#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054382.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_7054382
loop_
_publ_author_name
'Zhang, Daopeng'
'Zhuo, Shuping'
'Wang, Ping'
'Chen, Xia'
'Jiang, Jianzhuang'
_publ_section_title
;
 A new series of cyanide-bridged heterobimetallic
 FeIII--FeIII/MnIII/CuIIone-dimensional complexes: synthesis, crystal
 structures, and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              5470
_journal_paper_doi               10.1039/C4NJ00743C
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C39 H27 Br2 Cl2 Fe Mn N9 O4'
_chemical_formula_weight         1027.21
_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                102.5200(10)
_cell_angle_beta                 102.0700(10)
_cell_angle_gamma                104.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3171(7)
_cell_length_b                   11.5913(7)
_cell_length_c                   17.7730(16)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.712
_cell_measurement_theta_min      2.832
_cell_volume                     1923.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9625
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.5351
_exptl_absorpt_correction_T_min  0.4492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0344
_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)+(0.0506P)²+0.8598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5398
_reflns_number_total             6712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00743c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054379--7054383.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054382
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
Fe1 Fe -0.00367(4) 0.47850(4) 0.22989(3) 0.02370(12) Uani 1 1 d .
Mn1 Mn 0.48752(4) 0.45909(4) 0.20928(3) 0.02330(12) Uani 1 1 d .
Br1 Br 0.25133(4) 0.75628(5) 0.63924(2) 0.05668(14) Uani 1 1 d .
Br2 Br 0.16158(6) 0.97773(5) 0.56585(3) 0.07860(18) Uani 1 1 d .
Cl1 Cl 0.26635(11) -0.19657(9) 0.17367(8) 0.0601(3) Uani 1 1 d .
Cl2 Cl 0.63403(11) 1.05229(9) 0.12703(8) 0.0588(3) Uani 1 1 d .
O1 O 0.1287(3) 0.3523(2) 0.41489(15) 0.0534(7) Uani 1 1 d .
O2 O -0.0338(3) 0.8227(2) 0.25913(15) 0.0476(7) Uani 1 1 d .
O3 O 0.3669(2) 0.30607(19) 0.13598(12) 0.0296(5) Uani 1 1 d .
O4 O 0.5117(2) 0.52800(19) 0.12462(12) 0.0288(5) Uani 1 1 d .
N1 N 0.3009(3) 0.5368(3) 0.21566(17) 0.0330(6) Uani 1 1 d .
N2 N -0.3239(3) 0.3876(3) 0.21101(17) 0.0343(6) Uani 1 1 d .
N3 N 0.4494(3) 0.3930(2) 0.30133(15) 0.0293(6) Uani 1 1 d .
N4 N 0.6252(3) 0.6163(2) 0.29028(15) 0.0289(6) Uani 1 1 d .
N5 N 0.0601(3) 0.4741(2) 0.33657(15) 0.0284(6) Uani 1 1 d .
N6 N 0.0075(3) 0.6437(2) 0.28051(15) 0.0271(6) Uani 1 1 d .
N7 N 0.0028(3) 0.3030(2) 0.20550(16) 0.0300(6) Uani 1 1 d .
N8 N -0.0731(3) 0.5273(2) 0.13068(15) 0.0279(6) Uani 1 1 d .
N9 N 0.5417(8) 0.8464(7) 0.5341(5) 0.138(2) Uani 1 1 d .
C1 C 0.1887(3) 0.5225(3) 0.21882(18) 0.0265(7) Uani 1 1 d .
C2 C -0.2061(3) 0.4125(3) 0.21902(18) 0.0268(7) Uani 1 1 d .
C3 C 0.4098(3) 0.2765(3) 0.2961(2) 0.0337(8) Uani 1 1 d .
H3 H 0.4047 0.2551 0.3432 0.040 Uiso 1 1 calc R
C4 C 0.3725(3) 0.1758(3) 0.2237(2) 0.0314(7) Uani 1 1 d .
C5 C 0.3462(3) 0.1951(3) 0.14728(19) 0.0278(7) Uani 1 1 d .
C6 C 0.2910(3) 0.0899(3) 0.0802(2) 0.0361(8) Uani 1 1 d .
H6 H 0.2698 0.1002 0.0291 0.043 Uiso 1 1 calc R
C7 C 0.2675(4) -0.0285(3) 0.0885(2) 0.0436(9) Uani 1 1 d .
H7 H 0.2322 -0.0971 0.0431 0.052 Uiso 1 1 calc R
C8 C 0.2962(4) -0.0462(3) 0.1641(2) 0.0406(9) Uani 1 1 d .
C9 C 0.3456(4) 0.0534(3) 0.2309(2) 0.0399(8) Uani 1 1 d .
H9 H 0.3617 0.0409 0.2816 0.048 Uiso 1 1 calc R
C10 C 0.6582(3) 0.7206(3) 0.2742(2) 0.0342(8) Uani 1 1 d .
H10 H 0.7212 0.7884 0.3155 0.041 Uiso 1 1 calc R
C11 C 0.6085(3) 0.7444(3) 0.1992(2) 0.0311(7) Uani 1 1 d .
C12 C 0.5400(3) 0.6470(3) 0.12695(19) 0.0290(7) Uani 1 1 d .
C13 C 0.5060(3) 0.6793(3) 0.0554(2) 0.0350(8) Uani 1 1 d .
H13 H 0.4643 0.6166 0.0070 0.042 Uiso 1 1 calc R
C14 C 0.5332(3) 0.8016(3) 0.0553(2) 0.0401(9) Uani 1 1 d .
H14 H 0.5071 0.8210 0.0075 0.048 Uiso 1 1 calc R
C15 C 0.5997(4) 0.8966(3) 0.1269(2) 0.0413(9) Uani 1 1 d .
C16 C 0.6398(4) 0.8700(3) 0.1974(2) 0.0405(8) Uani 1 1 d .
H16 H 0.6879 0.9343 0.2444 0.049 Uiso 1 1 calc R
C17 C 0.4624(4) 0.4839(4) 0.3763(2) 0.0467(9) Uani 1 1 d .
H17A H 0.4275 0.4393 0.4120 0.056 Uiso 1 1 calc R
H17B H 0.4036 0.5345 0.3645 0.056 Uiso 1 1 calc R
C18 C 0.6074(4) 0.5676(4) 0.4188(2) 0.0576(11) Uani 1 1 d .
H18A H 0.6523 0.5263 0.4532 0.069 Uiso 1 1 calc R
H18B H 0.6018 0.6423 0.4535 0.069 Uiso 1 1 calc R
C19 C 0.7000(4) 0.6069(4) 0.3683(2) 0.0435(9) Uani 1 1 d .
H19A H 0.7687 0.6873 0.3983 0.052 Uiso 1 1 calc R
H19B H 0.7500 0.5475 0.3583 0.052 Uiso 1 1 calc R
C20 C 0.0890(3) 0.5861(3) 0.39563(19) 0.0290(7) Uani 1 1 d .
C21 C 0.1439(4) 0.6101(4) 0.4780(2) 0.0385(8) Uani 1 1 d .
H21 H 0.1640 0.5478 0.4990 0.046 Uiso 1 1 calc R
C22 C 0.1683(4) 0.7268(4) 0.52823(19) 0.0391(8) Uani 1 1 d .
C23 C 0.1359(4) 0.8188(3) 0.4975(2) 0.0396(8) Uani 1 1 d .
C24 C 0.0809(3) 0.7980(3) 0.4164(2) 0.0365(8) Uani 1 1 d .
H24 H 0.0587 0.8607 0.3968 0.044 Uiso 1 1 calc R
C25 C 0.0589(3) 0.6816(3) 0.36415(19) 0.0292(7) Uani 1 1 d .
C26 C 0.0812(3) 0.3688(3) 0.3504(2) 0.0336(8) Uani 1 1 d .
C27 C 0.0406(3) 0.2688(3) 0.2732(2) 0.0322(7) Uani 1 1 d .
C28 C 0.0452(4) 0.1504(3) 0.2703(3) 0.0441(9) Uani 1 1 d .
H28 H 0.0685 0.1286 0.3175 0.053 Uiso 1 1 calc R
C29 C 0.0151(4) 0.0647(3) 0.1974(3) 0.0481(10) Uani 1 1 d .
H29 H 0.0168 -0.0160 0.1944 0.058 Uiso 1 1 calc R
C30 C -0.0175(4) 0.1001(3) 0.1286(2) 0.0465(9) Uani 1 1 d .
H30 H -0.0355 0.0443 0.0785 0.056 Uiso 1 1 calc R
C31 C -0.0230(4) 0.2185(3) 0.1347(2) 0.0393(8) Uani 1 1 d .
H31 H -0.0457 0.2414 0.0878 0.047 Uiso 1 1 calc R
C32 C -0.0323(3) 0.7149(3) 0.23560(19) 0.0297(7) Uani 1 1 d .
C33 C -0.0818(3) 0.6446(3) 0.14876(19) 0.0293(7) Uani 1 1 d .
C34 C -0.1380(4) 0.6931(3) 0.0904(2) 0.0387(8) Uani 1 1 d .
H34 H -0.1431 0.7736 0.1046 0.046 Uiso 1 1 calc R
C35 C -0.1864(4) 0.6233(4) 0.0114(2) 0.0421(9) Uani 1 1 d .
H35 H -0.2239 0.6554 -0.0284 0.051 Uiso 1 1 calc R
C36 C -0.1781(4) 0.5050(4) -0.0072(2) 0.0418(9) Uani 1 1 d .
H36 H -0.2106 0.4552 -0.0602 0.050 Uiso 1 1 calc R
C37 C -0.1210(4) 0.4604(3) 0.05324(19) 0.0361(8) Uani 1 1 d .
H37 H -0.1156 0.3800 0.0396 0.043 Uiso 1 1 calc R
C38 C 0.4295(7) 0.8455(6) 0.3890(4) 0.104(2) Uani 1 1 d .
H38A H 0.5034 0.8841 0.3686 0.156 Uiso 1 1 calc R
H38B H 0.3660 0.8931 0.3904 0.156 Uiso 1 1 calc R
H38C H 0.3803 0.7623 0.3548 0.156 Uiso 1 1 calc R
C39 C 0.4870(8) 0.8412(7) 0.4677(6) 0.109(2) 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N5 Fe1 N6 83.37(11) . .
N5 Fe1 C1 91.93(12) . .
N6 Fe1 C1 95.42(12) . .
N5 Fe1 C2 96.63(11) . .
N6 Fe1 C2 92.99(12) . .
C1 Fe1 C2 168.63(13) . .
N5 Fe1 N7 81.84(11) . .
N6 Fe1 N7 165.21(11) . .
C1 Fe1 N7 84.83(11) . .
C2 Fe1 N7 88.99(11) . .
N5 Fe1 N8 165.01(11) . .
N6 Fe1 N8 81.70(11) . .
C1 Fe1 N8 90.86(11) . .
C2 Fe1 N8 82.79(11) . .
N7 Fe1 N8 113.09(11) . .
O4 Mn1 O3 91.16(9) . .
O4 Mn1 N3 175.02(10) . .
O3 Mn1 N3 89.68(10) . .
O4 Mn1 N4 90.75(10) . .
O3 Mn1 N4 176.09(10) . .
N3 Mn1 N4 88.72(11) . .
O4 Mn1 N2 93.14(10) . 1_655
O3 Mn1 N2 90.64(10) . 1_655
N3 Mn1 N2 91.76(10) . 1_655
N4 Mn1 N2 85.85(10) . 1_655
O4 Mn1 N1 89.07(9) . .
O3 Mn1 N1 91.82(10) . .
N3 Mn1 N1 85.99(10) . .
N4 Mn1 N1 91.62(10) . .
N2 Mn1 N1 176.65(10) 1_655 .
C5 O3 Mn1 126.63(19) . .
C12 O4 Mn1 126.92(19) . .
C1 N1 Mn1 150.1(3) . .
C2 N2 Mn1 146.8(3) . 1_455
C3 N3 C17 119.2(3) . .
C3 N3 Mn1 123.3(2) . .
C17 N3 Mn1 117.5(2) . .
C10 N4 C19 119.1(3) . .
C10 N4 Mn1 122.5(2) . .
C19 N4 Mn1 118.2(2) . .
C26 N5 C20 125.3(3) . .
C26 N5 Fe1 119.6(2) . .
C20 N5 Fe1 115.0(2) . .
C32 N6 C25 125.1(3) . .
C32 N6 Fe1 119.6(2) . .
C25 N6 Fe1 115.2(2) . .
C31 N7 C27 117.5(3) . .
C31 N7 Fe1 130.2(2) . .
C27 N7 Fe1 112.3(2) . .
C37 N8 C33 117.1(3) . .
C37 N8 Fe1 130.6(2) . .
C33 N8 Fe1 112.1(2) . .
N1 C1 Fe1 172.3(3) . .
N2 C2 Fe1 171.8(3) . .
N3 C3 C4 125.7(3) . .
N3 C3 H3 117.2 . .
C4 C3 H3 117.2 . .
C5 C4 C9 120.1(3) . .
C5 C4 C3 121.8(3) . .
C9 C4 C3 117.6(3) . .
O3 C5 C6 118.8(3) . .
O3 C5 C4 123.4(3) . .
C6 C5 C4 117.8(3) . .
C7 C6 C5 121.2(3) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.4(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.2(3) . .
C9 C8 Cl1 119.9(3) . .
C7 C8 Cl1 119.9(3) . .
C8 C9 C4 120.3(3) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
N4 C10 C11 127.0(3) . .
N4 C10 H10 116.5 . .
C11 C10 H10 116.5 . .
C12 C11 C16 119.5(3) . .
C12 C11 C10 122.2(3) . .
C16 C11 C10 118.1(3) . .
O4 C12 C13 119.5(3) . .
O4 C12 C11 122.3(3) . .
C13 C12 C11 118.2(3) . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 120.1(3) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.8(3) . .
C16 C15 Cl2 119.1(3) . .
C14 C15 Cl2 120.1(3) . .
C15 C16 C11 120.1(3) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
N3 C17 C18 114.4(3) . .
N3 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
N3 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C17 C18 C19 117.4(3) . .
C17 C18 H18A 108.0 . .
C19 C18 H18A 108.0 . .
C17 C18 H18B 108.0 . .
C19 C18 H18B 108.0 . .
H18A C18 H18B 107.2 . .
N4 C19 C18 114.3(3) . .
N4 C19 H19A 108.7 . .
C18 C19 H19A 108.7 . .
N4 C19 H19B 108.7 . .
C18 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C21 C20 N5 126.7(3) . .
C21 C20 C25 119.9(3) . .
N5 C20 C25 113.3(3) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.5(3) . .
C21 C22 Br1 117.6(3) . .
C23 C22 Br1 122.0(3) . .
C24 C23 C22 121.5(3) . .
C24 C23 Br2 117.3(3) . .
C22 C23 Br2 121.1(3) . .
C23 C24 C25 119.1(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C24 C25 N6 127.6(3) . .
C24 C25 C20 119.5(3) . .
N6 C25 C20 112.9(3) . .
O1 C26 N5 128.0(3) . .
O1 C26 C27 121.6(3) . .
N5 C26 C27 110.4(3) . .
N7 C27 C28 121.9(3) . .
N7 C27 C26 115.7(3) . .
C28 C27 C26 122.4(3) . .
C29 C28 C27 119.6(4) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 118.8(3) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
C31 C30 C29 119.3(4) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
N7 C31 C30 122.8(4) . .
N7 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
O2 C32 N6 127.7(3) . .
O2 C32 C33 121.6(3) . .
N6 C32 C33 110.7(3) . .
N8 C33 C34 121.8(3) . .
N8 C33 C32 115.8(3) . .
C34 C33 C32 122.4(3) . .
C35 C34 C33 120.2(3) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C36 C35 C34 118.3(3) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C35 C36 C37 119.4(3) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
N8 C37 C36 123.1(3) . .
N8 C37 H37 118.4 . .
C36 C37 H37 118.4 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N9 C39 C38 174.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.889(3) .
Fe1 N6 1.893(3) .
Fe1 C1 1.980(3) .
Fe1 C2 1.982(3) .
Fe1 N7 2.008(3) .
Fe1 N8 2.014(3) .
Mn1 O4 1.881(2) .
Mn1 O3 1.890(2) .
Mn1 N3 2.019(3) .
Mn1 N4 2.020(3) .
Mn1 N2 2.301(3) 1_655
Mn1 N1 2.340(3) .
Br1 C22 1.896(3) .
Br2 C23 1.893(3) .
Cl1 C8 1.741(3) .
Cl2 C15 1.746(3) .
O1 C26 1.225(4) .
O2 C32 1.234(4) .
O3 C5 1.315(4) .
O4 C12 1.324(4) .
N1 C1 1.142(4) .
N2 C2 1.144(4) .
N2 Mn1 2.301(3) 1_455
N3 C3 1.282(4) .
N3 C17 1.466(4) .
N4 C10 1.280(4) .
N4 C19 1.481(4) .
N5 C26 1.356(4) .
N5 C20 1.399(4) .
N6 C32 1.346(4) .
N6 C25 1.397(4) .
N7 C31 1.343(4) .
N7 C27 1.360(4) .
N8 C37 1.340(4) .
N8 C33 1.359(4) .
N9 C39 1.178(9) .
C3 C4 1.441(5) .
C3 H3 0.9300 .
C4 C5 1.406(4) .
C4 C9 1.413(5) .
C5 C6 1.399(5) .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 C8 1.386(5) .
C7 H7 0.9300 .
C8 C9 1.361(5) .
C9 H9 0.9300 .
C10 C11 1.434(5) .
C10 H10 0.9300 .
C11 C12 1.415(4) .
C11 C16 1.417(5) .
C12 C13 1.403(5) .
C13 C14 1.372(5) .
C13 H13 0.9300 .
C14 C15 1.392(5) .
C14 H14 0.9300 .
C15 C16 1.362(5) .
C16 H16 0.9300 .
C17 C18 1.486(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.495(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.392(5) .
C20 C25 1.417(4) .
C21 C22 1.377(5) .
C21 H21 0.9300 .
C22 C23 1.381(5) .
C23 C24 1.376(5) .
C24 C25 1.395(5) .
C24 H24 0.9300 .
C26 C27 1.490(5) .
C27 C28 1.375(5) .
C28 C29 1.370(6) .
C28 H28 0.9300 .
C29 C30 1.376(6) .
C29 H29 0.9300 .
C30 C31 1.370(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.489(5) .
C33 C34 1.378(4) .
C34 C35 1.370(5) .
C34 H34 0.9300 .
C35 C36 1.368(5) .
C35 H35 0.9300 .
C36 C37 1.379(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.418(10) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
