 0.9500 . ?
C11 C12 1.481(2) . ?
C11 C10 1.397(2) . ?
C12 C13A 1.449(4) . ?
C12 C17A 1.305(14) . ?
C12 C17 1.477(12) . ?
C12 C13 1.392(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.380(5) . ?
C14A H14A 0.9500 . ?
C14A C15 1.514(5) . ?
C15 C16A 1.344(14) . ?
C15 C16 1.424(12) . ?
C15 C18 1.502(2) . ?
C15 C14 1.330(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.407(18) . ?
C17A H17A 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(2) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.362(17) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C22 C23A 1.385(4) . ?
C22 C24A 1.375(4) . ?
C22 C24 1.370(4) . ?
C22 C23 1.408(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.352(3) . ?
C20 H20 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(6) 2_666 ?
C24A H24A 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.388(6) 2_666 ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.379(5) . ?
C13 H13 0.9500 . ?
