#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/02/4330246.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_4330246
loop_
_publ_author_name
'Lu-Fang Ma'
'Min-Le Han'
'Jian-Hua Qin'
'Li-Ya Wang'
'Miao Du'
_publ_section_title
;
 MnIICoordination Polymers Based on Bi-, Tri-, and Tetranuclear and
 Polymeric Chain Building Units: Crystal Structures and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9431
_journal_page_last               9442
_journal_paper_doi               10.1021/ic3012537
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C34 H43 Mn1.5 N4 O10'
_chemical_formula_weight         750.13
_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                109.208(2)
_cell_angle_beta                 105.505(2)
_cell_angle_gamma                92.453(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6461(14)
_cell_length_b                   14.257(2)
_cell_length_c                   14.544(2)
_cell_measurement_reflns_used    3970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.50
_cell_volume                     1801.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13609
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             785
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0504
_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)+(0.0788P)²+1.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                5002
_reflns_number_total             6631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012537_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1801.3(5)
_cod_original_formula_sum        'C34 H43 Mn1.50 N4 O10'
_cod_database_code               4330246
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
Mn1 Mn 0.5000 0.0000 0.5000 0.02312(17) Uani 1 2 d S
Mn2 Mn 0.48888(5) 0.19312(3) 0.38438(4) 0.02647(15) Uani 1 1 d .
N1 N 0.4158(3) 0.1251(2) 0.2125(2) 0.0386(7) Uani 1 1 d .
N2 N 0.2721(4) 0.0800(3) 0.0551(2) 0.0504(8) Uani 1 1 d .
N3 N 0.5548(3) 0.3445(2) 0.3846(2) 0.0428(7) Uani 1 1 d .
N4 N 0.7068(5) 0.4848(2) 0.4428(3) 0.0613(10) Uani 1 1 d .
O1 O 0.5411(3) 0.26088(17) 0.54501(17) 0.0381(6) Uani 1 1 d .
O2 O 0.5250(3) 0.14456(16) 0.61556(18) 0.0431(6) Uani 1 1 d .
O3 O 0.8156(4) 0.6539(2) 0.9166(2) 0.0656(9) Uani 1 1 d .
O4 O 0.8402(3) 0.57833(19) 0.7626(2) 0.0556(8) Uani 1 1 d .
H4 H 0.8705 0.6357 0.7698 0.083 Uiso 1 1 calc R
O5 O 0.3574(2) 0.05416(16) 0.38364(17) 0.0304(5) Uani 1 1 d .
O6 O 0.2412(2) 0.18049(16) 0.36955(18) 0.0341(5) Uani 1 1 d .
O7 O -0.3285(3) 0.04088(19) 0.4511(2) 0.0446(6) Uani 1 1 d .
O8 O -0.2988(2) 0.15084(18) 0.37827(19) 0.0401(6) Uani 1 1 d .
O9 O 0.7686(4) 0.2129(4) 0.2357(4) 0.124(2) Uani 1 1 d .
H1W H 0.6881 0.2339 0.2183 0.186 Uiso 1 1 d R
H2W H 0.7581 0.1878 0.2793 0.186 Uiso 1 1 d R
O10 O 0.9508(3) 0.7455(2) 0.7573(2) 0.0556(8) Uani 1 1 d .
H3W H 0.8905 0.7638 0.7143 0.083 Uiso 1 1 d R
H4W H 1.0392 0.7522 0.7581 0.083 Uiso 1 1 d R
C1 C 0.6094(3) 0.3127(2) 0.7243(2) 0.0296(7) Uani 1 1 d .
C2 C 0.6700(4) 0.4069(2) 0.7346(3) 0.0333(8) Uani 1 1 d .
H2 H 0.6702 0.4218 0.6770 0.040 Uiso 1 1 calc R
C3 C 0.7302(4) 0.4789(2) 0.8307(3) 0.0345(8) Uani 1 1 d .
C4 C 0.7260(4) 0.4577(3) 0.9163(3) 0.0420(9) Uani 1 1 d .
H4A H 0.7635 0.5073 0.9804 0.050 Uiso 1 1 calc R
C5 C 0.6665(4) 0.3632(3) 0.9085(3) 0.0405(9) Uani 1 1 d .
C6 C 0.6097(4) 0.2918(3) 0.8107(3) 0.0364(8) Uani 1 1 d .
H6 H 0.5708 0.2280 0.8033 0.044 Uiso 1 1 calc R
C7 C 0.5527(3) 0.2329(2) 0.6198(3) 0.0302(7) Uani 1 1 d .
C8 C 0.7996(4) 0.5793(3) 0.8431(3) 0.0421(9) Uani 1 1 d .
C9 C 0.6694(7) 0.3352(5) 1.0018(4) 0.0892(11) Uani 1 1 d U
C10 C 0.7344(8) 0.4190(5) 1.1006(4) 0.1007(14) Uani 1 1 d U
H10A H 0.6698 0.4684 1.1090 0.151 Uiso 1 1 calc R
H10B H 0.8258 0.4491 1.1013 0.151 Uiso 1 1 calc R
H10C H 0.7498 0.3935 1.1555 0.151 Uiso 1 1 calc R
C11 C 0.7856(7) 0.2576(5) 1.0050(4) 0.0971(13) Uani 1 1 d U
H11A H 0.7970 0.2401 1.0647 0.146 Uiso 1 1 calc R
H11B H 0.8775 0.2883 1.0071 0.146 Uiso 1 1 calc R
H11C H 0.7516 0.1982 0.9452 0.146 Uiso 1 1 calc R
C12 C 0.5330(7) 0.2779(5) 0.9912(4) 0.0914(13) Uani 1 1 d U
H12A H 0.5429 0.2597 1.0504 0.137 Uiso 1 1 calc R
H12B H 0.5105 0.2182 0.9315 0.137 Uiso 1 1 calc R
H12C H 0.4561 0.3181 0.9848 0.137 Uiso 1 1 calc R
C13 C 0.1010(3) 0.0336(2) 0.3602(2) 0.0272(7) Uani 1 1 d .
C14 C 0.0886(3) -0.0698(2) 0.3323(2) 0.0294(7) Uani 1 1 d .
H14 H 0.1668 -0.1019 0.3190 0.035 Uiso 1 1 calc R
C15 C -0.0389(3) -0.1273(2) 0.3236(3) 0.0306(7) Uani 1 1 d .
C16 C -0.1494(3) -0.0758(2) 0.3500(3) 0.0314(7) Uani 1 1 d .
H16 H -0.2325 -0.1116 0.3498 0.038 Uiso 1 1 calc R
C17 C -0.1395(3) 0.0278(2) 0.3768(2) 0.0287(7) Uani 1 1 d .
C18 C -0.0150(3) 0.0826(2) 0.3797(2) 0.0281(7) Uani 1 1 d .
H18 H -0.0094 0.1516 0.3945 0.034 Uiso 1 1 calc R
C19 C 0.2405(3) 0.0931(2) 0.3720(2) 0.0277(7) Uani 1 1 d .
C20 C -0.2645(3) 0.0766(2) 0.4041(2) 0.0288(7) Uani 1 1 d .
C21 C -0.0515(4) -0.2425(2) 0.2888(3) 0.0380(8) Uani 1 1 d .
C22 C -0.0246(6) -0.2828(3) 0.1848(3) 0.0636(12) Uani 1 1 d .
H22A H -0.0985 -0.2669 0.1354 0.095 Uiso 1 1 calc R
H22B H -0.0274 -0.3543 0.1642 0.095 Uiso 1 1 calc R
H22C H 0.0691 -0.2525 0.1895 0.095 Uiso 1 1 calc R
C23 C -0.1997(5) -0.2910(3) 0.2825(4) 0.0704(15) Uani 1 1 d .
H23A H -0.2148 -0.2668 0.3485 0.106 Uiso 1 1 calc R
H23B H -0.2029 -0.3626 0.2605 0.106 Uiso 1 1 calc R
H23C H -0.2747 -0.2741 0.2346 0.106 Uiso 1 1 calc R
C24 C 0.0643(5) -0.2717(3) 0.3657(3) 0.0516(10) Uani 1 1 d .
H24A H 0.1587 -0.2404 0.3730 0.077 Uiso 1 1 calc R
H24B H 0.0612 -0.3433 0.3417 0.077 Uiso 1 1 calc R
H24C H 0.0456 -0.2498 0.4305 0.077 Uiso 1 1 calc R
C25 C 0.4497(5) 0.0384(3) 0.1542(3) 0.0613(12) Uani 1 1 d .
H25 H 0.5227 0.0042 0.1780 0.074 Uiso 1 1 calc R
C26 C 0.3633(5) 0.0091(4) 0.0576(3) 0.0679(13) Uani 1 1 d .
H26 H 0.3650 -0.0477 0.0035 0.081 Uiso 1 1 calc R
C27 C 0.3079(4) 0.1468(3) 0.1492(3) 0.0454(9) Uani 1 1 d .
H27 H 0.2616 0.2028 0.1683 0.055 Uiso 1 1 calc R
C28 C 0.1460(5) 0.0752(4) -0.0299(4) 0.0689(13) Uani 1 1 d .
H28A H 0.1740 0.0580 -0.0921 0.083 Uiso 1 1 calc R
H28B H 0.1140 0.1406 -0.0171 0.083 Uiso 1 1 calc R
C29 C 0.0229(6) -0.0009(5) -0.0441(4) 0.0823(17) Uani 1 1 d .
H29A H -0.0608 0.0058 -0.0948 0.099 Uiso 1 1 calc R
H29B H 0.0492 -0.0669 -0.0728 0.099 Uiso 1 1 calc R
C30 C 0.5336(5) 0.3882(3) 0.3121(4) 0.0637(13) Uani 1 1 d .
H30 H 0.4649 0.3624 0.2481 0.076 Uiso 1 1 calc R
C31 C 0.6263(5) 0.4735(3) 0.3470(4) 0.0655(13) Uani 1 1 d .
H31 H 0.6338 0.5167 0.3121 0.079 Uiso 1 1 calc R
C32 C 0.6607(6) 0.4055(3) 0.4613(3) 0.0700(15) Uani 1 1 d .
H32 H 0.6993 0.3945 0.5220 0.084 Uiso 1 1 calc R
C33 C 0.8284(7) 0.5644(4) 0.5118(4) 0.096(2) Uani 1 1 d .
H33A H 0.8389 0.5698 0.5816 0.115 Uiso 1 1 calc R
H33B H 0.8057 0.6280 0.5055 0.115 Uiso 1 1 calc R
C34 C 0.9697(8) 0.5449(5) 0.4897(5) 0.118(3) Uani 1 1 d .
H34A H 1.0412 0.6041 0.5306 0.141 Uiso 1 1 calc R
H106 H 0.9566 0.5355 0.4186 0.141 Uiso 1 1 calc R
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
O7 Mn1 O7 180.0 2_556 1_655
O7 Mn1 O2 93.64(10) 2_556 2_656
O7 Mn1 O2 86.36(10) 1_655 2_656
O7 Mn1 O2 86.36(10) 2_556 .
O7 Mn1 O2 93.64(10) 1_655 .
O2 Mn1 O2 180.000(1) 2_656 .
O7 Mn1 O5 85.74(9) 2_556 2_656
O7 Mn1 O5 94.26(9) 1_655 2_656
O2 Mn1 O5 90.28(9) 2_656 2_656
O2 Mn1 O5 89.72(9) . 2_656
O7 Mn1 O5 94.26(9) 2_556 .
O7 Mn1 O5 85.74(9) 1_655 .
O2 Mn1 O5 89.72(9) 2_656 .
O2 Mn1 O5 90.28(9) . .
O5 Mn1 O5 180.0 2_656 .
O1 Mn2 O8 97.56(10) . 1_655
O1 Mn2 N3 86.58(10) . .
O8 Mn2 N3 91.12(11) 1_655 .
O1 Mn2 N1 175.41(10) . .
O8 Mn2 N1 87.01(10) 1_655 .
N3 Mn2 N1 92.90(11) . .
O1 Mn2 O5 91.92(8) . .
O8 Mn2 O5 105.59(8) 1_655 .
N3 Mn2 O5 163.27(10) . .
N1 Mn2 O5 87.28(9) . .
O1 Mn2 O6 90.58(9) . .
O8 Mn2 O6 160.86(9) 1_655 .
N3 Mn2 O6 106.70(10) . .
N1 Mn2 O6 85.21(10) . .
O5 Mn2 O6 56.63(7) . .
C27 N1 C25 104.5(3) . .
C27 N1 Mn2 127.2(3) . .
C25 N1 Mn2 126.7(3) . .
C27 N2 C26 106.3(3) . .
C27 N2 C28 126.3(4) . .
C26 N2 C28 126.8(4) . .
C32 N3 C30 104.3(3) . .
C32 N3 Mn2 119.3(3) . .
C30 N3 Mn2 134.8(3) . .
C32 N4 C31 106.2(3) . .
C32 N4 C33 125.8(4) . .
C31 N4 C33 128.0(4) . .
C7 O1 Mn2 137.4(2) . .
C7 O2 Mn1 133.9(2) . .
C8 O4 H4 109.5 . .
C19 O5 Mn1 137.6(2) . .
C19 O5 Mn2 91.91(18) . .
Mn1 O5 Mn2 107.08(8) . .
C19 O6 Mn2 90.83(18) . .
C20 O7 Mn1 158.7(2) . 1_455
C20 O8 Mn2 116.6(2) . 1_455
H1W O9 H2W 103.4 . .
H3W O10 H4W 116.5 . .
C6 C1 C2 119.4(3) . .
C6 C1 C7 121.0(3) . .
C2 C1 C7 119.5(3) . .
C3 C2 C1 120.0(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.9(3) . .
C2 C3 C8 120.6(3) . .
C4 C3 C8 119.5(3) . .
C3 C4 C5 121.5(3) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 117.1(3) . .
C6 C5 C9 120.1(4) . .
C4 C5 C9 122.7(4) . .
C1 C6 C5 122.1(3) . .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
O2 C7 O1 126.1(3) . .
O2 C7 C1 117.1(3) . .
O1 C7 C1 116.8(3) . .
O3 C8 O4 123.1(3) . .
O3 C8 C3 124.5(4) . .
O4 C8 C3 112.4(3) . .
C12 C9 C10 116.1(5) . .
C12 C9 C5 113.2(4) . .
C10 C9 C5 113.8(4) . .
C12 C9 C11 104.3(5) . .
C10 C9 C11 102.3(5) . .
C5 C9 C11 105.3(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 120.0(3) . .
C14 C13 C19 120.3(3) . .
C18 C13 C19 119.7(3) . .
C13 C14 C15 121.6(3) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C16 C15 C14 117.2(3) . .
C16 C15 C21 122.4(3) . .
C14 C15 C21 120.4(3) . .
C15 C16 C17 121.8(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 119.9(3) . .
C18 C17 C20 122.2(3) . .
C16 C17 C20 117.9(3) . .
C17 C18 C13 119.3(3) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
O6 C19 O5 120.6(3) . .
O6 C19 C13 120.0(3) . .
O5 C19 C13 119.4(3) . .
O7 C20 O8 123.9(3) . .
O7 C20 C17 117.2(3) . .
O8 C20 C17 118.9(3) . .
C23 C21 C22 109.9(3) . .
C23 C21 C24 107.6(3) . .
C22 C21 C24 108.7(3) . .
C23 C21 C15 112.3(3) . .
C22 C21 C15 109.0(3) . .
C24 C21 C15 109.3(3) . .
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 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N1 110.6(4) . .
C26 C25 H25 124.7 . .
N1 C25 H25 124.7 . .
C25 C26 N2 106.0(4) . .
C25 C26 H26 127.0 . .
N2 C26 H26 127.0 . .
N1 C27 N2 112.7(4) . .
N1 C27 H27 123.7 . .
N2 C27 H27 123.7 . .
N2 C28 C29 111.6(4) . .
N2 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
N2 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C29 C29 C28 118.9(6) 2 .
C29 C29 H29A 107.6 2 .
C28 C29 H29A 107.6 . .
C29 C29 H29B 107.6 2 .
C28 C29 H29B 107.6 . .
H29A C29 H29B 107.0 . .
C31 C30 N3 109.9(4) . .
C31 C30 H30 125.0 . .
N3 C30 H30 125.0 . .
C30 C31 N4 106.9(4) . .
C30 C31 H31 126.5 . .
N4 C31 H31 126.5 . .
N3 C32 N4 112.7(4) . .
N3 C32 H32 123.6 . .
N4 C32 H32 123.6 . .
N4 C33 C34 112.8(5) . .
N4 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
N4 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 C34 115.3(6) . 2_766
C33 C34 H34A 108.4 . .
C34 C34 H34A 108.4 2_766 .
C33 C34 H106 108.4 . .
C34 C34 H106 108.4 2_766 .
H34A C34 H106 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.098(2) 2_556
Mn1 O7 2.098(2) 1_655
Mn1 O2 2.143(2) 2_656
Mn1 O2 2.143(2) .
Mn1 O5 2.249(2) 2_656
Mn1 O5 2.249(2) .
Mn2 O1 2.119(2) .
Mn2 O8 2.176(2) 1_655
Mn2 N3 2.223(3) .
Mn2 N1 2.257(3) .
Mn2 O5 2.301(2) .
Mn2 O6 2.334(2) .
N1 C27 1.314(5) .
N1 C25 1.359(5) .
N2 C27 1.327(5) .
N2 C26 1.372(6) .
N2 C28 1.464(5) .
N3 C32 1.312(5) .
N3 C30 1.366(5) .
N4 C32 1.330(5) .
N4 C31 1.354(6) .
N4 C33 1.476(6) .
O1 C7 1.257(4) .
O2 C7 1.254(4) .
O3 C8 1.203(4) .
O4 C8 1.327(4) .
O4 H4 0.8200 .
O5 C19 1.274(4) .
O6 C19 1.258(4) .
O7 C20 1.239(4) .
O7 Mn1 2.098(2) 1_455
O8 C20 1.263(4) .
O8 Mn2 2.176(2) 1_455
O9 H1W 0.8500 .
O9 H2W 0.8500 .
O10 H3W 0.8500 .
O10 H4W 0.8500 .
C1 C6 1.384(5) .
C1 C2 1.386(4) .
C1 C7 1.506(4) .
C2 C3 1.384(5) .
C2 H2 0.9300 .
C3 C4 1.385(5) .
C3 C8 1.487(5) .
C4 C5 1.398(5) .
C4 H4A 0.9300 .
C5 C6 1.394(5) .
C5 C9 1.529(6) .
C6 H6 0.9300 .
C9 C12 1.463(8) .
C9 C10 1.486(7) .
C9 C11 1.611(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.384(4) .
C13 C18 1.389(4) .
C13 C19 1.498(4) .
C14 C15 1.401(4) .
C14 H14 0.9300 .
C15 C16 1.387(4) .
C15 C21 1.539(4) .
C16 C17 1.390(4) .
C16 H16 0.9300 .
C17 C18 1.388(4) .
C17 C20 1.497(4) .
C18 H18 0.9300 .
C21 C23 1.528(5) .
C21 C22 1.529(6) .
C21 C24 1.534(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.342(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.497(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C29 1.457(10) 2
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.340(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.499(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C34 1.514(14) 2_766
C34 H34A 0.9700 .
C34 H106 0.9700 .
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
O4 H4 O10 0.82 1.80 2.603(4) 165.3 .
O9 H2W O8 0.85 1.88 2.718(4) 166.9 1_655
O10 H3W O6 0.85 1.91 2.751(3) 173.4 2_666
O10 H4W O9 0.85 1.87 2.713(4) 171.5 2_766
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_4
O8 Mn2 N1 C27 -155.8(3) 1_655 .
N3 Mn2 N1 C27 -64.8(3) . .
O5 Mn2 N1 C27 98.4(3) . .
O6 Mn2 N1 C27 41.7(3) . .
O8 Mn2 N1 C25 41.1(3) 1_655 .
N3 Mn2 N1 C25 132.1(3) . .
O5 Mn2 N1 C25 -64.7(3) . .
O6 Mn2 N1 C25 -121.4(3) . .
O1 Mn2 N3 C32 33.9(4) . .
O8 Mn2 N3 C32 -63.6(4) 1_655 .
N1 Mn2 N3 C32 -150.7(4) . .
O5 Mn2 N3 C32 119.2(4) . .
O6 Mn2 N3 C32 123.5(3) . .
O1 Mn2 N3 C30 -163.3(4) . .
O8 Mn2 N3 C30 99.2(4) 1_655 .
N1 Mn2 N3 C30 12.2(4) . .
O5 Mn2 N3 C30 -78.0(6) . .
O6 Mn2 N3 C30 -73.7(4) . .
O8 Mn2 O1 C7 -81.0(3) 1_655 .
N3 Mn2 O1 C7 -171.6(3) . .
O5 Mn2 O1 C7 25.0(3) . .
O6 Mn2 O1 C7 81.7(3) . .
O7 Mn1 O2 C7 -140.5(3) 2_556 .
O7 Mn1 O2 C7 39.5(3) 1_655 .
O5 Mn1 O2 C7 133.7(3) 2_656 .
O5 Mn1 O2 C7 -46.3(3) . .
O7 Mn1 O5 C19 29.9(3) 2_556 .
O7 Mn1 O5 C19 -150.1(3) 1_655 .
O2 Mn1 O5 C19 123.6(3) 2_656 .
O2 Mn1 O5 C19 -56.4(3) . .
O7 Mn1 O5 Mn2 142.78(10) 2_556 .
O7 Mn1 O5 Mn2 -37.22(10) 1_655 .
O2 Mn1 O5 Mn2 -123.59(10) 2_656 .
O2 Mn1 O5 Mn2 56.41(10) . .
O1 Mn2 O5 C19 90.71(19) . .
O8 Mn2 O5 C19 -170.90(18) 1_655 .
N3 Mn2 O5 C19 6.2(4) . .
N1 Mn2 O5 C19 -84.77(19) . .
O6 Mn2 O5 C19 1.28(17) . .
O1 Mn2 O5 Mn1 -50.83(10) . .
O8 Mn2 O5 Mn1 47.56(11) 1_655 .
N3 Mn2 O5 Mn1 -135.3(3) . .
N1 Mn2 O5 Mn1 133.69(11) . .
O6 Mn2 O5 Mn1 -140.26(13) . .
O1 Mn2 O6 C19 -93.21(19) . .
O8 Mn2 O6 C19 22.3(4) 1_655 .
N3 Mn2 O6 C19 -179.81(19) . .
N1 Mn2 O6 C19 88.6(2) . .
O5 Mn2 O6 C19 -1.30(17) . .
C6 C1 C2 C3 0.1(5) . .
C7 C1 C2 C3 -176.2(3) . .
C1 C2 C3 C4 -1.9(5) . .
C1 C2 C3 C8 178.1(3) . .
C2 C3 C4 C5 2.3(6) . .
C8 C3 C4 C5 -177.7(4) . .
C3 C4 C5 C6 -0.9(6) . .
C3 C4 C5 C9 175.8(4) . .
C2 C1 C6 C5 1.4(5) . .
C7 C1 C6 C5 177.6(3) . .
C4 C5 C6 C1 -1.0(6) . .
C9 C5 C6 C1 -177.7(4) . .
Mn1 O2 C7 O1 17.8(5) . .
Mn1 O2 C7 C1 -160.3(2) . .
Mn2 O1 C7 O2 -4.3(6) . .
Mn2 O1 C7 C1 173.8(2) . .
C6 C1 C7 O2 -9.5(5) . .
C2 C1 C7 O2 166.7(3) . .
C6 C1 C7 O1 172.2(3) . .
C2 C1 C7 O1 -11.6(5) . .
C2 C3 C8 O3 157.1(4) . .
C4 C3 C8 O3 -22.9(6) . .
C2 C3 C8 O4 -21.6(5) . .
C4 C3 C8 O4 158.4(4) . .
C6 C5 C9 C12 -45.2(7) . .
C4 C5 C9 C12 138.3(5) . .
C6 C5 C9 C10 179.4(5) . .
C4 C5 C9 C10 2.8(8) . .
C6 C5 C9 C11 68.1(6) . .
C4 C5 C9 C11 -108.4(5) . .
C18 C13 C14 C15 -0.4(5) . .
C19 C13 C14 C15 178.0(3) . .
C13 C14 C15 C16 -3.7(5) . .
C13 C14 C15 C21 177.9(3) . .
C14 C15 C16 C17 4.6(5) . .
C21 C15 C16 C17 -177.0(3) . .
C15 C16 C17 C18 -1.4(5) . .
C15 C16 C17 C20 179.9(3) . .
C16 C17 C18 C13 -3.0(5) . .
C20 C17 C18 C13 175.7(3) . .
C14 C13 C18 C17 3.8(5) . .
C19 C13 C18 C17 -174.7(3) . .
Mn2 O6 C19 O5 2.3(3) . .
Mn2 O6 C19 C13 -177.1(3) . .
Mn1 O5 C19 O6 115.9(3) . .
Mn2 O5 C19 O6 -2.3(3) . .
Mn1 O5 C19 C13 -64.8(4) . .
Mn2 O5 C19 C13 177.0(3) . .
C14 C13 C19 O6 160.5(3) . .
C18 C13 C19 O6 -21.0(5) . .
C14 C13 C19 O5 -18.8(5) . .
C18 C13 C19 O5 159.7(3) . .
Mn1 O7 C20 O8 30.9(9) 1_455 .
Mn1 O7 C20 C17 -149.1(5) 1_455 .
Mn2 O8 C20 O7 -15.3(4) 1_455 .
Mn2 O8 C20 C17 164.6(2) 1_455 .
C18 C17 C20 O7 -142.5(3) . .
C16 C17 C20 O7 36.2(4) . .
C18 C17 C20 O8 37.6(5) . .
C16 C17 C20 O8 -143.7(3) . .
C16 C15 C21 C23 2.7(5) . .
C14 C15 C21 C23 -179.0(4) . .
C16 C15 C21 C22 124.7(4) . .
C14 C15 C21 C22 -56.9(4) . .
C16 C15 C21 C24 -116.6(4) . .
C14 C15 C21 C24 61.7(4) . .
C27 N1 C25 C26 0.1(5) . .
Mn2 N1 C25 C26 166.3(3) . .
N1 C25 C26 N2 0.1(6) . .
C27 N2 C26 C25 -0.3(5) . .
C28 N2 C26 C25 -171.7(4) . .
C25 N1 C27 N2 -0.3(5) . .
Mn2 N1 C27 N2 -166.4(2) . .
C26 N2 C27 N1 0.4(5) . .
C28 N2 C27 N1 171.9(4) . .
C27 N2 C28 C29 -98.5(6) . .
C26 N2 C28 C29 71.2(6) . .
N2 C28 C29 C29 49.9(9) . 2
C32 N3 C30 C31 -0.1(6) . .
Mn2 N3 C30 C31 -164.7(3) . .
N3 C30 C31 N4 -0.4(6) . .
C32 N4 C31 C30 0.7(6) . .
C33 N4 C31 C30 176.9(5) . .
C30 N3 C32 N4 0.6(6) . .
Mn2 N3 C32 N4 168.1(3) . .
C31 N4 C32 N3 -0.8(6) . .
C33 N4 C32 N3 -177.1(5) . .
C32 N4 C33 C34 93.8(6) . .
C31 N4 C33 C34 -81.7(7) . .
N4 C33 C34 C34 -66.6(8) . 2_766
