#------------------------------------------------------------------------------
#$Date: 2021-08-31 10:57:31 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564471.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_1564471
loop_
_publ_author_name
'Keypour, Hassan'
'Ansari, Neda'
'Mahmoudabadi, Masoumeh'
'Karamian, Roya'
'Moazzami Farida, Seyed Hamed'
'Eslami Moghadam, Mahboube'
'William Gable, Robert'
_publ_section_title
;
 Mn(III), Zn(II) and Pt(II) macroacyclic complexes: Synthesis, X-ray
 structures, anticancer and antioxidant activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119705
_journal_paper_doi               10.1016/j.ica.2020.119705
_journal_volume                  509
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H30 Mn N4 O2, Cl O4, 0.58(C H4 O)'
_chemical_formula_sum            'C32.58 H32.31 Cl Mn N4 O6.58'
_chemical_formula_weight         675.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.80100(10)
_cell_length_b                   17.1118(2)
_cell_length_c                   10.43020(10)
_cell_measurement_reflns_used    13559
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.3210
_cell_measurement_theta_min      4.2440
_cell_volume                     1568.95(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  18.00   0.50    0.05    --  -48.17  38.00 -90.00  106
  2  ω    -14.00  26.00   0.50    0.05    --  -48.17  19.00 -30.00   80
  3  ω    -28.00  23.00   0.50    0.05    --  -48.17  19.00 -60.00  102
  4  ω    -28.00  26.00   0.50    0.05    --  -48.17  19.00-120.00  108
  5  ω    -62.00  24.00   0.50    0.05    --  -48.17  57.00   0.00  172
  6  ω      1.00  73.00   0.50    0.05    --   48.17 -99.00 150.00  144
  7  ω     36.00  92.00   0.50    0.05    --   48.17-125.00  90.00  112
  8  ω     50.00 108.00   0.50    0.16    --  107.75-125.00  30.00  116
  9  ω     79.00 111.00   0.50    0.16    --  107.75-125.00  90.00   64
 10  ω     81.00 108.00   0.50    0.16    --  107.75-125.00 150.00   54
 11  ω     66.00  94.00   0.50    0.16    --  107.75 -94.00 120.00   56
 12  ω     53.00  79.00   0.50    0.16    --  107.75-125.00 150.00   52
 13  ω     62.00 109.00   0.50    0.16    --  107.75-112.00 166.52   94
 14  ω     39.00  90.00   0.50    0.16    --  107.75 -77.00  60.00  102
 15  ω     69.00 105.00   0.50    0.16    --  107.75 -98.00   3.39   72
 16  ω     79.00 106.00   0.50    0.16    --  107.75 -98.00 -75.13   54
 17  ω     81.00 106.00   0.50    0.16    --  107.75 -94.00-150.00   50
 18  ω     75.00 105.00   0.50    0.16    --  107.75 -94.00-180.00   60
 19  ω     71.00 101.00   0.50    0.16    --  107.75 -77.00 -90.00   60
 20  ω     49.00 100.00   0.50    0.16    --  107.75 -77.00-120.00  102
 21  ω     42.00  67.00   0.50    0.16    --  107.75 -61.00 -90.00   50
 22  ω     37.00  63.00   0.50    0.16    --  107.75 -94.00-150.00   52
 23  ω     36.00  97.00   0.50    0.16    --  107.75 -77.00-150.00  122
 24  ω     41.00  76.00   0.50    0.16    --  107.75-125.00 -90.00   70
 25  ω     38.00  63.00   0.50    0.16    --  107.75 -94.00 -60.00   50
 26  ω     36.00  99.00   0.50    0.16    --  107.75 -94.00  30.00  126
 27  ω     45.00  71.00   0.50    0.16    --  107.75 -61.00  60.00   52
 28  ω     37.00  62.00   0.50    0.16    --  107.75 -61.00  90.00   50
 29  ω     36.00  61.00   0.50    0.16    --  107.75 -61.00  30.00   50
 30  ω     97.00 166.00   0.50    0.16    --  107.75  15.00  90.00  138
 31  ω     99.00 174.00   0.50    0.16    --  107.75  45.00  30.00  150
 32  ω    147.00 178.00   0.50    0.16    --  107.75  61.00 -30.00   62
 33  ω    146.00 172.00   0.50    0.16    --  107.75  77.00 -60.00   52
 34  ω    140.00 165.00   0.50    0.16    --  107.75 125.00 -60.00   50
 35  ω    102.00 175.00   0.50    0.16    --  107.75  30.00 -90.00  146
 36  ω    136.00 166.00   0.50    0.16    --  107.75  45.00-180.00   60
 37  ω     97.00 136.00   0.50    0.16    --  107.75 125.00 -60.00   78
 38  ω     96.00 126.00   0.50    0.16    --  107.75  77.00 -60.00   60
 39  ω     98.00 143.00   0.50    0.16    --  107.75  61.00 -30.00   90
 40  ω     99.00 177.00   0.50    0.16    --  107.75  30.00 -60.00  156
 41  ω     98.00 140.00   0.50    0.16    --  107.75  61.00 120.00   84
 42  ω    103.00 137.00   0.50    0.16    --  107.75  45.00 150.00   68
 43  ω    137.00 163.00   0.50    0.16    --  107.75 125.00 150.00   52
 44  ω    103.00 133.00   0.50    0.16    --  107.75 125.00 150.00   60
 45  ω     41.00  66.00   0.50    0.16    --  107.75 -94.00-180.00   50
 46  ω   -130.00-104.00   0.50    0.16    --  -86.25 -15.00 150.00   52
 47  ω    -97.00 -65.00   0.50    0.16    --  -86.25 -77.00  90.00   64
;
_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      -0.0363086000
_diffrn_orient_matrix_UB_12      0.0874398000
_diffrn_orient_matrix_UB_13      -0.0189284000
_diffrn_orient_matrix_UB_21      -0.0432268000
_diffrn_orient_matrix_UB_22      -0.0151947000
_diffrn_orient_matrix_UB_23      -0.1426996000
_diffrn_orient_matrix_UB_31      -0.1659076000
_diffrn_orient_matrix_UB_32      -0.0151616000
_diffrn_orient_matrix_UB_33      0.0337971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21941
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.951
_diffrn_reflns_theta_min         4.244
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       needle
_exptl_crystal_F_000             701
_exptl_crystal_recrystallization_method
'vapour diffusion of methanol into acetonitrile'
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.361(5)
_refine_ls_extinction_coef       0.0025(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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0353
_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)+(0.0448P)²+0.8429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                6218
_reflns_number_total             6329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rwg2019_11Gau.cif
_cod_data_source_block           rwg2019_11gau
_cod_database_code               1564471
_chemical_oxdiff_formula         'C33 H34 Cl Mn N4 O7'
_chemical_oxdiff_usercomment     MAH1
_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.
;
_diffrn_oxdiff_digest_frames
;
012184296f8e680fb98d878395547adf6f038548ba2
;
_diffrn_oxdiff_digest_hkl
;
01278af6826911c24b01aac30a474da49d1db7
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.639(5)
 0.361(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Others
 Sof(O7)=Sof(H7A)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_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 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+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
Mn1 Mn 0.31002(5) 0.51984(3) 0.39458(5) 0.01961(14) Uani 1 1 d . . . . .
O1 O 0.2975(3) 0.41137(14) 0.4095(2) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.3212(3) 0.62671(14) 0.3574(3) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.0893(3) 0.51650(19) 0.3143(3) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.1921(3) 0.54416(18) 0.5813(3) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.4684(3) 0.52582(19) 0.5735(3) 0.0239(6) Uani 1 1 d . . . . .
N4 N 0.5090(3) 0.50692(17) 0.2980(3) 0.0222(6) Uani 1 1 d . . . . .
C1 C 0.2420(4) 0.3651(2) 0.3156(3) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.3077(4) 0.2909(2) 0.3019(4) 0.0235(7) Uani 1 1 d . . . . .
H2 H 0.393011 0.276303 0.355819 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2494(4) 0.2390(2) 0.2107(4) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.295588 0.189233 0.202448 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1238(5) 0.2587(2) 0.1306(4) 0.0317(8) Uani 1 1 d . . . . .
H4 H 0.083745 0.222456 0.068888 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0584(5) 0.3316(2) 0.1422(4) 0.0306(8) Uani 1 1 d . . . . .
H5 H -0.027211 0.345322 0.087866 0.037 Uiso 1 1 calc R . . . .
C6 C 0.1167(4) 0.3858(2) 0.2333(3) 0.0238(7) Uani 1 1 d . . . . .
C7 C 0.0364(4) 0.4586(2) 0.2475(3) 0.0240(7) Uani 1 1 d . . . . .
H7 H -0.061053 0.464002 0.205158 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0027(4) 0.5843(2) 0.3328(4) 0.0244(7) Uani 1 1 d . . . . .
C9 C -0.0258(4) 0.6066(2) 0.4602(4) 0.0255(7) Uani 1 1 d . . . . .
C10 C -0.1084(4) 0.6750(2) 0.4788(4) 0.0304(8) Uani 1 1 d . . . . .
H10 H -0.125131 0.691660 0.563908 0.037 Uiso 1 1 calc R . . . .
C11 C -0.1664(4) 0.7193(2) 0.3768(5) 0.0349(9) Uani 1 1 d . . . . .
H11 H -0.221654 0.765722 0.392316 0.042 Uiso 1 1 calc R . . . .
C12 C -0.1437(5) 0.6957(2) 0.2517(5) 0.0361(9) Uani 1 1 d . . . . .
H12 H -0.184799 0.725566 0.181471 0.043 Uiso 1 1 calc R . . . .
C13 C -0.0602(4) 0.6279(2) 0.2295(4) 0.0301(8) Uani 1 1 d . . . . .
H13 H -0.043128 0.611787 0.144258 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0250(4) 0.5547(2) 0.5701(4) 0.0267(7) Uani 1 1 d . . . . .
H14A H -0.009568 0.577521 0.650898 0.032 Uiso 1 1 calc R . . . .
H14B H -0.024027 0.502974 0.558585 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2677(4) 0.6148(2) 0.6357(4) 0.0289(8) Uani 1 1 d . . . . .
H15A H 0.240840 0.622127 0.725975 0.035 Uiso 1 1 calc R . . . .
H15B H 0.234278 0.661602 0.586108 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4411(4) 0.6039(2) 0.6286(4) 0.0306(8) Uani 1 1 d . . . . .
H16A H 0.483628 0.644931 0.573992 0.037 Uiso 1 1 calc R . . . .
H16B H 0.490928 0.607737 0.715551 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2357(4) 0.4774(2) 0.6647(3) 0.0274(7) Uani 1 1 d . . . . .
H17A H 0.184131 0.429285 0.632782 0.033 Uiso 1 1 calc R . . . .
H17B H 0.205221 0.487291 0.753390 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4106(4) 0.4673(2) 0.6632(3) 0.0271(7) Uani 1 1 d . . . . .
H18A H 0.457556 0.475453 0.750331 0.033 Uiso 1 1 calc R . . . .
H18B H 0.436031 0.413903 0.634550 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6323(4) 0.5153(2) 0.5526(3) 0.0271(7) Uani 1 1 d . . . . .
H19A H 0.687650 0.508422 0.636719 0.033 Uiso 1 1 calc R . . . .
H19B H 0.671671 0.563215 0.512541 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6640(4) 0.4463(2) 0.4685(4) 0.0254(7) Uani 1 1 d . . . . .
C21 C 0.6074(4) 0.44485(19) 0.3399(3) 0.0213(7) Uani 1 1 d . . . . .
C22 C 0.6426(4) 0.3838(2) 0.2589(4) 0.0254(7) Uani 1 1 d . . . . .
H22 H 0.602716 0.383192 0.172616 0.031 Uiso 1 1 calc R . . . .
C23 C 0.7367(4) 0.3235(2) 0.3046(4) 0.0283(8) Uani 1 1 d . . . . .
H23 H 0.761293 0.281723 0.249251 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7947(4) 0.3243(2) 0.4311(4) 0.0310(8) Uani 1 1 d . . . . .
H24 H 0.859500 0.283328 0.462020 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7572(4) 0.3854(2) 0.5124(4) 0.0271(7) Uani 1 1 d . . . . .
H25 H 0.795996 0.385355 0.599043 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5396(4) 0.5487(2) 0.2004(4) 0.0250(7) Uani 1 1 d . . . . .
H26 H 0.621907 0.532853 0.150765 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4568(4) 0.6181(2) 0.1612(4) 0.0285(8) Uani 1 1 d . . . . .
C28 C 0.3542(4) 0.6554(2) 0.2423(4) 0.0255(7) Uani 1 1 d . . . . .
C29 C 0.2892(5) 0.7267(2) 0.2033(4) 0.0335(8) Uani 1 1 d . . . . .
H29 H 0.221408 0.752728 0.257171 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3230(5) 0.7595(3) 0.0864(5) 0.0409(10) Uani 1 1 d . . . . .
H30 H 0.277516 0.807707 0.060879 0.049 Uiso 1 1 calc R . . . .
C31 C 0.4230(5) 0.7227(3) 0.0058(5) 0.0425(10) Uani 1 1 d . . . . .
H31 H 0.444384 0.745194 -0.074610 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4902(5) 0.6533(3) 0.0443(4) 0.0357(9) Uani 1 1 d . . . . .
H32 H 0.560400 0.628798 -0.009274 0.043 Uiso 1 1 calc R . . . .
Cl1 Cl -0.13364(10) 0.49038(5) -0.09218(8) 0.02762(19) Uani 1 1 d . . . . .
O3 O 0.0117(3) 0.5167(2) -0.0378(3) 0.0460(7) Uani 1 1 d . . . . .
O4 O -0.2193(3) 0.45697(17) 0.0079(3) 0.0307(6) Uani 1 1 d . . . . .
O5 O -0.2157(5) 0.55531(19) -0.1472(3) 0.0494(9) Uani 1 1 d . . . . .
O6 O -0.1100(4) 0.43298(18) -0.1886(3) 0.0399(7) Uani 1 1 d . . . . .
O7 O 0.3389(7) 0.4731(4) -0.0152(5) 0.0441(18) Uani 0.578(12) 1 d . . P . .
H7A H 0.248(15) 0.477(8) -0.012(11) 0.066 Uiso 0.578(12) 1 d R . P . .
C33 C 0.3599(9) 0.3950(5) -0.0380(8) 0.038(2) Uani 0.578(12) 1 d . . P . .
H33A H 0.287672 0.377641 -0.106666 0.057 Uiso 0.578(12) 1 calc GR . P . .
H33B H 0.343082 0.365287 0.040342 0.057 Uiso 0.578(12) 1 calc GR . P . .
H33C H 0.464044 0.386202 -0.064118 0.057 Uiso 0.578(12) 1 calc GR . P . .
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'
Cl Cl 0.3639 0.7018 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0490
0 0 -1 0.0490
-1 0 1 0.1710
1 0 -1 0.1710
0 -1 0 0.0710
0 1 0 0.0710
2 0 1 0.1830
-2 0 -1 0.1830
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
O1 Mn1 O2 172.84(13) . .
O1 Mn1 N1 87.04(12) . .
O1 Mn1 N2 94.52(11) . .
O1 Mn1 N3 90.73(11) . .
O1 Mn1 N4 89.38(11) . .
O2 Mn1 N1 90.05(12) . .
O2 Mn1 N2 91.68(11) . .
O2 Mn1 N3 95.14(12) . .
O2 Mn1 N4 87.11(11) . .
N1 Mn1 N2 83.92(11) . .
N1 Mn1 N3 148.70(11) . .
N3 Mn1 N2 65.13(10) . .
N4 Mn1 N1 126.60(11) . .
N4 Mn1 N2 149.43(11) . .
N4 Mn1 N3 84.55(11) . .
C1 O1 Mn1 123.4(2) . .
C28 O2 Mn1 124.0(2) . .
C7 N1 Mn1 123.1(2) . .
C7 N1 C8 120.3(3) . .
C8 N1 Mn1 116.5(2) . .
C14 N2 Mn1 116.4(2) . .
C15 N2 Mn1 105.1(2) . .
C15 N2 C14 110.9(3) . .
C17 N2 Mn1 104.2(2) . .
C17 N2 C14 111.8(3) . .
C17 N2 C15 107.9(3) . .
C16 N3 Mn1 104.8(2) . .
C16 N3 C19 110.2(3) . .
C18 N3 Mn1 105.83(19) . .
C18 N3 C16 107.3(3) . .
C18 N3 C19 112.3(3) . .
C19 N3 Mn1 115.9(2) . .
C21 N4 Mn1 116.5(2) . .
C26 N4 Mn1 122.7(2) . .
C26 N4 C21 120.6(3) . .
O1 C1 C2 118.3(3) . .
O1 C1 C6 123.0(3) . .
C2 C1 C6 118.6(3) . .
C1 C2 H2 119.7 . .
C3 C2 C1 120.7(3) . .
C3 C2 H2 119.7 . .
C2 C3 H3 119.5 . .
C2 C3 C4 120.9(3) . .
C4 C3 H3 119.5 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C4 C5 H5 119.5 . .
C4 C5 C6 121.0(4) . .
C6 C5 H5 119.5 . .
C1 C6 C7 121.8(3) . .
C5 C6 C1 119.6(3) . .
C5 C6 C7 118.3(3) . .
N1 C7 C6 123.7(3) . .
N1 C7 H7 118.2 . .
C6 C7 H7 118.2 . .
C9 C8 N1 117.1(3) . .
C13 C8 N1 121.2(3) . .
C13 C8 C9 121.6(3) . .
C8 C9 C14 120.6(3) . .
C10 C9 C8 117.4(4) . .
C10 C9 C14 121.8(3) . .
C9 C10 H10 119.1 . .
C11 C10 C9 121.8(4) . .
C11 C10 H10 119.1 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0(4) . .
C12 C11 H11 120.0 . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.7(4) . .
C13 C12 H12 120.1 . .
C8 C13 C12 119.5(4) . .
C8 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N2 C14 C9 113.0(3) . .
N2 C14 H14A 109.0 . .
N2 C14 H14B 109.0 . .
C9 C14 H14A 109.0 . .
C9 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N2 C15 H15A 110.1 . .
N2 C15 H15B 110.1 . .
N2 C15 C16 108.1(3) . .
H15A C15 H15B 108.4 . .
C16 C15 H15A 110.1 . .
C16 C15 H15B 110.1 . .
N3 C16 C15 108.0(3) . .
N3 C16 H16A 110.1 . .
N3 C16 H16B 110.1 . .
C15 C16 H16A 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
N2 C17 H17A 110.1 . .
N2 C17 H17B 110.1 . .
N2 C17 C18 108.1(3) . .
H17A C17 H17B 108.4 . .
C18 C17 H17A 110.1 . .
C18 C17 H17B 110.1 . .
N3 C18 C17 107.7(3) . .
N3 C18 H18A 110.2 . .
N3 C18 H18B 110.2 . .
C17 C18 H18A 110.2 . .
C17 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
N3 C19 H19A 109.0 . .
N3 C19 H19B 109.0 . .
N3 C19 C20 113.0(3) . .
H19A C19 H19B 107.8 . .
C20 C19 H19A 109.0 . .
C20 C19 H19B 109.0 . .
C21 C20 C19 120.1(3) . .
C25 C20 C19 121.3(3) . .
C25 C20 C21 118.5(3) . .
C20 C21 N4 117.4(3) . .
C22 C21 N4 121.6(3) . .
C22 C21 C20 120.9(3) . .
C21 C22 H22 120.1 . .
C21 C22 C23 119.7(3) . .
C23 C22 H22 120.1 . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 119.9 . .
C23 C24 H24 120.1 . .
C23 C24 C25 119.8(3) . .
C25 C24 H24 120.1 . .
C20 C25 C24 120.9(4) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N4 C26 H26 117.9 . .
N4 C26 C27 124.1(3) . .
C27 C26 H26 117.9 . .
C28 C27 C26 122.0(3) . .
C32 C27 C26 118.4(3) . .
C32 C27 C28 119.4(3) . .
O2 C28 C27 122.7(3) . .
O2 C28 C29 118.4(3) . .
C29 C28 C27 118.8(4) . .
C28 C29 H29 119.8 . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C29 C30 H30 119.5 . .
C29 C30 C31 121.0(4) . .
C31 C30 H30 119.5 . .
C30 C31 H31 120.4 . .
C32 C31 C30 119.2(4) . .
C32 C31 H31 120.4 . .
C27 C32 H32 119.4 . .
C31 C32 C27 121.2(4) . .
C31 C32 H32 119.4 . .
O4 Cl1 O3 108.94(18) . .
O5 Cl1 O3 109.6(2) . .
O5 Cl1 O4 109.16(19) . .
O6 Cl1 O3 109.5(2) . .
O6 Cl1 O4 109.73(18) . .
O6 Cl1 O5 109.9(2) . .
C33 O7 H7A 103(9) . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.866(3) .
Mn1 O2 1.873(3) .
Mn1 N1 2.078(3) .
Mn1 N2 2.289(3) .
Mn1 N3 2.276(3) .
Mn1 N4 2.073(3) .
O1 C1 1.333(4) .
O2 C28 1.342(5) .
N1 C7 1.286(5) .
N1 C8 1.433(5) .
N2 C14 1.481(4) .
N2 C15 1.480(4) .
N2 C17 1.476(5) .
N3 C16 1.478(5) .
N3 C18 1.478(5) .
N3 C19 1.480(4) .
N4 C21 1.426(4) .
N4 C26 1.283(5) .
C1 C2 1.405(5) .
C1 C6 1.410(5) .
C2 H2 0.9500 .
C2 C3 1.381(5) .
C3 H3 0.9500 .
C3 C4 1.394(6) .
C4 H4 0.9500 .
C4 C5 1.382(6) .
C5 H5 0.9500 .
C5 C6 1.407(5) .
C6 C7 1.442(5) .
C7 H7 0.9500 .
C8 C9 1.407(5) .
C8 C13 1.386(5) .
C9 C10 1.397(5) .
C9 C14 1.501(5) .
C10 H10 0.9500 .
C10 C11 1.383(6) .
C11 H11 0.9500 .
C11 C12 1.390(7) .
C12 H12 0.9500 .
C12 C13 1.399(5) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.542(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.550(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.505(5) .
C20 C21 1.409(5) .
C20 C25 1.390(5) .
C21 C22 1.388(5) .
C22 H22 0.9500 .
C22 C23 1.393(5) .
C23 H23 0.9500 .
C23 C24 1.392(6) .
C24 H24 0.9500 .
C24 C25 1.396(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C26 C27 1.443(5) .
C27 C28 1.419(5) .
C27 C32 1.404(6) .
C28 C29 1.398(5) .
C29 H29 0.9500 .
C29 C30 1.388(7) .
C30 H30 0.9500 .
C30 C31 1.396(7) .
C31 H31 0.9500 .
C31 C32 1.377(6) .
C32 H32 0.9500 .
Cl1 O3 1.446(3) .
Cl1 O4 1.435(3) .
Cl1 O5 1.430(3) .
Cl1 O6 1.428(3) .
O7 H7A 0.80(13) .
O7 C33 1.372(11) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O4 0.95 2.43 3.281(4) 148.9 . yes
C13 H13 O3 0.95 2.56 3.459(5) 157.1 . yes
C19 H19A O5 0.99 2.50 3.414(5) 153.0 1_656 yes
C26 H26 O4 0.95 2.46 3.378(4) 161.9 1_655 yes
O7 H7A O3 0.80(13) 2.20(13) 2.973(7) 164(12) . yes
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
Mn1 O1 C1 C2 145.1(3) . . . .
Mn1 O1 C1 C6 -37.7(4) . . . .
Mn1 O2 C28 C27 -34.3(5) . . . .
Mn1 O2 C28 C29 148.3(3) . . . .
Mn1 N1 C7 C6 7.7(5) . . . .
Mn1 N1 C8 C9 -58.5(4) . . . .
Mn1 N1 C8 C13 118.6(3) . . . .
Mn1 N2 C14 C9 -44.8(4) . . . .
Mn1 N2 C15 C16 -46.3(3) . . . .
Mn1 N2 C17 C18 49.6(3) . . . .
Mn1 N3 C16 C15 49.1(3) . . . .
Mn1 N3 C18 C17 -45.9(3) . . . .
Mn1 N3 C19 C20 -47.5(4) . . . .
Mn1 N4 C21 C20 -59.6(4) . . . .
Mn1 N4 C21 C22 118.2(3) . . . .
Mn1 N4 C26 C27 12.4(5) . . . .
O1 Mn1 N1 C7 -31.3(3) . . . .
O1 Mn1 N1 C8 150.9(3) . . . .
O1 Mn1 N2 C14 -92.0(2) . . . .
O1 Mn1 N2 C15 144.9(2) . . . .
O1 Mn1 N2 C17 31.5(2) . . . .
O1 Mn1 N3 C16 -151.7(2) . . . .
O1 Mn1 N3 C18 -38.4(2) . . . .
O1 Mn1 N3 C19 86.7(3) . . . .
O1 Mn1 N4 C21 -36.0(2) . . . .
O1 Mn1 N4 C26 139.7(3) . . . .
O1 C1 C2 C3 176.5(3) . . . .
O1 C1 C6 C5 -175.6(3) . . . .
O1 C1 C6 C7 -1.7(5) . . . .
O2 Mn1 N1 C7 142.1(3) . . . .
O2 Mn1 N1 C8 -35.6(3) . . . .
O2 Mn1 N2 C14 84.4(2) . . . .
O2 Mn1 N2 C15 -38.7(2) . . . .
O2 Mn1 N2 C17 -152.1(2) . . . .
O2 Mn1 N3 C16 32.4(2) . . . .
O2 Mn1 N3 C18 145.7(2) . . . .
O2 Mn1 N3 C19 -89.2(3) . . . .
O2 Mn1 N4 C21 150.2(2) . . . .
O2 Mn1 N4 C26 -34.1(3) . . . .
O2 C28 C29 C30 178.4(4) . . . .
N1 Mn1 O1 C1 45.4(3) . . . .
N1 Mn1 O2 C28 -82.2(3) . . . .
N1 Mn1 N2 C14 -5.4(2) . . . .
N1 Mn1 N2 C15 -128.6(2) . . . .
N1 Mn1 N2 C17 118.1(2) . . . .
N1 Mn1 N3 C16 -66.2(3) . . . .
N1 Mn1 N3 C18 47.1(4) . . . .
N1 Mn1 N3 C19 172.2(3) . . . .
N1 Mn1 N4 C21 -121.9(2) . . . .
N1 Mn1 N4 C26 53.8(3) . . . .
N1 C8 C9 C10 176.6(3) . . . .
N1 C8 C9 C14 -8.6(5) . . . .
N1 C8 C13 C12 -177.1(3) . . . .
N2 Mn1 O1 C1 129.1(2) . . . .
N2 Mn1 O2 C28 -166.2(3) . . . .
N2 Mn1 N1 C7 -126.2(3) . . . .
N2 Mn1 N1 C8 56.1(3) . . . .
N2 Mn1 N3 C16 -57.0(2) . . . .
N2 Mn1 N3 C18 56.2(2) . . . .
N2 Mn1 N3 C19 -178.7(3) . . . .
N2 Mn1 N4 C21 61.8(3) . . . .
N2 Mn1 N4 C26 -122.5(3) . . . .
N2 C15 C16 N3 -1.5(4) . . . .
N2 C17 C18 N3 -2.8(4) . . . .
N3 Mn1 O1 C1 -165.8(3) . . . .
N3 Mn1 O2 C28 128.7(3) . . . .
N3 Mn1 N1 C7 -117.9(3) . . . .
N3 Mn1 N1 C8 64.4(4) . . . .
N3 Mn1 N2 C14 179.3(3) . . . .
N3 Mn1 N2 C15 56.2(2) . . . .
N3 Mn1 N2 C17 -57.2(2) . . . .
N3 Mn1 N4 C21 54.8(2) . . . .
N3 Mn1 N4 C26 -129.5(3) . . . .
N3 C19 C20 C21 63.5(4) . . . .
N3 C19 C20 C25 -120.9(4) . . . .
N4 Mn1 O1 C1 -81.3(3) . . . .
N4 Mn1 O2 C28 44.4(3) . . . .
N4 Mn1 N1 C7 55.7(3) . . . .
N4 Mn1 N1 C8 -122.0(2) . . . .
N4 Mn1 N2 C14 171.6(2) . . . .
N4 Mn1 N2 C15 48.4(3) . . . .
N4 Mn1 N2 C17 -64.9(3) . . . .
N4 Mn1 N3 C16 119.0(2) . . . .
N4 Mn1 N3 C18 -127.7(2) . . . .
N4 Mn1 N3 C19 -2.6(3) . . . .
N4 C21 C22 C23 -178.6(3) . . . .
N4 C26 C27 C28 13.3(6) . . . .
N4 C26 C27 C32 -172.6(4) . . . .
C1 C2 C3 C4 -0.3(6) . . . .
C1 C6 C7 N1 15.8(6) . . . .
C2 C1 C6 C5 1.5(5) . . . .
C2 C1 C6 C7 175.4(3) . . . .
C2 C3 C4 C5 0.8(6) . . . .
C3 C4 C5 C6 0.0(6) . . . .
C4 C5 C6 C1 -1.2(6) . . . .
C4 C5 C6 C7 -175.3(4) . . . .
C5 C6 C7 N1 -170.2(4) . . . .
C6 C1 C2 C3 -0.8(5) . . . .
C7 N1 C8 C9 123.7(4) . . . .
C7 N1 C8 C13 -59.2(5) . . . .
C8 N1 C7 C6 -174.7(3) . . . .
C8 C9 C10 C11 0.4(5) . . . .
C8 C9 C14 N2 64.1(4) . . . .
C9 C8 C13 C12 -0.1(6) . . . .
C9 C10 C11 C12 0.3(6) . . . .
C10 C9 C14 N2 -121.3(4) . . . .
C10 C11 C12 C13 -1.0(6) . . . .
C11 C12 C13 C8 0.8(6) . . . .
C13 C8 C9 C10 -0.5(5) . . . .
C13 C8 C9 C14 174.3(3) . . . .
C14 N2 C15 C16 -172.9(3) . . . .
C14 N2 C17 C18 176.1(3) . . . .
C14 C9 C10 C11 -174.3(4) . . . .
C15 N2 C14 C9 75.3(4) . . . .
C15 N2 C17 C18 -61.7(3) . . . .
C16 N3 C18 C17 65.6(3) . . . .
C16 N3 C19 C20 -166.2(3) . . . .
C17 N2 C14 C9 -164.3(3) . . . .
C17 N2 C15 C16 64.4(4) . . . .
C18 N3 C16 C15 -63.1(4) . . . .
C18 N3 C19 C20 74.2(4) . . . .
C19 N3 C16 C15 174.4(3) . . . .
C19 N3 C18 C17 -173.2(3) . . . .
C19 C20 C21 N4 -5.8(5) . . . .
C19 C20 C21 C22 176.3(3) . . . .
C19 C20 C25 C24 -175.5(3) . . . .
C20 C21 C22 C23 -0.8(5) . . . .
C21 N4 C26 C27 -172.1(3) . . . .
C21 C20 C25 C24 0.2(5) . . . .
C21 C22 C23 C24 0.2(5) . . . .
C22 C23 C24 C25 0.5(6) . . . .
C23 C24 C25 C20 -0.8(6) . . . .
C25 C20 C21 N4 178.4(3) . . . .
C25 C20 C21 C22 0.6(5) . . . .
C26 N4 C21 C20 124.6(4) . . . .
C26 N4 C21 C22 -57.5(5) . . . .
C26 C27 C28 O2 -3.5(6) . . . .
C26 C27 C28 C29 173.9(4) . . . .
C26 C27 C32 C31 -175.4(4) . . . .
C27 C28 C29 C30 0.9(6) . . . .
C28 C27 C32 C31 -1.2(7) . . . .
C28 C29 C30 C31 -0.4(7) . . . .
C29 C30 C31 C32 -0.9(8) . . . .
C30 C31 C32 C27 1.7(8) . . . .
C32 C27 C28 O2 -177.5(4) . . . .
C32 C27 C28 C29 -0.2(6) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.639(5)
2 0.361(5)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0000 1.0000 -0.0189 -0.1427 0.0338
0.0000 -0.0000 -1.0000 0.0189 0.1427 -0.0338
-1.0000 0.0000 1.0000 0.0174 -0.0995 0.1997
1.0000 -0.0000 -1.0000 -0.0174 0.0995 -0.1997
-0.0000 -1.0000 -0.0000 -0.0874 0.0152 0.0152
0.0000 1.0000 0.0000 0.0874 -0.0152 -0.0152
2.0000 -0.0000 1.0000 -0.0915 -0.2292 -0.2980
-2.0000 0.0000 -1.0000 0.0915 0.2292 0.2980
