#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054381.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_7054381
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            'C37 H27 Br4 Fe Mn N8 O6'
_chemical_formula_weight         1110.06
_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                105.308(3)
_cell_angle_beta                 102.816(4)
_cell_angle_gamma                101.004(3)
_cell_formula_units_Z            2
_cell_length_a                   10.512(2)
_cell_length_b                   11.550(3)
_cell_length_c                   18.177(4)
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.123
_cell_measurement_theta_min      2.590
_cell_volume                     2001.3(8)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10038
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.2414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0478
_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)+(0.0702P)²+5.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                5451
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00743c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7054379--7054383.cif.'
_cod_original_cell_volume        2001.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054381
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
N2 N -0.0182(5) 0.6934(4) 0.2958(3) 0.0350(11) Uani 1 1 d .
Fe1 Fe 0.26847(7) 0.74946(7) 0.27075(4) 0.02356(18) Uani 1 1 d .
Mn1 Mn 0.78570(8) 0.76049(7) 0.30050(4) 0.02429(19) Uani 1 1 d .
Br1 Br 0.08777(8) 0.58862(7) -0.14061(4) 0.0534(2) Uani 1 1 d .
Br2 Br 0.03694(11) 0.87191(8) -0.08206(4) 0.0754(3) Uani 1 1 d .
Br3 Br 0.58095(7) 0.12410(6) 0.32248(5) 0.0565(2) Uani 1 1 d .
Br4 Br 1.01106(6) 1.43588(5) 0.36659(4) 0.04168(18) Uani 1 1 d .
O1 O 0.8803(4) 0.9118(3) 0.3812(2) 0.0296(8) Uani 1 1 d .
O2 O 0.7481(4) 0.6741(3) 0.3713(2) 0.0321(9) Uani 1 1 d .
O3 O 0.1774(5) 1.0521(4) 0.2262(2) 0.0501(12) Uani 1 1 d .
O4 O 0.2358(6) 0.4373(4) 0.0974(3) 0.0617(14) Uani 1 1 d .
O5 O 0.376(2) 0.235(2) 0.0645(9) 0.344(13) Uani 1 1 d .
O6 O 0.504(3) 0.958(3) 0.0948(15) 0.400(14) Uani 1 1 d .
N1 N 0.5798(5) 0.8174(5) 0.2902(3) 0.0364(11) Uani 1 1 d .
N3 N 0.2308(4) 0.6356(4) 0.1672(3) 0.0273(10) Uani 1 1 d .
N4 N 0.2171(4) 0.8575(4) 0.2138(2) 0.0268(10) Uani 1 1 d .
N5 N 0.3088(4) 0.6019(4) 0.3022(3) 0.0291(10) Uani 1 1 d .
N6 N 0.2930(4) 0.8997(4) 0.3644(2) 0.0266(10) Uani 1 1 d .
N7 N 0.6837(5) 0.6114(4) 0.2062(3) 0.0309(10) Uani 1 1 d .
N8 N 0.8161(5) 0.8337(4) 0.2159(3) 0.0321(10) Uani 1 1 d .
C1 C 0.4653(6) 0.7995(5) 0.2829(3) 0.0272(11) Uani 1 1 d .
C2 C 0.0862(6) 0.7041(5) 0.2848(3) 0.0287(12) Uani 1 1 d .
C3 C 0.1903(5) 0.6812(5) 0.1045(3) 0.0283(11) Uani 1 1 d .
C4 C 0.1802(6) 0.8046(5) 0.1305(3) 0.0316(12) Uani 1 1 d .
C5 C 0.1363(7) 0.8618(6) 0.0737(3) 0.0395(14) Uani 1 1 d .
H5 H 0.1278 0.9427 0.0898 0.047 Uiso 1 1 calc R
C6 C 0.1056(7) 0.7955(6) -0.0069(4) 0.0445(16) Uani 1 1 d .
C7 C 0.1207(6) 0.6754(6) -0.0315(3) 0.0371(14) Uani 1 1 d .
C8 C 0.1609(6) 0.6181(6) 0.0237(3) 0.0380(14) Uani 1 1 d .
H8 H 0.1685 0.5370 0.0069 0.046 Uiso 1 1 calc R
C9 C 0.2120(6) 0.9726(5) 0.2539(3) 0.0304(12) Uani 1 1 d .
C10 C 0.2539(5) 0.9930(5) 0.3416(3) 0.0291(12) Uani 1 1 d .
C11 C 0.2473(6) 1.0998(6) 0.3959(3) 0.0368(13) Uani 1 1 d .
H11 H 0.2181 1.1615 0.3783 0.044 Uiso 1 1 calc R
C12 C 0.2845(6) 1.1143(6) 0.4765(3) 0.0410(15) Uani 1 1 d .
H12 H 0.2809 1.1854 0.5138 0.049 Uiso 1 1 calc R
C13 C 0.3271(6) 1.0202(6) 0.4998(3) 0.0408(14) Uani 1 1 d .
H13 H 0.3549 1.0279 0.5536 0.049 Uiso 1 1 calc R
C14 C 0.3281(6) 0.9143(6) 0.4428(3) 0.0370(13) Uani 1 1 d .
H14 H 0.3541 0.8505 0.4592 0.044 Uiso 1 1 calc R
C15 C 0.2474(6) 0.5194(5) 0.1589(3) 0.0366(13) Uani 1 1 d .
C16 C 0.2856(6) 0.5005(5) 0.2385(3) 0.0327(12) Uani 1 1 d .
C17 C 0.2960(7) 0.3863(6) 0.2449(4) 0.0456(16) Uani 1 1 d .
H17 H 0.2742 0.3176 0.1995 0.055 Uiso 1 1 calc R
C18 C 0.3393(6) 0.3750(6) 0.3199(4) 0.0476(17) Uani 1 1 d .
H18 H 0.3470 0.2990 0.3261 0.057 Uiso 1 1 calc R
C19 C 0.3708(7) 0.4810(6) 0.3857(4) 0.0454(16) Uani 1 1 d .
H19 H 0.4029 0.4775 0.4368 0.054 Uiso 1 1 calc R
C20 C 0.3544(6) 0.5899(6) 0.3746(4) 0.0394(14) Uani 1 1 d .
H20 H 0.3757 0.6597 0.4193 0.047 Uiso 1 1 calc R
C21 C 0.6611(5) 0.4645(5) 0.2802(3) 0.0301(12) Uani 1 1 d .
C22 C 0.7103(5) 0.5534(5) 0.3575(3) 0.0285(12) Uani 1 1 d .
C23 C 0.7189(6) 0.5086(6) 0.4227(4) 0.0362(13) Uani 1 1 d .
H23 H 0.7500 0.5648 0.4741 0.043 Uiso 1 1 calc R
C24 C 0.6820(6) 0.3820(6) 0.4116(4) 0.0416(15) Uani 1 1 d .
H24 H 0.6898 0.3540 0.4555 0.050 Uiso 1 1 calc R
C25 C 0.6336(6) 0.2973(5) 0.3356(4) 0.0377(14) Uani 1 1 d .
C26 C 0.6226(6) 0.3365(5) 0.2703(4) 0.0370(13) Uani 1 1 d .
H26 H 0.5897 0.2786 0.2194 0.044 Uiso 1 1 calc R
C27 C 0.6454(6) 0.5005(5) 0.2082(3) 0.0337(13) Uani 1 1 d .
H27 H 0.6042 0.4375 0.1597 0.040 Uiso 1 1 calc R
C28 C 0.8979(5) 1.0482(5) 0.3018(3) 0.0303(12) Uani 1 1 d .
C29 C 0.9060(5) 1.0247(5) 0.3755(3) 0.0277(11) Uani 1 1 d .
C30 C 0.9462(6) 1.1277(5) 0.4452(3) 0.0322(12) Uani 1 1 d .
H30 H 0.9525 1.1142 0.4939 0.039 Uiso 1 1 calc R
C31 C 0.9765(5) 1.2475(5) 0.4432(3) 0.0326(12) Uani 1 1 d .
H31 H 1.0016 1.3142 0.4900 0.039 Uiso 1 1 calc R
C32 C 0.9695(6) 1.2689(5) 0.3699(4) 0.0329(13) Uani 1 1 d .
C33 C 0.9323(6) 1.1724(5) 0.3009(4) 0.0348(13) Uani 1 1 d .
H33 H 0.9295 1.1879 0.2530 0.042 Uiso 1 1 calc R
C34 C 0.8602(6) 0.9503(5) 0.2268(3) 0.0339(13) Uani 1 1 d .
H34 H 0.8685 0.9734 0.1825 0.041 Uiso 1 1 calc R
C35 C 0.6612(8) 0.6378(6) 0.1296(4) 0.056(2) Uani 1 1 d .
H35 H 0.6645 0.5620 0.0910 0.067 Uiso 1 1 calc R
C36 C 0.7868(8) 0.7364(6) 0.1366(4) 0.0499(17) Uani 1 1 d .
H36 H 0.8616 0.6969 0.1403 0.060 Uiso 1 1 calc R
C37' C 0.777(2) 0.775(2) 0.0706(12) 0.104(7) Uani 0.50 1 d P
H37A H 0.7186 0.8295 0.0706 0.156 Uiso 0.50 1 calc PR
H37B H 0.7413 0.7042 0.0233 0.156 Uiso 0.50 1 calc PR
H37C H 0.8656 0.8192 0.0720 0.156 Uiso 0.50 1 calc PR
C37 C 0.545(2) 0.655(2) 0.1003(12) 0.095(6) Uani 0.50 1 d P
H37D H 0.4913 0.5833 0.0563 0.142 Uiso 0.50 1 calc PR
H37E H 0.5585 0.7267 0.0823 0.142 Uiso 0.50 1 calc PR
H37F H 0.4989 0.6695 0.1406 0.142 Uiso 0.50 1 calc PR
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'
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
C2 N2 Mn1 151.6(4) . 1_455
N3 Fe1 N4 83.24(18) . .
N3 Fe1 C2 97.7(2) . .
N4 Fe1 C2 91.8(2) . .
N3 Fe1 C1 92.9(2) . .
N4 Fe1 C1 97.2(2) . .
C2 Fe1 C1 166.9(2) . .
N3 Fe1 N6 164.85(18) . .
N4 Fe1 N6 81.62(18) . .
C2 Fe1 N6 82.5(2) . .
C1 Fe1 N6 89.37(19) . .
N3 Fe1 N5 81.70(18) . .
N4 Fe1 N5 164.90(18) . .
C2 Fe1 N5 89.2(2) . .
C1 Fe1 N5 84.64(19) . .
N6 Fe1 N5 113.43(18) . .
O1 Mn1 O2 94.69(16) . .
O1 Mn1 N7 173.38(17) . .
O2 Mn1 N7 91.63(17) . .
O1 Mn1 N8 91.70(17) . .
O2 Mn1 N8 173.59(18) . .
N7 Mn1 N8 82.01(18) . .
O1 Mn1 N2 93.68(17) . 1_655
O2 Mn1 N2 92.21(17) . 1_655
N7 Mn1 N2 88.02(18) . 1_655
N8 Mn1 N2 86.79(18) . 1_655
O1 Mn1 N1 91.33(17) . .
O2 Mn1 N1 90.97(17) . .
N7 Mn1 N1 86.60(18) . .
N8 Mn1 N1 89.46(18) . .
N2 Mn1 N1 173.82(17) 1_655 .
C29 O1 Mn1 128.3(3) . .
C22 O2 Mn1 128.6(3) . .
C1 N1 Mn1 154.6(4) . .
C15 N3 C3 125.0(5) . .
C15 N3 Fe1 119.4(4) . .
C3 N3 Fe1 115.6(3) . .
C9 N4 C4 125.7(4) . .
C9 N4 Fe1 119.8(3) . .
C4 N4 Fe1 114.4(3) . .
C20 N5 C16 116.7(5) . .
C20 N5 Fe1 130.9(4) . .
C16 N5 Fe1 112.4(3) . .
C14 N6 C10 117.7(5) . .
C14 N6 Fe1 129.8(4) . .
C10 N6 Fe1 112.1(3) . .
C27 N7 C35 121.0(5) . .
C27 N7 Mn1 125.3(4) . .
C35 N7 Mn1 113.6(4) . .
C34 N8 C36 122.3(5) . .
C34 N8 Mn1 125.1(4) . .
C36 N8 Mn1 112.6(4) . .
N1 C1 Fe1 173.5(5) . .
N2 C2 Fe1 171.5(5) . .
C8 C3 N3 126.8(5) . .
C8 C3 C4 120.3(5) . .
N3 C3 C4 112.9(5) . .
N4 C4 C5 126.8(5) . .
N4 C4 C3 113.8(5) . .
C5 C4 C3 119.4(5) . .
C6 C5 C4 119.0(5) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C7 C6 C5 121.0(5) . .
C7 C6 Br2 121.1(4) . .
C5 C6 Br2 117.9(5) . .
C8 C7 C6 120.2(5) . .
C8 C7 Br1 118.8(4) . .
C6 C7 Br1 120.9(4) . .
C7 C8 C3 120.1(5) . .
C7 C8 H8 119.9 . .
C3 C8 H8 119.9 . .
O3 C9 N4 128.0(5) . .
O3 C9 C10 122.3(5) . .
N4 C9 C10 109.8(4) . .
N6 C10 C11 122.1(5) . .
N6 C10 C9 116.5(5) . .
C11 C10 C9 121.4(5) . .
C12 C11 C10 119.7(6) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 118.1(5) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 119.6(5) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
N6 C14 C13 122.8(6) . .
N6 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
O4 C15 N3 128.1(5) . .
O4 C15 C16 121.4(5) . .
N3 C15 C16 110.5(5) . .
N5 C16 C17 123.0(5) . .
N5 C16 C15 115.7(5) . .
C17 C16 C15 121.3(5) . .
C16 C17 C18 119.2(6) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C17 C18 C19 117.9(6) . .
C17 C18 H18 121.1 . .
C19 C18 H18 121.1 . .
C20 C19 C18 119.5(6) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
N5 C20 C19 123.5(6) . .
N5 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C26 C21 C22 120.4(5) . .
C26 C21 C27 117.3(5) . .
C22 C21 C27 122.3(5) . .
O2 C22 C23 118.7(5) . .
O2 C22 C21 123.8(5) . .
C23 C22 C21 117.5(5) . .
C24 C23 C22 121.1(6) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C23 120.2(6) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 120.8(5) . .
C26 C25 Br3 120.0(5) . .
C24 C25 Br3 119.1(5) . .
C25 C26 C21 119.9(6) . .
C25 C26 H26 120.1 . .
C21 C26 H26 120.1 . .
N7 C27 C21 125.5(5) . .
N7 C27 H27 117.3 . .
C21 C27 H27 117.3 . .
C33 C28 C29 119.7(5) . .
C33 C28 C34 117.4(5) . .
C29 C28 C34 122.8(5) . .
O1 C29 C30 118.9(5) . .
O1 C29 C28 123.1(5) . .
C30 C29 C28 117.9(5) . .
C31 C30 C29 121.7(5) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 119.6(5) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 C31 120.9(5) . .
C33 C32 Br4 119.2(4) . .
C31 C32 Br4 119.9(4) . .
C32 C33 C28 120.2(5) . .
C32 C33 H33 119.9 . .
C28 C33 H33 119.9 . .
N8 C34 C28 125.6(5) . .
N8 C34 H34 117.2 . .
C28 C34 H34 117.2 . .
C37 C35 N7 117.5(11) . .
C37 C35 C36 116.7(11) . .
N7 C35 C36 106.9(5) . .
C37 C35 H35 104.8 . .
N7 C35 H35 104.8 . .
C36 C35 H35 104.8 . .
C37' C36 N8 117.8(10) . .
C37' C36 C35 113.4(10) . .
N8 C36 C35 105.6(5) . .
C37' C36 H36 106.4 . .
N8 C36 H36 106.4 . .
C35 C36 H36 106.4 . .
C36 C37' H37A 109.5 . .
C36 C37' H37B 109.5 . .
H37A C37' H37B 109.5 . .
C36 C37' H37C 109.5 . .
H37A C37' H37C 109.5 . .
H37B C37' H37C 109.5 . .
C35 C37 H37D 109.5 . .
C35 C37 H37E 109.5 . .
H37D C37 H37E 109.5 . .
C35 C37 H37F 109.5 . .
H37D C37 H37F 109.5 . .
H37E C37 H37F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C2 1.149(7) .
N2 Mn1 2.347(5) 1_455
Fe1 N3 1.895(4) .
Fe1 N4 1.902(4) .
Fe1 C2 1.979(6) .
Fe1 C1 1.984(6) .
Fe1 N6 2.013(4) .
Fe1 N5 2.023(4) .
Mn1 O1 1.879(4) .
Mn1 O2 1.886(4) .
Mn1 N7 1.993(5) .
Mn1 N8 1.995(4) .
Mn1 N2 2.347(5) 1_655
Mn1 N1 2.362(5) .
Br1 C7 1.889(6) .
Br2 C6 1.900(6) .
Br3 C25 1.905(6) .
Br4 C32 1.914(5) .
O1 C29 1.318(6) .
O2 C22 1.313(6) .
O3 C9 1.232(6) .
O4 C15 1.224(7) .
N1 C1 1.153(7) .
N3 C15 1.360(7) .
N3 C3 1.394(7) .
N4 C9 1.354(7) .
N4 C4 1.406(7) .
N5 C20 1.350(7) .
N5 C16 1.351(7) .
N6 C14 1.345(7) .
N6 C10 1.353(7) .
N7 C27 1.281(7) .
N7 C35 1.481(8) .
N8 C34 1.283(7) .
N8 C36 1.500(7) .
C3 C8 1.391(8) .
C3 C4 1.410(8) .
C4 C5 1.407(8) .
C5 C6 1.394(8) .
C5 H5 0.9300 .
C6 C7 1.392(9) .
C7 C8 1.376(8) .
C8 H8 0.9300 .
C9 C10 1.497(8) .
C10 C11 1.386(8) .
C11 C12 1.385(8) .
C11 H11 0.9300 .
C12 C13 1.381(9) .
C12 H12 0.9300 .
C13 C14 1.382(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.498(8) .
C16 C17 1.377(8) .
C17 C18 1.388(9) .
C17 H17 0.9300 .
C18 C19 1.390(10) .
C18 H18 0.9300 .
C19 C20 1.362(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.408(8) .
C21 C22 1.417(8) .
C21 C27 1.458(8) .
C22 C23 1.405(8) .
C23 C24 1.386(8) .
C23 H23 0.9300 .
C24 C25 1.382(9) .
C24 H24 0.9300 .
C25 C26 1.368(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.417(8) .
C28 C29 1.422(7) .
C28 C34 1.438(8) .
C29 C30 1.404(8) .
C30 C31 1.372(8) .
C30 H30 0.9300 .
C31 C32 1.406(8) .
C31 H31 0.9300 .
C32 C33 1.359(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C37 1.30(2) .
C35 C36 1.527(10) .
C35 H35 0.9800 .
C36 C37' 1.38(2) .
C36 H36 0.9800 .
C37' H37A 0.9600 .
C37' H37B 0.9600 .
C37' H37C 0.9600 .
C37 H37D 0.9600 .
C37 H37E 0.9600 .
C37 H37F 0.9600 .
