#------------------------------------------------------------------------------
#$Date: 2019-09-05 03:13:20 +0300 (Thu, 05 Sep 2019) $
#$Revision: 217987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/41/7124114.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_7124114
loop_
_publ_author_name
'Mandal, Swadhin K.'
'Das, Hari Sankar'
'Das, Shyamal'
'Dey, Kartick'
'Singh, Bhagat'
'Koottanil Haridasan, Rahul'
'Das, Arpan'
'Ahmed, Jasimuddin'
_publ_section_title
;
 Primary Amides to Amines or Nitriles: Dual Role by a Single Catalyst
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05856G
_journal_year                    2019
_chemical_formula_moiety         '0.5(C56 H36 Cl2 Mn2 N4 O12)'
_chemical_formula_sum            'C28 H18 Cl Mn N2 O6'
_chemical_formula_weight         568.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9408(2)
_cell_length_b                   14.8512(3)
_cell_length_c                   20.1705(3)
_cell_measurement_reflns_used    18232
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      25.0050
_cell_measurement_theta_min      1.9090
_cell_volume                     4475.61(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -57.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -99.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000   30.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000  -90.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0196044000
_diffrn_orient_matrix_UB_12      0.0358314000
_diffrn_orient_matrix_UB_13      0.0182022000
_diffrn_orient_matrix_UB_21      0.0431501000
_diffrn_orient_matrix_UB_22      0.0179291000
_diffrn_orient_matrix_UB_23      0.0064685000
_diffrn_orient_matrix_UB_31      -0.0026503000
_diffrn_orient_matrix_UB_32      0.0260570000
_diffrn_orient_matrix_UB_33      -0.0293589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.703
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0287
_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)+(0.0343P)²+3.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7231
_reflns_number_total             7897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05856g2.cif
_cod_data_source_block           mn_ply_clo4
_cod_database_code               7124114
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Mn Cl'
_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   0.862
_shelx_estimated_absorpt_t_min   0.804
_reflns_odcompleteness_completeness 92.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C18(H18), C20(H20),
 C21(H21), C22(H22), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C58(H58)
;
_olex2_date_sample_data_collection 2018-09-04
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mn1 Mn 0.98646(2) 0.11099(2) 0.48317(2) 0.01085(8) Uani 1 1 d .
Cl04 Cl 1.06489(3) 0.32492(3) 0.50798(2) 0.01631(11) Uani 1 1 d .
O1 O 1.02588(8) 0.09369(9) 0.39597(6) 0.0130(3) Uani 1 1 d .
O2 O 1.08254(8) 0.04369(9) 0.52072(6) 0.0138(3) Uani 1 1 d .
O3 O 1.07921(9) 0.23105(10) 0.48743(8) 0.0256(3) Uani 1 1 d .
O4 O 0.97772(10) 0.35279(11) 0.48725(9) 0.0343(4) Uani 1 1 d .
O5 O 1.13334(10) 0.37867(10) 0.47786(7) 0.0264(3) Uani 1 1 d .
O6 O 1.07220(11) 0.32924(12) 0.57864(7) 0.0314(4) Uani 1 1 d .
N1 N 0.87352(10) 0.16088(11) 0.45129(7) 0.0122(3) Uani 1 1 d .
N2 N 0.93742(10) 0.12820(10) 0.57209(7) 0.0119(3) Uani 1 1 d .
C1 C 0.98467(12) 0.10606(12) 0.33944(9) 0.0118(4) Uani 1 1 d .
C2 C 1.03424(12) 0.08132(13) 0.28157(9) 0.0136(4) Uani 1 1 d .
H2 H 1.0926 0.0606 0.2862 0.016 Uiso 1 1 calc R
C3 C 0.99812(13) 0.08741(13) 0.22012(9) 0.0146(4) Uani 1 1 d .
H3 H 1.0321 0.0708 0.1835 0.018 Uiso 1 1 calc R
C4 C 0.90935(13) 0.11872(12) 0.21077(9) 0.0137(4) Uani 1 1 d .
C5 C 0.86916(13) 0.12168(13) 0.14756(10) 0.0170(4) Uani 1 1 d .
H5 H 0.9014 0.1025 0.1107 0.020 Uiso 1 1 calc R
C6 C 0.78268(13) 0.15262(13) 0.13945(9) 0.0171(4) Uani 1 1 d .
H6 H 0.7566 0.1530 0.0976 0.021 Uiso 1 1 calc R
C7 C 0.73483(13) 0.18322(13) 0.19401(9) 0.0155(4) Uani 1 1 d .
H7 H 0.6772 0.2056 0.1882 0.019 Uiso 1 1 calc R
C8 C 0.77225(12) 0.18084(13) 0.25759(9) 0.0139(4) Uani 1 1 d .
C9 C 0.72443(12) 0.21319(13) 0.31393(9) 0.0147(4) Uani 1 1 d .
H9 H 0.6675 0.2370 0.3078 0.018 Uiso 1 1 calc R
C10 C 0.75841(13) 0.21062(13) 0.37564(9) 0.0149(4) Uani 1 1 d .
H10 H 0.7255 0.2349 0.4104 0.018 Uiso 1 1 calc R
C11 C 0.85996(12) 0.14700(12) 0.26744(9) 0.0120(4) Uani 1 1 d .
C12 C 0.89775(12) 0.14151(12) 0.33277(9) 0.0115(4) Uani 1 1 d .
C13 C 0.84484(12) 0.17106(12) 0.38926(9) 0.0117(4) Uani 1 1 d .
C14 C 0.81760(12) 0.19280(14) 0.50707(9) 0.0159(4) Uani 1 1 d .
H14A H 0.7547 0.1862 0.4961 0.019 Uiso 1 1 calc R
H14B H 0.8294 0.2560 0.5156 0.019 Uiso 1 1 calc R
C15 C 0.83963(13) 0.13765(14) 0.56779(9) 0.0145(4) Uani 1 1 d .
H15A H 0.8150(13) 0.0765(15) 0.5640(10) 0.012(5) Uiso 1 1 d .
H15B H 0.8142(14) 0.1666(15) 0.6050(11) 0.017(5) Uiso 1 1 d .
C16 C 0.98031(13) 0.12515(12) 0.62959(9) 0.0124(4) Uani 1 1 d .
C17 C 0.93600(13) 0.14981(13) 0.69083(9) 0.0138(4) Uani 1 1 d .
H17 H 0.8783(15) 0.1688(15) 0.6889(10) 0.019(6) Uiso 1 1 d .
C18 C 0.97966(13) 0.15022(13) 0.74931(9) 0.0149(4) Uani 1 1 d .
H18 H 0.9489 0.1679 0.7872 0.018 Uiso 1 1 calc R
C19 C 1.07127(13) 0.12460(12) 0.75512(9) 0.0138(4) Uani 1 1 d .
C20 C 1.11356(13) 0.12143(13) 0.81663(9) 0.0165(4) Uani 1 1 d .
H20 H 1.0819 0.1372 0.8546 0.020 Uiso 1 1 calc R
C21 C 1.20269(13) 0.09490(13) 0.82180(9) 0.0180(4) Uani 1 1 d .
H21 H 1.2303 0.0928 0.8631 0.022 Uiso 1 1 calc R
C22 C 1.24958(13) 0.07190(13) 0.76581(10) 0.0172(4) Uani 1 1 d .
H22 H 1.3094 0.0553 0.7696 0.021 Uiso 1 1 calc R
C23 C 1.20903(12) 0.07283(13) 0.70249(9) 0.0141(4) Uani 1 1 d .
C24 C 1.11834(12) 0.09966(12) 0.69656(9) 0.0129(4) Uani 1 1 d .
C25 C 1.07371(12) 0.09829(12) 0.63347(9) 0.0116(4) Uani 1 1 d .
C26 C 1.12063(12) 0.06201(12) 0.57882(9) 0.0121(4) Uani 1 1 d .
C27 C 1.21268(12) 0.03882(13) 0.58521(9) 0.0142(4) Uani 1 1 d .
H27 H 1.2440 0.0187 0.5482 0.017 Uiso 1 1 calc R
C28 C 1.25558(13) 0.04562(13) 0.64445(9) 0.0155(4) Uani 1 1 d .
H28 H 1.3163 0.0323 0.6470 0.019 Uiso 1 1 calc R
Mn2 Mn 0.50070(2) 0.36969(2) 0.57373(2) 0.01162(8) Uani 1 1 d .
Cl03 Cl 0.56119(3) 0.15436(3) 0.54981(2) 0.01611(11) Uani 1 1 d .
O7 O 0.53309(8) 0.40141(9) 0.66028(6) 0.0149(3) Uani 1 1 d .
O8 O 0.60650(8) 0.42142(9) 0.54109(6) 0.0168(3) Uani 1 1 d .
O9 O 0.56213(10) 0.23694(10) 0.59007(7) 0.0278(4) Uani 1 1 d .
O10 O 0.57349(11) 0.17852(11) 0.48183(7) 0.0291(4) Uani 1 1 d .
O11 O 0.47740(11) 0.11057(12) 0.55898(9) 0.0379(4) Uani 1 1 d .
O12 O 0.63319(10) 0.09905(10) 0.57263(7) 0.0253(3) Uani 1 1 d .
N3 N 0.45402(10) 0.35892(11) 0.48387(7) 0.0125(3) Uani 1 1 d .
N4 N 0.38126(10) 0.33744(11) 0.60339(8) 0.0137(3) Uani 1 1 d .
C29 C 0.63846(13) 0.42519(13) 0.48061(9) 0.0146(4) Uani 1 1 d .
C30 C 0.72916(13) 0.45428(13) 0.47425(10) 0.0177(4) Uani 1 1 d .
H30 H 0.7620 0.4672 0.5122 0.021 Uiso 1 1 calc R
C31 C 0.76833(13) 0.46347(14) 0.41404(10) 0.0186(4) Uani 1 1 d .
H31 H 0.8276 0.4822 0.4114 0.022 Uiso 1 1 calc R
C32 C 0.72020(13) 0.44500(13) 0.35482(9) 0.0167(4) Uani 1 1 d .
C33 C 0.75983(14) 0.45482(14) 0.29196(10) 0.0197(4) Uani 1 1 d .
H33 H 0.8190 0.4740 0.2891 0.024 Uiso 1 1 calc R
C34 C 0.71312(14) 0.43667(14) 0.23459(10) 0.0202(4) Uani 1 1 d .
H34 H 0.7404 0.4436 0.1935 0.024 Uiso 1 1 calc R
C35 C 0.62495(14) 0.40795(13) 0.23879(10) 0.0185(4) Uani 1 1 d .
H35 H 0.5933 0.3957 0.2001 0.022 Uiso 1 1 calc R
C36 C 0.58293(13) 0.39717(13) 0.30002(9) 0.0162(4) Uani 1 1 d .
C37 C 0.63022(13) 0.41561(13) 0.35976(9) 0.0142(4) Uani 1 1 d .
C38 C 0.58787(12) 0.40406(13) 0.42313(9) 0.0137(4) Uani 1 1 d .
C39 C 0.49592(12) 0.37325(12) 0.42656(9) 0.0134(4) Uani 1 1 d .
C40 C 0.45052(13) 0.35775(13) 0.36393(10) 0.0173(4) Uani 1 1 d .
H40 H 0.3907 0.3404 0.3644 0.021 Uiso 1 1 calc R
C41 C 0.49246(13) 0.36772(13) 0.30503(10) 0.0176(4) Uani 1 1 d .
H41 H 0.4611 0.3549 0.2663 0.021 Uiso 1 1 calc R
C42 C 0.32839(13) 0.29802(15) 0.54852(9) 0.0186(4) Uani 1 1 d .
H42A H 0.2653 0.3104 0.5555 0.022 Uiso 1 1 calc R
H42B H 0.3365 0.2332 0.5479 0.022 Uiso 1 1 calc R
C43 C 0.35763(12) 0.33724(14) 0.48302(9) 0.0163(4) Uani 1 1 d .
H43A H 0.3456 0.2944 0.4479 0.020 Uiso 1 1 calc R
H43B H 0.3236 0.3915 0.4740 0.020 Uiso 1 1 calc R
C45 C 0.25937(12) 0.30171(13) 0.67753(9) 0.0155(4) Uani 1 1 d .
H45 H 0.2252 0.2807 0.6422 0.019 Uiso 1 1 calc R
C46 C 0.22374(13) 0.30123(13) 0.73899(9) 0.0159(4) Uani 1 1 d .
H46 H 0.1654 0.2807 0.7444 0.019 Uiso 1 1 calc R
C47 C 0.27190(12) 0.33086(13) 0.79597(9) 0.0145(4) Uani 1 1 d .
C48 C 0.23256(13) 0.33357(13) 0.85881(9) 0.0169(4) Uani 1 1 d .
H48 H 0.1737 0.3144 0.8641 0.020 Uiso 1 1 calc R
C49 C 0.28002(14) 0.36441(13) 0.91339(10) 0.0182(4) Uani 1 1 d .
H49 H 0.2525 0.3676 0.9547 0.022 Uiso 1 1 calc R
C50 C 0.36840(14) 0.39035(13) 0.90613(10) 0.0176(4) Uani 1 1 d .
H50 H 0.4005 0.4097 0.9430 0.021 Uiso 1 1 calc R
C51 C 0.50110(13) 0.41498(13) 0.83549(9) 0.0165(4) Uani 1 1 d .
H51 H 0.5346 0.4316 0.8724 0.020 Uiso 1 1 calc R
C53 C 0.49026(12) 0.39255(12) 0.71621(9) 0.0128(4) Uani 1 1 d .
C55 C 0.34895(12) 0.33383(13) 0.66508(9) 0.0127(4) Uani 1 1 d .
C56 C 0.36174(12) 0.35946(12) 0.78695(9) 0.0133(4) Uani 1 1 d .
C57 C 0.41043(13) 0.38789(12) 0.84364(9) 0.0145(4) Uani 1 1 d .
C58 C 0.53912(13) 0.41683(13) 0.77460(9) 0.0153(4) Uani 1 1 d .
H58 H 0.5986 0.4344 0.7706 0.018 Uiso 1 1 calc R
C59 C 0.40118(12) 0.36127(12) 0.72222(9) 0.0122(4) Uani 1 1 d .
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_3
O1 Mn1 O2 93.71(5) .
O1 Mn1 O2 88.52(5) 3_756
O1 Mn1 O3 87.21(6) .
O1 Mn1 N1 90.82(6) .
O1 Mn1 N2 176.31(6) .
O2 Mn1 O2 80.94(5) 3_756
O2 Mn1 O3 86.37(6) .
O2 Mn1 N1 168.82(6) .
O2 Mn1 N2 89.20(6) .
O3 Mn1 O2 166.32(5) 3_756
N1 Mn1 O2 88.97(5) 3_756
N1 Mn1 O3 104.07(6) .
N1 Mn1 N2 85.92(6) .
N2 Mn1 O2 89.69(5) 3_756
N2 Mn1 O3 95.26(6) .
O4 Cl04 O3 108.95(9) .
O4 Cl04 O5 111.41(10) .
O4 Cl04 O6 110.38(10) .
O5 Cl04 O3 107.77(9) .
O6 Cl04 O3 108.20(10) .
O6 Cl04 O5 110.05(9) .
C1 O1 Mn1 130.62(12) .
Mn1 O2 Mn1 99.06(5) 3_756
C26 O2 Mn1 124.40(12) .
C26 O2 Mn1 112.89(11) 3_756
Cl04 O3 Mn1 132.05(9) .
C13 N1 Mn1 129.14(13) .
C13 N1 C14 119.77(15) .
C14 N1 Mn1 111.06(11) .
C15 N2 Mn1 109.31(11) .
C16 N2 Mn1 128.11(13) .
C16 N2 C15 122.37(16) .
O1 C1 C2 115.54(16) .
O1 C1 C12 124.76(17) .
C12 C1 C2 119.70(16) .
C1 C2 H2 119.2 .
C3 C2 C1 121.54(17) .
C3 C2 H2 119.2 .
C2 C3 H3 119.5 .
C2 C3 C4 121.08(17) .
C4 C3 H3 119.5 .
C3 C4 C11 118.33(16) .
C5 C4 C3 121.94(18) .
C5 C4 C11 119.73(17) .
C4 C5 H5 119.5 .
C6 C5 C4 121.08(18) .
C6 C5 H5 119.5 .
C5 C6 H6 120.1 .
C5 C6 C7 119.77(17) .
C7 C6 H6 120.1 .
C6 C7 H7 119.6 .
C6 C7 C8 120.82(18) .
C8 C7 H7 119.6 .
C7 C8 C9 121.45(17) .
C7 C8 C11 120.45(18) .
C11 C8 C9 118.09(16) .
C8 C9 H9 118.7 .
C10 C9 C8 122.61(17) .
C10 C9 H9 118.7 .
C9 C10 H10 119.2 .
C9 C10 C13 121.67(17) .
C13 C10 H10 119.2 .
C4 C11 C12 121.07(17) .
C8 C11 C4 118.10(16) .
C8 C11 C12 120.83(17) .
C1 C12 C11 118.17(17) .
C1 C12 C13 122.62(16) .
C11 C12 C13 119.21(16) .
N1 C13 C10 120.85(17) .
N1 C13 C12 121.80(16) .
C10 C13 C12 117.33(16) .
N1 C14 H14A 110.0 .
N1 C14 H14B 110.0 .
N1 C14 C15 108.66(15) .
H14A C14 H14B 108.3 .
C15 C14 H14A 110.0 .
C15 C14 H14B 110.0 .
N2 C15 C14 108.46(15) .
N2 C15 H15A 106.7(12) .
N2 C15 H15B 113.4(13) .
C14 C15 H15A 110.9(11) .
C14 C15 H15B 108.0(13) .
H15A C15 H15B 109.4(18) .
N2 C16 C17 121.09(17) .
N2 C16 C25 121.39(17) .
C17 C16 C25 117.52(16) .
C16 C17 H17 118.4(14) .
C18 C17 C16 121.75(18) .
C18 C17 H17 119.7(14) .
C17 C18 H18 118.8 .
C17 C18 C19 122.38(18) .
C19 C18 H18 118.8 .
C20 C19 C18 121.19(18) .
C20 C19 C24 120.40(17) .
C24 C19 C18 118.38(16) .
C19 C20 H20 119.7 .
C21 C20 C19 120.68(18) .
C21 C20 H20 119.7 .
C20 C21 H21 120.1 .
C22 C21 C20 119.79(17) .
C22 C21 H21 120.1 .
C21 C22 H22 119.3 .
C21 C22 C23 121.49(18) .
C23 C22 H22 119.3 .
C22 C23 C24 119.27(17) .
C22 C23 C28 122.14(17) .
C24 C23 C28 118.57(16) .
C19 C24 C25 120.61(17) .
C23 C24 C19 118.36(16) .
C23 C24 C25 120.98(17) .
C24 C25 C16 119.32(16) .
C26 C25 C16 122.59(16) .
C26 C25 C24 117.78(16) .
O2 C26 C25 123.56(16) .
O2 C26 C27 116.33(16) .
C25 C26 C27 120.04(16) .
C26 C27 H27 119.4 .
C28 C27 C26 121.14(17) .
C28 C27 H27 119.4 .
C23 C28 H28 119.5 .
C27 C28 C23 120.97(17) .
C27 C28 H28 119.5 .
O7 Mn2 O8 90.35(6) .
O7 Mn2 O9 88.73(6) .
O7 Mn2 N3 168.72(6) .
O7 Mn2 N4 90.72(6) .
O8 Mn2 O9 93.90(6) .
O8 Mn2 N3 90.52(6) .
O8 Mn2 N4 169.39(7) .
N3 Mn2 O9 102.43(6) .
N4 Mn2 O9 96.67(7) .
N4 Mn2 N3 86.40(6) .
O10 Cl03 O9 108.61(9) .
O10 Cl03 O12 110.89(9) .
O11 Cl03 O9 108.54(10) .
O11 Cl03 O10 110.63(10) .
O11 Cl03 O12 110.96(10) .
O12 Cl03 O9 107.10(9) .
C53 O7 Mn2 130.90(12) .
C29 O8 Mn2 130.57(12) .
Cl03 O9 Mn2 131.34(8) .
C39 N3 Mn2 128.75(13) .
C39 N3 C43 118.90(15) .
C43 N3 Mn2 112.23(12) .
C42 N4 Mn2 110.96(12) .
C55 N4 Mn2 128.96(12) .
C55 N4 C42 119.19(15) .
O8 C29 C30 116.22(16) .
O8 C29 C38 123.83(17) .
C38 C29 C30 119.93(17) .
C29 C30 H30 119.3 .
C31 C30 C29 121.38(18) .
C31 C30 H30 119.3 .
C30 C31 H31 119.5 .
C30 C31 C32 121.02(18) .
C32 C31 H31 119.5 .
C33 C32 C31 121.64(18) .
C33 C32 C37 119.63(18) .
C37 C32 C31 118.73(17) .
C32 C33 H33 119.2 .
C34 C33 C32 121.56(19) .
C34 C33 H33 119.2 .
C33 C34 H34 120.3 .
C33 C34 C35 119.35(18) .
C35 C34 H34 120.3 .
C34 C35 H35 119.4 .
C34 C35 C36 121.10(19) .
C36 C35 H35 119.4 .
C35 C36 C37 120.27(18) .
C35 C36 C41 121.67(18) .
C37 C36 C41 118.06(17) .
C32 C37 C36 118.09(17) .
C32 C37 C38 121.14(17) .
C36 C37 C38 120.78(17) .
C29 C38 C37 117.78(17) .
C29 C38 C39 122.39(17) .
C37 C38 C39 119.82(16) .
N3 C39 C38 122.49(16) .
N3 C39 C40 120.67(17) .
C38 C39 C40 116.83(17) .
C39 C40 H40 119.0 .
C41 C40 C39 122.06(18) .
C41 C40 H40 119.0 .
C36 C41 H41 118.8 .
C40 C41 C36 122.40(18) .
C40 C41 H41 118.8 .
N4 C42 H42A 109.6 .
N4 C42 H42B 109.6 .
N4 C42 C43 110.35(16) .
H42A C42 H42B 108.1 .
C43 C42 H42A 109.6 .
C43 C42 H42B 109.6 .
N3 C43 C42 110.88(15) .
N3 C43 H43A 109.5 .
N3 C43 H43B 109.5 .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 108.1 .
C46 C45 H45 119.1 .
C46 C45 C55 121.84(17) .
C55 C45 H45 119.1 .
C45 C46 H46 118.7 .
C45 C46 C47 122.68(17) .
C47 C46 H46 118.7 .
C48 C47 C46 121.85(17) .
C48 C47 C56 120.33(17) .
C56 C47 C46 117.81(17) .
C47 C48 H48 119.5 .
C49 C48 C47 120.94(18) .
C49 C48 H48 119.5 .
C48 C49 H49 120.1 .
C50 C49 C48 119.75(18) .
C50 C49 H49 120.1 .
C49 C50 H50 119.6 .
C49 C50 C57 120.85(18) .
C57 C50 H50 119.6 .
C57 C51 H51 119.7 .
C58 C51 H51 119.7 .
C58 C51 C57 120.67(17) .
O7 C53 C58 115.86(16) .
O7 C53 C59 124.67(16) .
C59 C53 C58 119.47(17) .
N4 C55 C45 120.70(16) .
N4 C55 C59 122.31(16) .
C45 C55 C59 116.99(16) .
C47 C56 C57 118.07(17) .
C47 C56 C59 120.73(17) .
C57 C56 C59 121.18(17) .
C50 C57 C51 121.35(17) .
C50 C57 C56 120.00(18) .
C56 C57 C51 118.63(17) .
C51 C58 C53 121.82(17) .
C51 C58 H58 119.1 .
C53 C58 H58 119.1 .
C53 C59 C55 122.04(17) .
C53 C59 C56 118.10(16) .
C56 C59 C55 119.84(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8725(13) .
Mn1 O2 2.5192(14) 3_756
Mn1 O2 1.9064(12) .
Mn1 O3 2.2599(15) .
Mn1 N1 1.9520(15) .
Mn1 N2 1.9540(15) .
Cl04 O3 1.4700(15) .
Cl04 O4 1.4293(15) .
Cl04 O5 1.4323(15) .
Cl04 O6 1.4309(15) .
O1 C1 1.309(2) .
O2 Mn1 2.5192(14) 3_756
O2 C26 1.331(2) .
N1 C13 1.331(2) .
N1 C14 1.479(2) .
N2 C15 1.470(2) .
N2 C16 1.326(2) .
C1 C2 1.430(3) .
C1 C12 1.408(3) .
C2 H2 0.9300 .
C2 C3 1.355(3) .
C3 H3 0.9300 .
C3 C4 1.418(3) .
C4 C5 1.410(3) .
C4 C11 1.424(3) .
C5 H5 0.9300 .
C5 C6 1.381(3) .
C6 H6 0.9300 .
C6 C7 1.389(3) .
C7 H7 0.9300 .
C7 C8 1.400(3) .
C8 C9 1.425(3) .
C8 C11 1.418(3) .
C9 H9 0.9300 .
C9 C10 1.345(3) .
C10 H10 0.9300 .
C10 C13 1.445(3) .
C11 C12 1.436(2) .
C12 C13 1.455(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.510(3) .
C15 H15A 0.98(2) .
C15 H15B 0.94(2) .
C16 C17 1.448(3) .
C16 C25 1.453(3) .
C17 H17 0.91(2) .
C17 C18 1.348(3) .
C18 H18 0.9300 .
C18 C19 1.426(3) .
C19 C20 1.393(3) .
C19 C24 1.423(3) .
C20 H20 0.9300 .
C20 C21 1.393(3) .
C21 H21 0.9300 .
C21 C22 1.372(3) .
C22 H22 0.9300 .
C22 C23 1.414(3) .
C23 C24 1.417(3) .
C23 C28 1.420(3) .
C24 C25 1.437(2) .
C25 C26 1.413(3) .
C26 C27 1.424(3) .
C27 H27 0.9300 .
C27 C28 1.360(3) .
C28 H28 0.9300 .
Mn2 O7 1.8720(13) .
Mn2 O8 1.8766(13) .
Mn2 O9 2.1997(15) .
Mn2 N3 1.9489(15) .
Mn2 N4 1.9419(16) .
Cl03 O9 1.4709(15) .
Cl03 O10 1.4292(15) .
Cl03 O11 1.4227(16) .
Cl03 O12 1.4297(14) .
O7 C53 1.303(2) .
O8 C29 1.311(2) .
N3 C39 1.332(2) .
N3 C43 1.476(2) .
N4 C42 1.481(2) .
N4 C55 1.336(2) .
C29 C30 1.428(3) .
C29 C38 1.419(3) .
C30 H30 0.9300 .
C30 C31 1.355(3) .
C31 H31 0.9300 .
C31 C32 1.421(3) .
C32 C33 1.407(3) .
C32 C37 1.417(3) .
C33 H33 0.9300 .
C33 C34 1.378(3) .
C34 H34 0.9300 .
C34 C35 1.387(3) .
C35 H35 0.9300 .
C35 C36 1.395(3) .
C36 C37 1.424(3) .
C36 C41 1.424(3) .
C37 C38 1.436(3) .
C38 C39 1.450(3) .
C39 C40 1.452(3) .
C40 H40 0.9300 .
C40 C41 1.351(3) .
C41 H41 0.9300 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.508(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C45 H45 0.9300 .
C45 C46 1.349(3) .
C45 C55 1.443(3) .
C46 H46 0.9300 .
C46 C47 1.426(3) .
C47 C48 1.398(3) .
C47 C56 1.420(3) .
C48 H48 0.9300 .
C48 C49 1.387(3) .
C49 H49 0.9300 .
C49 C50 1.383(3) .
C50 H50 0.9300 .
C50 C57 1.409(3) .
C51 H51 0.9300 .
C51 C57 1.423(3) .
C51 C58 1.353(3) .
C53 C58 1.432(3) .
C53 C59 1.415(3) .
C55 C59 1.451(3) .
C56 C57 1.420(3) .
C56 C59 1.432(3) .
C58 H58 0.9300 .
