#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:04:04 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248055.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_7248055
loop_
_publ_author_name
'Wu, Hang'
'Ghosh, Mithun Kumar'
'Wang, Guang-Li'
'Wang, Jun'
'Muddassir, Mohd.'
'Ghorai, Tanmay Kumar'
'Kushwaha, Aparna'
'Srivastava, Devyani'
'Kumar, Abhinav'
_publ_section_title
;
 New 3,5-bis(3,4-dicarboxyphenoxy)benzoic acid-appended Mn(ii)
 coordination polymers: synthesis, characterization and antibiotic
 photodegradation properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1453
_journal_page_last               1463
_journal_paper_doi               10.1039/D3CE01285A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C33 H22 Mn N2 O13'
_chemical_formula_sum            'C33 H22 Mn N2 O13'
_chemical_formula_weight         709.46
_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             2022-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.076(3)
_cell_angle_beta                 104.603(3)
_cell_angle_gamma                111.886(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2767(4)
_cell_length_b                   11.9402(4)
_cell_length_c                   12.4311(4)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      75.9890
_cell_measurement_theta_min      4.4300
_cell_volume                     1465.30(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 121.00   1.00    0.10    --   48.46  77.00 150.00   93
  2  ω     71.00 104.00   1.00    0.10    --   48.46 169.00 138.00   33
  3  ω     67.00 118.00   1.00    0.50    --  105.98 169.00 138.00   51
  4  ω    106.00 152.00   1.00    0.50    --  105.98 115.00  -4.00   46
  5  ω     93.00 178.00   1.00    0.50    --  105.98  15.00-180.00   85
  6  ω     33.00  75.00   1.00    0.50    --  105.98 -77.00  60.00   42
  7  ω     28.00  63.00   1.00    0.10    --   48.46-115.00 -94.00   35
  8  ω     66.00  91.00   1.00    0.10    --   48.46-115.00 -94.00   25
  9  ω     80.00 105.00   1.00    0.50    --  105.98 -77.00  60.00   25
 10  ω     66.00  91.00   1.00    0.10    --   48.46-169.00 122.00   25
 11  ω    105.00 142.00   1.00    0.50    --  105.98-169.00 122.00   37
 12  ω     87.00 112.00   1.00    0.50    --  105.98-125.00 150.00   25
 13  ω     34.00  76.00   1.00    0.50    --  105.98-125.00 150.00   42
 14  ω     36.00 112.00   1.00    0.50    --  105.98-125.00 120.00   76
 15  ω     46.00  97.00   1.00    0.50    --  105.98 -94.00 150.00   51
 16  ω     43.00 111.00   1.00    0.50    --  105.98-125.00 -30.00   68
 17  ω     66.00 108.00   1.00    0.50    --  105.98-115.00 -94.00   42
 18  ω     33.00  66.00   1.00    0.50    --  105.98 -94.00-180.00   33
 19  ω     69.00 105.00   1.00    0.50    --  105.98 -94.00-180.00   36
 20  ω    -82.00  -7.00   1.00    0.10    --  -48.46 115.00  -4.00   75
 21  ω   -114.00 -82.00   1.00    0.10    --  -48.46 169.00 138.00   32
 22  ω   -100.00 -75.00   1.00    0.50    --  -91.75 169.00 138.00   25
 23  ω    -83.00 -31.00   1.00    0.50    --  -91.75 115.00  -4.00   52
 24  ω    -84.00 -19.00   1.00    0.50    --  -91.75 125.00 -60.00   65
 25  ω    -46.00 -21.00   1.00    0.50    --  -91.75  45.00  30.00   25
 26  ω    -48.00 -22.00   1.00    0.50    --  -91.75  45.00 -30.00   26
 27  ω    -50.00 -22.00   1.00    0.50    --  -91.75  45.00 -60.00   28
 28  ω    -51.00 -21.00   1.00    0.50    --  -91.75  45.00 150.00   30
 29  ω   -162.00-136.00   1.00    0.50    --  -91.75 -15.00 150.00   26
 30  ω   -115.00 -89.00   1.00    0.50    --  -91.75 -15.00 150.00   26
 31  ω   -159.00 -69.00   1.00    0.50    --  -91.75 -77.00 -60.00   90
 32  ω   -119.00 -28.00   1.00    0.10    --  -48.46 -77.00-120.00   91
 33  ω   -160.00 -81.00   1.00    0.50    --  -91.75 -45.00 -30.00   79
 34  ω   -121.00 -84.00   1.00    0.50    --  -91.75 -94.00 120.00   37
 35  ω   -161.00-126.00   1.00    0.50    --  -91.75 -94.00 120.00   35
 36  ω   -122.00 -88.00   1.00    0.50    --  -91.75-169.00 122.00   34
 37  ω    -81.00 -46.00   1.00    0.50    --  -91.75-169.00 122.00   35
 38  ω    -87.00 -55.00   1.00    0.10    --  -48.46-169.00 122.00   32
 39  ω   -106.00 -81.00   1.00    0.50    --  -91.75-115.00 -94.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338655000
_diffrn_orient_matrix_UB_12      0.0838101000
_diffrn_orient_matrix_UB_13      -0.0839463000
_diffrn_orient_matrix_UB_21      0.0636860000
_diffrn_orient_matrix_UB_22      0.1151743000
_diffrn_orient_matrix_UB_23      0.0986453000
_diffrn_orient_matrix_UB_31      0.1373929000
_diffrn_orient_matrix_UB_32      -0.0071784000
_diffrn_orient_matrix_UB_33      0.0218467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17701
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.190
_diffrn_reflns_theta_min         4.093
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0494
_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)+(0.0707P)²+1.0804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4994
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01285a2.cif
_cod_data_source_block           wj_1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7248053--7248056.cif.'
_cod_original_cell_volume        1465.30(9)
_cod_database_code               7248055
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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   0.918
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Mn1-H13A \\sim Mn1-H13B
 with sigma of 0.02
3.a Riding coordinates:
 O3(H3)
3.b Free rotating group:
 O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6A), C7(H7), C10(H10A), C12(H12), C14(H14), C17(H17), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33)
3.d Tetrahedral OH refined with riding coordinates:
 O6(H6)
3.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.783
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 0.15102(4) 0.40925(4) 1.04199(4) 0.02433(14) Uani 1 1 d D . . . .
O1 O 0.2201(2) 0.31555(18) 0.93607(18) 0.0327(4) Uani 1 1 d . . . . .
O2 O 0.0840(2) 0.1146(2) 0.89878(19) 0.0388(5) Uani 1 1 d . . . . .
O3 O -0.0481(2) -0.0749(2) 0.6917(2) 0.0399(5) Uani 1 1 d . . . . .
H3 H -0.072695 -0.029479 0.735781 0.060 Uiso 1 1 d R U . . .
O4 O 0.1135(2) -0.1206(2) 0.7883(2) 0.0444(6) Uani 1 1 d . . . . .
O5 O 0.3953(2) 0.1226(2) 0.53673(19) 0.0387(5) Uani 1 1 d . . . . .
O6 O 0.2349(2) 0.4046(2) 0.32820(19) 0.0444(6) Uani 1 1 d . . . . .
H6 H 0.175834 0.413286 0.278916 0.067 Uiso 1 1 calc R U . . .
O7 O 0.3339(2) 0.4199(2) 0.19268(17) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.7430(2) 0.3328(2) 0.3913(2) 0.0389(5) Uani 1 1 d . . . . .
O9 O 1.0902(2) 0.8830(2) 0.3647(2) 0.0463(6) Uani 1 1 d . . . . .
O10 O 1.1946(2) 0.77779(19) 0.3000(2) 0.0356(5) Uani 1 1 d . . . . .
H10 H 1.237850 0.845063 0.286485 0.053 Uiso 1 1 calc R U . . .
O11 O 1.00264(19) 0.59347(19) 0.10104(16) 0.0296(4) Uani 1 1 d . . . . .
O12 O 1.0980(2) 0.4787(2) 0.18069(17) 0.0330(5) Uani 1 1 d . . . . .
O13 O 0.0247(3) 0.2284(2) 1.0610(2) 0.0450(6) Uani 1 1 d G . . . .
H13A H 0.022178 0.160511 1.027033 0.067 Uiso 1 1 d DG U . . .
H13B H 0.000568 0.210765 1.119660 0.067 Uiso 1 1 d DG U . . .
N1 N 0.2895(2) 0.5925(2) 1.0209(2) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.6719(3) 1.0446(2) 0.7757(2) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.1698(3) 0.2054(3) 0.8800(2) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.2243(3) 0.1824(3) 0.7846(2) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.1819(3) 0.0639(3) 0.7197(2) 0.0264(6) Uani 1 1 d . . . . .
C4 C 0.2368(3) 0.0458(3) 0.6341(3) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.208405 -0.034044 0.590108 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3338(3) 0.1470(3) 0.6146(2) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.3770(3) 0.2649(3) 0.6776(2) 0.0325(6) Uani 1 1 d . . . . .
H6A H 0.443334 0.332553 0.663804 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3210(3) 0.2818(3) 0.7614(3) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.348713 0.362234 0.803853 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0801(3) -0.0500(3) 0.7396(3) 0.0319(6) Uani 1 1 d . . . . .
C9 C 0.4448(3) 0.2117(3) 0.4769(3) 0.0322(6) Uani 1 1 d . . . . .
C10 C 0.3656(3) 0.2665(3) 0.4216(3) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.279972 0.249321 0.428829 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4158(3) 0.3477(3) 0.3548(2) 0.0281(6) Uani 1 1 d . . . . .
C12 C 0.5410(3) 0.3709(3) 0.3425(2) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.572183 0.421540 0.293729 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6196(3) 0.3188(3) 0.4029(3) 0.0333(6) Uani 1 1 d . . . . .
C14 C 0.5714(3) 0.2362(3) 0.4687(3) 0.0368(7) Uani 1 1 d . . . . .
H14 H 0.623717 0.198039 0.506663 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3257(3) 0.3956(3) 0.2845(2) 0.0287(6) Uani 1 1 d . . . . .
C16 C 0.8262(3) 0.4458(3) 0.3765(3) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.8911(3) 0.4418(3) 0.2960(2) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.876864 0.365346 0.253563 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9775(2) 0.5519(3) 0.2785(2) 0.0235(5) Uani 1 1 d . . . . .
C19 C 1.0015(3) 0.6652(3) 0.3453(2) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.9360(3) 0.6650(3) 0.4268(3) 0.0357(7) Uani 1 1 d . . . . .
H20 H 0.952087 0.740674 0.471886 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8486(3) 0.5565(3) 0.4424(3) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.804734 0.557752 0.497278 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0311(2) 0.5439(2) 0.1799(2) 0.0233(5) Uani 1 1 d . . . . .
C23 C 1.0990(3) 0.7855(3) 0.3361(2) 0.0297(6) Uani 1 1 d . . . . .
C24 C 0.3957(3) 0.5896(3) 0.9932(3) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.416960 0.521648 1.003471 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4753(3) 0.6796(3) 0.9509(3) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.549647 0.673444 0.934030 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4447(3) 0.7803(3) 0.9330(2) 0.0259(5) Uani 1 1 d . . . . .
C27 C 0.3356(3) 0.7856(3) 0.9631(3) 0.0306(6) Uani 1 1 d . . . . .
H27 H 0.312293 0.852579 0.953997 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2619(3) 0.6907(3) 1.0067(3) 0.0308(6) Uani 1 1 d . . . . .
H28 H 0.189044 0.695659 1.027294 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5247(3) 0.8753(3) 0.8813(2) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6580(3) 0.8988(3) 0.8925(3) 0.0352(7) Uani 1 1 d . . . . .
H30 H 0.700192 0.856561 0.936417 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7283(3) 0.9834(3) 0.8398(3) 0.0369(7) Uani 1 1 d . . . . .
H31 H 0.818730 0.998767 0.848931 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5446(3) 1.0238(3) 0.7655(3) 0.0441(8) Uani 1 1 d . . . . .
H32 H 0.505360 1.067779 0.721386 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4678(3) 0.9413(3) 0.8161(3) 0.0366(7) Uani 1 1 d . . . . .
H33 H 0.378315 0.929590 0.806829 0.044 Uiso 1 1 calc R U . . .
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
O1 Mn1 O7 85.66(8) . 1_556 ?
O1 Mn1 O11 91.61(8) . 2_666 ?
O1 Mn1 O12 165.00(8) . 1_456 ?
O1 Mn1 O13 87.05(8) . . ?
O1 Mn1 N1 90.33(8) . . ?
O11 Mn1 O7 175.32(7) 2_666 1_556 ?
O11 Mn1 O12 101.09(8) 2_666 1_456 ?
O11 Mn1 O13 92.91(9) 2_666 . ?
O11 Mn1 N1 88.60(8) 2_666 . ?
O12 Mn1 O7 82.16(7) 1_456 1_556 ?
O12 Mn1 O13 84.40(8) 1_456 . ?
O12 Mn1 N1 97.86(9) 1_456 . ?
O13 Mn1 O7 90.75(9) . 1_556 ?
O13 Mn1 N1 177.01(9) . . ?
N1 Mn1 O7 87.62(8) . 1_556 ?
C1 O1 Mn1 131.90(17) . . ?
C8 O3 H3 109.0 . . ?
C5 O5 C9 118.9(2) . . ?
C15 O6 H6 109.5 . . ?
C15 O7 Mn1 124.30(18) . 1_554 ?
C13 O8 C16 118.6(2) . . ?
C23 O10 H10 109.5 . . ?
C22 O11 Mn1 146.46(18) . 2_666 ?
C22 O12 Mn1 127.88(17) . 1_654 ?
Mn1 O13 H13A 122.7 . . ?
Mn1 O13 H13B 127.3 . . ?
H13A O13 H13B 104.5 . . ?
C24 N1 Mn1 113.88(18) . . ?
C24 N1 C28 117.0(2) . . ?
C28 N1 Mn1 127.14(18) . . ?
C32 N2 C31 118.4(3) . . ?
O1 C1 C2 116.0(2) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 117.9(2) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C8 122.9(2) . . ?
C4 C3 C8 116.9(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O5 116.9(3) . . ?
C6 C5 O5 121.2(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6A 120.7 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
O3 C8 C3 116.8(2) . . ?
O4 C8 O3 121.3(3) . . ?
O4 C8 C3 121.7(3) . . ?
C10 C9 O5 120.8(3) . . ?
C14 C9 O5 117.1(3) . . ?
C14 C9 C10 122.0(3) . . ?
C9 C10 H10A 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10A 120.7 . . ?
C10 C11 C15 118.9(2) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C15 120.0(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
O8 C13 C14 115.6(3) . . ?
C12 C13 O8 122.7(2) . . ?
C12 C13 C14 121.3(3) . . ?
C9 C14 C13 118.3(3) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
O6 C15 C11 113.6(2) . . ?
O7 C15 O6 123.7(3) . . ?
O7 C15 C11 122.7(2) . . ?
C17 C16 O8 116.7(3) . . ?
C21 C16 O8 121.8(3) . . ?
C21 C16 C17 121.4(3) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 C22 117.5(2) . . ?
C19 C18 C22 122.6(2) . . ?
C18 C19 C23 122.3(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C23 118.6(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
O11 C22 O12 123.6(2) . . ?
O11 C22 C18 119.8(2) . . ?
O12 C22 C18 116.5(2) . . ?
O9 C23 O10 124.1(3) . . ?
O9 C23 C19 121.6(3) . . ?
O10 C23 C19 114.2(2) . . ?
N1 C24 H24 118.0 . . ?
N1 C24 C25 124.0(3) . . ?
C25 C24 H24 118.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 C29 120.2(2) . . ?
C27 C26 C29 122.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
N1 C28 C27 123.2(3) . . ?
N1 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C26 121.2(2) . . ?
C30 C29 C33 117.4(3) . . ?
C33 C29 C26 121.4(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
N2 C31 C30 121.9(3) . . ?
N2 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
N2 C32 H32 118.4 . . ?
N2 C32 C33 123.3(3) . . ?
C33 C32 H32 118.4 . . ?
C29 C33 H33 120.6 . . ?
C32 C33 C29 118.9(3) . . ?
C32 C33 H33 120.6 . . ?
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 2.1089(19) . ?
Mn1 O7 2.363(2) 1_556 ?
Mn1 O11 2.1348(19) 2_666 ?
Mn1 O12 2.1459(19) 1_456 ?
Mn1 O13 2.176(2) . ?
Mn1 N1 2.253(2) . ?
O1 C1 1.260(3) . ?
O2 C1 1.245(3) . ?
O3 H3 0.8931 . ?
O3 C8 1.319(4) . ?
O4 C8 1.204(4) . ?
O5 C5 1.390(3) . ?
O5 C9 1.390(3) . ?
O6 H6 0.8300 . ?
O6 C15 1.306(3) . ?
O7 C15 1.225(3) . ?
O8 C13 1.385(3) . ?
O8 C16 1.389(3) . ?
O9 C23 1.228(4) . ?
O10 H10 0.8300 . ?
O10 C23 1.296(4) . ?
O11 C22 1.234(3) . ?
O12 C22 1.269(3) . ?
O13 H13A 0.8600 . ?
O13 H13B 0.8600 . ?
N1 C24 1.338(4) . ?
N1 C28 1.338(4) . ?
N2 C31 1.337(4) . ?
N2 C32 1.332(4) . ?
C1 C2 1.511(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.395(4) . ?
C3 C8 1.510(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(4) . ?
C5 C6 1.377(5) . ?
C6 H6A 0.9400 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9400 . ?
C9 C10 1.385(4) . ?
C9 C14 1.379(4) . ?
C10 H10A 0.9400 . ?
C10 C11 1.396(4) . ?
C11 C12 1.385(4) . ?
C11 C15 1.488(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.383(4) . ?
C13 C14 1.390(4) . ?
C14 H14 0.9400 . ?
C16 C17 1.388(4) . ?
C16 C21 1.379(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.392(4) . ?
C18 C19 1.403(4) . ?
C18 C22 1.506(3) . ?
C19 C20 1.395(4) . ?
C19 C23 1.485(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9400 . ?
C24 H24 0.9400 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.393(4) . ?
C26 C27 1.393(4) . ?
C26 C29 1.483(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(4) . ?
C29 C33 1.392(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9400 . ?
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 O2 -22.4(4) . . . . ?
Mn1 O1 C1 C2 160.42(18) . . . . ?
Mn1 O7 C15 O6 -26.0(4) 1_554 . . . ?
Mn1 O7 C15 C11 151.5(2) 1_554 . . . ?
Mn1 O11 C22 O12 106.2(3) 2_666 . . . ?
Mn1 O11 C22 C18 -69.5(4) 2_666 . . . ?
Mn1 O12 C22 O11 -11.4(4) 1_654 . . . ?
Mn1 O12 C22 C18 164.46(18) 1_654 . . . ?
Mn1 N1 C24 C25 164.3(3) . . . . ?
Mn1 N1 C28 C27 -161.3(2) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
O1 C1 C2 C7 -2.3(4) . . . . ?
O2 C1 C2 C3 -0.6(4) . . . . ?
O2 C1 C2 C7 -179.7(3) . . . . ?
O5 C5 C6 C7 -173.8(3) . . . . ?
O5 C9 C10 C11 -174.7(3) . . . . ?
O5 C9 C14 C13 175.7(3) . . . . ?
O8 C13 C14 C9 -175.5(3) . . . . ?
O8 C16 C17 C18 -179.0(2) . . . . ?
O8 C16 C21 C20 177.5(3) . . . . ?
N1 C24 C25 C26 -1.1(5) . . . . ?
N2 C32 C33 C29 -0.2(6) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C1 C2 C3 C8 -0.5(4) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C8 O3 83.6(3) . . . . ?
C2 C3 C8 O4 -102.6(4) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
C3 C4 C5 O5 173.5(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C3 C8 O3 -98.3(3) . . . . ?
C4 C3 C8 O4 75.5(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 O5 C9 C10 -49.6(4) . . . . ?
C5 O5 C9 C14 134.8(3) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C7 C2 C3 C8 178.7(3) . . . . ?
C8 C3 C4 C5 -178.1(3) . . . . ?
C9 O5 C5 C4 152.2(3) . . . . ?
C9 O5 C5 C6 -34.2(4) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C9 C10 C11 C15 173.0(3) . . . . ?
C10 C9 C14 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C10 C11 C15 O6 29.8(4) . . . . ?
C10 C11 C15 O7 -147.8(3) . . . . ?
C11 C12 C13 O8 176.9(3) . . . . ?
C11 C12 C13 C14 5.0(5) . . . . ?
C12 C11 C15 O6 -158.3(3) . . . . ?
C12 C11 C15 O7 24.0(4) . . . . ?
C12 C13 C14 C9 -3.1(5) . . . . ?
C13 O8 C16 C17 -137.8(3) . . . . ?
C13 O8 C16 C21 45.4(4) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C15 C11 C12 C13 -175.7(3) . . . . ?
C16 O8 C13 C12 37.4(4) . . . . ?
C16 O8 C13 C14 -150.3(3) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
C16 C17 C18 C22 -172.0(2) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C23 176.1(2) . . . . ?
C17 C18 C22 O11 117.0(3) . . . . ?
C17 C18 C22 O12 -59.0(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C23 O9 156.4(3) . . . . ?
C18 C19 C23 O10 -26.1(4) . . . . ?
C19 C18 C22 O11 -57.1(4) . . . . ?
C19 C18 C22 O12 126.9(3) . . . . ?
C19 C20 C21 C16 0.4(5) . . . . ?
C20 C19 C23 O9 -26.3(4) . . . . ?
C20 C19 C23 O10 151.1(3) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
C22 C18 C19 C20 172.8(2) . . . . ?
C22 C18 C19 C23 -9.9(4) . . . . ?
C23 C19 C20 C21 -177.6(3) . . . . ?
C24 N1 C28 C27 1.5(4) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C24 C25 C26 C29 -176.6(3) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C25 C26 C29 C30 -27.3(4) . . . . ?
C25 C26 C29 C33 150.3(3) . . . . ?
C26 C27 C28 N1 -0.5(5) . . . . ?
C26 C29 C30 C31 177.2(3) . . . . ?
C26 C29 C33 C32 -176.8(3) . . . . ?
C27 C26 C29 C30 154.3(3) . . . . ?
C27 C26 C29 C33 -28.1(4) . . . . ?
C28 N1 C24 C25 -0.7(5) . . . . ?
C29 C26 C27 C28 177.3(3) . . . . ?
C29 C30 C31 N2 -0.7(5) . . . . ?
C30 C29 C33 C32 0.9(5) . . . . ?
C31 N2 C32 C33 -1.0(5) . . . . ?
C32 N2 C31 C30 1.4(5) . . . . ?
C33 C29 C30 C31 -0.5(5) . . . . ?
