#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:25:57 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239354.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_7239354
loop_
_publ_author_name
'Singh, Divya Pratap'
'Allam, Bharat Kumar'
'Singh, Krishna Nand'
'Singh, Vinod Prasad'
_publ_section_title
;
 A binuclear Mn(ii) complex as an efficient catalyst for transamidation of
 carboxamides with amines
;
_journal_issue                   3
_journal_name_full               'RSC Adv.'
_journal_page_first              1155
_journal_paper_doi               10.1039/C3RA45176C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C26 H20 N6 O2'
_chemical_formula_weight         448.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                115.226(10)
_cell_angle_beta                 101.302(8)
_cell_angle_gamma                98.774(9)
_cell_formula_units_Z            4
_cell_length_a                   10.0000(10)
_cell_length_b                   15.6555(16)
_cell_length_c                   16.5447(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2214.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.0766
_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)+(0.0091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2473
_reflns_number_total             11941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45176c.txt
_cod_data_source_block           d-18
_cod_original_cell_volume        2214.9(4)
_cod_database_code               7239354
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
C41 C 0.0325(6) 0.6630(4) 0.3425(4) 0.0641(18) Uani 1 1 d .
H41 H 0.0113 0.7227 0.3578 0.077 Uiso 1 1 calc R
N6 N 0.6073(4) 0.9489(3) 0.4090(3) 0.0411(12) Uani 1 1 d U
H6A H 0.5896 1.0051 0.4268 0.049 Uiso 1 1 calc R
N3 N 0.9229(4) 1.0293(3) 0.5928(3) 0.0411(12) Uani 1 1 d .
H3A H 0.9427 0.9737 0.5748 0.049 Uiso 1 1 calc R
O1 O 0.7706(4) 1.1133(2) 0.5592(2) 0.0558(11) Uani 1 1 d .
N2 N 1.0074(4) 1.1102(3) 0.6731(3) 0.0369(11) Uani 1 1 d .
O2 O 0.7606(3) 0.8643(2) 0.4411(2) 0.0524(11) Uani 1 1 d .
N9 N 0.8403(4) 0.4564(3) 0.4090(3) 0.0410(12) Uani 1 1 d .
H9A H 0.8180 0.5112 0.4271 0.049 Uiso 1 1 calc R
O3 O 1.0039(3) 0.3780(2) 0.4393(2) 0.0536(11) Uani 1 1 d .
C26 C 0.7238(5) 0.9388(4) 0.4578(4) 0.0408(14) Uani 1 1 d .
N5 N 0.5177(4) 0.8682(3) 0.3308(3) 0.0430(12) Uani 1 1 d .
N4 N 0.4418(4) 1.0537(3) 0.3799(3) 0.0495(13) Uani 1 1 d .
C18 C 0.3649(5) 0.9706(4) 0.3018(4) 0.0368(14) Uani 1 1 d .
N1 N 1.0799(4) 0.9271(3) 0.6371(3) 0.0494(13) Uani 1 1 d .
C13 C 0.8077(5) 1.0392(4) 0.5426(4) 0.0382(14) Uani 1 1 d .
C5 C 1.1625(5) 1.0123(4) 0.7098(4) 0.0373(14) Uani 1 1 d .
N7 N 0.6699(4) 0.5547(3) 0.3749(3) 0.0488(13) Uani 1 1 d .
N8 N 0.7543(4) 0.3744(3) 0.3300(3) 0.0410(11) Uani 1 1 d .
C6 C 1.1144(5) 1.1026(4) 0.7255(4) 0.0349(13) Uani 1 1 d .
C31 C 0.5969(5) 0.4729(4) 0.2968(4) 0.0379(14) Uani 1 1 d .
C20 C 0.3198(5) 0.7848(3) 0.2005(4) 0.0356(14) Uani 1 1 d .
C19 C 0.4077(5) 0.8789(4) 0.2844(4) 0.0377(14) Uani 1 1 d .
C39 C 0.9601(5) 0.4501(4) 0.4579(4) 0.0372(13) Uani 1 1 d .
C7 C 1.1945(5) 1.1959(4) 0.8090(4) 0.0349(13) Uani 1 1 d .
C33 C 0.5603(5) 0.2875(3) 0.1967(4) 0.0365(14) Uani 1 1 d .
C32 C 0.6443(5) 0.3837(4) 0.2816(4) 0.0364(13) Uani 1 1 d .
C15 C 0.2982(6) 1.1430(4) 0.3334(4) 0.0593(18) Uani 1 1 d .
H15 H 0.2787 1.2027 0.3453 0.071 Uiso 1 1 calc R
C14 C 0.4079(6) 1.1369(4) 0.3935(4) 0.0538(16) Uani 1 1 d .
H14 H 0.4618 1.1942 0.4468 0.065 Uiso 1 1 calc R
C34 C 0.4230(5) 0.2447(4) 0.1864(4) 0.0517(15) Uani 1 1 d .
H34 H 0.3800 0.2753 0.2320 0.062 Uiso 1 1 calc R
C17 C 0.2532(5) 0.9715(4) 0.2394(4) 0.0516(16) Uani 1 1 d .
H17 H 0.2009 0.9136 0.1862 0.062 Uiso 1 1 calc R
C27 C 0.6325(5) 0.6370(4) 0.3870(4) 0.0534(16) Uani 1 1 d .
H27 H 0.6832 0.6943 0.4414 0.064 Uiso 1 1 calc R
C35 C 0.3485(6) 0.1567(4) 0.1089(4) 0.0574(16) Uani 1 1 d .
H35 H 0.2562 0.1281 0.1031 0.069 Uiso 1 1 calc R
C29 C 0.4505(6) 0.5581(4) 0.2474(4) 0.0615(18) Uani 1 1 d .
H29 H 0.3747 0.5583 0.2047 0.074 Uiso 1 1 calc R
C28 C 0.5258(6) 0.6437(4) 0.3261(4) 0.0561(17) Uani 1 1 d .
H28 H 0.5054 0.7031 0.3374 0.067 Uiso 1 1 calc R
C16 C 0.2183(6) 1.0580(4) 0.2553(4) 0.070(2) Uani 1 1 d .
H16 H 0.1417 1.0588 0.2137 0.084 Uiso 1 1 calc R
C38 C 0.6216(5) 0.2409(4) 0.1278(4) 0.0524(15) Uani 1 1 d .
H38 H 0.7139 0.2692 0.1332 0.063 Uiso 1 1 calc R
C21 C 0.1844(6) 0.7441(4) 0.1943(4) 0.0577(17) Uani 1 1 d .
H21 H 0.1455 0.7751 0.2422 0.069 Uiso 1 1 calc R
C30 C 0.4861(5) 0.4712(4) 0.2307(4) 0.0504(16) Uani 1 1 d .
H30 H 0.4370 0.4133 0.1765 0.060 Uiso 1 1 calc R
C3 C 1.3290(6) 0.9311(4) 0.7489(4) 0.0619(18) Uani 1 1 d .
H3 H 1.4126 0.9325 0.7864 0.074 Uiso 1 1 calc R
C11 C 1.3217(5) 1.3642(4) 0.8764(4) 0.0552(16) Uani 1 1 d .
H11 H 1.3603 1.4172 0.8686 0.066 Uiso 1 1 calc R
C2 C 1.2434(6) 0.8450(4) 0.6756(5) 0.0646(19) Uani 1 1 d .
H2 H 1.2675 0.7864 0.6626 0.077 Uiso 1 1 calc R
C4 C 1.2880(5) 1.0164(4) 0.7659(4) 0.0499(16) Uani 1 1 d .
H4 H 1.3447 1.0761 0.8149 0.060 Uiso 1 1 calc R
C25 C 0.3743(5) 0.7377(4) 0.1289(4) 0.0566(16) Uani 1 1 d .
H25 H 0.4663 0.7647 0.1326 0.068 Uiso 1 1 calc R
C37 C 0.5466(5) 0.1528(4) 0.0510(4) 0.0618(17) Uani 1 1 d .
H37 H 0.5897 0.1213 0.0059 0.074 Uiso 1 1 calc R
C23 C 0.1594(6) 0.6104(4) 0.0450(4) 0.069(2) Uani 1 1 d .
H23 H 0.1046 0.5525 -0.0073 0.082 Uiso 1 1 calc R
C36 C 0.4095(5) 0.1111(4) 0.0404(4) 0.0538(17) Uani 1 1 d .
H36 H 0.3584 0.0526 -0.0126 0.065 Uiso 1 1 calc R
C12 C 1.2526(5) 1.2745(4) 0.7986(4) 0.0458(14) Uani 1 1 d .
H12 H 1.2455 1.2676 0.7391 0.055 Uiso 1 1 calc R
C1 C 1.1209(6) 0.8463(4) 0.6213(4) 0.0668(19) Uani 1 1 d .
H1 H 1.0641 0.7874 0.5710 0.080 Uiso 1 1 calc R
C10 C 1.3337(6) 1.3757(4) 0.9642(4) 0.0618(18) Uani 1 1 d .
H10 H 1.3795 1.4362 1.0161 0.074 Uiso 1 1 calc R
C24 C 0.2949(6) 0.6504(4) 0.0508(4) 0.0631(17) Uani 1 1 d .
H24 H 0.3335 0.6192 0.0028 0.076 Uiso 1 1 calc R
C22 C 0.1057(6) 0.6568(4) 0.1169(4) 0.072(2) Uani 1 1 d .
H22 H 0.0144 0.6291 0.1138 0.086 Uiso 1 1 calc R
C8 C 1.2084(5) 1.2074(4) 0.8974(4) 0.0548(16) Uani 1 1 d .
H8 H 1.1710 1.1543 0.9053 0.066 Uiso 1 1 calc R
C9 C 1.2776(6) 1.2973(4) 0.9753(4) 0.0710(18) Uani 1 1 d .
H9 H 1.2858 1.3044 1.0349 0.085 Uiso 1 1 calc R
O4 O 0.4871(4) 0.3742(2) 0.4397(2) 0.0524(11) Uani 1 1 d .
N12 N 0.3421(4) 0.4643(3) 0.4104(3) 0.0411(12) Uani 1 1 d .
H12A H 0.3272 0.5214 0.4290 0.049 Uiso 1 1 calc R
N11 N 0.2516(4) 0.3853(3) 0.3313(3) 0.0389(11) Uani 1 1 d .
C44 C 0.1043(5) 0.4906(4) 0.3017(4) 0.0376(14) Uani 1 1 d .
N10 N 0.1959(4) 0.5742(3) 0.3698(3) 0.0528(13) Uani 1 1 d .
C45 C 0.1455(5) 0.3985(4) 0.2822(4) 0.0347(13) Uani 1 1 d .
C52 C 0.4561(5) 0.4506(4) 0.4586(4) 0.0376(13) Uani 1 1 d .
C46 C 0.0586(5) 0.3047(4) 0.1980(4) 0.0386(14) Uani 1 1 d .
C50 C -0.0668(5) 0.1353(4) 0.1283(4) 0.0580(17) Uani 1 1 d .
H50 H -0.1014 0.0810 0.1353 0.070 Uiso 1 1 calc R
C51 C 0.0081(5) 0.2229(4) 0.2067(4) 0.0490(15) Uani 1 1 d .
H51 H 0.0245 0.2267 0.2656 0.059 Uiso 1 1 calc R
C43 C -0.0242(5) 0.4898(4) 0.2527(4) 0.0518(16) Uani 1 1 d .
H43 H -0.0864 0.4309 0.2058 0.062 Uiso 1 1 calc R
C47 C 0.0319(5) 0.2972(4) 0.1100(4) 0.0590(16) Uani 1 1 d .
H47 H 0.0640 0.3519 0.1028 0.071 Uiso 1 1 calc R
C42 C -0.0609(6) 0.5769(4) 0.2736(4) 0.0623(18) Uani 1 1 d .
H42 H -0.1480 0.5770 0.2411 0.075 Uiso 1 1 calc R
C49 C -0.0907(6) 0.1272(4) 0.0412(4) 0.0624(18) Uani 1 1 d .
H49 H -0.1388 0.0676 -0.0113 0.075 Uiso 1 1 calc R
C40 C 0.1577(6) 0.6576(4) 0.3877(4) 0.0669(19) Uani 1 1 d .
H40 H 0.2215 0.7159 0.4344 0.080 Uiso 1 1 calc R
C48 C -0.0425(6) 0.2089(4) 0.0321(4) 0.0709(18) Uani 1 1 d .
H48 H -0.0600 0.2047 -0.0270 0.085 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'
O O 0.0106 0.0060 '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'
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_3
C40 C41 C42 117.4(5) .
C40 C41 H41 121.3 .
C42 C41 H41 121.3 .
C26 N6 N5 119.0(4) .
C26 N6 H6A 120.5 .
N5 N6 H6A 120.5 .
C13 N3 N2 118.3(4) .
C13 N3 H3A 120.8 .
N2 N3 H3A 120.8 .
C6 N2 N3 120.1(4) .
C39 N9 N8 119.3(4) .
C39 N9 H9A 120.4 .
N8 N9 H9A 120.4 .
O2 C26 N6 127.3(5) .
O2 C26 C13 123.0(5) .
N6 C26 C13 109.7(4) .
C19 N5 N6 118.4(4) .
C14 N4 C18 118.1(5) .
N4 C18 C17 121.0(5) .
N4 C18 C19 117.9(5) .
C17 C18 C19 121.1(5) .
C1 N1 C5 118.3(5) .
O1 C13 N3 127.1(5) .
O1 C13 C26 122.9(5) .
N3 C13 C26 110.0(4) .
N1 C5 C4 121.3(5) .
N1 C5 C6 117.1(5) .
C4 C5 C6 121.5(5) .
C31 N7 C27 117.1(5) .
C32 N8 N9 118.0(4) .
N2 C6 C7 113.6(4) .
N2 C6 C5 127.5(5) .
C7 C6 C5 118.9(4) .
N7 C31 C30 122.3(5) .
N7 C31 C32 116.6(5) .
C30 C31 C32 121.0(5) .
C21 C20 C25 118.7(5) .
C21 C20 C19 120.9(5) .
C25 C20 C19 120.4(5) .
N5 C19 C18 128.3(5) .
N5 C19 C20 112.7(4) .
C18 C19 C20 118.9(4) .
O3 C39 N9 126.8(5) .
O3 C39 C39 122.8(6) 2_766
N9 C39 C39 110.4(5) 2_766
C8 C7 C12 118.8(5) .
C8 C7 C6 121.6(5) .
C12 C7 C6 119.6(5) .
C34 C33 C38 118.7(5) .
C34 C33 C32 121.4(5) .
C38 C33 C32 119.9(5) .
N8 C32 C31 129.2(5) .
N8 C32 C33 112.0(4) .
C31 C32 C33 118.8(4) .
C16 C15 C14 117.8(5) .
C16 C15 H15 121.1 .
C14 C15 H15 121.1 .
N4 C14 C15 123.9(5) .
N4 C14 H14 118.1 .
C15 C14 H14 118.1 .
C33 C34 C35 120.5(5) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C18 C17 C16 120.1(5) .
C18 C17 H17 119.9 .
C16 C17 H17 119.9 .
N7 C27 C28 125.3(5) .
N7 C27 H27 117.3 .
C28 C27 H27 117.3 .
C36 C35 C34 120.6(5) .
C36 C35 H35 119.7 .
C34 C35 H35 119.7 .
C28 C29 C30 120.7(5) .
C28 C29 H29 119.7 .
C30 C29 H29 119.7 .
C27 C28 C29 116.3(5) .
C27 C28 H28 121.8 .
C29 C28 H28 121.8 .
C15 C16 C17 119.1(5) .
C15 C16 H16 120.4 .
C17 C16 H16 120.4 .
C37 C38 C33 120.3(5) .
C37 C38 H38 119.9 .
C33 C38 H38 119.9 .
C20 C21 C22 120.0(5) .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C31 C30 C29 118.2(5) .
C31 C30 H30 120.9 .
C29 C30 H30 120.9 .
C2 C3 C4 118.3(5) .
C2 C3 H3 120.8 .
C4 C3 H3 120.8 .
C10 C11 C12 120.7(5) .
C10 C11 H11 119.6 .
C12 C11 H11 119.6 .
C3 C2 C1 119.0(5) .
C3 C2 H2 120.5 .
C1 C2 H2 120.5 .
C5 C4 C3 119.7(5) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C20 C25 C24 121.3(5) .
C20 C25 H25 119.4 .
C24 C25 H25 119.4 .
C36 C37 C38 120.9(5) .
C36 C37 H37 119.6 .
C38 C37 H37 119.6 .
C22 C23 C24 119.1(6) .
C22 C23 H23 120.4 .
C24 C23 H23 120.4 .
C37 C36 C35 119.0(5) .
C37 C36 H36 120.5 .
C35 C36 H36 120.5 .
C7 C12 C11 120.3(5) .
C7 C12 H12 119.9 .
C11 C12 H12 119.9 .
N1 C1 C2 123.3(6) .
N1 C1 H1 118.4 .
C2 C1 H1 118.4 .
C11 C10 C9 119.4(6) .
C11 C10 H10 120.3 .
C9 C10 H10 120.3 .
C23 C24 C25 119.6(5) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C23 C22 C21 121.2(6) .
C23 C22 H22 119.4 .
C21 C22 H22 119.4 .
C7 C8 C9 120.8(5) .
C7 C8 H8 119.6 .
C9 C8 H8 119.6 .
C10 C9 C8 120.0(6) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C52 N12 N11 118.6(4) .
C52 N12 H12A 120.7 .
N11 N12 H12A 120.7 .
C45 N11 N12 119.0(4) .
N10 C44 C43 121.5(5) .
N10 C44 C45 117.5(5) .
C43 C44 C45 121.0(5) .
C44 N10 C40 117.3(5) .
N11 C45 C44 128.1(5) .
N11 C45 C46 111.8(4) .
C44 C45 C46 120.0(4) .
O4 C52 N12 126.6(5) .
O4 C52 C52 124.3(6) 2_666
N12 C52 C52 109.1(5) 2_666
C51 C46 C47 118.6(5) .
C51 C46 C45 120.6(5) .
C47 C46 C45 120.7(5) .
C49 C50 C51 121.1(5) .
C49 C50 H50 119.5 .
C51 C50 H50 119.5 .
C46 C51 C50 120.4(5) .
C46 C51 H51 119.8 .
C50 C51 H51 119.8 .
C44 C43 C42 119.7(5) .
C44 C43 H43 120.1 .
C42 C43 H43 120.1 .
C46 C47 C48 120.3(5) .
C46 C47 H47 119.8 .
C48 C47 H47 119.8 .
C41 C42 C43 119.3(5) .
C41 C42 H42 120.4 .
C43 C42 H42 120.4 .
C50 C49 C48 118.8(5) .
C50 C49 H49 120.6 .
C48 C49 H49 120.6 .
N10 C40 C41 124.8(6) .
N10 C40 H40 117.6 .
C41 C40 H40 117.6 .
C49 C48 C47 120.7(6) .
C49 C48 H48 119.6 .
C47 C48 H48 119.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C41 C40 1.361(7) .
C41 C42 1.370(7) .
C41 H41 0.9300 .
N6 C26 1.353(6) .
N6 N5 1.371(5) .
N6 H6A 0.8600 .
N3 C13 1.352(5) .
N3 N2 1.372(5) .
N3 H3A 0.8600 .
O1 C13 1.208(5) .
N2 C6 1.294(5) .
O2 C26 1.212(5) .
N9 C39 1.350(6) .
N9 N8 1.375(5) .
N9 H9A 0.8600 .
O3 C39 1.211(5) .
C26 C13 1.549(7) .
N5 C19 1.289(5) .
N4 C14 1.333(5) .
N4 C18 1.351(6) .
C18 C17 1.371(6) .
C18 C19 1.487(6) .
N1 C1 1.325(6) .
N1 C5 1.347(6) .
C5 C4 1.382(6) .
C5 C6 1.497(6) .
N7 C31 1.333(6) .
N7 C27 1.340(5) .
N8 C32 1.294(5) .
C6 C7 1.474(7) .
C31 C30 1.385(6) .
C31 C32 1.479(6) .
C20 C21 1.370(6) .
C20 C25 1.370(6) .
C20 C19 1.501(6) .
C39 C39 1.533(9) 2_766
C7 C8 1.371(6) .
C7 C12 1.373(6) .
C33 C34 1.376(6) .
C33 C38 1.382(6) .
C33 C32 1.514(7) .
C15 C16 1.372(8) .
C15 C14 1.373(6) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C34 C35 1.380(6) .
C34 H34 0.9300 .
C17 C16 1.379(6) .
C17 H17 0.9300 .
C27 C28 1.367(6) .
C27 H27 0.9300 .
C35 C36 1.372(6) .
C35 H35 0.9300 .
C29 C28 1.371(7) .
C29 C30 1.385(6) .
C29 H29 0.9300 .
C28 H28 0.9300 .
C16 H16 0.9300 .
C38 C37 1.376(6) .
C38 H38 0.9300 .
C21 C22 1.383(7) .
C21 H21 0.9300 .
C30 H30 0.9300 .
C3 C2 1.366(8) .
C3 C4 1.385(6) .
C3 H3 0.9300 .
C11 C10 1.364(6) .
C11 C12 1.386(6) .
C11 H11 0.9300 .
C2 C1 1.379(7) .
C2 H2 0.9300 .
C4 H4 0.9300 .
C25 C24 1.390(6) .
C25 H25 0.9300 .
C37 C36 1.368(6) .
C37 H37 0.9300 .
C23 C22 1.366(7) .
C23 C24 1.369(7) .
C23 H23 0.9300 .
C36 H36 0.9300 .
C12 H12 0.9300 .
C1 H1 0.9300 .
C10 C9 1.369(6) .
C10 H10 0.9300 .
C24 H24 0.9300 .
C22 H22 0.9300 .
C8 C9 1.389(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
O4 C52 1.208(5) .
N12 C52 1.358(6) .
N12 N11 1.370(5) .
N12 H12A 0.8600 .
N11 C45 1.304(5) .
C44 N10 1.340(6) .
C44 C43 1.373(6) .
C44 C45 1.481(6) .
N10 C40 1.342(6) .
C45 C46 1.498(7) .
C52 C52 1.532(10) 2_666
C46 C51 1.379(6) .
C46 C47 1.379(6) .
C50 C49 1.361(7) .
C50 C51 1.384(6) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C43 C42 1.383(6) .
C43 H43 0.9300 .
C47 C48 1.385(7) .
C47 H47 0.9300 .
C42 H42 0.9300 .
C49 C48 1.376(6) .
C49 H49 0.9300 .
C40 H40 0.9300 .
C48 H48 0.9300 .
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_4
C13 N3 N2 C6 176.5(5) .
N5 N6 C26 O2 -0.6(8) .
N5 N6 C26 C13 -179.9(4) .
C26 N6 N5 C19 -179.4(5) .
C14 N4 C18 C17 -1.5(8) .
C14 N4 C18 C19 176.9(5) .
N2 N3 C13 O1 1.8(8) .
N2 N3 C13 C26 -177.4(4) .
O2 C26 C13 O1 -179.8(5) .
N6 C26 C13 O1 -0.5(8) .
O2 C26 C13 N3 -0.5(8) .
N6 C26 C13 N3 178.8(4) .
C1 N1 C5 C4 1.1(8) .
C1 N1 C5 C6 179.5(5) .
C39 N9 N8 C32 -176.2(5) .
N3 N2 C6 C7 179.9(4) .
N3 N2 C6 C5 0.2(8) .
N1 C5 C6 N2 -5.7(8) .
C4 C5 C6 N2 172.7(5) .
N1 C5 C6 C7 174.6(5) .
C4 C5 C6 C7 -6.9(8) .
C27 N7 C31 C30 -0.5(8) .
C27 N7 C31 C32 176.6(5) .
N6 N5 C19 C18 2.9(8) .
N6 N5 C19 C20 179.7(4) .
N4 C18 C19 N5 -6.3(8) .
C17 C18 C19 N5 172.1(5) .
N4 C18 C19 C20 177.1(5) .
C17 C18 C19 C20 -4.5(8) .
C21 C20 C19 N5 116.0(5) .
C25 C20 C19 N5 -63.5(7) .
C21 C20 C19 C18 -66.9(7) .
C25 C20 C19 C18 113.7(5) .
N8 N9 C39 O3 0.8(8) .
N8 N9 C39 C39 179.4(5) 2_766
N2 C6 C7 C8 119.1(5) .
C5 C6 C7 C8 -61.2(7) .
N2 C6 C7 C12 -58.4(6) .
C5 C6 C7 C12 121.3(5) .
N9 N8 C32 C31 2.3(8) .
N9 N8 C32 C33 179.9(4) .
N7 C31 C32 N8 -5.9(8) .
C30 C31 C32 N8 171.3(5) .
N7 C31 C32 C33 176.7(5) .
C30 C31 C32 C33 -6.1(8) .
C34 C33 C32 N8 117.5(5) .
C38 C33 C32 N8 -62.4(7) .
C34 C33 C32 C31 -64.6(7) .
C38 C33 C32 C31 115.4(5) .
C18 N4 C14 C15 1.0(9) .
C16 C15 C14 N4 0.6(9) .
C38 C33 C34 C35 0.4(8) .
C32 C33 C34 C35 -179.5(5) .
N4 C18 C17 C16 0.5(8) .
C19 C18 C17 C16 -177.8(5) .
C31 N7 C27 C28 0.1(9) .
C33 C34 C35 C36 -0.8(9) .
N7 C27 C28 C29 1.3(9) .
C30 C29 C28 C27 -2.2(9) .
C14 C15 C16 C17 -1.6(9) .
C18 C17 C16 C15 1.1(9) .
C34 C33 C38 C37 -0.8(8) .
C32 C33 C38 C37 179.1(5) .
C25 C20 C21 C22 0.2(8) .
C19 C20 C21 C22 -179.3(5) .
N7 C31 C30 C29 -0.4(8) .
C32 C31 C30 C29 -177.4(5) .
C28 C29 C30 C31 1.8(9) .
C4 C3 C2 C1 0.5(9) .
N1 C5 C4 C3 -1.5(8) .
C6 C5 C4 C3 -179.9(5) .
C2 C3 C4 C5 0.7(9) .
C21 C20 C25 C24 0.3(8) .
C19 C20 C25 C24 179.8(5) .
C33 C38 C37 C36 1.7(9) .
C38 C37 C36 C35 -2.1(9) .
C34 C35 C36 C37 1.7(9) .
C8 C7 C12 C11 -1.1(7) .
C6 C7 C12 C11 176.5(4) .
C10 C11 C12 C7 0.3(8) .
C5 N1 C1 C2 0.2(9) .
C3 C2 C1 N1 -1.0(10) .
C12 C11 C10 C9 0.5(8) .
C22 C23 C24 C25 -0.9(9) .
C20 C25 C24 C23 0.1(9) .
C24 C23 C22 C21 1.4(10) .
C20 C21 C22 C23 -1.1(10) .
C12 C7 C8 C9 1.1(8) .
C6 C7 C8 C9 -176.4(5) .
C11 C10 C9 C8 -0.4(9) .
C7 C8 C9 C10 -0.4(9) .
C52 N12 N11 C45 -176.9(5) .
C43 C44 N10 C40 -0.7(8) .
C45 C44 N10 C40 -179.5(5) .
N12 N11 C45 C44 -1.9(8) .
N12 N11 C45 C46 179.4(4) .
N10 C44 C45 N11 10.7(8) .
C43 C44 C45 N11 -168.1(5) .
N10 C44 C45 C46 -170.7(5) .
C43 C44 C45 C46 10.5(8) .
N11 N12 C52 O4 -0.6(8) .
N11 N12 C52 C52 177.9(5) 2_666
N11 C45 C46 C51 52.1(6) .
C44 C45 C46 C51 -126.7(5) .
N11 C45 C46 C47 -125.6(5) .
C44 C45 C46 C47 55.6(7) .
C47 C46 C51 C50 0.5(7) .
C45 C46 C51 C50 -177.2(4) .
C49 C50 C51 C46 0.9(8) .
N10 C44 C43 C42 0.1(8) .
C45 C44 C43 C42 178.9(5) .
C51 C46 C47 C48 -0.9(8) .
C45 C46 C47 C48 176.8(5) .
C40 C41 C42 C43 -0.4(9) .
C44 C43 C42 C41 0.5(9) .
C51 C50 C49 C48 -1.9(9) .
C44 N10 C40 C41 0.7(9) .
C42 C41 C40 N10 -0.2(10) .
C50 C49 C48 C47 1.5(9) .
C46 C47 C48 C49 -0.1(9) .
