#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312515.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_4312515
loop_
_publ_author_name
'Magdalena M. Makowska-Grzyska'
'Ewa Szajna'
'Crystal Shipley'
'Atta M. Arif'
'Michael H. Mitchell'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 First Row Divalent Transition Metal Complexes of Aryl-Appended
 Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures,
 Electrochemistry, and Hydroxamate Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7472
_journal_page_last               7488
_journal_paper_doi               10.1021/ic034810y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C35 H46 Cl2 Mn N4 O13'
_chemical_formula_weight         856.60
_chemical_name_systematic
;
 ?
;
_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                96.8521(8)
_cell_angle_beta                 107.5620(9)
_cell_angle_gamma                110.3167(13)
_cell_formula_units_Z            2
_cell_length_a                   10.8211(2)
_cell_length_b                   14.0027(3)
_cell_length_c                   15.1617(4)
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1988.48(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13924
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.073
_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     622
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+2.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                7038
_reflns_number_total             8886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034810ysi20030712_122956_02.cif
_cod_data_source_block           usu053(1B(2CH3OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53825(4) 0.75651(3) 0.30587(3) 0.02221(12) Uani 1 1 d . . .
Cl1 Cl 0.75053(8) 0.29750(6) 0.32147(5) 0.03600(18) Uani 1 1 d . . .
Cl2 Cl 0.84565(8) 0.09273(6) 0.74320(5) 0.03751(18) Uani 1 1 d . . .
O1 O 0.4994(2) 0.90076(15) 0.31000(15) 0.0308(4) Uani 1 1 d . . .
O2 O 0.6282(2) 0.7954(2) 0.20067(15) 0.0377(5) Uani 1 1 d . . .
O3 O 0.5389(2) 0.60138(16) 0.27987(14) 0.0292(4) Uani 1 1 d . . .
O4 O 0.7749(4) 0.2429(3) 0.2466(2) 0.0763(9) Uani 1 1 d . . .
O5 O 0.8150(3) 0.2749(2) 0.40823(17) 0.0488(6) Uani 1 1 d . . .
O6 O 0.8130(3) 0.4084(2) 0.3306(2) 0.0600(7) Uani 1 1 d . . .
O7 O 0.6020(3) 0.2637(2) 0.3021(2) 0.0655(8) Uani 1 1 d . . .
O8 O 0.7721(3) 0.07556(19) 0.64258(16) 0.0459(5) Uani 1 1 d . . .
O9 O 0.8307(4) -0.0076(3) 0.7637(2) 0.0825(11) Uani 1 1 d . . .
O10 O 0.9882(3) 0.1600(3) 0.7697(2) 0.0905(12) Uani 1 1 d . . .
O11 O 0.7796(2) 0.13857(19) 0.79479(16) 0.0434(5) Uani 1 1 d . . .
N1 N 0.7574(2) 0.83168(18) 0.42003(16) 0.0271(5) Uani 1 1 d . . .
N2 N 0.5049(2) 0.74398(16) 0.45124(14) 0.0219(4) Uani 1 1 d . . .
N3 N 0.3014(2) 0.67680(16) 0.26622(14) 0.0211(4) Uani 1 1 d . . .
N4 N 0.3570(2) 0.49313(17) 0.35854(15) 0.0238(4) Uani 1 1 d . . .
C1 C 0.8773(3) 0.8401(2) 0.4058(2) 0.0310(6) Uani 1 1 d . . .
C2 C 1.0030(3) 0.8620(2) 0.4798(2) 0.0340(6) Uani 1 1 d . . .
C3 C 1.0059(3) 0.8767(2) 0.5721(2) 0.0341(6) Uani 1 1 d . . .
C4 C 0.8842(3) 0.8707(2) 0.5886(2) 0.0294(6) Uani 1 1 d . . .
C5 C 0.7616(3) 0.84789(19) 0.51053(18) 0.0240(5) Uani 1 1 d . . .
C6 C 0.6240(3) 0.8398(2) 0.52053(19) 0.0243(5) Uani 1 1 d . . .
C7 C 0.3670(3) 0.7515(2) 0.43594(18) 0.0233(5) Uani 1 1 d . . .
C8 C 0.2573(3) 0.6806(2) 0.34062(17) 0.0221(5) Uani 1 1 d . . .
C9 C 0.1187(3) 0.6241(2) 0.3307(2) 0.0291(6) Uani 1 1 d . . .
C10 C 0.0225(3) 0.5590(3) 0.2426(2) 0.0351(7) Uani 1 1 d . . .
C11 C 0.0672(3) 0.5538(2) 0.1660(2) 0.0323(6) Uani 1 1 d . . .
C12 C 0.2068(3) 0.6147(2) 0.17965(18) 0.0238(5) Uani 1 1 d . . .
C13 C 0.2544(3) 0.6147(2) 0.09723(18) 0.0244(5) Uani 1 1 d . . .
C14 C 0.2823(3) 0.7025(2) 0.0600(2) 0.0335(6) Uani 1 1 d . . .
C15 C 0.3139(4) 0.7001(3) -0.0226(2) 0.0399(7) Uani 1 1 d . . .
C16 C 0.3212(3) 0.6113(3) -0.0664(2) 0.0373(7) Uani 1 1 d . . .
C17 C 0.2971(3) 0.5247(3) -0.0289(2) 0.0384(7) Uani 1 1 d . . .
C18 C 0.2621(3) 0.5256(2) 0.0523(2) 0.0329(6) Uani 1 1 d . . .
C19 C 0.5134(3) 0.6516(2) 0.48922(19) 0.0251(5) Uani 1 1 d . . .
C20 C 0.3814(3) 0.5511(2) 0.44458(18) 0.0238(5) Uani 1 1 d . . .
C21 C 0.2889(3) 0.5217(2) 0.4925(2) 0.0286(6) Uani 1 1 d . . .
C22 C 0.1645(3) 0.4321(2) 0.4493(2) 0.0333(6) Uani 1 1 d . . .
C23 C 0.1364(3) 0.3739(2) 0.3604(2) 0.0314(6) Uani 1 1 d . . .
C24 C 0.2356(3) 0.4056(2) 0.31653(19) 0.0258(5) Uani 1 1 d . . .
C25 C 0.2103(3) 0.3434(2) 0.2217(2) 0.0284(6) Uani 1 1 d . . .
C26 C 0.3205(3) 0.3262(2) 0.2030(2) 0.0342(6) Uani 1 1 d . . .
C27 C 0.2954(4) 0.2674(3) 0.1139(2) 0.0437(8) Uani 1 1 d . . .
C28 C 0.1619(4) 0.2258(3) 0.0433(3) 0.0465(8) Uani 1 1 d . . .
C29 C 0.0520(4) 0.2424(3) 0.0613(2) 0.0433(8) Uani 1 1 d . . .
C30 C 0.0754(3) 0.3004(2) 0.1506(2) 0.0349(6) Uani 1 1 d . . .
C31 C 0.5838(4) 1.0105(2) 0.3518(3) 0.0471(8) Uani 1 1 d . . .
H31A H 0.6734 1.0201 0.4008 0.071 Uiso 1 1 calc R . .
H31B H 0.5326 1.0414 0.3811 0.071 Uiso 1 1 calc R . .
H31C H 0.6034 1.0454 0.3022 0.071 Uiso 1 1 calc R . .
C32 C 0.6466(3) 0.7323(3) 0.1287(2) 0.0445(8) Uani 1 1 d . . .
H32A H 0.7442 0.7376 0.1512 0.067 Uiso 1 1 calc R . .
H32B H 0.6275 0.7573 0.0704 0.067 Uiso 1 1 calc R . .
H32C H 0.5808 0.6589 0.1151 0.067 Uiso 1 1 calc R . .
C33 C 0.6487(4) 0.5678(3) 0.2810(3) 0.0497(9) Uani 1 1 d . . .
H33A H 0.7225 0.6217 0.2679 0.075 Uiso 1 1 calc R . .
H33B H 0.6098 0.5018 0.2320 0.075 Uiso 1 1 calc R . .
H33C H 0.6896 0.5566 0.3440 0.075 Uiso 1 1 calc R . .
O12 O 0.5255(9) 0.0825(5) 0.1124(6) 0.201(4) Uani 1 1 d . . .
H12 H 0.5619 0.1320 0.1618 0.302 Uiso 1 1 calc R . .
C34 C 0.3877(7) 0.0298(5) 0.0957(5) 0.1034(19) Uani 1 1 d . . .
H34A H 0.3691 0.0471 0.1536 0.155 Uiso 1 1 calc R . .
H34B H 0.3626 -0.0460 0.0777 0.155 Uiso 1 1 calc R . .
H34C H 0.3307 0.0498 0.0437 0.155 Uiso 1 1 calc R . .
O13 O 0.7081(5) 0.9804(3) 0.1682(4) 0.1260(19) Uani 1 1 d . . .
C35 C 0.8399(5) 1.0327(4) 0.1603(3) 0.0672(11) Uani 1 1 d . . .
H35A H 0.8785 1.1075 0.1922 0.101 Uiso 1 1 calc R . .
H35B H 0.8273 1.0247 0.0927 0.101 Uiso 1 1 calc R . .
H35C H 0.9056 1.0021 0.1906 0.101 Uiso 1 1 calc R . .
H13 H 0.602(5) 0.990(4) 0.146(3) 0.085(15) Uiso 1 1 d . . .
H3A H 0.487(4) 0.566(3) 0.303(3) 0.043(10) Uiso 1 1 d . . .
H1A H 0.417(5) 0.897(4) 0.280(3) 0.074(14) Uiso 1 1 d . . .
H2A H 0.630(4) 0.848(3) 0.192(3) 0.036(10) Uiso 1 1 d . . .
H1 H 0.871(3) 0.830(3) 0.346(2) 0.036(9) Uiso 1 1 d . . .
H2 H 1.082(4) 0.864(3) 0.462(2) 0.036(8) Uiso 1 1 d . . .
H3 H 1.090(4) 0.889(3) 0.625(2) 0.036(8) Uiso 1 1 d . . .
H4 H 0.879(3) 0.882(2) 0.650(2) 0.023(7) Uiso 1 1 d . . .
H6A H 0.608(3) 0.897(2) 0.506(2) 0.027(7) Uiso 1 1 d . . .
H6B H 0.632(3) 0.843(2) 0.585(2) 0.021(7) Uiso 1 1 d . . .
H7A H 0.381(3) 0.824(2) 0.434(2) 0.025(7) Uiso 1 1 d . . .
H7B H 0.334(3) 0.735(2) 0.486(2) 0.024(7) Uiso 1 1 d . . .
H9 H 0.099(3) 0.625(3) 0.383(2) 0.034(8) Uiso 1 1 d . . .
H10 H -0.077(4) 0.510(3) 0.234(2) 0.043(9) Uiso 1 1 d . . .
H11 H 0.004(3) 0.506(2) 0.101(2) 0.032(8) Uiso 1 1 d . . .
H14 H 0.271(4) 0.764(3) 0.088(2) 0.045(9) Uiso 1 1 d . . .
H15 H 0.335(4) 0.763(3) -0.046(3) 0.055(11) Uiso 1 1 d . . .
H16 H 0.342(3) 0.610(3) -0.122(2) 0.038(9) Uiso 1 1 d . . .
H17 H 0.306(4) 0.461(3) -0.060(3) 0.059(11) Uiso 1 1 d . . .
H18 H 0.246(4) 0.469(3) 0.079(3) 0.055(11) Uiso 1 1 d . . .
H19A H 0.597(3) 0.641(2) 0.484(2) 0.028(8) Uiso 1 1 d . . .
H19B H 0.535(3) 0.670(3) 0.559(2) 0.036(8) Uiso 1 1 d . . .
H21 H 0.312(3) 0.561(2) 0.554(2) 0.031(8) Uiso 1 1 d . . .
H22 H 0.105(4) 0.414(3) 0.482(2) 0.042(9) Uiso 1 1 d . . .
H23 H 0.054(4) 0.309(3) 0.329(2) 0.038(9) Uiso 1 1 d . . .
H26 H 0.411(4) 0.356(3) 0.253(3) 0.042(9) Uiso 1 1 d . . .
H27 H 0.370(4) 0.258(3) 0.104(3) 0.047(10) Uiso 1 1 d . . .
H28 H 0.148(4) 0.189(3) -0.011(3) 0.061(12) Uiso 1 1 d . . .
H29 H -0.037(4) 0.218(3) 0.014(3) 0.045(10) Uiso 1 1 d . . .
H30 H -0.007(4) 0.310(3) 0.164(3) 0.048(10) Uiso 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'
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'
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'
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
O2 Mn1 O3 91.01(9) . . ?
O2 Mn1 O1 88.22(9) . . ?
O3 Mn1 O1 169.35(8) . . ?
O2 Mn1 N1 89.56(8) . . ?
O3 Mn1 N1 94.57(8) . . ?
O1 Mn1 N1 96.05(8) . . ?
O2 Mn1 N3 121.38(8) . . ?
O3 Mn1 N3 87.65(7) . . ?
O1 Mn1 N3 83.69(7) . . ?
N1 Mn1 N3 148.97(8) . . ?
O2 Mn1 N2 163.82(8) . . ?
O3 Mn1 N2 92.78(7) . . ?
O1 Mn1 N2 90.89(7) . . ?
N1 Mn1 N2 74.47(7) . . ?
N3 Mn1 N2 74.51(7) . . ?
O5 Cl1 O7 108.88(17) . . ?
O5 Cl1 O6 109.40(17) . . ?
O7 Cl1 O6 109.84(17) . . ?
O5 Cl1 O4 108.38(17) . . ?
O7 Cl1 O4 110.8(2) . . ?
O6 Cl1 O4 109.49(18) . . ?
O10 Cl2 O8 110.05(18) . . ?
O10 Cl2 O11 110.07(18) . . ?
O8 Cl2 O11 108.68(14) . . ?
O10 Cl2 O9 111.4(2) . . ?
O8 Cl2 O9 108.47(18) . . ?
O11 Cl2 O9 108.11(16) . . ?
C31 O1 Mn1 135.53(19) . . ?
C31 O1 H1A 105(3) . . ?
Mn1 O1 H1A 120(3) . . ?
C32 O2 Mn1 131.9(2) . . ?
C32 O2 H2A 114(3) . . ?
Mn1 O2 H2A 111(3) . . ?
C33 O3 Mn1 131.8(2) . . ?
C33 O3 H3A 112(3) . . ?
Mn1 O3 H3A 107(3) . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Mn1 124.88(19) . . ?
C5 N1 Mn1 115.19(16) . . ?
C7 N2 C6 111.01(19) . . ?
C7 N2 C19 112.8(2) . . ?
C6 N2 C19 107.2(2) . . ?
C7 N2 Mn1 104.35(14) . . ?
C6 N2 Mn1 103.01(15) . . ?
C19 N2 Mn1 118.09(15) . . ?
C12 N3 C8 118.7(2) . . ?
C12 N3 Mn1 125.57(16) . . ?
C8 N3 Mn1 114.92(16) . . ?
C20 N4 C24 118.5(2) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 116(2) . . ?
C2 C1 H1 121(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 125(2) . . ?
C1 C2 H2 117(2) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 121(2) . . ?
C4 C3 H3 119.0(19) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 124.4(18) . . ?
C5 C4 H4 117.1(18) . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 122.7(2) . . ?
N2 C6 C5 109.9(2) . . ?
N2 C6 H6A 107.9(19) . . ?
C5 C6 H6A 108.4(19) . . ?
N2 C6 H6B 114.0(17) . . ?
C5 C6 H6B 109.8(17) . . ?
H6A C6 H6B 106(3) . . ?
N2 C7 C8 110.52(19) . . ?
N2 C7 H7A 107.5(17) . . ?
C8 C7 H7A 107.3(17) . . ?
N2 C7 H7B 112.0(17) . . ?
C8 C7 H7B 110.1(18) . . ?
H7A C7 H7B 109(2) . . ?
N3 C8 C9 122.2(2) . . ?
N3 C8 C7 116.7(2) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 117(2) . . ?
C10 C9 H9 123(2) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 122(2) . . ?
C11 C10 H10 119(2) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 118.0(18) . . ?
C10 C11 H11 122.7(18) . . ?
N3 C12 C11 121.6(2) . . ?
N3 C12 C13 118.4(2) . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 C12 119.8(2) . . ?
C18 C13 C12 121.0(2) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 120(2) . . ?
C15 C14 H14 120(2) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 121(2) . . ?
C14 C15 H15 119(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 120(2) . . ?
C15 C16 H16 119(2) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 120(2) . . ?
C18 C17 H17 120(2) . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18 118(2) . . ?
C17 C18 H18 122(2) . . ?
N2 C19 C20 115.3(2) . . ?
N2 C19 H19A 109.3(17) . . ?
C20 C19 H19A 110.7(17) . . ?
N2 C19 H19B 108.6(19) . . ?
C20 C19 H19B 108.2(19) . . ?
H19A C19 H19B 104(3) . . ?
N4 C20 C21 122.3(2) . . ?
N4 C20 C19 118.5(2) . . ?
C21 C20 C19 119.3(2) . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.6(19) . . ?
C20 C21 H21 120.2(19) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 123(2) . . ?
C21 C22 H22 118(2) . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 122(2) . . ?
C24 C23 H23 118(2) . . ?
N4 C24 C23 121.6(2) . . ?
N4 C24 C25 117.7(2) . . ?
C23 C24 C25 120.7(2) . . ?
C30 C25 C26 119.3(3) . . ?
C30 C25 C24 120.1(2) . . ?
C26 C25 C24 120.5(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 122(2) . . ?
C25 C26 H26 118(2) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 122(2) . . ?
C26 C27 H27 118(2) . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 119(3) . . ?
C29 C28 H28 121(3) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 121(2) . . ?
C30 C29 H29 119(2) . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 H30 120(2) . . ?
C29 C30 H30 120(2) . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O12 H12 109.5 . . ?
O12 C34 H34A 109.5 . . ?
O12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O13 H13 134(3) . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O13 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 O2 2.136(2) . ?
Mn1 O3 2.1641(19) . ?
Mn1 O1 2.1992(19) . ?
Mn1 N1 2.254(2) . ?
Mn1 N3 2.258(2) . ?
Mn1 N2 2.355(2) . ?
Cl1 O5 1.420(2) . ?
Cl1 O7 1.431(3) . ?
Cl1 O6 1.432(3) . ?
Cl1 O4 1.435(2) . ?
Cl2 O10 1.398(3) . ?
Cl2 O8 1.437(2) . ?
Cl2 O11 1.439(2) . ?
Cl2 O9 1.439(3) . ?
O1 C31 1.429(4) . ?
O1 H1A 0.85(5) . ?
O2 C32 1.426(4) . ?
O2 H2A 0.76(4) . ?
O3 C33 1.417(4) . ?
O3 H3A 0.81(4) . ?
N1 C1 1.347(3) . ?
N1 C5 1.348(3) . ?
N2 C7 1.483(3) . ?
N2 C6 1.487(3) . ?
N2 C19 1.497(3) . ?
N3 C12 1.351(3) . ?
N3 C8 1.353(3) . ?
N4 C20 1.349(3) . ?
N4 C24 1.351(3) . ?
C1 C2 1.382(4) . ?
C1 H1 0.88(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.96(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.96(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.95(3) . ?
C5 C6 1.508(3) . ?
C6 H6A 0.91(3) . ?
C6 H6B 0.94(3) . ?
C7 C8 1.513(4) . ?
C7 H7A 0.98(3) . ?
C7 H7B 0.96(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.89(3) . ?
C10 C11 1.390(4) . ?
C10 H10 1.01(4) . ?
C11 C12 1.388(4) . ?
C11 H11 1.00(3) . ?
C12 C13 1.488(3) . ?
C13 C14 1.390(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.394(4) . ?
C14 H14 0.97(4) . ?
C15 C16 1.377(5) . ?
C15 H15 0.97(4) . ?
C16 C17 1.377(5) . ?
C16 H16 0.93(3) . ?
C17 C18 1.394(4) . ?
C17 H17 1.00(4) . ?
C18 H18 0.92(4) . ?
C19 C20 1.508(4) . ?
C19 H19A 0.99(3) . ?
C19 H19B 0.99(3) . ?
C20 C21 1.387(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.94(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.91(4) . ?
C23 C24 1.401(4) . ?
C23 H23 0.97(3) . ?
C24 C25 1.483(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.95(4) . ?
C27 C28 1.381(5) . ?
C27 H27 0.92(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.87(4) . ?
C29 C30 1.394(4) . ?
C29 H29 0.92(4) . ?
C30 H30 1.01(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O12 C34 1.340(8) . ?
O12 H12 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O13 C35 1.407(6) . ?
O13 H13 1.15(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 H1A O11 0.85(5) 1.93(5) 2.771(3) 170(4) 2_666
O2 H2A O13 0.76(4) 1.88(4) 2.590(4) 156(4) .
O3 H3A N4 0.81(4) 1.91(4) 2.715(3) 174(4) .
O12 H12 O4 0.84 2.15 2.802(8) 134.3 .
O12 H12 O7 0.84 2.46 3.279(7) 164.6 .
O13 H13 O12 1.15(5) 1.81(5) 2.811(11) 142(4) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O1 C31 -77.6(3) . . . . ?
O3 Mn1 O1 C31 -163.6(4) . . . . ?
N1 Mn1 O1 C31 11.8(3) . . . . ?
N3 Mn1 O1 C31 160.6(3) . . . . ?
N2 Mn1 O1 C31 86.3(3) . . . . ?
O3 Mn1 O2 C32 12.7(3) . . . . ?
O1 Mn1 O2 C32 -156.6(3) . . . . ?
N1 Mn1 O2 C32 107.3(3) . . . . ?
N3 Mn1 O2 C32 -75.1(3) . . . . ?
N2 Mn1 O2 C32 116.3(3) . . . . ?
O2 Mn1 O3 C33 54.3(3) . . . . ?
O1 Mn1 O3 C33 140.0(4) . . . . ?
N1 Mn1 O3 C33 -35.4(3) . . . . ?
N3 Mn1 O3 C33 175.6(3) . . . . ?
N2 Mn1 O3 C33 -110.0(3) . . . . ?
O2 Mn1 N1 C1 -27.3(2) . . . . ?
O3 Mn1 N1 C1 63.7(2) . . . . ?
O1 Mn1 N1 C1 -115.4(2) . . . . ?
N3 Mn1 N1 C1 156.8(2) . . . . ?
N2 Mn1 N1 C1 155.3(2) . . . . ?
O2 Mn1 N1 C5 167.34(19) . . . . ?
O3 Mn1 N1 C5 -101.68(19) . . . . ?
O1 Mn1 N1 C5 79.18(19) . . . . ?
N3 Mn1 N1 C5 -8.6(3) . . . . ?
N2 Mn1 N1 C5 -10.06(18) . . . . ?
O2 Mn1 N2 C7 138.4(3) . . . . ?
O3 Mn1 N2 C7 -118.24(15) . . . . ?
O1 Mn1 N2 C7 51.76(15) . . . . ?
N1 Mn1 N2 C7 147.79(16) . . . . ?
N3 Mn1 N2 C7 -31.45(15) . . . . ?
O2 Mn1 N2 C6 22.4(4) . . . . ?
O3 Mn1 N2 C6 125.72(15) . . . . ?
O1 Mn1 N2 C6 -64.28(15) . . . . ?
N1 Mn1 N2 C6 31.75(15) . . . . ?
N3 Mn1 N2 C6 -147.49(16) . . . . ?
O2 Mn1 N2 C19 -95.5(3) . . . . ?
O3 Mn1 N2 C19 7.86(17) . . . . ?
O1 Mn1 N2 C19 177.86(17) . . . . ?
N1 Mn1 N2 C19 -86.11(17) . . . . ?
N3 Mn1 N2 C19 94.65(17) . . . . ?
O2 Mn1 N3 C12 26.2(2) . . . . ?
O3 Mn1 N3 C12 -63.5(2) . . . . ?
O1 Mn1 N3 C12 110.3(2) . . . . ?
N1 Mn1 N3 C12 -158.49(19) . . . . ?
N2 Mn1 N3 C12 -157.1(2) . . . . ?
O2 Mn1 N3 C8 -164.11(17) . . . . ?
O3 Mn1 N3 C8 106.13(17) . . . . ?
O1 Mn1 N3 C8 -80.09(17) . . . . ?
N1 Mn1 N3 C8 11.2(3) . . . . ?
N2 Mn1 N3 C8 12.60(16) . . . . ?
C5 N1 C1 C2 1.6(4) . . . . ?
Mn1 N1 C1 C2 -163.3(2) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C1 N1 C5 C4 -1.3(4) . . . . ?
Mn1 N1 C5 C4 165.1(2) . . . . ?
C1 N1 C5 C6 178.5(2) . . . . ?
Mn1 N1 C5 C6 -15.1(3) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C7 N2 C6 C5 -161.0(2) . . . . ?
C19 N2 C6 C5 75.4(3) . . . . ?
Mn1 N2 C6 C5 -49.8(2) . . . . ?
N1 C5 C6 N2 46.4(3) . . . . ?
C4 C5 C6 N2 -133.7(3) . . . . ?
C6 N2 C7 C8 156.8(2) . . . . ?
C19 N2 C7 C8 -82.9(2) . . . . ?
Mn1 N2 C7 C8 46.5(2) . . . . ?
C12 N3 C8 C9 -0.8(4) . . . . ?
Mn1 N3 C8 C9 -171.2(2) . . . . ?
C12 N3 C8 C7 -179.8(2) . . . . ?
Mn1 N3 C8 C7 9.8(3) . . . . ?
N2 C7 C8 N3 -40.4(3) . . . . ?
N2 C7 C8 C9 140.7(2) . . . . ?
N3 C8 C9 C10 2.0(4) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C8 N3 C12 C11 -1.1(4) . . . . ?
Mn1 N3 C12 C11 168.2(2) . . . . ?
C8 N3 C12 C13 177.2(2) . . . . ?
Mn1 N3 C12 C13 -13.5(3) . . . . ?
C10 C11 C12 N3 1.8(4) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
N3 C12 C13 C14 -70.7(3) . . . . ?
C11 C12 C13 C14 107.7(3) . . . . ?
N3 C12 C13 C18 113.8(3) . . . . ?
C11 C12 C13 C18 -67.8(4) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C12 C13 C18 C17 175.4(3) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C7 N2 C19 C20 41.5(3) . . . . ?
C6 N2 C19 C20 164.0(2) . . . . ?
Mn1 N2 C19 C20 -80.4(2) . . . . ?
C24 N4 C20 C21 2.4(4) . . . . ?
C24 N4 C20 C19 -177.0(2) . . . . ?
N2 C19 C20 N4 79.5(3) . . . . ?
N2 C19 C20 C21 -100.0(3) . . . . ?
N4 C20 C21 C22 -2.5(4) . . . . ?
C19 C20 C21 C22 176.9(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C20 N4 C24 C23 -0.5(4) . . . . ?
C20 N4 C24 C25 179.6(2) . . . . ?
C22 C23 C24 N4 -1.3(4) . . . . ?
C22 C23 C24 C25 178.6(3) . . . . ?
N4 C24 C25 C30 -139.6(3) . . . . ?
C23 C24 C25 C30 40.5(4) . . . . ?
N4 C24 C25 C26 41.2(4) . . . . ?
C23 C24 C25 C26 -138.7(3) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 C27 179.7(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
C24 C25 C30 C29 179.7(3) . . . . ?
C28 C29 C30 C25 1.1(5) . . . . ?
