# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_H
_database_code_depnum_ccdc_archive 'CCDC 1418542'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 N2'
_chemical_formula_sum            'C24 H20 N2'
_chemical_formula_weight         336.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7601(8)
_cell_length_b                   10.7213(9)
_cell_length_c                   29.0076(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.480(7)
_cell_angle_gamma                90
_cell_volume                     3617.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1815
_cell_measurement_theta_min      3.0780
_cell_measurement_theta_max      71.6720

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13563
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         71.82
_reflns_number_total             6875
_reflns_number_gt                3147
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6875
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.1124
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.2378
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9333(4) 1.0010(4) 0.10975(16) 0.0582(13) Uani 1 1 d . . .
H1 H 0.9250 0.9541 0.0854 0.070 Uiso 1 1 calc R . .
N2 N 1.1381(4) 0.9992(4) 0.06830(15) 0.0513(12) Uani 1 1 d . . .
N3 N 0.9812(4) 0.6285(5) 0.11010(16) 0.0657(14) Uani 1 1 d . . .
H3A H 0.9312 0.6850 0.1135 0.079 Uiso 1 1 calc R . .
N4 N 0.8308(4) 0.5572(4) 0.17044(15) 0.0530(12) Uani 1 1 d . . .
C1 C 1.0655(6) 0.6399(8) 0.0830(2) 0.082(2) Uani 1 1 d . . .
H1A H 1.0793 0.7092 0.0654 0.098 Uiso 1 1 calc R . .
C2 C 1.1265(6) 0.5304(9) 0.0864(2) 0.082(2) Uani 1 1 d . . .
H2 H 1.1885 0.5111 0.0711 0.099 Uiso 1 1 calc R . .
C3 C 1.0776(5) 0.4533(7) 0.11723(19) 0.0639(17) Uani 1 1 d . . .
H3 H 1.1029 0.3737 0.1265 0.077 Uiso 1 1 calc R . .
C4 C 0.9871(5) 0.5138(6) 0.13130(18) 0.0570(15) Uani 1 1 d . . .
C5 C 0.9049(4) 0.4794(6) 0.16087(18) 0.0528(14) Uani 1 1 d . . .
H5 H 0.9059 0.3992 0.1731 0.063 Uiso 1 1 calc R . .
C6 C 0.7402(4) 0.5239(5) 0.19815(17) 0.0487(13) Uani 1 1 d . . .
C7 C 0.7623(4) 0.4070(5) 0.22919(17) 0.0482(13) Uani 1 1 d . . .
C8 C 0.8662(5) 0.3986(6) 0.25963(19) 0.0584(15) Uani 1 1 d . . .
H8 H 0.9214 0.4607 0.2595 0.070 Uiso 1 1 calc R . .
C9 C 0.8872(5) 0.3003(6) 0.2894(2) 0.0641(16) Uani 1 1 d . . .
H9 H 0.9571 0.2960 0.3090 0.077 Uiso 1 1 calc R . .
C10 C 0.8069(5) 0.2067(6) 0.29118(19) 0.0603(15) Uani 1 1 d . . .
H10 H 0.8220 0.1407 0.3120 0.072 Uiso 1 1 calc R . .
C11 C 0.7039(5) 0.2131(6) 0.26135(18) 0.0566(15) Uani 1 1 d . . .
H11 H 0.6489 0.1509 0.2617 0.068 Uiso 1 1 calc R . .
C12 C 0.6832(4) 0.3135(5) 0.23080(18) 0.0514(13) Uani 1 1 d . . .
H12 H 0.6137 0.3173 0.2109 0.062 Uiso 1 1 calc R . .
C13 C 0.6309(5) 0.5060(5) 0.16110(18) 0.0511(14) Uani 1 1 d . . .
C14 C 0.6331(5) 0.4150(6) 0.12720(17) 0.0540(14) Uani 1 1 d . . .
H14 H 0.6986 0.3666 0.1270 0.065 Uiso 1 1 calc R . .
C15 C 0.5386(5) 0.3962(6) 0.0939(2) 0.0629(16) Uani 1 1 d . . .
H15 H 0.5410 0.3354 0.0712 0.075 Uiso 1 1 calc R . .
C16 C 0.4410(5) 0.4661(6) 0.0937(2) 0.0640(16) Uani 1 1 d . . .
H16 H 0.3771 0.4512 0.0715 0.077 Uiso 1 1 calc R . .
C17 C 0.4375(5) 0.5593(6) 0.1269(2) 0.0688(18) Uani 1 1 d . . .
H17 H 0.3722 0.6084 0.1266 0.083 Uiso 1 1 calc R . .
C18 C 0.5339(5) 0.5775(6) 0.1603(2) 0.0589(15) Uani 1 1 d . . .
H18 H 0.5324 0.6396 0.1827 0.071 Uiso 1 1 calc R . .
C19 C 0.7273(4) 0.6365(5) 0.23021(18) 0.0497(14) Uani 1 1 d . . .
C20 C 0.6624(5) 0.6270(6) 0.26680(18) 0.0554(14) Uani 1 1 d . . .
H20 H 0.6275 0.5515 0.2720 0.066 Uiso 1 1 calc R . .
C21 C 0.6492(5) 0.7275(6) 0.2952(2) 0.0633(16) Uani 1 1 d . . .
H21 H 0.6053 0.7187 0.3192 0.076 Uiso 1 1 calc R . .
C22 C 0.7000(5) 0.8404(6) 0.2887(2) 0.0637(17) Uani 1 1 d . . .
H22 H 0.6902 0.9080 0.3077 0.076 Uiso 1 1 calc R . .
C23 C 0.7653(5) 0.8514(6) 0.2535(2) 0.0618(16) Uani 1 1 d . . .
H23 H 0.8014 0.9268 0.2492 0.074 Uiso 1 1 calc R . .
C24 C 0.7787(5) 0.7515(5) 0.2241(2) 0.0547(14) Uani 1 1 d . . .
H24 H 0.8224 0.7616 0.2001 0.066 Uiso 1 1 calc R . .
C25 C 1.0332(4) 1.0641(5) 0.12771(18) 0.0507(14) Uani 1 1 d . . .
C26 C 1.0101(5) 1.1288(6) 0.1661(2) 0.0583(15) Uani 1 1 d . . .
H26 H 1.0611 1.1797 0.1851 0.070 Uiso 1 1 calc R . .
C27 C 0.8953(5) 1.1042(7) 0.1716(2) 0.0670(18) Uani 1 1 d . . .
H27 H 0.8568 1.1359 0.1949 0.080 Uiso 1 1 calc R . .
C28 C 0.8509(5) 1.0252(6) 0.1367(2) 0.0673(17) Uani 1 1 d . . .
H28 H 0.7765 0.9933 0.1321 0.081 Uiso 1 1 calc R . .
C29 C 1.1360(4) 1.0535(5) 0.10679(18) 0.0515(14) Uani 1 1 d . . .
H29 H 1.2037 1.0879 0.1222 0.062 Uiso 1 1 calc R . .
C30 C 1.2470(4) 0.9889(5) 0.04843(17) 0.0490(13) Uani 1 1 d . . .
C31 C 1.3541(4) 0.9876(5) 0.08680(18) 0.0487(13) Uani 1 1 d . . .
C32 C 1.3589(4) 0.9044(5) 0.12385(17) 0.0510(14) Uani 1 1 d . . .
H32 H 1.2990 0.8483 0.1249 0.061 Uiso 1 1 calc R . .
C33 C 1.4512(5) 0.9042(5) 0.15881(19) 0.0547(14) Uani 1 1 d . . .
H33 H 1.4526 0.8480 0.1833 0.066 Uiso 1 1 calc R . .
C34 C 1.5419(5) 0.9852(6) 0.15849(19) 0.0575(15) Uani 1 1 d . . .
H34 H 1.6046 0.9832 0.1821 0.069 Uiso 1 1 calc R . .
C35 C 1.5379(5) 1.0706(6) 0.1219(2) 0.0600(16) Uani 1 1 d . . .
H35 H 1.5979 1.1267 0.1211 0.072 Uiso 1 1 calc R . .
C36 C 1.4439(4) 1.0714(5) 0.08663(18) 0.0535(14) Uani 1 1 d . . .
H36 H 1.4412 1.1290 0.0625 0.064 Uiso 1 1 calc R . .
C37 C 1.2547(4) 1.0943(5) 0.01338(17) 0.0461(13) Uani 1 1 d . . .
C38 C 1.2022(5) 1.2098(6) 0.01706(19) 0.0574(15) Uani 1 1 d . . .
H38 H 1.1570 1.2223 0.0404 0.069 Uiso 1 1 calc R . .
C39 C 1.2160(5) 1.3057(6) -0.0132(2) 0.0639(16) Uani 1 1 d . . .
H39 H 1.1788 1.3812 -0.0103 0.077 Uiso 1 1 calc R . .
C40 C 1.2850(5) 1.2915(6) -0.04796(19) 0.0612(16) Uani 1 1 d . . .
H40 H 1.2957 1.3566 -0.0680 0.073 Uiso 1 1 calc R . .
C41 C 1.3365(5) 1.1778(6) -0.05152(19) 0.0582(15) Uani 1 1 d . . .
H41 H 1.3826 1.1657 -0.0746 0.070 Uiso 1 1 calc R . .
C42 C 1.3217(5) 1.0814(6) -0.02188(18) 0.0551(14) Uani 1 1 d . . .
H42 H 1.3575 1.0054 -0.0255 0.066 Uiso 1 1 calc R . .
C43 C 1.2350(5) 0.8648(5) 0.02111(17) 0.0507(14) Uani 1 1 d . . .
C44 C 1.1344(5) 0.8442(5) -0.00943(17) 0.0539(14) Uani 1 1 d . . .
H44 H 1.0753 0.9025 -0.0117 0.065 Uiso 1 1 calc R . .
C45 C 1.1213(5) 0.7373(6) -0.0365(2) 0.0642(17) Uani 1 1 d . . .
H45 H 1.0536 0.7250 -0.0570 0.077 Uiso 1 1 calc R . .
C46 C 1.2073(6) 0.6486(6) -0.0336(2) 0.0674(17) Uani 1 1 d . . .
H46 H 1.1977 0.5772 -0.0519 0.081 Uiso 1 1 calc R . .
C47 C 1.3077(5) 0.6672(6) -0.00318(19) 0.0625(16) Uani 1 1 d . . .
H47 H 1.3660 0.6078 -0.0007 0.075 Uiso 1 1 calc R . .
C48 C 1.3217(5) 0.7753(6) 0.02389(18) 0.0576(15) Uani 1 1 d . . .
H48 H 1.3898 0.7878 0.0441 0.069 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C28 1.357(6) . ?
N1 C25 1.389(7) . ?
N1 H1 0.8600 . ?
N2 C29 1.262(6) . ?
N2 C30 1.484(6) . ?
N3 C1 1.358(7) . ?
N3 C4 1.372(7) . ?
N3 H3A 0.8600 . ?
N4 C5 1.266(7) . ?
N4 C6 1.470(6) . ?
C1 C2 1.371(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.403(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.433(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.543(7) . ?
C6 C19 1.545(7) . ?
C6 C13 1.561(7) . ?
C7 C12 1.373(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.372(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.397(7) . ?
C19 C20 1.399(7) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.372(7) . ?
C25 C29 1.435(7) . ?
C26 C27 1.407(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C37 1.532(7) . ?
C30 C43 1.544(7) . ?
C30 C31 1.553(7) . ?
C31 C36 1.386(7) . ?
C31 C32 1.392(7) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.387(7) . ?
C37 C38 1.395(8) . ?
C38 C39 1.376(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.388(7) . ?
C43 C48 1.393(7) . ?
C44 C45 1.385(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

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
_geom_angle_publ_flag
C28 N1 C25 109.1(5) . . ?
C28 N1 H1 125.5 . . ?
C25 N1 H1 125.5 . . ?
C29 N2 C30 120.5(4) . . ?
C1 N3 C4 110.3(6) . . ?
C1 N3 H3A 124.9 . . ?
C4 N3 H3A 124.9 . . ?
C5 N4 C6 122.5(5) . . ?
N3 C1 C2 107.5(7) . . ?
N3 C1 H1A 126.2 . . ?
C2 C1 H1A 126.2 . . ?
C1 C2 C3 106.9(6) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C4 C3 C2 108.8(7) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C3 C4 N3 106.5(6) . . ?
C3 C4 C5 133.2(7) . . ?
N3 C4 C5 120.3(6) . . ?
N4 C5 C4 120.5(6) . . ?
N4 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N4 C6 C7 116.3(4) . . ?
N4 C6 C19 106.5(4) . . ?
C7 C6 C19 107.8(4) . . ?
N4 C6 C13 104.1(4) . . ?
C7 C6 C13 110.6(4) . . ?
C19 C6 C13 111.5(4) . . ?
C12 C7 C8 117.6(5) . . ?
C12 C7 C6 123.8(5) . . ?
C8 C7 C6 118.4(5) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 122.0(5) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C18 C13 C14 118.9(5) . . ?
C18 C13 C6 122.7(5) . . ?
C14 C13 C6 118.3(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 121.5(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 117.1(5) . . ?
C24 C19 C6 122.0(5) . . ?
C20 C19 C6 120.9(5) . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 N1 107.0(5) . . ?
C26 C25 C29 131.6(5) . . ?
N1 C25 C29 121.4(5) . . ?
C25 C26 C27 107.8(5) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
C28 C27 C26 107.5(5) . . ?
C28 C27 H27 126.3 . . ?
C26 C27 H27 126.3 . . ?
N1 C28 C27 108.6(5) . . ?
N1 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
N2 C29 C25 122.6(5) . . ?
N2 C29 H29 118.7 . . ?
C25 C29 H29 118.7 . . ?
N2 C30 C37 110.0(4) . . ?
N2 C30 C43 104.2(4) . . ?
C37 C30 C43 107.7(4) . . ?
N2 C30 C31 112.2(4) . . ?
C37 C30 C31 111.2(4) . . ?
C43 C30 C31 111.3(4) . . ?
C36 C31 C32 118.3(5) . . ?
C36 C31 C30 122.0(5) . . ?
C32 C31 C30 119.7(5) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.6(5) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C31 C36 C35 121.1(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C37 C38 116.8(5) . . ?
C42 C37 C30 120.8(5) . . ?
C38 C37 C30 122.3(5) . . ?
C39 C38 C37 121.3(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 117.6(6) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C37 121.7(6) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 118.3(5) . . ?
C44 C43 C30 118.0(5) . . ?
C48 C43 C30 123.6(5) . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.3(6) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.0(5) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        71.82
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1418543'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_audit_creation_date             2014-07-02
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H35 Li N2 O2'
_chemical_formula_sum            'C32 H35 Li N2 O2'
_chemical_formula_weight         486.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H24 N2 Li'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5703(5)
_cell_length_b                   16.4159(7)
_cell_length_c                   39.7779(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10820.2(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6380
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      70.7121
_cell_measurement_theta_min      3.4886
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23534
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         70.891
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00  -31.00   1.0000    4.2000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  158.0000 -123.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega -108.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  158.0000   56.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   73.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  158.0000  -22.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  123.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   55.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0713831000
_diffrn_orient_matrix_UB_12      -0.0481360000
_diffrn_orient_matrix_UB_13      0.0149493000
_diffrn_orient_matrix_UB_21      -0.0583796000
_diffrn_orient_matrix_UB_22      0.0451419000
_diffrn_orient_matrix_UB_23      -0.0236705000
_diffrn_orient_matrix_UB_31      0.0119312000
_diffrn_orient_matrix_UB_32      -0.0665054000
_diffrn_orient_matrix_UB_33      -0.0268412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7237
_reflns_number_total             10442
_reflns_odcompleteness_completeness 89.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    ?
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+3.2984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16957(12) 0.15431(14) 0.60078(5) 0.0422(5) Uani 1 1 d . . . . .
H17 H 0.1821 0.1711 0.5791 0.051 Uiso 1 1 calc R U . . .
C2 C 0.12232(13) 0.08667(14) 0.60820(5) 0.0450(5) Uani 1 1 d . . . . .
H1O H 0.0986 0.0510 0.5930 0.054 Uiso 1 1 calc R U . . .
C3 C 0.11779(12) 0.08330(13) 0.64314(5) 0.0418(5) Uani 1 1 d . . . . .
H1H H 0.0902 0.0450 0.6560 0.050 Uiso 1 1 calc R U . . .
C4 C 0.16300(11) 0.14894(12) 0.65507(5) 0.0337(4) Uani 1 1 d . . . . .
C5 C 0.17978(11) 0.17025(12) 0.68920(5) 0.0343(4) Uani 1 1 d . . . . .
C6 C 0.24385(11) 0.24282(12) 0.73376(4) 0.0313(4) Uani 1 1 d . . . . .
C7 C 0.30988(10) 0.18341(12) 0.74651(4) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.33206(12) 0.11391(13) 0.72901(5) 0.0385(4) Uani 1 1 d . . . . .
H9 H 0.3072 0.1020 0.7086 0.046 Uiso 1 1 calc R U . . .
C9 C 0.39111(13) 0.06167(14) 0.74153(5) 0.0447(5) Uani 1 1 d . . . . .
H1K H 0.4053 0.0154 0.7294 0.054 Uiso 1 1 calc R U . . .
C10 C 0.42850(12) 0.07794(13) 0.77160(5) 0.0428(5) Uani 1 1 d . . . . .
H27 H 0.4678 0.0429 0.7799 0.051 Uiso 1 1 calc R U . . .
C11 C 0.40713(12) 0.14712(13) 0.78949(5) 0.0423(5) Uani 1 1 d . . . . .
H1G H 0.4319 0.1584 0.8099 0.051 Uiso 1 1 calc R U . . .
C12 C 0.34899(11) 0.19941(13) 0.77693(5) 0.0367(4) Uani 1 1 d . . . . .
H2 H 0.3357 0.2461 0.7890 0.044 Uiso 1 1 calc R U . . .
C13 C 0.27892(11) 0.32941(12) 0.73714(4) 0.0322(4) Uani 1 1 d . . . . .
C14 C 0.34041(11) 0.35381(12) 0.71559(5) 0.0360(4) Uani 1 1 d . . . . .
H10 H 0.3562 0.3195 0.6982 0.043 Uiso 1 1 calc R U . . .
C15 C 0.37870(12) 0.42826(13) 0.71953(5) 0.0406(5) Uani 1 1 d . . . . .
H1J H 0.4198 0.4433 0.7049 0.049 Uiso 1 1 calc R U . . .
C16 C 0.35592(13) 0.48013(13) 0.74517(5) 0.0438(5) Uani 1 1 d . . . . .
H1C H 0.3821 0.5298 0.7480 0.053 Uiso 1 1 calc R U . . .
C17 C 0.29391(14) 0.45780(13) 0.76657(5) 0.0449(5) Uani 1 1 d . . . . .
H1E H 0.2776 0.4929 0.7836 0.054 Uiso 1 1 calc R U . . .
C18 C 0.25588(13) 0.38276(13) 0.76259(5) 0.0393(4) Uani 1 1 d . . . . .
H1B H 0.2145 0.3681 0.7772 0.047 Uiso 1 1 calc R U . . .
C19 C 0.16583(11) 0.23431(12) 0.75438(4) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.15689(11) 0.18346(12) 0.78185(5) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.2003 0.1519 0.7889 0.044 Uiso 1 1 calc R U . . .
C21 C 0.08382(12) 0.17878(14) 0.79916(5) 0.0438(5) Uani 1 1 d . . . . .
H23 H 0.0790 0.1445 0.8177 0.053 Uiso 1 1 calc R U . . .
C22 C 0.01839(12) 0.22518(14) 0.78881(5) 0.0462(5) Uani 1 1 d . . . . .
H1N H -0.0304 0.2222 0.8003 0.055 Uiso 1 1 calc R U . . .
C23 C 0.02649(12) 0.27598(15) 0.76128(5) 0.0459(5) Uani 1 1 d . . . . .
H24 H -0.0172 0.3072 0.7542 0.055 Uiso 1 1 calc R U . . .
C24 C 0.09898(12) 0.28070(13) 0.74427(5) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.1036 0.3152 0.7258 0.049 Uiso 1 1 calc R U . . .
C25 C 0.19041(16) 0.45129(15) 0.66597(6) 0.0548(6) Uani 1 1 d . . . . .
H1SA H 0.2369 0.4773 0.6762 0.066 Uiso 1 1 calc R U . . .
H1SB H 0.1579 0.4273 0.6837 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1433(2) 0.5108(2) 0.64753(7) 0.0881(11) Uani 1 1 d . . . . .
H5FA H 0.1731 0.5614 0.6454 0.106 Uiso 1 1 calc R U . . .
H5FB H 0.0930 0.5219 0.6591 0.106 Uiso 1 1 calc R U . . .
C27 C 0.1273(2) 0.47536(19) 0.61396(7) 0.0841(10) Uani 1 1 d . . . . .
H1TA H 0.0738 0.4514 0.6131 0.101 Uiso 1 1 calc R U . . .
H1TB H 0.1317 0.5165 0.5965 0.101 Uiso 1 1 calc R U . . .
C28 C 0.1903(3) 0.4124(2) 0.60999(6) 0.0883(11) Uani 1 1 d . . . . .
H6FA H 0.1687 0.3653 0.5983 0.106 Uiso 1 1 calc R U . . .
H6FB H 0.2353 0.4337 0.5971 0.106 Uiso 1 1 calc R U . . .
C29 C 0.40120(14) 0.21843(14) 0.61407(6) 0.0501(5) Uani 1 1 d . . . . .
H1RA H 0.3597 0.1789 0.6087 0.060 Uiso 1 1 calc R U . . .
H1RB H 0.4459 0.1906 0.6248 0.060 Uiso 1 1 calc R U . . .
C30 C 0.42894(15) 0.26230(15) 0.58296(6) 0.0531(6) Uani 1 1 d . . . . .
H1PA H 0.3844 0.2718 0.5676 0.064 Uiso 1 1 calc R U . . .
H1PB H 0.4708 0.2320 0.5714 0.064 Uiso 1 1 calc R U . . .
C31 C 0.46107(16) 0.34116(16) 0.59687(6) 0.0587(6) Uani 1 1 d . . . . .
H1QA H 0.5189 0.3379 0.6003 0.070 Uiso 1 1 calc R U . . .
H1QB H 0.4496 0.3860 0.5817 0.070 Uiso 1 1 calc R U . . .
C32 C 0.41785(17) 0.35246(17) 0.62976(8) 0.0756(9) Uani 1 1 d . . . . .
H1UA H 0.4565 0.3594 0.6479 0.091 Uiso 1 1 calc R U . . .
H1UB H 0.3837 0.4004 0.6289 0.091 Uiso 1 1 calc R U . . .
C33 C 0.17479(13) 0.60936(14) 0.52896(5) 0.0448(5) Uani 1 1 d . . . . .
H1I H 0.1920 0.6218 0.5506 0.054 Uiso 1 1 calc R U . . .
C34 C 0.11632(13) 0.55087(14) 0.52168(5) 0.0448(5) Uani 1 1 d . . . . .
H1M H 0.0885 0.5185 0.5370 0.054 Uiso 1 1 calc R U . . .
C35 C 0.10816(12) 0.55099(13) 0.48693(5) 0.0404(5) Uani 1 1 d . . . . .
H1F H 0.0738 0.5185 0.4742 0.048 Uiso 1 1 calc R U . . .
C36 C 0.16208(11) 0.60985(12) 0.47496(5) 0.0350(4) Uani 1 1 d . . . . .
C37 C 0.17698(11) 0.63230(12) 0.44085(5) 0.0342(4) Uani 1 1 d . . . . .
C38 C 0.24246(11) 0.70007(12) 0.39561(4) 0.0319(4) Uani 1 1 d . . . . .
C39 C 0.16129(11) 0.69647(12) 0.37654(4) 0.0326(4) Uani 1 1 d . . . . .
C40 C 0.09880(12) 0.74752(13) 0.38738(5) 0.0386(4) Uani 1 1 d . . . . .
H1D H 0.1080 0.7833 0.4051 0.046 Uiso 1 1 calc R U . . .
C41 C 0.02343(12) 0.74595(14) 0.37225(5) 0.0422(5) Uani 1 1 d . . . . .
H25 H -0.0172 0.7805 0.3798 0.051 Uiso 1 1 calc R U . . .
C42 C 0.00875(12) 0.69286(14) 0.34588(5) 0.0444(5) Uani 1 1 d . . . . .
H30 H -0.0418 0.6914 0.3357 0.053 Uiso 1 1 calc R U . . .
C43 C 0.06948(12) 0.64234(13) 0.33482(5) 0.0426(5) Uani 1 1 d . . . . .
H19 H 0.0600 0.6070 0.3170 0.051 Uiso 1 1 calc R U . . .
C44 C 0.14530(11) 0.64384(12) 0.35019(5) 0.0361(4) Uani 1 1 d . . . . .
H18 H 0.1856 0.6090 0.3426 0.043 Uiso 1 1 calc R U . . .
C45 C 0.28311(11) 0.78415(12) 0.39168(5) 0.0336(4) Uani 1 1 d . . . . .
C46 C 0.25815(12) 0.84213(12) 0.36843(5) 0.0387(4) Uani 1 1 d . . . . .
H1A H 0.2139 0.8314 0.3548 0.046 Uiso 1 1 calc R U . . .
C47 C 0.29849(13) 0.91594(13) 0.36533(5) 0.0445(5) Uani 1 1 d . . . . .
H29 H 0.2807 0.9543 0.3498 0.053 Uiso 1 1 calc R U . . .
C48 C 0.36497(13) 0.93279(13) 0.38520(5) 0.0452(5) Uani 1 1 d . . . . .
H32 H 0.3921 0.9821 0.3830 0.054 Uiso 1 1 calc R U . . .
C49 C 0.39071(13) 0.87555(13) 0.40837(5) 0.0440(5) Uani 1 1 d . . . . .
H28 H 0.4350 0.8866 0.4220 0.053 Uiso 1 1 calc R U . . .
C50 C 0.35066(12) 0.80172(13) 0.41142(5) 0.0387(4) Uani 1 1 d . . . . .
H22 H 0.3690 0.7634 0.4268 0.046 Uiso 1 1 calc R U . . .
C51 C 0.30271(10) 0.63587(12) 0.38224(5) 0.0321(4) Uani 1 1 d . . . . .
C52 C 0.32564(11) 0.56800(12) 0.40087(5) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.3053 0.5608 0.4224 0.046 Uiso 1 1 calc R U . . .
C53 C 0.37873(12) 0.51070(13) 0.38757(6) 0.0436(5) Uani 1 1 d . . . . .
H26 H 0.3941 0.4661 0.4005 0.052 Uiso 1 1 calc R U . . .
C54 C 0.40854(11) 0.51949(13) 0.35554(5) 0.0417(5) Uani 1 1 d . . . . .
H31 H 0.4428 0.4803 0.3466 0.050 Uiso 1 1 calc R U . . .
C55 C 0.38730(12) 0.58694(13) 0.33679(5) 0.0425(5) Uani 1 1 d . . . . .
H1L H 0.4075 0.5932 0.3151 0.051 Uiso 1 1 calc R U . . .
C56 C 0.33604(11) 0.64531(13) 0.35006(5) 0.0370(4) Uani 1 1 d . . . . .
H21 H 0.3236 0.6914 0.3375 0.044 Uiso 1 1 calc R U . . .
C57 C 0.42499(16) 0.66743(16) 0.50756(6) 0.0584(6) Uani 1 1 d . . . . .
H2AA H 0.4531 0.6342 0.4912 0.070 Uiso 1 1 calc R U . . .
H2AB H 0.3848 0.6340 0.5187 0.070 Uiso 1 1 calc R U . . .
C58 C 0.48423(15) 0.70171(19) 0.53311(6) 0.0644(7) Uani 1 1 d . . . . .
H1ZA H 0.4803 0.6731 0.5544 0.077 Uiso 1 1 calc R U . . .
H1ZB H 0.5393 0.6982 0.5249 0.077 Uiso 1 1 calc R U . . .
C59 C 0.45760(16) 0.78971(17) 0.53661(6) 0.0613(7) Uani 1 1 d . . . . .
H1YA H 0.4134 0.7952 0.5524 0.074 Uiso 1 1 calc R U . . .
H1YB H 0.5019 0.8246 0.5435 0.074 Uiso 1 1 calc R U . . .
C60 C 0.43119(16) 0.80773(17) 0.50140(6) 0.0616(7) Uani 1 1 d . . . . .
H1XA H 0.3967 0.8554 0.5007 0.074 Uiso 1 1 calc R U . . .
H1XB H 0.4773 0.8167 0.4869 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2292(2) 0.87376(19) 0.52085(6) 0.0703(8) Uani 1 1 d . . . . .
H1WA H 0.2775 0.9026 0.5278 0.084 Uiso 1 1 calc R U . . .
H1WB H 0.2194 0.8294 0.5364 0.084 Uiso 1 1 calc R U . . .
C62 C 0.15786(18) 0.93040(19) 0.51936(6) 0.0703(8) Uani 1 1 d . . . . .
H2CA H 0.1618 0.9725 0.5364 0.084 Uiso 1 1 calc R U . . .
H2CB H 0.1077 0.9009 0.5224 0.084 Uiso 1 1 calc R U . . .
C63 C 0.16294(17) 0.96652(15) 0.48440(6) 0.0602(7) Uani 1 1 d . . . . .
H2BA H 0.1095 0.9746 0.4750 0.072 Uiso 1 1 calc R U . . .
H2BB H 0.1911 1.0183 0.4847 0.072 Uiso 1 1 calc R U . . .
C64 C 0.20911(15) 0.90458(15) 0.46461(6) 0.0531(6) Uani 1 1 d . . . . .
H1VA H 0.1745 0.8801 0.4477 0.064 Uiso 1 1 calc R U . . .
H1VB H 0.2543 0.9303 0.4533 0.064 Uiso 1 1 calc R U . . .
Li1 Li 0.2584(2) 0.2817(2) 0.65111(9) 0.0415(8) Uani 1 1 d . . . . .
Li2 Li 0.2715(2) 0.7322(2) 0.47840(9) 0.0462(8) Uani 1 1 d . . . . .
N1 N 0.19507(9) 0.19279(11) 0.62888(4) 0.0375(4) Uani 1 1 d . . . . .
N2 N 0.22816(9) 0.22866(10) 0.69741(4) 0.0322(3) Uani 1 1 d . . . . .
N3 N 0.20354(10) 0.64586(11) 0.50113(4) 0.0399(4) Uani 1 1 d . . . . .
N4 N 0.22914(9) 0.68674(10) 0.43228(4) 0.0322(3) Uani 1 1 d . . . . .
O1 O 0.21602(11) 0.39013(9) 0.64322(4) 0.0547(4) Uani 1 1 d . . . . .
O2 O 0.36990(9) 0.28105(10) 0.63534(4) 0.0537(4) Uani 1 1 d . . . . .
O3 O 0.23726(12) 0.84409(10) 0.48720(4) 0.0574(4) Uani 1 1 d . . . . .
O4 O 0.38737(10) 0.73572(10) 0.49142(4) 0.0578(4) Uani 1 1 d . . . . .
H1 H 0.1448(13) 0.6031(13) 0.4249(5) 0.042(6) Uiso 1 1 d . . . . .
H13 H 0.1538(13) 0.1386(13) 0.7058(5) 0.036(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H17 0.9300 . ?
C1 C2 1.390(3) . ?
C1 N1 1.352(2) . ?
C2 H1O 0.9300 . ?
C2 C3 1.393(3) . ?
C3 H1H 0.9300 . ?
C3 C4 1.395(3) . ?
C4 C5 1.429(3) . ?
C4 Li1 2.697(4) . ?
C4 N1 1.373(2) . ?
C5 Li1 2.709(4) . ?
C5 N2 1.292(2) . ?
C5 H13 0.94(2) . ?
C6 C7 1.551(3) . ?
C6 C13 1.542(3) . ?
C6 C19 1.538(2) . ?
C6 N2 1.487(2) . ?
C7 C8 1.386(3) . ?
C7 C12 1.398(3) . ?
C8 H9 0.9300 . ?
C8 C9 1.393(3) . ?
C9 H1K 0.9300 . ?
C9 C10 1.373(3) . ?
C10 H27 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H1G 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H2 0.9300 . ?
C13 C14 1.391(3) . ?
C13 C18 1.392(3) . ?
C14 H10 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H1J 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H1C 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H1E 0.9300 . ?
C17 C18 1.393(3) . ?
C18 H1B 0.9300 . ?
C19 C20 1.383(3) . ?
C19 C24 1.403(3) . ?
C20 H14 0.9300 . ?
C20 C21 1.395(3) . ?
C21 H23 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H1N 0.9300 . ?
C22 C23 1.383(3) . ?
C23 H24 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H4 0.9300 . ?
C25 H1SA 0.9700 . ?
C25 H1SB 0.9700 . ?
C25 C26 1.450(3) . ?
C25 O1 1.417(3) . ?
C26 H5FA 0.9700 . ?
C26 H5FB 0.9700 . ?
C26 C27 1.481(4) . ?
C27 H1TA 0.9700 . ?
C27 H1TB 0.9700 . ?
C27 C28 1.478(5) . ?
C28 H6FA 0.9700 . ?
C28 H6FB 0.9700 . ?
C28 O1 1.436(3) . ?
C29 H1RA 0.9700 . ?
C29 H1RB 0.9700 . ?
C29 C30 1.504(3) . ?
C29 O2 1.429(3) . ?
C30 H1PA 0.9700 . ?
C30 H1PB 0.9700 . ?
C30 C31 1.505(3) . ?
C31 H1QA 0.9700 . ?
C31 H1QB 0.9700 . ?
C31 C32 1.503(3) . ?
C32 H1UA 0.9700 . ?
C32 H1UB 0.9700 . ?
C32 O2 1.434(3) . ?
C33 H1I 0.9300 . ?
C33 C34 1.394(3) . ?
C33 N3 1.346(3) . ?
C34 H1M 0.9300 . ?
C34 C35 1.389(3) . ?
C35 H1F 0.9300 . ?
C35 C36 1.400(3) . ?
C36 C37 1.427(3) . ?
C36 Li2 2.710(4) . ?
C36 N3 1.380(2) . ?
C37 Li2 2.716(4) . ?
C37 N4 1.289(2) . ?
C37 H1 0.96(2) . ?
C38 C39 1.545(2) . ?
C38 C45 1.544(3) . ?
C38 C51 1.546(3) . ?
C38 N4 1.491(2) . ?
C39 C40 1.400(3) . ?
C39 C44 1.384(3) . ?
C40 H1D 0.9300 . ?
C40 C41 1.386(3) . ?
C41 H25 0.9300 . ?
C41 C42 1.385(3) . ?
C42 H30 0.9300 . ?
C42 C43 1.376(3) . ?
C43 H19 0.9300 . ?
C43 C44 1.398(3) . ?
C44 H18 0.9300 . ?
C45 C46 1.390(3) . ?
C45 C50 1.397(3) . ?
C46 H1A 0.9300 . ?
C46 C47 1.389(3) . ?
C47 H29 0.9300 . ?
C47 C48 1.384(3) . ?
C48 H32 0.9300 . ?
C48 C49 1.384(3) . ?
C49 H28 0.9300 . ?
C49 C50 1.387(3) . ?
C50 H22 0.9300 . ?
C51 C52 1.391(3) . ?
C51 C56 1.403(3) . ?
C52 H20 0.9300 . ?
C52 C53 1.392(3) . ?
C53 H26 0.9300 . ?
C53 C54 1.374(3) . ?
C54 H31 0.9300 . ?
C54 C55 1.381(3) . ?
C55 H1L 0.9300 . ?
C55 C56 1.385(3) . ?
C56 H21 0.9300 . ?
C57 H2AA 0.9700 . ?
C57 H2AB 0.9700 . ?
C57 C58 1.521(3) . ?
C57 O4 1.434(3) . ?
C58 H1ZA 0.9700 . ?
C58 H1ZB 0.9700 . ?
C58 C59 1.517(4) . ?
C59 H1YA 0.9700 . ?
C59 H1YB 0.9700 . ?
C59 C60 1.497(3) . ?
C60 H1XA 0.9700 . ?
C60 H1XB 0.9700 . ?
C60 O4 1.443(3) . ?
C61 H1WA 0.9700 . ?
C61 H1WB 0.9700 . ?
C61 C62 1.506(4) . ?
C61 O3 1.431(3) . ?
C62 H2CA 0.9700 . ?
C62 H2CB 0.9700 . ?
C62 C63 1.514(4) . ?
C63 H2BA 0.9700 . ?
C63 H2BB 0.9700 . ?
C63 C64 1.496(3) . ?
C64 H1VA 0.9700 . ?
C64 H1VB 0.9700 . ?
C64 O3 1.418(3) . ?
Li1 N1 2.003(4) . ?
Li1 N2 2.098(4) . ?
Li1 O1 1.940(4) . ?
Li1 O2 1.951(4) . ?
Li2 N3 2.024(4) . ?
Li2 N4 2.102(4) . ?
Li2 O3 1.954(4) . ?
Li2 O4 1.989(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
_geom_angle_publ_flag
C2 C1 H17 124.0 . . ?
N1 C1 H17 124.0 . . ?
N1 C1 C2 111.94(18) . . ?
C1 C2 H1O 127.1 . . ?
C1 C2 C3 105.90(18) . . ?
C3 C2 H1O 127.1 . . ?
C2 C3 H1H 126.9 . . ?
C2 C3 C4 106.24(19) . . ?
C4 C3 H1H 126.9 . . ?
C3 C4 C5 128.06(19) . . ?
C3 C4 Li1 156.74(17) . . ?
C5 C4 Li1 75.15(13) . . ?
N1 C4 C3 110.76(17) . . ?
N1 C4 C5 121.13(17) . . ?
N1 C4 Li1 45.99(11) . . ?
C4 C5 Li1 74.19(13) . . ?
C4 C5 H13 116.2(13) . . ?
Li1 C5 H13 169.1(13) . . ?
N2 C5 C4 122.86(18) . . ?
N2 C5 Li1 48.84(12) . . ?
N2 C5 H13 121.0(13) . . ?
C13 C6 C7 106.58(14) . . ?
C19 C6 C7 111.20(15) . . ?
C19 C6 C13 110.73(15) . . ?
N2 C6 C7 110.05(14) . . ?
N2 C6 C13 107.16(15) . . ?
N2 C6 C19 110.95(14) . . ?
C8 C7 C6 122.72(16) . . ?
C8 C7 C12 117.80(18) . . ?
C12 C7 C6 119.48(17) . . ?
C7 C8 H9 119.6 . . ?
C7 C8 C9 120.90(18) . . ?
C9 C8 H9 119.6 . . ?
C8 C9 H1K 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H1K 119.7 . . ?
C9 C10 H27 120.3 . . ?
C9 C10 C11 119.43(19) . . ?
C11 C10 H27 120.3 . . ?
C10 C11 H1G 120.0 . . ?
C12 C11 C10 120.06(18) . . ?
C12 C11 H1G 120.0 . . ?
C7 C12 H2 119.4 . . ?
C11 C12 C7 121.25(19) . . ?
C11 C12 H2 119.4 . . ?
C14 C13 C6 119.20(17) . . ?
C14 C13 C18 117.91(18) . . ?
C18 C13 C6 122.71(17) . . ?
C13 C14 H10 119.3 . . ?
C15 C14 C13 121.32(19) . . ?
C15 C14 H10 119.3 . . ?
C14 C15 H1J 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H1J 119.9 . . ?
C15 C16 H1C 120.2 . . ?
C15 C16 C17 119.60(19) . . ?
C17 C16 H1C 120.2 . . ?
C16 C17 H1E 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H1E 120.0 . . ?
C13 C18 C17 121.0(2) . . ?
C13 C18 H1B 119.5 . . ?
C17 C18 H1B 119.5 . . ?
C20 C19 C6 124.50(17) . . ?
C20 C19 C24 118.00(17) . . ?
C24 C19 C6 117.49(17) . . ?
C19 C20 H14 119.5 . . ?
C19 C20 C21 121.07(19) . . ?
C21 C20 H14 119.5 . . ?
C20 C21 H23 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H23 119.9 . . ?
C21 C22 H1N 120.3 . . ?
C23 C22 C21 119.35(19) . . ?
C23 C22 H1N 120.3 . . ?
C22 C23 H24 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H24 119.8 . . ?
C19 C24 H4 119.5 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H4 119.5 . . ?
H1SA C25 H1SB 108.4 . . ?
C26 C25 H1SA 110.0 . . ?
C26 C25 H1SB 110.0 . . ?
O1 C25 H1SA 110.0 . . ?
O1 C25 H1SB 110.0 . . ?
O1 C25 C26 108.4(2) . . ?
C25 C26 H5FA 110.4 . . ?
C25 C26 H5FB 110.4 . . ?
C25 C26 C27 106.7(2) . . ?
H5FA C26 H5FB 108.6 . . ?
C27 C26 H5FA 110.4 . . ?
C27 C26 H5FB 110.4 . . ?
C26 C27 H1TA 110.9 . . ?
C26 C27 H1TB 110.9 . . ?
H1TA C27 H1TB 108.9 . . ?
C28 C27 C26 104.2(3) . . ?
C28 C27 H1TA 110.9 . . ?
C28 C27 H1TB 110.9 . . ?
C27 C28 H6FA 110.4 . . ?
C27 C28 H6FB 110.4 . . ?
H6FA C28 H6FB 108.6 . . ?
O1 C28 C27 106.8(2) . . ?
O1 C28 H6FA 110.4 . . ?
O1 C28 H6FB 110.4 . . ?
H1RA C29 H1RB 108.9 . . ?
C30 C29 H1RA 110.8 . . ?
C30 C29 H1RB 110.8 . . ?
O2 C29 H1RA 110.8 . . ?
O2 C29 H1RB 110.8 . . ?
O2 C29 C30 104.70(18) . . ?
C29 C30 H1PA 111.3 . . ?
C29 C30 H1PB 111.3 . . ?
C29 C30 C31 102.56(19) . . ?
H1PA C30 H1PB 109.2 . . ?
C31 C30 H1PA 111.3 . . ?
C31 C30 H1PB 111.3 . . ?
C30 C31 H1QA 110.8 . . ?
C30 C31 H1QB 110.8 . . ?
H1QA C31 H1QB 108.8 . . ?
C32 C31 C30 104.9(2) . . ?
C32 C31 H1QA 110.8 . . ?
C32 C31 H1QB 110.8 . . ?
C31 C32 H1UA 110.2 . . ?
C31 C32 H1UB 110.2 . . ?
H1UA C32 H1UB 108.5 . . ?
O2 C32 C31 107.3(2) . . ?
O2 C32 H1UA 110.2 . . ?
O2 C32 H1UB 110.2 . . ?
C34 C33 H1I 123.8 . . ?
N3 C33 H1I 123.8 . . ?
N3 C33 C34 112.44(18) . . ?
C33 C34 H1M 127.1 . . ?
C35 C34 C33 105.86(19) . . ?
C35 C34 H1M 127.1 . . ?
C34 C35 H1F 127.0 . . ?
C34 C35 C36 106.09(19) . . ?
C36 C35 H1F 127.0 . . ?
C35 C36 C37 127.72(18) . . ?
C35 C36 Li2 157.21(16) . . ?
C37 C36 Li2 74.99(13) . . ?
N3 C36 C35 110.92(17) . . ?
N3 C36 C37 121.35(17) . . ?
N3 C36 Li2 46.47(12) . . ?
C36 C37 Li2 74.50(13) . . ?
C36 C37 H1 113.9(13) . . ?
Li2 C37 H1 171.1(13) . . ?
N4 C37 C36 123.12(18) . . ?
N4 C37 Li2 48.71(12) . . ?
N4 C37 H1 123.0(13) . . ?
C39 C38 C51 111.54(15) . . ?
C45 C38 C39 111.36(15) . . ?
C45 C38 C51 107.03(15) . . ?
N4 C38 C39 110.21(14) . . ?
N4 C38 C45 107.15(15) . . ?
N4 C38 C51 109.39(15) . . ?
C40 C39 C38 118.02(17) . . ?
C44 C39 C38 124.22(16) . . ?
C44 C39 C40 117.72(17) . . ?
C39 C40 H1D 119.3 . . ?
C41 C40 C39 121.43(19) . . ?
C41 C40 H1D 119.3 . . ?
C40 C41 H25 120.0 . . ?
C42 C41 C40 119.90(19) . . ?
C42 C41 H25 120.0 . . ?
C41 C42 H30 120.2 . . ?
C43 C42 C41 119.53(19) . . ?
C43 C42 H30 120.2 . . ?
C42 C43 H19 119.8 . . ?
C42 C43 C44 120.44(19) . . ?
C44 C43 H19 119.8 . . ?
C39 C44 C43 120.98(18) . . ?
C39 C44 H18 119.5 . . ?
C43 C44 H18 119.5 . . ?
C46 C45 C38 123.36(17) . . ?
C46 C45 C50 118.09(18) . . ?
C50 C45 C38 118.50(17) . . ?
C45 C46 H1A 119.6 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H1A 119.6 . . ?
C46 C47 H29 119.8 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H29 119.8 . . ?
C47 C48 H32 120.3 . . ?
C49 C48 C47 119.3(2) . . ?
C49 C48 H32 120.3 . . ?
C48 C49 H28 119.9 . . ?
C48 C49 C50 120.3(2) . . ?
C50 C49 H28 119.9 . . ?
C45 C50 H22 119.5 . . ?
C49 C50 C45 120.96(19) . . ?
C49 C50 H22 119.5 . . ?
C52 C51 C38 122.64(16) . . ?
C52 C51 C56 117.83(18) . . ?
C56 C51 C38 119.53(17) . . ?
C51 C52 H20 119.6 . . ?
C51 C52 C53 120.77(18) . . ?
C53 C52 H20 119.6 . . ?
C52 C53 H26 119.7 . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 H26 119.7 . . ?
C53 C54 H31 120.2 . . ?
C53 C54 C55 119.57(19) . . ?
C55 C54 H31 120.2 . . ?
C54 C55 H1L 119.8 . . ?
C54 C55 C56 120.36(19) . . ?
C56 C55 H1L 119.8 . . ?
C51 C56 H21 119.6 . . ?
C55 C56 C51 120.84(19) . . ?
C55 C56 H21 119.6 . . ?
H2AA C57 H2AB 108.6 . . ?
C58 C57 H2AA 110.3 . . ?
C58 C57 H2AB 110.3 . . ?
O4 C57 H2AA 110.3 . . ?
O4 C57 H2AB 110.3 . . ?
O4 C57 C58 106.9(2) . . ?
C57 C58 H1ZA 111.2 . . ?
C57 C58 H1ZB 111.2 . . ?
H1ZA C58 H1ZB 109.1 . . ?
C59 C58 C57 103.1(2) . . ?
C59 C58 H1ZA 111.2 . . ?
C59 C58 H1ZB 111.2 . . ?
C58 C59 H1YA 111.6 . . ?
C58 C59 H1YB 111.6 . . ?
H1YA C59 H1YB 109.4 . . ?
C60 C59 C58 100.8(2) . . ?
C60 C59 H1YA 111.6 . . ?
C60 C59 H1YB 111.6 . . ?
C59 C60 H1XA 110.9 . . ?
C59 C60 H1XB 110.9 . . ?
H1XA C60 H1XB 109.0 . . ?
O4 C60 C59 104.0(2) . . ?
O4 C60 H1XA 110.9 . . ?
O4 C60 H1XB 110.9 . . ?
H1WA C61 H1WB 108.9 . . ?
C62 C61 H1WA 110.9 . . ?
C62 C61 H1WB 110.9 . . ?
O3 C61 H1WA 110.9 . . ?
O3 C61 H1WB 110.9 . . ?
O3 C61 C62 104.3(2) . . ?
C61 C62 H2CA 111.0 . . ?
C61 C62 H2CB 111.0 . . ?
C61 C62 C63 103.6(2) . . ?
H2CA C62 H2CB 109.0 . . ?
C63 C62 H2CA 111.0 . . ?
C63 C62 H2CB 111.0 . . ?
C62 C63 H2BA 110.9 . . ?
C62 C63 H2BB 110.9 . . ?
H2BA C63 H2BB 108.9 . . ?
C64 C63 C62 104.2(2) . . ?
C64 C63 H2BA 110.9 . . ?
C64 C63 H2BB 110.9 . . ?
C63 C64 H1VA 110.1 . . ?
C63 C64 H1VB 110.1 . . ?
H1VA C64 H1VB 108.4 . . ?
O3 C64 C63 108.12(18) . . ?
O3 C64 H1VA 110.1 . . ?
O3 C64 H1VB 110.1 . . ?
C4 Li1 C5 30.66(7) . . ?
N1 Li1 C4 29.55(8) . . ?
N1 Li1 C5 60.21(11) . . ?
N1 Li1 N2 87.72(15) . . ?
N2 Li1 C4 58.22(10) . . ?
N2 Li1 C5 27.62(7) . . ?
O1 Li1 C4 122.61(17) . . ?
O1 Li1 C5 122.42(16) . . ?
O1 Li1 N1 114.05(19) . . ?
O1 Li1 N2 115.86(17) . . ?
O1 Li1 O2 107.20(18) . . ?
O2 Li1 C4 124.73(17) . . ?
O2 Li1 C5 129.18(18) . . ?
O2 Li1 N1 110.52(18) . . ?
O2 Li1 N2 120.42(19) . . ?
C36 Li2 C37 30.51(7) . . ?
N3 Li2 C36 29.63(8) . . ?
N3 Li2 C37 60.10(11) . . ?
N3 Li2 N4 87.43(15) . . ?
N4 Li2 C36 57.93(11) . . ?
N4 Li2 C37 27.45(7) . . ?
O3 Li2 C36 120.76(18) . . ?
O3 Li2 C37 119.90(18) . . ?
O3 Li2 N3 114.6(2) . . ?
O3 Li2 N4 113.14(19) . . ?
O3 Li2 O4 101.92(18) . . ?
O4 Li2 C36 132.89(19) . . ?
O4 Li2 C37 135.84(19) . . ?
O4 Li2 N3 116.18(19) . . ?
O4 Li2 N4 124.1(2) . . ?
C1 N1 C4 105.16(16) . . ?
C1 N1 Li1 150.37(18) . . ?
C4 N1 Li1 104.46(15) . . ?
C5 N2 C6 118.06(16) . . ?
C5 N2 Li1 103.54(15) . . ?
C6 N2 Li1 138.32(15) . . ?
C33 N3 C36 104.68(17) . . ?
C33 N3 Li2 151.19(18) . . ?
C36 N3 Li2 103.90(16) . . ?
C37 N4 C38 117.37(16) . . ?
C37 N4 Li2 103.84(16) . . ?
C38 N4 Li2 138.79(16) . . ?
C25 O1 C28 108.59(19) . . ?
C25 O1 Li1 130.97(17) . . ?
C28 O1 Li1 119.34(19) . . ?
C29 O2 C32 107.18(17) . . ?
C29 O2 Li1 122.54(17) . . ?
C32 O2 Li1 124.77(19) . . ?
C61 O3 Li2 120.96(19) . . ?
C64 O3 C61 108.89(19) . . ?
C64 O3 Li2 129.83(17) . . ?
C57 O4 C60 107.36(18) . . ?
C57 O4 Li2 120.88(18) . . ?
C60 O4 Li2 125.52(19) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1418544'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H54 N4 Na2 O2'
_chemical_formula_sum            'C56 H54 N4 Na2 O2'
_chemical_formula_weight         861.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3375(5)
_cell_length_b                   17.8616(9)
_cell_length_c                   15.0867(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.528(5)
_cell_angle_gamma                90.00
_cell_volume                     2340.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      4.01
_cell_measurement_theta_max      70.95

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10068
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         70.95
_reflns_number_total             4424
_reflns_number_gt                3788
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0738P)²+1.2613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4424
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.92326(9) 0.91856(4) 0.41972(5) 0.0346(2) Uani 1 1 d . . .
O1 O 0.72079(18) 0.83319(9) 0.38261(12) 0.0490(4) Uani 1 1 d . . .
N1 N 1.18801(17) 0.97016(9) 0.55095(11) 0.0317(3) Uani 1 1 d . . .
N2 N 0.92412(16) 1.00459(8) 0.29225(10) 0.0277(3) Uani 1 1 d . . .
C1 C 1.1583(2) 0.91526(10) 0.60645(13) 0.0289(4) Uani 1 1 d . . .
C2 C 1.1931(2) 0.84424(11) 0.58003(14) 0.0341(4) Uani 1 1 d . . .
H4 H 1.1824 0.7985 0.6064 0.041 Uiso 1 1 calc R . .
C3 C 1.2471(2) 0.85586(11) 0.50623(14) 0.0365(4) Uani 1 1 d . . .
H14 H 1.2792 0.8196 0.4733 0.044 Uiso 1 1 calc R . .
C4 C 1.2430(2) 0.93319(11) 0.49222(13) 0.0349(4) Uani 1 1 d . . .
H9 H 1.2746 0.9566 0.4474 0.042 Uiso 1 1 calc R . .
C5 C 0.8895(2) 1.06984(10) 0.31505(13) 0.0295(4) Uani 1 1 d . . .
H1 H 0.8961 1.1103 0.2779 0.035 Uiso 1 1 calc R . .
C6 C 0.96017(19) 0.99931(10) 0.20386(12) 0.0262(4) Uani 1 1 d . . .
C7 C 0.93253(19) 0.91704(10) 0.17194(13) 0.0269(4) Uani 1 1 d . . .
C8 C 1.0032(2) 0.86094(11) 0.23851(14) 0.0336(4) Uani 1 1 d . . .
H13 H 1.0641 0.8743 0.3005 0.040 Uiso 1 1 calc R . .
C9 C 0.9839(3) 0.78607(11) 0.21365(16) 0.0409(5) Uani 1 1 d . . .
H29 H 1.0312 0.7496 0.2590 0.049 Uiso 1 1 calc R . .
C10 C 0.8942(2) 0.76513(11) 0.12129(17) 0.0433(5) Uani 1 1 d . . .
H24 H 0.8793 0.7148 0.1048 0.052 Uiso 1 1 calc R . .
C11 C 0.8274(2) 0.81973(12) 0.05437(16) 0.0418(5) Uani 1 1 d . . .
H19 H 0.7689 0.8060 -0.0079 0.050 Uiso 1 1 calc R . .
C12 C 0.8467(2) 0.89531(11) 0.07906(14) 0.0333(4) Uani 1 1 d . . .
H25 H 0.8016 0.9315 0.0329 0.040 Uiso 1 1 calc R . .
C13 C 1.1317(2) 1.01750(10) 0.22547(13) 0.0287(4) Uani 1 1 d . . .
C14 C 1.2177(2) 1.06285(12) 0.30096(14) 0.0365(4) Uani 1 1 d . . .
H17 H 1.1735 1.0811 0.3428 0.044 Uiso 1 1 calc R . .
C15 C 1.3695(2) 1.08127(13) 0.31482(16) 0.0458(5) Uani 1 1 d . . .
H26 H 1.4260 1.1113 0.3661 0.055 Uiso 1 1 calc R . .
C16 C 1.4364(2) 1.05544(14) 0.25323(17) 0.0472(5) Uani 1 1 d . . .
H27 H 1.5374 1.0683 0.2623 0.057 Uiso 1 1 calc R . .
C17 C 1.3521(2) 1.01024(13) 0.17766(17) 0.0438(5) Uani 1 1 d . . .
H22 H 1.3964 0.9925 0.1357 0.053 Uiso 1 1 calc R . .
C18 C 1.2012(2) 0.99131(12) 0.16438(15) 0.0367(4) Uani 1 1 d . . .
H15 H 1.1458 0.9605 0.1136 0.044 Uiso 1 1 calc R . .
C19 C 0.8557(2) 1.05232(10) 0.12715(12) 0.0279(4) Uani 1 1 d . . .
C20 C 0.9110(2) 1.10686(11) 0.08231(14) 0.0359(4) Uani 1 1 d . . .
H12 H 1.0163 1.1110 0.0963 0.043 Uiso 1 1 calc R . .
C21 C 0.8103(3) 1.15531(12) 0.01669(16) 0.0475(5) Uani 1 1 d . . .
H20 H 0.8489 1.1914 -0.0130 0.057 Uiso 1 1 calc R . .
C22 C 0.6538(3) 1.15063(12) -0.00494(16) 0.0479(5) Uani 1 1 d . . .
H23 H 0.5872 1.1836 -0.0485 0.057 Uiso 1 1 calc R . .
C23 C 0.5969(2) 1.09657(12) 0.03862(15) 0.0420(5) Uani 1 1 d . . .
H16 H 0.4914 1.0930 0.0243 0.050 Uiso 1 1 calc R . .
C24 C 0.6960(2) 1.04775(11) 0.10346(14) 0.0340(4) Uani 1 1 d . . .
H21 H 0.6561 1.0112 0.1319 0.041 Uiso 1 1 calc R . .
C25 C 0.5876(3) 0.85566(17) 0.4025(2) 0.0643(7) Uani 1 1 d . . .
H31A H 0.5808 0.9098 0.4040 0.077 Uiso 1 1 calc R . .
H31B H 0.5924 0.8358 0.4633 0.077 Uiso 1 1 calc R . .
C26 C 0.4517(3) 0.8238(2) 0.3225(3) 0.0893(11) Uani 1 1 d . . .
H30A H 0.3752 0.8051 0.3464 0.107 Uiso 1 1 calc R . .
H30B H 0.4044 0.8617 0.2747 0.107 Uiso 1 1 calc R . .
C27 C 0.5119(4) 0.7641(3) 0.2831(3) 0.1160(17) Uani 1 1 d . . .
H32A H 0.4552 0.7600 0.2150 0.139 Uiso 1 1 calc R . .
H32B H 0.5048 0.7169 0.3129 0.139 Uiso 1 1 calc R . .
C28 C 0.6743(3) 0.78343(18) 0.3026(2) 0.0664(8) Uani 1 1 d . . .
H28A H 0.7376 0.7387 0.3172 0.080 Uiso 1 1 calc R . .
H28B H 0.6844 0.8077 0.2477 0.080 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.3315(17) . ?
Na1 N1 2.3586(17) 3_776 ?
Na1 N2 2.4641(16) . ?
Na1 N1 2.6998(17) . ?
Na1 C4 2.790(2) . ?
Na1 C1 2.8670(19) . ?
Na1 C3 3.034(2) . ?
Na1 C1 3.054(2) 3_776 ?
Na1 C2 3.080(2) . ?
Na1 C5 3.0870(19) . ?
Na1 Na1 3.7199(15) 3_776 ?
O1 C28 1.432(3) . ?
O1 C25 1.439(3) . ?
N1 C4 1.349(2) . ?
N1 C1 1.382(2) . ?
N1 Na1 2.3586(17) 3_776 ?
N2 C5 1.289(2) . ?
N2 C6 1.493(2) . ?
C1 C2 1.403(3) . ?
C1 C5 1.436(3) 3_776 ?
C1 Na1 3.054(2) 3_776 ?
C2 C3 1.396(3) . ?
C2 H4 0.9300 . ?
C3 C4 1.396(3) . ?
C3 H14 0.9300 . ?
C4 H9 0.9300 . ?
C5 C1 1.436(3) 3_776 ?
C5 H1 0.9300 . ?
C6 C19 1.536(2) . ?
C6 C7 1.538(2) . ?
C6 C13 1.547(2) . ?
C7 C12 1.390(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.383(3) . ?
C8 H13 0.9300 . ?
C9 C10 1.388(3) . ?
C9 H29 0.9300 . ?
C10 C11 1.377(3) . ?
C10 H24 0.9300 . ?
C11 C12 1.395(3) . ?
C11 H19 0.9300 . ?
C12 H25 0.9300 . ?
C13 C14 1.388(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.394(3) . ?
C14 H17 0.9300 . ?
C15 C16 1.376(3) . ?
C15 H26 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H27 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H22 0.9300 . ?
C18 H15 0.9300 . ?
C19 C20 1.389(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.389(3) . ?
C20 H12 0.9300 . ?
C21 C22 1.378(3) . ?
C21 H20 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H16 0.9300 . ?
C24 H21 0.9300 . ?
C25 C26 1.505(4) . ?
C25 H31A 0.9700 . ?
C25 H31B 0.9700 . ?
C26 C27 1.432(5) . ?
C26 H30A 0.9700 . ?
C26 H30B 0.9700 . ?
C27 C28 1.476(4) . ?
C27 H32A 0.9700 . ?
C27 H32B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
_geom_angle_publ_flag
O1 Na1 N1 102.83(6) . 3_776 ?
O1 Na1 N2 117.06(6) . . ?
N1 Na1 N2 75.44(5) 3_776 . ?
O1 Na1 N1 147.46(6) . . ?
N1 Na1 N1 85.56(6) 3_776 . ?
N2 Na1 N1 95.46(5) . . ?
O1 Na1 C4 144.32(7) . . ?
N1 Na1 C4 109.22(6) 3_776 . ?
N2 Na1 C4 86.45(6) . . ?
N1 Na1 C4 28.38(5) . . ?
O1 Na1 C1 118.92(6) . . ?
N1 Na1 C1 93.68(6) 3_776 . ?
N2 Na1 C1 123.99(6) . . ?
N1 Na1 C1 28.54(5) . . ?
C4 Na1 C1 45.03(5) . . ?
O1 Na1 C3 117.02(6) . . ?
N1 Na1 C3 131.95(6) 3_776 . ?
N2 Na1 C3 106.12(6) . . ?
N1 Na1 C3 46.42(5) . . ?
C4 Na1 C3 27.32(6) . . ?
C1 Na1 C3 44.51(5) . . ?
O1 Na1 C1 117.56(6) . 3_776 ?
N1 Na1 C1 25.71(5) 3_776 3_776 ?
N2 Na1 C1 50.58(5) . 3_776 ?
N1 Na1 C1 83.16(5) . 3_776 ?
C4 Na1 C1 98.05(6) . 3_776 ?
C1 Na1 C1 102.23(5) . 3_776 ?
C3 Na1 C1 125.20(6) . 3_776 ?
O1 Na1 C2 105.33(6) . . ?
N1 Na1 C2 120.37(6) 3_776 . ?
N2 Na1 C2 130.20(6) . . ?
N1 Na1 C2 46.07(5) . . ?
C4 Na1 C2 44.20(6) . . ?
C1 Na1 C2 26.99(5) . . ?
C3 Na1 C2 26.38(5) . . ?
C1 Na1 C2 127.86(5) 3_776 . ?
O1 Na1 C5 121.88(6) . . ?
N1 Na1 C5 52.34(5) 3_776 . ?
N2 Na1 C5 23.62(5) . . ?
N1 Na1 C5 88.30(5) . . ?
C4 Na1 C5 90.69(6) . . ?
C1 Na1 C5 114.72(5) . . ?
C3 Na1 C5 116.20(6) . . ?
C1 Na1 C5 27.04(5) 3_776 . ?
C2 Na1 C5 132.79(5) . . ?
O1 Na1 Na1 138.81(5) . 3_776 ?
N1 Na1 Na1 46.35(4) 3_776 3_776 ?
N2 Na1 Na1 84.82(4) . 3_776 ?
N1 Na1 Na1 39.21(4) . 3_776 ?
C4 Na1 Na1 64.55(5) . 3_776 ?
C1 Na1 Na1 53.35(4) . 3_776 ?
C3 Na1 Na1 85.62(5) . 3_776 ?
C1 Na1 Na1 48.87(4) 3_776 3_776 ?
C2 Na1 Na1 79.46(4) . 3_776 ?
C5 Na1 Na1 65.86(4) . 3_776 ?
C28 O1 C25 109.31(19) . . ?
C28 O1 Na1 125.22(15) . . ?
C25 O1 Na1 117.01(14) . . ?
C4 N1 C1 105.07(16) . . ?
C4 N1 Na1 146.72(13) . 3_776 ?
C1 N1 Na1 106.52(11) . 3_776 ?
C4 N1 Na1 79.52(11) . . ?
C1 N1 Na1 82.46(10) . . ?
Na1 N1 Na1 94.44(6) 3_776 . ?
C5 N2 C6 117.13(15) . . ?
C5 N2 Na1 106.42(11) . . ?
C6 N2 Na1 136.38(11) . . ?
N1 C1 C2 110.53(16) . . ?
N1 C1 C5 124.10(16) . 3_776 ?
C2 C1 C5 125.20(17) . 3_776 ?
N1 C1 Na1 68.99(9) . . ?
C2 C1 Na1 85.01(11) . . ?
C5 C1 Na1 116.66(12) 3_776 . ?
N1 C1 Na1 47.77(9) . 3_776 ?
C2 C1 Na1 156.18(13) . 3_776 ?
C5 C1 Na1 77.77(10) 3_776 3_776 ?
Na1 C1 Na1 77.77(5) . 3_776 ?
C3 C2 C1 106.33(17) . . ?
C3 C2 Na1 74.97(11) . . ?
C1 C2 Na1 68.01(10) . . ?
C3 C2 H4 126.8 . . ?
C1 C2 H4 126.8 . . ?
Na1 C2 H4 121.9 . . ?
C4 C3 C2 105.66(17) . . ?
C4 C3 Na1 66.54(11) . . ?
C2 C3 Na1 78.65(11) . . ?
C4 C3 H14 127.2 . . ?
C2 C3 H14 127.2 . . ?
Na1 C3 H14 119.5 . . ?
N1 C4 C3 112.40(17) . . ?
N1 C4 Na1 72.10(10) . . ?
C3 C4 Na1 86.14(12) . . ?
N1 C4 H9 123.8 . . ?
C3 C4 H9 123.8 . . ?
Na1 C4 H9 109.7 . . ?
N2 C5 C1 124.87(17) . 3_776 ?
N2 C5 Na1 49.97(9) . . ?
C1 C5 Na1 75.19(10) 3_776 . ?
N2 C5 H1 117.6 . . ?
C1 C5 H1 117.6 3_776 . ?
Na1 C5 H1 166.2 . . ?
N2 C6 C19 110.17(14) . . ?
N2 C6 C7 105.85(13) . . ?
C19 C6 C7 111.45(14) . . ?
N2 C6 C13 110.72(14) . . ?
C19 C6 C13 110.58(14) . . ?
C7 C6 C13 107.96(14) . . ?
C12 C7 C8 117.95(17) . . ?
C12 C7 C6 123.41(16) . . ?
C8 C7 C6 118.57(16) . . ?
C9 C8 C7 121.15(19) . . ?
C9 C8 H13 119.4 . . ?
C7 C8 H13 119.4 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H29 119.9 . . ?
C10 C9 H29 119.9 . . ?
C11 C10 C9 119.29(19) . . ?
C11 C10 H24 120.4 . . ?
C9 C10 H24 120.4 . . ?
C10 C11 C12 120.69(19) . . ?
C10 C11 H19 119.7 . . ?
C12 C11 H19 119.7 . . ?
C7 C12 C11 120.64(19) . . ?
C7 C12 H25 119.7 . . ?
C11 C12 H25 119.7 . . ?
C14 C13 C18 118.06(17) . . ?
C14 C13 C6 122.53(16) . . ?
C18 C13 C6 119.31(16) . . ?
C13 C14 C15 120.72(19) . . ?
C13 C14 H17 119.6 . . ?
C15 C14 H17 119.6 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H26 119.7 . . ?
C14 C15 H26 119.7 . . ?
C15 C16 C17 119.36(19) . . ?
C15 C16 H27 120.3 . . ?
C17 C16 H27 120.3 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H22 120.0 . . ?
C18 C17 H22 120.0 . . ?
C13 C18 C17 121.23(19) . . ?
C13 C18 H15 119.4 . . ?
C17 C18 H15 119.4 . . ?
C20 C19 C24 117.86(17) . . ?
C20 C19 C6 123.52(16) . . ?
C24 C19 C6 118.57(16) . . ?
C19 C20 C21 120.54(19) . . ?
C19 C20 H12 119.7 . . ?
C21 C20 H12 119.7 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H20 119.6 . . ?
C20 C21 H20 119.6 . . ?
C21 C22 C23 119.34(19) . . ?
C21 C22 H23 120.3 . . ?
C23 C22 H23 120.3 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H16 119.9 . . ?
C24 C23 H16 119.9 . . ?
C23 C24 C19 121.13(19) . . ?
C23 C24 H21 119.4 . . ?
C19 C24 H21 119.4 . . ?
O1 C25 C26 105.5(2) . . ?
O1 C25 H31A 110.6 . . ?
C26 C25 H31A 110.6 . . ?
O1 C25 H31B 110.6 . . ?
C26 C25 H31B 110.6 . . ?
H31A C25 H31B 108.8 . . ?
C27 C26 C25 105.7(3) . . ?
C27 C26 H30A 110.6 . . ?
C25 C26 H30A 110.6 . . ?
C27 C26 H30B 110.6 . . ?
C25 C26 H30B 110.6 . . ?
H30A C26 H30B 108.7 . . ?
C26 C27 C28 105.9(3) . . ?
C26 C27 H32A 110.5 . . ?
C28 C27 H32A 110.5 . . ?
C26 C27 H32B 110.5 . . ?
C28 C27 H32B 110.5 . . ?
H32A C27 H32B 108.7 . . ?
O1 C28 C27 106.5(2) . . ?
O1 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Na1 O1 C28 132.2(2) 3_776 . . . ?
N2 Na1 O1 C28 52.2(2) . . . . ?
N1 Na1 O1 C28 -125.7(2) . . . . ?
C4 Na1 O1 C28 -74.2(2) . . . . ?
C1 Na1 O1 C28 -126.2(2) . . . . ?
C3 Na1 O1 C28 -75.5(2) . . . . ?
C1 Na1 O1 C28 109.6(2) 3_776 . . . ?
C2 Na1 O1 C28 -100.9(2) . . . . ?
C5 Na1 O1 C28 78.8(2) . . . . ?
Na1 Na1 O1 C28 167.62(19) 3_776 . . . ?
N1 Na1 O1 C25 -12.31(19) 3_776 . . . ?
N2 Na1 O1 C25 -92.34(19) . . . . ?
N1 Na1 O1 C25 89.8(2) . . . . ?
C4 Na1 O1 C25 141.33(18) . . . . ?
C1 Na1 O1 C25 89.28(19) . . . . ?
C3 Na1 O1 C25 140.02(18) . . . . ?
C1 Na1 O1 C25 -34.9(2) 3_776 . . . ?
C2 Na1 O1 C25 114.57(18) . . . . ?
C5 Na1 O1 C25 -65.71(19) . . . . ?
Na1 Na1 O1 C25 23.1(2) 3_776 . . . ?
O1 Na1 N1 C4 106.04(15) . . . . ?
N1 Na1 N1 C4 -146.97(13) 3_776 . . . ?
N2 Na1 N1 C4 -72.08(11) . . . . ?
C1 Na1 N1 C4 106.93(15) . . . . ?
C3 Na1 N1 C4 35.03(11) . . . . ?
C1 Na1 N1 C4 -121.24(11) 3_776 . . . ?
C2 Na1 N1 C4 71.86(12) . . . . ?
C5 Na1 N1 C4 -94.61(11) . . . . ?
Na1 Na1 N1 C4 -146.97(13) 3_776 . . . ?
O1 Na1 N1 C1 -0.89(16) . . . . ?
N1 Na1 N1 C1 106.10(11) 3_776 . . . ?
N2 Na1 N1 C1 -179.00(10) . . . . ?
C4 Na1 N1 C1 -106.93(15) . . . . ?
C3 Na1 N1 C1 -71.89(11) . . . . ?
C1 Na1 N1 C1 131.83(9) 3_776 . . . ?
C2 Na1 N1 C1 -35.06(10) . . . . ?
C5 Na1 N1 C1 158.46(10) . . . . ?
Na1 Na1 N1 C1 106.10(11) 3_776 . . . ?
O1 Na1 N1 Na1 -106.99(11) . . . 3_776 ?
N1 Na1 N1 Na1 0.0 3_776 . . 3_776 ?
N2 Na1 N1 Na1 74.89(6) . . . 3_776 ?
C4 Na1 N1 Na1 146.97(13) . . . 3_776 ?
C1 Na1 N1 Na1 -106.10(11) . . . 3_776 ?
C3 Na1 N1 Na1 -178.00(9) . . . 3_776 ?
C1 Na1 N1 Na1 25.73(5) 3_776 . . 3_776 ?
C2 Na1 N1 Na1 -141.17(8) . . . 3_776 ?
C5 Na1 N1 Na1 52.36(5) . . . 3_776 ?
O1 Na1 N2 C5 108.17(12) . . . . ?
N1 Na1 N2 C5 10.99(11) 3_776 . . . ?
N1 Na1 N2 C5 -72.97(12) . . . . ?
C4 Na1 N2 C5 -99.92(12) . . . . ?
C1 Na1 N2 C5 -73.55(13) . . . . ?
C3 Na1 N2 C5 -119.09(12) . . . . ?
C1 Na1 N2 C5 3.53(10) 3_776 . . . ?
C2 Na1 N2 C5 -106.69(12) . . . . ?
Na1 Na1 N2 C5 -35.18(11) 3_776 . . . ?
O1 Na1 N2 C6 -75.23(16) . . . . ?
N1 Na1 N2 C6 -172.41(16) 3_776 . . . ?
N1 Na1 N2 C6 103.63(15) . . . . ?
C4 Na1 N2 C6 76.68(16) . . . . ?
C1 Na1 N2 C6 103.05(16) . . . . ?
C3 Na1 N2 C6 57.51(16) . . . . ?
C1 Na1 N2 C6 -179.87(18) 3_776 . . . ?
C2 Na1 N2 C6 69.91(17) . . . . ?
C5 Na1 N2 C6 176.6(2) . . . . ?
Na1 Na1 N2 C6 141.42(15) 3_776 . . . ?
C4 N1 C1 C2 -1.0(2) . . . . ?
Na1 N1 C1 C2 168.34(13) 3_776 . . . ?
Na1 N1 C1 C2 75.92(14) . . . . ?
C4 N1 C1 C5 174.36(17) . . . 3_776 ?
Na1 N1 C1 C5 -16.3(2) 3_776 . . 3_776 ?
Na1 N1 C1 C5 -108.69(17) . . . 3_776 ?
C4 N1 C1 Na1 -76.96(12) . . . . ?
Na1 N1 C1 Na1 92.42(7) 3_776 . . . ?
C4 N1 C1 Na1 -169.37(17) . . . 3_776 ?
Na1 N1 C1 Na1 -92.42(7) . . . 3_776 ?
O1 Na1 C1 N1 179.45(10) . . . . ?
N1 Na1 C1 N1 -73.71(11) 3_776 . . . ?
N2 Na1 C1 N1 1.20(12) . . . . ?
C4 Na1 C1 N1 40.00(10) . . . . ?
C3 Na1 C1 N1 79.18(11) . . . . ?
C1 Na1 C1 N1 -49.20(9) 3_776 . . . ?
C2 Na1 C1 N1 114.25(16) . . . . ?
C5 Na1 C1 N1 -23.83(11) . . . . ?
Na1 Na1 C1 N1 -49.20(9) 3_776 . . . ?
O1 Na1 C1 C2 65.21(13) . . . . ?
N1 Na1 C1 C2 172.05(12) 3_776 . . . ?
N2 Na1 C1 C2 -113.05(12) . . . . ?
N1 Na1 C1 C2 -114.25(16) . . . . ?
C4 Na1 C1 C2 -74.24(12) . . . . ?
C3 Na1 C1 C2 -35.07(11) . . . . ?
C1 Na1 C1 C2 -163.44(13) 3_776 . . . ?
C5 Na1 C1 C2 -138.07(11) . . . . ?
Na1 Na1 C1 C2 -163.44(13) 3_776 . . . ?
O1 Na1 C1 C5 -61.92(15) . . . 3_776 ?
N1 Na1 C1 C5 44.92(14) 3_776 . . 3_776 ?
N2 Na1 C1 C5 119.82(13) . . . 3_776 ?
N1 Na1 C1 C5 118.63(18) . . . 3_776 ?
C4 Na1 C1 C5 158.63(17) . . . 3_776 ?
C3 Na1 C1 C5 -162.19(17) . . . 3_776 ?
C1 Na1 C1 C5 69.43(12) 3_776 . . 3_776 ?
C2 Na1 C1 C5 -127.13(19) . . . 3_776 ?
C5 Na1 C1 C5 94.80(13) . . . 3_776 ?
Na1 Na1 C1 C5 69.43(12) 3_776 . . 3_776 ?
O1 Na1 C1 Na1 -131.35(6) . . . 3_776 ?
N1 Na1 C1 Na1 -24.51(5) 3_776 . . 3_776 ?
N2 Na1 C1 Na1 50.39(7) . . . 3_776 ?
N1 Na1 C1 Na1 49.20(9) . . . 3_776 ?
C4 Na1 C1 Na1 89.20(8) . . . 3_776 ?
C3 Na1 C1 Na1 128.38(8) . . . 3_776 ?
C1 Na1 C1 Na1 0.0 3_776 . . 3_776 ?
C2 Na1 C1 Na1 163.44(13) . . . 3_776 ?
C5 Na1 C1 Na1 25.37(6) . . . 3_776 ?
N1 C1 C2 C3 0.4(2) . . . . ?
C5 C1 C2 C3 -174.88(17) 3_776 . . . ?
Na1 C1 C2 C3 65.81(14) . . . . ?
Na1 C1 C2 C3 22.2(4) 3_776 . . . ?
N1 C1 C2 Na1 -65.36(12) . . . . ?
C5 C1 C2 Na1 119.31(18) 3_776 . . . ?
Na1 C1 C2 Na1 -43.6(3) 3_776 . . . ?
O1 Na1 C2 C3 120.49(12) . . . . ?
N1 Na1 C2 C3 -124.20(12) 3_776 . . . ?
N2 Na1 C2 C3 -27.66(14) . . . . ?
N1 Na1 C2 C3 -77.76(12) . . . . ?
C4 Na1 C2 C3 -37.37(12) . . . . ?
C1 Na1 C2 C3 -114.99(17) . . . . ?
C1 Na1 C2 C3 -94.33(12) 3_776 . . . ?
C5 Na1 C2 C3 -59.19(14) . . . . ?
Na1 Na1 C2 C3 -101.54(12) 3_776 . . . ?
O1 Na1 C2 C1 -124.52(12) . . . . ?
N1 Na1 C2 C1 -9.21(13) 3_776 . . . ?
N2 Na1 C2 C1 87.33(13) . . . . ?
N1 Na1 C2 C1 37.22(10) . . . . ?
C4 Na1 C2 C1 77.62(12) . . . . ?
C3 Na1 C2 C1 114.99(17) . . . . ?
C1 Na1 C2 C1 20.66(16) 3_776 . . . ?
C5 Na1 C2 C1 55.80(14) . . . . ?
Na1 Na1 C2 C1 13.45(11) 3_776 . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
Na1 C2 C3 C4 61.45(13) . . . . ?
C1 C2 C3 Na1 -61.13(13) . . . . ?
O1 Na1 C3 C4 178.33(12) . . . . ?
N1 Na1 C3 C4 -39.16(14) 3_776 . . . ?
N2 Na1 C3 C4 45.56(12) . . . . ?
N1 Na1 C3 C4 -36.48(11) . . . . ?
C1 Na1 C3 C4 -76.86(13) . . . . ?
C1 Na1 C3 C4 -7.22(14) 3_776 . . . ?
C2 Na1 C3 C4 -112.78(17) . . . . ?
C5 Na1 C3 C4 22.59(13) . . . . ?
Na1 Na1 C3 C4 -37.75(11) 3_776 . . . ?
O1 Na1 C3 C2 -68.88(13) . . . . ?
N1 Na1 C3 C2 73.62(14) 3_776 . . . ?
N2 Na1 C3 C2 158.34(11) . . . . ?
N1 Na1 C3 C2 76.30(12) . . . . ?
C4 Na1 C3 C2 112.78(17) . . . . ?
C1 Na1 C3 C2 35.92(11) . . . . ?
C1 Na1 C3 C2 105.57(12) 3_776 . . . ?
C5 Na1 C3 C2 135.38(11) . . . . ?
Na1 Na1 C3 C2 75.03(11) 3_776 . . . ?
C1 N1 C4 C3 1.3(2) . . . . ?
Na1 N1 C4 C3 -159.94(18) 3_776 . . . ?
Na1 N1 C4 C3 -77.90(15) . . . . ?
C1 N1 C4 Na1 79.17(12) . . . . ?
Na1 N1 C4 Na1 -82.0(2) 3_776 . . . ?
C2 C3 C4 N1 -1.0(2) . . . . ?
Na1 C3 C4 N1 68.84(14) . . . . ?
C2 C3 C4 Na1 -69.85(14) . . . . ?
O1 Na1 C4 N1 -117.58(13) . . . . ?
N1 Na1 C4 N1 35.14(14) 3_776 . . . ?
N2 Na1 C4 N1 108.38(11) . . . . ?
C1 Na1 C4 N1 -40.25(10) . . . . ?
C3 Na1 C4 N1 -115.03(17) . . . . ?
C1 Na1 C4 N1 59.02(11) 3_776 . . . ?
C2 Na1 C4 N1 -79.04(12) . . . . ?
C5 Na1 C4 N1 85.13(11) . . . . ?
Na1 Na1 C4 N1 22.43(9) 3_776 . . . ?
O1 Na1 C4 C3 -2.55(18) . . . . ?
N1 Na1 C4 C3 150.17(11) 3_776 . . . ?
N2 Na1 C4 C3 -136.59(12) . . . . ?
N1 Na1 C4 C3 115.03(17) . . . . ?
C1 Na1 C4 C3 74.78(12) . . . . ?
C1 Na1 C4 C3 174.05(11) 3_776 . . . ?
C2 Na1 C4 C3 35.99(11) . . . . ?
C5 Na1 C4 C3 -159.84(12) . . . . ?
Na1 Na1 C4 C3 137.47(12) 3_776 . . . ?
C6 N2 C5 C1 175.55(16) . . . 3_776 ?
Na1 N2 C5 C1 -7.1(2) . . . 3_776 ?
C6 N2 C5 Na1 -177.37(18) . . . . ?
O1 Na1 C5 N2 -85.13(13) . . . . ?
N1 Na1 C5 N2 -166.52(14) 3_776 . . . ?
N1 Na1 C5 N2 107.78(12) . . . . ?
C4 Na1 C5 N2 79.49(12) . . . . ?
C1 Na1 C5 N2 118.91(12) . . . . ?
C3 Na1 C5 N2 69.34(12) . . . . ?
C1 Na1 C5 N2 -173.99(17) 3_776 . . . ?
C2 Na1 C5 N2 94.51(13) . . . . ?
Na1 Na1 C5 N2 141.04(12) 3_776 . . . ?
O1 Na1 C5 C1 88.86(11) . . . 3_776 ?
N1 Na1 C5 C1 7.47(10) 3_776 . . 3_776 ?
N2 Na1 C5 C1 173.99(17) . . . 3_776 ?
N1 Na1 C5 C1 -78.23(10) . . . 3_776 ?
C4 Na1 C5 C1 -106.52(10) . . . 3_776 ?
C1 Na1 C5 C1 -67.09(12) . . . 3_776 ?
C3 Na1 C5 C1 -116.67(10) . . . 3_776 ?
C2 Na1 C5 C1 -91.50(11) . . . 3_776 ?
Na1 Na1 C5 C1 -44.96(9) 3_776 . . 3_776 ?
C5 N2 C6 C19 -37.2(2) . . . . ?
Na1 N2 C6 C19 146.47(13) . . . . ?
C5 N2 C6 C7 -157.82(15) . . . . ?
Na1 N2 C6 C7 25.8(2) . . . . ?
C5 N2 C6 C13 85.44(18) . . . . ?
Na1 N2 C6 C13 -90.90(18) . . . . ?
N2 C6 C7 C12 131.47(17) . . . . ?
C19 C6 C7 C12 11.7(2) . . . . ?
C13 C6 C7 C12 -109.94(18) . . . . ?
N2 C6 C7 C8 -51.6(2) . . . . ?
C19 C6 C7 C8 -171.40(15) . . . . ?
C13 C6 C7 C8 66.97(19) . . . . ?
C12 C7 C8 C9 -2.2(3) . . . . ?
C6 C7 C8 C9 -179.29(17) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C8 C7 C12 C11 2.3(3) . . . . ?
C6 C7 C12 C11 179.20(17) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
N2 C6 C13 C14 -26.2(2) . . . . ?
C19 C6 C13 C14 96.2(2) . . . . ?
C7 C6 C13 C14 -141.60(18) . . . . ?
N2 C6 C13 C18 157.62(16) . . . . ?
C19 C6 C13 C18 -80.0(2) . . . . ?
C7 C6 C13 C18 42.2(2) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C6 C13 C14 C15 -176.39(18) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C6 C13 C18 C17 175.91(18) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
N2 C6 C19 C20 124.75(18) . . . . ?
C7 C6 C19 C20 -118.06(19) . . . . ?
C13 C6 C19 C20 2.0(2) . . . . ?
N2 C6 C19 C24 -52.6(2) . . . . ?
C7 C6 C19 C24 64.6(2) . . . . ?
C13 C6 C19 C24 -175.32(16) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
C6 C19 C20 C21 -176.96(18) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C20 C19 C24 C23 -0.9(3) . . . . ?
C6 C19 C24 C23 176.61(17) . . . . ?
C28 O1 C25 C26 -6.4(3) . . . . ?
Na1 O1 C25 C26 143.4(2) . . . . ?
O1 C25 C26 C27 20.9(4) . . . . ?
C25 C26 C27 C28 -27.0(5) . . . . ?
C25 O1 C28 C27 -10.0(4) . . . . ?
Na1 O1 C28 C27 -156.8(3) . . . . ?
C26 C27 C28 O1 23.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.95
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1418545'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H92 K4 N8 O2'
_chemical_formula_sum            'C104 H92 K4 N8 O2'
_chemical_formula_weight         1642.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7937(12)
_cell_length_b                   10.7713(6)
_cell_length_c                   24.1946(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.543(8)
_cell_angle_gamma                90
_cell_volume                     4376.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4556
_cell_measurement_theta_min      3.2168
_cell_measurement_theta_max      70.8526

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       w/scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21120
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         70.78
_reflns_number_total             8234
_reflns_number_gt                5346
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1321P)²+0.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8234
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2067
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.91527(5) 0.63678(7) 0.48681(3) 0.0443(3) Uani 1 1 d . . .
K2 K 0.85148(5) 0.56172(7) 0.34352(3) 0.0462(3) Uani 1 1 d . . .
O1 O 0.90124(18) 0.4749(3) 0.24651(11) 0.0575(7) Uani 1 1 d . . .
N1 N 1.01292(19) 0.5313(3) 0.58848(11) 0.0410(7) Uani 1 1 d . . .
N2 N 0.82649(18) 0.4169(3) 0.44811(11) 0.0406(7) Uani 1 1 d . . .
N3 N 0.92092(18) 0.7721(3) 0.37658(11) 0.0414(7) Uani 1 1 d . . .
N4 N 0.76278(18) 0.8039(3) 0.33312(11) 0.0429(7) Uani 1 1 d . . .
C1 C 0.9383(2) 0.5512(3) 0.60744(14) 0.0462(9) Uani 1 1 d . . .
H1 H 0.9032 0.4877 0.6164 0.055 Uiso 1 1 calc R . .
C2 C 0.9199(2) 0.6765(4) 0.61215(14) 0.0481(9) Uani 1 1 d . . .
H2 H 0.8721 0.7105 0.6240 0.058 Uiso 1 1 calc R . .
C3 C 0.9878(2) 0.7411(3) 0.59536(14) 0.0453(9) Uani 1 1 d . . .
H3 H 0.9944 0.8267 0.5940 0.054 Uiso 1 1 calc R . .
C4 C 1.0438(2) 0.6503(3) 0.58103(13) 0.0399(8) Uani 1 1 d . . .
C5 C 0.8774(2) 0.3298(3) 0.43850(13) 0.0417(8) Uani 1 1 d . . .
H5 H 0.8614 0.2483 0.4448 0.050 Uiso 1 1 calc R . .
C6 C 0.7466(2) 0.3867(3) 0.47052(14) 0.0411(8) Uani 1 1 d . . .
C7 C 0.7254(2) 0.4987(3) 0.50770(14) 0.0424(8) Uani 1 1 d . . .
C8 C 0.7283(2) 0.6181(3) 0.48364(16) 0.0483(9) Uani 1 1 d . . .
H8 H 0.7437 0.6262 0.4470 0.058 Uiso 1 1 calc R . .
C9 C 0.7090(3) 0.7229(4) 0.51334(17) 0.0593(11) Uani 1 1 d . . .
H9 H 0.7107 0.8004 0.4965 0.071 Uiso 1 1 calc R . .
C10 C 0.6868(3) 0.7129(4) 0.56848(18) 0.0605(11) Uani 1 1 d . . .
H10 H 0.6745 0.7834 0.5889 0.073 Uiso 1 1 calc R . .
C11 C 0.6836(3) 0.5982(4) 0.59206(18) 0.0580(11) Uani 1 1 d . . .
H11 H 0.6684 0.5912 0.6288 0.070 Uiso 1 1 calc R . .
C12 C 0.7027(2) 0.4905(4) 0.56254(16) 0.0517(10) Uani 1 1 d . . .
H12 H 0.7002 0.4135 0.5798 0.062 Uiso 1 1 calc R . .
C13 C 0.7466(2) 0.2645(3) 0.50333(14) 0.0407(8) Uani 1 1 d . . .
C14 C 0.8008(2) 0.2477(3) 0.54680(15) 0.0469(9) Uani 1 1 d . . .
H14 H 0.8358 0.3115 0.5559 0.056 Uiso 1 1 calc R . .
C15 C 0.8034(3) 0.1382(3) 0.57657(16) 0.0511(10) Uani 1 1 d . . .
H15 H 0.8401 0.1292 0.6054 0.061 Uiso 1 1 calc R . .
C16 C 0.7518(2) 0.0413(3) 0.56374(16) 0.0512(10) Uani 1 1 d . . .
H16 H 0.7540 -0.0327 0.5835 0.061 Uiso 1 1 calc R . .
C17 C 0.6972(3) 0.0563(3) 0.52144(17) 0.0515(10) Uani 1 1 d . . .
H17 H 0.6617 -0.0074 0.5131 0.062 Uiso 1 1 calc R . .
C18 C 0.6948(2) 0.1666(3) 0.49088(15) 0.0443(8) Uani 1 1 d . . .
H18 H 0.6583 0.1749 0.4620 0.053 Uiso 1 1 calc R . .
C19 C 0.6851(3) 0.3807(3) 0.42312(16) 0.0476(9) Uani 1 1 d . . .
C20 C 0.6059(3) 0.4078(4) 0.4326(2) 0.0614(11) Uani 1 1 d . . .
H20 H 0.5907 0.4338 0.4676 0.074 Uiso 1 1 calc R . .
C21 C 0.5482(3) 0.3971(4) 0.3908(3) 0.0812(15) Uani 1 1 d . . .
H21 H 0.4951 0.4153 0.3978 0.097 Uiso 1 1 calc R . .
C22 C 0.5713(4) 0.3592(5) 0.3389(2) 0.0872(18) Uani 1 1 d . . .
H22 H 0.5334 0.3507 0.3109 0.105 Uiso 1 1 calc R . .
C23 C 0.6496(4) 0.3340(5) 0.3283(2) 0.0811(16) Uani 1 1 d . . .
H23 H 0.6649 0.3111 0.2929 0.097 Uiso 1 1 calc R . .
C24 C 0.7060(3) 0.3427(4) 0.37023(16) 0.0593(11) Uani 1 1 d . . .
H24 H 0.7587 0.3228 0.3629 0.071 Uiso 1 1 calc R . .
C25 C 0.9899(2) 0.7983(3) 0.40441(14) 0.0452(9) Uani 1 1 d . . .
H25 H 1.0381 0.7587 0.3977 0.054 Uiso 1 1 calc R . .
C26 C 0.9802(2) 0.8910(3) 0.44405(15) 0.0491(9) Uani 1 1 d . . .
H26 H 1.0189 0.9226 0.4679 0.059 Uiso 1 1 calc R . .
C27 C 0.9004(2) 0.9265(3) 0.44049(15) 0.0457(9) Uani 1 1 d . . .
H27 H 0.8751 0.9863 0.4618 0.055 Uiso 1 1 calc R . .
C28 C 0.8658(2) 0.8538(3) 0.39828(14) 0.0405(8) Uani 1 1 d . . .
C29 C 0.7869(2) 0.8666(3) 0.37507(14) 0.0419(8) Uani 1 1 d . . .
H29 H 0.7520 0.9228 0.3912 0.050 Uiso 1 1 calc R . .
C30 C 0.6844(2) 0.8350(3) 0.30757(14) 0.0430(8) Uani 1 1 d . . .
C31 C 0.6912(2) 0.9528(3) 0.27092(15) 0.0446(9) Uani 1 1 d . . .
C32 C 0.6251(2) 0.9952(4) 0.24121(15) 0.0498(9) Uani 1 1 d . . .
H32 H 0.5770 0.9534 0.2446 0.060 Uiso 1 1 calc R . .
C33 C 0.6290(3) 1.0982(4) 0.20667(16) 0.0561(11) Uani 1 1 d . . .
H33 H 0.5837 1.1253 0.1878 0.067 Uiso 1 1 calc R . .
C34 C 0.7001(3) 1.1599(4) 0.20042(18) 0.0660(13) Uani 1 1 d . . .
H34 H 0.7036 1.2289 0.1774 0.079 Uiso 1 1 calc R . .
C35 C 0.7656(3) 1.1179(5) 0.2287(2) 0.0786(15) Uani 1 1 d . . .
H35 H 0.8140 1.1586 0.2244 0.094 Uiso 1 1 calc R . .
C36 C 0.7616(3) 1.0158(4) 0.26374(19) 0.0679(12) Uani 1 1 d . . .
H36 H 0.8072 0.9898 0.2826 0.081 Uiso 1 1 calc R . .
C37 C 0.6205(2) 0.8491(4) 0.35204(14) 0.0451(9) Uani 1 1 d . . .
C38 C 0.5940(2) 0.9642(4) 0.36998(15) 0.0494(9) Uani 1 1 d . . .
H38 H 0.6131 1.0359 0.3533 0.059 Uiso 1 1 calc R . .
C39 C 0.5393(3) 0.9737(5) 0.41272(17) 0.0613(12) Uani 1 1 d . . .
H39 H 0.5220 1.0515 0.4240 0.074 Uiso 1 1 calc R . .
C40 C 0.5107(3) 0.8688(5) 0.43836(18) 0.0641(12) Uani 1 1 d . . .
H40 H 0.4737 0.8750 0.4666 0.077 Uiso 1 1 calc R . .
C41 C 0.5381(3) 0.7539(5) 0.42129(17) 0.0661(12) Uani 1 1 d . . .
H41 H 0.5194 0.6825 0.4384 0.079 Uiso 1 1 calc R . .
C42 C 0.5929(3) 0.7436(4) 0.37918(16) 0.0562(10) Uani 1 1 d . . .
H42 H 0.6115 0.6657 0.3689 0.067 Uiso 1 1 calc R . .
C43 C 0.6650(2) 0.7274(3) 0.26687(14) 0.0431(8) Uani 1 1 d . . .
C44 C 0.5871(2) 0.6958(4) 0.25278(16) 0.0517(10) Uani 1 1 d . . .
H44 H 0.5449 0.7366 0.2696 0.062 Uiso 1 1 calc R . .
C45 C 0.5716(3) 0.6039(4) 0.21376(17) 0.0575(10) Uani 1 1 d . . .
H45 H 0.5192 0.5857 0.2040 0.069 Uiso 1 1 calc R . .
C46 C 0.6326(3) 0.5395(4) 0.18931(16) 0.0557(10) Uani 1 1 d . . .
H46 H 0.6218 0.4767 0.1639 0.067 Uiso 1 1 calc R . .
C47 C 0.7103(3) 0.5697(4) 0.20319(16) 0.0576(11) Uani 1 1 d . . .
H47 H 0.7523 0.5270 0.1870 0.069 Uiso 1 1 calc R . .
C48 C 0.7260(3) 0.6632(4) 0.24105(15) 0.0492(9) Uani 1 1 d . . .
H48 H 0.7786 0.6836 0.2494 0.059 Uiso 1 1 calc R . .
C49 C 0.9360(3) 0.5560(4) 0.2068(2) 0.0641(12) Uani 1 1 d . . .
H49A H 0.9280 0.6417 0.2176 0.077 Uiso 1 1 calc R . .
H49B H 0.9110 0.5435 0.1709 0.077 Uiso 1 1 calc R . .
C50 C 1.0231(3) 0.5278(4) 0.20378(19) 0.0594(11) Uani 1 1 d . . .
H50A H 1.0544 0.5989 0.2155 0.071 Uiso 1 1 calc R . .
H50B H 1.0379 0.5060 0.1664 0.071 Uiso 1 1 calc R . .
C51 C 1.0364(3) 0.4188(4) 0.24261(16) 0.0611(12) Uani 1 1 d . . .
H51A H 1.0705 0.3566 0.2260 0.073 Uiso 1 1 calc R . .
H51B H 1.0601 0.4457 0.2773 0.073 Uiso 1 1 calc R . .
C52 C 0.9533(3) 0.3690(4) 0.25108(19) 0.0644(13) Uani 1 1 d . . .
H52A H 0.9401 0.3076 0.2231 0.077 Uiso 1 1 calc R . .
H52B H 0.9488 0.3309 0.2872 0.077 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.844(3) 3_766 ?
K1 C25 2.935(4) . ?
K1 N2 2.946(3) . ?
K1 N3 3.041(3) . ?
K1 C2 3.063(4) . ?
K1 C1 3.082(4) . ?
K1 C3 3.095(4) . ?
K1 C26 3.127(4) . ?
K1 C4 3.128(4) . ?
K1 C8 3.146(4) . ?
K1 N1 3.155(3) . ?
K1 C28 3.273(4) . ?
K2 N3 2.667(3) . ?
K2 O1 2.668(3) . ?
K2 N1 2.971(3) 3_766 ?
K2 N2 3.005(3) . ?
K2 N4 3.013(3) . ?
K2 C4 3.403(4) 3_766 ?
K2 C48 3.418(4) . ?
K2 C5 3.419(4) . ?
K2 C28 3.422(3) . ?
K2 C24 3.462(4) . ?
K2 C52 3.508(4) . ?
O1 C49 1.427(5) . ?
O1 C52 1.441(5) . ?
N1 C1 1.355(5) . ?
N1 C4 1.396(4) . ?
N1 K1 2.844(3) 3_766 ?
N1 K2 2.971(3) 3_766 ?
N2 C5 1.292(4) . ?
N2 C6 1.488(5) . ?
N3 C25 1.364(5) . ?
N3 C28 1.384(4) . ?
N4 C29 1.282(4) . ?
N4 C30 1.487(5) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.426(5) 3_766 ?
C4 K2 3.403(4) 3_766 ?
C5 C4 1.426(5) 3_766 ?
C5 H5 0.9300 . ?
C6 C13 1.537(4) . ?
C6 C19 1.537(5) . ?
C6 C7 1.548(5) . ?
C7 C12 1.387(5) . ?
C7 C8 1.413(5) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.383(6) . ?
C19 C24 1.391(6) . ?
C20 C21 1.400(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.442(5) . ?
C29 H29 0.9300 . ?
C30 C37 1.535(5) . ?
C30 C31 1.553(5) . ?
C30 C43 1.553(5) . ?
C31 C36 1.376(6) . ?
C31 C32 1.393(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.388(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.394(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.389(5) . ?
C43 C44 1.392(5) . ?
C44 C45 1.391(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.498(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.519(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.511(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?

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
_geom_angle_publ_flag
N1 K1 C25 75.87(9) 3_766 . ?
N1 K1 N2 60.09(8) 3_766 . ?
C25 K1 N2 118.58(9) . . ?
N1 K1 N3 74.12(8) 3_766 . ?
C25 K1 N3 26.30(9) . . ?
N2 K1 N3 97.26(8) . . ?
N1 K1 C2 135.73(10) 3_766 . ?
C25 K1 C2 125.64(11) . . ?
N2 K1 C2 115.77(10) . . ?
N3 K1 C2 143.19(9) . . ?
N1 K1 C1 111.47(9) 3_766 . ?
C25 K1 C1 140.33(11) . . ?
N2 K1 C1 96.85(9) . . ?
N3 K1 C1 165.72(10) . . ?
C2 K1 C1 26.13(10) . . ?
N1 K1 C3 127.49(10) 3_766 . ?
C25 K1 C3 101.20(10) . . ?
N2 K1 C3 139.03(9) . . ?
N3 K1 C3 123.70(9) . . ?
C2 K1 C3 26.26(10) . . ?
C1 K1 C3 42.27(10) . . ?
N1 K1 C26 101.20(9) 3_766 . ?
C25 K1 C26 26.37(10) . . ?
N2 K1 C26 140.86(9) . . ?
N3 K1 C26 43.65(9) . . ?
C2 K1 C26 101.52(10) . . ?
C1 K1 C26 122.29(10) . . ?
C3 K1 C26 80.06(10) . . ?
N1 K1 C4 101.68(9) 3_766 . ?
C25 K1 C4 99.86(10) . . ?
N2 K1 C4 127.78(9) . . ?
N3 K1 C4 126.13(9) . . ?
C2 K1 C4 42.37(10) . . ?
C1 K1 C4 40.89(10) . . ?
C3 K1 C4 26.05(9) . . ?
C26 K1 C4 87.71(10) . . ?
N1 K1 C8 111.88(10) 3_766 . ?
C25 K1 C8 116.98(11) . . ?
N2 K1 C8 55.87(9) . . ?
N3 K1 C8 92.79(9) . . ?
C2 K1 C8 92.80(11) . . ?
C1 K1 C8 96.91(10) . . ?
C3 K1 C8 115.35(10) . . ?
C26 K1 C8 113.50(10) . . ?
C4 K1 C8 134.62(10) . . ?
N1 K1 N1 92.85(8) 3_766 . ?
C25 K1 N1 121.39(10) . . ?
N2 K1 N1 102.47(8) . . ?
N3 K1 N1 146.71(9) . . ?
C2 K1 N1 43.14(9) . . ?
C1 K1 N1 25.06(9) . . ?
C3 K1 N1 43.27(9) . . ?
C26 K1 N1 113.15(9) . . ?
C4 K1 N1 25.66(8) . . ?
C8 K1 N1 120.47(9) . . ?
N1 K1 C28 98.16(8) 3_766 . ?
C25 K1 C28 40.50(10) . . ?
N2 K1 C28 103.99(9) . . ?
N3 K1 C28 24.99(8) . . ?
C2 K1 C28 123.52(10) . . ?
C1 K1 C28 149.58(9) . . ?
C3 K1 C28 113.04(9) . . ?
C26 K1 C28 40.97(10) . . ?
C4 K1 C28 127.79(9) . . ?
C8 K1 C28 77.45(10) . . ?
N1 K1 C28 153.43(9) . . ?
N3 K2 O1 114.95(9) . . ?
N3 K2 N1 77.85(9) . 3_766 ?
O1 K2 N1 97.13(9) . 3_766 ?
N3 K2 N2 104.62(8) . . ?
O1 K2 N2 127.32(8) . . ?
N1 K2 N2 58.07(8) 3_766 . ?
N3 K2 N4 60.28(9) . . ?
O1 K2 N4 112.87(8) . . ?
N1 K2 N4 135.55(8) 3_766 . ?
N2 K2 N4 116.53(8) . . ?
N3 K2 C4 100.78(9) . 3_766 ?
O1 K2 C4 94.14(9) . 3_766 ?
N1 K2 C4 24.09(8) 3_766 3_766 ?
N2 K2 C4 43.58(8) . 3_766 ?
N4 K2 C4 151.44(8) . 3_766 ?
N3 K2 C48 102.16(9) . . ?
O1 K2 C48 70.75(9) . . ?
N1 K2 C48 166.82(9) 3_766 . ?
N2 K2 C48 133.36(9) . . ?
N4 K2 C48 50.33(9) . . ?
C4 K2 C48 156.30(9) 3_766 . ?
N3 K2 C5 111.51(9) . . ?
O1 K2 C5 107.23(8) . . ?
N1 K2 C5 44.73(8) 3_766 . ?
N2 K2 C5 22.01(8) . . ?
N4 K2 C5 138.43(8) . . ?
C4 K2 C5 24.13(8) 3_766 . ?
C48 K2 C5 142.63(10) . . ?
N3 K2 C28 22.16(9) . . ?
O1 K2 C28 129.90(8) . . ?
N1 K2 C28 92.57(9) 3_766 . ?
N2 K2 C28 99.27(8) . . ?
N4 K2 C28 43.05(9) . . ?
C4 K2 C28 112.05(9) 3_766 . ?
C48 K2 C28 91.56(9) . . ?
C5 K2 C28 113.80(8) . . ?
N3 K2 C24 146.12(10) . . ?
O1 K2 C24 98.80(9) . . ?
N1 K2 C24 101.86(10) 3_766 . ?
N2 K2 C24 52.03(9) . . ?
N4 K2 C24 104.84(10) . . ?
C4 K2 C24 78.73(10) 3_766 . ?
C48 K2 C24 85.52(10) . . ?
C5 K2 C24 57.46(10) . . ?
C28 K2 C24 126.98(10) . . ?
N3 K2 C52 118.65(11) . . ?
O1 K2 C52 22.06(9) . . ?
N1 K2 C52 77.16(10) 3_766 . ?
N2 K2 C52 107.61(9) . . ?
N4 K2 C52 134.64(9) . . ?
C4 K2 C52 72.08(9) 3_766 . ?
C48 K2 C52 91.60(10) . . ?
C5 K2 C52 86.36(9) . . ?
C28 K2 C52 139.29(10) . . ?
C24 K2 C52 93.72(11) . . ?
N3 K2 K1 54.04(6) . . ?
O1 K2 K1 143.97(7) . . ?
N1 K2 K1 48.89(6) 3_766 . ?
N2 K2 K1 50.75(6) . . ?
N4 K2 K1 91.58(6) . . ?
C4 K2 K1 60.10(6) 3_766 . ?
C48 K2 K1 141.17(7) . . ?
C5 K2 K1 59.82(6) . . ?
C28 K2 K1 54.47(6) . . ?
C24 K2 K1 99.92(7) . . ?
C52 K2 K1 125.93(9) . . ?
C49 O1 C52 106.5(3) . . ?
C49 O1 K2 120.8(2) . . ?
C52 O1 K2 113.9(2) . . ?
C1 N1 C4 104.1(3) . . ?
C1 N1 K1 135.8(2) . 3_766 ?
C4 N1 K1 110.0(2) . 3_766 ?
C1 N1 K2 124.9(2) . 3_766 ?
C4 N1 K2 95.6(2) . 3_766 ?
K1 N1 K2 79.20(8) 3_766 3_766 ?
C1 N1 K1 74.4(2) . . ?
C4 N1 K1 76.10(19) . . ?
K1 N1 K1 87.15(8) 3_766 . ?
K2 N1 K1 160.60(11) 3_766 . ?
C5 N2 C6 120.4(3) . . ?
C5 N2 K1 107.9(2) . . ?
C6 N2 K1 121.03(19) . . ?
C5 N2 K2 97.3(2) . . ?
C6 N2 K2 123.6(2) . . ?
K1 N2 K2 77.07(7) . . ?
C25 N3 C28 104.4(3) . . ?
C25 N3 K2 133.7(2) . . ?
C28 N3 K2 111.2(2) . . ?
C25 N3 K1 72.52(18) . . ?
C28 N3 K1 86.90(18) . . ?
K2 N3 K1 80.73(7) . . ?
C29 N4 C30 118.8(3) . . ?
C29 N4 K2 103.8(2) . . ?
C30 N4 K2 131.7(2) . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 K1 80.51(19) . . ?
C2 C1 K1 76.2(2) . . ?
N1 C1 H1 123.5 . . ?
C2 C1 H1 123.5 . . ?
K1 C1 H1 111.4 . . ?
C1 C2 C3 106.0(3) . . ?
C1 C2 K1 77.7(2) . . ?
C3 C2 K1 78.2(2) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
K1 C2 H2 110.3 . . ?
C2 C3 C4 106.0(3) . . ?
C2 C3 K1 75.6(2) . . ?
C4 C3 K1 78.3(2) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
K1 C3 H3 112.1 . . ?
N1 C4 C3 110.9(3) . . ?
N1 C4 C5 121.9(3) . 3_766 ?
C3 C4 C5 127.2(3) . 3_766 ?
N1 C4 K1 78.24(19) . . ?
C3 C4 K1 75.7(2) . . ?
C5 C4 K1 113.7(2) 3_766 . ?
N1 C4 K2 60.34(18) . 3_766 ?
C3 C4 K2 132.8(2) . 3_766 ?
C5 C4 K2 78.6(2) 3_766 3_766 ?
K1 C4 K2 135.17(11) . 3_766 ?
N2 C5 C4 124.6(3) . 3_766 ?
N2 C5 K2 60.66(18) . . ?
C4 C5 K2 77.28(19) 3_766 . ?
N2 C5 H5 117.7 . . ?
C4 C5 H5 117.7 3_766 . ?
K2 C5 H5 139.8 . . ?
N2 C6 C13 112.3(3) . . ?
N2 C6 C19 109.8(3) . . ?
C13 C6 C19 110.3(3) . . ?
N2 C6 C7 104.7(3) . . ?
C13 C6 C7 111.5(3) . . ?
C19 C6 C7 108.0(3) . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 C6 125.0(3) . . ?
C8 C7 C6 117.4(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 K1 100.1(3) . . ?
C7 C8 K1 95.0(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
K1 C8 H8 74.5 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 117.7(3) . . ?
C14 C13 C6 119.8(3) . . ?
C18 C13 C6 122.5(3) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.8(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C24 117.8(4) . . ?
C20 C19 C6 120.5(4) . . ?
C24 C19 C6 121.7(4) . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 K2 112.8(3) . . ?
C19 C24 K2 98.9(2) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
K2 C24 H24 56.4 . . ?
N3 C25 C26 112.5(3) . . ?
N3 C25 K1 81.18(19) . . ?
C26 C25 K1 84.5(2) . . ?
N3 C25 H25 123.7 . . ?
C26 C25 H25 123.7 . . ?
K1 C25 H25 103.0 . . ?
C27 C26 C25 105.8(3) . . ?
C27 C26 K1 85.6(2) . . ?
C25 C26 K1 69.1(2) . . ?
C27 C26 H26 127.1 . . ?
C25 C26 H26 127.1 . . ?
K1 C26 H26 111.0 . . ?
C26 C27 C28 106.4(3) . . ?
C26 C27 K1 69.7(2) . . ?
C28 C27 K1 75.6(2) . . ?
C26 C27 H27 126.8 . . ?
C28 C27 H27 126.8 . . ?
K1 C27 H27 119.8 . . ?
N3 C28 C27 110.8(4) . . ?
N3 C28 C29 121.9(3) . . ?
C27 C28 C29 127.0(3) . . ?
N3 C28 K1 68.11(17) . . ?
C27 C28 K1 79.7(2) . . ?
C29 C28 K1 123.4(2) . . ?
N3 C28 K2 46.61(17) . . ?
C27 C28 K2 145.0(3) . . ?
C29 C28 K2 82.9(2) . . ?
K1 C28 K2 67.23(7) . . ?
N4 C29 C28 122.7(3) . . ?
N4 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N4 C30 C37 110.7(3) . . ?
N4 C30 C31 110.6(3) . . ?
C37 C30 C31 112.0(3) . . ?
N4 C30 C43 106.0(3) . . ?
C37 C30 C43 112.0(3) . . ?
C31 C30 C43 105.3(3) . . ?
C36 C31 C32 117.0(4) . . ?
C36 C31 C30 122.9(4) . . ?
C32 C31 C30 120.0(4) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 120.9(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C42 118.2(3) . . ?
C38 C37 C30 122.4(3) . . ?
C42 C37 C30 119.2(3) . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 117.6(4) . . ?
C48 C43 C30 120.4(3) . . ?
C44 C43 C30 121.9(3) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.8(4) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.6(4) . . ?
C47 C48 K2 111.0(3) . . ?
C43 C48 K2 106.6(2) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
K2 C48 H48 48.8 . . ?
O1 C49 C50 108.3(4) . . ?
O1 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
O1 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 105.4(3) . . ?
C49 C50 H50A 110.7 . . ?
C51 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C52 C51 C50 103.2(4) . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O1 C52 C51 105.6(3) . . ?
O1 C52 K2 44.06(17) . . ?
C51 C52 K2 109.5(3) . . ?
O1 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
K2 C52 H52A 137.6 . . ?
O1 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
K2 C52 H52B 68.5 . . ?
H52A C52 H52B 108.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 K1 K2 N3 -106.74(11) 3_766 . . . ?
C25 K1 K2 N3 -17.29(11) . . . . ?
N2 K1 K2 N3 174.42(11) . . . . ?
C2 K1 K2 N3 129.0(3) . . . . ?
C1 K1 K2 N3 -173.78(17) . . . . ?
C3 K1 K2 N3 -15.3(4) . . . . ?
C26 K1 K2 N3 -1.52(11) . . . . ?
C4 K1 K2 N3 -84.49(16) . . . . ?
C8 K1 K2 N3 113.75(11) . . . . ?
N1 K1 K2 N3 -129.89(13) . . . . ?
C28 K1 K2 N3 27.39(11) . . . . ?
N1 K1 K2 O1 -23.14(13) 3_766 . . . ?
C25 K1 K2 O1 66.31(14) . . . . ?
N2 K1 K2 O1 -101.98(13) . . . . ?
N3 K1 K2 O1 83.60(13) . . . . ?
C2 K1 K2 O1 -147.4(3) . . . . ?
C1 K1 K2 O1 -90.18(19) . . . . ?
C3 K1 K2 O1 68.3(4) . . . . ?
C26 K1 K2 O1 82.08(13) . . . . ?
C4 K1 K2 O1 -0.89(19) . . . . ?
C8 K1 K2 O1 -162.64(13) . . . . ?
N1 K1 K2 O1 -46.29(15) . . . . ?
C28 K1 K2 O1 110.99(13) . . . . ?
C25 K1 K2 N1 89.45(11) . . . 3_766 ?
N2 K1 K2 N1 -78.84(11) . . . 3_766 ?
N3 K1 K2 N1 106.74(11) . . . 3_766 ?
C2 K1 K2 N1 -124.3(3) . . . 3_766 ?
C1 K1 K2 N1 -67.04(18) . . . 3_766 ?
C3 K1 K2 N1 91.4(4) . . . 3_766 ?
C26 K1 K2 N1 105.22(11) . . . 3_766 ?
C4 K1 K2 N1 22.25(16) . . . 3_766 ?
C8 K1 K2 N1 -139.50(10) . . . 3_766 ?
N1 K1 K2 N1 -23.15(16) . . . 3_766 ?
C28 K1 K2 N1 134.13(11) . . . 3_766 ?
N1 K1 K2 N2 78.84(11) 3_766 . . . ?
C25 K1 K2 N2 168.29(11) . . . . ?
N3 K1 K2 N2 -174.42(11) . . . . ?
C2 K1 K2 N2 -45.5(3) . . . . ?
C1 K1 K2 N2 11.80(17) . . . . ?
C3 K1 K2 N2 170.3(4) . . . . ?
C26 K1 K2 N2 -175.94(11) . . . . ?
C4 K1 K2 N2 101.09(16) . . . . ?
C8 K1 K2 N2 -60.66(10) . . . . ?
N1 K1 K2 N2 55.69(12) . . . . ?
C28 K1 K2 N2 -147.03(11) . . . . ?
N1 K1 K2 N4 -157.49(10) 3_766 . . . ?
C25 K1 K2 N4 -68.04(10) . . . . ?
N2 K1 K2 N4 123.67(10) . . . . ?
N3 K1 K2 N4 -50.74(10) . . . . ?
C2 K1 K2 N4 78.2(3) . . . . ?
C1 K1 K2 N4 135.47(16) . . . . ?
C3 K1 K2 N4 -66.1(4) . . . . ?
C26 K1 K2 N4 -52.27(10) . . . . ?
C4 K1 K2 N4 -135.24(15) . . . . ?
C8 K1 K2 N4 63.01(9) . . . . ?
N1 K1 K2 N4 179.36(11) . . . . ?
C28 K1 K2 N4 -23.36(10) . . . . ?
N1 K1 K2 C4 26.38(10) 3_766 . . 3_766 ?
C25 K1 K2 C4 115.83(11) . . . 3_766 ?
N2 K1 K2 C4 -52.46(10) . . . 3_766 ?
N3 K1 K2 C4 133.13(11) . . . 3_766 ?
C2 K1 K2 C4 -97.9(3) . . . 3_766 ?
C1 K1 K2 C4 -40.66(17) . . . 3_766 ?
C3 K1 K2 C4 117.8(4) . . . 3_766 ?
C26 K1 K2 C4 131.60(11) . . . 3_766 ?
C4 K1 K2 C4 48.63(19) . . . 3_766 ?
C8 K1 K2 C4 -113.12(10) . . . 3_766 ?
N1 K1 K2 C4 3.23(12) . . . 3_766 ?
C28 K1 K2 C4 160.51(11) . . . 3_766 ?
N1 K1 K2 C48 -167.64(14) 3_766 . . . ?
C25 K1 K2 C48 -78.19(15) . . . . ?
N2 K1 K2 C48 113.52(14) . . . . ?
N3 K1 K2 C48 -60.90(14) . . . . ?
C2 K1 K2 C48 68.1(3) . . . . ?
C1 K1 K2 C48 125.32(19) . . . . ?
C3 K1 K2 C48 -76.2(4) . . . . ?
C26 K1 K2 C48 -62.42(14) . . . . ?
C4 K1 K2 C48 -145.39(18) . . . . ?
C8 K1 K2 C48 52.86(14) . . . . ?
N1 K1 K2 C48 169.21(15) . . . . ?
C28 K1 K2 C48 -33.51(14) . . . . ?
N1 K1 K2 C5 54.32(10) 3_766 . . . ?
C25 K1 K2 C5 143.77(11) . . . . ?
N2 K1 K2 C5 -24.52(10) . . . . ?
N3 K1 K2 C5 161.06(11) . . . . ?
C2 K1 K2 C5 -70.0(3) . . . . ?
C1 K1 K2 C5 -12.72(17) . . . . ?
C3 K1 K2 C5 145.7(4) . . . . ?
C26 K1 K2 C5 159.54(11) . . . . ?
C4 K1 K2 C5 76.57(16) . . . . ?
C8 K1 K2 C5 -85.18(10) . . . . ?
N1 K1 K2 C5 31.17(12) . . . . ?
C28 K1 K2 C5 -171.55(11) . . . . ?
N1 K1 K2 C28 -134.13(11) 3_766 . . . ?
C25 K1 K2 C28 -44.68(11) . . . . ?
N2 K1 K2 C28 147.03(11) . . . . ?
N3 K1 K2 C28 -27.39(11) . . . . ?
C2 K1 K2 C28 101.6(3) . . . . ?
C1 K1 K2 C28 158.83(17) . . . . ?
C3 K1 K2 C28 -42.7(4) . . . . ?
C26 K1 K2 C28 -28.91(11) . . . . ?
C4 K1 K2 C28 -111.88(16) . . . . ?
C8 K1 K2 C28 86.37(10) . . . . ?
N1 K1 K2 C28 -157.28(13) . . . . ?
N1 K1 K2 C24 97.15(11) 3_766 . . . ?
C25 K1 K2 C24 -173.40(12) . . . . ?
N2 K1 K2 C24 18.31(11) . . . . ?
N3 K1 K2 C24 -156.11(12) . . . . ?
C2 K1 K2 C24 -27.2(3) . . . . ?
C1 K1 K2 C24 30.10(18) . . . . ?
C3 K1 K2 C24 -171.4(4) . . . . ?
C26 K1 K2 C24 -157.63(11) . . . . ?
C4 K1 K2 C24 119.40(16) . . . . ?
C8 K1 K2 C24 -42.36(11) . . . . ?
N1 K1 K2 C24 74.00(13) . . . . ?
C28 K1 K2 C24 -128.72(11) . . . . ?
N1 K1 K2 C52 -4.87(12) 3_766 . . . ?
C25 K1 K2 C52 84.58(13) . . . . ?
N2 K1 K2 C52 -83.71(12) . . . . ?
N3 K1 K2 C52 101.88(13) . . . . ?
C2 K1 K2 C52 -129.2(3) . . . . ?
C1 K1 K2 C52 -71.91(18) . . . . ?
C3 K1 K2 C52 86.5(4) . . . . ?
C26 K1 K2 C52 100.35(12) . . . . ?
C4 K1 K2 C52 17.38(17) . . . . ?
C8 K1 K2 C52 -144.37(12) . . . . ?
N1 K1 K2 C52 -28.02(14) . . . . ?
C28 K1 K2 C52 129.26(12) . . . . ?
N3 K2 O1 C49 -23.7(3) . . . . ?
N1 K2 O1 C49 -103.6(3) 3_766 . . . ?
N2 K2 O1 C49 -158.5(3) . . . . ?
N4 K2 O1 C49 42.9(3) . . . . ?
C4 K2 O1 C49 -127.6(3) 3_766 . . . ?
C48 K2 O1 C49 71.1(3) . . . . ?
C5 K2 O1 C49 -148.3(3) . . . . ?
C28 K2 O1 C49 -4.2(3) . . . . ?
C24 K2 O1 C49 153.2(3) . . . . ?
C52 K2 O1 C49 -128.7(5) . . . . ?
K1 K2 O1 C49 -86.2(3) . . . . ?
N3 K2 O1 C52 105.1(3) . . . . ?
N1 K2 O1 C52 25.2(3) 3_766 . . . ?
N2 K2 O1 C52 -29.7(3) . . . . ?
N4 K2 O1 C52 171.7(3) . . . . ?
C4 K2 O1 C52 1.1(3) 3_766 . . . ?
C48 K2 O1 C52 -160.1(3) . . . . ?
C5 K2 O1 C52 -19.5(3) . . . . ?
C28 K2 O1 C52 124.6(3) . . . . ?
C24 K2 O1 C52 -78.1(3) . . . . ?
K1 K2 O1 C52 42.5(3) . . . . ?
N1 K1 N1 C1 -139.3(2) 3_766 . . . ?
C25 K1 N1 C1 145.5(2) . . . . ?
N2 K1 N1 C1 -79.4(2) . . . . ?
N3 K1 N1 C1 155.7(2) . . . . ?
C2 K1 N1 C1 35.2(2) . . . . ?
C3 K1 N1 C1 73.9(2) . . . . ?
C26 K1 N1 C1 117.2(2) . . . . ?
C4 K1 N1 C1 109.3(3) . . . . ?
C8 K1 N1 C1 -21.8(2) . . . . ?
C28 K1 N1 C1 106.0(3) . . . . ?
N1 K1 N1 C4 111.4(2) 3_766 . . . ?
C25 K1 N1 C4 36.2(2) . . . . ?
N2 K1 N1 C4 171.36(19) . . . . ?
N3 K1 N1 C4 46.4(3) . . . . ?
C2 K1 N1 C4 -74.1(2) . . . . ?
C1 K1 N1 C4 -109.3(3) . . . . ?
C3 K1 N1 C4 -35.36(19) . . . . ?
C26 K1 N1 C4 7.9(2) . . . . ?
C8 K1 N1 C4 -131.1(2) . . . . ?
C28 K1 N1 C4 -3.3(3) . . . . ?
N1 K1 N1 K1 0.0 3_766 . . 3_766 ?
C25 K1 N1 K1 -75.17(11) . . . 3_766 ?
N2 K1 N1 K1 59.98(9) . . . 3_766 ?
N3 K1 N1 K1 -64.96(15) . . . 3_766 ?
C2 K1 N1 K1 174.51(16) . . . 3_766 ?
C1 K1 N1 K1 139.3(2) . . . 3_766 ?
C3 K1 N1 K1 -146.74(15) . . . 3_766 ?
C26 K1 N1 K1 -103.46(10) . . . 3_766 ?
C4 K1 N1 K1 -111.4(2) . . . 3_766 ?
C8 K1 N1 K1 117.53(10) . . . 3_766 ?
C28 K1 N1 K1 -114.67(18) . . . 3_766 ?
N1 K1 N1 K2 45.1(3) 3_766 . . 3_766 ?
C25 K1 N1 K2 -30.1(3) . . . 3_766 ?
N2 K1 N1 K2 105.1(3) . . . 3_766 ?
N3 K1 N1 K2 -19.9(4) . . . 3_766 ?
C2 K1 N1 K2 -140.4(4) . . . 3_766 ?
C1 K1 N1 K2 -175.6(4) . . . 3_766 ?
C3 K1 N1 K2 -101.7(3) . . . 3_766 ?
C26 K1 N1 K2 -58.4(3) . . . 3_766 ?
C4 K1 N1 K2 -66.3(3) . . . 3_766 ?
C8 K1 N1 K2 162.6(3) . . . 3_766 ?
C28 K1 N1 K2 -69.6(4) . . . 3_766 ?
N1 K1 N2 C5 30.7(2) 3_766 . . . ?
C25 K1 N2 C5 81.3(2) . . . . ?
N3 K1 N2 C5 97.6(2) . . . . ?
C2 K1 N2 C5 -99.1(2) . . . . ?
C1 K1 N2 C5 -80.2(2) . . . . ?
C3 K1 N2 C5 -83.4(3) . . . . ?
C26 K1 N2 C5 100.1(3) . . . . ?
C4 K1 N2 C5 -50.7(2) . . . . ?
C8 K1 N2 C5 -173.9(3) . . . . ?
N1 K1 N2 C5 -55.4(2) . . . . ?
C28 K1 N2 C5 122.1(2) . . . . ?
N1 K1 N2 C6 175.3(3) 3_766 . . . ?
C25 K1 N2 C6 -134.0(2) . . . . ?
N3 K1 N2 C6 -117.7(2) . . . . ?
C2 K1 N2 C6 45.6(3) . . . . ?
C1 K1 N2 C6 64.5(2) . . . . ?
C3 K1 N2 C6 61.2(3) . . . . ?
C26 K1 N2 C6 -115.3(3) . . . . ?
C4 K1 N2 C6 94.0(2) . . . . ?
C8 K1 N2 C6 -29.2(2) . . . . ?
N1 K1 N2 C6 89.3(2) . . . . ?
C28 K1 N2 C6 -93.2(2) . . . . ?
N1 K1 N2 K2 -62.97(8) 3_766 . . . ?
C25 K1 N2 K2 -12.32(12) . . . . ?
N3 K1 N2 K2 3.99(8) . . . . ?
C2 K1 N2 K2 167.28(9) . . . . ?
C1 K1 N2 K2 -173.83(9) . . . . ?
C3 K1 N2 K2 -177.07(12) . . . . ?
C26 K1 N2 K2 6.44(17) . . . . ?
C4 K1 N2 K2 -144.31(9) . . . . ?
C8 K1 N2 K2 92.44(11) . . . . ?
N1 K1 N2 K2 -149.04(7) . . . . ?
C28 K1 N2 K2 28.50(9) . . . . ?
N3 K2 N2 C5 -111.5(2) . . . . ?
O1 K2 N2 C5 26.9(3) . . . . ?
N1 K2 N2 C5 -46.2(2) 3_766 . . . ?
N4 K2 N2 C5 -175.2(2) . . . . ?
C4 K2 N2 C5 -21.1(2) 3_766 . . . ?
C48 K2 N2 C5 125.5(2) . . . . ?
C28 K2 N2 C5 -133.4(2) . . . . ?
C24 K2 N2 C5 96.3(2) . . . . ?
C52 K2 N2 C5 15.6(2) . . . . ?
K1 K2 N2 C5 -106.8(2) . . . . ?
N3 K2 N2 C6 114.2(2) . . . . ?
O1 K2 N2 C6 -107.5(2) . . . . ?
N1 K2 N2 C6 179.4(3) 3_766 . . . ?
N4 K2 N2 C6 50.4(2) . . . . ?
C4 K2 N2 C6 -155.5(3) 3_766 . . . ?
C48 K2 N2 C6 -8.9(3) . . . . ?
C5 K2 N2 C6 -134.4(4) . . . . ?
C28 K2 N2 C6 92.2(2) . . . . ?
C24 K2 N2 C6 -38.0(2) . . . . ?
C52 K2 N2 C6 -118.8(2) . . . . ?
K1 K2 N2 C6 118.9(2) . . . . ?
N3 K2 N2 K1 -4.67(9) . . . . ?
O1 K2 N2 K1 133.66(10) . . . . ?
N1 K2 N2 K1 60.58(8) 3_766 . . . ?
N4 K2 N2 K1 -68.40(10) . . . . ?
C4 K2 N2 K1 85.69(11) 3_766 . . . ?
C48 K2 N2 K1 -127.74(10) . . . . ?
C5 K2 N2 K1 106.8(2) . . . . ?
C28 K2 N2 K1 -26.66(9) . . . . ?
C24 K2 N2 K1 -156.89(13) . . . . ?
C52 K2 N2 K1 122.39(10) . . . . ?
O1 K2 N3 C25 -85.1(3) . . . . ?
N1 K2 N3 C25 7.2(3) 3_766 . . . ?
N2 K2 N3 C25 59.2(3) . . . . ?
N4 K2 N3 C25 171.7(3) . . . . ?
C4 K2 N3 C25 14.7(3) 3_766 . . . ?
C48 K2 N3 C25 -159.3(3) . . . . ?
C5 K2 N3 C25 37.2(3) . . . . ?
C28 K2 N3 C25 137.7(4) . . . . ?
C24 K2 N3 C25 100.5(3) . . . . ?
C52 K2 N3 C25 -60.7(3) . . . . ?
K1 K2 N3 C25 54.8(3) . . . . ?
O1 K2 N3 C28 137.2(2) . . . . ?
N1 K2 N3 C28 -130.5(2) 3_766 . . . ?
N2 K2 N3 C28 -78.5(2) . . . . ?
N4 K2 N3 C28 34.0(2) . . . . ?
C4 K2 N3 C28 -123.1(2) 3_766 . . . ?
C48 K2 N3 C28 62.9(2) . . . . ?
C5 K2 N3 C28 -100.5(2) . . . . ?
C24 K2 N3 C28 -37.3(3) . . . . ?
C52 K2 N3 C28 161.6(2) . . . . ?
K1 K2 N3 C28 -83.0(2) . . . . ?
O1 K2 N3 K1 -139.86(8) . . . . ?
N1 K2 N3 K1 -47.57(7) 3_766 . . . ?
N2 K2 N3 K1 4.46(9) . . . . ?
N4 K2 N3 K1 116.96(9) . . . . ?
C4 K2 N3 K1 -40.10(8) 3_766 . . . ?
C48 K2 N3 K1 145.91(8) . . . . ?
C5 K2 N3 K1 -17.55(10) . . . . ?
C28 K2 N3 K1 83.0(2) . . . . ?
C24 K2 N3 K1 45.7(2) . . . . ?
C52 K2 N3 K1 -115.45(10) . . . . ?
N1 K1 N3 C25 -90.2(2) 3_766 . . . ?
N2 K1 N3 C25 -146.2(2) . . . . ?
C2 K1 N3 C25 59.4(3) . . . . ?
C1 K1 N3 C25 25.0(5) . . . . ?
C3 K1 N3 C25 34.7(2) . . . . ?
C26 K1 N3 C25 36.1(2) . . . . ?
C4 K1 N3 C25 2.9(2) . . . . ?
C8 K1 N3 C25 157.9(2) . . . . ?
N1 K1 N3 C25 -20.0(3) . . . . ?
C28 K1 N3 C25 106.2(3) . . . . ?
N1 K1 N3 C28 163.7(2) 3_766 . . . ?
C25 K1 N3 C28 -106.2(3) . . . . ?
N2 K1 N3 C28 107.7(2) . . . . ?
C2 K1 N3 C28 -46.7(3) . . . . ?
C1 K1 N3 C28 -81.1(4) . . . . ?
C3 K1 N3 C28 -71.5(2) . . . . ?
C26 K1 N3 C28 -70.1(2) . . . . ?
C4 K1 N3 C28 -103.3(2) . . . . ?
C8 K1 N3 C28 51.7(2) . . . . ?
N1 K1 N3 C28 -126.1(2) . . . . ?
N1 K1 N3 K2 51.58(8) 3_766 . . . ?
C25 K1 N3 K2 141.7(2) . . . . ?
N2 K1 N3 K2 -4.44(9) . . . . ?
C2 K1 N3 K2 -158.83(14) . . . . ?
C1 K1 N3 K2 166.7(4) . . . . ?
C3 K1 N3 K2 176.40(9) . . . . ?
C26 K1 N3 K2 177.79(16) . . . . ?
C4 K1 N3 K2 144.62(9) . . . . ?
C8 K1 N3 K2 -60.39(9) . . . . ?
N1 K1 N3 K2 121.76(13) . . . . ?
C28 K1 N3 K2 -112.1(2) . . . . ?
N3 K2 N4 C29 -33.8(2) . . . . ?
O1 K2 N4 C29 -140.4(2) . . . . ?
N1 K2 N4 C29 -11.9(3) 3_766 . . . ?
N2 K2 N4 C29 58.5(2) . . . . ?
C4 K2 N4 C29 19.5(3) 3_766 . . . ?
C48 K2 N4 C29 -175.8(3) . . . . ?
C5 K2 N4 C29 55.8(3) . . . . ?
C28 K2 N4 C29 -15.8(2) . . . . ?
C24 K2 N4 C29 113.1(2) . . . . ?
C52 K2 N4 C29 -136.0(2) . . . . ?
K1 K2 N4 C29 12.4(2) . . . . ?
N3 K2 N4 C30 174.3(3) . . . . ?
O1 K2 N4 C30 67.7(3) . . . . ?
N1 K2 N4 C30 -163.8(3) 3_766 . . . ?
N2 K2 N4 C30 -93.4(3) . . . . ?
C4 K2 N4 C30 -132.5(3) 3_766 . . . ?
C48 K2 N4 C30 32.2(3) . . . . ?
C5 K2 N4 C30 -96.1(3) . . . . ?
C28 K2 N4 C30 -167.7(3) . . . . ?
C24 K2 N4 C30 -38.8(3) . . . . ?
C52 K2 N4 C30 72.0(3) . . . . ?
K1 K2 N4 C30 -139.5(3) . . . . ?
C4 N1 C1 C2 0.4(4) . . . . ?
K1 N1 C1 C2 -139.4(3) 3_766 . . . ?
K2 N1 C1 C2 107.7(3) 3_766 . . . ?
K1 N1 C1 C2 -70.5(3) . . . . ?
C4 N1 C1 K1 70.9(2) . . . . ?
K1 N1 C1 K1 -68.9(3) 3_766 . . . ?
K2 N1 C1 K1 178.21(18) 3_766 . . . ?
N1 K1 C1 N1 44.4(2) 3_766 . . . ?
C25 K1 C1 N1 -49.3(3) . . . . ?
N2 K1 C1 N1 104.86(19) . . . . ?
N3 K1 C1 N1 -66.3(5) . . . . ?
C2 K1 C1 N1 -116.6(3) . . . . ?
C3 K1 C1 N1 -78.3(2) . . . . ?
C26 K1 C1 N1 -75.3(2) . . . . ?
C4 K1 C1 N1 -38.64(18) . . . . ?
C8 K1 C1 N1 161.18(19) . . . . ?
C28 K1 C1 N1 -121.9(2) . . . . ?
N1 K1 C1 C2 161.0(2) 3_766 . . . ?
C25 K1 C1 C2 67.3(3) . . . . ?
N2 K1 C1 C2 -138.5(2) . . . . ?
N3 K1 C1 C2 50.3(5) . . . . ?
C3 K1 C1 C2 38.3(2) . . . . ?
C26 K1 C1 C2 41.3(3) . . . . ?
C4 K1 C1 C2 78.0(3) . . . . ?
C8 K1 C1 C2 -82.2(2) . . . . ?
N1 K1 C1 C2 116.6(3) . . . . ?
C28 K1 C1 C2 -5.3(4) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
K1 C1 C2 C3 -73.7(2) . . . . ?
N1 C1 C2 K1 73.2(3) . . . . ?
N1 K1 C2 C1 -25.8(3) 3_766 . . . ?
C25 K1 C2 C1 -133.5(2) . . . . ?
N2 K1 C2 C1 46.9(3) . . . . ?
N3 K1 C2 C1 -161.5(2) . . . . ?
C3 K1 C2 C1 -109.5(3) . . . . ?
C26 K1 C2 C1 -145.3(2) . . . . ?
C4 K1 C2 C1 -71.8(2) . . . . ?
C8 K1 C2 C1 100.0(2) . . . . ?
N1 K1 C2 C1 -33.6(2) . . . . ?
C28 K1 C2 C1 176.8(2) . . . . ?
N1 K1 C2 C3 83.8(3) 3_766 . . . ?
C25 K1 C2 C3 -24.0(3) . . . . ?
N2 K1 C2 C3 156.4(2) . . . . ?
N3 K1 C2 C3 -52.0(3) . . . . ?
C1 K1 C2 C3 109.5(3) . . . . ?
C26 K1 C2 C3 -35.8(2) . . . . ?
C4 K1 C2 C3 37.7(2) . . . . ?
C8 K1 C2 C3 -150.4(2) . . . . ?
N1 K1 C2 C3 75.9(2) . . . . ?
C28 K1 C2 C3 -73.7(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
K1 C2 C3 C4 -73.0(2) . . . . ?
C1 C2 C3 K1 73.3(2) . . . . ?
N1 K1 C3 C2 -119.0(2) 3_766 . . . ?
C25 K1 C3 C2 160.3(2) . . . . ?
N2 K1 C3 C2 -33.3(3) . . . . ?
N3 K1 C3 C2 145.4(2) . . . . ?
C1 K1 C3 C2 -38.1(2) . . . . ?
C26 K1 C3 C2 144.4(2) . . . . ?
C4 K1 C3 C2 -110.1(3) . . . . ?
C8 K1 C3 C2 33.0(3) . . . . ?
N1 K1 C3 C2 -75.3(2) . . . . ?
C28 K1 C3 C2 119.6(2) . . . . ?
N1 K1 C3 C4 -8.9(3) 3_766 . . . ?
C25 K1 C3 C4 -89.6(2) . . . . ?
N2 K1 C3 C4 76.8(2) . . . . ?
N3 K1 C3 C4 -104.4(2) . . . . ?
C2 K1 C3 C4 110.1(3) . . . . ?
C1 K1 C3 C4 72.0(2) . . . . ?
C26 K1 C3 C4 -105.4(2) . . . . ?
C8 K1 C3 C4 143.2(2) . . . . ?
N1 K1 C3 C4 34.79(18) . . . . ?
C28 K1 C3 C4 -130.3(2) . . . . ?
C1 N1 C4 C3 -0.2(4) . . . . ?
K1 N1 C4 C3 151.2(2) 3_766 . . . ?
K2 N1 C4 C3 -128.3(3) 3_766 . . . ?
K1 N1 C4 C3 69.5(3) . . . . ?
C1 N1 C4 C5 179.6(3) . . . 3_766 ?
K1 N1 C4 C5 -29.0(4) 3_766 . . 3_766 ?
K2 N1 C4 C5 51.5(3) 3_766 . . 3_766 ?
K1 N1 C4 C5 -110.7(3) . . . 3_766 ?
C1 N1 C4 K1 -69.7(2) . . . . ?
K1 N1 C4 K1 81.70(13) 3_766 . . . ?
K2 N1 C4 K1 162.21(10) 3_766 . . . ?
C1 N1 C4 K2 128.1(3) . . . 3_766 ?
K1 N1 C4 K2 -80.51(14) 3_766 . . 3_766 ?
K1 N1 C4 K2 -162.21(10) . . . 3_766 ?
C2 C3 C4 N1 -0.1(4) . . . . ?
K1 C3 C4 N1 -71.2(2) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . 3_766 ?
K1 C3 C4 C5 109.1(3) . . . 3_766 ?
C2 C3 C4 K1 71.1(2) . . . . ?
C2 C3 C4 K2 -68.5(4) . . . 3_766 ?
K1 C3 C4 K2 -139.6(3) . . . 3_766 ?
N1 K1 C4 N1 -71.7(2) 3_766 . . . ?
C25 K1 C4 N1 -149.21(19) . . . . ?
N2 K1 C4 N1 -10.7(2) . . . . ?
N3 K1 C4 N1 -150.51(17) . . . . ?
C2 K1 C4 N1 77.4(2) . . . . ?
C1 K1 C4 N1 37.65(18) . . . . ?
C3 K1 C4 N1 115.4(3) . . . . ?
C26 K1 C4 N1 -172.7(2) . . . . ?
C8 K1 C4 N1 65.9(2) . . . . ?
C28 K1 C4 N1 178.14(17) . . . . ?
N1 K1 C4 C3 172.8(2) 3_766 . . . ?
C25 K1 C4 C3 95.4(2) . . . . ?
N2 K1 C4 C3 -126.1(2) . . . . ?
N3 K1 C4 C3 94.1(2) . . . . ?
C2 K1 C4 C3 -38.0(2) . . . . ?
C1 K1 C4 C3 -77.8(2) . . . . ?
C26 K1 C4 C3 71.9(2) . . . . ?
C8 K1 C4 C3 -49.6(3) . . . . ?
N1 K1 C4 C3 -115.4(3) . . . . ?
C28 K1 C4 C3 62.7(2) . . . . ?
N1 K1 C4 C5 48.1(2) 3_766 . . 3_766 ?
C25 K1 C4 C5 -29.3(3) . . . 3_766 ?
N2 K1 C4 C5 109.2(2) . . . 3_766 ?
N3 K1 C4 C5 -30.6(3) . . . 3_766 ?
C2 K1 C4 C5 -162.7(3) . . . 3_766 ?
C1 K1 C4 C5 157.5(3) . . . 3_766 ?
C3 K1 C4 C5 -124.7(3) . . . 3_766 ?
C26 K1 C4 C5 -52.8(2) . . . 3_766 ?
C8 K1 C4 C5 -174.2(2) . . . 3_766 ?
N1 K1 C4 C5 119.9(3) . . . 3_766 ?
C28 K1 C4 C5 -62.0(3) . . . 3_766 ?
N1 K1 C4 K2 -49.63(17) 3_766 . . 3_766 ?
C25 K1 C4 K2 -127.09(16) . . . 3_766 ?
N2 K1 C4 K2 11.4(2) . . . 3_766 ?
N3 K1 C4 K2 -128.39(14) . . . 3_766 ?
C2 K1 C4 K2 99.5(2) . . . 3_766 ?
C1 K1 C4 K2 59.77(17) . . . 3_766 ?
C3 K1 C4 K2 137.5(3) . . . 3_766 ?
C26 K1 C4 K2 -150.60(17) . . . 3_766 ?
C8 K1 C4 K2 87.99(19) . . . 3_766 ?
N1 K1 C4 K2 22.12(14) . . . 3_766 ?
C28 K1 C4 K2 -159.74(13) . . . 3_766 ?
C6 N2 C5 C4 -177.6(3) . . . 3_766 ?
K1 N2 C5 C4 -32.7(4) . . . 3_766 ?
K2 N2 C5 C4 46.0(4) . . . 3_766 ?
C6 N2 C5 K2 136.3(3) . . . . ?
K1 N2 C5 K2 -78.72(12) . . . . ?
N3 K2 C5 N2 75.5(2) . . . . ?
O1 K2 C5 N2 -157.9(2) . . . . ?
N1 K2 C5 N2 119.5(3) 3_766 . . . ?
N4 K2 C5 N2 6.5(3) . . . . ?
C4 K2 C5 N2 142.6(3) 3_766 . . . ?
C48 K2 C5 N2 -77.3(3) . . . . ?
C28 K2 C5 N2 51.5(2) . . . . ?
C24 K2 C5 N2 -68.4(2) . . . . ?
C52 K2 C5 N2 -165.1(2) . . . . ?
K1 K2 C5 N2 59.1(2) . . . . ?
N3 K2 C5 C4 -67.2(2) . . . 3_766 ?
O1 K2 C5 C4 59.5(2) . . . 3_766 ?
N1 K2 C5 C4 -23.14(17) 3_766 . . 3_766 ?
N2 K2 C5 C4 -142.6(3) . . . 3_766 ?
N4 K2 C5 C4 -136.13(19) . . . 3_766 ?
C48 K2 C5 C4 140.1(2) . . . 3_766 ?
C28 K2 C5 C4 -91.1(2) . . . 3_766 ?
C24 K2 C5 C4 149.0(2) . . . 3_766 ?
C52 K2 C5 C4 52.3(2) . . . 3_766 ?
K1 K2 C5 C4 -83.56(19) . . . 3_766 ?
C5 N2 C6 C13 25.7(4) . . . . ?
K1 N2 C6 C13 -114.7(2) . . . . ?
K2 N2 C6 C13 150.4(2) . . . . ?
C5 N2 C6 C19 -97.4(4) . . . . ?
K1 N2 C6 C19 122.3(2) . . . . ?
K2 N2 C6 C19 27.3(3) . . . . ?
C5 N2 C6 C7 146.8(3) . . . . ?
K1 N2 C6 C7 6.5(3) . . . . ?
K2 N2 C6 C7 -88.5(3) . . . . ?
N2 C6 C7 C12 -126.7(4) . . . . ?
C13 C6 C7 C12 -5.0(5) . . . . ?
C19 C6 C7 C12 116.3(4) . . . . ?
N2 C6 C7 C8 54.2(4) . . . . ?
C13 C6 C7 C8 175.9(3) . . . . ?
C19 C6 C7 C8 -62.8(4) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C6 C7 C8 C9 178.8(4) . . . . ?
C12 C7 C8 K1 104.7(3) . . . . ?
C6 C7 C8 K1 -76.2(3) . . . . ?
N1 K1 C8 C9 -167.8(2) 3_766 . . . ?
C25 K1 C8 C9 -83.0(3) . . . . ?
N2 K1 C8 C9 169.3(3) . . . . ?
N3 K1 C8 C9 -93.8(2) . . . . ?
C2 K1 C8 C9 49.8(3) . . . . ?
C1 K1 C8 C9 75.7(3) . . . . ?
C3 K1 C8 C9 35.8(3) . . . . ?
C26 K1 C8 C9 -54.1(3) . . . . ?
C4 K1 C8 C9 57.5(3) . . . . ?
N1 K1 C8 C9 84.8(3) . . . . ?
C28 K1 C8 C9 -74.0(2) . . . . ?
N1 K1 C8 C7 69.0(2) 3_766 . . . ?
C25 K1 C8 C7 153.8(2) . . . . ?
N2 K1 C8 C7 46.1(2) . . . . ?
N3 K1 C8 C7 143.0(2) . . . . ?
C2 K1 C8 C7 -73.4(2) . . . . ?
C1 K1 C8 C7 -47.5(2) . . . . ?
C3 K1 C8 C7 -87.4(2) . . . . ?
C26 K1 C8 C7 -177.2(2) . . . . ?
C4 K1 C8 C7 -65.7(3) . . . . ?
N1 K1 C8 C7 -38.4(2) . . . . ?
C28 K1 C8 C7 162.9(2) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
K1 C8 C9 C10 -101.4(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C8 C7 C12 C11 0.1(6) . . . . ?
C6 C7 C12 C11 -179.0(4) . . . . ?
C10 C11 C12 C7 -0.2(7) . . . . ?
N2 C6 C13 C14 54.2(4) . . . . ?
C19 C6 C13 C14 177.0(3) . . . . ?
C7 C6 C13 C14 -63.0(4) . . . . ?
N2 C6 C13 C18 -124.7(4) . . . . ?
C19 C6 C13 C18 -1.9(5) . . . . ?
C7 C6 C13 C18 118.1(4) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C6 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C6 C13 C18 C17 179.4(3) . . . . ?
C16 C17 C18 C13 -1.2(6) . . . . ?
N2 C6 C19 C20 -151.8(3) . . . . ?
C13 C6 C19 C20 83.9(4) . . . . ?
C7 C6 C19 C20 -38.1(4) . . . . ?
N2 C6 C19 C24 31.3(4) . . . . ?
C13 C6 C19 C24 -93.0(4) . . . . ?
C7 C6 C19 C24 144.9(3) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
C6 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 -0.9(8) . . . . ?
C21 C22 C23 C24 2.1(8) . . . . ?
C22 C23 C24 C19 -2.1(7) . . . . ?
C22 C23 C24 K2 -119.0(5) . . . . ?
C20 C19 C24 C23 0.9(6) . . . . ?
C6 C19 C24 C23 178.0(4) . . . . ?
C20 C19 C24 K2 124.6(3) . . . . ?
C6 C19 C24 K2 -58.4(3) . . . . ?
N3 K2 C24 C23 119.0(4) . . . . ?
O1 K2 C24 C23 -55.9(4) . . . . ?
N1 K2 C24 C23 -155.2(4) 3_766 . . . ?
N2 K2 C24 C23 173.0(4) . . . . ?
N4 K2 C24 C23 60.7(4) . . . . ?
C4 K2 C24 C23 -148.4(4) 3_766 . . . ?
C48 K2 C24 C23 13.8(4) . . . . ?
C5 K2 C24 C23 -160.8(4) . . . . ?
C28 K2 C24 C23 102.4(4) . . . . ?
C52 K2 C24 C23 -77.5(4) . . . . ?
K1 K2 C24 C23 155.0(4) . . . . ?
N3 K2 C24 C19 -10.4(4) . . . . ?
O1 K2 C24 C19 174.7(3) . . . . ?
N1 K2 C24 C19 75.4(3) 3_766 . . . ?
N2 K2 C24 C19 43.6(2) . . . . ?
N4 K2 C24 C19 -68.7(3) . . . . ?
C4 K2 C24 C19 82.2(3) 3_766 . . . ?
C48 K2 C24 C19 -115.6(3) . . . . ?
C5 K2 C24 C19 69.8(3) . . . . ?
C28 K2 C24 C19 -27.1(3) . . . . ?
C52 K2 C24 C19 153.1(3) . . . . ?
K1 K2 C24 C19 25.6(3) . . . . ?
C28 N3 C25 C26 1.8(4) . . . . ?
K2 N3 C25 C26 -137.9(3) . . . . ?
K1 N3 C25 C26 -80.2(3) . . . . ?
C28 N3 C25 K1 82.0(2) . . . . ?
K2 N3 C25 K1 -57.7(3) . . . . ?
N1 K1 C25 N3 82.7(2) 3_766 . . . ?
N2 K1 C25 N3 39.0(2) . . . . ?
C2 K1 C25 N3 -140.59(19) . . . . ?
C1 K1 C25 N3 -170.60(18) . . . . ?
C3 K1 C25 N3 -151.2(2) . . . . ?
C26 K1 C25 N3 -113.8(3) . . . . ?
C4 K1 C25 N3 -177.6(2) . . . . ?
C8 K1 C25 N3 -25.0(2) . . . . ?
N1 K1 C25 N3 167.31(17) . . . . ?
C28 K1 C25 N3 -38.67(18) . . . . ?
N1 K1 C25 C26 -163.5(3) 3_766 . . . ?
N2 K1 C25 C26 152.8(2) . . . . ?
N3 K1 C25 C26 113.8(3) . . . . ?
C2 K1 C25 C26 -26.7(3) . . . . ?
C1 K1 C25 C26 -56.7(3) . . . . ?
C3 K1 C25 C26 -37.3(3) . . . . ?
C4 K1 C25 C26 -63.8(2) . . . . ?
C8 K1 C25 C26 88.9(2) . . . . ?
N1 K1 C25 C26 -78.8(3) . . . . ?
C28 K1 C25 C26 75.2(2) . . . . ?
N3 C25 C26 C27 -0.8(4) . . . . ?
K1 C25 C26 C27 -78.8(3) . . . . ?
N3 C25 C26 K1 78.1(3) . . . . ?
N1 K1 C26 C27 125.1(2) 3_766 . . . ?
C25 K1 C26 C27 108.8(3) . . . . ?
N2 K1 C26 C27 69.3(3) . . . . ?
N3 K1 C26 C27 72.8(2) . . . . ?
C2 K1 C26 C27 -93.1(2) . . . . ?
C1 K1 C26 C27 -110.4(2) . . . . ?
C3 K1 C26 C27 -108.4(2) . . . . ?
C4 K1 C26 C27 -133.4(2) . . . . ?
C8 K1 C26 C27 5.1(2) . . . . ?
N1 K1 C26 C27 -136.8(2) . . . . ?
C28 K1 C26 C27 35.5(2) . . . . ?
N1 K1 C26 C25 16.3(2) 3_766 . . . ?
N2 K1 C26 C25 -39.5(3) . . . . ?
N3 K1 C26 C25 -36.0(2) . . . . ?
C2 K1 C26 C25 158.1(2) . . . . ?
C1 K1 C26 C25 140.8(2) . . . . ?
C3 K1 C26 C25 142.9(3) . . . . ?
C4 K1 C26 C25 117.8(2) . . . . ?
C8 K1 C26 C25 -103.7(2) . . . . ?
N1 K1 C26 C25 114.4(2) . . . . ?
C28 K1 C26 C25 -73.2(2) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
K1 C26 C27 C28 -67.4(3) . . . . ?
C25 C26 C27 K1 66.9(2) . . . . ?
N1 K1 C27 C26 -61.7(2) 3_766 . . . ?
C25 K1 C27 C26 -39.8(2) . . . . ?
N2 K1 C27 C26 -131.7(2) . . . . ?
N3 K1 C27 C26 -79.9(2) . . . . ?
C2 K1 C27 C26 92.0(2) . . . . ?
C1 K1 C27 C26 86.8(2) . . . . ?
C3 K1 C27 C26 69.3(2) . . . . ?
C4 K1 C27 C26 48.6(2) . . . . ?
C8 K1 C27 C26 -175.3(2) . . . . ?
N1 K1 C27 C26 54.7(2) . . . . ?
C28 K1 C27 C26 -113.9(3) . . . . ?
N1 K1 C27 C28 52.2(2) 3_766 . . . ?
C25 K1 C27 C28 74.1(2) . . . . ?
N2 K1 C27 C28 -17.8(3) . . . . ?
N3 K1 C27 C28 34.0(2) . . . . ?
C2 K1 C27 C28 -154.1(2) . . . . ?
C1 K1 C27 C28 -159.3(2) . . . . ?
C3 K1 C27 C28 -176.8(2) . . . . ?
C26 K1 C27 C28 113.9(3) . . . . ?
C4 K1 C27 C28 162.5(2) . . . . ?
C8 K1 C27 C28 -61.4(2) . . . . ?
N1 K1 C27 C28 168.6(2) . . . . ?
C25 N3 C28 C27 -2.1(4) . . . . ?
K2 N3 C28 C27 147.8(2) . . . . ?
K1 N3 C28 C27 69.0(3) . . . . ?
C25 N3 C28 C29 172.3(3) . . . . ?
K2 N3 C28 C29 -37.8(4) . . . . ?
K1 N3 C28 C29 -116.6(3) . . . . ?
C25 N3 C28 K1 -71.1(2) . . . . ?
K2 N3 C28 K1 78.80(12) . . . . ?
C25 N3 C28 K2 -149.9(3) . . . . ?
K1 N3 C28 K2 -78.80(12) . . . . ?
C26 C27 C28 N3 1.7(4) . . . . ?
K1 C27 C28 N3 -61.7(2) . . . . ?
C26 C27 C28 C29 -172.4(3) . . . . ?
K1 C27 C28 C29 124.3(3) . . . . ?
C26 C27 C28 K1 63.3(3) . . . . ?
C26 C27 C28 K2 44.1(5) . . . . ?
K1 C27 C28 K2 -19.2(4) . . . . ?
N1 K1 C28 N3 -15.8(2) 3_766 . . . ?
C25 K1 C28 N3 41.0(2) . . . . ?
N2 K1 C28 N3 -76.9(2) . . . . ?
C2 K1 C28 N3 148.5(2) . . . . ?
C1 K1 C28 N3 151.2(2) . . . . ?
C3 K1 C28 N3 121.0(2) . . . . ?
C26 K1 C28 N3 81.9(2) . . . . ?
C4 K1 C28 N3 95.9(2) . . . . ?
C8 K1 C28 N3 -126.6(2) . . . . ?
N1 K1 C28 N3 97.7(3) . . . . ?
N1 K1 C28 C27 -133.4(2) 3_766 . . . ?
C25 K1 C28 C27 -76.6(3) . . . . ?
N2 K1 C28 C27 165.5(2) . . . . ?
N3 K1 C28 C27 -117.5(3) . . . . ?
C2 K1 C28 C27 30.9(3) . . . . ?
C1 K1 C28 C27 33.7(3) . . . . ?
C3 K1 C28 C27 3.4(3) . . . . ?
C26 K1 C28 C27 -35.7(2) . . . . ?
C4 K1 C28 C27 -21.7(3) . . . . ?
C8 K1 C28 C27 115.9(2) . . . . ?
N1 K1 C28 C27 -19.9(3) . . . . ?
N1 K1 C28 C29 98.9(3) 3_766 . . . ?
C25 K1 C28 C29 155.6(3) . . . . ?
N2 K1 C28 C29 37.8(3) . . . . ?
N3 K1 C28 C29 114.7(4) . . . . ?
C2 K1 C28 C29 -96.9(3) . . . . ?
C1 K1 C28 C29 -94.1(3) . . . . ?
C3 K1 C28 C29 -124.3(3) . . . . ?
C26 K1 C28 C29 -163.4(3) . . . . ?
C4 K1 C28 C29 -149.4(3) . . . . ?
C8 K1 C28 C29 -11.9(3) . . . . ?
N1 K1 C28 C29 -147.6(3) . . . . ?
N1 K1 C28 K2 34.80(8) 3_766 . . . ?
C25 K1 C28 K2 91.58(13) . . . . ?
N2 K1 C28 K2 -26.30(8) . . . . ?
N3 K1 C28 K2 50.63(18) . . . . ?
C2 K1 C28 K2 -160.91(10) . . . . ?
C1 K1 C28 K2 -158.13(18) . . . . ?
C3 K1 C28 K2 171.62(8) . . . . ?
C26 K1 C28 K2 132.50(15) . . . . ?
C4 K1 C28 K2 146.52(9) . . . . ?
C8 K1 C28 K2 -75.93(8) . . . . ?
N1 K1 C28 K2 148.32(16) . . . . ?
O1 K2 C28 N3 -53.5(3) . . . . ?
N1 K2 C28 N3 48.0(2) 3_766 . . . ?
N2 K2 C28 N3 106.1(2) . . . . ?
N4 K2 C28 N3 -134.7(3) . . . . ?
C4 K2 C28 N3 62.6(2) 3_766 . . . ?
C48 K2 C28 N3 -119.4(2) . . . . ?
C5 K2 C28 N3 88.8(2) . . . . ?
C24 K2 C28 N3 155.0(2) . . . . ?
C52 K2 C28 N3 -25.2(3) . . . . ?
K1 K2 C28 N3 80.8(2) . . . . ?
N3 K2 C28 C27 -60.2(5) . . . . ?
O1 K2 C28 C27 -113.7(4) . . . . ?
N1 K2 C28 C27 -12.2(4) 3_766 . . . ?
N2 K2 C28 C27 45.9(4) . . . . ?
N4 K2 C28 C27 165.1(5) . . . . ?
C4 K2 C28 C27 2.4(5) 3_766 . . . ?
C48 K2 C28 C27 -179.7(4) . . . . ?
C5 K2 C28 C27 28.6(5) . . . . ?
C24 K2 C28 C27 94.7(5) . . . . ?
C52 K2 C28 C27 -85.4(5) . . . . ?
K1 K2 C28 C27 20.6(4) . . . . ?
N3 K2 C28 C29 148.4(3) . . . . ?
O1 K2 C28 C29 94.9(2) . . . . ?
N1 K2 C28 C29 -163.60(19) 3_766 . . . ?
N2 K2 C28 C29 -105.5(2) . . . . ?
N4 K2 C28 C29 13.69(17) . . . . ?
C4 K2 C28 C29 -149.00(19) 3_766 . . . ?
C48 K2 C28 C29 28.9(2) . . . . ?
C5 K2 C28 C29 -122.84(19) . . . . ?
C24 K2 C28 C29 -56.7(2) . . . . ?
C52 K2 C28 C29 123.2(2) . . . . ?
K1 K2 C28 C29 -130.8(2) . . . . ?
N3 K2 C28 K1 -80.8(2) . . . . ?
O1 K2 C28 K1 -134.29(10) . . . . ?
N1 K2 C28 K1 -32.78(7) 3_766 . . . ?
N2 K2 C28 K1 25.28(8) . . . . ?
N4 K2 C28 K1 144.51(13) . . . . ?
C4 K2 C28 K1 -18.18(10) 3_766 . . . ?
C48 K2 C28 K1 159.74(8) . . . . ?
C5 K2 C28 K1 7.98(10) . . . . ?
C24 K2 C28 K1 74.16(12) . . . . ?
C52 K2 C28 K1 -105.99(14) . . . . ?
C30 N4 C29 C28 -172.1(3) . . . . ?
K2 N4 C29 C28 31.6(4) . . . . ?
N3 C28 C29 N4 -0.1(5) . . . . ?
C27 C28 C29 N4 173.3(3) . . . . ?
K1 C28 C29 N4 -83.5(4) . . . . ?
K2 C28 C29 N4 -26.8(3) . . . . ?
C29 N4 C30 C37 -46.9(4) . . . . ?
K2 N4 C30 C37 101.6(3) . . . . ?
C29 N4 C30 C31 77.8(4) . . . . ?
K2 N4 C30 C31 -133.6(2) . . . . ?
C29 N4 C30 C43 -168.6(3) . . . . ?
K2 N4 C30 C43 -20.0(4) . . . . ?
N4 C30 C31 C36 0.7(5) . . . . ?
C37 C30 C31 C36 124.7(4) . . . . ?
C43 C30 C31 C36 -113.3(4) . . . . ?
N4 C30 C31 C32 177.3(3) . . . . ?
C37 C30 C31 C32 -58.7(4) . . . . ?
C43 C30 C31 C32 63.3(4) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
C30 C31 C32 C33 -178.2(3) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
C30 C31 C36 C35 177.3(4) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
N4 C30 C37 C38 102.2(4) . . . . ?
C31 C30 C37 C38 -21.8(5) . . . . ?
C43 C30 C37 C38 -139.8(4) . . . . ?
N4 C30 C37 C42 -71.8(4) . . . . ?
C31 C30 C37 C42 164.2(3) . . . . ?
C43 C30 C37 C42 46.2(5) . . . . ?
C42 C37 C38 C39 -2.1(6) . . . . ?
C30 C37 C38 C39 -176.2(4) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C40 C41 C42 C37 -1.4(7) . . . . ?
C38 C37 C42 C41 2.6(6) . . . . ?
C30 C37 C42 C41 176.9(4) . . . . ?
N4 C30 C43 C48 -30.1(4) . . . . ?
C37 C30 C43 C48 -150.9(3) . . . . ?
C31 C30 C43 C48 87.1(4) . . . . ?
N4 C30 C43 C44 153.1(3) . . . . ?
C37 C30 C43 C44 32.4(5) . . . . ?
C31 C30 C43 C44 -89.6(4) . . . . ?
C48 C43 C44 C45 -0.6(6) . . . . ?
C30 C43 C44 C45 176.2(3) . . . . ?
C43 C44 C45 C46 1.9(6) . . . . ?
C44 C45 C46 C47 -1.6(6) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C43 1.3(6) . . . . ?
C46 C47 C48 K2 127.8(4) . . . . ?
C44 C43 C48 C47 -1.0(6) . . . . ?
C30 C43 C48 C47 -177.8(3) . . . . ?
C44 C43 C48 K2 -129.4(3) . . . . ?
C30 C43 C48 K2 53.7(4) . . . . ?
N3 K2 C48 C47 154.0(3) . . . . ?
O1 K2 C48 C47 41.6(3) . . . . ?
N1 K2 C48 C47 65.4(5) 3_766 . . . ?
N2 K2 C48 C47 -82.0(3) . . . . ?
N4 K2 C48 C47 -172.9(3) . . . . ?
C4 K2 C48 C47 -11.2(4) 3_766 . . . ?
C5 K2 C48 C47 -51.9(3) . . . . ?
C28 K2 C48 C47 173.6(3) . . . . ?
C24 K2 C48 C47 -59.4(3) . . . . ?
C52 K2 C48 C47 34.2(3) . . . . ?
K1 K2 C48 C47 -159.7(2) . . . . ?
N3 K2 C48 C43 -71.6(3) . . . . ?
O1 K2 C48 C43 175.9(3) . . . . ?
N1 K2 C48 C43 -160.2(3) 3_766 . . . ?
N2 K2 C48 C43 52.3(3) . . . . ?
N4 K2 C48 C43 -38.5(2) . . . . ?
C4 K2 C48 C43 123.2(3) 3_766 . . . ?
C5 K2 C48 C43 82.5(3) . . . . ?
C28 K2 C48 C43 -52.0(3) . . . . ?
C24 K2 C48 C43 75.0(3) . . . . ?
C52 K2 C48 C43 168.6(3) . . . . ?
K1 K2 C48 C43 -25.3(3) . . . . ?
C52 O1 C49 C50 -22.8(5) . . . . ?
K2 O1 C49 C50 109.1(3) . . . . ?
O1 C49 C50 C51 3.0(5) . . . . ?
C49 C50 C51 C52 16.6(4) . . . . ?
C49 O1 C52 C51 33.6(4) . . . . ?
K2 O1 C52 C51 -102.0(3) . . . . ?
C49 O1 C52 K2 135.6(4) . . . . ?
C50 C51 C52 O1 -30.7(4) . . . . ?
C50 C51 C52 K2 -76.9(3) . . . . ?
N3 K2 C52 O1 -86.1(3) . . . . ?
N1 K2 C52 O1 -154.3(3) 3_766 . . . ?
N2 K2 C52 O1 155.6(3) . . . . ?
N4 K2 C52 O1 -10.8(3) . . . . ?
C4 K2 C52 O1 -178.8(3) 3_766 . . . ?
C48 K2 C52 O1 18.7(3) . . . . ?
C5 K2 C52 O1 161.3(3) . . . . ?
C28 K2 C52 O1 -75.6(3) . . . . ?
C24 K2 C52 O1 104.3(3) . . . . ?
K1 K2 C52 O1 -150.6(2) . . . . ?
N3 K2 C52 C51 6.5(3) . . . . ?
O1 K2 C52 C51 92.6(4) . . . . ?
N1 K2 C52 C51 -61.7(3) 3_766 . . . ?
N2 K2 C52 C51 -111.8(3) . . . . ?
N4 K2 C52 C51 81.8(3) . . . . ?
C4 K2 C52 C51 -86.2(3) 3_766 . . . ?
C48 K2 C52 C51 111.3(3) . . . . ?
C5 K2 C52 C51 -106.0(3) . . . . ?
C28 K2 C52 C51 17.1(4) . . . . ?
C24 K2 C52 C51 -163.1(3) . . . . ?
K1 K2 C52 C51 -58.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.78
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1418546'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H42 Mg N2 O2'
_chemical_formula_sum            'C39 H42 Mg N2 O2'
_chemical_formula_weight         595.06

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'
Mg Mg 0.0486 0.0363 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.530(3)
_cell_length_b                   17.850(6)
_cell_length_c                   20.350(7)
_cell_angle_alpha                109.890(4)
_cell_angle_beta                 96.251(2)
_cell_angle_gamma                93.303(3)
_cell_volume                     3219.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30518
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.00
_reflns_number_total             13802
_reflns_number_gt                9172
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0828P)²+1.9830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13802
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.60716(9) 1.21044(5) 0.50556(4) 0.0272(2) Uani 1 1 d . . .
Mg2 Mg 0.38206(8) 0.77766(5) -0.03750(4) 0.0271(2) Uani 1 1 d . . .
O1 O 1.76725(18) 1.19491(10) 0.43281(9) 0.0324(4) Uani 1 1 d . . .
O2 O 1.43040(18) 1.23107(11) 0.57057(9) 0.0344(4) Uani 1 1 d . . .
O3 O 0.56294(19) 0.74196(11) -0.09593(9) 0.0380(4) Uani 1 1 d . . .
O4 O 0.23256(17) 0.81574(10) 0.03644(9) 0.0316(4) Uani 1 1 d . . .
N1 N 1.7414(2) 1.30177(12) 0.58117(10) 0.0274(4) Uani 1 1 d . . .
N2 N 1.55201(19) 1.31043(11) 0.47097(10) 0.0225(4) Uani 1 1 d . . .
N3 N 0.2460(2) 0.67822(12) -0.10176(10) 0.0270(4) Uani 1 1 d . . .
N4 N 0.4357(2) 0.69020(12) 0.01649(10) 0.0246(4) Uani 1 1 d . . .
C1 C 1.8483(3) 1.31698(16) 0.63493(13) 0.0304(5) Uani 1 1 d . . .
H1 H 1.8767 1.2792 0.6559 0.036 Uiso 1 1 calc R . .
C2 C 1.9113(3) 1.39527(16) 0.65549(13) 0.0321(6) Uani 1 1 d . . .
H2 H 1.9886 1.4196 0.6917 0.039 Uiso 1 1 calc R . .
C3 C 1.8386(3) 1.43125(15) 0.61255(13) 0.0287(5) Uani 1 1 d . . .
H3 H 1.8561 1.4847 0.6139 0.034 Uiso 1 1 calc R . .
C4 C 1.7349(2) 1.37230(14) 0.56719(12) 0.0250(5) Uani 1 1 d . . .
C5 C 1.6367(2) 1.37369(14) 0.50961(12) 0.0246(5) Uani 1 1 d . . .
H5 H 1.6329 1.4216 0.4992 0.030 Uiso 1 1 calc R . .
C6 C 1.4561(2) 1.31222(13) 0.40844(12) 0.0226(5) Uani 1 1 d . . .
C7 C 1.5265(2) 1.36615(14) 0.37356(12) 0.0244(5) Uani 1 1 d . . .
C8 C 1.4611(3) 1.42848(14) 0.36075(12) 0.0270(5) Uani 1 1 d . . .
H8 H 1.3698 1.4390 0.3741 0.032 Uiso 1 1 calc R . .
C9 C 1.5274(3) 1.47575(15) 0.32857(13) 0.0309(5) Uani 1 1 d . . .
H9 H 1.4811 1.5181 0.3203 0.037 Uiso 1 1 calc R . .
C10 C 1.6600(3) 1.46143(16) 0.30862(13) 0.0335(6) Uani 1 1 d . . .
H10 H 1.7045 1.4932 0.2861 0.040 Uiso 1 1 calc R . .
C11 C 1.7277(3) 1.40003(16) 0.32178(13) 0.0320(6) Uani 1 1 d . . .
H11 H 1.8193 1.3901 0.3086 0.038 Uiso 1 1 calc R . .
C12 C 1.6622(3) 1.35307(15) 0.35416(12) 0.0282(5) Uani 1 1 d . . .
H12 H 1.7099 1.3116 0.3633 0.034 Uiso 1 1 calc R . .
C13 C 1.3123(2) 1.34051(13) 0.42927(12) 0.0236(5) Uani 1 1 d . . .
C14 C 1.1931(2) 1.31892(15) 0.37771(13) 0.0288(5) Uani 1 1 d . . .
H14 H 1.2014 1.2851 0.3311 0.035 Uiso 1 1 calc R . .
C15 C 1.0630(3) 1.34592(15) 0.39341(14) 0.0331(6) Uani 1 1 d . . .
H15 H 0.9837 1.3311 0.3574 0.040 Uiso 1 1 calc R . .
C16 C 1.0480(3) 1.39432(15) 0.46108(14) 0.0339(6) Uani 1 1 d . . .
H16 H 0.9588 1.4126 0.4720 0.041 Uiso 1 1 calc R . .
C17 C 1.1649(3) 1.41584(16) 0.51278(14) 0.0359(6) Uani 1 1 d . . .
H17 H 1.1557 1.4489 0.5595 0.043 Uiso 1 1 calc R . .
C18 C 1.2961(3) 1.38939(15) 0.49679(13) 0.0312(5) Uani 1 1 d . . .
H18 H 1.3755 1.4051 0.5327 0.037 Uiso 1 1 calc R . .
C19 C 1.4267(2) 1.22377(14) 0.35840(12) 0.0241(5) Uani 1 1 d . . .
C20 C 1.4480(2) 1.19687(15) 0.28788(12) 0.0265(5) Uani 1 1 d . . .
H20 H 1.4845 1.2335 0.2678 0.032 Uiso 1 1 calc R . .
C21 C 1.4157(3) 1.11624(15) 0.24670(13) 0.0314(6) Uani 1 1 d . . .
H21 H 1.4307 1.0983 0.1986 0.038 Uiso 1 1 calc R . .
C22 C 1.3621(3) 1.06182(15) 0.27490(14) 0.0325(6) Uani 1 1 d . . .
H22 H 1.3415 1.0068 0.2465 0.039 Uiso 1 1 calc R . .
C23 C 1.3384(3) 1.08822(15) 0.34504(13) 0.0299(5) Uani 1 1 d . . .
H23 H 1.3010 1.0516 0.3648 0.036 Uiso 1 1 calc R . .
C24 C 1.3701(2) 1.16854(14) 0.38574(12) 0.0257(5) Uani 1 1 d . . .
H24 H 1.3529 1.1865 0.4335 0.031 Uiso 1 1 calc R . .
C25 C 1.5991(3) 1.08524(16) 0.49828(14) 0.0398(6) Uani 1 1 d . . .
H25A H 1.5016 1.0644 0.5002 0.048 Uiso 1 1 calc R . .
H25B H 1.6309 1.0516 0.4539 0.048 Uiso 1 1 calc R . .
C26 C 1.6961(3) 1.08642(15) 0.55968(14) 0.0362(6) Uani 1 1 d . . .
C27 C 1.8343(3) 1.06335(17) 0.55526(16) 0.0420(7) Uani 1 1 d . . .
H27 H 1.8630 1.0402 0.5100 0.050 Uiso 1 1 calc R . .
C28 C 1.9301(3) 1.07311(18) 0.61449(16) 0.0449(7) Uani 1 1 d . . .
H28 H 2.0233 1.0580 0.6090 0.054 Uiso 1 1 calc R . .
C29 C 1.8927(3) 1.10442(18) 0.68152(16) 0.0443(7) Uani 1 1 d . . .
H29 H 1.9591 1.1116 0.7220 0.053 Uiso 1 1 calc R . .
C30 C 1.7566(3) 1.12499(17) 0.68801(15) 0.0410(7) Uani 1 1 d . . .
H30 H 1.7285 1.1458 0.7336 0.049 Uiso 1 1 calc R . .
C31 C 1.6598(3) 1.11591(16) 0.62905(14) 0.0376(6) Uani 1 1 d . . .
H31 H 1.5663 1.1299 0.6354 0.045 Uiso 1 1 calc R . .
C32 C 1.9137(3) 1.19651(16) 0.46311(14) 0.0325(6) Uani 1 1 d . . .
H32A H 1.9169 1.1790 0.5045 0.039 Uiso 1 1 calc R . .
H32B H 1.9627 1.2513 0.4784 0.039 Uiso 1 1 calc R . .
C33 C 1.9836(3) 1.13956(16) 0.40564(14) 0.0374(6) Uani 1 1 d . . .
H33A H 2.0540 1.1116 0.4255 0.045 Uiso 1 1 calc R . .
H33B H 2.0313 1.1682 0.3789 0.045 Uiso 1 1 calc R . .
C34 C 1.8594(3) 1.08095(16) 0.35897(14) 0.0370(6) Uani 1 1 d . . .
H34A H 1.8798 1.0567 0.3099 0.044 Uiso 1 1 calc R . .
H34B H 1.8366 1.0379 0.3776 0.044 Uiso 1 1 calc R . .
C35 C 1.7407(3) 1.13383(16) 0.36292(13) 0.0340(6) Uani 1 1 d . . .
H35A H 1.7406 1.1586 0.3261 0.041 Uiso 1 1 calc R . .
H35B H 1.6478 1.1024 0.3561 0.041 Uiso 1 1 calc R . .
C36 C 1.2963(3) 1.1845(2) 0.56170(17) 0.0617(10) Uani 1 1 d . . .
H36A H 1.3110 1.1276 0.5526 0.074 Uiso 1 1 calc R . .
H36B H 1.2327 1.1879 0.5212 0.074 Uiso 1 1 calc R . .
C37 C 1.2330(4) 1.2173(3) 0.6270(2) 0.0837(14) Uani 1 1 d . . .
H37A H 1.2560 1.1872 0.6589 0.100 Uiso 1 1 calc R . .
H37B H 1.1286 1.2149 0.6165 0.100 Uiso 1 1 calc R . .
C38 C 1.2970(3) 1.3014(2) 0.65908(19) 0.0570(9) Uani 1 1 d . . .
H38A H 1.3026 1.3205 0.7111 0.068 Uiso 1 1 calc R . .
H38B H 1.2418 1.3372 0.6408 0.068 Uiso 1 1 calc R . .
C39 C 1.4432(3) 1.29767(17) 0.63667(15) 0.0430(7) Uani 1 1 d . . .
H39A H 1.4752 1.3482 0.6302 0.052 Uiso 1 1 calc R . .
H39B H 1.5124 1.2889 0.6726 0.052 Uiso 1 1 calc R . .
C40 C 0.1413(3) 0.65300(16) -0.15711(13) 0.0308(5) Uani 1 1 d . . .
H40 H 0.1109 0.6841 -0.1847 0.037 Uiso 1 1 calc R . .
C41 C 0.0835(3) 0.57497(16) -0.16854(13) 0.0328(6) Uani 1 1 d . . .
H41 H 0.0086 0.5446 -0.2041 0.039 Uiso 1 1 calc R . .
C42 C 0.1572(3) 0.55073(15) -0.11762(13) 0.0321(6) Uani 1 1 d . . .
H42 H 0.1431 0.5004 -0.1117 0.039 Uiso 1 1 calc R . .
C43 C 0.2561(2) 0.61516(14) -0.07694(12) 0.0262(5) Uani 1 1 d . . .
C44 C 0.3531(2) 0.62415(14) -0.01578(12) 0.0265(5) Uani 1 1 d . . .
H44 H 0.3578 0.5812 0.0018 0.032 Uiso 1 1 calc R . .
C45 C 0.5330(2) 0.69649(14) 0.08106(12) 0.0243(5) Uani 1 1 d . . .
C46 C 0.6749(2) 0.66353(14) 0.06121(13) 0.0269(5) Uani 1 1 d . . .
C47 C 0.6835(3) 0.60328(16) -0.00242(14) 0.0336(6) Uani 1 1 d . . .
H47 H 0.6004 0.5823 -0.0357 0.040 Uiso 1 1 calc R . .
C48 C 0.8122(3) 0.57295(17) -0.01836(15) 0.0399(7) Uani 1 1 d . . .
H48 H 0.8161 0.5321 -0.0624 0.048 Uiso 1 1 calc R . .
C49 C 0.9336(3) 0.60190(17) 0.02947(16) 0.0401(7) Uani 1 1 d . . .
H49 H 1.0214 0.5814 0.0187 0.048 Uiso 1 1 calc R . .
C50 C 0.9260(3) 0.66105(17) 0.09317(17) 0.0416(7) Uani 1 1 d . . .
H50 H 1.0091 0.6812 0.1265 0.050 Uiso 1 1 calc R . .
C51 C 0.7981(3) 0.69158(16) 0.10917(15) 0.0342(6) Uani 1 1 d . . .
H51 H 0.7948 0.7321 0.1535 0.041 Uiso 1 1 calc R . .
C52 C 0.5664(2) 0.78762(14) 0.12317(12) 0.0260(5) Uani 1 1 d . . .
C53 C 0.6122(2) 0.83668(14) 0.08741(13) 0.0276(5) Uani 1 1 d . . .
H53 H 0.6199 0.8134 0.0386 0.033 Uiso 1 1 calc R . .
C54 C 0.6466(3) 0.91830(15) 0.12104(14) 0.0328(6) Uani 1 1 d . . .
H54 H 0.6756 0.9506 0.0953 0.039 Uiso 1 1 calc R . .
C55 C 0.6385(3) 0.95252(16) 0.19267(14) 0.0368(6) Uani 1 1 d . . .
H55 H 0.6618 1.0085 0.2163 0.044 Uiso 1 1 calc R . .
C56 C 0.5963(3) 0.90485(16) 0.22943(14) 0.0359(6) Uani 1 1 d . . .
H56 H 0.5915 0.9283 0.2785 0.043 Uiso 1 1 calc R . .
C57 C 0.5605(3) 0.82258(15) 0.19535(13) 0.0309(5) Uani 1 1 d . . .
H57 H 0.5321 0.7904 0.2213 0.037 Uiso 1 1 calc R . .
C58 C 0.4646(2) 0.65330(14) 0.12495(12) 0.0262(5) Uani 1 1 d . . .
C59 C 0.3343(3) 0.67457(15) 0.14765(13) 0.0306(5) Uani 1 1 d . . .
H59 H 0.2890 0.7144 0.1345 0.037 Uiso 1 1 calc R . .
C60 C 0.2702(3) 0.63873(16) 0.18888(13) 0.0341(6) Uani 1 1 d . . .
H60 H 0.1828 0.6549 0.2046 0.041 Uiso 1 1 calc R . .
C61 C 0.3334(3) 0.57915(16) 0.20729(13) 0.0352(6) Uani 1 1 d . . .
H61 H 0.2902 0.5548 0.2359 0.042 Uiso 1 1 calc R . .
C62 C 0.4593(3) 0.55574(16) 0.18355(13) 0.0331(6) Uani 1 1 d . . .
H62 H 0.5017 0.5140 0.1948 0.040 Uiso 1 1 calc R . .
C63 C 0.5253(3) 0.59282(15) 0.14308(12) 0.0297(5) Uani 1 1 d . . .
H63 H 0.6129 0.5765 0.1277 0.036 Uiso 1 1 calc R . .
C64 C 0.3893(3) 0.89104(17) -0.05917(15) 0.0402(7) Uani 1 1 d . . .
H64A H 0.4012 0.9374 -0.0145 0.048 Uiso 1 1 calc R . .
H64B H 0.4695 0.8952 -0.0852 0.048 Uiso 1 1 calc R . .
C65 C 0.2546(3) 0.88946(15) -0.10167(14) 0.0321(6) Uani 1 1 d . . .
C66 C 0.1404(3) 0.92960(17) -0.07347(16) 0.0416(7) Uani 1 1 d . . .
H66 H 0.1527 0.9618 -0.0249 0.050 Uiso 1 1 calc R . .
C67 C 0.0109(3) 0.92423(19) -0.11344(19) 0.0512(8) Uani 1 1 d . . .
H67 H -0.0631 0.9523 -0.0917 0.061 Uiso 1 1 calc R . .
C68 C -0.0126(3) 0.8790(2) -0.1841(2) 0.0547(9) Uani 1 1 d . . .
H68 H -0.1019 0.8754 -0.2114 0.066 Uiso 1 1 calc R . .
C69 C 0.0970(3) 0.83869(18) -0.21442(16) 0.0453(7) Uani 1 1 d . . .
H69 H 0.0831 0.8073 -0.2632 0.054 Uiso 1 1 calc R . .
C70 C 0.2269(3) 0.84373(17) -0.17430(14) 0.0382(6) Uani 1 1 d . . .
H70 H 0.3000 0.8153 -0.1966 0.046 Uiso 1 1 calc R . .
C71 C 0.5537(3) 0.66642(16) -0.15330(14) 0.0368(6) Uani 1 1 d . . .
H71A H 0.4889 0.6673 -0.1945 0.044 Uiso 1 1 calc R . .
H71B H 0.5175 0.6222 -0.1387 0.044 Uiso 1 1 calc R . .
C72 C 0.7027(3) 0.65519(19) -0.17180(16) 0.0455(7) Uani 1 1 d . . .
H72A H 0.7399 0.6100 -0.1601 0.055 Uiso 1 1 calc R . .
H72B H 0.7048 0.6451 -0.2226 0.055 Uiso 1 1 calc R . .
C73 C 0.7851(4) 0.7314(2) -0.1282(3) 0.1013(19) Uani 1 1 d . . .
H73A H 0.8541 0.7224 -0.0923 0.122 Uiso 1 1 calc R . .
H73B H 0.8387 0.7525 -0.1583 0.122 Uiso 1 1 calc R . .
C74 C 0.6942(3) 0.7875(2) -0.09461(17) 0.0560(9) Uani 1 1 d . . .
H74A H 0.6773 0.8253 -0.1200 0.067 Uiso 1 1 calc R . .
H74B H 0.7364 0.8184 -0.0454 0.067 Uiso 1 1 calc R . .
C75 C 0.0826(3) 0.79275(16) 0.01057(14) 0.0334(6) Uani 1 1 d . . .
H75A H 0.0564 0.7370 0.0073 0.040 Uiso 1 1 calc R . .
H75B H 0.0603 0.7965 -0.0368 0.040 Uiso 1 1 calc R . .
C76 C 0.0024(3) 0.85010(17) 0.06273(14) 0.0368(6) Uani 1 1 d . . .
H76A H -0.0828 0.8219 0.0709 0.044 Uiso 1 1 calc R . .
H76B H -0.0268 0.8936 0.0460 0.044 Uiso 1 1 calc R . .
C77 C 0.1099(3) 0.88250(17) 0.12909(14) 0.0378(6) Uani 1 1 d . . .
H77A H 0.0906 0.9363 0.1595 0.045 Uiso 1 1 calc R . .
H77B H 0.1105 0.8461 0.1565 0.045 Uiso 1 1 calc R . .
C78 C 0.2477(3) 0.88599(16) 0.09955(13) 0.0349(6) Uani 1 1 d . . .
H78A H 0.2620 0.9354 0.0882 0.042 Uiso 1 1 calc R . .
H78B H 0.3291 0.8845 0.1336 0.042 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.070(2) . ?
Mg1 C25 2.185(3) . ?
Mg1 N2 2.200(2) . ?
Mg1 O1 2.2040(19) . ?
Mg1 O2 2.225(2) . ?
Mg1 C4 2.863(3) . ?
Mg2 N3 2.080(2) . ?
Mg2 O4 2.1538(19) . ?
Mg2 O3 2.202(2) . ?
Mg2 C64 2.212(3) . ?
Mg2 N4 2.245(2) . ?
O1 C35 1.453(3) . ?
O1 C32 1.458(3) . ?
O2 C36 1.443(3) . ?
O2 C39 1.448(3) . ?
O3 C71 1.443(3) . ?
O3 C74 1.445(3) . ?
O4 C78 1.444(3) . ?
O4 C75 1.452(3) . ?
N1 C1 1.353(3) . ?
N1 C4 1.385(3) . ?
N2 C5 1.303(3) . ?
N2 C6 1.494(3) . ?
N3 C40 1.351(3) . ?
N3 C43 1.386(3) . ?
N4 C44 1.301(3) . ?
N4 C45 1.490(3) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C5 H5 0.9500 . ?
C6 C13 1.541(3) . ?
C6 C7 1.541(3) . ?
C6 C19 1.549(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.385(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.464(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.406(4) . ?
C26 C31 1.418(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.511(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.468(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.481(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.510(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.401(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.424(3) . ?
C44 H44 0.9500 . ?
C45 C58 1.534(3) . ?
C45 C46 1.546(3) . ?
C45 C52 1.554(3) . ?
C46 C47 1.388(3) . ?
C46 C51 1.390(3) . ?
C47 C48 1.395(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.395(3) . ?
C52 C57 1.396(3) . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.390(3) . ?
C58 C59 1.399(3) . ?
C59 C60 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.461(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.405(4) . ?
C65 C70 1.410(4) . ?
C66 C67 1.381(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.515(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.469(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.409(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.512(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.519(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.509(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?

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
_geom_angle_publ_flag
N1 Mg1 C25 123.72(10) . . ?
N1 Mg1 N2 80.98(8) . . ?
C25 Mg1 N2 155.19(10) . . ?
N1 Mg1 O1 89.79(8) . . ?
C25 Mg1 O1 92.51(10) . . ?
N2 Mg1 O1 84.74(7) . . ?
N1 Mg1 O2 92.71(8) . . ?
C25 Mg1 O2 91.13(10) . . ?
N2 Mg1 O2 89.68(7) . . ?
O1 Mg1 O2 173.46(7) . . ?
N1 Mg1 C4 26.98(7) . . ?
C25 Mg1 C4 150.34(10) . . ?
N2 Mg1 C4 54.12(7) . . ?
O1 Mg1 C4 85.21(7) . . ?
O2 Mg1 C4 94.29(7) . . ?
N3 Mg2 O4 92.57(8) . . ?
N3 Mg2 O3 94.31(8) . . ?
O4 Mg2 O3 169.55(8) . . ?
N3 Mg2 C64 120.93(10) . . ?
O4 Mg2 C64 92.84(10) . . ?
O3 Mg2 C64 90.36(10) . . ?
N3 Mg2 N4 80.08(8) . . ?
O4 Mg2 N4 85.87(7) . . ?
O3 Mg2 N4 87.58(8) . . ?
C64 Mg2 N4 158.99(10) . . ?
C35 O1 C32 109.22(18) . . ?
C35 O1 Mg1 120.52(15) . . ?
C32 O1 Mg1 116.31(14) . . ?
C36 O2 C39 108.1(2) . . ?
C36 O2 Mg1 130.92(17) . . ?
C39 O2 Mg1 120.81(15) . . ?
C71 O3 C74 107.9(2) . . ?
C71 O3 Mg2 120.98(15) . . ?
C74 O3 Mg2 130.42(17) . . ?
C78 O4 C75 108.87(18) . . ?
C78 O4 Mg2 127.95(15) . . ?
C75 O4 Mg2 118.06(14) . . ?
C1 N1 C4 105.8(2) . . ?
C1 N1 Mg1 143.14(18) . . ?
C4 N1 Mg1 110.34(15) . . ?
C5 N2 C6 120.02(19) . . ?
C5 N2 Mg1 108.06(15) . . ?
C6 N2 Mg1 131.19(14) . . ?
C40 N3 C43 105.7(2) . . ?
C40 N3 Mg2 143.12(18) . . ?
C43 N3 Mg2 110.90(15) . . ?
C44 N4 C45 118.5(2) . . ?
C44 N4 Mg2 108.01(15) . . ?
C45 N4 Mg2 133.28(15) . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C1 C2 C3 106.8(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 105.9(2) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
N1 C4 C3 110.4(2) . . ?
N1 C4 C5 119.0(2) . . ?
C3 C4 C5 130.4(2) . . ?
N1 C4 Mg1 42.69(11) . . ?
C3 C4 Mg1 152.38(17) . . ?
C5 C4 Mg1 76.42(13) . . ?
N2 C5 C4 121.2(2) . . ?
N2 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C13 110.99(18) . . ?
N2 C6 C7 110.79(18) . . ?
C13 C6 C7 110.48(18) . . ?
N2 C6 C19 105.18(17) . . ?
C13 C6 C19 107.00(18) . . ?
C7 C6 C19 112.24(18) . . ?
C8 C7 C12 118.0(2) . . ?
C8 C7 C6 122.6(2) . . ?
C12 C7 C6 119.4(2) . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 C6 122.9(2) . . ?
C14 C13 C6 119.2(2) . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.0(2) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 C6 124.3(2) . . ?
C24 C19 C6 117.2(2) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 121.7(2) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 Mg1 104.34(17) . . ?
C26 C25 H25A 110.9 . . ?
Mg1 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
Mg1 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C31 114.9(3) . . ?
C27 C26 C25 123.0(3) . . ?
C31 C26 C25 122.0(3) . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
O1 C32 C33 106.3(2) . . ?
O1 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O1 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 103.2(2) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C35 C34 C33 102.5(2) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
O1 C35 C34 105.9(2) . . ?
O1 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O2 C36 C37 107.7(3) . . ?
O2 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O2 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 C38 104.8(3) . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 103.2(3) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
O2 C39 C38 105.9(2) . . ?
O2 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
O2 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
N3 C40 C41 111.2(2) . . ?
N3 C40 H40 124.4 . . ?
C41 C40 H40 124.4 . . ?
C42 C41 C40 106.5(2) . . ?
C42 C41 H41 126.8 . . ?
C40 C41 H41 126.8 . . ?
C41 C42 C43 106.3(2) . . ?
C41 C42 H42 126.8 . . ?
C43 C42 H42 126.8 . . ?
N3 C43 C42 110.3(2) . . ?
N3 C43 C44 119.8(2) . . ?
C42 C43 C44 129.8(2) . . ?
N4 C44 C43 121.1(2) . . ?
N4 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
N4 C45 C58 111.60(18) . . ?
N4 C45 C46 110.49(18) . . ?
C58 C45 C46 110.70(19) . . ?
N4 C45 C52 105.62(18) . . ?
C58 C45 C52 111.17(19) . . ?
C46 C45 C52 107.06(18) . . ?
C47 C46 C51 117.9(2) . . ?
C47 C46 C45 122.1(2) . . ?
C51 C46 C45 119.9(2) . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.1(2) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
C53 C52 C57 118.1(2) . . ?
C53 C52 C45 117.9(2) . . ?
C57 C52 C45 123.9(2) . . ?
C54 C53 C52 121.8(2) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 119.5(2) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.8(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 120.1(2) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C63 C58 C59 117.7(2) . . ?
C63 C58 C45 123.1(2) . . ?
C59 C58 C45 119.2(2) . . ?
C60 C59 C58 121.3(2) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.1(2) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.3(2) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 120.6(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C58 C63 C62 120.9(2) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 Mg2 106.58(17) . . ?
C65 C64 H64A 110.4 . . ?
Mg2 C64 H64A 110.4 . . ?
C65 C64 H64B 110.4 . . ?
Mg2 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C66 C65 C70 114.6(3) . . ?
C66 C65 C64 123.3(3) . . ?
C70 C65 C64 122.1(2) . . ?
C67 C66 C65 122.8(3) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 C66 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 118.3(3) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C68 C69 C70 120.7(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C65 122.6(3) . . ?
C69 C70 H70 118.7 . . ?
C65 C70 H70 118.7 . . ?
O3 C71 C72 106.4(2) . . ?
O3 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O3 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C73 C72 C71 104.0(2) . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72A 111.0 . . ?
C73 C72 H72B 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 110.3(3) . . ?
C74 C73 H73A 109.6 . . ?
C72 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
C72 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 O3 106.3(3) . . ?
C73 C74 H74A 110.5 . . ?
O3 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
O3 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
O4 C75 C76 106.7(2) . . ?
O4 C75 H75A 110.4 . . ?
C76 C75 H75A 110.4 . . ?
O4 C75 H75B 110.4 . . ?
C76 C75 H75B 110.4 . . ?
H75A C75 H75B 108.6 . . ?
C75 C76 C77 103.1(2) . . ?
C75 C76 H76A 111.1 . . ?
C77 C76 H76A 111.1 . . ?
C75 C76 H76B 111.1 . . ?
C77 C76 H76B 111.1 . . ?
H76A C76 H76B 109.1 . . ?
C78 C77 C76 102.2(2) . . ?
C78 C77 H77A 111.3 . . ?
C76 C77 H77A 111.3 . . ?
C78 C77 H77B 111.3 . . ?
C76 C77 H77B 111.3 . . ?
H77A C77 H77B 109.2 . . ?
O4 C78 C77 104.5(2) . . ?
O4 C78 H78A 110.9 . . ?
C77 C78 H78A 110.9 . . ?
O4 C78 H78B 110.9 . . ?
C77 C78 H78B 110.9 . . ?
H78A C78 H78B 108.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mg1 O1 C35 179.25(17) . . . . ?
C25 Mg1 O1 C35 55.50(18) . . . . ?
N2 Mg1 O1 C35 -99.79(17) . . . . ?
O2 Mg1 O1 C35 -68.3(7) . . . . ?
C4 Mg1 O1 C35 -154.14(17) . . . . ?
N1 Mg1 O1 C32 43.38(16) . . . . ?
C25 Mg1 O1 C32 -80.37(17) . . . . ?
N2 Mg1 O1 C32 124.34(16) . . . . ?
O2 Mg1 O1 C32 155.9(6) . . . . ?
C4 Mg1 O1 C32 69.99(16) . . . . ?
N1 Mg1 O2 C36 -169.9(3) . . . . ?
C25 Mg1 O2 C36 -46.0(3) . . . . ?
N2 Mg1 O2 C36 109.2(3) . . . . ?
O1 Mg1 O2 C36 77.8(7) . . . . ?
C4 Mg1 O2 C36 163.1(3) . . . . ?
N1 Mg1 O2 C39 5.3(2) . . . . ?
C25 Mg1 O2 C39 129.2(2) . . . . ?
N2 Mg1 O2 C39 -75.62(19) . . . . ?
O1 Mg1 O2 C39 -107.0(7) . . . . ?
C4 Mg1 O2 C39 -21.64(19) . . . . ?
N3 Mg2 O3 C71 -4.4(2) . . . . ?
O4 Mg2 O3 C71 126.6(4) . . . . ?
C64 Mg2 O3 C71 -125.5(2) . . . . ?
N4 Mg2 O3 C71 75.43(19) . . . . ?
N3 Mg2 O3 C74 165.1(3) . . . . ?
O4 Mg2 O3 C74 -63.8(5) . . . . ?
C64 Mg2 O3 C74 44.1(3) . . . . ?
N4 Mg2 O3 C74 -115.0(3) . . . . ?
N3 Mg2 O4 C78 -178.48(19) . . . . ?
O3 Mg2 O4 C78 50.4(5) . . . . ?
C64 Mg2 O4 C78 -57.3(2) . . . . ?
N4 Mg2 O4 C78 101.67(19) . . . . ?
N3 Mg2 O4 C75 -26.76(17) . . . . ?
O3 Mg2 O4 C75 -157.9(4) . . . . ?
C64 Mg2 O4 C75 94.39(18) . . . . ?
N4 Mg2 O4 C75 -106.62(17) . . . . ?
C25 Mg1 N1 C1 5.0(3) . . . . ?
N2 Mg1 N1 C1 -172.6(3) . . . . ?
O1 Mg1 N1 C1 -87.9(3) . . . . ?
O2 Mg1 N1 C1 98.1(3) . . . . ?
C4 Mg1 N1 C1 -167.7(4) . . . . ?
C25 Mg1 N1 C4 172.68(16) . . . . ?
N2 Mg1 N1 C4 -4.89(15) . . . . ?
O1 Mg1 N1 C4 79.81(16) . . . . ?
O2 Mg1 N1 C4 -94.14(16) . . . . ?
N1 Mg1 N2 C5 5.45(15) . . . . ?
C25 Mg1 N2 C5 -169.7(2) . . . . ?
O1 Mg1 N2 C5 -85.18(15) . . . . ?
O2 Mg1 N2 C5 98.24(15) . . . . ?
C4 Mg1 N2 C5 2.71(13) . . . . ?
N1 Mg1 N2 C6 175.41(19) . . . . ?
C25 Mg1 N2 C6 0.2(3) . . . . ?
O1 Mg1 N2 C6 84.78(18) . . . . ?
O2 Mg1 N2 C6 -91.80(18) . . . . ?
C4 Mg1 N2 C6 172.7(2) . . . . ?
O4 Mg2 N3 C40 89.8(3) . . . . ?
O3 Mg2 N3 C40 -98.1(3) . . . . ?
C64 Mg2 N3 C40 -5.1(3) . . . . ?
N4 Mg2 N3 C40 175.1(3) . . . . ?
O4 Mg2 N3 C43 -83.16(16) . . . . ?
O3 Mg2 N3 C43 88.96(16) . . . . ?
C64 Mg2 N3 C43 -178.02(16) . . . . ?
N4 Mg2 N3 C43 2.19(15) . . . . ?
N3 Mg2 N4 C44 -3.01(15) . . . . ?
O4 Mg2 N4 C44 90.33(15) . . . . ?
O3 Mg2 N4 C44 -97.82(16) . . . . ?
C64 Mg2 N4 C44 177.5(3) . . . . ?
N3 Mg2 N4 C45 -177.5(2) . . . . ?
O4 Mg2 N4 C45 -84.16(19) . . . . ?
O3 Mg2 N4 C45 87.69(19) . . . . ?
C64 Mg2 N4 C45 3.0(4) . . . . ?
C4 N1 C1 C2 -0.4(3) . . . . ?
Mg1 N1 C1 C2 167.6(2) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 N1 C4 C3 0.1(3) . . . . ?
Mg1 N1 C4 C3 -172.26(16) . . . . ?
C1 N1 C4 C5 176.3(2) . . . . ?
Mg1 N1 C4 C5 3.9(3) . . . . ?
C1 N1 C4 Mg1 172.4(2) . . . . ?
C2 C3 C4 N1 0.2(3) . . . . ?
C2 C3 C4 C5 -175.4(2) . . . . ?
C2 C3 C4 Mg1 -11.1(4) . . . . ?
C25 Mg1 C4 N1 -12.4(3) . . . . ?
N2 Mg1 C4 N1 174.03(18) . . . . ?
O1 Mg1 C4 N1 -99.01(16) . . . . ?
O2 Mg1 C4 N1 87.54(16) . . . . ?
N1 Mg1 C4 C3 15.8(3) . . . . ?
C25 Mg1 C4 C3 3.4(5) . . . . ?
N2 Mg1 C4 C3 -170.2(4) . . . . ?
O1 Mg1 C4 C3 -83.2(4) . . . . ?
O2 Mg1 C4 C3 103.3(4) . . . . ?
N1 Mg1 C4 C5 -176.5(2) . . . . ?
C25 Mg1 C4 C5 171.2(2) . . . . ?
N2 Mg1 C4 C5 -2.42(12) . . . . ?
O1 Mg1 C4 C5 84.54(13) . . . . ?
O2 Mg1 C4 C5 -88.92(14) . . . . ?
C6 N2 C5 C4 -176.4(2) . . . . ?
Mg1 N2 C5 C4 -5.2(3) . . . . ?
N1 C4 C5 N2 1.1(3) . . . . ?
C3 C4 C5 N2 176.5(2) . . . . ?
Mg1 C4 C5 N2 3.87(19) . . . . ?
C5 N2 C6 C13 -89.8(2) . . . . ?
Mg1 N2 C6 C13 101.2(2) . . . . ?
C5 N2 C6 C7 33.3(3) . . . . ?
Mg1 N2 C6 C7 -135.66(17) . . . . ?
C5 N2 C6 C19 154.8(2) . . . . ?
Mg1 N2 C6 C19 -14.2(3) . . . . ?
N2 C6 C7 C8 -126.4(2) . . . . ?
C13 C6 C7 C8 -2.9(3) . . . . ?
C19 C6 C7 C8 116.4(2) . . . . ?
N2 C6 C7 C12 53.1(3) . . . . ?
C13 C6 C7 C12 176.5(2) . . . . ?
C19 C6 C7 C12 -64.1(3) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C8 C9 -179.5(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
C6 C7 C12 C11 179.2(2) . . . . ?
N2 C6 C13 C18 26.1(3) . . . . ?
C7 C6 C13 C18 -97.2(3) . . . . ?
C19 C6 C13 C18 140.4(2) . . . . ?
N2 C6 C13 C14 -156.4(2) . . . . ?
C7 C6 C13 C14 80.3(3) . . . . ?
C19 C6 C13 C14 -42.2(3) . . . . ?
C18 C13 C14 C15 0.4(4) . . . . ?
C6 C13 C14 C15 -177.2(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C6 C13 C18 C17 177.8(2) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
N2 C6 C19 C20 -126.5(2) . . . . ?
C13 C6 C19 C20 115.4(2) . . . . ?
C7 C6 C19 C20 -6.0(3) . . . . ?
N2 C6 C19 C24 56.1(2) . . . . ?
C13 C6 C19 C24 -62.0(2) . . . . ?
C7 C6 C19 C24 176.61(19) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C6 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
C6 C19 C24 C23 179.2(2) . . . . ?
N1 Mg1 C25 C26 4.6(2) . . . . ?
N2 Mg1 C25 C26 178.89(19) . . . . ?
O1 Mg1 C25 C26 96.02(19) . . . . ?
O2 Mg1 C25 C26 -89.41(19) . . . . ?
C4 Mg1 C25 C26 11.3(3) . . . . ?
Mg1 C25 C26 C27 -102.0(3) . . . . ?
Mg1 C25 C26 C31 74.0(3) . . . . ?
C31 C26 C27 C28 -3.6(4) . . . . ?
C25 C26 C27 C28 172.7(3) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C26 -1.0(4) . . . . ?
C27 C26 C31 C30 3.2(4) . . . . ?
C25 C26 C31 C30 -173.1(3) . . . . ?
C35 O1 C32 C33 6.1(3) . . . . ?
Mg1 O1 C32 C33 146.69(17) . . . . ?
O1 C32 C33 C34 -25.9(3) . . . . ?
C32 C33 C34 C35 35.1(3) . . . . ?
C32 O1 C35 C34 16.6(3) . . . . ?
Mg1 O1 C35 C34 -122.00(19) . . . . ?
C33 C34 C35 O1 -32.1(3) . . . . ?
C39 O2 C36 C37 -6.6(4) . . . . ?
Mg1 O2 C36 C37 169.0(3) . . . . ?
O2 C36 C37 C38 24.5(5) . . . . ?
C36 C37 C38 C39 -31.8(4) . . . . ?
C36 O2 C39 C38 -13.5(3) . . . . ?
Mg1 O2 C39 C38 170.26(19) . . . . ?
C37 C38 C39 O2 28.1(4) . . . . ?
C43 N3 C40 C41 0.1(3) . . . . ?
Mg2 N3 C40 C41 -173.1(2) . . . . ?
N3 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C40 N3 C43 C42 0.3(3) . . . . ?
Mg2 N3 C43 C42 175.86(16) . . . . ?
C40 N3 C43 C44 -176.8(2) . . . . ?
Mg2 N3 C43 C44 -1.2(3) . . . . ?
C41 C42 C43 N3 -0.5(3) . . . . ?
C41 C42 C43 C44 176.2(2) . . . . ?
C45 N4 C44 C43 178.8(2) . . . . ?
Mg2 N4 C44 C43 3.4(3) . . . . ?
N3 C43 C44 N4 -1.7(3) . . . . ?
C42 C43 C44 N4 -178.2(2) . . . . ?
C44 N4 C45 C58 -35.9(3) . . . . ?
Mg2 N4 C45 C58 138.17(17) . . . . ?
C44 N4 C45 C46 87.8(2) . . . . ?
Mg2 N4 C45 C46 -98.2(2) . . . . ?
C44 N4 C45 C52 -156.8(2) . . . . ?
Mg2 N4 C45 C52 17.2(3) . . . . ?
N4 C45 C46 C47 -29.7(3) . . . . ?
C58 C45 C46 C47 94.4(3) . . . . ?
C52 C45 C46 C47 -144.3(2) . . . . ?
N4 C45 C46 C51 153.4(2) . . . . ?
C58 C45 C46 C51 -82.4(3) . . . . ?
C52 C45 C46 C51 38.9(3) . . . . ?
C51 C46 C47 C48 -1.3(4) . . . . ?
C45 C46 C47 C48 -178.2(2) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C49 C50 C51 C46 -0.3(4) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
C45 C46 C51 C50 178.1(2) . . . . ?
N4 C45 C52 C53 -50.8(3) . . . . ?
C58 C45 C52 C53 -172.0(2) . . . . ?
C46 C45 C52 C53 67.0(3) . . . . ?
N4 C45 C52 C57 132.6(2) . . . . ?
C58 C45 C52 C57 11.4(3) . . . . ?
C46 C45 C52 C57 -109.6(2) . . . . ?
C57 C52 C53 C54 -2.1(3) . . . . ?
C45 C52 C53 C54 -178.9(2) . . . . ?
C52 C53 C54 C55 1.3(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C57 -0.5(4) . . . . ?
C53 C52 C57 C56 1.6(3) . . . . ?
C45 C52 C57 C56 178.2(2) . . . . ?
C55 C56 C57 C52 -0.3(4) . . . . ?
N4 C45 C58 C63 123.3(2) . . . . ?
C46 C45 C58 C63 -0.2(3) . . . . ?
C52 C45 C58 C63 -119.1(2) . . . . ?
N4 C45 C58 C59 -56.1(3) . . . . ?
C46 C45 C58 C59 -179.6(2) . . . . ?
C52 C45 C58 C59 61.6(3) . . . . ?
C63 C58 C59 C60 2.2(4) . . . . ?
C45 C58 C59 C60 -178.4(2) . . . . ?
C58 C59 C60 C61 -1.4(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C60 C61 C62 C63 1.8(4) . . . . ?
C59 C58 C63 C62 -1.1(4) . . . . ?
C45 C58 C63 C62 179.6(2) . . . . ?
C61 C62 C63 C58 -0.9(4) . . . . ?
N3 Mg2 C64 C65 21.9(2) . . . . ?
O4 Mg2 C64 C65 -72.79(19) . . . . ?
O3 Mg2 C64 C65 117.17(19) . . . . ?
N4 Mg2 C64 C65 -158.7(2) . . . . ?
Mg2 C64 C65 C66 99.6(3) . . . . ?
Mg2 C64 C65 C70 -77.1(3) . . . . ?
C70 C65 C66 C67 0.5(4) . . . . ?
C64 C65 C66 C67 -176.5(3) . . . . ?
C65 C66 C67 C68 -0.4(4) . . . . ?
C66 C67 C68 C69 0.0(5) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C68 C69 C70 C65 -0.2(4) . . . . ?
C66 C65 C70 C69 -0.2(4) . . . . ?
C64 C65 C70 C69 176.8(3) . . . . ?
C74 O3 C71 C72 18.5(3) . . . . ?
Mg2 O3 C71 C72 -169.87(18) . . . . ?
O3 C71 C72 C73 -6.6(4) . . . . ?
C71 C72 C73 C74 -7.8(5) . . . . ?
C72 C73 C74 O3 19.3(5) . . . . ?
C71 O3 C74 C73 -23.5(4) . . . . ?
Mg2 O3 C74 C73 165.9(3) . . . . ?
C78 O4 C75 C76 -2.6(3) . . . . ?
Mg2 O4 C75 C76 -159.35(16) . . . . ?
O4 C75 C76 C77 -20.7(3) . . . . ?
C75 C76 C77 C78 35.1(3) . . . . ?
C75 O4 C78 C77 25.2(3) . . . . ?
Mg2 O4 C78 C77 178.94(15) . . . . ?
C76 C77 C78 O4 -37.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1418547'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H54 Mg N4 O2'
_chemical_formula_sum            'C56 H54 Mg N4 O2'
_chemical_formula_weight         839.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9208(12)
_cell_length_b                   9.9609(15)
_cell_length_c                   12.4778(12)
_cell_angle_alpha                108.752(11)
_cell_angle_beta                 92.798(9)
_cell_angle_gamma                106.729(12)
_cell_volume                     1104.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3077
_cell_measurement_theta_min      3.7889
_cell_measurement_theta_max      70.5992

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             446
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7976
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         70.59
_reflns_number_total             4126
_reflns_number_gt                3338
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.1389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4126
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.0000 0.0302(2) Uani 1 2 d S . .
O1 O 0.34534(12) 0.59288(13) -0.04687(10) 0.0308(3) Uani 1 1 d . . .
N2 N 0.36909(14) 0.24696(14) -0.15296(11) 0.0262(3) Uani 1 1 d . . .
C6 C 0.38645(17) 0.15955(17) -0.27150(13) 0.0270(3) Uani 1 1 d . . .
C13 C 0.53008(17) 0.13229(17) -0.25480(14) 0.0283(4) Uani 1 1 d . . .
C24 C 0.34269(18) 0.37809(18) -0.31490(14) 0.0310(4) Uani 1 1 d . . .
H24 H 0.3282 0.4165 -0.2395 0.037 Uiso 1 1 calc R . .
C1 C 0.30871(17) 0.41819(18) 0.18498(14) 0.0278(3) Uani 1 1 d . . .
H1 H 0.3517 0.5054 0.2476 0.033 Uiso 1 1 calc R . .
C3 C 0.16109(18) 0.19551(19) 0.07826(15) 0.0323(4) Uani 1 1 d . . .
H3 H 0.0876 0.1046 0.0521 0.039 Uiso 1 1 calc R . .
C21 C 0.38349(19) 0.26638(19) -0.53998(15) 0.0343(4) Uani 1 1 d . . .
H21 H 0.3974 0.2283 -0.6155 0.041 Uiso 1 1 calc R . .
C15 C 0.6675(2) 0.0165(2) -0.16866(15) 0.0364(4) Uani 1 1 d . . .
H15 H 0.6725 -0.0424 -0.1249 0.044 Uiso 1 1 calc R . .
C27 C 0.2289(2) 0.7276(2) -0.12529(17) 0.0404(4) Uani 1 1 d . . .
H27A H 0.2163 0.8146 -0.0688 0.048 Uiso 1 1 calc R . .
H27B H 0.2195 0.7366 -0.2002 0.048 Uiso 1 1 calc R . .
C23 C 0.32546(19) 0.45070(19) -0.39006(15) 0.0344(4) Uani 1 1 d . . .
H23 H 0.3000 0.5372 -0.3645 0.041 Uiso 1 1 calc R . .
C12 C 0.28890(19) -0.12597(18) -0.38416(14) 0.0305(4) Uani 1 1 d . . .
H12 H 0.3810 -0.1305 -0.3756 0.037 Uiso 1 1 calc R . .
C18 C 0.64904(18) 0.18826(19) -0.30105(15) 0.0327(4) Uani 1 1 d . . .
H18 H 0.6440 0.2457 -0.3460 0.039 Uiso 1 1 calc R . .
C5 C 0.27901(17) 0.17963(18) -0.10023(14) 0.0280(3) Uani 1 1 d . . .
H5 H 0.2218 0.0814 -0.1397 0.034 Uiso 1 1 calc R . .
C14 C 0.54273(19) 0.04643(19) -0.18772(14) 0.0322(4) Uani 1 1 d . . .
H14 H 0.4650 0.0085 -0.1551 0.039 Uiso 1 1 calc R . .
C8 C 0.12427(18) 0.01142(19) -0.34845(15) 0.0328(4) Uani 1 1 d . . .
H8 H 0.1055 0.1010 -0.3164 0.039 Uiso 1 1 calc R . .
C17 C 0.7759(2) 0.1598(2) -0.28122(16) 0.0388(4) Uani 1 1 d . . .
H17 H 0.8544 0.1985 -0.3128 0.047 Uiso 1 1 calc R . .
C19 C 0.38112(17) 0.24929(18) -0.35017(14) 0.0276(3) Uani 1 1 d . . .
C22 C 0.34584(18) 0.39549(19) -0.50301(15) 0.0335(4) Uani 1 1 d . . .
H22 H 0.3344 0.4445 -0.5532 0.040 Uiso 1 1 calc R . .
C11 C 0.1775(2) -0.25475(19) -0.44849(15) 0.0357(4) Uani 1 1 d . . .
H11 H 0.1964 -0.3438 -0.4832 0.043 Uiso 1 1 calc R . .
C16 C 0.7854(2) 0.0746(2) -0.21498(16) 0.0397(4) Uani 1 1 d . . .
H16 H 0.8702 0.0562 -0.2014 0.048 Uiso 1 1 calc R . .
C26 C 0.1217(2) 0.5838(2) -0.12449(19) 0.0460(5) Uani 1 1 d . . .
H26A H 0.0323 0.5987 -0.1053 0.055 Uiso 1 1 calc R . .
H26B H 0.1039 0.5038 -0.1980 0.055 Uiso 1 1 calc R . .
C9 C 0.0131(2) -0.1170(2) -0.41091(16) 0.0376(4) Uani 1 1 d . . .
H9 H -0.0793 -0.1134 -0.4192 0.045 Uiso 1 1 calc R . .
C10 C 0.0400(2) -0.2513(2) -0.46111(16) 0.0389(4) Uani 1 1 d . . .
H10 H -0.0342 -0.3379 -0.5028 0.047 Uiso 1 1 calc R . .
C20 C 0.40045(18) 0.19379(19) -0.46499(15) 0.0316(4) Uani 1 1 d . . .
H20 H 0.4251 0.1068 -0.4911 0.038 Uiso 1 1 calc R . .
C4 C 0.26365(17) 0.24960(18) 0.01584(14) 0.0267(3) Uani 1 1 d . . .
C2 C 0.19063(19) 0.30426(19) 0.18695(15) 0.0327(4) Uani 1 1 d . . .
H2 H 0.1414 0.3011 0.2481 0.039 Uiso 1 1 calc R . .
N1 N 0.35454(14) 0.38960(15) 0.08309(11) 0.0275(3) Uani 1 1 d . . .
C7 C 0.26409(17) 0.00897(18) -0.33272(13) 0.0273(3) Uani 1 1 d . . .
C28 C 0.3728(2) 0.71127(19) -0.09528(15) 0.0331(4) Uani 1 1 d . . .
H28A H 0.4169 0.6851 -0.1634 0.040 Uiso 1 1 calc R . .
H28B H 0.4360 0.8044 -0.0401 0.040 Uiso 1 1 calc R . .
C25 C 0.1962(2) 0.5509(2) -0.03227(18) 0.0401(4) Uani 1 1 d . . .
H25A H 0.1839 0.6097 0.0432 0.048 Uiso 1 1 calc R . .
H25B H 0.1595 0.4456 -0.0422 0.048 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0814(14) 2_665 ?
Mg1 N1 2.0814(14) . ?
Mg1 O1 2.1517(12) 2_665 ?
Mg1 O1 2.1517(12) . ?
Mg1 N2 2.5422(14) 2_665 ?
Mg1 N2 2.5422(14) . ?
O1 C25 1.455(2) . ?
O1 C28 1.456(2) . ?
N2 C5 1.295(2) . ?
N2 C6 1.5029(19) . ?
C6 C19 1.534(2) . ?
C6 C13 1.542(2) . ?
C6 C7 1.559(2) . ?
C13 C18 1.390(2) . ?
C13 C14 1.400(2) . ?
C24 C19 1.386(2) . ?
C24 C23 1.387(2) . ?
C24 H24 0.9300 . ?
C1 N1 1.342(2) . ?
C1 C2 1.384(2) . ?
C1 H1 0.9300 . ?
C3 C2 1.390(2) . ?
C3 C4 1.401(2) . ?
C3 H3 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C20 1.384(2) . ?
C21 H21 0.9300 . ?
C15 C14 1.381(2) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C27 C26 1.521(3) . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 C22 1.387(2) . ?
C23 H23 0.9300 . ?
C12 C7 1.389(2) . ?
C12 C11 1.395(2) . ?
C12 H12 0.9300 . ?
C18 C17 1.394(2) . ?
C18 H18 0.9300 . ?
C5 C4 1.428(2) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C8 C9 1.387(2) . ?
C8 C7 1.400(2) . ?
C8 H8 0.9300 . ?
C17 C16 1.379(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.405(2) . ?
C22 H22 0.9300 . ?
C11 C10 1.377(3) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C26 C25 1.508(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C4 N1 1.383(2) . ?
C2 H2 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
_geom_angle_publ_flag
N1 Mg1 N1 180.0 2_665 . ?
N1 Mg1 O1 89.87(5) 2_665 2_665 ?
N1 Mg1 O1 90.13(5) . 2_665 ?
N1 Mg1 O1 90.13(5) 2_665 . ?
N1 Mg1 O1 89.87(5) . . ?
O1 Mg1 O1 180.0 2_665 . ?
N1 Mg1 N2 75.72(5) 2_665 2_665 ?
N1 Mg1 N2 104.28(5) . 2_665 ?
O1 Mg1 N2 90.80(4) 2_665 2_665 ?
O1 Mg1 N2 89.20(4) . 2_665 ?
N1 Mg1 N2 104.28(5) 2_665 . ?
N1 Mg1 N2 75.72(5) . . ?
O1 Mg1 N2 89.20(4) 2_665 . ?
O1 Mg1 N2 90.80(4) . . ?
N2 Mg1 N2 180.0 2_665 . ?
C25 O1 C28 108.35(13) . . ?
C25 O1 Mg1 125.68(10) . . ?
C28 O1 Mg1 125.95(10) . . ?
C5 N2 C6 118.83(13) . . ?
C5 N2 Mg1 103.64(10) . . ?
C6 N2 Mg1 136.75(10) . . ?
N2 C6 C19 109.30(13) . . ?
N2 C6 C13 104.35(12) . . ?
C19 C6 C13 114.22(13) . . ?
N2 C6 C7 114.95(13) . . ?
C19 C6 C7 103.32(12) . . ?
C13 C6 C7 111.01(13) . . ?
C18 C13 C14 117.38(16) . . ?
C18 C13 C6 124.51(16) . . ?
C14 C13 C6 118.11(15) . . ?
C19 C24 C23 121.13(16) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N1 C1 C2 112.90(15) . . ?
N1 C1 H1 123.6 . . ?
C2 C1 H1 123.6 . . ?
C2 C3 C4 106.61(15) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C22 C21 C20 120.31(16) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C14 C15 C16 119.83(18) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C26 C27 C28 103.73(15) . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C22 C23 C24 120.62(16) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C7 C12 C11 120.87(17) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C18 C17 121.17(17) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N2 C5 C4 122.88(15) . . ?
N2 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C15 C14 C13 121.80(17) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C9 C8 C7 121.36(16) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C16 C17 C18 120.30(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C24 C19 C20 117.75(16) . . ?
C24 C19 C6 121.61(14) . . ?
C20 C19 C6 120.29(15) . . ?
C21 C22 C23 119.06(16) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C10 C11 C12 120.63(17) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C17 C16 C15 119.51(17) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C25 C26 C27 102.34(16) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C8 C9 C10 119.94(17) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.36(16) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C21 C20 C19 121.13(16) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N1 C4 C3 110.02(14) . . ?
N1 C4 C5 121.61(14) . . ?
C3 C4 C5 128.36(15) . . ?
C1 C2 C3 105.52(15) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
C1 N1 C4 104.94(13) . . ?
C1 N1 Mg1 138.80(11) . . ?
C4 N1 Mg1 115.85(10) . . ?
C12 C7 C8 117.82(15) . . ?
C12 C7 C6 122.87(15) . . ?
C8 C7 C6 118.90(14) . . ?
O1 C28 C27 106.69(14) . . ?
O1 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O1 C25 C26 104.42(15) . . ?
O1 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O1 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mg1 O1 C25 170.90(13) 2_665 . . . ?
N1 Mg1 O1 C25 -9.10(13) . . . . ?
O1 Mg1 O1 C25 138(100) 2_665 . . . ?
N2 Mg1 O1 C25 -113.39(13) 2_665 . . . ?
N2 Mg1 O1 C25 66.61(13) . . . . ?
N1 Mg1 O1 C28 -11.08(12) 2_665 . . . ?
N1 Mg1 O1 C28 168.92(12) . . . . ?
O1 Mg1 O1 C28 -44(100) 2_665 . . . ?
N2 Mg1 O1 C28 64.64(12) 2_665 . . . ?
N2 Mg1 O1 C28 -115.36(12) . . . . ?
N1 Mg1 N2 C5 -179.94(10) 2_665 . . . ?
N1 Mg1 N2 C5 0.06(10) . . . . ?
O1 Mg1 N2 C5 90.40(11) 2_665 . . . ?
O1 Mg1 N2 C5 -89.60(11) . . . . ?
N2 Mg1 N2 C5 -160(100) 2_665 . . . ?
N1 Mg1 N2 C6 10.90(15) 2_665 . . . ?
N1 Mg1 N2 C6 -169.10(15) . . . . ?
O1 Mg1 N2 C6 -78.76(14) 2_665 . . . ?
O1 Mg1 N2 C6 101.24(14) . . . . ?
N2 Mg1 N2 C6 31(100) 2_665 . . . ?
C5 N2 C6 C19 132.23(15) . . . . ?
Mg1 N2 C6 C19 -59.82(18) . . . . ?
C5 N2 C6 C13 -105.20(16) . . . . ?
Mg1 N2 C6 C13 62.75(18) . . . . ?
C5 N2 C6 C7 16.6(2) . . . . ?
Mg1 N2 C6 C7 -175.42(10) . . . . ?
N2 C6 C13 C18 -116.35(16) . . . . ?
C19 C6 C13 C18 2.9(2) . . . . ?
C7 C6 C13 C18 119.27(17) . . . . ?
N2 C6 C13 C14 63.08(17) . . . . ?
C19 C6 C13 C14 -177.63(14) . . . . ?
C7 C6 C13 C14 -61.30(18) . . . . ?
C19 C24 C23 C22 0.3(3) . . . . ?
C14 C13 C18 C17 0.0(2) . . . . ?
C6 C13 C18 C17 179.41(15) . . . . ?
C6 N2 C5 C4 174.64(14) . . . . ?
Mg1 N2 C5 C4 3.10(18) . . . . ?
C16 C15 C14 C13 1.2(3) . . . . ?
C18 C13 C14 C15 -0.7(2) . . . . ?
C6 C13 C14 C15 179.88(14) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C23 C24 C19 C20 -0.7(2) . . . . ?
C23 C24 C19 C6 -173.99(15) . . . . ?
N2 C6 C19 C24 -9.3(2) . . . . ?
C13 C6 C19 C24 -125.80(16) . . . . ?
C7 C6 C19 C24 113.50(16) . . . . ?
N2 C6 C19 C20 177.54(14) . . . . ?
C13 C6 C19 C20 61.09(19) . . . . ?
C7 C6 C19 C20 -59.62(18) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C7 C12 C11 C10 -0.9(3) . . . . ?
C18 C17 C16 C15 0.4(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C28 C27 C26 C25 33.04(19) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C6 C19 C20 C21 174.19(15) . . . . ?
C2 C3 C4 N1 -0.65(19) . . . . ?
C2 C3 C4 C5 -179.83(16) . . . . ?
N2 C5 C4 N1 -6.5(3) . . . . ?
N2 C5 C4 C3 172.56(17) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
C4 C3 C2 C1 0.08(19) . . . . ?
C2 C1 N1 C4 -0.92(19) . . . . ?
C2 C1 N1 Mg1 170.91(13) . . . . ?
C3 C4 N1 C1 0.95(18) . . . . ?
C5 C4 N1 C1 -179.80(15) . . . . ?
C3 C4 N1 Mg1 -173.08(11) . . . . ?
C5 C4 N1 Mg1 6.2(2) . . . . ?
N1 Mg1 N1 C1 136(100) 2_665 . . . ?
O1 Mg1 N1 C1 96.55(17) 2_665 . . . ?
O1 Mg1 N1 C1 -83.45(17) . . . . ?
N2 Mg1 N1 C1 5.69(18) 2_665 . . . ?
N2 Mg1 N1 C1 -174.31(18) . . . . ?
N1 Mg1 N1 C4 -53(100) 2_665 . . . ?
O1 Mg1 N1 C4 -92.23(11) 2_665 . . . ?
O1 Mg1 N1 C4 87.77(11) . . . . ?
N2 Mg1 N1 C4 176.91(11) 2_665 . . . ?
N2 Mg1 N1 C4 -3.09(11) . . . . ?
C11 C12 C7 C8 -0.5(2) . . . . ?
C11 C12 C7 C6 -173.04(15) . . . . ?
C9 C8 C7 C12 1.5(3) . . . . ?
C9 C8 C7 C6 174.35(15) . . . . ?
N2 C6 C7 C12 -129.75(16) . . . . ?
C19 C6 C7 C12 111.26(17) . . . . ?
C13 C6 C7 C12 -11.6(2) . . . . ?
N2 C6 C7 C8 57.8(2) . . . . ?
C19 C6 C7 C8 -61.18(18) . . . . ?
C13 C6 C7 C8 175.95(14) . . . . ?
C25 O1 C28 C27 -7.37(18) . . . . ?
Mg1 O1 C28 C27 174.33(10) . . . . ?
C26 C27 C28 O1 -16.54(19) . . . . ?
C28 O1 C25 C26 28.67(19) . . . . ?
Mg1 O1 C25 C26 -153.02(12) . . . . ?
C27 C26 C25 O1 -38.09(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        70.59
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1418548'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H54 Ca N4 O2, 2(C4 H8 O) '
_chemical_formula_sum            'C66 H70 Ca N4 O4'
_chemical_formula_weight         999.32

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.185(18)
_cell_length_b                   13.42(2)
_cell_length_c                   18.43(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.24(2)
_cell_angle_gamma                90.00
_cell_volume                     2681(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11436
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5075
_reflns_number_gt                2370
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5075
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 1.0000 0.0000 0.0255(4) Uani 1 2 d S . .
O1 O -0.1514(3) 0.8889(2) -0.06665(15) 0.0306(8) Uani 1 1 d . . .
O2 O -0.3707(3) 0.6551(4) 0.0478(2) 0.0701(12) Uani 1 1 d . . .
N2 N 0.1186(3) 0.8513(2) 0.07077(18) 0.0239(8) Uani 1 1 d . . .
N1 N -0.0810(3) 0.9659(3) 0.10785(18) 0.0266(9) Uani 1 1 d . . .
C13 C 0.3370(4) 0.8718(3) 0.1003(2) 0.0258(10) Uani 1 1 d . . .
C8 C 0.1181(4) 0.7744(3) -0.0710(2) 0.0288(11) Uani 1 1 d . . .
H6 H 0.0440 0.7902 -0.0571 0.035 Uiso 1 1 calc R . .
C1 C -0.1670(4) 0.9947(3) 0.1442(2) 0.0252(10) Uani 1 1 d . . .
H7 H -0.2255 1.0462 0.1274 0.030 Uiso 1 1 calc R . .
C10 C 0.2192(5) 0.7271(3) -0.1662(3) 0.0355(12) Uani 1 1 d . . .
H8 H 0.2165 0.7130 -0.2171 0.043 Uiso 1 1 calc R . .
C3 C -0.0623(4) 0.8728(3) 0.2144(2) 0.0294(11) Uani 1 1 d . . .
H9 H -0.0334 0.8258 0.2533 0.035 Uiso 1 1 calc R . .
C12 C 0.3355(4) 0.7490(3) -0.0388(2) 0.0321(11) Uani 1 1 d . . .
H10 H 0.4125 0.7474 -0.0027 0.038 Uiso 1 1 calc R . .
C7 C 0.2285(4) 0.7760(3) -0.0172(2) 0.0251(10) Uani 1 1 d . . .
C19 C 0.2477(4) 0.6935(3) 0.1028(2) 0.0276(11) Uani 1 1 d . . .
C5 C 0.0831(4) 0.8387(3) 0.1323(2) 0.0259(10) Uani 1 1 d . . .
H13 H 0.1277 0.7919 0.1674 0.031 Uiso 1 1 calc R . .
C18 C 0.3871(4) 0.8751(3) 0.1778(2) 0.0320(11) Uani 1 1 d . . .
H15 H 0.3601 0.8282 0.2090 0.038 Uiso 1 1 calc R . .
C4 C -0.0161(4) 0.8887(3) 0.1514(2) 0.0239(10) Uani 1 1 d . . .
C6 C 0.2337(4) 0.7975(3) 0.0649(2) 0.0262(10) Uani 1 1 d . . .
C9 C 0.1129(4) 0.7503(3) -0.1451(2) 0.0359(12) Uani 1 1 d . . .
H18 H 0.0359 0.7498 -0.1811 0.043 Uiso 1 1 calc R . .
C11 C 0.3297(4) 0.7245(3) -0.1128(2) 0.0333(12) Uani 1 1 d . . .
H19 H 0.4028 0.7057 -0.1268 0.040 Uiso 1 1 calc R . .
C14 C 0.3761(4) 0.9440(3) 0.0573(2) 0.0290(11) Uani 1 1 d . . .
H20 H 0.3419 0.9452 0.0047 0.035 Uiso 1 1 calc R . .
C22 C 0.2718(5) 0.5019(3) 0.1673(2) 0.0395(13) Uani 1 1 d . . .
H21 H 0.2791 0.4389 0.1914 0.047 Uiso 1 1 calc R . .
C17 C 0.4753(4) 0.9453(4) 0.2099(3) 0.0371(12) Uani 1 1 d . . .
H22 H 0.5086 0.9457 0.2626 0.045 Uiso 1 1 calc R . .
C15 C 0.4644(4) 1.0148(3) 0.0895(2) 0.0328(11) Uani 1 1 d . . .
H23 H 0.4900 1.0631 0.0588 0.039 Uiso 1 1 calc R . .
C28 C -0.1907(4) 0.8884(3) -0.1475(2) 0.0348(12) Uani 1 1 d . . .
H24A H -0.1200 0.9004 -0.1698 0.042 Uiso 1 1 calc R . .
H24B H -0.2541 0.9402 -0.1656 0.042 Uiso 1 1 calc R . .
C24 C 0.1460(5) 0.6298(3) 0.0942(2) 0.0353(12) Uani 1 1 d . . .
H25 H 0.0675 0.6516 0.0658 0.042 Uiso 1 1 calc R . .
C2 C -0.1590(4) 0.9396(3) 0.2086(2) 0.0302(11) Uani 1 1 d . . .
H26 H -0.2101 0.9463 0.2426 0.036 Uiso 1 1 calc R . .
C16 C 0.5149(4) 1.0148(3) 0.1657(2) 0.0330(11) Uani 1 1 d . . .
H27 H 0.5764 1.0622 0.1876 0.040 Uiso 1 1 calc R . .
C20 C 0.3616(4) 0.6556(3) 0.1398(2) 0.0346(12) Uani 1 1 d . . .
H28 H 0.4332 0.6950 0.1428 0.042 Uiso 1 1 calc R . .
C23 C 0.1575(5) 0.5356(3) 0.1262(3) 0.0386(12) Uani 1 1 d . . .
H29 H 0.0870 0.4939 0.1200 0.046 Uiso 1 1 calc R . .
C25 C -0.2142(4) 0.8111(3) -0.0363(2) 0.0371(12) Uani 1 1 d . . .
H30A H -0.2623 0.8400 -0.0030 0.045 Uiso 1 1 calc R . .
H30B H -0.1540 0.7631 -0.0072 0.045 Uiso 1 1 calc R . .
C21 C 0.3741(5) 0.5609(4) 0.1728(2) 0.0392(13) Uani 1 1 d . . .
H31 H 0.4532 0.5376 0.1988 0.047 Uiso 1 1 calc R . .
C27 C -0.2438(5) 0.7849(4) -0.1670(3) 0.0492(15) Uani 1 1 d . . .
H32A H -0.3077 0.7854 -0.2150 0.059 Uiso 1 1 calc R . .
H32B H -0.1785 0.7368 -0.1707 0.059 Uiso 1 1 calc R . .
C26 C -0.2991(5) 0.7598(4) -0.1024(3) 0.0517(15) Uani 1 1 d . . .
H33A H -0.3001 0.6868 -0.0945 0.062 Uiso 1 1 calc R . .
H33B H -0.3844 0.7857 -0.1111 0.062 Uiso 1 1 calc R . .
C32 C -0.3002(5) 0.6767(5) 0.1224(3) 0.0686(19) Uani 1 1 d . . .
H34A H -0.3469 0.6584 0.1596 0.082 Uiso 1 1 calc R . .
H34B H -0.2793 0.7484 0.1279 0.082 Uiso 1 1 calc R . .
C31 C -0.1847(5) 0.6142(4) 0.1329(3) 0.0600(16) Uani 1 1 d . . .
H35A H -0.1126 0.6566 0.1322 0.072 Uiso 1 1 calc R . .
H35B H -0.1682 0.5779 0.1812 0.072 Uiso 1 1 calc R . .
C29 C -0.3458(6) 0.5521(5) 0.0372(3) 0.0697(18) Uani 1 1 d . . .
H36A H -0.3694 0.5343 -0.0166 0.084 Uiso 1 1 calc R . .
H36B H -0.3915 0.5087 0.0645 0.084 Uiso 1 1 calc R . .
C30 C -0.2100(6) 0.5420(5) 0.0681(3) 0.0649(17) Uani 1 1 d . . .
H37A H -0.1643 0.5608 0.0305 0.078 Uiso 1 1 calc R . .
H37B H -0.1875 0.4730 0.0853 0.078 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.361(4) . ?
Ca1 O1 2.361(4) 3_575 ?
Ca1 N1 2.423(4) 3_575 ?
Ca1 N1 2.423(4) . ?
Ca1 N2 2.567(4) 3_575 ?
Ca1 N2 2.567(4) . ?
Ca1 C4 3.210(6) 3_575 ?
Ca1 C4 3.210(6) . ?
Ca1 C5 3.222(5) 3_575 ?
Ca1 C5 3.222(5) . ?
O1 C25 1.445(5) . ?
O1 C28 1.446(5) . ?
O2 C29 1.433(7) . ?
O2 C32 1.437(6) . ?
N2 C5 1.302(5) . ?
N2 C6 1.504(5) . ?
N1 C1 1.356(5) . ?
N1 C4 1.400(5) . ?
C13 C14 1.390(6) . ?
C13 C18 1.400(6) . ?
C13 C6 1.544(6) . ?
C8 C7 1.380(6) . ?
C8 C9 1.391(6) . ?
C8 H6 0.9500 . ?
C1 C2 1.384(6) . ?
C1 H7 0.9500 . ?
C10 C9 1.374(6) . ?
C10 C11 1.378(6) . ?
C10 H8 0.9500 . ?
C3 C2 1.388(6) . ?
C3 C4 1.399(6) . ?
C3 H9 0.9500 . ?
C12 C11 1.389(6) . ?
C12 C7 1.399(6) . ?
C12 H10 0.9500 . ?
C7 C6 1.526(6) . ?
C19 C20 1.384(6) . ?
C19 C24 1.400(6) . ?
C19 C6 1.551(6) . ?
C5 C4 1.413(6) . ?
C5 H13 0.9500 . ?
C18 C17 1.387(6) . ?
C18 H15 0.9500 . ?
C9 H18 0.9500 . ?
C11 H19 0.9500 . ?
C14 C15 1.393(6) . ?
C14 H20 0.9500 . ?
C22 C21 1.375(7) . ?
C22 C23 1.392(7) . ?
C22 H21 0.9500 . ?
C17 C16 1.381(6) . ?
C17 H22 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H23 0.9500 . ?
C28 C27 1.518(6) . ?
C28 H24A 0.9900 . ?
C28 H24B 0.9900 . ?
C24 C23 1.388(6) . ?
C24 H25 0.9500 . ?
C2 H26 0.9500 . ?
C16 H27 0.9500 . ?
C20 C21 1.400(6) . ?
C20 H28 0.9500 . ?
C23 H29 0.9500 . ?
C25 C26 1.513(6) . ?
C25 H30A 0.9900 . ?
C25 H30B 0.9900 . ?
C21 H31 0.9500 . ?
C27 C26 1.510(6) . ?
C27 H32A 0.9900 . ?
C27 H32B 0.9900 . ?
C26 H33A 0.9900 . ?
C26 H33B 0.9900 . ?
C32 C31 1.511(7) . ?
C32 H34A 0.9900 . ?
C32 H34B 0.9900 . ?
C31 C30 1.511(7) . ?
C31 H35A 0.9900 . ?
C31 H35B 0.9900 . ?
C29 C30 1.491(8) . ?
C29 H36A 0.9900 . ?
C29 H36B 0.9900 . ?
C30 H37A 0.9900 . ?
C30 H37B 0.9900 . ?

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
_geom_angle_publ_flag
O1 Ca1 O1 180.00(12) . 3_575 ?
O1 Ca1 N1 93.28(14) . 3_575 ?
O1 Ca1 N1 86.72(14) 3_575 3_575 ?
O1 Ca1 N1 86.72(14) . . ?
O1 Ca1 N1 93.28(14) 3_575 . ?
N1 Ca1 N1 180.0 3_575 . ?
O1 Ca1 N2 90.68(15) . 3_575 ?
O1 Ca1 N2 89.32(15) 3_575 3_575 ?
N1 Ca1 N2 71.76(13) 3_575 3_575 ?
N1 Ca1 N2 108.24(13) . 3_575 ?
O1 Ca1 N2 89.32(15) . . ?
O1 Ca1 N2 90.68(15) 3_575 . ?
N1 Ca1 N2 108.24(13) 3_575 . ?
N1 Ca1 N2 71.76(13) . . ?
N2 Ca1 N2 180.0 3_575 . ?
O1 Ca1 C4 91.61(13) . 3_575 ?
O1 Ca1 C4 88.39(13) 3_575 3_575 ?
N1 Ca1 C4 23.95(11) 3_575 3_575 ?
N1 Ca1 C4 156.05(11) . 3_575 ?
N2 Ca1 C4 47.85(11) 3_575 3_575 ?
N2 Ca1 C4 132.15(11) . 3_575 ?
O1 Ca1 C4 88.39(13) . . ?
O1 Ca1 C4 91.61(13) 3_575 . ?
N1 Ca1 C4 156.05(11) 3_575 . ?
N1 Ca1 C4 23.95(11) . . ?
N2 Ca1 C4 132.15(11) 3_575 . ?
N2 Ca1 C4 47.85(11) . . ?
C4 Ca1 C4 180.0 3_575 . ?
O1 Ca1 C5 89.66(14) . 3_575 ?
O1 Ca1 C5 90.34(14) 3_575 3_575 ?
N1 Ca1 C5 49.34(13) 3_575 3_575 ?
N1 Ca1 C5 130.66(13) . 3_575 ?
N2 Ca1 C5 22.56(9) 3_575 3_575 ?
N2 Ca1 C5 157.44(9) . 3_575 ?
C4 Ca1 C5 25.38(10) 3_575 3_575 ?
C4 Ca1 C5 154.62(10) . 3_575 ?
O1 Ca1 C5 90.34(14) . . ?
O1 Ca1 C5 89.66(14) 3_575 . ?
N1 Ca1 C5 130.66(13) 3_575 . ?
N1 Ca1 C5 49.34(13) . . ?
N2 Ca1 C5 157.44(9) 3_575 . ?
N2 Ca1 C5 22.56(9) . . ?
C4 Ca1 C5 154.62(10) 3_575 . ?
C4 Ca1 C5 25.38(10) . . ?
C5 Ca1 C5 180.00(11) 3_575 . ?
C25 O1 C28 110.0(3) . . ?
C25 O1 Ca1 127.5(3) . . ?
C28 O1 Ca1 122.4(2) . . ?
C29 O2 C32 104.2(4) . . ?
C5 N2 C6 116.8(3) . . ?
C5 N2 Ca1 108.3(3) . . ?
C6 N2 Ca1 132.9(2) . . ?
C1 N1 C4 104.9(3) . . ?
C1 N1 Ca1 143.6(3) . . ?
C4 N1 Ca1 111.4(3) . . ?
C14 C13 C18 117.2(4) . . ?
C14 C13 C6 121.1(4) . . ?
C18 C13 C6 121.5(4) . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H6 119.2 . . ?
C9 C8 H6 119.2 . . ?
N1 C1 C2 111.6(4) . . ?
N1 C1 H7 124.2 . . ?
C2 C1 H7 124.2 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H8 120.3 . . ?
C11 C10 H8 120.3 . . ?
C2 C3 C4 106.1(4) . . ?
C2 C3 H9 126.9 . . ?
C4 C3 H9 126.9 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H10 119.9 . . ?
C7 C12 H10 119.9 . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C6 121.6(4) . . ?
C12 C7 C6 120.3(4) . . ?
C20 C19 C24 117.1(4) . . ?
C20 C19 C6 122.0(4) . . ?
C24 C19 C6 120.6(4) . . ?
N2 C5 C4 125.6(4) . . ?
N2 C5 Ca1 49.2(2) . . ?
C4 C5 Ca1 76.8(2) . . ?
N2 C5 H13 117.2 . . ?
C4 C5 H13 117.2 . . ?
Ca1 C5 H13 164.7 . . ?
C17 C18 C13 121.4(4) . . ?
C17 C18 H15 119.3 . . ?
C13 C18 H15 119.3 . . ?
C3 C4 N1 110.1(4) . . ?
C3 C4 C5 127.4(4) . . ?
N1 C4 C5 122.4(4) . . ?
C3 C4 Ca1 154.7(3) . . ?
N1 C4 Ca1 44.64(19) . . ?
C5 C4 Ca1 77.8(2) . . ?
N2 C6 C7 109.7(3) . . ?
N2 C6 C13 102.9(3) . . ?
C7 C6 C13 112.6(3) . . ?
N2 C6 C19 113.1(3) . . ?
C7 C6 C19 104.6(3) . . ?
C13 C6 C19 114.1(4) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H18 120.0 . . ?
C8 C9 H18 120.0 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H19 119.6 . . ?
C12 C11 H19 119.6 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H20 119.3 . . ?
C15 C14 H20 119.3 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H21 120.4 . . ?
C23 C22 H21 120.4 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H22 119.8 . . ?
C18 C17 H22 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H23 119.9 . . ?
C14 C15 H23 119.9 . . ?
O1 C28 C27 104.5(3) . . ?
O1 C28 H24A 110.8 . . ?
C27 C28 H24A 110.8 . . ?
O1 C28 H24B 110.8 . . ?
C27 C28 H24B 110.8 . . ?
H24A C28 H24B 108.9 . . ?
C23 C24 C19 121.3(5) . . ?
C23 C24 H25 119.3 . . ?
C19 C24 H25 119.3 . . ?
C1 C2 C3 107.2(4) . . ?
C1 C2 H26 126.4 . . ?
C3 C2 H26 126.4 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H27 120.3 . . ?
C17 C16 H27 120.3 . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 H28 119.0 . . ?
C21 C20 H28 119.0 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H29 119.9 . . ?
C22 C23 H29 119.9 . . ?
O1 C25 C26 106.6(4) . . ?
O1 C25 H30A 110.4 . . ?
C26 C25 H30A 110.4 . . ?
O1 C25 H30B 110.4 . . ?
C26 C25 H30B 110.4 . . ?
H30A C25 H30B 108.6 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H31 120.1 . . ?
C20 C21 H31 120.1 . . ?
C26 C27 C28 103.3(4) . . ?
C26 C27 H32A 111.1 . . ?
C28 C27 H32A 111.1 . . ?
C26 C27 H32B 111.1 . . ?
C28 C27 H32B 111.1 . . ?
H32A C27 H32B 109.1 . . ?
C27 C26 C25 103.6(4) . . ?
C27 C26 H33A 111.0 . . ?
C25 C26 H33A 111.0 . . ?
C27 C26 H33B 111.0 . . ?
C25 C26 H33B 111.0 . . ?
H33A C26 H33B 109.0 . . ?
O2 C32 C31 105.2(4) . . ?
O2 C32 H34A 110.7 . . ?
C31 C32 H34A 110.7 . . ?
O2 C32 H34B 110.7 . . ?
C31 C32 H34B 110.7 . . ?
H34A C32 H34B 108.8 . . ?
C30 C31 C32 105.4(5) . . ?
C30 C31 H35A 110.7 . . ?
C32 C31 H35A 110.7 . . ?
C30 C31 H35B 110.7 . . ?
C32 C31 H35B 110.7 . . ?
H35A C31 H35B 108.8 . . ?
O2 C29 C30 104.4(5) . . ?
O2 C29 H36A 110.9 . . ?
C30 C29 H36A 110.9 . . ?
O2 C29 H36B 110.9 . . ?
C30 C29 H36B 110.9 . . ?
H36A C29 H36B 108.9 . . ?
C29 C30 C31 102.6(5) . . ?
C29 C30 H37A 111.2 . . ?
C31 C30 H37A 111.2 . . ?
C29 C30 H37B 111.2 . . ?
C31 C30 H37B 111.2 . . ?
H37A C30 H37B 109.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ca1 O1 C25 -9(69) 3_575 . . . ?
N1 Ca1 O1 C25 158.1(3) 3_575 . . . ?
N1 Ca1 O1 C25 -21.9(3) . . . . ?
N2 Ca1 O1 C25 -130.1(3) 3_575 . . . ?
N2 Ca1 O1 C25 49.9(3) . . . . ?
C4 Ca1 O1 C25 -178.0(3) 3_575 . . . ?
C4 Ca1 O1 C25 2.0(3) . . . . ?
C5 Ca1 O1 C25 -152.6(3) 3_575 . . . ?
C5 Ca1 O1 C25 27.4(3) . . . . ?
O1 Ca1 O1 C28 173(69) 3_575 . . . ?
N1 Ca1 O1 C28 -19.3(3) 3_575 . . . ?
N1 Ca1 O1 C28 160.7(3) . . . . ?
N2 Ca1 O1 C28 52.4(3) 3_575 . . . ?
N2 Ca1 O1 C28 -127.6(3) . . . . ?
C4 Ca1 O1 C28 4.6(3) 3_575 . . . ?
C4 Ca1 O1 C28 -175.4(3) . . . . ?
C5 Ca1 O1 C28 29.9(3) 3_575 . . . ?
C5 Ca1 O1 C28 -150.1(3) . . . . ?
O1 Ca1 N2 C5 -92.5(3) . . . . ?
O1 Ca1 N2 C5 87.5(3) 3_575 . . . ?
N1 Ca1 N2 C5 174.3(3) 3_575 . . . ?
N1 Ca1 N2 C5 -5.7(3) . . . . ?
N2 Ca1 N2 C5 8(100) 3_575 . . . ?
C4 Ca1 N2 C5 175.9(2) 3_575 . . . ?
C4 Ca1 N2 C5 -4.1(2) . . . . ?
C5 Ca1 N2 C5 180.000(1) 3_575 . . . ?
O1 Ca1 N2 C6 104.6(3) . . . . ?
O1 Ca1 N2 C6 -75.4(3) 3_575 . . . ?
N1 Ca1 N2 C6 11.4(4) 3_575 . . . ?
N1 Ca1 N2 C6 -168.6(4) . . . . ?
N2 Ca1 N2 C6 -155(100) 3_575 . . . ?
C4 Ca1 N2 C6 13.0(4) 3_575 . . . ?
C4 Ca1 N2 C6 -167.0(4) . . . . ?
C5 Ca1 N2 C6 17.1(5) 3_575 . . . ?
C5 Ca1 N2 C6 -162.9(5) . . . . ?
O1 Ca1 N1 C1 -87.8(5) . . . . ?
O1 Ca1 N1 C1 92.2(5) 3_575 . . . ?
N1 Ca1 N1 C1 117(62) 3_575 . . . ?
N2 Ca1 N1 C1 1.8(5) 3_575 . . . ?
N2 Ca1 N1 C1 -178.2(5) . . . . ?
C4 Ca1 N1 C1 -1.3(6) 3_575 . . . ?
C4 Ca1 N1 C1 178.7(6) . . . . ?
C5 Ca1 N1 C1 -1.1(5) 3_575 . . . ?
C5 Ca1 N1 C1 178.9(5) . . . . ?
O1 Ca1 N1 C4 93.4(3) . . . . ?
O1 Ca1 N1 C4 -86.6(3) 3_575 . . . ?
N1 Ca1 N1 C4 -62(62) 3_575 . . . ?
N2 Ca1 N1 C4 -176.9(3) 3_575 . . . ?
N2 Ca1 N1 C4 3.1(3) . . . . ?
C4 Ca1 N1 C4 180.000(1) 3_575 . . . ?
C5 Ca1 N1 C4 -179.8(2) 3_575 . . . ?
C5 Ca1 N1 C4 0.2(2) . . . . ?
C4 N1 C1 C2 0.3(5) . . . . ?
Ca1 N1 C1 C2 -178.5(3) . . . . ?
C9 C8 C7 C12 -2.2(6) . . . . ?
C9 C8 C7 C6 -176.9(4) . . . . ?
C11 C12 C7 C8 1.9(6) . . . . ?
C11 C12 C7 C6 176.7(4) . . . . ?
C6 N2 C5 C4 174.5(4) . . . . ?
Ca1 N2 C5 C4 8.5(5) . . . . ?
C6 N2 C5 Ca1 166.0(4) . . . . ?
O1 Ca1 C5 N2 87.4(3) . . . . ?
O1 Ca1 C5 N2 -92.6(3) 3_575 . . . ?
N1 Ca1 C5 N2 -7.2(3) 3_575 . . . ?
N1 Ca1 C5 N2 172.8(3) . . . . ?
N2 Ca1 C5 N2 180.000(1) 3_575 . . . ?
C4 Ca1 C5 N2 -7.0(4) 3_575 . . . ?
C4 Ca1 C5 N2 173.0(4) . . . . ?
C5 Ca1 C5 N2 -138(100) 3_575 . . . ?
O1 Ca1 C5 C4 -85.5(3) . . . . ?
O1 Ca1 C5 C4 94.5(3) 3_575 . . . ?
N1 Ca1 C5 C4 179.8(2) 3_575 . . . ?
N1 Ca1 C5 C4 -0.2(2) . . . . ?
N2 Ca1 C5 C4 7.0(4) 3_575 . . . ?
N2 Ca1 C5 C4 -173.0(4) . . . . ?
C4 Ca1 C5 C4 180.000(1) 3_575 . . . ?
C5 Ca1 C5 C4 49(100) 3_575 . . . ?
C14 C13 C18 C17 -2.2(6) . . . . ?
C6 C13 C18 C17 -176.6(4) . . . . ?
C2 C3 C4 N1 1.4(5) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C2 C3 C4 Ca1 4.5(9) . . . . ?
C1 N1 C4 C3 -1.1(5) . . . . ?
Ca1 N1 C4 C3 178.1(3) . . . . ?
C1 N1 C4 C5 -179.6(4) . . . . ?
Ca1 N1 C4 C5 -0.3(5) . . . . ?
C1 N1 C4 Ca1 -179.2(4) . . . . ?
N2 C5 C4 C3 175.5(4) . . . . ?
Ca1 C5 C4 C3 -178.0(4) . . . . ?
N2 C5 C4 N1 -6.3(7) . . . . ?
Ca1 C5 C4 N1 0.2(4) . . . . ?
N2 C5 C4 Ca1 -6.6(4) . . . . ?
O1 Ca1 C4 C3 -89.6(7) . . . . ?
O1 Ca1 C4 C3 90.4(7) 3_575 . . . ?
N1 Ca1 C4 C3 175.9(6) 3_575 . . . ?
N1 Ca1 C4 C3 -4.1(6) . . . . ?
N2 Ca1 C4 C3 -0.1(7) 3_575 . . . ?
N2 Ca1 C4 C3 179.9(7) . . . . ?
C4 Ca1 C4 C3 161.0(10) 3_575 . . . ?
C5 Ca1 C4 C3 -3.8(8) 3_575 . . . ?
C5 Ca1 C4 C3 176.2(8) . . . . ?
O1 Ca1 C4 N1 -85.5(3) . . . . ?
O1 Ca1 C4 N1 94.5(3) 3_575 . . . ?
N1 Ca1 C4 N1 180.000(1) 3_575 . . . ?
N2 Ca1 C4 N1 3.9(3) 3_575 . . . ?
N2 Ca1 C4 N1 -176.1(3) . . . . ?
C4 Ca1 C4 N1 165.0(6) 3_575 . . . ?
C5 Ca1 C4 N1 0.3(4) 3_575 . . . ?
C5 Ca1 C4 N1 -179.7(4) . . . . ?
O1 Ca1 C4 C5 94.2(3) . . . . ?
O1 Ca1 C4 C5 -85.8(3) 3_575 . . . ?
N1 Ca1 C4 C5 -0.3(4) 3_575 . . . ?
N1 Ca1 C4 C5 179.7(4) . . . . ?
N2 Ca1 C4 C5 -176.4(2) 3_575 . . . ?
N2 Ca1 C4 C5 3.6(2) . . . . ?
C4 Ca1 C4 C5 -15.2(4) 3_575 . . . ?
C5 Ca1 C4 C5 180.000(1) 3_575 . . . ?
C5 N2 C6 C7 151.9(4) . . . . ?
Ca1 N2 C6 C7 -46.3(5) . . . . ?
C5 N2 C6 C13 -88.1(4) . . . . ?
Ca1 N2 C6 C13 73.7(4) . . . . ?
C5 N2 C6 C19 35.5(5) . . . . ?
Ca1 N2 C6 C19 -162.7(3) . . . . ?
C8 C7 C6 N2 -21.1(5) . . . . ?
C12 C7 C6 N2 164.4(4) . . . . ?
C8 C7 C6 C13 -135.0(4) . . . . ?
C12 C7 C6 C13 50.4(5) . . . . ?
C8 C7 C6 C19 100.6(4) . . . . ?
C12 C7 C6 C19 -74.0(5) . . . . ?
C14 C13 C6 N2 -89.1(4) . . . . ?
C18 C13 C6 N2 85.1(4) . . . . ?
C14 C13 C6 C7 29.0(5) . . . . ?
C18 C13 C6 C7 -156.8(4) . . . . ?
C14 C13 C6 C19 148.0(4) . . . . ?
C18 C13 C6 C19 -37.8(5) . . . . ?
C20 C19 C6 N2 -144.2(4) . . . . ?
C24 C19 C6 N2 42.4(5) . . . . ?
C20 C19 C6 C7 96.4(5) . . . . ?
C24 C19 C6 C7 -77.0(5) . . . . ?
C20 C19 C6 C13 -27.0(5) . . . . ?
C24 C19 C6 C13 159.6(4) . . . . ?
C11 C10 C9 C8 2.4(7) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C9 C10 C11 C12 -2.7(7) . . . . ?
C7 C12 C11 C10 0.6(7) . . . . ?
C18 C13 C14 C15 2.0(6) . . . . ?
C6 C13 C14 C15 176.5(4) . . . . ?
C13 C18 C17 C16 0.7(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C25 O1 C28 C27 -20.3(5) . . . . ?
Ca1 O1 C28 C27 157.6(3) . . . . ?
C20 C19 C24 C23 4.7(6) . . . . ?
C6 C19 C24 C23 178.4(4) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C4 C3 C2 C1 -1.2(5) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C18 C17 C16 C15 1.1(7) . . . . ?
C24 C19 C20 C21 -5.2(6) . . . . ?
C6 C19 C20 C21 -178.8(4) . . . . ?
C19 C24 C23 C22 -0.6(7) . . . . ?
C21 C22 C23 C24 -3.2(7) . . . . ?
C28 O1 C25 C26 -0.7(5) . . . . ?
Ca1 O1 C25 C26 -178.4(3) . . . . ?
C23 C22 C21 C20 2.7(7) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
O1 C28 C27 C26 33.0(5) . . . . ?
C28 C27 C26 C25 -33.1(5) . . . . ?
O1 C25 C26 C27 21.4(5) . . . . ?
C29 O2 C32 C31 34.6(6) . . . . ?
O2 C32 C31 C30 -12.4(6) . . . . ?
C32 O2 C29 C30 -43.9(6) . . . . ?
O2 C29 C30 C31 34.7(6) . . . . ?
C32 C31 C30 C29 -13.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.072
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1418549'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H54 N4 O2 Sr, C4 H8 O'
_chemical_formula_sum            'C60 H62 N4 O3 Sr'
_chemical_formula_weight         974.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5131(13)
_cell_length_b                   13.2509(13)
_cell_length_c                   18.1457(15)
_cell_angle_alpha                75.334(8)
_cell_angle_beta                 78.968(9)
_cell_angle_gamma                71.140(10)
_cell_volume                     2516.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5081
_cell_measurement_theta_min      3.5979
_cell_measurement_theta_max      71.1959

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       w/scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19225
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         71.27
_reflns_number_total             9452
_reflns_number_gt                7763
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1070P)²+12.2181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9452
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2361
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.80801(5) 0.18078(5) 0.22746(3) 0.0361(2) Uani 1 1 d . . .
O1 O 0.9645(5) 0.2628(4) 0.2621(3) 0.0565(13) Uani 1 1 d . . .
O2 O 0.9932(5) 0.0415(4) 0.1674(3) 0.0514(12) Uani 1 1 d . . .
O3 O 0.1463(19) 0.6964(16) 0.3728(12) 0.246(10) Uani 1 1 d . . .
N1 N 0.8660(5) 0.0320(4) 0.3474(3) 0.0397(12) Uani 1 1 d . . .
N2 N 0.6848(5) 0.0328(4) 0.2522(3) 0.0335(11) Uani 1 1 d . . .
N3 N 0.8553(5) 0.2981(4) 0.0973(3) 0.0399(12) Uani 1 1 d . . .
N4 N 0.6704(5) 0.3889(4) 0.2174(3) 0.0360(11) Uani 1 1 d . . .
C1 C 0.9362(6) -0.0007(5) 0.4063(4) 0.0432(15) Uani 1 1 d . . .
H1 H 0.9925 0.0334 0.4112 0.052 Uiso 1 1 calc R . .
C2 C 0.9138(7) -0.0914(6) 0.4584(4) 0.0505(17) Uani 1 1 d . . .
H2 H 0.9502 -0.1271 0.5031 0.061 Uiso 1 1 calc R . .
C3 C 0.8262(7) -0.1179(6) 0.4302(4) 0.0473(16) Uani 1 1 d . . .
H3 H 0.7923 -0.1751 0.4522 0.057 Uiso 1 1 calc R . .
C4 C 0.7991(6) -0.0422(5) 0.3626(3) 0.0353(13) Uani 1 1 d . . .
C5 C 0.7104(6) -0.0382(5) 0.3147(3) 0.0356(13) Uani 1 1 d . . .
H5 H 0.6684 -0.0908 0.3300 0.043 Uiso 1 1 calc R . .
C6 C 0.5918(6) 0.0200(5) 0.2108(4) 0.0346(13) Uani 1 1 d . . .
C7 C 0.6533(6) -0.0667(5) 0.1603(4) 0.0379(13) Uani 1 1 d . . .
C8 C 0.5882(7) -0.0715(6) 0.1039(4) 0.0436(15) Uani 1 1 d . . .
H8 H 0.5124 -0.0201 0.0951 0.052 Uiso 1 1 calc R . .
C9 C 0.6357(8) -0.1525(6) 0.0611(4) 0.0554(19) Uani 1 1 d . . .
H9 H 0.5903 -0.1569 0.0254 0.066 Uiso 1 1 calc R . .
C10 C 0.7509(8) -0.2268(6) 0.0719(5) 0.0551(19) Uani 1 1 d . . .
H10 H 0.7838 -0.2804 0.0429 0.066 Uiso 1 1 calc R . .
C11 C 0.8169(8) -0.2207(6) 0.1262(4) 0.0547(19) Uani 1 1 d . . .
H11 H 0.8944 -0.2703 0.1333 0.066 Uiso 1 1 calc R . .
C12 C 0.7689(7) -0.1414(5) 0.1703(4) 0.0451(15) Uani 1 1 d . . .
H12 H 0.8141 -0.1383 0.2066 0.054 Uiso 1 1 calc R . .
C13 C 0.4851(6) -0.0108(5) 0.2678(4) 0.0364(13) Uani 1 1 d . . .
C14 C 0.4530(6) -0.1047(5) 0.2747(4) 0.0433(15) Uani 1 1 d . . .
H14 H 0.4950 -0.1523 0.2420 0.052 Uiso 1 1 calc R . .
C15 C 0.3590(7) -0.1293(6) 0.3296(4) 0.0491(17) Uani 1 1 d . . .
H15 H 0.3386 -0.1929 0.3330 0.059 Uiso 1 1 calc R . .
C16 C 0.2950(7) -0.0610(6) 0.3795(4) 0.0488(16) Uani 1 1 d . . .
H16 H 0.2317 -0.0779 0.4159 0.059 Uiso 1 1 calc R . .
C17 C 0.3273(6) 0.0343(6) 0.3742(4) 0.0461(16) Uani 1 1 d . . .
H17 H 0.2855 0.0812 0.4073 0.055 Uiso 1 1 calc R . .
C18 C 0.4215(6) 0.0582(6) 0.3194(4) 0.0416(14) Uani 1 1 d . . .
H18 H 0.4432 0.1210 0.3166 0.050 Uiso 1 1 calc R . .
C19 C 0.5451(6) 0.1306(5) 0.1545(3) 0.0367(13) Uani 1 1 d . . .
C20 C 0.4206(6) 0.1841(5) 0.1477(4) 0.0399(14) Uani 1 1 d . . .
H20 H 0.3606 0.1557 0.1802 0.048 Uiso 1 1 calc R . .
C21 C 0.3849(7) 0.2787(6) 0.0936(4) 0.0460(16) Uani 1 1 d . . .
H21 H 0.3014 0.3124 0.0891 0.055 Uiso 1 1 calc R . .
C22 C 0.4723(7) 0.3238(6) 0.0461(4) 0.0475(17) Uani 1 1 d . . .
H22 H 0.4476 0.3886 0.0106 0.057 Uiso 1 1 calc R . .
C23 C 0.5972(7) 0.2719(6) 0.0518(4) 0.0473(16) Uani 1 1 d . . .
H23 H 0.6570 0.3013 0.0200 0.057 Uiso 1 1 calc R . .
C24 C 0.6313(6) 0.1755(6) 0.1056(4) 0.0411(14) Uani 1 1 d . . .
H24 H 0.7149 0.1401 0.1087 0.049 Uiso 1 1 calc R . .
C25 C 0.9353(6) 0.2968(6) 0.0323(4) 0.0432(15) Uani 1 1 d . . .
H25 H 0.9926 0.2336 0.0202 0.052 Uiso 1 1 calc R . .
C26 C 0.9235(6) 0.3990(6) -0.0145(4) 0.0435(15) Uani 1 1 d . . .
H26 H 0.9687 0.4164 -0.0617 0.052 Uiso 1 1 calc R . .
C27 C 0.8296(6) 0.4702(5) 0.0242(4) 0.0393(14) Uani 1 1 d . . .
H27 H 0.7994 0.5452 0.0077 0.047 Uiso 1 1 calc R . .
C28 C 0.7897(6) 0.4081(5) 0.0917(3) 0.0352(13) Uani 1 1 d . . .
C29 C 0.6956(6) 0.4474(5) 0.1514(3) 0.0347(13) Uani 1 1 d . . .
H29 H 0.6498 0.5204 0.1415 0.042 Uiso 1 1 calc R . .
C30 C 0.5692(6) 0.4457(5) 0.2717(4) 0.0350(13) Uani 1 1 d . . .
C31 C 0.5310(6) 0.3551(5) 0.3338(4) 0.0358(13) Uani 1 1 d . . .
C32 C 0.6244(6) 0.2706(5) 0.3718(4) 0.0378(14) Uani 1 1 d . . .
H32 H 0.7066 0.2700 0.3572 0.045 Uiso 1 1 calc R . .
C33 C 0.5965(7) 0.1892(6) 0.4299(4) 0.0446(15) Uani 1 1 d . . .
H33 H 0.6594 0.1333 0.4534 0.054 Uiso 1 1 calc R . .
C34 C 0.4734(7) 0.1911(6) 0.4533(4) 0.0460(16) Uani 1 1 d . . .
H34 H 0.4538 0.1364 0.4925 0.055 Uiso 1 1 calc R . .
C35 C 0.3812(7) 0.2739(6) 0.4185(4) 0.0472(16) Uani 1 1 d . . .
H35 H 0.2992 0.2753 0.4348 0.057 Uiso 1 1 calc R . .
C36 C 0.4088(6) 0.3566(5) 0.3587(4) 0.0395(14) Uani 1 1 d . . .
H36 H 0.3453 0.4124 0.3358 0.047 Uiso 1 1 calc R . .
C37 C 0.4616(6) 0.5226(5) 0.2284(3) 0.0359(13) Uani 1 1 d . . .
C38 C 0.4027(6) 0.4803(5) 0.1879(4) 0.0406(14) Uani 1 1 d . . .
H38 H 0.4278 0.4058 0.1892 0.049 Uiso 1 1 calc R . .
C39 C 0.3083(7) 0.5471(6) 0.1461(4) 0.0468(16) Uani 1 1 d . . .
H39 H 0.2695 0.5171 0.1203 0.056 Uiso 1 1 calc R . .
C40 C 0.2702(7) 0.6593(6) 0.1420(4) 0.0518(18) Uani 1 1 d . . .
H40 H 0.2061 0.7042 0.1139 0.062 Uiso 1 1 calc R . .
C41 C 0.3287(8) 0.7023(6) 0.1800(5) 0.061(2) Uani 1 1 d . . .
H41 H 0.3045 0.7772 0.1770 0.073 Uiso 1 1 calc R . .
C42 C 0.4239(7) 0.6356(6) 0.2229(4) 0.0493(17) Uani 1 1 d . . .
H42 H 0.4628 0.6663 0.2481 0.059 Uiso 1 1 calc R . .
C43 C 0.6185(7) 0.5093(5) 0.3138(4) 0.0398(14) Uani 1 1 d . . .
C44 C 0.5518(7) 0.5409(6) 0.3797(4) 0.0477(16) Uani 1 1 d . . .
H44 H 0.4819 0.5181 0.4006 0.057 Uiso 1 1 calc R . .
C45 C 0.5862(8) 0.6067(6) 0.4165(4) 0.056(2) Uani 1 1 d . . .
H45 H 0.5391 0.6272 0.4609 0.068 Uiso 1 1 calc R . .
C46 C 0.6907(9) 0.6408(8) 0.3862(5) 0.066(2) Uani 1 1 d . . .
H46 H 0.7142 0.6847 0.4097 0.080 Uiso 1 1 calc R . .
C47 C 0.7593(9) 0.6082(7) 0.3203(5) 0.065(2) Uani 1 1 d . . .
H47 H 0.8304 0.6294 0.3000 0.078 Uiso 1 1 calc R . .
C48 C 0.7235(7) 0.5443(6) 0.2843(4) 0.0493(17) Uani 1 1 d . . .
H48 H 0.7702 0.5244 0.2396 0.059 Uiso 1 1 calc R . .
C49 C 1.0153(7) -0.0005(7) 0.0995(5) 0.0547(18) Uani 1 1 d . . .
H49A H 0.9614 0.0487 0.0623 0.066 Uiso 1 1 calc R . .
H49B H 0.9997 -0.0710 0.1112 0.066 Uiso 1 1 calc R . .
C50 C 1.1516(7) -0.0116(6) 0.0673(4) 0.0494(17) Uani 1 1 d . . .
H50A H 1.1957 -0.0860 0.0624 0.059 Uiso 1 1 calc R . .
H50B H 1.1583 0.0365 0.0176 0.059 Uiso 1 1 calc R . .
C51 C 1.2020(7) 0.0214(7) 0.1268(5) 0.0562(19) Uani 1 1 d . . .
H51A H 1.2841 -0.0261 0.1362 0.067 Uiso 1 1 calc R . .
H51B H 1.2051 0.0961 0.1103 0.067 Uiso 1 1 calc R . .
C52 C 1.1104(7) 0.0086(7) 0.1971(4) 0.0543(18) Uani 1 1 d . . .
H52A H 1.1294 -0.0665 0.2251 0.065 Uiso 1 1 calc R . .
H52B H 1.1101 0.0549 0.2309 0.065 Uiso 1 1 calc R . .
C53 C 1.0435(9) 0.3171(8) 0.2066(6) 0.072(2) Uani 1 1 d . . .
H53A H 0.9970 0.3689 0.1667 0.086 Uiso 1 1 calc R . .
H53B H 1.1106 0.2645 0.1830 0.086 Uiso 1 1 calc R . .
C54 C 1.0935(11) 0.3749(11) 0.2488(8) 0.098(4) Uani 1 1 d . . .
H54A H 1.1810 0.3651 0.2326 0.118 Uiso 1 1 calc R . .
H54B H 1.0505 0.4523 0.2395 0.118 Uiso 1 1 calc R . .
C55 C 1.0722(11) 0.3255(11) 0.3293(8) 0.097(4) Uani 1 1 d . . .
H55A H 1.0498 0.3799 0.3606 0.116 Uiso 1 1 calc R . .
H55B H 1.1461 0.2693 0.3458 0.116 Uiso 1 1 calc R . .
C56 C 0.9710(12) 0.2783(10) 0.3364(6) 0.093(4) Uani 1 1 d . . .
H56A H 0.9860 0.2091 0.3728 0.111 Uiso 1 1 calc R . .
H56B H 0.8936 0.3269 0.3546 0.111 Uiso 1 1 calc R . .
C57 C 0.0761(14) 0.6310(14) 0.3504(9) 0.122(5) Uani 1 1 d . . .
H57A H -0.0121 0.6673 0.3552 0.146 Uiso 1 1 calc R . .
H57B H 0.1037 0.6217 0.2979 0.146 Uiso 1 1 calc R . .
C58 C 0.1025(12) 0.5318(10) 0.4010(7) 0.088(3) Uani 1 1 d . . .
H58A H 0.0306 0.5050 0.4141 0.106 Uiso 1 1 calc R . .
H58B H 0.1697 0.4790 0.3776 0.106 Uiso 1 1 calc R . .
C59 C 0.135(2) 0.5451(19) 0.4639(12) 0.186(10) Uani 1 1 d . . .
H59A H 0.2101 0.4882 0.4767 0.223 Uiso 1 1 calc R . .
H59B H 0.0706 0.5358 0.5060 0.223 Uiso 1 1 calc R . .
C60 C 0.154(2) 0.6449(19) 0.4577(14) 0.177(10) Uani 1 1 d . . .
H60A H 0.2340 0.6360 0.4719 0.212 Uiso 1 1 calc R . .
H60B H 0.0900 0.6884 0.4897 0.212 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N3 2.546(6) . ?
Sr1 N1 2.570(5) . ?
Sr1 O2 2.593(5) . ?
Sr1 O1 2.621(5) . ?
Sr1 N2 2.677(5) . ?
Sr1 N4 2.679(5) . ?
Sr1 C32 3.252(6) . ?
Sr1 C24 3.306(6) . ?
Sr1 C4 3.345(6) . ?
Sr1 C28 3.349(6) . ?
Sr1 C5 3.360(6) . ?
Sr1 C29 3.365(6) . ?
O1 C56 1.434(10) . ?
O1 C53 1.436(10) . ?
O2 C49 1.425(8) . ?
O2 C52 1.443(9) . ?
O3 C57 1.525(19) . ?
O3 C60 1.53(3) . ?
N1 C1 1.361(8) . ?
N1 C4 1.382(8) . ?
N2 C5 1.291(8) . ?
N2 C6 1.494(7) . ?
N3 C25 1.351(9) . ?
N3 C28 1.396(8) . ?
N4 C29 1.289(8) . ?
N4 C30 1.505(8) . ?
C1 C2 1.392(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.442(8) . ?
C5 H5 0.9300 . ?
C6 C13 1.539(9) . ?
C6 C7 1.555(8) . ?
C6 C19 1.556(8) . ?
C7 C12 1.390(9) . ?
C7 C8 1.404(9) . ?
C8 C9 1.391(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(9) . ?
C13 C18 1.410(9) . ?
C14 C15 1.386(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.380(9) . ?
C19 C20 1.392(9) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.385(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.446(9) . ?
C29 H29 0.9300 . ?
C30 C37 1.531(8) . ?
C30 C31 1.540(9) . ?
C30 C43 1.554(8) . ?
C31 C36 1.388(9) . ?
C31 C32 1.415(9) . ?
C32 C33 1.377(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.400(9) . ?
C37 C38 1.400(9) . ?
C38 C39 1.376(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.371(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.375(9) . ?
C43 C48 1.397(10) . ?
C44 C45 1.408(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.539(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.528(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.502(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.502(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.451(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.462(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.378(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.33(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.38(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
_geom_angle_publ_flag
N3 Sr1 N1 154.21(18) . . ?
N3 Sr1 O2 79.45(17) . . ?
N1 Sr1 O2 79.56(17) . . ?
N3 Sr1 O1 80.22(17) . . ?
N1 Sr1 O1 84.62(17) . . ?
O2 Sr1 O1 89.05(17) . . ?
N3 Sr1 N2 124.93(16) . . ?
N1 Sr1 N2 68.35(15) . . ?
O2 Sr1 N2 86.62(16) . . ?
O1 Sr1 N2 152.97(16) . . ?
N3 Sr1 N4 68.32(16) . . ?
N1 Sr1 N4 129.28(16) . . ?
O2 Sr1 N4 147.23(17) . . ?
O1 Sr1 N4 80.08(16) . . ?
N2 Sr1 N4 116.33(15) . . ?
N3 Sr1 C32 125.35(16) . . ?
N1 Sr1 C32 73.64(17) . . ?
O2 Sr1 C32 153.05(16) . . ?
O1 Sr1 C32 85.69(17) . . ?
N2 Sr1 C32 86.19(16) . . ?
N4 Sr1 C32 57.28(16) . . ?
N3 Sr1 C24 70.37(17) . . ?
N1 Sr1 C24 124.55(17) . . ?
O2 Sr1 C24 90.40(16) . . ?
O1 Sr1 C24 150.16(17) . . ?
N2 Sr1 C24 56.63(16) . . ?
N4 Sr1 C24 84.43(16) . . ?
C32 Sr1 C24 107.03(16) . . ?
N3 Sr1 C4 159.49(15) . . ?
N1 Sr1 C4 22.50(15) . . ?
O2 Sr1 C4 81.52(16) . . ?
O1 Sr1 C4 107.10(16) . . ?
N2 Sr1 C4 45.87(14) . . ?
N4 Sr1 C4 131.21(16) . . ?
C32 Sr1 C4 74.87(15) . . ?
C24 Sr1 C4 102.32(16) . . ?
N3 Sr1 C28 22.55(16) . . ?
N1 Sr1 C28 161.66(16) . . ?
O2 Sr1 C28 101.72(16) . . ?
O1 Sr1 C28 77.13(16) . . ?
N2 Sr1 C28 129.86(14) . . ?
N4 Sr1 C28 45.80(15) . . ?
C32 Sr1 C28 102.81(15) . . ?
C24 Sr1 C28 73.78(16) . . ?
C4 Sr1 C28 174.83(15) . . ?
N3 Sr1 C5 143.82(15) . . ?
N1 Sr1 C5 47.34(15) . . ?
O2 Sr1 C5 84.43(16) . . ?
O1 Sr1 C5 131.93(16) . . ?
N2 Sr1 C5 21.04(14) . . ?
N4 Sr1 C5 125.48(16) . . ?
C32 Sr1 C5 79.62(15) . . ?
C24 Sr1 C5 77.63(16) . . ?
C4 Sr1 C5 24.84(14) . . ?
C28 Sr1 C5 150.74(15) . . ?
N3 Sr1 C29 47.37(16) . . ?
N1 Sr1 C29 147.91(15) . . ?
O2 Sr1 C29 126.52(16) . . ?
O1 Sr1 C29 78.25(16) . . ?
N2 Sr1 C29 124.96(15) . . ?
N4 Sr1 C29 20.95(15) . . ?
C32 Sr1 C29 78.14(15) . . ?
C24 Sr1 C29 78.21(15) . . ?
C4 Sr1 C29 151.90(15) . . ?
C28 Sr1 C29 24.87(15) . . ?
C5 Sr1 C29 140.45(15) . . ?
C56 O1 C53 108.5(6) . . ?
C56 O1 Sr1 126.4(5) . . ?
C53 O1 Sr1 124.4(5) . . ?
C49 O2 C52 106.6(6) . . ?
C49 O2 Sr1 133.7(4) . . ?
C52 O2 Sr1 118.7(4) . . ?
C57 O3 C60 101.4(15) . . ?
C1 N1 C4 104.2(5) . . ?
C1 N1 Sr1 143.6(4) . . ?
C4 N1 Sr1 112.1(4) . . ?
C5 N2 C6 115.9(5) . . ?
C5 N2 Sr1 110.8(4) . . ?
C6 N2 Sr1 133.2(4) . . ?
C25 N3 C28 103.6(5) . . ?
C25 N3 Sr1 142.4(4) . . ?
C28 N3 Sr1 113.1(4) . . ?
C29 N4 C30 116.6(5) . . ?
C29 N4 Sr1 111.0(4) . . ?
C30 N4 Sr1 132.3(4) . . ?
N1 C1 C2 112.0(6) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.1(6) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 C4 106.5(6) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C3 111.2(6) . . ?
N1 C4 C5 123.5(6) . . ?
C3 C4 C5 125.3(6) . . ?
N1 C4 Sr1 45.4(3) . . ?
C3 C4 Sr1 156.4(5) . . ?
C5 C4 Sr1 78.2(4) . . ?
N2 C5 C4 125.1(6) . . ?
N2 C5 Sr1 48.1(3) . . ?
C4 C5 Sr1 77.0(4) . . ?
N2 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
Sr1 C5 H5 165.3 . . ?
N2 C6 C13 110.7(5) . . ?
N2 C6 C7 110.9(5) . . ?
C13 C6 C7 110.5(5) . . ?
N2 C6 C19 106.7(5) . . ?
C13 C6 C19 111.6(5) . . ?
C7 C6 C19 106.3(5) . . ?
C12 C7 C8 118.8(6) . . ?
C12 C7 C6 122.5(6) . . ?
C8 C7 C6 118.7(6) . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 C6 124.2(6) . . ?
C18 C13 C6 117.7(6) . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.9(7) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.8(6) . . ?
C24 C19 C6 118.6(6) . . ?
C20 C19 C6 123.5(6) . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 118.9(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C19 C24 C23 122.1(7) . . ?
C19 C24 Sr1 101.4(4) . . ?
C23 C24 Sr1 114.2(4) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
Sr1 C24 H24 51.1 . . ?
N3 C25 C26 113.2(6) . . ?
N3 C25 H25 123.4 . . ?
C26 C25 H25 123.4 . . ?
C25 C26 C27 105.3(6) . . ?
C25 C26 H26 127.3 . . ?
C27 C26 H26 127.3 . . ?
C28 C27 C26 106.9(6) . . ?
C28 C27 H27 126.5 . . ?
C26 C27 H27 126.5 . . ?
C27 C28 N3 110.9(6) . . ?
C27 C28 C29 126.7(6) . . ?
N3 C28 C29 122.3(6) . . ?
C27 C28 Sr1 154.5(4) . . ?
N3 C28 Sr1 44.4(3) . . ?
C29 C28 Sr1 78.2(3) . . ?
N4 C29 C28 124.9(6) . . ?
N4 C29 Sr1 48.0(3) . . ?
C28 C29 Sr1 77.0(3) . . ?
N4 C29 H29 117.5 . . ?
C28 C29 H29 117.5 . . ?
Sr1 C29 H29 165.4 . . ?
N4 C30 C37 110.2(5) . . ?
N4 C30 C31 106.2(5) . . ?
C37 C30 C31 112.4(5) . . ?
N4 C30 C43 111.0(5) . . ?
C37 C30 C43 110.4(5) . . ?
C31 C30 C43 106.4(5) . . ?
C36 C31 C32 118.2(6) . . ?
C36 C31 C30 123.3(6) . . ?
C32 C31 C30 118.3(6) . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 Sr1 113.5(4) . . ?
C31 C32 Sr1 101.2(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
Sr1 C32 H32 52.6 . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.9(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C37 C38 117.8(6) . . ?
C42 C37 C30 122.9(6) . . ?
C38 C37 C30 119.2(5) . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.7(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 121.0(7) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 120.5(7) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C48 117.5(6) . . ?
C44 C43 C30 119.5(6) . . ?
C48 C43 C30 122.8(6) . . ?
C43 C44 C45 122.0(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 118.7(7) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.9(8) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 121.2(7) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O2 C49 C50 106.8(6) . . ?
O2 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O2 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 103.9(6) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C52 C51 C50 103.3(6) . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O2 C52 C51 104.2(6) . . ?
O2 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
O2 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
O1 C53 C54 106.9(8) . . ?
O1 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O1 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 105.3(8) . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C54 C55 C56 106.2(8) . . ?
C54 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
O1 C56 C55 107.8(9) . . ?
O1 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O1 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C58 C57 O3 105.1(15) . . ?
C58 C57 H57A 110.7 . . ?
O3 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
O3 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 108.4(14) . . ?
C59 C58 H58A 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C59 C58 H58B 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 C60 114.8(19) . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 O3 102.9(16) . . ?
C59 C60 H60A 111.2 . . ?
O3 C60 H60A 111.2 . . ?
C59 C60 H60B 111.2 . . ?
O3 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Sr1 O1 C56 154.0(8) . . . . ?
N1 Sr1 O1 C56 -46.9(8) . . . . ?
O2 Sr1 O1 C56 -126.5(8) . . . . ?
N2 Sr1 O1 C56 -45.9(9) . . . . ?
N4 Sr1 O1 C56 84.5(8) . . . . ?
C32 Sr1 O1 C56 27.0(8) . . . . ?
C24 Sr1 O1 C56 144.3(8) . . . . ?
C4 Sr1 O1 C56 -45.7(8) . . . . ?
C28 Sr1 O1 C56 131.2(8) . . . . ?
C5 Sr1 O1 C56 -44.9(8) . . . . ?
C29 Sr1 O1 C56 105.8(8) . . . . ?
N3 Sr1 O1 C53 -14.5(6) . . . . ?
N1 Sr1 O1 C53 144.6(7) . . . . ?
O2 Sr1 O1 C53 65.0(7) . . . . ?
N2 Sr1 O1 C53 145.7(6) . . . . ?
N4 Sr1 O1 C53 -83.9(6) . . . . ?
C32 Sr1 O1 C53 -141.4(7) . . . . ?
C24 Sr1 O1 C53 -24.1(8) . . . . ?
C4 Sr1 O1 C53 145.8(6) . . . . ?
C28 Sr1 O1 C53 -37.2(6) . . . . ?
C5 Sr1 O1 C53 146.6(6) . . . . ?
C29 Sr1 O1 C53 -62.7(6) . . . . ?
N3 Sr1 O2 C49 -58.2(6) . . . . ?
N1 Sr1 O2 C49 136.8(7) . . . . ?
O1 Sr1 O2 C49 -138.5(7) . . . . ?
N2 Sr1 O2 C49 68.2(6) . . . . ?
N4 Sr1 O2 C49 -68.6(7) . . . . ?
C32 Sr1 O2 C49 143.0(6) . . . . ?
C24 Sr1 O2 C49 11.7(6) . . . . ?
C4 Sr1 O2 C49 114.1(7) . . . . ?
C28 Sr1 O2 C49 -61.8(7) . . . . ?
C5 Sr1 O2 C49 89.2(6) . . . . ?
C29 Sr1 O2 C49 -63.9(7) . . . . ?
N3 Sr1 O2 C52 108.7(5) . . . . ?
N1 Sr1 O2 C52 -56.2(5) . . . . ?
O1 Sr1 O2 C52 28.5(5) . . . . ?
N2 Sr1 O2 C52 -124.8(5) . . . . ?
N4 Sr1 O2 C52 98.4(5) . . . . ?
C32 Sr1 O2 C52 -50.1(7) . . . . ?
C24 Sr1 O2 C52 178.7(5) . . . . ?
C4 Sr1 O2 C52 -78.9(5) . . . . ?
C28 Sr1 O2 C52 105.1(5) . . . . ?
C5 Sr1 O2 C52 -103.8(5) . . . . ?
C29 Sr1 O2 C52 103.1(5) . . . . ?
N3 Sr1 N1 C1 55.3(9) . . . . ?
O2 Sr1 N1 C1 91.3(8) . . . . ?
O1 Sr1 N1 C1 1.3(8) . . . . ?
N2 Sr1 N1 C1 -178.2(8) . . . . ?
N4 Sr1 N1 C1 -71.2(8) . . . . ?
C32 Sr1 N1 C1 -85.8(8) . . . . ?
C24 Sr1 N1 C1 174.5(7) . . . . ?
C4 Sr1 N1 C1 -175.7(10) . . . . ?
C28 Sr1 N1 C1 -4.5(11) . . . . ?
C5 Sr1 N1 C1 -176.7(9) . . . . ?
C29 Sr1 N1 C1 -56.4(9) . . . . ?
N3 Sr1 N1 C4 -129.0(5) . . . . ?
O2 Sr1 N1 C4 -93.0(4) . . . . ?
O1 Sr1 N1 C4 176.9(4) . . . . ?
N2 Sr1 N1 C4 -2.5(4) . . . . ?
N4 Sr1 N1 C4 104.4(4) . . . . ?
C32 Sr1 N1 C4 89.9(4) . . . . ?
C24 Sr1 N1 C4 -9.8(5) . . . . ?
C28 Sr1 N1 C4 171.2(4) . . . . ?
C5 Sr1 N1 C4 -1.0(4) . . . . ?
C29 Sr1 N1 C4 119.3(4) . . . . ?
N3 Sr1 N2 C5 157.9(4) . . . . ?
N1 Sr1 N2 C5 3.2(4) . . . . ?
O2 Sr1 N2 C5 83.3(4) . . . . ?
O1 Sr1 N2 C5 2.0(6) . . . . ?
N4 Sr1 N2 C5 -121.1(4) . . . . ?
C32 Sr1 N2 C5 -70.8(4) . . . . ?
C24 Sr1 N2 C5 176.0(5) . . . . ?
C4 Sr1 N2 C5 1.8(4) . . . . ?
C28 Sr1 N2 C5 -174.3(4) . . . . ?
C29 Sr1 N2 C5 -143.4(4) . . . . ?
N3 Sr1 N2 C6 -24.9(6) . . . . ?
N1 Sr1 N2 C6 -179.7(5) . . . . ?
O2 Sr1 N2 C6 -99.6(5) . . . . ?
O1 Sr1 N2 C6 179.2(5) . . . . ?
N4 Sr1 N2 C6 56.0(5) . . . . ?
C32 Sr1 N2 C6 106.4(5) . . . . ?
C24 Sr1 N2 C6 -6.9(5) . . . . ?
C4 Sr1 N2 C6 179.0(6) . . . . ?
C28 Sr1 N2 C6 2.9(6) . . . . ?
C5 Sr1 N2 C6 177.2(8) . . . . ?
C29 Sr1 N2 C6 33.7(5) . . . . ?
N1 Sr1 N3 C25 32.1(9) . . . . ?
O2 Sr1 N3 C25 -3.9(7) . . . . ?
O1 Sr1 N3 C25 87.0(7) . . . . ?
N2 Sr1 N3 C25 -82.2(7) . . . . ?
N4 Sr1 N3 C25 170.1(7) . . . . ?
C32 Sr1 N3 C25 164.5(7) . . . . ?
C24 Sr1 N3 C25 -98.1(7) . . . . ?
C4 Sr1 N3 C25 -26.0(10) . . . . ?
C28 Sr1 N3 C25 167.0(10) . . . . ?
C5 Sr1 N3 C25 -68.9(8) . . . . ?
C29 Sr1 N3 C25 170.0(8) . . . . ?
N1 Sr1 N3 C28 -134.8(4) . . . . ?
O2 Sr1 N3 C28 -170.8(4) . . . . ?
O1 Sr1 N3 C28 -80.0(4) . . . . ?
N2 Sr1 N3 C28 110.9(4) . . . . ?
N4 Sr1 N3 C28 3.2(4) . . . . ?
C32 Sr1 N3 C28 -2.4(5) . . . . ?
C24 Sr1 N3 C28 94.9(4) . . . . ?
C4 Sr1 N3 C28 167.0(4) . . . . ?
C5 Sr1 N3 C28 124.1(4) . . . . ?
C29 Sr1 N3 C28 3.0(4) . . . . ?
N3 Sr1 N4 C29 -0.3(4) . . . . ?
N1 Sr1 N4 C29 157.6(4) . . . . ?
O2 Sr1 N4 C29 10.7(5) . . . . ?
O1 Sr1 N4 C29 83.0(4) . . . . ?
N2 Sr1 N4 C29 -119.7(4) . . . . ?
C32 Sr1 N4 C29 174.3(5) . . . . ?
C24 Sr1 N4 C29 -71.4(4) . . . . ?
C4 Sr1 N4 C29 -172.9(4) . . . . ?
C28 Sr1 N4 C29 1.4(4) . . . . ?
C5 Sr1 N4 C29 -141.9(4) . . . . ?
N3 Sr1 N4 C30 176.7(5) . . . . ?
N1 Sr1 N4 C30 -25.4(5) . . . . ?
O2 Sr1 N4 C30 -172.3(4) . . . . ?
O1 Sr1 N4 C30 -99.9(5) . . . . ?
N2 Sr1 N4 C30 57.3(5) . . . . ?
C32 Sr1 N4 C30 -8.7(4) . . . . ?
C24 Sr1 N4 C30 105.7(5) . . . . ?
C4 Sr1 N4 C30 4.1(6) . . . . ?
C28 Sr1 N4 C30 178.4(6) . . . . ?
C5 Sr1 N4 C30 35.2(5) . . . . ?
C29 Sr1 N4 C30 177.0(7) . . . . ?
C4 N1 C1 C2 -1.2(8) . . . . ?
Sr1 N1 C1 C2 174.7(6) . . . . ?
N1 C1 C2 C3 0.9(9) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C1 N1 C4 C3 1.0(7) . . . . ?
Sr1 N1 C4 C3 -176.3(4) . . . . ?
C1 N1 C4 C5 179.4(6) . . . . ?
Sr1 N1 C4 C5 2.0(7) . . . . ?
C1 N1 C4 Sr1 177.3(6) . . . . ?
C2 C3 C4 N1 -0.6(8) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
C2 C3 C4 Sr1 -7.2(15) . . . . ?
N3 Sr1 C4 N1 105.2(6) . . . . ?
O2 Sr1 C4 N1 83.2(4) . . . . ?
O1 Sr1 C4 N1 -3.2(5) . . . . ?
N2 Sr1 C4 N1 176.7(5) . . . . ?
N4 Sr1 C4 N1 -94.9(4) . . . . ?
C32 Sr1 C4 N1 -83.7(4) . . . . ?
C24 Sr1 C4 N1 171.7(4) . . . . ?
C28 Sr1 C4 N1 -147.6(15) . . . . ?
C5 Sr1 C4 N1 178.3(6) . . . . ?
C29 Sr1 C4 N1 -100.3(5) . . . . ?
N3 Sr1 C4 C3 113.8(12) . . . . ?
N1 Sr1 C4 C3 8.7(11) . . . . ?
O2 Sr1 C4 C3 91.8(12) . . . . ?
O1 Sr1 C4 C3 5.5(12) . . . . ?
N2 Sr1 C4 C3 -174.6(13) . . . . ?
N4 Sr1 C4 C3 -86.2(12) . . . . ?
C32 Sr1 C4 C3 -75.1(12) . . . . ?
C24 Sr1 C4 C3 -179.6(12) . . . . ?
C28 Sr1 C4 C3 -139.0(16) . . . . ?
C5 Sr1 C4 C3 -173.1(14) . . . . ?
C29 Sr1 C4 C3 -91.6(12) . . . . ?
N3 Sr1 C4 C5 -73.1(6) . . . . ?
N1 Sr1 C4 C5 -178.3(6) . . . . ?
O2 Sr1 C4 C5 -95.1(4) . . . . ?
O1 Sr1 C4 C5 178.6(3) . . . . ?
N2 Sr1 C4 C5 -1.5(3) . . . . ?
N4 Sr1 C4 C5 86.9(4) . . . . ?
C32 Sr1 C4 C5 98.0(4) . . . . ?
C24 Sr1 C4 C5 -6.5(4) . . . . ?
C28 Sr1 C4 C5 34.1(17) . . . . ?
C29 Sr1 C4 C5 81.5(4) . . . . ?
C6 N2 C5 C4 178.6(6) . . . . ?
Sr1 N2 C5 C4 -3.7(7) . . . . ?
C6 N2 C5 Sr1 -177.7(6) . . . . ?
N1 C4 C5 N2 1.3(10) . . . . ?
C3 C4 C5 N2 179.4(6) . . . . ?
Sr1 C4 C5 N2 2.8(6) . . . . ?
N1 C4 C5 Sr1 -1.5(5) . . . . ?
C3 C4 C5 Sr1 176.6(7) . . . . ?
N3 Sr1 C5 N2 -31.5(5) . . . . ?
N1 Sr1 C5 N2 -176.0(5) . . . . ?
O2 Sr1 C5 N2 -95.1(4) . . . . ?
O1 Sr1 C5 N2 -178.8(4) . . . . ?
N4 Sr1 C5 N2 70.4(4) . . . . ?
C32 Sr1 C5 N2 106.7(4) . . . . ?
C24 Sr1 C5 N2 -3.5(4) . . . . ?
C4 Sr1 C5 N2 -176.9(6) . . . . ?
C28 Sr1 C5 N2 9.0(6) . . . . ?
C29 Sr1 C5 N2 50.1(5) . . . . ?
N3 Sr1 C5 C4 145.4(3) . . . . ?
N1 Sr1 C5 C4 0.9(3) . . . . ?
O2 Sr1 C5 C4 81.8(4) . . . . ?
O1 Sr1 C5 C4 -1.9(4) . . . . ?
N2 Sr1 C5 C4 176.9(6) . . . . ?
N4 Sr1 C5 C4 -112.7(4) . . . . ?
C32 Sr1 C5 C4 -76.4(4) . . . . ?
C24 Sr1 C5 C4 173.5(4) . . . . ?
C28 Sr1 C5 C4 -174.1(3) . . . . ?
C29 Sr1 C5 C4 -133.0(3) . . . . ?
C5 N2 C6 C13 40.8(7) . . . . ?
Sr1 N2 C6 C13 -136.2(4) . . . . ?
C5 N2 C6 C7 -82.2(7) . . . . ?
Sr1 N2 C6 C7 100.8(5) . . . . ?
C5 N2 C6 C19 162.4(5) . . . . ?
Sr1 N2 C6 C19 -14.6(7) . . . . ?
N2 C6 C7 C12 16.7(9) . . . . ?
C13 C6 C7 C12 -106.4(7) . . . . ?
C19 C6 C7 C12 132.3(7) . . . . ?
N2 C6 C7 C8 -165.2(6) . . . . ?
C13 C6 C7 C8 71.7(7) . . . . ?
C19 C6 C7 C8 -49.6(8) . . . . ?
C12 C7 C8 C9 2.8(11) . . . . ?
C6 C7 C8 C9 -175.4(6) . . . . ?
C7 C8 C9 C10 -2.6(12) . . . . ?
C8 C9 C10 C11 1.1(12) . . . . ?
C9 C10 C11 C12 0.3(13) . . . . ?
C10 C11 C12 C7 -0.1(12) . . . . ?
C8 C7 C12 C11 -1.4(11) . . . . ?
C6 C7 C12 C11 176.7(7) . . . . ?
N2 C6 C13 C14 -120.7(6) . . . . ?
C7 C6 C13 C14 2.5(8) . . . . ?
C19 C6 C13 C14 120.6(6) . . . . ?
N2 C6 C13 C18 55.1(7) . . . . ?
C7 C6 C13 C18 178.3(5) . . . . ?
C19 C6 C13 C18 -63.5(7) . . . . ?
C18 C13 C14 C15 1.4(10) . . . . ?
C6 C13 C14 C15 177.3(6) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C16 C17 C18 C13 0.9(10) . . . . ?
C14 C13 C18 C17 -1.7(10) . . . . ?
C6 C13 C18 C17 -177.8(6) . . . . ?
N2 C6 C19 C24 51.7(7) . . . . ?
C13 C6 C19 C24 172.7(5) . . . . ?
C7 C6 C19 C24 -66.7(7) . . . . ?
N2 C6 C19 C20 -132.0(6) . . . . ?
C13 C6 C19 C20 -11.0(8) . . . . ?
C7 C6 C19 C20 109.6(6) . . . . ?
C24 C19 C20 C21 0.3(9) . . . . ?
C6 C19 C20 C21 -176.1(6) . . . . ?
C19 C20 C21 C22 -1.6(10) . . . . ?
C20 C21 C22 C23 1.5(10) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C20 C19 C24 C23 1.1(9) . . . . ?
C6 C19 C24 C23 177.6(5) . . . . ?
C20 C19 C24 Sr1 129.5(5) . . . . ?
C6 C19 C24 Sr1 -54.0(5) . . . . ?
C22 C23 C24 C19 -1.1(10) . . . . ?
C22 C23 C24 Sr1 -123.7(6) . . . . ?
N3 Sr1 C24 C19 -166.4(5) . . . . ?
N1 Sr1 C24 C19 37.4(5) . . . . ?
O2 Sr1 C24 C19 114.9(4) . . . . ?
O1 Sr1 C24 C19 -156.3(4) . . . . ?
N2 Sr1 C24 C19 29.2(4) . . . . ?
N4 Sr1 C24 C19 -97.5(4) . . . . ?
C32 Sr1 C24 C19 -44.2(4) . . . . ?
C4 Sr1 C24 C19 33.5(4) . . . . ?
C28 Sr1 C24 C19 -143.0(4) . . . . ?
C5 Sr1 C24 C19 30.7(4) . . . . ?
C29 Sr1 C24 C19 -117.7(4) . . . . ?
N3 Sr1 C24 C23 -33.1(5) . . . . ?
N1 Sr1 C24 C23 170.7(5) . . . . ?
O2 Sr1 C24 C23 -111.8(5) . . . . ?
O1 Sr1 C24 C23 -23.0(7) . . . . ?
N2 Sr1 C24 C23 162.5(6) . . . . ?
N4 Sr1 C24 C23 35.8(5) . . . . ?
C32 Sr1 C24 C23 89.1(5) . . . . ?
C4 Sr1 C24 C23 166.8(5) . . . . ?
C28 Sr1 C24 C23 -9.7(5) . . . . ?
C5 Sr1 C24 C23 164.0(5) . . . . ?
C29 Sr1 C24 C23 15.6(5) . . . . ?
C28 N3 C25 C26 -0.6(7) . . . . ?
Sr1 N3 C25 C26 -168.3(5) . . . . ?
N3 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 N3 -0.4(7) . . . . ?
C26 C27 C28 C29 178.1(6) . . . . ?
C26 C27 C28 Sr1 11.8(13) . . . . ?
C25 N3 C28 C27 0.6(7) . . . . ?
Sr1 N3 C28 C27 172.5(4) . . . . ?
C25 N3 C28 C29 -178.0(6) . . . . ?
Sr1 N3 C28 C29 -6.1(7) . . . . ?
C25 N3 C28 Sr1 -171.9(6) . . . . ?
N3 Sr1 C28 C27 -16.5(9) . . . . ?
N1 Sr1 C28 C27 84.9(11) . . . . ?
O2 Sr1 C28 C27 -7.2(10) . . . . ?
O1 Sr1 C28 C27 79.0(10) . . . . ?
N2 Sr1 C28 C27 -102.7(10) . . . . ?
N4 Sr1 C28 C27 167.6(11) . . . . ?
C32 Sr1 C28 C27 161.5(10) . . . . ?
C24 Sr1 C28 C27 -94.2(10) . . . . ?
C4 Sr1 C28 C27 -135.7(15) . . . . ?
C5 Sr1 C28 C27 -106.9(10) . . . . ?
C29 Sr1 C28 C27 168.8(12) . . . . ?
N1 Sr1 C28 N3 101.4(6) . . . . ?
O2 Sr1 C28 N3 9.2(4) . . . . ?
O1 Sr1 C28 N3 95.5(4) . . . . ?
N2 Sr1 C28 N3 -86.2(4) . . . . ?
N4 Sr1 C28 N3 -175.9(5) . . . . ?
C32 Sr1 C28 N3 178.0(4) . . . . ?
C24 Sr1 C28 N3 -77.8(4) . . . . ?
C4 Sr1 C28 N3 -119.3(16) . . . . ?
C5 Sr1 C28 N3 -90.4(5) . . . . ?
C29 Sr1 C28 N3 -174.7(6) . . . . ?
N3 Sr1 C28 C29 174.7(6) . . . . ?
N1 Sr1 C28 C29 -83.9(6) . . . . ?
O2 Sr1 C28 C29 -176.1(3) . . . . ?
O1 Sr1 C28 C29 -89.8(3) . . . . ?
N2 Sr1 C28 C29 88.5(4) . . . . ?
N4 Sr1 C28 C29 -1.2(3) . . . . ?
C32 Sr1 C28 C29 -7.3(4) . . . . ?
C24 Sr1 C28 C29 97.0(3) . . . . ?
C4 Sr1 C28 C29 55.5(17) . . . . ?
C5 Sr1 C28 C29 84.3(4) . . . . ?
C30 N4 C29 C28 179.7(5) . . . . ?
Sr1 N4 C29 C28 -2.8(7) . . . . ?
C30 N4 C29 Sr1 -177.5(6) . . . . ?
C27 C28 C29 N4 -171.9(6) . . . . ?
N3 C28 C29 N4 6.5(9) . . . . ?
Sr1 C28 C29 N4 2.1(5) . . . . ?
C27 C28 C29 Sr1 -174.0(6) . . . . ?
N3 C28 C29 Sr1 4.4(5) . . . . ?
N3 Sr1 C29 N4 179.6(5) . . . . ?
N1 Sr1 C29 N4 -33.7(5) . . . . ?
O2 Sr1 C29 N4 -172.8(4) . . . . ?
O1 Sr1 C29 N4 -92.9(4) . . . . ?
N2 Sr1 C29 N4 71.8(4) . . . . ?
C32 Sr1 C29 N4 -4.9(4) . . . . ?
C24 Sr1 C29 N4 105.5(4) . . . . ?
C4 Sr1 C29 N4 11.4(6) . . . . ?
C28 Sr1 C29 N4 -177.6(6) . . . . ?
C5 Sr1 C29 N4 52.2(5) . . . . ?
N3 Sr1 C29 C28 -2.7(3) . . . . ?
N1 Sr1 C29 C28 143.9(4) . . . . ?
O2 Sr1 C29 C28 4.8(4) . . . . ?
O1 Sr1 C29 C28 84.7(3) . . . . ?
N2 Sr1 C29 C28 -110.6(3) . . . . ?
N4 Sr1 C29 C28 177.6(6) . . . . ?
C32 Sr1 C29 C28 172.7(4) . . . . ?
C24 Sr1 C29 C28 -76.8(3) . . . . ?
C4 Sr1 C29 C28 -170.9(3) . . . . ?
C5 Sr1 C29 C28 -130.2(3) . . . . ?
C29 N4 C30 C37 41.6(7) . . . . ?
Sr1 N4 C30 C37 -135.3(4) . . . . ?
C29 N4 C30 C31 163.6(5) . . . . ?
Sr1 N4 C30 C31 -13.3(7) . . . . ?
C29 N4 C30 C43 -81.2(6) . . . . ?
Sr1 N4 C30 C43 101.9(5) . . . . ?
N4 C30 C31 C36 -133.5(6) . . . . ?
C37 C30 C31 C36 -12.9(8) . . . . ?
C43 C30 C31 C36 108.1(6) . . . . ?
N4 C30 C31 C32 51.8(6) . . . . ?
C37 C30 C31 C32 172.4(5) . . . . ?
C43 C30 C31 C32 -66.6(7) . . . . ?
C36 C31 C32 C33 2.5(9) . . . . ?
C30 C31 C32 C33 177.5(5) . . . . ?
C36 C31 C32 Sr1 129.3(5) . . . . ?
C30 C31 C32 Sr1 -55.7(5) . . . . ?
N3 Sr1 C32 C33 168.3(4) . . . . ?
N1 Sr1 C32 C33 -31.3(5) . . . . ?
O2 Sr1 C32 C33 -37.6(7) . . . . ?
O1 Sr1 C32 C33 -116.9(5) . . . . ?
N2 Sr1 C32 C33 37.3(5) . . . . ?
N4 Sr1 C32 C33 162.1(5) . . . . ?
C24 Sr1 C32 C33 90.6(5) . . . . ?
C4 Sr1 C32 C33 -7.9(5) . . . . ?
C28 Sr1 C32 C33 167.3(5) . . . . ?
C5 Sr1 C32 C33 17.1(5) . . . . ?
C29 Sr1 C32 C33 164.2(5) . . . . ?
N3 Sr1 C32 C31 36.5(5) . . . . ?
N1 Sr1 C32 C31 -163.1(4) . . . . ?
O2 Sr1 C32 C31 -169.4(4) . . . . ?
O1 Sr1 C32 C31 111.3(4) . . . . ?
N2 Sr1 C32 C31 -94.6(4) . . . . ?
N4 Sr1 C32 C31 30.3(4) . . . . ?
C24 Sr1 C32 C31 -41.2(4) . . . . ?
C4 Sr1 C32 C31 -139.7(4) . . . . ?
C28 Sr1 C32 C31 35.5(4) . . . . ?
C5 Sr1 C32 C31 -114.7(4) . . . . ?
C29 Sr1 C32 C31 32.4(4) . . . . ?
C31 C32 C33 C34 -1.6(9) . . . . ?
Sr1 C32 C33 C34 -122.6(5) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C33 C34 C35 C36 0.8(10) . . . . ?
C32 C31 C36 C35 -1.8(9) . . . . ?
C30 C31 C36 C35 -176.5(5) . . . . ?
C34 C35 C36 C31 0.2(9) . . . . ?
N4 C30 C37 C42 -117.4(7) . . . . ?
C31 C30 C37 C42 124.3(7) . . . . ?
C43 C30 C37 C42 5.7(9) . . . . ?
N4 C30 C37 C38 58.1(8) . . . . ?
C31 C30 C37 C38 -60.1(7) . . . . ?
C43 C30 C37 C38 -178.8(6) . . . . ?
C42 C37 C38 C39 -2.1(10) . . . . ?
C30 C37 C38 C39 -177.8(6) . . . . ?
C37 C38 C39 C40 1.1(11) . . . . ?
C38 C39 C40 C41 0.3(12) . . . . ?
C39 C40 C41 C42 -0.7(13) . . . . ?
C40 C41 C42 C37 -0.3(13) . . . . ?
C38 C37 C42 C41 1.6(11) . . . . ?
C30 C37 C42 C41 177.2(7) . . . . ?
N4 C30 C43 C44 -162.2(6) . . . . ?
C37 C30 C43 C44 75.2(8) . . . . ?
C31 C30 C43 C44 -47.0(8) . . . . ?
N4 C30 C43 C48 23.3(9) . . . . ?
C37 C30 C43 C48 -99.3(7) . . . . ?
C31 C30 C43 C48 138.4(7) . . . . ?
C48 C43 C44 C45 0.4(11) . . . . ?
C30 C43 C44 C45 -174.4(6) . . . . ?
C43 C44 C45 C46 -0.4(12) . . . . ?
C44 C45 C46 C47 -0.5(13) . . . . ?
C45 C46 C47 C48 1.2(14) . . . . ?
C46 C47 C48 C43 -1.1(14) . . . . ?
C44 C43 C48 C47 0.3(11) . . . . ?
C30 C43 C48 C47 174.9(7) . . . . ?
C52 O2 C49 C50 -26.5(8) . . . . ?
Sr1 O2 C49 C50 141.6(5) . . . . ?
O2 C49 C50 C51 3.5(8) . . . . ?
C49 C50 C51 C52 19.5(8) . . . . ?
C49 O2 C52 C51 39.4(8) . . . . ?
Sr1 O2 C52 C51 -130.8(5) . . . . ?
C50 C51 C52 O2 -35.8(8) . . . . ?
C56 O1 C53 C54 -4.0(12) . . . . ?
Sr1 O1 C53 C54 166.2(7) . . . . ?
O1 C53 C54 C55 16.9(13) . . . . ?
C53 C54 C55 C56 -23.1(14) . . . . ?
C53 O1 C56 C55 -10.4(12) . . . . ?
Sr1 O1 C56 C55 179.6(7) . . . . ?
C54 C55 C56 O1 21.2(14) . . . . ?
C60 O3 C57 C58 -26.9(18) . . . . ?
O3 C57 C58 C59 24(2) . . . . ?
C57 C58 C59 C60 -10(3) . . . . ?
C58 C59 C60 O3 -8(3) . . . . ?
C57 O3 C60 C59 20(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        71.27
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.119
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1418550'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H61 Ba N4 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H77 Ba N4 O5'
_chemical_formula_weight         1167.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7818(11)
_cell_length_b                   14.4888(15)
_cell_length_c                   21.2076(19)
_cell_angle_alpha                109.626(9)
_cell_angle_beta                 93.344(8)
_cell_angle_gamma                106.825(9)
_cell_volume                     2942.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7340
_cell_measurement_theta_min      3.3311
_cell_measurement_theta_max      71.4386

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         supernova
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21652
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         71.43
_reflns_number_total             11049
_reflns_number_gt                8696
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11049
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.56406(3) 0.57044(2) 0.227264(16) 0.02998(13) Uani 1 1 d . . .
N1 N 0.6605(5) 0.4512(4) 0.2792(2) 0.0335(11) Uani 1 1 d . . .
N2 N 0.5337(5) 0.5938(4) 0.3684(2) 0.0297(10) Uani 1 1 d . . .
N3 N 0.4443(5) 0.6480(4) 0.1477(3) 0.0337(11) Uani 1 1 d . . .
N4 N 0.6983(5) 0.7850(4) 0.2405(2) 0.0309(11) Uani 1 1 d . . .
O1 O 0.3066(5) 0.4418(4) 0.2176(3) 0.0531(13) Uani 1 1 d . . .
O2 O 0.7687(5) 0.5504(3) 0.1505(2) 0.0409(10) Uani 1 1 d . . .
O3 O 0.4866(5) 0.3939(4) 0.1051(2) 0.0487(12) Uani 1 1 d . . .
O4 O 1.0248(11) 0.1967(8) 0.0545(5) 0.134(3) Uani 1 1 d . . .
O5 O 0.4158(10) 0.0649(9) 0.1368(4) 0.131(4) Uani 1 1 d . . .
C1 C 0.6686(6) 0.4813(4) 0.3493(3) 0.0297(12) Uani 1 1 d . . .
C2 C 0.7490(6) 0.4364(5) 0.3753(3) 0.0351(13) Uani 1 1 d . . .
H2 H 0.7702 0.4446 0.4204 0.042 Uiso 1 1 calc R . .
C3 C 0.7902(7) 0.3768(5) 0.3189(3) 0.0394(15) Uani 1 1 d . . .
H3 H 0.8441 0.3370 0.3191 0.047 Uiso 1 1 calc R . .
C4 C 0.7345(7) 0.3888(5) 0.2624(3) 0.0393(15) Uani 1 1 d . . .
H4 H 0.7470 0.3574 0.2183 0.047 Uiso 1 1 calc R . .
C5 C 0.6083(6) 0.5503(4) 0.3900(3) 0.0308(12) Uani 1 1 d . . .
H5 H 0.6237 0.5659 0.4366 0.037 Uiso 1 1 calc R . .
C6 C 0.4670(6) 0.6530(4) 0.4179(3) 0.0307(13) Uani 1 1 d . . .
C7 C 0.3358(6) 0.5752(4) 0.4218(3) 0.0308(12) Uani 1 1 d . . .
C8 C 0.2207(6) 0.6010(4) 0.4256(3) 0.0348(13) Uani 1 1 d . . .
H8 H 0.2208 0.6641 0.4234 0.042 Uiso 1 1 calc R . .
C9 C 0.1057(7) 0.5330(5) 0.4325(3) 0.0399(15) Uani 1 1 d . . .
H9 H 0.0296 0.5511 0.4348 0.048 Uiso 1 1 calc R . .
C10 C 0.1035(7) 0.4395(5) 0.4360(3) 0.0382(14) Uani 1 1 d . . .
H10 H 0.0263 0.3947 0.4407 0.046 Uiso 1 1 calc R . .
C11 C 0.2162(6) 0.4123(5) 0.4324(3) 0.0353(13) Uani 1 1 d . . .
H11 H 0.2152 0.3489 0.4344 0.042 Uiso 1 1 calc R . .
C12 C 0.3320(6) 0.4809(5) 0.4258(3) 0.0346(13) Uani 1 1 d . . .
H12 H 0.4081 0.4627 0.4241 0.042 Uiso 1 1 calc R . .
C13 C 0.5539(6) 0.7131(4) 0.4895(3) 0.0314(13) Uani 1 1 d . . .
C14 C 0.5100(6) 0.7069(5) 0.5487(3) 0.0363(14) Uani 1 1 d . . .
H14 H 0.4279 0.6600 0.5456 0.044 Uiso 1 1 calc R . .
C15 C 0.5853(7) 0.7687(6) 0.6121(3) 0.0452(16) Uani 1 1 d . . .
H15 H 0.5535 0.7640 0.6511 0.054 Uiso 1 1 calc R . .
C16 C 0.7089(7) 0.8380(5) 0.6171(3) 0.0450(16) Uani 1 1 d . . .
H16 H 0.7600 0.8804 0.6595 0.054 Uiso 1 1 calc R . .
C17 C 0.7552(7) 0.8436(5) 0.5587(4) 0.0454(16) Uani 1 1 d . . .
H17 H 0.8384 0.8891 0.5619 0.054 Uiso 1 1 calc R . .
C18 C 0.6788(7) 0.7818(5) 0.4954(3) 0.0407(15) Uani 1 1 d . . .
H18 H 0.7112 0.7862 0.4564 0.049 Uiso 1 1 calc R . .
C19 C 0.4335(6) 0.7318(4) 0.3919(3) 0.0294(12) Uani 1 1 d . . .
C20 C 0.4425(6) 0.8309(5) 0.4343(3) 0.0358(14) Uani 1 1 d . . .
H20 H 0.4783 0.8542 0.4801 0.043 Uiso 1 1 calc R . .
C21 C 0.3997(7) 0.8954(5) 0.4102(4) 0.0415(15) Uani 1 1 d . . .
H21 H 0.4055 0.9611 0.4398 0.050 Uiso 1 1 calc R . .
C22 C 0.3483(7) 0.8632(5) 0.3423(4) 0.0427(15) Uani 1 1 d . . .
H22 H 0.3233 0.9082 0.3258 0.051 Uiso 1 1 calc R . .
C23 C 0.3342(7) 0.7646(5) 0.2992(4) 0.0405(15) Uani 1 1 d . . .
H23 H 0.2980 0.7419 0.2536 0.049 Uiso 1 1 calc R . .
C24 C 0.3745(6) 0.6984(5) 0.3242(3) 0.0349(14) Uani 1 1 d . . .
H24 H 0.3618 0.6308 0.2952 0.042 Uiso 1 1 calc R . .
C25 C 0.3261(6) 0.6209(5) 0.1070(3) 0.0371(14) Uani 1 1 d . . .
H25 H 0.2691 0.5531 0.0863 0.044 Uiso 1 1 calc R . .
C26 C 0.3012(7) 0.7056(5) 0.1003(4) 0.0443(16) Uani 1 1 d . . .
H26 H 0.2277 0.7053 0.0749 0.053 Uiso 1 1 calc R . .
C27 C 0.4088(6) 0.7919(5) 0.1395(3) 0.0369(14) Uani 1 1 d . . .
H27 H 0.4211 0.8607 0.1454 0.044 Uiso 1 1 calc R . .
C28 C 0.4950(6) 0.7543(4) 0.1682(3) 0.0325(13) Uani 1 1 d . . .
C29 C 0.6179(6) 0.8181(4) 0.2136(3) 0.0303(12) Uani 1 1 d . . .
H29 H 0.6414 0.8894 0.2246 0.036 Uiso 1 1 calc R . .
C30 C 0.8275(6) 0.8630(4) 0.2806(3) 0.0316(13) Uani 1 1 d . . .
C31 C 0.9254(7) 0.8727(4) 0.2311(3) 0.0343(14) Uani 1 1 d . . .
C32 C 1.0559(7) 0.8812(5) 0.2473(3) 0.0418(15) Uani 1 1 d . . .
H32 H 1.0830 0.8745 0.2875 0.050 Uiso 1 1 calc R . .
C33 C 1.1467(8) 0.8991(6) 0.2060(4) 0.0540(19) Uani 1 1 d . . .
H33 H 1.2334 0.9047 0.2186 0.065 Uiso 1 1 calc R . .
C34 C 1.1091(8) 0.9088(6) 0.1465(4) 0.0532(19) Uani 1 1 d . . .
H34 H 1.1700 0.9213 0.1185 0.064 Uiso 1 1 calc R . .
C35 C 0.9805(8) 0.8999(6) 0.1285(4) 0.0515(18) Uani 1 1 d . . .
H35 H 0.9546 0.9061 0.0879 0.062 Uiso 1 1 calc R . .
C36 C 0.8891(7) 0.8820(5) 0.1696(3) 0.0432(15) Uani 1 1 d . . .
H36 H 0.8025 0.8760 0.1563 0.052 Uiso 1 1 calc R . .
C37 C 0.8162(6) 0.9718(4) 0.3192(3) 0.0316(13) Uani 1 1 d . . .
C38 C 0.7198(7) 0.9789(5) 0.3599(3) 0.0408(15) Uani 1 1 d . . .
H38 H 0.6611 0.9188 0.3616 0.049 Uiso 1 1 calc R . .
C39 C 0.7107(7) 1.0747(5) 0.3978(4) 0.0471(17) Uani 1 1 d . . .
H39 H 0.6459 1.0783 0.4247 0.057 Uiso 1 1 calc R . .
C40 C 0.7967(8) 1.1646(5) 0.3961(4) 0.0503(18) Uani 1 1 d . . .
H40 H 0.7898 1.2287 0.4214 0.060 Uiso 1 1 calc R . .
C41 C 0.8928(8) 1.1588(5) 0.3564(4) 0.0495(18) Uani 1 1 d . . .
H41 H 0.9521 1.2192 0.3554 0.059 Uiso 1 1 calc R . .
C42 C 0.9015(7) 1.0631(5) 0.3179(3) 0.0384(14) Uani 1 1 d . . .
H42 H 0.9659 1.0601 0.2907 0.046 Uiso 1 1 calc R . .
C43 C 0.8793(6) 0.8240(4) 0.3324(3) 0.0294(12) Uani 1 1 d . . .
C44 C 0.8746(6) 0.7189(4) 0.3088(3) 0.0327(13) Uani 1 1 d . . .
C45 C 0.9276(6) 0.6826(5) 0.3537(3) 0.0373(14) Uani 1 1 d . . .
H45 H 0.9234 0.6134 0.3386 0.045 Uiso 1 1 calc R . .
C46 C 0.9866(7) 0.7472(5) 0.4203(3) 0.0398(15) Uani 1 1 d . . .
H46 H 1.0195 0.7218 0.4500 0.048 Uiso 1 1 calc R . .
C47 C 0.9946(7) 0.8499(5) 0.4409(3) 0.0420(15) Uani 1 1 d . . .
H47 H 1.0372 0.8946 0.4846 0.050 Uiso 1 1 calc R . .
C48 C 0.9415(7) 0.8885(5) 0.3988(3) 0.0389(15) Uani 1 1 d . . .
H48 H 0.9471 0.9580 0.4148 0.047 Uiso 1 1 calc R . .
C49 C 0.7523(8) 0.5812(6) 0.0929(4) 0.0538(19) Uani 1 1 d . . .
H49A H 0.7236 0.6416 0.1059 0.065 Uiso 1 1 calc R . .
H49B H 0.6873 0.5253 0.0561 0.065 Uiso 1 1 calc R . .
C50 C 0.8838(8) 0.6061(7) 0.0715(4) 0.058(2) Uani 1 1 d . . .
H50A H 0.8749 0.5937 0.0233 0.070 Uiso 1 1 calc R . .
H50B H 0.9374 0.6776 0.0970 0.070 Uiso 1 1 calc R . .
C51 C 0.9407(10) 0.5329(8) 0.0878(6) 0.081(3) Uani 1 1 d . . .
H51A H 1.0360 0.5599 0.0963 0.097 Uiso 1 1 calc R . .
H51B H 0.9118 0.4658 0.0508 0.097 Uiso 1 1 calc R . .
C52 C 0.8894(8) 0.5245(7) 0.1506(4) 0.056(2) Uani 1 1 d . . .
H52A H 0.8718 0.4546 0.1500 0.067 Uiso 1 1 calc R . .
H52B H 0.9532 0.5724 0.1909 0.067 Uiso 1 1 calc R . .
C53 C 0.3808(9) 0.3730(7) 0.0525(4) 0.058(2) Uani 1 1 d . . .
H53A H 0.3964 0.4303 0.0367 0.070 Uiso 1 1 calc R . .
H53B H 0.2982 0.3637 0.0695 0.070 Uiso 1 1 calc R . .
C54 C 0.3757(12) 0.2769(8) -0.0036(5) 0.086(3) Uani 1 1 d . . .
H54A H 0.4221 0.2930 -0.0384 0.103 Uiso 1 1 calc R . .
H54B H 0.2855 0.2340 -0.0241 0.103 Uiso 1 1 calc R . .
C55 C 0.4416(10) 0.2240(6) 0.0295(4) 0.072(3) Uani 1 1 d . . .
H55A H 0.4844 0.1829 -0.0019 0.087 Uiso 1 1 calc R . .
H55B H 0.3793 0.1795 0.0469 0.087 Uiso 1 1 calc R . .
C56 C 0.5394(9) 0.3118(6) 0.0857(4) 0.060(2) Uani 1 1 d . . .
H56A H 0.5546 0.2914 0.1237 0.072 Uiso 1 1 calc R . .
H56B H 0.6224 0.3332 0.0704 0.072 Uiso 1 1 calc R . .
C57 C 0.1722(8) 0.4362(7) 0.2033(5) 0.071(3) Uani 1 1 d . . .
H57A H 0.1401 0.4047 0.1547 0.085 Uiso 1 1 calc R . .
H57B H 0.1649 0.5052 0.2199 0.085 Uiso 1 1 calc R . .
C58 C 0.0964(10) 0.3735(10) 0.2377(5) 0.099(4) Uani 1 1 d . . .
H58A H 0.0073 0.3358 0.2131 0.118 Uiso 1 1 calc R . .
H58B H 0.0934 0.4161 0.2836 0.118 Uiso 1 1 calc R . .
C59 C 0.1708(11) 0.3000(9) 0.2383(5) 0.093(4) Uani 1 1 d . . .
H59A H 0.1718 0.2888 0.2809 0.112 Uiso 1 1 calc R . .
H59B H 0.1305 0.2336 0.2013 0.112 Uiso 1 1 calc R . .
C60 C 0.3073(9) 0.3511(6) 0.2299(5) 0.070(3) Uani 1 1 d . . .
H60A H 0.3693 0.3696 0.2707 0.084 Uiso 1 1 calc R . .
H60B H 0.3325 0.3047 0.1920 0.084 Uiso 1 1 calc R . .
C61 C 0.9549(19) 0.1049(12) 0.0673(9) 0.166(8) Uani 1 1 d . . .
H61A H 0.9535 0.1223 0.1155 0.200 Uiso 1 1 calc R . .
H61B H 0.9983 0.0532 0.0525 0.200 Uiso 1 1 calc R . .
C62 C 0.8184(16) 0.0638(10) 0.0288(7) 0.116(5) Uani 1 1 d . . .
H62A H 0.7565 0.0259 0.0501 0.140 Uiso 1 1 calc R . .
H62B H 0.8127 0.0200 -0.0181 0.140 Uiso 1 1 calc R . .
C63 C 0.7983(14) 0.1651(11) 0.0345(7) 0.111(5) Uani 1 1 d . . .
H63A H 0.7366 0.1551 -0.0043 0.134 Uiso 1 1 calc R . .
H63B H 0.7641 0.1923 0.0756 0.134 Uiso 1 1 calc R . .
C64 C 0.9283(13) 0.2370(9) 0.0365(6) 0.100(4) Uani 1 1 d . . .
H64A H 0.9351 0.2424 -0.0076 0.120 Uiso 1 1 calc R . .
H64B H 0.9411 0.3055 0.0698 0.120 Uiso 1 1 calc R . .
C65 C 0.4464(11) 0.1254(8) 0.2084(5) 0.081(3) Uani 1 1 d . . .
H65A H 0.3698 0.1085 0.2295 0.097 Uiso 1 1 calc R . .
H65B H 0.4736 0.1988 0.2162 0.097 Uiso 1 1 calc R . .
C66 C 0.5554(10) 0.1000(7) 0.2379(5) 0.071(3) Uani 1 1 d . . .
H66A H 0.5227 0.0375 0.2478 0.086 Uiso 1 1 calc R . .
H66B H 0.6075 0.1568 0.2788 0.086 Uiso 1 1 calc R . .
C67 C 0.6334(11) 0.0840(8) 0.1793(6) 0.081(3) Uani 1 1 d . . .
H67A H 0.7042 0.1474 0.1859 0.097 Uiso 1 1 calc R . .
H67B H 0.6706 0.0294 0.1759 0.097 Uiso 1 1 calc R . .
C68 C 0.5368(14) 0.0547(9) 0.1180(6) 0.101(4) Uani 1 1 d . . .
H68A H 0.5700 0.0990 0.0930 0.121 Uiso 1 1 calc R . .
H68B H 0.5231 -0.0165 0.0888 0.121 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N1 2.731(5) . ?
Ba1 N3 2.762(5) . ?
Ba1 O1 2.812(5) . ?
Ba1 O3 2.830(4) . ?
Ba1 O2 2.842(4) . ?
Ba1 N4 2.933(5) . ?
Ba1 N2 2.946(5) . ?
Ba1 C44 3.389(6) . ?
N1 C4 1.348(8) . ?
N1 C1 1.392(7) . ?
N2 C5 1.304(7) . ?
N2 C6 1.481(7) . ?
N3 C25 1.371(8) . ?
N3 C28 1.377(7) . ?
N4 C29 1.293(8) . ?
N4 C30 1.499(8) . ?
O1 C60 1.424(9) . ?
O1 C57 1.436(10) . ?
O2 C49 1.452(8) . ?
O2 C52 1.455(8) . ?
O3 C56 1.414(8) . ?
O3 C53 1.437(9) . ?
O4 C64 1.422(13) . ?
O4 C61 1.448(16) . ?
O5 C68 1.420(14) . ?
O5 C65 1.437(12) . ?
C1 C2 1.411(8) . ?
C1 C5 1.424(8) . ?
C2 C3 1.402(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C19 1.542(8) . ?
C6 C13 1.555(8) . ?
C6 C7 1.559(8) . ?
C7 C12 1.387(8) . ?
C7 C8 1.395(8) . ?
C8 C9 1.393(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(8) . ?
C13 C18 1.393(9) . ?
C14 C15 1.383(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.385(8) . ?
C19 C24 1.396(9) . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.379(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.443(8) . ?
C29 H29 0.9300 . ?
C30 C43 1.538(8) . ?
C30 C31 1.542(8) . ?
C30 C37 1.556(8) . ?
C31 C32 1.388(9) . ?
C31 C36 1.402(9) . ?
C32 C33 1.378(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.386(8) . ?
C37 C38 1.394(9) . ?
C38 C39 1.386(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.397(8) . ?
C43 C44 1.418(8) . ?
C44 C45 1.398(8) . ?
C45 C46 1.393(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.376(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.495(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.489(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.501(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.481(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.484(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.486(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.454(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.510(16) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.494(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.487(19) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.512(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.473(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.492(13) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.532(12) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.474(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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
_geom_angle_publ_flag
N1 Ba1 N3 166.32(15) . . ?
N1 Ba1 O1 89.67(16) . . ?
N3 Ba1 O1 84.29(16) . . ?
N1 Ba1 O3 84.77(15) . . ?
N3 Ba1 O3 81.61(15) . . ?
O1 Ba1 O3 68.76(15) . . ?
N1 Ba1 O2 80.25(14) . . ?
N3 Ba1 O2 95.20(14) . . ?
O1 Ba1 O2 134.20(14) . . ?
O3 Ba1 O2 65.90(14) . . ?
N1 Ba1 N4 127.40(15) . . ?
N3 Ba1 N4 63.14(15) . . ?
O1 Ba1 N4 138.14(15) . . ?
O3 Ba1 N4 126.05(14) . . ?
O2 Ba1 N4 77.53(13) . . ?
N1 Ba1 N2 63.78(14) . . ?
N3 Ba1 N2 125.77(14) . . ?
O1 Ba1 N2 75.02(15) . . ?
O3 Ba1 N2 131.68(14) . . ?
O2 Ba1 N2 134.59(13) . . ?
N4 Ba1 N2 102.26(13) . . ?
N1 Ba1 C44 73.79(15) . . ?
N3 Ba1 C44 115.86(15) . . ?
O1 Ba1 C44 154.10(16) . . ?
O3 Ba1 C44 127.45(14) . . ?
O2 Ba1 C44 63.53(14) . . ?
N4 Ba1 C44 53.62(14) . . ?
N2 Ba1 C44 79.76(14) . . ?
C4 N1 C1 105.3(5) . . ?
C4 N1 Ba1 138.8(4) . . ?
C1 N1 Ba1 113.2(3) . . ?
C5 N2 C6 118.0(5) . . ?
C5 N2 Ba1 108.3(4) . . ?
C6 N2 Ba1 133.2(3) . . ?
C25 N3 C28 104.8(5) . . ?
C25 N3 Ba1 138.7(4) . . ?
C28 N3 Ba1 113.0(4) . . ?
C29 N4 C30 117.4(5) . . ?
C29 N4 Ba1 109.5(4) . . ?
C30 N4 Ba1 132.2(3) . . ?
C60 O1 C57 108.3(6) . . ?
C60 O1 Ba1 111.1(5) . . ?
C57 O1 Ba1 140.7(5) . . ?
C49 O2 C52 107.9(5) . . ?
C49 O2 Ba1 110.3(4) . . ?
C52 O2 Ba1 141.7(4) . . ?
C56 O3 C53 108.7(6) . . ?
C56 O3 Ba1 127.7(4) . . ?
C53 O3 Ba1 123.6(4) . . ?
C64 O4 C61 106.7(12) . . ?
C68 O5 C65 105.2(10) . . ?
N1 C1 C2 110.4(5) . . ?
N1 C1 C5 125.3(5) . . ?
C2 C1 C5 124.2(6) . . ?
C3 C2 C1 105.7(6) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
C4 C3 C2 106.5(6) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N1 C4 C3 112.2(6) . . ?
N1 C4 H4 123.9 . . ?
C3 C4 H4 123.9 . . ?
N2 C5 C1 126.5(6) . . ?
N2 C5 H5 116.8 . . ?
C1 C5 H5 116.8 . . ?
N2 C6 C19 109.0(4) . . ?
N2 C6 C13 112.4(5) . . ?
C19 C6 C13 108.4(5) . . ?
N2 C6 C7 108.2(5) . . ?
C19 C6 C7 108.3(5) . . ?
C13 C6 C7 110.4(5) . . ?
C12 C7 C8 118.0(5) . . ?
C12 C7 C6 120.9(6) . . ?
C8 C7 C6 121.1(5) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 121.5(6) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C18 118.1(6) . . ?
C14 C13 C6 123.1(5) . . ?
C18 C13 C6 118.6(5) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 117.4(6) . . ?
C20 C19 C6 123.2(5) . . ?
C24 C19 C6 118.9(5) . . ?
C21 C20 C19 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.3(6) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
N3 C25 C26 112.4(6) . . ?
N3 C25 H25 123.8 . . ?
C26 C25 H25 123.8 . . ?
C25 C26 C27 106.0(6) . . ?
C25 C26 H26 127.0 . . ?
C27 C26 H26 127.0 . . ?
C26 C27 C28 106.5(6) . . ?
C26 C27 H27 126.7 . . ?
C28 C27 H27 126.7 . . ?
N3 C28 C27 110.3(5) . . ?
N3 C28 C29 124.7(6) . . ?
C27 C28 C29 124.9(5) . . ?
N4 C29 C28 125.8(5) . . ?
N4 C29 H29 117.1 . . ?
C28 C29 H29 117.1 . . ?
N4 C30 C43 108.9(4) . . ?
N4 C30 C31 108.3(5) . . ?
C43 C30 C31 109.0(5) . . ?
N4 C30 C37 112.4(5) . . ?
C43 C30 C37 109.0(5) . . ?
C31 C30 C37 109.1(5) . . ?
C32 C31 C36 116.5(6) . . ?
C32 C31 C30 122.2(6) . . ?
C36 C31 C30 121.0(6) . . ?
C33 C32 C31 122.5(7) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.3(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 120.7(7) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 117.9(6) . . ?
C42 C37 C30 123.3(6) . . ?
C38 C37 C30 118.8(5) . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.3(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 121.3(6) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C48 C43 C44 118.6(6) . . ?
C48 C43 C30 123.5(5) . . ?
C44 C43 C30 117.6(5) . . ?
C45 C44 C43 119.0(6) . . ?
C45 C44 Ba1 114.4(4) . . ?
C43 C44 Ba1 107.6(4) . . ?
C46 C45 C44 121.7(6) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C47 C46 C45 118.0(6) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C46 C47 C48 122.1(6) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C43 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
O2 C49 C50 106.4(6) . . ?
O2 C49 H49A 110.5 . . ?
C50 C49 H49A 110.5 . . ?
O2 C49 H49B 110.5 . . ?
C50 C49 H49B 110.5 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 102.6(7) . . ?
C51 C50 H50A 111.2 . . ?
C49 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
C49 C50 H50B 111.2 . . ?
H50A C50 H50B 109.2 . . ?
C50 C51 C52 104.3(7) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
O2 C52 C51 106.4(6) . . ?
O2 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
O2 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O3 C53 C54 107.0(7) . . ?
O3 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O3 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 104.2(7) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 103.0(7) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
O3 C56 C55 107.0(7) . . ?
O3 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
O3 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
O1 C57 C58 106.9(9) . . ?
O1 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O1 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 103.5(8) . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
C60 C59 C58 105.7(9) . . ?
C60 C59 H59A 110.6 . . ?
C58 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C58 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
O1 C60 C59 106.8(8) . . ?
O1 C60 H60A 110.4 . . ?
C59 C60 H60A 110.4 . . ?
O1 C60 H60B 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
O4 C61 C62 107.9(12) . . ?
O4 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C61 C62 C63 99.2(12) . . ?
C61 C62 H62A 111.9 . . ?
C63 C62 H62A 111.9 . . ?
C61 C62 H62B 111.9 . . ?
C63 C62 H62B 111.9 . . ?
H62A C62 H62B 109.6 . . ?
C64 C63 C62 106.4(11) . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.6 . . ?
O4 C64 C63 107.5(10) . . ?
O4 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O4 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O5 C65 C66 107.4(9) . . ?
O5 C65 H65A 110.2 . . ?
C66 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
C66 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C65 C66 C67 100.4(8) . . ?
C65 C66 H66A 111.7 . . ?
C67 C66 H66A 111.7 . . ?
C65 C66 H66B 111.7 . . ?
C67 C66 H66B 111.7 . . ?
H66A C66 H66B 109.5 . . ?
C68 C67 C66 104.9(9) . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.8 . . ?
O5 C68 C67 109.8(9) . . ?
O5 C68 H68A 109.7 . . ?
C67 C68 H68A 109.7 . . ?
O5 C68 H68B 109.7 . . ?
C67 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ba1 N1 C4 52.6(10) . . . . ?
O1 Ba1 N1 C4 116.2(7) . . . . ?
O3 Ba1 N1 C4 47.5(7) . . . . ?
O2 Ba1 N1 C4 -18.9(6) . . . . ?
N4 Ba1 N1 C4 -84.8(7) . . . . ?
N2 Ba1 N1 C4 -170.3(7) . . . . ?
C44 Ba1 N1 C4 -84.0(7) . . . . ?
N3 Ba1 N1 C1 -149.9(6) . . . . ?
O1 Ba1 N1 C1 -86.3(4) . . . . ?
O3 Ba1 N1 C1 -155.0(4) . . . . ?
O2 Ba1 N1 C1 138.6(4) . . . . ?
N4 Ba1 N1 C1 72.6(4) . . . . ?
N2 Ba1 N1 C1 -12.9(4) . . . . ?
C44 Ba1 N1 C1 73.5(4) . . . . ?
N1 Ba1 N2 C5 13.6(4) . . . . ?
N3 Ba1 N2 C5 -177.8(4) . . . . ?
O1 Ba1 N2 C5 110.8(4) . . . . ?
O3 Ba1 N2 C5 68.6(4) . . . . ?
O2 Ba1 N2 C5 -27.8(5) . . . . ?
N4 Ba1 N2 C5 -112.2(4) . . . . ?
C44 Ba1 N2 C5 -63.2(4) . . . . ?
N1 Ba1 N2 C6 -174.9(5) . . . . ?
N3 Ba1 N2 C6 -6.3(5) . . . . ?
O1 Ba1 N2 C6 -77.7(5) . . . . ?
O3 Ba1 N2 C6 -119.9(5) . . . . ?
O2 Ba1 N2 C6 143.8(4) . . . . ?
N4 Ba1 N2 C6 59.3(5) . . . . ?
C44 Ba1 N2 C6 108.3(5) . . . . ?
N1 Ba1 N3 C25 47.9(10) . . . . ?
O1 Ba1 N3 C25 -16.2(6) . . . . ?
O3 Ba1 N3 C25 53.1(6) . . . . ?
O2 Ba1 N3 C25 117.7(6) . . . . ?
N4 Ba1 N3 C25 -169.1(7) . . . . ?
N2 Ba1 N3 C25 -83.2(6) . . . . ?
C44 Ba1 N3 C25 -179.2(6) . . . . ?
N1 Ba1 N3 C28 -157.7(6) . . . . ?
O1 Ba1 N3 C28 138.2(4) . . . . ?
O3 Ba1 N3 C28 -152.5(4) . . . . ?
O2 Ba1 N3 C28 -87.9(4) . . . . ?
N4 Ba1 N3 C28 -14.7(4) . . . . ?
N2 Ba1 N3 C28 71.2(4) . . . . ?
C44 Ba1 N3 C28 -24.8(4) . . . . ?
N1 Ba1 N4 C29 -175.1(4) . . . . ?
N3 Ba1 N4 C29 15.2(4) . . . . ?
O1 Ba1 N4 C29 -27.7(5) . . . . ?
O3 Ba1 N4 C29 70.4(4) . . . . ?
O2 Ba1 N4 C29 117.7(4) . . . . ?
N2 Ba1 N4 C29 -108.8(4) . . . . ?
C44 Ba1 N4 C29 -176.1(4) . . . . ?
N1 Ba1 N4 C30 -6.6(5) . . . . ?
N3 Ba1 N4 C30 -176.3(5) . . . . ?
O1 Ba1 N4 C30 140.8(4) . . . . ?
O3 Ba1 N4 C30 -121.1(5) . . . . ?
O2 Ba1 N4 C30 -73.8(5) . . . . ?
N2 Ba1 N4 C30 59.6(5) . . . . ?
C44 Ba1 N4 C30 -7.6(4) . . . . ?
N1 Ba1 O1 C60 -10.0(5) . . . . ?
N3 Ba1 O1 C60 157.7(5) . . . . ?
O3 Ba1 O1 C60 74.5(5) . . . . ?
O2 Ba1 O1 C60 66.0(6) . . . . ?
N4 Ba1 O1 C60 -164.7(5) . . . . ?
N2 Ba1 O1 C60 -72.9(5) . . . . ?
C44 Ba1 O1 C60 -59.4(6) . . . . ?
N1 Ba1 O1 C57 171.2(8) . . . . ?
N3 Ba1 O1 C57 -21.1(8) . . . . ?
O3 Ba1 O1 C57 -104.3(8) . . . . ?
O2 Ba1 O1 C57 -112.8(7) . . . . ?
N4 Ba1 O1 C57 16.5(8) . . . . ?
N2 Ba1 O1 C57 108.3(8) . . . . ?
C44 Ba1 O1 C57 121.8(8) . . . . ?
N1 Ba1 O2 C49 165.2(4) . . . . ?
N3 Ba1 O2 C49 -1.8(4) . . . . ?
O1 Ba1 O2 C49 85.3(5) . . . . ?
O3 Ba1 O2 C49 76.6(4) . . . . ?
N4 Ba1 O2 C49 -62.8(4) . . . . ?
N2 Ba1 O2 C49 -157.8(4) . . . . ?
C44 Ba1 O2 C49 -118.1(4) . . . . ?
N1 Ba1 O2 C52 -19.1(7) . . . . ?
N3 Ba1 O2 C52 173.9(7) . . . . ?
O1 Ba1 O2 C52 -99.0(7) . . . . ?
O3 Ba1 O2 C52 -107.7(7) . . . . ?
N4 Ba1 O2 C52 112.9(7) . . . . ?
N2 Ba1 O2 C52 17.9(8) . . . . ?
C44 Ba1 O2 C52 57.5(7) . . . . ?
N1 Ba1 O3 C56 -22.6(6) . . . . ?
N3 Ba1 O3 C56 158.6(6) . . . . ?
O1 Ba1 O3 C56 -114.3(6) . . . . ?
O2 Ba1 O3 C56 59.0(6) . . . . ?
N4 Ba1 O3 C56 110.8(6) . . . . ?
N2 Ba1 O3 C56 -70.1(6) . . . . ?
C44 Ba1 O3 C56 42.3(7) . . . . ?
N1 Ba1 O3 C53 155.6(6) . . . . ?
N3 Ba1 O3 C53 -23.2(6) . . . . ?
O1 Ba1 O3 C53 63.9(6) . . . . ?
O2 Ba1 O3 C53 -122.7(6) . . . . ?
N4 Ba1 O3 C53 -70.9(6) . . . . ?
N2 Ba1 O3 C53 108.1(6) . . . . ?
C44 Ba1 O3 C53 -139.4(6) . . . . ?
C4 N1 C1 C2 0.0(7) . . . . ?
Ba1 N1 C1 C2 -164.8(4) . . . . ?
C4 N1 C1 C5 178.2(6) . . . . ?
Ba1 N1 C1 C5 13.3(7) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C5 C1 C2 C3 -178.4(6) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C1 N1 C4 C3 0.2(7) . . . . ?
Ba1 N1 C4 C3 158.8(5) . . . . ?
C2 C3 C4 N1 -0.4(8) . . . . ?
C6 N2 C5 C1 172.6(5) . . . . ?
Ba1 N2 C5 C1 -14.4(7) . . . . ?
N1 C1 C5 N2 2.0(10) . . . . ?
C2 C1 C5 N2 179.9(6) . . . . ?
C5 N2 C6 C19 157.1(5) . . . . ?
Ba1 N2 C6 C19 -13.8(7) . . . . ?
C5 N2 C6 C13 36.8(7) . . . . ?
Ba1 N2 C6 C13 -134.1(4) . . . . ?
C5 N2 C6 C7 -85.4(6) . . . . ?
Ba1 N2 C6 C7 103.7(5) . . . . ?
N2 C6 C7 C12 44.7(7) . . . . ?
C19 C6 C7 C12 162.6(5) . . . . ?
C13 C6 C7 C12 -78.8(7) . . . . ?
N2 C6 C7 C8 -139.2(6) . . . . ?
C19 C6 C7 C8 -21.3(7) . . . . ?
C13 C6 C7 C8 97.4(7) . . . . ?
C12 C7 C8 C9 -0.5(9) . . . . ?
C6 C7 C8 C9 -176.8(6) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C8 C7 C12 C11 0.9(9) . . . . ?
C6 C7 C12 C11 177.1(5) . . . . ?
C10 C11 C12 C7 -0.9(9) . . . . ?
N2 C6 C13 C14 -129.1(6) . . . . ?
C19 C6 C13 C14 110.4(6) . . . . ?
C7 C6 C13 C14 -8.2(8) . . . . ?
N2 C6 C13 C18 55.3(7) . . . . ?
C19 C6 C13 C18 -65.2(7) . . . . ?
C7 C6 C13 C18 176.2(5) . . . . ?
C18 C13 C14 C15 1.8(10) . . . . ?
C6 C13 C14 C15 -173.8(6) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C14 C15 C16 C17 -0.6(11) . . . . ?
C15 C16 C17 C18 1.0(11) . . . . ?
C16 C17 C18 C13 0.0(11) . . . . ?
C14 C13 C18 C17 -1.4(10) . . . . ?
C6 C13 C18 C17 174.4(6) . . . . ?
N2 C6 C19 C20 -142.0(6) . . . . ?
C13 C6 C19 C20 -19.4(8) . . . . ?
C7 C6 C19 C20 100.5(6) . . . . ?
N2 C6 C19 C24 47.0(7) . . . . ?
C13 C6 C19 C24 169.6(5) . . . . ?
C7 C6 C19 C24 -70.5(6) . . . . ?
C24 C19 C20 C21 -2.5(9) . . . . ?
C6 C19 C20 C21 -173.6(6) . . . . ?
C19 C20 C21 C22 -1.1(10) . . . . ?
C20 C21 C22 C23 3.0(10) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C22 C23 C24 C19 -2.4(10) . . . . ?
C20 C19 C24 C23 4.2(9) . . . . ?
C6 C19 C24 C23 175.7(6) . . . . ?
C28 N3 C25 C26 0.8(7) . . . . ?
Ba1 N3 C25 C26 156.5(5) . . . . ?
N3 C25 C26 C27 -0.6(8) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 N3 C28 C27 -0.6(7) . . . . ?
Ba1 N3 C28 C27 -163.5(4) . . . . ?
C25 N3 C28 C29 178.3(6) . . . . ?
Ba1 N3 C28 C29 15.4(7) . . . . ?
C26 C27 C28 N3 0.3(7) . . . . ?
C26 C27 C28 C29 -178.6(6) . . . . ?
C30 N4 C29 C28 173.8(5) . . . . ?
Ba1 N4 C29 C28 -15.8(7) . . . . ?
N3 C28 C29 N4 1.3(10) . . . . ?
C27 C28 C29 N4 -180.0(6) . . . . ?
C29 N4 C30 C43 155.0(5) . . . . ?
Ba1 N4 C30 C43 -12.8(7) . . . . ?
C29 N4 C30 C31 -86.5(6) . . . . ?
Ba1 N4 C30 C31 105.7(5) . . . . ?
C29 N4 C30 C37 34.1(7) . . . . ?
Ba1 N4 C30 C37 -133.7(4) . . . . ?
N4 C30 C31 C32 -139.4(6) . . . . ?
C43 C30 C31 C32 -21.1(8) . . . . ?
C37 C30 C31 C32 97.9(7) . . . . ?
N4 C30 C31 C36 46.0(7) . . . . ?
C43 C30 C31 C36 164.4(6) . . . . ?
C37 C30 C31 C36 -76.7(7) . . . . ?
C36 C31 C32 C33 0.8(10) . . . . ?
C30 C31 C32 C33 -174.0(6) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 -0.3(13) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C34 C35 C36 C31 0.2(12) . . . . ?
C32 C31 C36 C35 -0.8(10) . . . . ?
C30 C31 C36 C35 174.1(6) . . . . ?
N4 C30 C37 C42 -132.0(6) . . . . ?
C43 C30 C37 C42 107.1(7) . . . . ?
C31 C30 C37 C42 -11.9(8) . . . . ?
N4 C30 C37 C38 51.4(8) . . . . ?
C43 C30 C37 C38 -69.5(7) . . . . ?
C31 C30 C37 C38 171.5(6) . . . . ?
C42 C37 C38 C39 -0.1(10) . . . . ?
C30 C37 C38 C39 176.7(6) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 C41 -0.3(12) . . . . ?
C39 C40 C41 C42 0.9(12) . . . . ?
C38 C37 C42 C41 0.7(10) . . . . ?
C30 C37 C42 C41 -175.9(6) . . . . ?
C40 C41 C42 C37 -1.2(11) . . . . ?
N4 C30 C43 C48 -140.2(6) . . . . ?
C31 C30 C43 C48 101.8(6) . . . . ?
C37 C30 C43 C48 -17.2(8) . . . . ?
N4 C30 C43 C44 46.1(7) . . . . ?
C31 C30 C43 C44 -71.9(6) . . . . ?
C37 C30 C43 C44 169.1(5) . . . . ?
C48 C43 C44 C45 2.5(9) . . . . ?
C30 C43 C44 C45 176.5(5) . . . . ?
C48 C43 C44 Ba1 134.6(5) . . . . ?
C30 C43 C44 Ba1 -51.4(6) . . . . ?
N1 Ba1 C44 C45 -16.3(4) . . . . ?
N3 Ba1 C44 C45 174.1(4) . . . . ?
O1 Ba1 C44 C45 36.0(6) . . . . ?
O3 Ba1 C44 C45 -86.2(5) . . . . ?
O2 Ba1 C44 C45 -103.3(4) . . . . ?
N4 Ba1 C44 C45 162.9(5) . . . . ?
N2 Ba1 C44 C45 49.2(4) . . . . ?
N1 Ba1 C44 C43 -150.8(4) . . . . ?
N3 Ba1 C44 C43 39.6(4) . . . . ?
O1 Ba1 C44 C43 -98.6(5) . . . . ?
O3 Ba1 C44 C43 139.2(4) . . . . ?
O2 Ba1 C44 C43 122.2(4) . . . . ?
N4 Ba1 C44 C43 28.3(4) . . . . ?
N2 Ba1 C44 C43 -85.3(4) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
Ba1 C44 C45 C46 -130.1(5) . . . . ?
C44 C45 C46 C47 -1.7(10) . . . . ?
C45 C46 C47 C48 2.9(11) . . . . ?
C46 C47 C48 C43 -1.4(11) . . . . ?
C44 C43 C48 C47 -1.3(9) . . . . ?
C30 C43 C48 C47 -175.0(6) . . . . ?
C52 O2 C49 C50 -17.6(8) . . . . ?
Ba1 O2 C49 C50 159.6(5) . . . . ?
O2 C49 C50 C51 32.4(9) . . . . ?
C49 C50 C51 C52 -34.4(10) . . . . ?
C49 O2 C52 C51 -4.3(9) . . . . ?
Ba1 O2 C52 C51 180.0(6) . . . . ?
C50 C51 C52 O2 24.5(10) . . . . ?
C56 O3 C53 C54 -4.0(10) . . . . ?
Ba1 O3 C53 C54 177.4(6) . . . . ?
O3 C53 C54 C55 22.3(11) . . . . ?
C53 C54 C55 C56 -31.1(11) . . . . ?
C53 O3 C56 C55 -16.1(9) . . . . ?
Ba1 O3 C56 C55 162.4(5) . . . . ?
C54 C55 C56 O3 29.5(10) . . . . ?
C60 O1 C57 C58 27.2(10) . . . . ?
Ba1 O1 C57 C58 -153.9(7) . . . . ?
O1 C57 C58 C59 -29.9(10) . . . . ?
C57 C58 C59 C60 21.8(11) . . . . ?
C57 O1 C60 C59 -12.5(10) . . . . ?
Ba1 O1 C60 C59 168.3(6) . . . . ?
C58 C59 C60 O1 -6.1(11) . . . . ?
C64 O4 C61 C62 24.7(18) . . . . ?
O4 C61 C62 C63 -34.4(17) . . . . ?
C61 C62 C63 C64 31.6(15) . . . . ?
C61 O4 C64 C63 -3.3(16) . . . . ?
C62 C63 C64 O4 -18.6(15) . . . . ?
C68 O5 C65 C66 -31.9(12) . . . . ?
O5 C65 C66 C67 35.1(10) . . . . ?
C65 C66 C67 C68 -24.9(10) . . . . ?
C65 O5 C68 C67 14.7(13) . . . . ?
C66 C67 C68 O5 7.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        71.43
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.137
