 
data_SCD23_110_R-3_sq
 
_audit_creation_method            'SHELXL-2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C162 H138 N36 Nd6 O42 [+ solvent]'
_chemical_formula_sum
 'C162 H138 N36 Nd6 O42 [+ solvent]' 
_chemical_formula_weight          4126.53

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Nd'  'Nd'  -0.1943   3.0179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            148
_space_group_name_H-M_alt         'R -3 :H'
_space_group_name_Hall            '-R 3'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
    0.00    1.00   -1.00    0.0740
   -2.00    1.00    0.00    0.0700
   -1.00    0.00   -1.00    0.1000
    0.00   -1.00   -2.00    0.1040
   -1.50    1.50    0.00    0.0940
    1.50   -0.50   -1.00    0.0480
   -1.50    0.50    1.00    0.0480
    0.50    0.50    0.00    0.0920
   -0.50   -0.50    0.00    0.0950
    0.50   -1.50   -1.00    0.0950
   -0.50    1.50    1.00    0.0760
    0.00   -1.00    1.00    0.0660
    2.00   -1.00    0.00    0.0800
    1.00    0.00    1.00    0.0880
    0.00    1.00    2.00    0.0800
    1.50   -1.50    0.00    0.1060
 
_cell_length_a                    31.8437(6)
_cell_length_b                    31.8437(6)
_cell_length_c                    19.8704(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      17449.5(10)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     9639
_cell_measurement_theta_min       2.21
_cell_measurement_theta_max       30.80
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.178          
_exptl_crystal_F_000              6174
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.223
_exptl_crystal_size_mid           0.207
_exptl_crystal_size_min           0.096
_exptl_absorpt_coefficient_mu     1.379
_shelx_estimated_absorpt_T_min    0.748
_shelx_estimated_absorpt_T_max    0.879
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.3719
_exptl_absorpt_correction_T_max   0.4992
_exptl_absorpt_process_details    'SADABS (Bruker, 2012)'
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             20702
_diffrn_reflns_av_unetI/netI      0.0276
_diffrn_reflns_av_R_equivalents   0.0289
_diffrn_reflns_limit_h_min        -39
_diffrn_reflns_limit_h_max        39
_diffrn_reflns_limit_k_min        -38
_diffrn_reflns_limit_k_max        39
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.263
_diffrn_reflns_theta_max          25.992
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.776
_diffrn_measured_fraction_theta_full  0.766
_diffrn_reflns_Laue_measured_fraction_max    0.776
_diffrn_reflns_Laue_measured_fraction_full   0.766
_diffrn_reflns_point_group_measured_fraction_max   0.776
_diffrn_reflns_point_group_measured_fraction_full  0.766
_reflns_number_total              5911
_reflns_number_gt                 4852
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+132.2849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5911
_refine_ls_number_parameters      378
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0524
_refine_ls_R_factor_gt            0.0390
_refine_ls_wR_factor_ref          0.1107
_refine_ls_wR_factor_gt           0.0934
_refine_ls_goodness_of_fit_ref    1.091
_refine_ls_restrained_S_all       1.091
_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_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
Nd1 Nd 0.63102(2) 0.09073(2) 0.92943(2) 0.03753(10) Uani 1 1 d . . . . .
O1 O 0.69973(12) 0.11780(16) 0.8438(2) 0.0497(9) Uani 1 1 d . . . . .
O2 O 0.72129(14) 0.11640(18) 0.94821(19) 0.0570(11) Uani 1 1 d . . . . .
O3 O 0.8311(3) 0.0429(3) 0.9553(4) 0.133(3) Uani 1 1 d . . . . .
O4 O 0.8961(3) 0.0765(4) 0.8941(5) 0.146(4) Uani 1 1 d . . . . .
O5 O 0.90181(13) 0.17959(13) 0.6991(2) 0.0478(9) Uani 1 1 d . . . . .
O6 O 0.86236(12) 0.21992(12) 0.71262(18) 0.0392(7) Uani 1 1 d . . . . .
O7 O 0.57174(14) 0.11624(15) 0.9685(3) 0.0542(10) Uani 1 1 d D . . . .
H7W H 0.566(4) 0.112(4) 1.0105(10) 0.14(5) Uiso 1 1 d D . . . .
H8W H 0.570(6) 0.121(4) 0.9269(16) 0.9(5) Uiso 1 1 d D . . . .
N1 N 0.67187(18) 0.1653(2) 1.0146(3) 0.0634(15) Uani 1 1 d . . . . .
N2 N 0.64613(19) 0.0750(2) 1.0540(3) 0.0636(15) Uani 1 1 d . . . . .
N3 N 0.64266(18) 0.0150(2) 0.9529(3) 0.0558(13) Uani 1 1 d . . . . .
N4 N 0.60320(17) 0.02086(17) 0.8352(2) 0.0478(11) Uani 1 1 d . . . . .
N5 N 0.59610(17) 0.0997(2) 0.8126(3) 0.0522(12) Uani 1 1 d . . . . .
N6 N 0.65676(19) 0.18002(19) 0.8867(3) 0.0620(14) Uani 1 1 d . . . . .
C1 C 0.6832(3) 0.2107(3) 0.9939(5) 0.079(2) Uani 1 1 d . . . . .
C2 C 0.7021(4) 0.2493(4) 1.0370(7) 0.117(4) Uani 1 1 d . . . . .
H2 H 0.7081 0.2798 1.0234 0.141 Uiso 1 1 calc R U . . .
C3 C 0.7122(6) 0.2404(6) 1.1051(9) 0.165(7) Uani 1 1 d . . . . .
H3 H 0.7266 0.2661 1.1354 0.197 Uiso 1 1 calc R U . . .
C4 C 0.7019(4) 0.1984(5) 1.1241(6) 0.118(4) Uani 1 1 d . . . . .
H4 H 0.7085 0.1932 1.1679 0.142 Uiso 1 1 calc R U . . .
C5 C 0.6802(3) 0.1595(4) 1.0778(4) 0.079(2) Uani 1 1 d . . . . .
C6 C 0.6665(3) 0.1109(4) 1.0958(4) 0.078(2) Uani 1 1 d . . . . .
H6 H 0.6724 0.1048 1.1395 0.093 Uiso 1 1 calc R U . . .
C7 C 0.6382(3) 0.0284(4) 1.0709(4) 0.082(2) Uani 1 1 d . . . . .
H7A H 0.6036 0.0057 1.0741 0.099 Uiso 1 1 calc R U . . .
H7B H 0.6526 0.0296 1.1144 0.099 Uiso 1 1 calc R U . . .
C8 C 0.6606(3) 0.0110(3) 1.0173(4) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.6957 0.0308 1.0183 0.090 Uiso 1 1 calc R U . . .
H8B H 0.6518 -0.0224 1.0258 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6262(3) -0.0209(3) 0.9144(4) 0.0664(19) Uani 1 1 d . . . . .
H9 H 0.6282 -0.0481 0.9266 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6041(2) -0.0203(2) 0.8509(4) 0.0607(17) Uani 1 1 d . . . . .
C11 C 0.5829(3) -0.0601(3) 0.8078(5) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.5840 -0.0880 0.8183 0.104 Uiso 1 1 calc R U . . .
C12 C 0.5610(4) -0.0586(3) 0.7518(6) 0.096(3) Uani 1 1 d . . . . .
H12 H 0.5458 -0.0858 0.7243 0.116 Uiso 1 1 calc R U . . .
C13 C 0.5606(3) -0.0158(4) 0.7337(4) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.5470 -0.0135 0.6935 0.105 Uiso 1 1 calc R U . . .
C14 C 0.5816(2) 0.0225(3) 0.7791(3) 0.0569(15) Uani 1 1 d . . . . .
C15 C 0.5822(2) 0.0676(3) 0.7669(3) 0.0606(17) Uani 1 1 d . . . . .
H15 H 0.5724 0.0731 0.7253 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5973(3) 0.1452(3) 0.7986(4) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.5726 0.1471 0.8246 0.090 Uiso 1 1 calc R U . . .
H16B H 0.5910 0.1470 0.7512 0.090 Uiso 1 1 calc R U . . .
C17 C 0.6465(3) 0.1863(3) 0.8170(4) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.6709 0.1866 0.7874 0.091 Uiso 1 1 calc R U . . .
H17B H 0.6472 0.2170 0.8120 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6723(3) 0.2153(3) 0.9254(5) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.6770 0.2448 0.9097 0.096 Uiso 1 1 calc R U . . .
C19 C 0.72945(17) 0.11851(19) 0.8855(3) 0.0394(11) Uani 1 1 d . . . . .
C20 C 0.77605(16) 0.12238(18) 0.8620(2) 0.0367(10) Uani 1 1 d . . . . .
C21 C 0.7950(2) 0.0980(2) 0.8966(3) 0.0480(12) Uani 1 1 d . . . . .
H21 H 0.7796 0.0806 0.9352 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8368(2) 0.0993(2) 0.8742(3) 0.0536(14) Uani 1 1 d . . . . .
C23 C 0.86077(19) 0.1279(2) 0.8175(3) 0.0479(13) Uani 1 1 d . . . . .
H23 H 0.8892 0.1295 0.8023 0.058 Uiso 1 1 calc R U . . .
C24 C 0.84254(16) 0.15339(16) 0.7841(2) 0.0344(10) Uani 1 1 d . . . . .
C25 C 0.79969(16) 0.15018(16) 0.8059(2) 0.0331(9) Uani 1 1 d . . . . .
H25 H 0.7868 0.1666 0.7830 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8561(4) 0.0704(4) 0.9114(5) 0.088(2) Uani 1 1 d . . . . .
C27 C 0.87084(16) 0.18638(16) 0.7263(2) 0.0353(10) Uani 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
Nd1 O6 2.369(3) 17_556 y
Nd1 O7 2.522(4) . y
Nd1 O1 2.558(3) . y
Nd1 O2 2.592(4) . y
Nd1 N2 2.617(5) . y
Nd1 N5 2.650(5) . y
Nd1 N3 2.658(5) . y
Nd1 N1 2.665(6) . y
Nd1 N6 2.673(5) . y
Nd1 N4 2.697(5) . y
O1 C19 1.249(6) . ?
O2 C19 1.268(6) . ?
O3 C26 1.210(12) . ?
O4 C26 1.237(11) . ?
O5 C27 1.235(6) . ?
O6 C27 1.256(6) . ?
O6 Nd1 2.369(3) 18_546 ?
O7 H7W 0.8500 . ?
O7 H8W 0.8500 . ?
N1 C5 1.316(10) . ?
N1 C1 1.369(11) . ?
N2 C6 1.294(10) . ?
N2 C7 1.417(11) . ?
N3 C9 1.252(10) . ?
N3 C8 1.432(9) . ?
N4 C14 1.324(8) . ?
N4 C10 1.361(8) . ?
N5 C15 1.270(9) . ?
N5 C16 1.459(9) . ?
N6 C18 1.241(10) . ?
N6 C17 1.461(10) . ?
C1 C2 1.366(13) . ?
C1 C18 1.429(13) . ?
C2 C3 1.45(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.26(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.532(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.450(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(11) . ?
C11 C12 1.325(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.446(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.500(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
C19 C20 1.501(6) . ?
C20 C21 1.382(8) . ?
C20 C25 1.388(7) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(9) . ?
C22 C26 1.528(10) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(6) . ?
C24 C27 1.512(7) . ?
C25 H25 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
O6 Nd1 O7 66.93(12) 17_556 . y
O6 Nd1 O1 140.74(13) 17_556 . y
O7 Nd1 O1 138.46(14) . . y
O6 Nd1 O2 138.65(13) 17_556 . y
O7 Nd1 O2 138.13(15) . . y
O1 Nd1 O2 50.40(12) . . y
O6 Nd1 N2 81.01(15) 17_556 . y
O7 Nd1 N2 90.51(17) . . y
O1 Nd1 N2 119.06(14) . . y
O2 Nd1 N2 69.11(14) . . y
O6 Nd1 N5 88.25(13) 17_556 . y
O7 Nd1 N5 79.25(16) . . y
O1 Nd1 N5 73.44(13) . . y
O2 Nd1 N5 123.43(13) . . y
N2 Nd1 N5 167.46(15) . . y
O6 Nd1 N3 73.15(13) 17_556 . y
O7 Nd1 N3 134.80(14) . . y
O1 Nd1 N3 86.48(14) . . y
O2 Nd1 N3 67.99(16) . . y
N2 Nd1 N3 62.51(19) . . y
N5 Nd1 N3 120.47(18) . . y
O6 Nd1 N1 119.45(14) 17_556 . y
O7 Nd1 N1 68.17(15) . . y
O1 Nd1 N1 99.68(15) . . y
O2 Nd1 N1 69.97(15) . . y
N2 Nd1 N1 61.0(2) . . y
N5 Nd1 N1 120.33(19) . . y
N3 Nd1 N1 118.0(2) . . y
O6 Nd1 N6 130.09(14) 17_556 . y
O7 Nd1 N6 68.66(14) . . y
O1 Nd1 N6 71.01(15) . . y
O2 Nd1 N6 90.49(16) . . y
N2 Nd1 N6 121.1(2) . . y
N5 Nd1 N6 61.94(18) . . y
N3 Nd1 N6 155.93(15) . . y
N1 Nd1 N6 60.1(2) . . y
O6 Nd1 N4 68.92(13) 17_556 . y
O7 Nd1 N4 119.32(15) . . y
O1 Nd1 N4 71.86(14) . . y
O2 Nd1 N4 102.42(14) . . y
N2 Nd1 N4 121.00(18) . . y
N5 Nd1 N4 59.84(16) . . y
N3 Nd1 N4 60.68(17) . . y
N1 Nd1 N4 171.34(14) . . y
N6 Nd1 N4 117.16(17) . . y
C19 O1 Nd1 94.4(3) . . ?
C19 O2 Nd1 92.3(3) . . ?
C27 O6 Nd1 149.3(3) . 18_546 ?
Nd1 O7 H7W 113(8) . . ?
Nd1 O7 H8W 84(10) . . ?
H7W O7 H8W 163(10) . . ?
C5 N1 C1 118.1(7) . . ?
C5 N1 Nd1 121.6(6) . . ?
C1 N1 Nd1 120.3(5) . . ?
C6 N2 C7 121.5(7) . . ?
C6 N2 Nd1 119.7(6) . . ?
C7 N2 Nd1 118.1(5) . . ?
C9 N3 C8 117.9(6) . . ?
C9 N3 Nd1 122.5(5) . . ?
C8 N3 Nd1 118.6(5) . . ?
C14 N4 C10 119.6(6) . . ?
C14 N4 Nd1 120.9(4) . . ?
C10 N4 Nd1 118.6(4) . . ?
C15 N5 C16 119.2(6) . . ?
C15 N5 Nd1 122.5(4) . . ?
C16 N5 Nd1 118.1(5) . . ?
C18 N6 C17 118.6(7) . . ?
C18 N6 Nd1 122.4(6) . . ?
C17 N6 Nd1 118.5(4) . . ?
C2 C1 N1 121.8(10) . . ?
C2 C1 C18 121.8(10) . . ?
N1 C1 C18 116.3(7) . . ?
C1 C2 C3 116.7(12) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.8(11) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 122.5(10) . . ?
N2 C6 C5 123.0(7) . . ?
N2 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N2 C7 C8 109.9(6) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C7 108.2(5) . . ?
N3 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N3 C9 C10 120.2(6) . . ?
N3 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N4 C10 C11 120.1(8) . . ?
N4 C10 C9 117.2(6) . . ?
C11 C10 C9 122.7(7) . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 116.6(9) . . ?
C14 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
N4 C14 C13 122.8(8) . . ?
N4 C14 C15 115.6(6) . . ?
C13 C14 C15 121.6(7) . . ?
N5 C15 C14 120.2(6) . . ?
N5 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N5 C16 C17 108.6(6) . . ?
N5 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
N5 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N6 C17 C16 108.6(5) . . ?
N6 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
N6 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N6 C18 C1 120.5(8) . . ?
N6 C18 H18 119.8 . . ?
C1 C18 H18 119.8 . . ?
O1 C19 O2 121.2(4) . . ?
O1 C19 C20 120.3(4) . . ?
O2 C19 C20 118.5(4) . . ?
C21 C20 C25 120.5(4) . . ?
C21 C20 C19 119.5(5) . . ?
C25 C20 C19 120.0(4) . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 C26 119.8(6) . . ?
C23 C22 C26 121.6(6) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 C27 119.6(4) . . ?
C25 C24 C27 120.7(4) . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
O3 C26 O4 124.6(8) . . ?
O3 C26 C22 117.8(8) . . ?
O4 C26 C22 117.6(8) . . ?
O5 C27 O6 125.7(5) . . ?
O5 C27 C24 117.5(5) . . ?
O6 C27 C24 116.7(4) . . ?
 
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
C5 N1 C1 C2 -0.8(11) . . . . ?
Nd1 N1 C1 C2 176.9(7) . . . . ?
C5 N1 C1 C18 -178.3(6) . . . . ?
Nd1 N1 C1 C18 -0.6(8) . . . . ?
N1 C1 C2 C3 3.5(15) . . . . ?
C18 C1 C2 C3 -179.1(10) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C1 N1 C5 C4 -2.5(11) . . . . ?
Nd1 N1 C5 C4 179.9(7) . . . . ?
C1 N1 C5 C6 178.7(6) . . . . ?
Nd1 N1 C5 C6 1.1(9) . . . . ?
C3 C4 C5 N1 2.8(18) . . . . ?
C3 C4 C5 C6 -178.5(13) . . . . ?
C7 N2 C6 C5 172.4(7) . . . . ?
Nd1 N2 C6 C5 1.9(9) . . . . ?
N1 C5 C6 N2 -2.0(11) . . . . ?
C4 C5 C6 N2 179.3(8) . . . . ?
C6 N2 C7 C8 -125.8(7) . . . . ?
Nd1 N2 C7 C8 44.9(8) . . . . ?
C9 N3 C8 C7 -131.0(7) . . . . ?
Nd1 N3 C8 C7 38.1(7) . . . . ?
N2 C7 C8 N3 -52.7(9) . . . . ?
C8 N3 C9 C10 175.2(5) . . . . ?
Nd1 N3 C9 C10 6.5(8) . . . . ?
C14 N4 C10 C11 0.6(8) . . . . ?
Nd1 N4 C10 C11 169.7(5) . . . . ?
C14 N4 C10 C9 -177.2(5) . . . . ?
Nd1 N4 C10 C9 -8.0(7) . . . . ?
N3 C9 C10 N4 1.3(9) . . . . ?
N3 C9 C10 C11 -176.4(6) . . . . ?
N4 C10 C11 C12 -1.0(11) . . . . ?
C9 C10 C11 C12 176.6(7) . . . . ?
C10 C11 C12 C13 2.5(13) . . . . ?
C11 C12 C13 C14 -3.5(12) . . . . ?
C10 N4 C14 C13 -1.8(8) . . . . ?
Nd1 N4 C14 C13 -170.6(5) . . . . ?
C10 N4 C14 C15 179.7(5) . . . . ?
Nd1 N4 C14 C15 10.8(6) . . . . ?
C12 C13 C14 N4 3.1(10) . . . . ?
C12 C13 C14 C15 -178.4(7) . . . . ?
C16 N5 C15 C14 178.7(5) . . . . ?
Nd1 N5 C15 C14 4.7(7) . . . . ?
N4 C14 C15 N5 -10.2(8) . . . . ?
C13 C14 C15 N5 171.2(6) . . . . ?
C15 N5 C16 C17 -128.3(7) . . . . ?
Nd1 N5 C16 C17 46.0(7) . . . . ?
C18 N6 C17 C16 -132.2(7) . . . . ?
Nd1 N6 C17 C16 40.4(7) . . . . ?
N5 C16 C17 N6 -54.4(8) . . . . ?
C17 N6 C18 C1 -179.5(6) . . . . ?
Nd1 N6 C18 C1 8.2(9) . . . . ?
C2 C1 C18 N6 177.5(8) . . . . ?
N1 C1 C18 N6 -4.9(10) . . . . ?
Nd1 O1 C19 O2 -13.3(6) . . . . ?
Nd1 O1 C19 C20 167.3(4) . . . . ?
Nd1 O2 C19 O1 13.1(6) . . . . ?
Nd1 O2 C19 C20 -167.5(4) . . . . ?
O1 C19 C20 C21 -144.5(6) . . . . ?
O2 C19 C20 C21 36.1(7) . . . . ?
O1 C19 C20 C25 35.4(7) . . . . ?
O2 C19 C20 C25 -144.0(5) . . . . ?
C25 C20 C21 C22 -2.7(8) . . . . ?
C19 C20 C21 C22 177.2(5) . . . . ?
C20 C21 C22 C23 3.0(9) . . . . ?
C20 C21 C22 C26 -177.4(7) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C26 C22 C23 C24 179.3(7) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C22 C23 C24 C27 175.8(5) . . . . ?
C23 C24 C25 C20 1.6(7) . . . . ?
C27 C24 C25 C20 -175.4(4) . . . . ?
C21 C20 C25 C24 0.3(7) . . . . ?
C19 C20 C25 C24 -179.5(4) . . . . ?
C21 C22 C26 O3 7.8(14) . . . . ?
C23 C22 C26 O3 -172.5(9) . . . . ?
C21 C22 C26 O4 -172.8(9) . . . . ?
C23 C22 C26 O4 6.8(14) . . . . ?
Nd1 O6 C27 O5 -97.6(7) 18_546 . . . ?
Nd1 O6 C27 C24 78.6(7) 18_546 . . . ?
C23 C24 C27 O5 19.5(6) . . . . ?
C25 C24 C27 O5 -163.5(4) . . . . ?
C23 C24 C27 O6 -157.0(4) . . . . ?
C25 C24 C27 O6 20.0(6) . . . . ?

loop_
  _platon_squeeze_void_nr                          
  _platon_squeeze_void_average_x                   
  _platon_squeeze_void_average_y                   
  _platon_squeeze_void_average_z                   
  _platon_squeeze_void_volume                      
  _platon_squeeze_void_count_electrons             
  _platon_squeeze_void_content                     
   1 -0.022 -0.014 -0.002      6751      1995 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

 
_refine_diff_density_max    0.609
_refine_diff_density_min   -0.747
_refine_diff_density_rms    0.074




