#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022636.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_7022636
loop_
_publ_author_name
'Chen, Xin'
'Wang, Yao-Yu'
'Liu, Bin'
'Yin, Bing'
'Liu, Ping'
'Shi, Qi-Zhen'
_publ_section_title
;
 New two-dimensional Mn(II) metal-organic framework featured spin canting.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1039/c3dt32556c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C78 H54 Mn3 N8 O14'
_chemical_formula_weight         1492.11
_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                103.486(3)
_cell_angle_beta                 112.845(2)
_cell_angle_gamma                93.903(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4021(15)
_cell_length_b                   11.888(3)
_cell_length_c                   13.5025(16)
_cell_measurement_reflns_used    697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.323
_cell_measurement_theta_min      3.097
_cell_volume                     1614.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruck 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8212
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.8273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1064P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                3321
_reflns_number_total             5699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32556c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022636
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
C1 C -0.1427(6) 0.9434(5) 0.0474(5) 0.0307(14) Uani 1 1 d .
C2 C -0.2498(6) 0.8520(5) 0.0358(5) 0.0286(14) Uani 1 1 d .
C3 C -0.3770(6) 0.8667(6) -0.0123(5) 0.0374(16) Uani 1 1 d .
H3 H -0.3944 0.9351 -0.0330 0.045 Uiso 1 1 calc R
C4 C -0.4776(7) 0.7845(6) -0.0302(6) 0.0426(17) Uani 1 1 d .
H4 H -0.5625 0.7949 -0.0652 0.051 Uiso 1 1 calc R
C5 C -0.4507(6) 0.6846(5) 0.0050(5) 0.0375(16) Uani 1 1 d .
H5 H -0.5177 0.6276 -0.0055 0.045 Uiso 1 1 calc R
C6 C -0.3249(6) 0.6707(5) 0.0553(5) 0.0302(14) Uani 1 1 d .
C7 C -0.2211(6) 0.7515(5) 0.0697(5) 0.0282(14) Uani 1 1 d .
C8 C -0.0884(6) 0.7213(5) 0.1146(5) 0.0304(14) Uani 1 1 d .
C9 C -0.2509(6) 0.5566(5) 0.1880(5) 0.0332(15) Uani 1 1 d .
C10 C -0.2669(7) 0.6363(6) 0.2720(6) 0.0465(18) Uani 1 1 d .
H10 H -0.3092 0.6988 0.2578 0.056 Uiso 1 1 calc R
C11 C -0.2176(8) 0.6206(7) 0.3795(6) 0.052(2) Uani 1 1 d .
H11 H -0.2251 0.6745 0.4379 0.063 Uiso 1 1 calc R
C12 C -0.1583(8) 0.5263(7) 0.3994(6) 0.058(2) Uani 1 1 d .
H12 H -0.1270 0.5165 0.4710 0.070 Uiso 1 1 calc R
C13 C -0.1448(7) 0.4460(6) 0.3141(6) 0.0447(18) Uani 1 1 d .
H13 H -0.1053 0.3821 0.3282 0.054 Uiso 1 1 calc R
C14 C -0.1902(6) 0.4605(5) 0.2069(5) 0.0291(14) Uani 1 1 d .
C15 C -0.1593(6) 0.3796(6) 0.1201(5) 0.0303(14) Uani 1 1 d .
C16 C -0.2935(7) 0.4658(6) -0.1701(5) 0.0391(16) Uani 1 1 d .
H16 H -0.3045 0.4613 -0.1062 0.047 Uiso 1 1 calc R
C17 C -0.4008(7) 0.4709(6) -0.2628(5) 0.0438(18) Uani 1 1 d .
H17 H -0.4812 0.4691 -0.2602 0.053 Uiso 1 1 calc R
C18 C -0.3886(6) 0.4786(6) -0.3592(5) 0.0347(15) Uani 1 1 d .
C19 C -0.4995(7) 0.4900(6) -0.4539(5) 0.0432(17) Uani 1 1 d .
H19 H -0.5787 0.4823 -0.4490 0.052 Uiso 1 1 calc R
C20 C -0.2654(7) 0.4784(6) -0.3556(5) 0.0417(17) Uani 1 1 d .
H20 H -0.2513 0.4827 -0.4181 0.050 Uiso 1 1 calc R
C21 C -0.1647(6) 0.4719(6) -0.2618(5) 0.0366(16) Uani 1 1 d .
H21 H -0.0838 0.4707 -0.2631 0.044 Uiso 1 1 calc R
C22 C 0.3650(7) 0.8519(7) 0.1536(6) 0.0480(19) Uani 1 1 d .
H22 H 0.3720 0.8544 0.0878 0.058 Uiso 1 1 calc R
C23 C 0.4758(7) 0.8591(7) 0.2457(6) 0.0494(19) Uani 1 1 d .
H23 H 0.5550 0.8642 0.2408 0.059 Uiso 1 1 calc R
C24 C 0.4705(6) 0.8586(6) 0.3470(5) 0.0384(16) Uani 1 1 d .
C25 C 0.3491(7) 0.8531(6) 0.3474(6) 0.0465(18) Uani 1 1 d .
H25 H 0.3404 0.8543 0.4132 0.056 Uiso 1 1 calc R
C26 C 0.2419(7) 0.8459(6) 0.2522(6) 0.0471(18) Uani 1 1 d .
H26 H 0.1621 0.8440 0.2561 0.057 Uiso 1 1 calc R
C27 C 0.5883(7) 0.8588(6) 0.4447(5) 0.0408(17) Uani 1 1 d .
H27 H 0.6676 0.8791 0.4430 0.049 Uiso 1 1 calc R
C28 C 0.5890(7) 0.8318(6) 0.5357(6) 0.0455(18) Uani 1 1 d .
H28 H 0.5087 0.8177 0.5375 0.055 Uiso 1 1 calc R
C29 C 0.6990(7) 0.8217(6) 0.6322(5) 0.0410(17) Uani 1 1 d .
C30 C 0.8289(7) 0.8486(6) 0.6515(5) 0.0445(18) Uani 1 1 d .
H30 H 0.8499 0.8773 0.6009 0.053 Uiso 1 1 calc R
C31 C 0.9241(7) 0.8333(6) 0.7430(5) 0.0390(16) Uani 1 1 d .
H31 H 1.0094 0.8522 0.7534 0.047 Uiso 1 1 calc R
C32 C 0.7769(7) 0.7650(6) 0.8013(5) 0.0392(16) Uani 1 1 d .
H32 H 0.7587 0.7346 0.8523 0.047 Uiso 1 1 calc R
C33 C 0.6762(7) 0.7796(6) 0.7128(5) 0.0429(17) Uani 1 1 d .
H33 H 0.5920 0.7616 0.7056 0.051 Uiso 1 1 calc R
C34 C 0.7287(11) 0.2309(8) 0.4161(10) 0.083(3) Uani 1 1 d .
H34 H 0.7004 0.2947 0.4489 0.100 Uiso 1 1 calc R
C35 C 0.8336(10) 0.1885(9) 0.4862(8) 0.078(3) Uani 1 1 d .
H35 H 0.8756 0.2240 0.5629 0.093 Uiso 1 1 calc R
C36 C 0.8701(9) 0.0913(9) 0.4342(8) 0.067(3) Uani 1 1 d .
C37 C 0.8078(11) 0.0441(9) 0.3193(8) 0.082(3) Uani 1 1 d .
H37 H 0.8317 -0.0214 0.2840 0.098 Uiso 1 1 calc R
C38 C 0.7106(12) 0.0943(9) 0.2577(9) 0.093(3) Uani 1 1 d .
H38 H 0.6727 0.0647 0.1801 0.111 Uiso 1 1 calc R
C39 C 0.9829(12) 0.0467(9) 0.5172(10) 0.097(4) Uani 1 1 d .
H39 H 1.0246 0.0898 0.5922 0.116 Uiso 1 1 calc R
Mn1 Mn 0.0000 0.5000 0.0000 0.0263(3) Uani 1 2 d S
Mn2 Mn 0.06964(8) 0.81537(7) -0.00839(7) 0.0222(3) Uani 1 1 d .
N1 N 0.2463(5) 0.8414(4) 0.1526(4) 0.0344(13) Uani 1 1 d .
N2 N 0.9011(5) 0.7917(4) 0.8199(4) 0.0363(13) Uani 1 1 d .
N3 N -0.1762(5) 0.4671(4) -0.1678(4) 0.0324(12) Uani 1 1 d .
N4 N 0.6690(8) 0.1844(8) 0.3060(8) 0.087(3) Uani 1 1 d .
O1 O -0.1754(4) 1.0355(4) 0.0241(4) 0.0407(12) Uani 1 1 d .
O2 O -0.0297(4) 0.9215(3) 0.0777(3) 0.0337(10) Uani 1 1 d .
O3 O -0.0328(4) 0.7317(4) 0.2157(4) 0.0438(12) Uani 1 1 d .
O4 O -0.0438(4) 0.6796(3) 0.0414(3) 0.0323(10) Uani 1 1 d .
O5 O -0.1661(5) 0.2741(4) 0.1141(4) 0.0481(13) Uani 1 1 d .
O6 O -0.1228(5) 0.4263(4) 0.0595(4) 0.0460(12) Uani 1 1 d .
O7 O -0.3026(4) 0.5619(3) 0.0781(3) 0.0343(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 125.1(6) . .
O1 C1 C2 116.1(6) . .
O2 C1 C2 118.8(5) . .
C3 C2 C7 119.9(6) . .
C3 C2 C1 119.7(5) . .
C7 C2 C1 120.3(6) . .
C4 C3 C2 122.3(6) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 118.5(6) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 119.6(6) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 122.5(5) . .
C5 C6 O7 117.5(5) . .
C7 C6 O7 119.3(5) . .
C2 C7 C6 117.0(6) . .
C2 C7 C8 124.9(6) . .
C6 C7 C8 118.0(5) . .
O3 C8 O4 124.8(6) . .
O3 C8 C7 118.9(6) . .
O4 C8 C7 116.2(5) . .
C10 C9 O7 121.9(6) . .
C10 C9 C14 121.9(6) . .
O7 C9 C14 116.0(5) . .
C9 C10 C11 118.2(6) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C12 C11 C10 120.7(7) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 120.5(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 120.2(7) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 118.5(6) . .
C13 C14 C15 118.4(6) . .
C9 C14 C15 122.8(5) . .
O5 C15 O6 123.7(6) . .
O5 C15 C14 119.5(5) . .
O6 C15 C14 116.8(5) . .
N3 C16 C17 123.3(6) . .
N3 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C18 C17 C16 120.2(7) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C20 115.6(6) . .
C17 C18 C19 120.1(6) . .
C20 C18 C19 124.3(6) . .
C19 C19 C18 127.1(9) 2_464 .
C19 C19 H19 116.4 2_464 .
C18 C19 H19 116.4 . .
C21 C20 C18 120.9(6) . .
C21 C20 H20 119.5 . .
C18 C20 H20 119.5 . .
N3 C21 C20 123.4(6) . .
N3 C21 H21 118.3 . .
C20 C21 H21 118.3 . .
N1 C22 C23 123.8(7) . .
N1 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C22 C23 C24 120.2(7) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 116.0(6) . .
C25 C24 C27 123.4(6) . .
C23 C24 C27 120.5(7) . .
C26 C25 C24 120.9(7) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N1 C26 C25 123.1(7) . .
N1 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C28 C27 C24 124.4(7) . .
C28 C27 H27 117.8 . .
C24 C27 H27 117.8 . .
C27 C28 C29 128.4(7) . .
C27 C28 H28 115.8 . .
C29 C28 H28 115.8 . .
C33 C29 C30 115.9(6) . .
C33 C29 C28 118.7(7) . .
C30 C29 C28 125.4(6) . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
N2 C31 C30 123.1(7) . .
N2 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
N2 C32 C33 124.1(6) . .
N2 C32 H32 118.0 . .
C33 C32 H32 118.0 . .
C32 C33 C29 119.8(7) . .
C32 C33 H33 120.1 . .
C29 C33 H33 120.1 . .
N4 C34 C35 123.4(10) . .
N4 C34 H34 118.3 . .
C35 C34 H34 118.3 . .
C36 C35 C34 116.4(9) . .
C36 C35 H35 121.8 . .
C34 C35 H35 121.8 . .
C37 C36 C35 119.7(9) . .
C37 C36 C39 126.8(10) . .
C35 C36 C39 113.5(9) . .
C38 C37 C36 119.8(10) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
N4 C38 C37 121.8(10) . .
N4 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C39 C39 C36 120.0(15) 2_756 .
C39 C39 H39 120.0 2_756 .
C36 C39 H39 120.0 . .
O6 Mn1 O6 180.0 2_565 .
O6 Mn1 O4 94.62(17) 2_565 2_565
O6 Mn1 O4 85.38(17) . 2_565
O6 Mn1 O4 85.38(17) 2_565 .
O6 Mn1 O4 94.62(17) . .
O4 Mn1 O4 180.0(2) 2_565 .
O6 Mn1 N3 87.81(18) 2_565 2_565
O6 Mn1 N3 92.19(18) . 2_565
O4 Mn1 N3 85.99(17) 2_565 2_565
O4 Mn1 N3 94.01(17) . 2_565
O6 Mn1 N3 92.19(18) 2_565 .
O6 Mn1 N3 87.81(18) . .
O4 Mn1 N3 94.01(17) 2_565 .
O4 Mn1 N3 85.99(17) . .
N3 Mn1 N3 180.0(3) 2_565 .
O1 Mn2 O2 94.80(16) 2_575 .
O1 Mn2 O5 78.25(17) 2_575 2_565
O2 Mn2 O5 170.82(16) . 2_565
O1 Mn2 N1 83.98(17) 2_575 .
O2 Mn2 N1 92.22(18) . .
O5 Mn2 N1 92.97(19) 2_565 .
O1 Mn2 N2 92.25(17) 2_575 1_454
O2 Mn2 N2 91.41(17) . 1_454
O5 Mn2 N2 82.98(19) 2_565 1_454
N1 Mn2 N2 174.97(19) . 1_454
O1 Mn2 O4 168.59(15) 2_575 .
O2 Mn2 O4 75.29(14) . .
O5 Mn2 O4 112.19(15) 2_565 .
N1 Mn2 O4 90.67(16) . .
N2 Mn2 O4 93.62(17) 1_454 .
C22 N1 C26 115.8(6) . .
C22 N1 Mn2 120.4(4) . .
C26 N1 Mn2 123.8(5) . .
C32 N2 C31 116.5(6) . .
C32 N2 Mn2 122.8(4) . 1_656
C31 N2 Mn2 118.7(4) . 1_656
C16 N3 C21 116.6(5) . .
C16 N3 Mn1 119.8(4) . .
C21 N3 Mn1 122.3(4) . .
C34 N4 C38 118.8(10) . .
C1 O1 Mn2 131.9(4) . 2_575
C1 O2 Mn2 133.7(4) . .
C8 O4 Mn1 126.2(3) . .
C8 O4 Mn2 117.8(3) . .
Mn1 O4 Mn2 112.38(17) . .
C15 O5 Mn2 111.3(4) . 2_565
C15 O6 Mn1 160.1(4) . .
C9 O7 C6 119.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.250(6) .
C1 O2 1.257(7) .
C1 C2 1.512(9) .
C2 C3 1.383(8) .
C2 C7 1.391(8) .
C3 C4 1.360(9) .
C3 H3 0.9300 .
C4 C5 1.389(8) .
C4 H4 0.9300 .
C5 C6 1.369(8) .
C5 H5 0.9300 .
C6 C7 1.393(8) .
C6 O7 1.415(7) .
C7 C8 1.499(8) .
C8 O3 1.232(7) .
C8 O4 1.296(7) .
C9 C10 1.379(9) .
C9 O7 1.387(7) .
C9 C14 1.398(8) .
C10 C11 1.401(9) .
C10 H10 0.9300 .
C11 C12 1.374(10) .
C11 H11 0.9300 .
C12 C13 1.381(9) .
C12 H12 0.9300 .
C13 C14 1.392(8) .
C13 H13 0.9300 .
C14 C15 1.505(8) .
C15 O5 1.234(7) .
C15 O6 1.263(7) .
C16 N3 1.325(8) .
C16 C17 1.387(9) .
C16 H16 0.9300 .
C17 C18 1.385(9) .
C17 H17 0.9300 .
C18 C20 1.387(9) .
C18 C19 1.450(9) .
C19 C19 1.317(12) 2_464
C19 H19 0.9300 .
C20 C21 1.363(8) .
C20 H20 0.9300 .
C21 N3 1.339(7) .
C21 H21 0.9300 .
C22 N1 1.344(8) .
C22 C23 1.366(9) .
C22 H22 0.9300 .
C23 C24 1.393(9) .
C23 H23 0.9300 .
C24 C25 1.382(9) .
C24 C27 1.472(9) .
C25 C26 1.367(9) .
C25 H25 0.9300 .
C26 N1 1.355(8) .
C26 H26 0.9300 .
C27 C28 1.339(9) .
C27 H27 0.9300 .
C28 C29 1.452(9) .
C28 H28 0.9300 .
C29 C33 1.400(9) .
C29 C30 1.400(10) .
C30 C31 1.352(9) .
C30 H30 0.9300 .
C31 N2 1.351(8) .
C31 H31 0.9300 .
C32 N2 1.339(8) .
C32 C33 1.355(9) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N4 1.326(11) .
C34 C35 1.416(13) .
C34 H34 0.9300 .
C35 C36 1.384(12) .
C35 H35 0.9300 .
C36 C37 1.382(12) .
C36 C39 1.562(15) .
C37 C38 1.371(13) .
C37 H37 0.9300 .
C38 N4 1.335(12) .
C38 H38 0.9300 .
C39 C39 1.249(19) 2_756
C39 H39 0.9300 .
Mn1 O6 2.099(4) 2_565
Mn1 O6 2.099(4) .
Mn1 O4 2.219(4) 2_565
Mn1 O4 2.219(4) .
Mn1 N3 2.295(5) 2_565
Mn1 N3 2.295(5) .
Mn2 O1 2.174(4) 2_575
Mn2 O2 2.182(4) .
Mn2 O5 2.246(5) 2_565
Mn2 N1 2.253(5) .
Mn2 N2 2.305(5) 1_454
Mn2 O4 2.372(4) .
N2 Mn2 2.305(5) 1_656
O1 Mn2 2.174(4) 2_575
O5 Mn2 2.246(5) 2_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_4
O1 C1 C2 C3 8.1(8) . .
O2 C1 C2 C3 -170.9(6) . .
O1 C1 C2 C7 -174.0(6) . .
O2 C1 C2 C7 6.9(9) . .
C7 C2 C3 C4 -1.3(10) . .
C1 C2 C3 C4 176.5(6) . .
C2 C3 C4 C5 2.5(10) . .
C3 C4 C5 C6 -0.7(10) . .
C4 C5 C6 C7 -2.2(10) . .
C4 C5 C6 O7 -172.9(5) . .
C3 C2 C7 C6 -1.5(9) . .
C1 C2 C7 C6 -179.3(5) . .
C3 C2 C7 C8 175.1(6) . .
C1 C2 C7 C8 -2.7(9) . .
C5 C6 C7 C2 3.3(9) . .
O7 C6 C7 C2 173.8(5) . .
C5 C6 C7 C8 -173.6(6) . .
O7 C6 C7 C8 -3.0(8) . .
C2 C7 C8 O3 106.0(7) . .
C6 C7 C8 O3 -77.4(8) . .
C2 C7 C8 O4 -77.5(8) . .
C6 C7 C8 O4 99.1(6) . .
O7 C9 C10 C11 176.5(6) . .
C14 C9 C10 C11 1.4(11) . .
C9 C10 C11 C12 -1.8(12) . .
C10 C11 C12 C13 0.8(13) . .
C11 C12 C13 C14 0.6(12) . .
C12 C13 C14 C9 -1.0(10) . .
C12 C13 C14 C15 172.7(7) . .
C10 C9 C14 C13 -0.1(10) . .
O7 C9 C14 C13 -175.4(6) . .
C10 C9 C14 C15 -173.5(6) . .
O7 C9 C14 C15 11.2(9) . .
C13 C14 C15 O5 41.5(9) . .
C9 C14 C15 O5 -145.1(6) . .
C13 C14 C15 O6 -135.9(6) . .
C9 C14 C15 O6 37.5(9) . .
N3 C16 C17 C18 -0.5(11) . .
C16 C17 C18 C20 1.2(10) . .
C16 C17 C18 C19 -176.8(6) . .
C17 C18 C19 C19 172.6(9) . 2_464
C20 C18 C19 C19 -5.3(14) . 2_464
C17 C18 C20 C21 -0.5(10) . .
C19 C18 C20 C21 177.4(6) . .
C18 C20 C21 N3 -1.0(11) . .
N1 C22 C23 C24 -1.6(12) . .
C22 C23 C24 C25 -1.3(11) . .
C22 C23 C24 C27 176.2(6) . .
C23 C24 C25 C26 1.4(11) . .
C27 C24 C25 C26 -176.0(7) . .
C24 C25 C26 N1 1.3(12) . .
C25 C24 C27 C28 13.2(11) . .
C23 C24 C27 C28 -164.1(7) . .
C24 C27 C28 C29 175.3(6) . .
C27 C28 C29 C33 -173.0(7) . .
C27 C28 C29 C30 5.6(13) . .
C33 C29 C30 C31 0.3(10) . .
C28 C29 C30 C31 -178.4(7) . .
C29 C30 C31 N2 0.2(11) . .
N2 C32 C33 C29 1.9(11) . .
C30 C29 C33 C32 -1.3(10) . .
C28 C29 C33 C32 177.4(6) . .
N4 C34 C35 C36 -1.9(14) . .
C34 C35 C36 C37 2.3(13) . .
C34 C35 C36 C39 -178.0(8) . .
C35 C36 C37 C38 0.2(14) . .
C39 C36 C37 C38 -179.4(9) . .
C36 C37 C38 N4 -3.6(16) . .
C37 C36 C39 C39 -7.0(19) . 2_756
C35 C36 C39 C39 173.3(13) . 2_756
C23 C22 N1 C26 4.2(11) . .
C23 C22 N1 Mn2 -174.9(6) . .
C25 C26 N1 C22 -4.0(10) . .
C25 C26 N1 Mn2 175.0(5) . .
O1 Mn2 N1 C22 -49.6(5) 2_575 .
O2 Mn2 N1 C22 -144.2(5) . .
O5 Mn2 N1 C22 28.3(5) 2_565 .
N2 Mn2 N1 C22 -8(2) 1_454 .
O4 Mn2 N1 C22 140.5(5) . .
O1 Mn2 N1 C26 131.4(5) 2_575 .
O2 Mn2 N1 C26 36.8(5) . .
O5 Mn2 N1 C26 -150.7(5) 2_565 .
N2 Mn2 N1 C26 173.0(19) 1_454 .
O4 Mn2 N1 C26 -38.5(5) . .
C33 C32 N2 C31 -1.4(10) . .
C33 C32 N2 Mn2 162.4(5) . 1_656
C30 C31 N2 C32 0.3(10) . .
C30 C31 N2 Mn2 -164.2(5) . 1_656
C17 C16 N3 C21 -1.0(10) . .
C17 C16 N3 Mn1 166.2(5) . .
C20 C21 N3 C16 1.7(10) . .
C20 C21 N3 Mn1 -165.2(5) . .
O6 Mn1 N3 C16 -151.8(5) 2_565 .
O6 Mn1 N3 C16 28.2(5) . .
O4 Mn1 N3 C16 113.4(5) 2_565 .
O4 Mn1 N3 C16 -66.5(5) . .
N3 Mn1 N3 C16 10(100) 2_565 .
O6 Mn1 N3 C21 14.7(5) 2_565 .
O6 Mn1 N3 C21 -165.3(5) . .
O4 Mn1 N3 C21 -80.1(5) 2_565 .
O4 Mn1 N3 C21 99.9(5) . .
N3 Mn1 N3 C21 176(100) 2_565 .
C35 C34 N4 C38 -1.3(15) . .
C37 C38 N4 C34 4.1(16) . .
O2 C1 O1 Mn2 6.6(9) . 2_575
C2 C1 O1 Mn2 -172.4(4) . 2_575
O1 C1 O2 Mn2 -100.7(7) . .
C2 C1 O2 Mn2 78.3(7) . .
O1 Mn2 O2 C1 103.1(5) 2_575 .
O5 Mn2 O2 C1 62.8(13) 2_565 .
N1 Mn2 O2 C1 -172.7(5) . .
N2 Mn2 O2 C1 10.7(5) 1_454 .
O4 Mn2 O2 C1 -82.6(5) . .
O3 C8 O4 Mn1 61.3(8) . .
C7 C8 O4 Mn1 -114.9(5) . .
O3 C8 O4 Mn2 -95.7(6) . .
C7 C8 O4 Mn2 88.1(5) . .
O6 Mn1 O4 C8 -157.8(5) 2_565 .
O6 Mn1 O4 C8 22.2(5) . .
O4 Mn1 O4 C8 15(47) 2_565 .
N3 Mn1 O4 C8 -70.3(5) 2_565 .
N3 Mn1 O4 C8 109.7(5) . .
O6 Mn1 O4 Mn2 0.32(19) 2_565 .
O6 Mn1 O4 Mn2 -179.68(19) . .
O4 Mn1 O4 Mn2 173(41) 2_565 .
N3 Mn1 O4 Mn2 87.8(2) 2_565 .
N3 Mn1 O4 Mn2 -92.2(2) . .
O1 Mn2 O4 C8 15.4(10) 2_575 .
O2 Mn2 O4 C8 -14.9(4) . .
O5 Mn2 O4 C8 170.7(4) 2_565 .
N1 Mn2 O4 C8 77.2(4) . .
N2 Mn2 O4 C8 -105.4(4) 1_454 .
O1 Mn2 O4 Mn1 -144.7(7) 2_575 .
O2 Mn2 O4 Mn1 -175.0(2) . .
O5 Mn2 O4 Mn1 10.6(2) 2_565 .
N1 Mn2 O4 Mn1 -82.9(2) . .
N2 Mn2 O4 Mn1 94.5(2) 1_454 .
O6 C15 O5 Mn2 11.2(8) . 2_565
C14 C15 O5 Mn2 -166.1(4) . 2_565
O5 C15 O6 Mn1 -79.4(15) . .
C14 C15 O6 Mn1 97.9(13) . .
O6 Mn1 O6 C15 -63(100) 2_565 .
O4 Mn1 O6 C15 68.2(13) 2_565 .
O4 Mn1 O6 C15 -111.8(13) . .
N3 Mn1 O6 C15 -17.6(13) 2_565 .
N3 Mn1 O6 C15 162.4(13) . .
C10 C9 O7 C6 26.5(9) . .
C14 C9 O7 C6 -158.2(6) . .
C5 C6 O7 C9 -111.0(6) . .
C7 C6 O7 C9 77.9(7) . .
