#------------------------------------------------------------------------------
#$Date: 2018-08-22 02:34:02 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302304.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_4302304
loop_
_publ_author_name
'Anwar, Muhammad Usman'
'Lan, Yanhua'
'Beltran, Lianne M. C.'
'Clérac, Rodolphe'
'Pfirrmann, Sven'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 In Situ Ligand Transformation in the Synthesis of Manganese Complexes:
 Mono-, Tri- and a Barrel-shaped Tetradeca-nuclear MnII₁₄ Aggregate
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5177
_journal_page_last               5186
_journal_paper_doi               10.1021/ic9001048
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C64 H84 Mn3 N32 O10'
_chemical_formula_weight         1626.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.559(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3977(5)
_cell_length_b                   19.3147(9)
_cell_length_c                   17.6692(8)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.21
_cell_volume                     3781.3(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17303
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+7.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6263
_reflns_number_total             7394
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338618
_cod_data_source_file            ic9001048_si_001_2.cif
_cod_data_source_block           dhb93
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302304
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.02281(17) Uani 1 2 d S . .
Mn2 Mn 0.34033(4) 0.39674(3) 0.36082(3) 0.02344(14) Uani 1 1 d . . .
O1 O 0.4926(2) 0.41034(12) 0.43030(13) 0.0240(5) Uani 1 1 d . . .
H1 H 0.545(4) 0.411(2) 0.412(2) 0.029 Uiso 1 1 d . . .
O2 O 0.33123(19) 0.47908(12) 0.54063(12) 0.0263(5) Uani 1 1 d . . .
O3 O 0.2546(2) 0.39644(13) 0.45493(13) 0.0310(5) Uani 1 1 d . . .
C1 C 0.2497(3) 0.43713(17) 0.51006(18) 0.0251(7) Uani 1 1 d . . .
C2 C 0.1359(3) 0.43235(17) 0.53928(19) 0.0253(7) Uani 1 1 d . . .
C3 C 0.0352(3) 0.40289(18) 0.4891(2) 0.0298(7) Uani 1 1 d . . .
H3A H 0.0417 0.3881 0.4389 0.036 Uiso 1 1 calc R . .
C4 C -0.0738(3) 0.39456(19) 0.5100(2) 0.0349(8) Uani 1 1 d . . .
H4A H -0.1418 0.3756 0.4743 0.042 Uiso 1 1 calc R . .
C5 C -0.0812(3) 0.4146(2) 0.5841(2) 0.0372(9) Uani 1 1 d . . .
H5A H -0.1542 0.4072 0.6002 0.045 Uiso 1 1 calc R . .
C6 C 0.0149(3) 0.44467(19) 0.6347(2) 0.0339(8) Uani 1 1 d . . .
H6A H 0.0074 0.4585 0.6849 0.041 Uiso 1 1 calc R . .
C7 C 0.1245(3) 0.45535(17) 0.61288(19) 0.0275(7) Uani 1 1 d . . .
N1 N 0.2205(3) 0.48883(15) 0.66485(16) 0.0286(6) Uani 1 1 d . . .
H11 H 0.282(4) 0.500(2) 0.652(2) 0.034 Uiso 1 1 d . . .
N2 N 0.2035(3) 0.50594(16) 0.73412(16) 0.0309(6) Uani 1 1 d . . .
C8 C 0.2835(3) 0.53975(19) 0.78561(19) 0.0310(7) Uani 1 1 d . . .
C9 C 0.2456(3) 0.5545(2) 0.8564(2) 0.0394(9) Uani 1 1 d . . .
N3 N 0.2146(3) 0.5677(2) 0.9118(2) 0.0546(10) Uani 1 1 d . . .
C10 C 0.4018(3) 0.56640(17) 0.78056(19) 0.0269(7) Uani 1 1 d . . .
N4 N 0.4442(2) 0.56272(15) 0.71671(16) 0.0289(6) Uani 1 1 d . . .
N5 N 0.5535(2) 0.59359(14) 0.73778(16) 0.0271(6) Uani 1 1 d . . .
N6 N 0.5732(2) 0.61487(15) 0.81055(16) 0.0288(6) Uani 1 1 d . . .
N7 N 0.4778(3) 0.59815(16) 0.83952(16) 0.0322(6) Uani 1 1 d . . .
O4 O 0.3642(2) 0.29866(12) 0.36105(13) 0.0309(5) Uani 1 1 d . . .
O5 O 0.3316(3) 0.18761(16) 0.3438(2) 0.0639(10) Uani 1 1 d . . .
C11 C 0.2920(4) 0.2477(2) 0.3379(2) 0.0391(9) Uani 1 1 d . . .
C12 C 0.1610(4) 0.2613(2) 0.3058(2) 0.0431(10) Uani 1 1 d . . .
C13 C 0.0833(4) 0.2040(3) 0.2987(2) 0.0638(15) Uani 1 1 d . . .
H13A H 0.1162 0.1596 0.3138 0.077 Uiso 1 1 calc R . .
C14 C -0.0381(5) 0.2108(4) 0.2706(3) 0.079(2) Uani 1 1 d . . .
H14A H -0.0892 0.1713 0.2656 0.095 Uiso 1 1 calc R . .
C15 C -0.0860(4) 0.2751(4) 0.2497(3) 0.0763(19) Uani 1 1 d . . .
H15A H -0.1708 0.2799 0.2307 0.092 Uiso 1 1 calc R . .
C16 C -0.0130(4) 0.3332(3) 0.2558(2) 0.0557(12) Uani 1 1 d . . .
H16A H -0.0478 0.3775 0.2418 0.067 Uiso 1 1 calc R . .
C17 C 0.1126(3) 0.3266(2) 0.28259(19) 0.0397(9) Uani 1 1 d . . .
N8 N 0.1852(2) 0.38684(16) 0.28245(16) 0.0318(7) Uani 1 1 d . . .
N9 N 0.1326(3) 0.43082(19) 0.22666(18) 0.0420(8) Uani 1 1 d . A .
C18 C 0.1692(4) 0.4948(2) 0.2237(2) 0.0459(10) Uani 1 1 d . . .
C19A C 0.0910(9) 0.5372(5) 0.1663(6) 0.044(2) Uiso 0.50 1 d P A 1
N10A N 0.0428(15) 0.5734(7) 0.1194(6) 0.070(4) Uani 0.50 1 d PU A 1
C19B C 0.1199(9) 0.5339(5) 0.1488(6) 0.044(2) Uiso 0.50 1 d P A 2
N10B N 0.0700(13) 0.5603(8) 0.0937(6) 0.068(4) Uani 0.50 1 d PU A 2
C20 C 0.2596(3) 0.5308(2) 0.2819(2) 0.0333(8) Uani 1 1 d . A .
N11 N 0.3208(2) 0.49897(15) 0.34563(15) 0.0260(6) Uani 1 1 d . . .
N12 N 0.3898(2) 0.54809(15) 0.38819(16) 0.0269(6) Uani 1 1 d . A .
N13 N 0.3695(3) 0.60735(15) 0.35042(17) 0.0318(6) Uani 1 1 d . . .
N14 N 0.2872(3) 0.59789(17) 0.28261(18) 0.0379(7) Uani 1 1 d . A .
N21 N 0.5815(3) 0.19906(18) 0.4173(2) 0.0427(8) Uani 1 1 d . C .
H21 H 0.504(4) 0.186(2) 0.379(3) 0.051 Uiso 1 1 d . . .
C21 C 0.5757(4) 0.2210(3) 0.4989(3) 0.0633(13) Uani 1 1 d . . .
H21A H 0.5206 0.2612 0.4947 0.076 Uiso 1 1 calc R . .
H21B H 0.5397 0.1826 0.5230 0.076 Uiso 1 1 calc R . .
C22 C 0.6926(5) 0.2398(3) 0.5515(3) 0.0730(15) Uani 1 1 d . . .
H22A H 0.6795 0.2536 0.6023 0.110 Uiso 1 1 calc R . .
H22B H 0.7286 0.2785 0.5290 0.110 Uiso 1 1 calc R . .
H22C H 0.7471 0.1999 0.5581 0.110 Uiso 1 1 calc R . .
C23 C 0.6427(4) 0.2550(2) 0.3804(3) 0.0527(11) Uani 1 1 d . . .
H23A H 0.6202 0.3010 0.3974 0.063 Uiso 1 1 calc R . .
H23B H 0.7313 0.2499 0.3983 0.063 Uiso 1 1 calc R . .
C24 C 0.6072(5) 0.2510(3) 0.2932(3) 0.0666(14) Uani 1 1 d . . .
H24A H 0.6482 0.2877 0.2711 0.100 Uiso 1 1 calc R . .
H24B H 0.5196 0.2569 0.2754 0.100 Uiso 1 1 calc R . .
H24C H 0.6305 0.2058 0.2762 0.100 Uiso 1 1 calc R . .
C25 C 0.6341(5) 0.1295(2) 0.4119(3) 0.0654(14) Uani 1 1 d . . .
H25A H 0.7142 0.1261 0.4486 0.078 Uiso 0.50 1 calc PR B 1
H25B H 0.6443 0.1214 0.3585 0.078 Uiso 0.50 1 calc PR B 1
H25C H 0.7082 0.1254 0.4521 0.078 Uiso 0.50 1 d PR B 2
H25D H 0.6545 0.1250 0.3619 0.078 Uiso 0.50 1 d PR B 2
C26A C 0.5445(18) 0.0740(9) 0.4333(7) 0.061(4) Uani 0.58 1 d P C 1
H26A H 0.5773 0.0274 0.4303 0.092 Uiso 0.58 1 calc PR C 1
H26B H 0.4657 0.0777 0.3965 0.092 Uiso 0.58 1 calc PR C 1
H26C H 0.5352 0.0824 0.4862 0.092 Uiso 0.58 1 calc PR C 1
C26B C 0.562(3) 0.0701(14) 0.4012(12) 0.078(7) Uani 0.42 1 d P C 2
H26D H 0.6120 0.0295 0.3977 0.117 Uiso 0.42 1 calc PR C 2
H26E H 0.4991 0.0745 0.3529 0.117 Uiso 0.42 1 calc PR C 2
H26F H 0.5242 0.0647 0.4453 0.117 Uiso 0.42 1 calc PR C 2
N31 N 0.7795(4) 0.6855(2) 0.9254(2) 0.0576(11) Uani 1 1 d . . .
H31 H 0.726(5) 0.663(3) 0.879(3) 0.069 Uiso 1 1 d . . .
C31A C 0.8869(8) 0.6974(5) 0.9054(5) 0.057(2) Uani 0.58 1 d P D 1
H31A H 0.8833 0.7411 0.8757 0.068 Uiso 0.58 1 calc PR D 1
H31B H 0.9059 0.6590 0.8732 0.068 Uiso 0.58 1 calc PR D 1
C32A C 1.0023(11) 0.7034(7) 0.9988(9) 0.083(4) Uani 0.58 1 d P D 1
H32A H 1.0820 0.7106 0.9881 0.124 Uiso 0.58 1 calc PR D 1
H32B H 1.0027 0.6603 1.0282 0.124 Uiso 0.58 1 calc PR D 1
H32C H 0.9831 0.7423 1.0293 0.124 Uiso 0.58 1 calc PR D 1
C33A C 0.7819(11) 0.6276(5) 0.9891(5) 0.067(3) Uani 0.58 1 d P D 1
H33A H 0.8355 0.6421 1.0391 0.080 Uiso 0.58 1 calc PR D 1
H33B H 0.6997 0.6208 0.9973 0.080 Uiso 0.58 1 calc PR D 1
C34A C 0.8247(9) 0.5644(4) 0.9633(4) 0.062(2) Uani 0.58 1 d P D 1
H34A H 0.8243 0.5280 1.0019 0.094 Uiso 0.58 1 calc PR D 1
H34B H 0.9072 0.5710 0.9570 0.094 Uiso 0.58 1 calc PR D 1
H34C H 0.7721 0.5508 0.9133 0.094 Uiso 0.58 1 calc PR D 1
C35A C 0.7155(8) 0.7507(4) 0.9503(6) 0.063(2) Uani 0.58 1 d P D 1
H35A H 0.6574 0.7353 0.9806 0.075 Uiso 0.58 1 calc PR D 1
H35B H 0.7767 0.7802 0.9845 0.075 Uiso 0.58 1 calc PR D 1
C36A C 0.6531(12) 0.7907(6) 0.8856(7) 0.070(4) Uani 0.58 1 d P D 1
H36A H 0.6169 0.8313 0.9044 0.106 Uiso 0.58 1 calc PR D 1
H36B H 0.5896 0.7625 0.8528 0.106 Uiso 0.58 1 calc PR D 1
H36C H 0.7100 0.8058 0.8551 0.106 Uiso 0.58 1 calc PR D 1
C31B C 0.9355(14) 0.6576(7) 0.9412(8) 0.072(4) Uani 0.42 1 d P D 2
H31C H 0.9537 0.6204 0.9809 0.086 Uiso 0.42 1 calc PR D 2
H31D H 0.9535 0.6406 0.8923 0.086 Uiso 0.42 1 calc PR D 2
C32B C 1.000(2) 0.7166(12) 0.9670(12) 0.090(7) Uiso 0.42 1 d P D 2
H32D H 1.0867 0.7064 0.9775 0.135 Uiso 0.42 1 calc PR D 2
H32E H 0.9799 0.7327 1.0150 0.135 Uiso 0.42 1 calc PR D 2
H32F H 0.9801 0.7526 0.9271 0.135 Uiso 0.42 1 calc PR D 2
C33B C 0.7456(11) 0.6740(9) 0.9881(8) 0.069(4) Uani 0.42 1 d P D 2
H33C H 0.6633 0.6933 0.9814 0.083 Uiso 0.42 1 calc PR D 2
H33D H 0.7992 0.7008 1.0302 0.083 Uiso 0.42 1 calc PR D 2
C34B C 0.7428(12) 0.5986(7) 1.0167(7) 0.065(4) Uani 0.42 1 d P D 2
H34D H 0.7150 0.5980 1.0651 0.098 Uiso 0.42 1 calc PR D 2
H34E H 0.8240 0.5788 1.0260 0.098 Uiso 0.42 1 calc PR D 2
H34F H 0.6875 0.5713 0.9770 0.098 Uiso 0.42 1 calc PR D 2
C35B C 0.7954(12) 0.7577(6) 0.8931(7) 0.064(3) Uani 0.42 1 d P D 2
H35C H 0.8373 0.7875 0.9367 0.076 Uiso 0.42 1 calc PR D 2
H35D H 0.8483 0.7537 0.8562 0.076 Uiso 0.42 1 calc PR D 2
C36B C 0.684(2) 0.7917(14) 0.8538(9) 0.102(9) Uani 0.42 1 d P D 2
H36D H 0.7031 0.8376 0.8361 0.153 Uiso 0.42 1 calc PR D 2
H36E H 0.6314 0.7966 0.8898 0.153 Uiso 0.42 1 calc PR D 2
H36F H 0.6439 0.7639 0.8088 0.153 Uiso 0.42 1 calc PR D 2
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'
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'
Mn Mn 0.3368 0.7283 '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 O1 179.998(1) 3_666 . ?
O1 Mn1 O2 83.17(8) 3_666 . ?
O1 Mn1 O2 96.83(8) . . ?
O1 Mn1 O2 96.83(8) 3_666 3_666 ?
O1 Mn1 O2 83.17(8) . 3_666 ?
O2 Mn1 O2 180.0 . 3_666 ?
O1 Mn1 N12 83.70(9) 3_666 3_666 ?
O1 Mn1 N12 96.30(9) . 3_666 ?
O2 Mn1 N12 89.37(9) . 3_666 ?
O2 Mn1 N12 90.63(9) 3_666 3_666 ?
O1 Mn1 N12 96.30(9) 3_666 . ?
O1 Mn1 N12 83.70(9) . . ?
O2 Mn1 N12 90.63(9) . . ?
O2 Mn1 N12 89.37(9) 3_666 . ?
N12 Mn1 N12 179.998(1) 3_666 . ?
O1 Mn2 O4 91.58(10) . . ?
O1 Mn2 N8 175.75(11) . . ?
O4 Mn2 N8 90.52(12) . . ?
O1 Mn2 N11 90.36(10) . . ?
O4 Mn2 N11 171.83(11) . . ?
N8 Mn2 N11 87.05(12) . . ?
O1 Mn2 O3 90.74(9) . . ?
O4 Mn2 O3 95.00(10) . . ?
N8 Mn2 O3 92.76(10) . . ?
N11 Mn2 O3 92.91(10) . . ?
O1 Mn2 N5 85.21(10) . 3_666 ?
O4 Mn2 N5 89.00(10) . 3_666 ?
N8 Mn2 N5 91.13(10) . 3_666 ?
N11 Mn2 N5 83.26(10) . 3_666 ?
O3 Mn2 N5 174.39(9) . 3_666 ?
Mn2 O1 Mn1 113.34(11) . . ?
Mn2 O1 H1 115(3) . . ?
Mn1 O1 H1 109(3) . . ?
C1 O2 Mn1 125.6(2) . . ?
C1 O3 Mn2 135.7(2) . . ?
O2 C1 O3 124.9(3) . . ?
O2 C1 C2 120.1(3) . . ?
O3 C1 C2 115.0(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 116.9(3) . . ?
C7 C2 C1 124.7(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 N1 119.5(3) . . ?
C2 C7 N1 121.4(3) . . ?
N2 N1 C7 117.2(3) . . ?
N2 N1 H11 121(3) . . ?
C7 N1 H11 122(3) . . ?
C8 N2 N1 122.7(3) . . ?
N2 C8 C9 113.7(3) . . ?
N2 C8 C10 129.6(3) . . ?
C9 C8 C10 116.7(3) . . ?
N3 C9 C8 178.3(5) . . ?
N4 C10 N7 112.8(3) . . ?
N4 C10 C8 123.8(3) . . ?
N7 C10 C8 123.4(3) . . ?
C10 N4 N5 103.7(3) . . ?
N6 N5 N4 110.0(3) . . ?
N6 N5 Mn2 134.3(2) . 3_666 ?
N4 N5 Mn2 115.60(19) . 3_666 ?
N5 N6 N7 109.2(3) . . ?
C10 N7 N6 104.3(3) . . ?
C11 O4 Mn2 132.6(2) . . ?
O5 C11 O4 119.7(4) . . ?
O5 C11 C12 120.6(4) . . ?
O4 C11 C12 119.7(4) . . ?
C17 C12 C13 119.2(4) . . ?
C17 C12 C11 124.1(3) . . ?
C13 C12 C11 116.7(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C12 C17 C16 118.8(4) . . ?
C12 C17 N8 123.1(3) . . ?
C16 C17 N8 118.1(4) . . ?
N9 N8 C17 111.1(3) . . ?
N9 N8 Mn2 128.9(2) . . ?
C17 N8 Mn2 120.0(2) . . ?
C18 N9 N8 122.6(3) . . ?
N9 C18 C19A 114.5(5) . . ?
N9 C18 C20 127.2(4) . . ?
C19A C18 C20 116.5(5) . . ?
N9 C18 C19B 116.7(5) . . ?
C19A C18 C19B 19.5(5) . . ?
C20 C18 C19B 115.9(5) . . ?
N10A C19A C18 171.4(14) . . ?
N10B C19B C18 171.7(12) . . ?
N11 C20 N14 111.4(3) . . ?
N11 C20 C18 121.6(3) . . ?
N14 C20 C18 126.8(3) . . ?
C20 N11 N12 105.7(3) . . ?
C20 N11 Mn2 126.2(2) . . ?
N12 N11 Mn2 126.2(2) . . ?
N13 N12 N11 108.7(3) . . ?
N13 N12 Mn1 142.1(2) . . ?
N11 N12 Mn1 109.21(19) . . ?
N12 N13 N14 109.5(3) . . ?
C20 N14 N13 104.7(3) . . ?
C25 N21 C23 112.6(4) . . ?
C25 N21 C21 114.9(4) . . ?
C23 N21 C21 109.7(4) . . ?
C25 N21 H21 93(3) . . ?
C23 N21 H21 108(2) . . ?
C21 N21 H21 118(2) . . ?
C22 C21 N21 115.6(4) . . ?
C22 C21 H21A 108.4 . . ?
N21 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N21 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N21 111.4(4) . . ?
C24 C23 H23A 109.3 . . ?
N21 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26B C25 N21 121.2(12) . . ?
C26B C25 C26A 24.0(10) . . ?
N21 C25 C26A 107.8(8) . . ?
C26B C25 H25A 117.1 . . ?
N21 C25 H25A 110.1 . . ?
C26A C25 H25A 110.1 . . ?
C26B C25 H25B 86.3 . . ?
N21 C25 H25B 110.1 . . ?
C26A C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C26B C25 H25C 114.5 . . ?
N21 C25 H25C 108.9 . . ?
C26A C25 H25C 105.6 . . ?
H25A C25 H25C 5.9 . . ?
H25B C25 H25C 114.0 . . ?
C26B C25 H25D 93.5 . . ?
N21 C25 H25D 109.1 . . ?
C26A C25 H25D 117.4 . . ?
H25A C25 H25D 102.1 . . ?
H25B C25 H25D 7.9 . . ?
H25C C25 H25D 107.8 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C33B N31 C31A 136.4(8) . . ?
C33B N31 C35B 124.6(10) . . ?
C31A N31 C35B 64.0(7) . . ?
C33B N31 C35A 68.9(9) . . ?
C31A N31 C35A 116.1(6) . . ?
C35B N31 C35A 58.5(6) . . ?
C33B N31 C33A 38.5(8) . . ?
C31A N31 C33A 115.7(7) . . ?
C35B N31 C33A 157.5(6) . . ?
C35A N31 C33A 107.4(6) . . ?
C33B N31 C31B 107.4(8) . . ?
C31A N31 C31B 35.7(5) . . ?
C35B N31 C31B 97.5(7) . . ?
C35A N31 C31B 134.3(6) . . ?
C33A N31 C31B 80.0(6) . . ?
C33B N31 H31 113(3) . . ?
C31A N31 H31 106(3) . . ?
C35B N31 H31 101(3) . . ?
C35A N31 H31 110(3) . . ?
C33A N31 H31 101(3) . . ?
C31B N31 H31 113(3) . . ?
N31 C31A C32A 105.8(7) . . ?
N31 C31A H31A 110.6 . . ?
C32A C31A H31A 110.6 . . ?
N31 C31A H31B 110.6 . . ?
C32A C31A H31B 110.6 . . ?
H31A C31A H31B 108.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A N31 109.1(7) . . ?
C34A C33A H33A 109.9 . . ?
N31 C33A H33A 109.9 . . ?
C34A C33A H33B 109.9 . . ?
N31 C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A N31 112.8(8) . . ?
C36A C35A H35A 109.0 . . ?
N31 C35A H35A 109.0 . . ?
C36A C35A H35B 109.0 . . ?
N31 C35A H35B 109.0 . . ?
H35A C35A H35B 107.8 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C32B C31B N31 103.5(13) . . ?
C32B C31B H31C 111.1 . . ?
N31 C31B H31C 111.1 . . ?
C32B C31B H31D 111.1 . . ?
N31 C31B H31D 111.1 . . ?
H31C C31B H31D 109.0 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N31 C33B C34B 118.8(14) . . ?
N31 C33B H33C 107.6 . . ?
C34B C33B H33C 107.6 . . ?
N31 C33B H33D 107.6 . . ?
C34B C33B H33D 107.6 . . ?
H33C C33B H33D 107.0 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B C35B N31 115.1(13) . . ?
C36B C35B H35C 108.5 . . ?
N31 C35B H35C 108.5 . . ?
C36B C35B H35D 108.5 . . ?
N31 C35B H35D 108.5 . . ?
H35C C35B H35D 107.5 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.115(2) 3_666 ?
Mn1 O1 2.115(2) . ?
Mn1 O2 2.242(2) . ?
Mn1 O2 2.242(2) 3_666 ?
Mn1 N12 2.276(3) 3_666 ?
Mn1 N12 2.276(3) . ?
Mn2 O1 1.895(2) . ?
Mn2 O4 1.914(2) . ?
Mn2 N8 1.983(3) . ?
Mn2 N11 1.998(3) . ?
Mn2 O3 2.117(2) . ?
Mn2 N5 2.350(3) 3_666 ?
O1 H1 0.75(4) . ?
O2 C1 1.255(4) . ?
O3 C1 1.263(4) . ?
C1 C2 1.507(4) . ?
C2 C3 1.397(5) . ?
C2 C7 1.409(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.369(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(4) . ?
C6 H6A 0.9500 . ?
C7 N1 1.409(4) . ?
N1 N2 1.325(4) . ?
N1 H11 0.81(4) . ?
N2 C8 1.303(4) . ?
C8 C9 1.444(5) . ?
C8 C10 1.466(5) . ?
C9 N3 1.145(5) . ?
C10 N4 1.329(4) . ?
C10 N7 1.337(4) . ?
N4 N5 1.352(4) . ?
N5 N6 1.318(4) . ?
N5 Mn2 2.350(3) 3_666 ?
N6 N7 1.345(4) . ?
O4 C11 1.288(4) . ?
O5 C11 1.240(5) . ?
C11 C12 1.491(6) . ?
C12 C17 1.400(6) . ?
C12 C13 1.403(5) . ?
C13 C14 1.363(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(5) . ?
C16 H16A 0.9500 . ?
C17 N8 1.428(5) . ?
N8 N9 1.333(4) . ?
N9 C18 1.308(5) . ?
C18 C19A 1.439(11) . ?
C18 C20 1.451(5) . ?
C18 C19B 1.514(11) . ?
C19A N10A 1.124(15) . ?
C19B N10B 1.128(15) . ?
C20 N11 1.328(4) . ?
C20 N14 1.334(5) . ?
N11 N12 1.344(4) . ?
N12 N13 1.318(4) . ?
N13 N14 1.350(4) . ?
N21 C25 1.482(6) . ?
N21 C23 1.514(5) . ?
N21 C21 1.519(6) . ?
N21 H21 1.01(4) . ?
C21 C22 1.480(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.500(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26B 1.40(3) . ?
C25 C26A 1.587(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9701 . ?
C25 H25D 0.9700 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
N31 C33B 1.275(13) . ?
N31 C31A 1.370(9) . ?
N31 C35B 1.533(12) . ?
N31 C35A 1.568(9) . ?
N31 C33A 1.583(10) . ?
N31 C31B 1.817(16) . ?
N31 H31 0.99(5) . ?
C31A C32A 1.857(17) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.429(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.424(14) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C31B C32B 1.38(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.544(18) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.45(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 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
O1 H1 N4 0.75(4) 2.36(4) 2.901(4) 130(4) 3_666
N1 H11 O2 0.81(4) 2.21(4) 2.783(3) 128(3) .
N1 H11 N4 0.81(4) 2.28(4) 2.878(4) 131(4) .
N21 H21 O5 1.01(4) 1.91(5) 2.849(5) 152(4) .
N31 H31 N6 0.99(5) 2.10(5) 3.045(5) 159(4) .
