#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/06/2230686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230686
loop_
_publ_author_name
'Olmstead, Marilyn M.'
'Boyce, David W.'
'Bria, Lauren E.'
_publ_section_title
;
 Di-μ-oxido-bis[(1,4,8,11-tetraazacyclotetradecane-κ⁴N,N',N'',N''')dimanganese(III,IV)]
 bis(tetraphenylborate) chloride acetonitrile disolvate
;
_journal_coeditor_code           HG5039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m824
_journal_page_last               m825
_journal_paper_doi               10.1107/S1600536811019829
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn2 O2 (C10 H24 N4)2] (C24 H20 B)2 Cl, 2C2 H3 N'
_chemical_formula_moiety
'C20 H48 Mn2 N8 O2 3+, 2(C24 H20 B -), Cl -, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H94 B2 Cl Mn2 N10 O2'
_chemical_formula_weight         1298.52
_chemical_name_systematic
;
Di-μ-oxido-bis[(1,4,8,11-tetraazacyclotetradecane-
κ⁴N,N',N'',N''')dimanganese(III,IV)]
bis(tetraphenylborate) chloride acetonitrile disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.136(3)
_cell_angle_beta                 97.697(3)
_cell_angle_gamma                107.627(3)
_cell_formula_units_Z            1
_cell_length_a                   11.437(2)
_cell_length_b                   11.713(2)
_cell_length_c                   13.967(3)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.76
_cell_volume                     1684.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17931
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.3759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4083
_reflns_number_total             6092
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg5039.cif
_cod_data_source_block           I
_cod_database_code               2230686
_cod_database_fobs_code          2230686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.5000 0.5000 0.5000 0.0774(7) Uani d S 1 2 . .
Mn Mn1 0.11925(5) 0.50038(5) 0.50106(5) 0.0434(2) Uani d U 1 1 . .
O O1 -0.0251(3) 0.4058(2) 0.5257(2) 0.0480(8) Uani d U 1 1 . .
N N1 0.2187(3) 0.6175(4) 0.6555(4) 0.0738(14) Uani d U 1 1 . .
H H1 0.1742 0.6709 0.6738 0.089 Uiso calc R 1 1 . .
N N2 0.2773(3) 0.6205(3) 0.4709(3) 0.0509(10) Uani d U 1 1 . .
H H2 0.3380 0.5826 0.4695 0.061 Uiso calc R 1 1 . .
N N3 0.0891(3) 0.3830(3) 0.3463(2) 0.0357(7) Uani d U 1 1 . .
H H3 0.0049 0.3316 0.3296 0.043 Uiso calc R 1 1 . .
N N4 0.2090(3) 0.3743(3) 0.5289(3) 0.0579(11) Uani d U 1 1 . .
H H4 0.2942 0.4107 0.5312 0.069 Uiso calc R 1 1 . .
C C1 0.3437(4) 0.7009(5) 0.6530(4) 0.0686(15) Uani d U 1 1 . .
H H1B 0.4048 0.6565 0.6528 0.082 Uiso calc R 1 1 . .
H H1C 0.3751 0.7765 0.7130 0.082 Uiso calc R 1 1 . .
C C2 0.3272(5) 0.7373(4) 0.5578(4) 0.0658(15) Uani d U 1 1 . .
H H2A 0.2677 0.7837 0.5590 0.079 Uiso calc R 1 1 . .
H H2B 0.4090 0.7923 0.5518 0.079 Uiso calc R 1 1 . .
C C3 0.2571(4) 0.6510(4) 0.3745(3) 0.0479(11) Uani d U 1 1 . .
H H3A 0.3327 0.7201 0.3744 0.058 Uiso calc R 1 1 . .
H H3B 0.1850 0.6811 0.3705 0.058 Uiso calc R 1 1 . .
C C4 0.2318(4) 0.5416(4) 0.2834(4) 0.0547(12) Uani d U 1 1 . .
H H4A 0.2972 0.5034 0.2925 0.066 Uiso calc R 1 1 . .
H H4B 0.2384 0.5720 0.2234 0.066 Uiso calc R 1 1 . .
C C5 0.1037(4) 0.4420(4) 0.2635(3) 0.0538(12) Uani d U 1 1 . .
H H5A 0.0381 0.4802 0.2554 0.065 Uiso calc R 1 1 . .
H H5B 0.0903 0.3760 0.1991 0.065 Uiso calc R 1 1 . .
C C6 0.1589(4) 0.2975(4) 0.3453(4) 0.0594(13) Uani d U 1 1 . .
H H6A 0.2471 0.3397 0.3428 0.071 Uiso calc R 1 1 . .
H H6B 0.1202 0.2226 0.2849 0.071 Uiso calc R 1 1 . .
C C7 0.1555(4) 0.2593(4) 0.4390(4) 0.0676(15) Uani d U 1 1 . .
H H7A 0.2054 0.2038 0.4417 0.081 Uiso calc R 1 1 . .
H H7B 0.0676 0.2123 0.4393 0.081 Uiso calc R 1 1 . .
C C8 0.1982(4) 0.3418(5) 0.6219(4) 0.0695(16) Uani d U 1 1 . .
H H8A 0.2278 0.2704 0.6209 0.083 Uiso calc R 1 1 . .
H H8B 0.1086 0.3145 0.6256 0.083 Uiso calc R 1 1 . .
C C9 0.2735(5) 0.4502(5) 0.7142(4) 0.0677(15) Uani d U 1 1 . .
H H9A 0.3608 0.4829 0.7057 0.081 Uiso calc R 1 1 . .
H H9B 0.2770 0.4181 0.7735 0.081 Uiso calc R 1 1 . .
C C10 0.2253(6) 0.5587(6) 0.7381(6) 0.098(2) Uani d U 1 1 . .
H H10A 0.1403 0.5281 0.7515 0.117 Uiso calc R 1 1 . .
H H10B 0.2812 0.6235 0.8006 0.117 Uiso calc R 1 1 . .
B B1 0.2591(4) -0.1045(4) 0.1854(3) 0.0326(9) Uani d . 1 1 . .
C C11 0.3193(5) 0.0254(4) 0.1481(3) 0.0315(16) Uani d PGU 0.542(4) 1 A 1
C C12 0.3289(5) 0.1438(5) 0.2064(3) 0.0257(15) Uani d PGU 0.542(4) 1 A 1
H H12 0.3015 0.1535 0.2682 0.031 Uiso calc PR 0.542(4) 1 A 1
C C13 0.3786(5) 0.2481(4) 0.1743(4) 0.0308(17) Uani d PGU 0.542(4) 1 A 1
H H13 0.3852 0.3291 0.2141 0.037 Uiso calc PR 0.542(4) 1 A 1
C C14 0.4187(5) 0.2339(4) 0.0838(4) 0.0334(15) Uani d PGU 0.542(4) 1 A 1
H H14 0.4527 0.3051 0.0618 0.040 Uiso calc PR 0.542(4) 1 A 1
C C15 0.4090(4) 0.1154(4) 0.0255(3) 0.0401(16) Uani d PGU 0.542(4) 1 A 1
H H15 0.4364 0.1057 -0.0363 0.048 Uiso calc PR 0.542(4) 1 A 1
C C16 0.3593(5) 0.0112(3) 0.0577(3) 0.0356(15) Uani d PGU 0.542(4) 1 A 1
H H16 0.3527 -0.0698 0.0178 0.043 Uiso calc PR 0.542(4) 1 A 1
C C11B 0.3432(5) 0.0282(5) 0.1656(4) 0.0263(17) Uani d PGU 0.458(4) 1 A 2
C C12B 0.2979(5) 0.1267(7) 0.1898(5) 0.0306(19) Uani d PGU 0.458(4) 1 A 2
H H12B 0.2276 0.1178 0.2203 0.037 Uiso calc PR 0.458(4) 1 A 2
C C13B 0.3555(6) 0.2381(5) 0.1693(5) 0.0330(19) Uani d PGU 0.458(4) 1 A 2
H H13B 0.3245 0.3054 0.1858 0.040 Uiso calc PR 0.458(4) 1 A 2
C C14B 0.4583(5) 0.2511(4) 0.1246(4) 0.0325(18) Uani d PGU 0.458(4) 1 A 2
H H14B 0.4977 0.3273 0.1106 0.039 Uiso calc PR 0.458(4) 1 A 2
C C15B 0.5037(5) 0.1527(5) 0.1004(4) 0.0371(17) Uani d PGU 0.458(4) 1 A 2
H H15B 0.5740 0.1615 0.0698 0.045 Uiso calc PR 0.458(4) 1 A 2
C C16B 0.4461(5) 0.0412(4) 0.1209(4) 0.0309(16) Uani d PGU 0.458(4) 1 A 2
H H16B 0.4771 -0.0261 0.1043 0.037 Uiso calc PR 0.458(4) 1 A 2
C C17 0.3410(3) -0.1988(3) 0.1658(3) 0.0321(8) Uani d . 1 1 A .
C C18 0.4455(4) -0.1898(4) 0.2359(3) 0.0385(9) Uani d . 1 1 . .
H H18 0.4718 -0.1249 0.2987 0.046 Uiso calc R 1 1 A .
C C19 0.5126(4) -0.2704(4) 0.2186(3) 0.0434(10) Uani d . 1 1 A .
H H19 0.5823 -0.2602 0.2694 0.052 Uiso calc R 1 1 . .
C C20 0.4795(4) -0.3655(4) 0.1283(3) 0.0413(9) Uani d . 1 1 . .
H H20 0.5247 -0.4216 0.1163 0.050 Uiso calc R 1 1 A .
C C21 0.3785(4) -0.3764(3) 0.0563(3) 0.0387(9) Uani d . 1 1 A .
H H21 0.3543 -0.4401 -0.0071 0.046 Uiso calc R 1 1 . .
C C22 0.3121(3) -0.2956(3) 0.0752(3) 0.0350(9) Uani d . 1 1 . .
H H22 0.2427 -0.3065 0.0238 0.042 Uiso calc R 1 1 A .
C C23 0.1172(3) -0.1789(3) 0.1131(3) 0.0338(8) Uani d . 1 1 A .
C C24 0.0576(4) -0.1332(4) 0.0454(3) 0.0405(9) Uani d . 1 1 . .
H H24 0.1015 -0.0532 0.0393 0.049 Uiso calc R 1 1 A .
C C25 -0.0642(4) -0.2001(4) -0.0140(3) 0.0444(10) Uani d . 1 1 A .
H H25 -0.1010 -0.1655 -0.0595 0.053 Uiso calc R 1 1 . .
C C26 -0.1310(4) -0.3161(4) -0.0067(3) 0.0428(10) Uani d . 1 1 . .
H H26 -0.2145 -0.3611 -0.0458 0.051 Uiso calc R 1 1 A .
C C27 -0.0750(4) -0.3662(4) 0.0581(3) 0.0403(9) Uani d . 1 1 A .
H H27 -0.1190 -0.4469 0.0626 0.048 Uiso calc R 1 1 . .
C C28 0.0459(3) -0.2981(3) 0.1165(3) 0.0357(9) Uani d . 1 1 . .
H H28 0.0822 -0.3340 0.1611 0.043 Uiso calc R 1 1 A .
C C29 0.2486(3) -0.0639(3) 0.3049(3) 0.0291(8) Uani d . 1 1 A .
C C30 0.1384(3) -0.0995(3) 0.3392(3) 0.0341(8) Uani d . 1 1 . .
H H30 0.0621 -0.1500 0.2908 0.041 Uiso calc R 1 1 A .
C C31 0.1344(4) -0.0647(3) 0.4414(3) 0.0393(9) Uani d . 1 1 A .
H H31 0.0564 -0.0909 0.4608 0.047 Uiso calc R 1 1 . .
C C32 0.2429(4) 0.0075(3) 0.5140(3) 0.0380(9) Uani d . 1 1 . .
H H32 0.2413 0.0289 0.5838 0.046 Uiso calc R 1 1 A .
C C33 0.3534(4) 0.0479(3) 0.4835(3) 0.0373(9) Uani d . 1 1 A .
H H33 0.4290 0.0997 0.5323 0.045 Uiso calc R 1 1 . .
C C34 0.3548(3) 0.0130(3) 0.3813(3) 0.0353(9) Uani d . 1 1 . .
H H34 0.4325 0.0432 0.3624 0.042 Uiso calc R 1 1 A .
N N5 0.1329(9) 0.8609(9) 0.7468(7) 0.053(2) Uiso d P 0.50 1 B 1
C C35 0.1548(8) 0.9672(8) 0.7751(6) 0.0402(18) Uiso d P 0.50 1 B 1
C C36 0.1803(8) 1.0976(8) 0.8123(7) 0.050(2) Uiso d P 0.50 1 B 1
H H36A 0.1058 1.1123 0.8322 0.076 Uiso calc PR 0.50 1 B 1
H H36B 0.2014 1.1365 0.7593 0.076 Uiso calc PR 0.50 1 B 1
H H36C 0.2514 1.1346 0.8713 0.076 Uiso calc PR 0.50 1 B 1
N N5B 0.1679(8) 0.8389(8) 0.7379(6) 0.047(2) Uiso d P 0.50 1 C 2
C C35B 0.2034(8) 0.9323(8) 0.7992(6) 0.0432(19) Uiso d P 0.50 1 C 2
C C36B 0.2519(9) 1.0513(9) 0.8797(7) 0.059(2) Uiso d P 0.50 1 C 2
H H36D 0.2796 1.0372 0.9440 0.088 Uiso calc PR 0.50 1 C 2
H H36E 0.1856 1.0877 0.8854 0.088 Uiso calc PR 0.50 1 C 2
H H36F 0.3234 1.1091 0.8641 0.088 Uiso calc PR 0.50 1 C 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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 O1 . 2_566 83.18(11) ?
O1 Mn1 N1 . . 100.05(14) ?
O1 Mn1 N2 . . 174.88(13) ?
O1 Mn1 N3 . . 95.63(12) ?
O1 Mn1 N4 . . 90.76(13) ?
O1 Mn1 N1 2_566 . 97.81(13) ?
O1 Mn1 N2 2_566 . 91.73(13) ?
O1 Mn1 N3 2_566 . 97.79(12) ?
O1 Mn1 N4 2_566 . 173.47(12) ?
N1 Mn1 N2 . . 80.14(14) ?
N1 Mn1 N3 . . 159.04(14) ?
N1 Mn1 N4 . . 85.59(15) ?
N2 Mn1 N3 . . 85.49(13) ?
N2 Mn1 N4 . . 94.35(14) ?
N3 Mn1 N4 . . 80.34(14) ?
Mn1 O1 Mn1 . 2_566 96.82(11) ?
C1 N1 C10 . . 112.3(4) ?
C1 N1 Mn1 . . 108.9(3) ?
C10 N1 Mn1 . . 119.8(4) ?
C1 N1 H1 . . 104.8 ?
C10 N1 H1 . . 104.8 ?
Mn1 N1 H1 . . 104.8 ?
C3 N2 C2 . . 110.2(3) ?
C3 N2 Mn1 . . 116.2(2) ?
C2 N2 Mn1 . . 107.2(3) ?
C3 N2 H2 . . 107.7 ?
C2 N2 H2 . . 107.7 ?
Mn1 N2 H2 . . 107.7 ?
C6 N3 C5 . . 112.2(3) ?
C6 N3 Mn1 . . 109.4(3) ?
C5 N3 Mn1 . . 119.7(2) ?
C6 N3 H3 . . 104.7 ?
C5 N3 H3 . . 104.7 ?
Mn1 N3 H3 . . 104.7 ?
C8 N4 C7 . . 110.7(4) ?
C8 N4 Mn1 . . 115.8(3) ?
C7 N4 Mn1 . . 106.5(2) ?
C8 N4 H4 . . 107.8 ?
C7 N4 H4 . . 107.8 ?
Mn1 N4 H4 . . 107.8 ?
N1 C1 C2 . . 106.8(4) ?
N1 C1 H1B . . 110.4 ?
C2 C1 H1B . . 110.4 ?
N1 C1 H1C . . 110.4 ?
C2 C1 H1C . . 110.4 ?
H1B C1 H1C . . 108.6 ?
N2 C2 C1 . . 107.9(4) ?
N2 C2 H2A . . 110.1 ?
C1 C2 H2A . . 110.1 ?
N2 C2 H2B . . 110.1 ?
C1 C2 H2B . . 110.1 ?
H2A C2 H2B . . 108.4 ?
N2 C3 C4 . . 113.0(3) ?
N2 C3 H3A . . 109.0 ?
C4 C3 H3A . . 109.0 ?
N2 C3 H3B . . 109.0 ?
C4 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
C3 C4 C5 . . 113.3(4) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
N3 C5 C4 . . 112.7(4) ?
N3 C5 H5A . . 109.1 ?
C4 C5 H5A . . 109.1 ?
N3 C5 H5B . . 109.1 ?
C4 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
N3 C6 C7 . . 108.2(4) ?
N3 C6 H6A . . 110.1 ?
C7 C6 H6A . . 110.1 ?
N3 C6 H6B . . 110.1 ?
C7 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
C6 C7 N4 . . 109.0(3) ?
C6 C7 H7A . . 109.9 ?
N4 C7 H7A . . 109.9 ?
C6 C7 H7B . . 109.9 ?
N4 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
N4 C8 C9 . . 112.1(4) ?
N4 C8 H8A . . 109.2 ?
C9 C8 H8A . . 109.2 ?
N4 C8 H8B . . 109.2 ?
C9 C8 H8B . . 109.2 ?
H8A C8 H8B . . 107.9 ?
C8 C9 C10 . . 116.1(5) ?
C8 C9 H9A . . 108.3 ?
C10 C9 H9A . . 108.3 ?
C8 C9 H9B . . 108.3 ?
C10 C9 H9B . . 108.3 ?
H9A C9 H9B . . 107.4 ?
N1 C10 C9 . . 113.5(5) ?
N1 C10 H10A . . 108.9 ?
C9 C10 H10A . . 108.9 ?
N1 C10 H10B . . 108.9 ?
C9 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.7 ?
C23 B1 C17 . . 108.1(3) ?
C23 B1 C29 . . 109.1(3) ?
C17 B1 C29 . . 111.6(3) ?
C23 B1 C11B . . 116.5(4) ?
C17 B1 C11B . . 106.0(4) ?
C29 B1 C11B . . 105.6(3) ?
C23 B1 C11 . . 105.4(3) ?
C17 B1 C11 . . 111.8(3) ?
C29 B1 C11 . . 110.7(3) ?
C12 C11 C16 . . 120.0 ?
C12 C11 B1 . . 121.2(3) ?
C16 C11 B1 . . 118.8(3) ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C15 C16 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C12B C11B C16B . . 120.0 ?
C12B C11B B1 . . 115.4(4) ?
C16B C11B B1 . . 124.5(4) ?
C13B C12B C11B . . 120.0 ?
C13B C12B H12B . . 120.0 ?
C11B C12B H12B . . 120.0 ?
C12B C13B C14B . . 120.0 ?
C12B C13B H13B . . 120.0 ?
C14B C13B H13B . . 120.0 ?
C15B C14B C13B . . 120.0 ?
C15B C14B H14B . . 120.0 ?
C13B C14B H14B . . 120.0 ?
C14B C15B C16B . . 120.0 ?
C14B C15B H15B . . 120.0 ?
C16B C15B H15B . . 120.0 ?
C15B C16B C11B . . 120.0 ?
C15B C16B H16B . . 120.0 ?
C11B C16B H16B . . 120.0 ?
C18 C17 C22 . . 113.6(3) ?
C18 C17 B1 . . 124.2(3) ?
C22 C17 B1 . . 122.2(3) ?
C19 C18 C17 . . 123.4(4) ?
C19 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
C20 C19 C18 . . 120.8(4) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C21 C20 C19 . . 117.7(4) ?
C21 C20 H20 . . 121.1 ?
C19 C20 H20 . . 121.1 ?
C20 C21 C22 . . 120.7(4) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C21 C22 C17 . . 123.8(3) ?
C21 C22 H22 . . 118.1 ?
C17 C22 H22 . . 118.1 ?
C24 C23 C28 . . 114.8(3) ?
C24 C23 B1 . . 125.1(3) ?
C28 C23 B1 . . 120.2(3) ?
C23 C24 C25 . . 122.8(4) ?
C23 C24 H24 . . 118.6 ?
C25 C24 H24 . . 118.6 ?
C26 C25 C24 . . 120.1(4) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C27 . . 119.2(4) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
C26 C27 C28 . . 119.8(4) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C27 C28 C23 . . 123.4(4) ?
C27 C28 H28 . . 118.3 ?
C23 C28 H28 . . 118.3 ?
C30 C29 C34 . . 114.1(3) ?
C30 C29 B1 . . 125.2(3) ?
C34 C29 B1 . . 120.7(3) ?
C29 C30 C31 . . 123.2(3) ?
C29 C30 H30 . . 118.4 ?
C31 C30 H30 . . 118.4 ?
C32 C31 C30 . . 120.2(4) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C33 C32 C31 . . 118.7(4) ?
C33 C32 H32 . . 120.7 ?
C31 C32 H32 . . 120.7 ?
C32 C33 C34 . . 120.0(4) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C33 C34 C29 . . 123.7(4) ?
C33 C34 H34 . . 118.1 ?
C29 C34 H34 . . 118.1 ?
N5 C35 C36 . . 178.4(10) ?
N5B C35B C36B . . 178.2(11) ?
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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 1.817(3) y
Mn1 O1 2_566 1.821(3) y
Mn1 N1 . 2.187(5) y
Mn1 N2 . 2.092(3) y
Mn1 N3 . 2.178(3) y
Mn1 N4 . 2.116(3) y
Mn1 Mn1 2_566 2.7211(13) ?
N1 C1 . 1.478(6) ?
N1 C10 . 1.485(7) ?
N1 H1 . 0.9300 ?
N2 C3 . 1.482(5) ?
N2 C2 . 1.484(6) ?
N2 H2 . 0.9300 ?
N3 C6 . 1.456(5) ?
N3 C5 . 1.488(5) ?
N3 H3 . 0.9300 ?
N4 C8 . 1.450(6) ?
N4 C7 . 1.495(6) ?
N4 H4 . 0.9300 ?
C1 C2 . 1.497(6) ?
C1 H1B . 0.9900 ?
C1 H1C . 0.9900 ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.492(6) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.511(6) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.484(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.503(7) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.516(7) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
B1 C23 . 1.639(5) ?
B1 C17 . 1.649(5) ?
B1 C29 . 1.651(5) ?
B1 C11B . 1.672(6) ?
B1 C11 . 1.705(6) ?
C11 C12 . 1.3900 ?
C11 C16 . 1.3900 ?
C12 C13 . 1.3900 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C11B C12B . 1.3900 ?
C11B C16B . 1.3900 ?
C12B C13B . 1.3900 ?
C12B H12B . 0.9500 ?
C13B C14B . 1.3900 ?
C13B H13B . 0.9500 ?
C14B C15B . 1.3900 ?
C14B H14B . 0.9500 ?
C15B C16B . 1.3900 ?
C15B H15B . 0.9500 ?
C16B H16B . 0.9500 ?
C17 C18 . 1.399(5) ?
C17 C22 . 1.399(5) ?
C18 C19 . 1.385(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.380(6) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.379(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.382(5) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(5) ?
C23 C28 . 1.404(5) ?
C24 C25 . 1.398(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.379(6) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.379(5) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.387(5) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 C30 . 1.391(5) ?
C29 C34 . 1.395(5) ?
C30 C31 . 1.396(5) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.375(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.372(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.389(5) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
N5 C35 . 1.146(11) ?
C35 C36 . 1.411(11) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
N5B C35B . 1.129(11) ?
C35B C36B . 1.454(12) ?
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_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 N5 . 0.93 2.42 3.313(11) 160
N1 H1 N5B . 0.93 1.98 2.832(10) 151
N2 H2 Cl1 . 0.93 2.37 3.289(4) 169
N3 H3 N5 2_566 0.93 2.22 3.034(9) 146
N3 H3 N5B 2_566 0.93 2.23 3.120(9) 160
N4 H4 Cl1 . 0.93 2.42 3.330(4) 168
