#------------------------------------------------------------------------------
#$Date: 2017-07-18 04:18:12 +0300 (Tue, 18 Jul 2017) $
#$Revision: 198766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7120457
loop_
_publ_author_name
'Chen, Yao'
'Wojtas, Lukasz'
'Ma, Shengqian'
'Zaworotko, Michael'
'Zhang, Zhenjie'
_publ_section_title
;
 Post-Synthetic Transformation of a Novel Zn(II) Polyhedral Coordination
 Network into a New Supramolecular Isomer of HKUST-1
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04958G
_journal_year                    2017
_chemical_formula_sum            'C7.67 H2.89 Cu Fe0.06 N0.22 O7.18 S0.11'
_chemical_formula_weight         283.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   18.510(5)
_cell_length_b                   18.510(5)
_cell_length_c                   30.287(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8987(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  Bruker-AXS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18132
_diffrn_reflns_theta_full        50.42
_diffrn_reflns_theta_max         50.42
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3362
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.3033
_reflns_number_gt                1274
_reflns_number_total             1719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04958g2.cif
_cod_data_source_block           porph
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7120457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu6 Cu 0.52526(6) 1.47474(6) 0.46325(8) 0.0883(10) Uani 1 2 d S . .
Cu7 Cu 0.66489(14) 1.75721(14) 0.2500 0.1015(10) Uani 1 2 d S . .
O6 O 0.5184(5) 1.6283(5) 0.5029(4) 0.111(3) Uani 1 1 d . . .
O2 O 0.6682(13) 1.6453(9) 0.2500 0.204(8) Uani 1 2 d S . .
O3 O 0.6569(6) 1.7675(5) 0.3126(3) 0.125(3) Uani 1 1 d . . .
O5 O 0.5616(5) 1.5888(5) 0.4423(3) 0.110(2) Uani 1 1 d . . .
O1 O 0.7840(7) 1.8314(7) 0.2500 0.110(3) Uani 1 2 d S . .
O4 O 0.5451(10) 1.7060(11) 0.2500 0.169(6) Uani 1 2 d S . .
C3 C 0.8192(13) 1.9096(6) 0.2500 0.084(5) Uani 1 4 d S . .
C1 C 0.9579(7) 1.9158(14) 0.2500 0.100(6) Uani 1 4 d S . .
H1 H 0.9283 1.8566 0.2500 0.119 Uiso 1 4 calc SR . .
C4 C 0.511(2) 1.7555(11) 0.2500 0.154(12) Uani 1 4 d S . .
C12 C 0.5471(8) 1.6391(7) 0.4651(5) 0.097(3) Uani 1 1 d . . .
C2 C 0.9109(15) 1.9554(8) 0.2500 0.101(6) Uani 1 4 d S . .
C11 C 0.5566(9) 1.7783(4) 0.4635(6) 0.095(4) Uani 1 2 d S . .
H11 H 0.5367 1.7684 0.4930 0.114 Uiso 1 2 calc SR . .
C9 C 0.6023(7) 1.7346(6) 0.4003(4) 0.096(3) Uani 1 1 d . . .
H9 H 0.6135 1.6957 0.3858 0.115 Uiso 1 1 calc R . .
Fe1 Fe 1.0000 2.0000 0.5000 0.146(4) Uani 0.67 12 d SPD . 1
C5 C 0.419(2) 1.7096(11) 0.2500 0.165(14) Uani 1 4 d S . .
C6 C 0.3739(11) 1.748(2) 0.2500 0.21(2) Uani 1 4 d S . .
H6 H 0.4035 1.8070 0.2500 0.247 Uiso 1 4 calc SR . .
O7 O 0.5661(4) 1.4339(4) 0.4085(5) 0.169(6) Uani 1 2 d S . .
C8 C 0.6178(10) 1.8089(5) 0.3789(6) 0.107(5) Uani 1 2 d S . .
C10 C 0.5711(6) 1.7202(6) 0.4420(4) 0.089(3) Uani 1 1 d . . .
C7 C 0.6466(11) 1.8233(5) 0.3304(7) 0.112(5) Uani 1 2 d S . .
S5 S 0.7402(8) 1.4805(17) 0.3519(11) 0.170(11) Uiso 0.22 2 d SPDU . 1
N1 N 1.0000 1.8915(11) 0.5000 0.16(3) Uiso 0.22 2 d SPD . 1
N2 N 0.935(5) 1.968(2) 0.4431(16) 0.17(3) Uiso 0.22 2 d SPD . 1
C16 C 0.8974(17) 1.8888(17) 0.4236(17) 0.18(3) Uiso 0.22 1 d PD . 1
C15 C 0.9115(10) 1.823(2) 0.4337(13) 0.13(3) Uiso 0.22 2 d SPD . 1
C13 C 0.978(2) 1.761(3) 0.4811(8) 0.16(3) Uiso 0.22 1 d PD . 1
H13 H 0.9604 1.7112 0.4650 0.196 Uiso 0.22 1 calc PR . 1
C14 C 0.9609(11) 1.826(2) 0.4696(10) 0.14(2) Uiso 0.22 1 d PD . 1
C18 C 0.8688(9) 1.7376(17) 0.4130(11) 0.19(3) Uiso 0.22 2 d SPDU A 1
C19 C 0.9039(7) 1.720(2) 0.3772(13) 0.20(4) Uiso 0.11 1 d PDU A 1
H19 H 0.9553 1.7626 0.3654 0.239 Uiso 0.11 1 calc PR A 1
C20 C 0.8646(9) 1.642(3) 0.3585(15) 0.20(4) Uiso 0.11 1 d PDU A 1
H20 H 0.8889 1.6299 0.3339 0.236 Uiso 0.11 1 calc PR A 1
C21 C 0.7900(9) 1.5801(18) 0.3757(14) 0.17(3) Uiso 0.22 2 d SPDU A 1
C22 C 0.7549(18) 1.5974(15) 0.4115(14) 0.15(3) Uiso 0.11 1 d PDU . 1
H22 H 0.7036 1.5550 0.4233 0.183 Uiso 0.11 1 calc PR . 1
C23 C 0.7942(18) 1.6760(18) 0.4301(12) 0.17(3) Uiso 0.11 1 d PDU . 1
H23 H 0.7699 1.6877 0.4548 0.206 Uiso 0.11 1 calc PR . 1
C17 C 0.849(3) 1.8877(17) 0.386(2) 0.28(8) Uiso 0.22 1 d PD . 1
H17 H 0.8213 1.8437 0.3655 0.341 Uiso 0.22 1 calc PR . 1
O11 O 0.9507(15) 1.901(3) 0.4632(16) 0.229(19) Uiso 0.50 2 d SP . 1
O10 O 0.701(4) 1.484(4) 0.3096(15) 0.12(2) Uiso 0.11 1 d PD . 1
O8 O 0.807(3) 1.458(4) 0.344(3) 0.20(3) Uiso 0.11 1 d PDU . 1
O9 O 0.679(3) 1.420(3) 0.3844(19) 0.16(3) Uiso 0.11 1 d PD . 1
O13 O 0.3333 1.6667 0.518(3) 0.135(19) Uiso 0.50 6 d SP . .
O18 O 0.469(5) 1.939(9) 0.173(6) 0.24(6) Uiso 0.25 2 d SP . .
O14 O 0.3091(19) 1.6909(19) 0.558(2) 0.18(3) Uiso 0.25 2 d SP . .
O19 O 0.481(6) 1.962(12) 0.208(7) 0.20(7) Uiso 0.13 2 d SP . .
O17 O 0.539(6) 1.999(6) 0.175(3) 0.14(3) Uiso 0.13 1 d P . .
O12 O 0.3333 1.6667 0.388(12) 0.24(13) Uiso 0.12 6 d SP . .
O16 O 0.452(3) 1.903(6) 0.164(2) 0.14(2) Uiso 0.25 2 d SP . .
O15 O 0.423(3) 1.846(7) 0.179(4) 0.12(3) Uiso 0.13 2 d SP . .
O20 O 0.869(6) 1.934(3) 0.370(3) 0.22(3) Uiso 0.25 2 d SP B 4
O21 O 0.906(5) 1.720(6) 0.333(3) 0.31(4) Uiso 0.25 1 d P . 2
O22 O 0.938(5) 1.875(11) 0.368(6) 0.21(6) Uiso 0.13 2 d SP C 2
O23 O 0.3333 1.6667 0.494(8) 0.12(7) Uiso 0.12 6 d SP . .
O24 O 0.780(3) 1.560(6) 0.293(3) 0.12(3) Uiso 0.13 2 d SP . 2
O25 O 0.602(6) 1.398(6) 0.2500 0.17(6) Uiso 0.13 4 d SP D 2
O27 O 0.729(4) 1.459(9) 0.314(5) 0.16(4) Uiso 0.13 2 d SP . 2
O26 O 0.691(5) 1.525(5) 0.314(3) 0.13(2) Uiso 0.13 1 d P E 2
O28 O 1.0000 1.773(11) 0.5000 0.23(7) Uiso 0.13 2 d SP F 2
O29 O 0.898(4) 1.795(8) 0.393(4) 0.15(4) Uiso 0.13 2 d SP C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Cu Cu -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1340 3.1970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Cu6 O6 88.2(5) 10_466 13_686
O6 Cu6 O5 89.2(3) 10_466 .
O6 Cu6 O5 165.6(4) 13_686 .
O6 Cu6 O5 165.6(4) 10_466 22_775
O6 Cu6 O5 89.2(3) 13_686 22_775
O5 Cu6 O5 89.7(5) . 22_775
O6 Cu6 O7 96.4(4) 10_466 .
O6 Cu6 O7 96.4(4) 13_686 .
O5 Cu6 O7 98.0(4) . .
O5 Cu6 O7 98.0(4) 22_775 .
O6 Cu6 Cu6 82.0(3) 10_466 13_686
O6 Cu6 Cu6 82.0(3) 13_686 13_686
O5 Cu6 Cu6 83.6(3) . 13_686
O5 Cu6 Cu6 83.6(3) 22_775 13_686
O7 Cu6 Cu6 177.8(5) . 13_686
O3 Cu7 O3 162.4(6) 16_556 .
O3 Cu7 O4 85.5(3) 16_556 .
O3 Cu7 O4 85.5(3) . .
O3 Cu7 O1 92.7(3) 16_556 .
O3 Cu7 O1 92.7(3) . .
O4 Cu7 O1 167.2(6) . .
O3 Cu7 O2 98.0(3) 16_556 .
O3 Cu7 O2 98.0(3) . .
O4 Cu7 O2 96.2(8) . .
O1 Cu7 O2 96.6(7) . .
O3 Cu7 Cu7 82.1(3) 16_556 9_585
O3 Cu7 Cu7 82.1(3) . 9_585
O4 Cu7 Cu7 85.2(5) . 9_585
O1 Cu7 Cu7 81.9(3) . 9_585
O2 Cu7 Cu7 178.5(6) . 9_585
C12 O6 Cu6 125.5(7) . 13_686
C7 O3 Cu7 123.7(11) . .
C12 O5 Cu6 121.2(8) . .
C3 O1 Cu7 124.8(11) . .
C4 O4 Cu7 118.7(19) . .
O1 C3 O1 126.5(19) . 9_585
O1 C3 C2 116.8(10) . .
O1 C3 C2 116.8(10) 9_585 .
C2 C1 C2 126(3) . 3_885
C2 C1 H1 117.2 . .
C2 C1 H1 117.2 3_885 .
O4 C4 O4 132(3) . 9_585
O4 C4 C5 113.9(16) . .
O4 C4 C5 113.9(16) 9_585 .
O6 C12 O5 127.3(11) . .
O6 C12 C10 118.7(10) . .
O5 C12 C10 114.0(13) . .
C1 C2 C1 114(3) 14_586 .
C1 C2 C3 122.8(12) 14_586 .
C1 C2 C3 122.8(12) . .
C10 C11 C10 120.6(16) 24_585 .
C10 C11 H11 119.7 24_585 .
C10 C11 H11 119.7 . .
C10 C9 C8 118.5(12) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
O11 Fe1 O11 90(2) 13_796 15_466
O11 Fe1 O11 90(2) 13_796 17_766
O11 Fe1 O11 90(2) 15_466 17_766
O11 Fe1 O11 90(2) 13_796 5_585
O11 Fe1 O11 90(2) 15_466 5_585
O11 Fe1 O11 179.999(7) 17_766 5_585
O11 Fe1 O11 179.998(6) 13_796 .
O11 Fe1 O11 90(2) 15_466 .
O11 Fe1 O11 90(2) 17_766 .
O11 Fe1 O11 90(2) 5_585 .
O11 Fe1 O11 90(2) 13_796 3_885
O11 Fe1 O11 179.999(13) 15_466 3_885
O11 Fe1 O11 90(2) 17_766 3_885
O11 Fe1 O11 90(2) 5_585 3_885
O11 Fe1 O11 90(2) . 3_885
O11 Fe1 N1 44.9(10) 13_796 13_796
O11 Fe1 N1 90.002(6) 15_466 13_796
O11 Fe1 N1 135.1(10) 17_766 13_796
O11 Fe1 N1 44.9(10) 5_585 13_796
O11 Fe1 N1 135.1(10) . 13_796
O11 Fe1 N1 89.999(9) 3_885 13_796
O11 Fe1 N1 89.999(15) 13_796 5_585
O11 Fe1 N1 44.9(10) 15_466 5_585
O11 Fe1 N1 135.1(10) 17_766 5_585
O11 Fe1 N1 44.9(10) 5_585 5_585
O11 Fe1 N1 90.000(17) . 5_585
O11 Fe1 N1 135.1(10) 3_885 5_585
N1 Fe1 N1 60.003(11) 13_796 5_585
O11 Fe1 N1 44.9(10) 13_796 3_885
O11 Fe1 N1 135.1(10) 15_466 3_885
O11 Fe1 N1 89.997(12) 17_766 3_885
O11 Fe1 N1 90.003(12) 5_585 3_885
O11 Fe1 N1 135.1(10) . 3_885
O11 Fe1 N1 44.9(10) 3_885 3_885
N1 Fe1 N1 59.998(10) 13_796 3_885
N1 Fe1 N1 120.001(7) 5_585 3_885
O11 Fe1 N1 135.1(10) 13_796 15_466
O11 Fe1 N1 44.9(10) 15_466 15_466
O11 Fe1 N1 90.001(12) 17_766 15_466
O11 Fe1 N1 90.000(12) 5_585 15_466
O11 Fe1 N1 44.9(10) . 15_466
O11 Fe1 N1 135.1(10) 3_885 15_466
N1 Fe1 N1 120.001(9) 13_796 15_466
N1 Fe1 N1 59.998(7) 5_585 15_466
N1 Fe1 N1 179.995(3) 3_885 15_466
O11 Fe1 N1 135.1(10) 13_796 .
O11 Fe1 N1 89.998(9) 15_466 .
O11 Fe1 N1 44.9(10) 17_766 .
O11 Fe1 N1 135.1(10) 5_585 .
O11 Fe1 N1 44.9(10) . .
O11 Fe1 N1 90.001(6) 3_885 .
N1 Fe1 N1 179.997(19) 13_796 .
N1 Fe1 N1 120.00(2) 5_585 .
N1 Fe1 N1 120.000(12) 3_885 .
N1 Fe1 N1 60.000(4) 15_466 .
O11 Fe1 N1 90.001(18) 13_796 17_766
O11 Fe1 N1 135.1(10) 15_466 17_766
O11 Fe1 N1 44.9(10) 17_766 17_766
O11 Fe1 N1 135.1(10) 5_585 17_766
O11 Fe1 N1 90.000(13) . 17_766
O11 Fe1 N1 44.9(10) 3_885 17_766
N1 Fe1 N1 120.000(5) 13_796 17_766
N1 Fe1 N1 179.994(6) 5_585 17_766
N1 Fe1 N1 60.002(7) 3_885 17_766
N1 Fe1 N1 119.999(4) 15_466 17_766
N1 Fe1 N1 59.998(6) . 17_766
C6 C5 C6 114(4) . 14_476
C6 C5 C4 122.8(19) . .
C6 C5 C4 122.8(19) 14_476 .
C5 C6 C5 126(4) . 3_785
C5 C6 H6 117.2 . .
C5 C6 H6 117.2 3_785 .
C9 C8 C9 121.2(17) 24_585 .
C9 C8 C7 119.3(9) 24_585 .
C9 C8 C7 119.3(9) . .
C9 C10 C11 120.6(11) . .
C9 C10 C12 120.8(10) . .
C11 C10 C12 118.6(12) . .
O3 C7 O3 126.9(19) . 24_585
O3 C7 C8 116.6(9) . .
O3 C7 C8 116.6(9) 24_585 .
O10 S5 O10 61(5) 20 .
O10 S5 O9 113(2) 20 20
O10 S5 O9 142(3) . 20
O10 S5 O9 142(3) 20 .
O10 S5 O9 113(3) . .
O9 S5 O9 46(5) 20 .
O10 S5 O8 52(5) 20 .
O10 S5 O8 111(3) . .
O9 S5 O8 65(5) 20 .
O9 S5 O8 109(3) . .
O10 S5 O8 111(3) 20 20
O10 S5 O8 52(5) . 20
O9 S5 O8 109(3) 20 20
O9 S5 O8 65(5) . 20
O8 S5 O8 146(5) . 20
O10 S5 C21 108(2) 20 .
O10 S5 C21 108(2) . .
O9 S5 C21 109(2) 20 .
O9 S5 C21 109(2) . .
O8 S5 C21 107(2) . .
O8 S5 C21 107(2) 20 .
C14 N1 C14 106(4) . 12_766
C14 N1 O11 62(2) . .
C14 N1 O11 168(3) 12_766 .
C14 N1 O11 168(3) . 17_766
C14 N1 O11 62(2) 12_766 17_766
O11 N1 O11 130(4) . 17_766
C14 N1 Fe1 127.0(18) . .
C14 N1 Fe1 127.0(18) 12_766 .
O11 N1 Fe1 64.9(19) . .
O11 N1 Fe1 64.9(19) 17_766 .
C16 N2 C16 105(4) 24_585 .
C16 N2 O11 62(3) 24_585 5_585
C16 N2 O11 163(5) . 5_585
C16 N2 O11 163(5) 24_585 .
C16 N2 O11 62(3) . .
O11 N2 O11 129(4) 5_585 .
C16 N2 N2 141(4) 24_585 3_885
C16 N2 N2 89(3) . 3_885
O11 N2 N2 108(3) 5_585 3_885
O11 N2 N2 54(4) . 3_885
C16 N2 N2 89(3) 24_585 5_585
C16 N2 N2 141(4) . 5_585
O11 N2 N2 54(4) 5_585 5_585
O11 N2 N2 108(3) . 5_585
N2 N2 N2 60.000(13) 3_885 5_585
C16 N2 Fe1 126(2) 24_585 .
C16 N2 Fe1 126(2) . .
O11 N2 Fe1 64.7(19) 5_585 .
O11 N2 Fe1 64.7(19) . .
N2 N2 Fe1 64(2) 3_885 .
N2 N2 Fe1 64(2) 5_585 .
N2 C16 C15 127(4) . .
N2 C16 C17 109(3) . .
C15 C16 C17 123(2) . .
N2 C16 O11 63(2) . .
C15 C16 O11 64(3) . .
C17 C16 O11 173(3) . .
N2 C16 C14 101(4) . 20
C15 C16 C14 52.2(12) . 20
C17 C16 C14 129(2) . 20
O11 C16 C14 55(3) . 20
N2 C16 C16 91(3) . 20
C15 C16 C16 51.6(11) . 20
C17 C16 C16 128.4(18) . 20
O11 C16 C16 54.4(15) . 20
C14 C16 C16 90.4(10) 20 20
C14 C15 C14 78(2) . 20
C14 C15 C16 122(4) . .
C14 C15 C16 75.5(19) 20 .
C14 C15 C16 75.5(19) . 20
C14 C15 C16 122(4) 20 20
C16 C15 C16 77(2) . 20
C14 C15 C18 111(2) . .
C14 C15 C18 111(2) 20 .
C16 C15 C18 126(2) . .
C16 C15 C18 126(2) 20 .
C14 C15 O11 61(2) . .
C14 C15 O11 61(3) 20 .
C16 C15 O11 61(3) . .
C16 C15 O11 61(3) 20 .
C18 C15 O11 169(3) . .
C13 C13 C14 107.7(13) 12_766 .
C13 C13 H13 126.1 12_766 .
C14 C13 H13 126.1 . .
N1 C14 C15 127(3) . .
N1 C14 C13 109(3) . .
C15 C14 C13 124(2) . .
N1 C14 O11 63(2) . .
C15 C14 O11 64(3) . .
C13 C14 O11 172(3) . .
N1 C14 C16 96(2) . 20
C15 C14 C16 52.3(12) . 20
C13 C14 C16 129(2) . 20
O11 C14 C16 55(2) . 20
N1 C14 C14 95.1(11) . 20
C15 C14 C14 51.0(11) . 20
C13 C14 C14 129.7(18) . 20
O11 C14 C14 54.1(13) . 20
C16 C14 C14 89.6(10) 20 20
C23 C18 C19 119.8(7) . .
C23 C18 C15 119.6(8) . .
C19 C18 C15 120.6(7) . .
C18 C19 C20 120.3(6) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 119.9(7) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 119.8(7) . .
C20 C21 S5 119.8(15) . .
C22 C21 S5 120.4(15) . .
C21 C22 C23 120.3(6) . .
C21 C22 C20 50.5(13) . 20
C23 C22 C20 90.3(5) . 20
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C20 C22 H22 129.3 20 .
C18 C23 C22 119.9(7) . .
C18 C23 C19 50.7(14) . 20
C22 C23 C19 89.7(5) . 20
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C19 C23 H23 129.6 20 .
C17 C17 C16 107.4(12) 24_585 .
C17 C17 H17 126.3 24_585 .
C16 C17 H17 126.3 . .
C16 O11 C16 71(3) 20 .
C16 O11 C14 69.8(18) 20 .
C16 O11 C14 110(3) . .
C16 O11 C14 110(3) 20 20
C16 O11 C14 69.8(19) . 20
C14 O11 C14 72(3) . 20
C16 O11 N1 101.0(13) 20 .
C16 O11 N1 165(4) . .
C14 O11 N1 55.2(15) . .
C14 O11 N1 102(3) 20 .
C16 O11 N1 165(4) 20 15_466
C16 O11 N1 101.0(13) . 15_466
C14 O11 N1 102(3) . 15_466
C14 O11 N1 55.2(16) 20 15_466
N1 O11 N1 84(3) . 15_466
C16 O11 N2 55.2(16) 20 3_885
C16 O11 N2 97(4) . 3_885
C14 O11 N2 105(3) . 3_885
C14 O11 N2 163(4) 20 3_885
N1 O11 N2 89(3) . 3_885
N1 O11 N2 140(4) 15_466 3_885
C16 O11 N2 97(4) 20 .
C16 O11 N2 55.2(16) . .
C14 O11 N2 163(4) . .
C14 O11 N2 105(3) 20 .
N1 O11 N2 140(4) . .
N1 O11 N2 89(3) 15_466 .
N2 O11 N2 72(7) 3_885 .
C16 O11 C15 54.9(19) 20 .
C16 O11 C15 54.9(19) . .
C14 O11 C15 54.8(18) . .
C14 O11 C15 54.8(18) 20 .
N1 O11 C15 110(3) . .
N1 O11 C15 110(3) 15_466 .
N2 O11 C15 110(3) 3_885 .
N2 O11 C15 110(3) . .
C16 O11 Fe1 125(3) 20 .
C16 O11 Fe1 125(3) . .
C14 O11 Fe1 125(3) . .
C14 O11 Fe1 125(3) 20 .
N1 O11 Fe1 70(2) . .
N1 O11 Fe1 70(2) 15_466 .
N2 O11 Fe1 70(2) 3_885 .
N2 O11 Fe1 70(2) . .
C15 O11 Fe1 180(3) . .
O8 O10 S5 65(2) 20 .
O8 O10 O10 121(2) 20 20
S5 O10 O10 59(3) . 20
O10 O8 S5 64(3) 20 .
O10 O8 O9 117(4) 20 20
S5 O8 O9 57(3) . 20
O9 O9 S5 67(3) 20 .
O9 O9 O8 121.9(19) 20 20
S5 O9 O8 58(2) . 20
O9 O9 O9 120.00(5) 20 22_775
S5 O9 O9 139(2) . 22_775
O8 O9 O9 94(2) 20 22_775
O23 O13 O14 147(3) . .
O23 O13 O14 147(3) . 5_475
O14 O13 O14 56(5) . 5_475
O23 O13 O14 147(3) . 3_785
O14 O13 O14 56(5) . 3_785
O14 O13 O14 56(5) 5_475 3_785
O16 O18 O19 133(10) . .
O16 O18 O17 138(10) . 20_455
O19 O18 O17 73(10) . 20_455
O16 O18 O17 138(10) . .
O19 O18 O17 73(10) . .
O17 O18 O17 74(10) 20_455 .
O16 O18 O15 32(10) . .
O19 O18 O15 101(10) . .
O17 O18 O15 142(7) 20_455 .
O17 O18 O15 142(7) . .
O14 O14 O14 60.00(3) 5_475 3_785
O14 O14 O13 62(2) 5_475 .
O14 O14 O13 62(2) 3_785 .
O18 O19 O17 56(10) . 20_455
O18 O19 O17 56(10) . .
O17 O19 O17 63(10) 20_455 .
O18 O19 O16 16(10) . .
O17 O19 O16 69(10) 20_455 .
O17 O19 O16 69(10) . .
O18 O17 O19 51(10) . .
O18 O17 O17 53(6) . 20_455
O19 O17 O17 58(6) . 20_455
O18 O17 O16 14(7) . .
O19 O17 O16 62(10) . .
O17 O17 O16 65(3) 20_455 .
O18 O16 O15 128(10) . .
O18 O16 O19 30(10) . .
O15 O16 O19 98(10) . .
O18 O16 O17 28(9) . .
O15 O16 O17 135(8) . .
O19 O16 O17 49(6) . .
O18 O16 O17 28(9) . 20_455
O15 O16 O17 135(8) . 20_455
O19 O16 O17 49(6) . 20_455
O17 O16 O17 50(6) . 20_455
O16 O15 O18 19(10) . .
O26 O24 O26 114(9) 20 .
O26 O24 O27 61(5) 20 .
O26 O24 O27 61(5) . .
O26 O27 O26 103(9) 20 .
O26 O27 O24 54(5) 20 .
O26 O27 O24 54(5) . .
O24 O26 O27 65(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu6 O6 1.950(8) 10_466
Cu6 O6 1.950(8) 13_686
Cu6 O5 1.973(8) .
Cu6 O5 1.973(8) 22_775
Cu6 O7 2.113(13) .
Cu6 Cu6 2.753(4) 13_686
Cu7 O3 1.919(10) 16_556
Cu7 O3 1.919(10) .
Cu7 O4 1.927(16) .
Cu7 O1 1.928(12) .
Cu7 O2 2.102(12) .
Cu7 Cu7 2.785(4) 9_585
O6 C12 1.235(14) .
O6 Cu6 1.950(8) 13_686
O3 C7 1.261(12) .
O5 C12 1.291(14) .
O1 C3 1.257(13) .
O4 C4 1.348(19) .
C3 O1 1.257(13) 9_585
C3 C2 1.47(3) .
C1 C2 1.391(16) .
C1 C2 1.391(16) 3_885
C1 H1 0.9500 .
C4 O4 1.348(19) 9_585
C4 C5 1.47(4) .
C12 C10 1.507(16) .
C2 C1 1.391(16) 14_586
C11 C10 1.392(13) 24_585
C11 C10 1.392(13) .
C11 H11 0.9500 .
C9 C10 1.360(16) .
C9 C8 1.413(13) .
C9 H9 0.9500 .
Fe1 O11 1.93(5) 13_796
Fe1 O11 1.93(5) 15_466
Fe1 O11 1.93(5) 17_766
Fe1 O11 1.93(5) 5_585
Fe1 O11 1.93(5) .
Fe1 O11 1.93(5) 3_885
Fe1 N1 2.01(2) 13_796
Fe1 N1 2.01(2) 5_585
Fe1 N1 2.01(2) 3_885
Fe1 N1 2.01(2) 15_466
Fe1 N1 2.01(2) .
Fe1 N1 2.01(2) 17_766
C5 C6 1.34(2) .
C5 C6 1.34(2) 14_476
C6 C5 1.34(2) 3_785
C6 H6 0.9500 .
C8 C9 1.413(13) 24_585
C8 C7 1.54(3) .
C7 O3 1.261(12) 24_585
S5 O10 1.491(19) 20
S5 O10 1.491(19) .
S5 O9 1.498(19) 20
S5 O9 1.498(19) .
S5 O8 1.503(19) .
S5 O8 1.503(19) 20
S5 C21 1.752(17) .
N1 C14 1.40(2) .
N1 C14 1.40(2) 12_766
N1 O11 1.51(4) .
N1 O11 1.51(4) 17_766
N2 C16 1.40(2) 24_585
N2 C16 1.40(2) .
N2 O11 1.52(4) 5_585
N2 O11 1.52(4) .
N2 N2 1.79(13) 3_885
N2 N2 1.79(13) 5_585
C16 C15 1.40(2) .
C16 C17 1.44(2) .
C16 O11 1.50(6) .
C16 C14 1.72(4) 20
C16 C16 1.74(5) 20
C15 C14 1.40(2) .
C15 C14 1.40(2) 20
C15 C16 1.40(2) 20
C15 C18 1.507(18) .
C15 O11 1.54(6) .
C13 C13 1.35(2) 12_766
C13 C14 1.43(2) .
C13 H13 0.9500 .
C14 O11 1.50(5) .
C14 C16 1.72(4) 20
C14 C14 1.76(5) 20
C18 C23 1.378(9) .
C18 C19 1.382(9) .
C19 C20 1.382(10) .
C19 H19 0.9500 .
C20 C21 1.378(9) .
C20 H20 0.9500 .
C21 C22 1.381(9) .
C22 C23 1.381(10) .
C22 C20 1.75(5) 20
C22 H22 0.9500 .
C23 C19 1.75(5) 20
C23 H23 0.9500 .
C17 C17 1.35(2) 24_585
C17 H17 0.9500 .
O11 C16 1.50(6) 20
O11 C14 1.50(5) 20
O11 N1 1.51(4) 15_466
O11 N2 1.52(4) 3_885
O10 O8 1.31(11) 20
O10 O10 1.52(13) 20
O8 O10 1.31(11) 20
O8 O9 1.62(10) 20
O9 O9 1.17(12) 20
O9 O8 1.62(10) 20
O9 O9 1.82(9) 22_775
O13 O23 0.7(2) .
O13 O14 1.44(7) .
O13 O14 1.44(7) 5_475
O13 O14 1.44(7) 3_785
O18 O16 0.63(17) .
O18 O19 1.1(2) .
O18 O17 1.21(11) 20_455
O18 O17 1.21(11) .
O18 O15 1.50(17) .
O14 O14 1.35(11) 5_475
O14 O14 1.35(11) 3_785
O19 O17 1.40(18) 20_455
O19 O17 1.40(18) .
O19 O16 1.6(2) .
O17 O17 1.46(17) 20_455
O17 O16 1.73(13) .
O16 O15 1.03(10) .
O16 O17 1.73(13) 20_455
O21 O21 1.70(16) 20
O22 O29 1.49(18) .
O24 O26 1.56(9) 20
O24 O26 1.56(9) .
O24 O27 1.74(17) .
O27 O26 1.69(12) 20
O27 O26 1.69(12) .
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_4
O3 Cu7 O3 C7 -19(3) 16_556 .
O4 Cu7 O3 C7 -78.8(13) . .
O1 Cu7 O3 C7 88.5(12) . .
O2 Cu7 O3 C7 -174.5(13) . .
Cu7 Cu7 O3 C7 7.0(12) 9_585 .
O6 Cu6 O5 C12 -86.0(9) 10_466 .
O6 Cu6 O5 C12 -6.1(19) 13_686 .
O5 Cu6 O5 C12 79.7(9) 22_775 .
O7 Cu6 O5 C12 177.7(9) . .
Cu6 Cu6 O5 C12 -3.9(8) 13_686 .
O3 Cu7 O1 C3 81.6(3) 16_556 .
O3 Cu7 O1 C3 -81.6(3) . .
O4 Cu7 O1 C3 0.0 . .
O2 Cu7 O1 C3 180.0 . .
Cu7 Cu7 O1 C3 0.0 9_585 .
O3 Cu7 O4 C4 -82.4(3) 16_556 .
O3 Cu7 O4 C4 82.4(3) . .
O1 Cu7 O4 C4 0.0 . .
O2 Cu7 O4 C4 180.0 . .
Cu7 Cu7 O4 C4 0.0 9_585 .
Cu7 O1 C3 O1 0.0 . 9_585
Cu7 O1 C3 C2 180.0 . .
Cu7 O4 C4 O4 -0.005(1) . 9_585
Cu7 O4 C4 C5 180.0 . .
Cu6 O6 C12 O5 -7.3(18) 13_686 .
Cu6 O6 C12 C10 174.5(7) 13_686 .
Cu6 O5 C12 O6 7.8(17) . .
Cu6 O5 C12 C10 -174.0(7) . .
C2 C1 C2 C1 0.0 3_885 14_586
C2 C1 C2 C3 180.0 3_885 .
O1 C3 C2 C1 180.0 . 14_586
O1 C3 C2 C1 0.0 9_585 14_586
O1 C3 C2 C1 0.0 . .
O1 C3 C2 C1 180.0 9_585 .
O4 C4 C5 C6 180.0 . .
O4 C4 C5 C6 0.0 9_585 .
O4 C4 C5 C6 0.0 . 14_476
O4 C4 C5 C6 -180.0 9_585 14_476
C6 C5 C6 C5 0.0 14_476 3_785
C4 C5 C6 C5 180.0 . 3_785
C10 C9 C8 C9 1(2) . 24_585
C10 C9 C8 C7 -175.3(13) . .
C8 C9 C10 C11 -1.5(18) . .
C8 C9 C10 C12 175.2(12) . .
C10 C11 C10 C9 2(2) 24_585 .
C10 C11 C10 C12 -174.5(9) 24_585 .
O6 C12 C10 C9 -179.5(11) . .
O5 C12 C10 C9 2.1(15) . .
O6 C12 C10 C11 -2.7(17) . .
O5 C12 C10 C11 178.9(11) . .
Cu7 O3 C7 O3 -16(3) . 24_585
Cu7 O3 C7 C8 163.8(10) . .
C9 C8 C7 O3 -177.8(14) 24_585 .
C9 C8 C7 O3 -2(2) . .
C9 C8 C7 O3 2(2) 24_585 24_585
C9 C8 C7 O3 177.8(14) . 24_585
O11 Fe1 N1 C14 -178.9(18) 13_796 .
O11 Fe1 N1 C14 90.9(18) 15_466 .
O11 Fe1 N1 C14 -178.9(18) 17_766 .
O11 Fe1 N1 C14 1.1(18) 5_585 .
O11 Fe1 N1 C14 1.1(18) . .
O11 Fe1 N1 C14 -89.1(18) 3_885 .
N1 Fe1 N1 C14 178(100) 13_796 .
N1 Fe1 N1 C14 55.7(11) 5_585 .
N1 Fe1 N1 C14 -124.3(11) 3_885 .
N1 Fe1 N1 C14 55.7(11) 15_466 .
N1 Fe1 N1 C14 -124.3(11) 17_766 .
O11 Fe1 N1 C14 1.1(18) 13_796 12_766
O11 Fe1 N1 C14 -89.1(18) 15_466 12_766
O11 Fe1 N1 C14 1.1(18) 17_766 12_766
O11 Fe1 N1 C14 -178.9(18) 5_585 12_766
O11 Fe1 N1 C14 -178.9(18) . 12_766
O11 Fe1 N1 C14 90.9(18) 3_885 12_766
N1 Fe1 N1 C14 -2(100) 13_796 12_766
N1 Fe1 N1 C14 -124.3(11) 5_585 12_766
N1 Fe1 N1 C14 55.7(11) 3_885 12_766
N1 Fe1 N1 C14 -124.3(11) 15_466 12_766
N1 Fe1 N1 C14 55.7(11) 17_766 12_766
O11 Fe1 N1 O11 180.00(4) 13_796 .
O11 Fe1 N1 O11 90(3) 15_466 .
O11 Fe1 N1 O11 180.004(13) 17_766 .
O11 Fe1 N1 O11 0.00(4) 5_585 .
O11 Fe1 N1 O11 -90(3) 3_885 .
N1 Fe1 N1 O11 177(100) 13_796 .
N1 Fe1 N1 O11 54.7(15) 5_585 .
N1 Fe1 N1 O11 -125.4(15) 3_885 .
N1 Fe1 N1 O11 54.7(15) 15_466 .
N1 Fe1 N1 O11 -125.4(15) 17_766 .
O11 Fe1 N1 O11 -0.003(15) 13_796 17_766
O11 Fe1 N1 O11 -90(3) 15_466 17_766
O11 Fe1 N1 O11 179.999(17) 5_585 17_766
O11 Fe1 N1 O11 179.996(15) . 17_766
O11 Fe1 N1 O11 90(3) 3_885 17_766
N1 Fe1 N1 O11 -3(100) 13_796 17_766
N1 Fe1 N1 O11 -125.4(15) 5_585 17_766
N1 Fe1 N1 O11 54.6(15) 3_885 17_766
N1 Fe1 N1 O11 -125.4(15) 15_466 17_766
N1 Fe1 N1 O11 54.6(15) 17_766 17_766
O11 Fe1 N2 C16 -16(9) 13_796 24_585
O11 Fe1 N2 C16 79(6) 15_466 24_585
O11 Fe1 N2 C16 173(4) 17_766 24_585
O11 Fe1 N2 C16 -7(4) 5_585 24_585
O11 Fe1 N2 C16 164(9) . 24_585
O11 Fe1 N2 C16 -101(6) 3_885 24_585
N1 Fe1 N2 C16 -11(6) 13_796 24_585
N1 Fe1 N2 C16 45(6) 5_585 24_585
N1 Fe1 N2 C16 -67(7) 3_885 24_585
N1 Fe1 N2 C16 113(7) 15_466 24_585
N1 Fe1 N2 C16 169(6) . 24_585
N1 Fe1 N2 C16 -135(6) 17_766 24_585
O11 Fe1 N2 C16 -173(4) 13_796 .
O11 Fe1 N2 C16 -79(6) 15_466 .
O11 Fe1 N2 C16 16(9) 17_766 .
O11 Fe1 N2 C16 -164(9) 5_585 .
O11 Fe1 N2 C16 7(4) . .
O11 Fe1 N2 C16 101(6) 3_885 .
N1 Fe1 N2 C16 -169(6) 13_796 .
N1 Fe1 N2 C16 -113(7) 5_585 .
N1 Fe1 N2 C16 135(6) 3_885 .
N1 Fe1 N2 C16 -45(6) 15_466 .
N1 Fe1 N2 C16 11(6) . .
N1 Fe1 N2 C16 67(7) 17_766 .
O11 Fe1 N2 O11 -9(6) 13_796 5_585
O11 Fe1 N2 O11 86(3) 15_466 5_585
O11 Fe1 N2 O11 180.00(5) 17_766 5_585
O11 Fe1 N2 O11 171(6) . 5_585
O11 Fe1 N2 O11 -94(3) 3_885 5_585
N1 Fe1 N2 O11 -4(3) 13_796 5_585
N1 Fe1 N2 O11 52(2) 5_585 5_585
N1 Fe1 N2 O11 -60(4) 3_885 5_585
N1 Fe1 N2 O11 120(4) 15_466 5_585
N1 Fe1 N2 O11 176(3) . 5_585
N1 Fe1 N2 O11 -128(2) 17_766 5_585
O11 Fe1 N2 O11 180.00(5) 13_796 .
O11 Fe1 N2 O11 -86(3) 15_466 .
O11 Fe1 N2 O11 9(6) 17_766 .
O11 Fe1 N2 O11 -171(6) 5_585 .
O11 Fe1 N2 O11 94(3) 3_885 .
N1 Fe1 N2 O11 -176(3) 13_796 .
N1 Fe1 N2 O11 -120(4) 5_585 .
N1 Fe1 N2 O11 128(2) 3_885 .
N1 Fe1 N2 O11 -52(2) 15_466 .
N1 Fe1 N2 O11 4(3) . .
N1 Fe1 N2 O11 60(4) 17_766 .
O11 Fe1 N2 N2 120(4) 13_796 3_885
O11 Fe1 N2 N2 -146.0(7) 15_466 3_885
O11 Fe1 N2 N2 -52(2) 17_766 3_885
O11 Fe1 N2 N2 128(2) 5_585 3_885
O11 Fe1 N2 N2 -60(4) . 3_885
O11 Fe1 N2 N2 34.0(7) 3_885 3_885
N1 Fe1 N2 N2 124.0(7) 13_796 3_885
N1 Fe1 N2 N2 180.004(8) 5_585 3_885
N1 Fe1 N2 N2 67.9(14) 3_885 3_885
N1 Fe1 N2 N2 -112.1(14) 15_466 3_885
N1 Fe1 N2 N2 -56.0(7) . 3_885
N1 Fe1 N2 N2 0.000(8) 17_766 3_885
O11 Fe1 N2 N2 52(2) 13_796 5_585
O11 Fe1 N2 N2 146.1(7) 15_466 5_585
O11 Fe1 N2 N2 -120(4) 17_766 5_585
O11 Fe1 N2 N2 60(4) 5_585 5_585
O11 Fe1 N2 N2 -128(2) . 5_585
O11 Fe1 N2 N2 -34.0(7) 3_885 5_585
N1 Fe1 N2 N2 56.0(7) 13_796 5_585
N1 Fe1 N2 N2 112.1(14) 5_585 5_585
N1 Fe1 N2 N2 0.004(15) 3_885 5_585
N1 Fe1 N2 N2 180.001(13) 15_466 5_585
N1 Fe1 N2 N2 -124.0(7) . 5_585
N1 Fe1 N2 N2 -67.9(14) 17_766 5_585
C16 N2 C16 C15 -177(2) 24_585 .
O11 N2 C16 C15 -140(16) 5_585 .
O11 N2 C16 C15 -8(5) . .
N2 N2 C16 C15 40(3) 3_885 .
N2 N2 C16 C15 76(5) 5_585 .
Fe1 N2 C16 C15 -15(9) . .
C16 N2 C16 C17 11(7) 24_585 .
O11 N2 C16 C17 48(21) 5_585 .
O11 N2 C16 C17 180(2) . .
N2 N2 C16 C17 -132(2) 3_885 .
N2 N2 C16 C17 -96(3) 5_585 .
Fe1 N2 C16 C17 173(5) . .
C16 N2 C16 O11 -168(7) 24_585 .
O11 N2 C16 O11 -131(21) 5_585 .
N2 N2 C16 O11 49(2) 3_885 .
N2 N2 C16 O11 84(3) 5_585 .
Fe1 N2 C16 O11 -7(4) . .
C16 N2 C16 C14 -126(5) 24_585 20
O11 N2 C16 C14 -89(19) 5_585 20
O11 N2 C16 C14 42(3) . 20
N2 N2 C16 C14 90.6(12) 3_885 20
N2 N2 C16 C14 126(2) 5_585 20
Fe1 N2 C16 C14 35(6) . 20
C16 N2 C16 C16 143(5) 24_585 20
O11 N2 C16 C16 180(100) 5_585 20
O11 N2 C16 C16 -49(3) . 20
N2 N2 C16 C16 0.00(2) 3_885 20
N2 N2 C16 C16 35(3) 5_585 20
Fe1 N2 C16 C16 -56(6) . 20
N2 C16 C15 C14 8(5) . .
C17 C16 C15 C14 178(2) . .
O11 C16 C15 C14 -0.7(17) . .
C14 C16 C15 C14 -65.5(19) 20 .
C16 C16 C15 C14 63.2(18) 20 .
N2 C16 C15 C14 73(6) . 20
C17 C16 C15 C14 -116(3) . 20
O11 C16 C15 C14 65(3) . 20
C16 C16 C15 C14 129(2) 20 20
N2 C16 C15 C16 -56(6) . 20
C17 C16 C15 C16 115(3) . 20
O11 C16 C15 C16 -64(2) . 20
C14 C16 C15 C16 -129(2) 20 20
N2 C16 C15 C18 179(5) . .
C17 C16 C15 C18 -10(2) . .
O11 C16 C15 C18 171(2) . .
C14 C16 C15 C18 105.7(18) 20 .
C16 C16 C15 C18 -126(2) 20 .
N2 C16 C15 O11 8(5) . .
C17 C16 C15 O11 179(3) . .
C14 C16 C15 O11 -65(3) 20 .
C16 C16 C15 O11 64(2) 20 .
C14 N1 C14 C15 177.9(17) 12_766 .
O11 N1 C14 C15 -1.0(18) . .
O11 N1 C14 C15 -177(7) 17_766 .
Fe1 N1 C14 C15 -2.1(17) . .
C14 N1 C14 C13 -1.1(18) 12_766 .
O11 N1 C14 C13 180(3) . .
O11 N1 C14 C13 4(9) 17_766 .
Fe1 N1 C14 C13 178.9(18) . .
C14 N1 C14 O11 178.9(19) 12_766 .
O11 N1 C14 O11 -176(6) 17_766 .
Fe1 N1 C14 O11 -1.1(19) . .
C14 N1 C14 C16 -135.8(13) 12_766 20
O11 N1 C14 C16 45.3(18) . 20
O11 N1 C14 C16 -131(8) 17_766 20
Fe1 N1 C14 C16 44.2(13) . 20
C14 N1 C14 C14 134.1(8) 12_766 20
O11 N1 C14 C14 -44.8(15) . 20
O11 N1 C14 C14 139(8) 17_766 20
Fe1 N1 C14 C14 -45.9(8) . 20
C14 C15 C14 N1 -63(2) 20 .
C16 C15 C14 N1 1.7(11) . .
C16 C15 C14 N1 66(2) 20 .
C18 C15 C14 N1 -170.7(15) . .
O11 C15 C14 N1 1.0(18) . .
C14 C15 C14 C13 116(3) 20 .
C16 C15 C14 C13 -179(3) . .
C16 C15 C14 C13 -116(3) 20 .
C18 C15 C14 C13 8(3) . .
O11 C15 C14 C13 180(3) . .
C14 C15 C14 O11 -64(2) 20 .
C16 C15 C14 O11 0.7(17) . .
C16 C15 C14 O11 64(2) 20 .
C18 C15 C14 O11 -172(2) . .
C14 C15 C14 C16 -128(3) 20 20
C16 C15 C14 C16 -63.8(19) . 20
C18 C15 C14 C16 124(2) . 20
O11 C15 C14 C16 -64(2) . 20
C16 C15 C14 C14 64.2(15) . 20
C16 C15 C14 C14 128(3) 20 20
C18 C15 C14 C14 -108.2(16) . 20
O11 C15 C14 C14 64(2) . 20
C13 C13 C14 N1 3(5) 12_766 .
C13 C13 C14 C15 -176(3) 12_766 .
C13 C13 C14 O11 3(22) 12_766 .
C13 C13 C14 C16 118(4) 12_766 20
C13 C13 C14 C14 -111(4) 12_766 20
C14 C15 C18 C23 85.0(19) . .
C14 C15 C18 C23 0(2) 20 .
C16 C15 C18 C23 -87(2) . .
C16 C15 C18 C23 172.1(16) 20 .
O11 C15 C18 C23 42.5(17) . .
C14 C15 C18 C19 -95(2) . .
C14 C15 C18 C19 -179(2) 20 .
C16 C15 C18 C19 93(2) . .
C16 C15 C18 C19 -7.5(18) 20 .
O11 C15 C18 C19 -137.0(18) . .
C23 C18 C19 C20 0.00(7) . .
C15 C18 C19 C20 179.6(7) . .
C18 C19 C20 C21 0.00(4) . .
C19 C20 C21 C22 0.00(3) . .
C19 C20 C21 S5 179.9(16) . .
O10 S5 C21 C20 -10(3) 20 .
O10 S5 C21 C20 -75(3) . .
O9 S5 C21 C20 113(3) 20 .
O9 S5 C21 C20 162(3) . .
O8 S5 C21 C20 44(3) . .
O8 S5 C21 C20 -130(3) 20 .
O10 S5 C21 C22 170(3) 20 .
O10 S5 C21 C22 105(4) . .
O9 S5 C21 C22 -67(3) 20 .
O9 S5 C21 C22 -19(3) . .
O8 S5 C21 C22 -136(4) . .
O8 S5 C21 C22 50(4) 20 .
C20 C21 C22 C23 0.00(7) . .
S5 C21 C22 C23 -179.9(16) . .
C20 C21 C22 C20 61.7(15) . 20
S5 C21 C22 C20 -118(3) . 20
C19 C18 C23 C22 0.00(9) . .
C15 C18 C23 C22 -179.6(7) . .
C19 C18 C23 C19 -61.4(14) . 20
C15 C18 C23 C19 119.0(15) . 20
C21 C22 C23 C18 0.00(9) . .
C20 C22 C23 C18 -42.8(17) 20 .
C21 C22 C23 C19 42.8(17) . 20
C20 C22 C23 C19 0.0(3) 20 20
N2 C16 C17 C17 -7(4) . 24_585
C15 C16 C17 C17 -179.5(7) . 24_585
O11 C16 C17 C17 -5(18) . 24_585
C14 C16 C17 C17 114.9(16) 20 24_585
C16 C16 C17 C17 -114.8(9) 20 24_585
N2 C16 O11 C16 -113(5) . 20
C15 C16 O11 C16 59.9(12) . 20
C17 C16 O11 C16 -115(17) . 20
C14 C16 O11 C16 120(2) 20 20
N2 C16 O11 C14 -172(5) . .
C15 C16 O11 C14 0.6(14) . .
C17 C16 O11 C14 -174(16) . .
C14 C16 O11 C14 61(2) 20 .
C16 C16 O11 C14 -59.3(16) 20 .
N2 C16 O11 C14 127(4) . 20
C15 C16 O11 C14 -60.5(14) . 20
C17 C16 O11 C14 125(17) . 20
C16 C16 O11 C14 -120(2) 20 20
N2 C16 O11 N1 -173(12) . .
C15 C16 O11 N1 -1(10) . .
C17 C16 O11 N1 -175(14) . .
C14 C16 O11 N1 60(11) 20 .
C16 C16 O11 N1 -61(10) 20 .
N2 C16 O11 N1 81(5) . 15_466
C15 C16 O11 N1 -107(3) . 15_466
C17 C16 O11 N1 79(18) . 15_466
C14 C16 O11 N1 -46.3(18) 20 15_466
C16 C16 O11 N1 -167(4) 20 15_466
N2 C16 O11 N2 -63(6) . 3_885
C15 C16 O11 N2 110(3) . 3_885
C17 C16 O11 N2 -65(17) . 3_885
C14 C16 O11 N2 170(3) 20 3_885
C16 C16 O11 N2 50(2) 20 3_885
C15 C16 O11 N2 173(4) . .
C17 C16 O11 N2 -2(18) . .
C14 C16 O11 N2 -127(5) 20 .
C16 C16 O11 N2 113(5) 20 .
N2 C16 O11 C15 -173(4) . .
C17 C16 O11 C15 -175(17) . .
C14 C16 O11 C15 60.5(14) 20 .
C16 C16 O11 C15 -59.9(12) 20 .
N2 C16 O11 Fe1 7(5) . .
C15 C16 O11 Fe1 180(3) . .
C17 C16 O11 Fe1 5(19) . .
C14 C16 O11 Fe1 -120(3) 20 .
C16 C16 O11 Fe1 120(4) 20 .
N1 C14 O11 C16 120.2(16) . 20
C15 C14 O11 C16 -60.7(18) . 20
C13 C14 O11 C16 120(19) . 20
C14 C14 O11 C16 -120(2) 20 20
N1 C14 O11 C16 -180(3) . .
C15 C14 O11 C16 -0.6(14) . .
C13 C14 O11 C16 -180(100) . .
C16 C14 O11 C16 60(3) 20 .
C14 C14 O11 C16 -59.8(17) 20 .
N1 C14 O11 C14 -120(2) . 20
C15 C14 O11 C14 59.2(13) . 20
C13 C14 O11 C14 -120(19) . 20
C16 C14 O11 C14 120(2) 20 20
C15 C14 O11 N1 179.1(16) . .
C13 C14 O11 N1 0(19) . .
C16 C14 O11 N1 -120.2(16) 20 .
C14 C14 O11 N1 120(2) 20 .
N1 C14 O11 N1 -73(2) . 15_466
C15 C14 O11 N1 106(2) . 15_466
C13 C14 O11 N1 -73(19) . 15_466
C16 C14 O11 N1 167(3) 20 15_466
C14 C14 O11 N1 46.8(13) 20 15_466
N1 C14 O11 N2 77(3) . 3_885
C15 C14 O11 N2 -104(4) . 3_885
C13 C14 O11 N2 77(20) . 3_885
C16 C14 O11 N2 -43(3) 20 3_885
C14 C14 O11 N2 -163(4) 20 3_885
N1 C14 O11 N2 157(15) . .
C15 C14 O11 N2 -24(14) . .
C13 C14 O11 N2 157(19) . .
C16 C14 O11 N2 37(14) 20 .
C14 C14 O11 N2 -83(14) 20 .
N1 C14 O11 C15 -179.1(16) . .
C13 C14 O11 C15 -179(100) . .
C16 C14 O11 C15 60.7(18) 20 .
C14 C14 O11 C15 -59.2(13) 20 .
N1 C14 O11 Fe1 1.1(19) . .
C15 C14 O11 Fe1 -180(3) . .
C13 C14 O11 Fe1 1(21) . .
C16 C14 O11 Fe1 -119(3) 20 .
C14 C14 O11 Fe1 121(4) 20 .
C14 N1 O11 C16 -56(2) . 20
C14 N1 O11 C16 -61(9) 12_766 20
O11 N1 O11 C16 123(3) 17_766 20
Fe1 N1 O11 C16 123(3) . 20
C14 N1 O11 C16 1(10) . .
C14 N1 O11 C16 -4(18) 12_766 .
O11 N1 O11 C16 -180(100) 17_766 .
Fe1 N1 O11 C16 -180(100) . .
C14 N1 O11 C14 -5(9) 12_766 .
O11 N1 O11 C14 179.0(16) 17_766 .
Fe1 N1 O11 C14 179.0(16) . .
C14 N1 O11 C14 57(2) . 20
C14 N1 O11 C14 52(8) 12_766 20
O11 N1 O11 C14 -123(2) 17_766 20
Fe1 N1 O11 C14 -123(2) . 20
C14 N1 O11 N1 110(2) . 15_466
C14 N1 O11 N1 105(7) 12_766 15_466
O11 N1 O11 N1 -71.2(16) 17_766 15_466
Fe1 N1 O11 N1 -71.2(16) . 15_466
C14 N1 O11 N2 -110(2) . 3_885
C14 N1 O11 N2 -115(8) 12_766 3_885
O11 N1 O11 N2 69(2) 17_766 3_885
Fe1 N1 O11 N2 69(2) . 3_885
C14 N1 O11 N2 -170(7) . .
C14 N1 O11 N2 -175(7) 12_766 .
O11 N1 O11 N2 9(6) 17_766 .
Fe1 N1 O11 N2 9(6) . .
C14 N1 O11 C15 0.8(14) . .
C14 N1 O11 C15 -4(10) 12_766 .
O11 N1 O11 C15 180(3) 17_766 .
Fe1 N1 O11 C15 180(3) . .
C14 N1 O11 Fe1 -179.0(16) . .
C14 N1 O11 Fe1 176(7) 12_766 .
O11 N1 O11 Fe1 -0.004(13) 17_766 .
C16 N2 O11 C16 103(20) 24_585 20
C16 N2 O11 C16 61(4) . 20
O11 N2 O11 C16 -135(7) 5_585 20
N2 N2 O11 C16 -50.2(17) 3_885 20
N2 N2 O11 C16 -77(2) 5_585 20
Fe1 N2 O11 C16 -125(2) . 20
C16 N2 O11 C16 41(17) 24_585 .
O11 N2 O11 C16 164(10) 5_585 .
N2 N2 O11 C16 -112(3) 3_885 .
N2 N2 O11 C16 -139(3) 5_585 .
Fe1 N2 O11 C16 174(4) . .
C16 N2 O11 C14 68(31) 24_585 .
C16 N2 O11 C14 27(16) . .
O11 N2 O11 C14 -169(7) 5_585 .
N2 N2 O11 C14 -85(14) 3_885 .
N2 N2 O11 C14 -112(13) 5_585 .
Fe1 N2 O11 C14 -159(13) . .
C16 N2 O11 C14 -10(21) 24_585 20
C16 N2 O11 C14 -51(4) . 20
O11 N2 O11 C14 112(7) 5_585 20
N2 N2 O11 C14 -163(4) 3_885 20
N2 N2 O11 C14 170(2) 5_585 20
Fe1 N2 O11 C14 123(3) . 20
C16 N2 O11 N1 -141(15) 24_585 .
C16 N2 O11 N1 177(5) . .
O11 N2 O11 N1 -19(13) 5_585 .
N2 N2 O11 N1 66(5) 3_885 .
N2 N2 O11 N1 39(6) 5_585 .
Fe1 N2 O11 N1 -9(6) . .
C16 N2 O11 N1 -63(20) 24_585 15_466
C16 N2 O11 N1 -104(3) . 15_466
O11 N2 O11 N1 59(8) 5_585 15_466
N2 N2 O11 N1 144(3) 3_885 15_466
N2 N2 O11 N1 117.0(16) 5_585 15_466
Fe1 N2 O11 N1 69(2) . 15_466
C16 N2 O11 N2 153(18) 24_585 3_885
C16 N2 O11 N2 112(3) . 3_885
O11 N2 O11 N2 -85(8) 5_585 3_885
N2 N2 O11 N2 -27(2) 5_585 3_885
Fe1 N2 O11 N2 -75(2) . 3_885
C16 N2 O11 C15 48(21) 24_585 .
C16 N2 O11 C15 6(4) . .
O11 N2 O11 C15 170(6) 5_585 .
N2 N2 O11 C15 -105(3) 3_885 .
N2 N2 O11 C15 -132.2(18) 5_585 .
Fe1 N2 O11 C15 -180(2) . .
C16 N2 O11 Fe1 -132(20) 24_585 .
C16 N2 O11 Fe1 -174(4) . .
O11 N2 O11 Fe1 -10(7) 5_585 .
N2 N2 O11 Fe1 75(2) 3_885 .
N2 N2 O11 Fe1 47.7(11) 5_585 .
C14 C15 O11 C16 88.8(14) . 20
C14 C15 O11 C16 -179.4(16) 20 20
C16 C15 O11 C16 -91(2) . 20
C18 C15 O11 C16 134.7(11) . 20
C14 C15 O11 C16 179.4(16) . .
C14 C15 O11 C16 -88.8(14) 20 .
C16 C15 O11 C16 91(2) 20 .
C18 C15 O11 C16 -134.7(12) . .
C14 C15 O11 C14 92(2) 20 .
C16 C15 O11 C14 -179.4(16) . .
C16 C15 O11 C14 -88.8(14) 20 .
C18 C15 O11 C14 45.9(10) . .
C14 C15 O11 C14 -92(2) . 20
C16 C15 O11 C14 88.8(14) . 20
C16 C15 O11 C14 179.4(16) 20 20
C18 C15 O11 C14 -45.9(10) . 20
C14 C15 O11 N1 -0.8(14) . .
C14 C15 O11 N1 91(3) 20 .
C16 C15 O11 N1 180(3) . .
C16 C15 O11 N1 -89.6(13) 20 .
C18 C15 O11 N1 45.1(19) . .
C14 C15 O11 N1 -91(3) . 15_466
C14 C15 O11 N1 0.8(14) 20 15_466
C16 C15 O11 N1 89.6(13) . 15_466
C16 C15 O11 N1 -180(3) 20 15_466
C18 C15 O11 N1 -45(2) . 15_466
C14 C15 O11 N2 95(4) . 3_885
C14 C15 O11 N2 -173(5) 20 3_885
C16 C15 O11 N2 -84(5) . 3_885
C16 C15 O11 N2 6(4) 20 3_885
C18 C15 O11 N2 141(4) . 3_885
C14 C15 O11 N2 173(5) . .
C14 C15 O11 N2 -95(4) 20 .
C16 C15 O11 N2 -6(4) . .
C16 C15 O11 N2 84(5) 20 .
C18 C15 O11 N2 -141(4) . .
C14 C15 O11 Fe1 134(100) . .
C14 C15 O11 Fe1 -134(100) 20 .
C16 C15 O11 Fe1 -45(100) . .
C16 C15 O11 Fe1 45(100) 20 .
C18 C15 O11 Fe1 180(100) . .
O11 Fe1 O11 C16 75(13) 13_796 20
O11 Fe1 O11 C16 -180(4) 15_466 20
O11 Fe1 O11 C16 -90(2) 17_766 20
O11 Fe1 O11 C16 90(2) 5_585 20
O11 Fe1 O11 C16 0(4) 3_885 20
N1 Fe1 O11 C16 90(2) 13_796 20
N1 Fe1 O11 C16 135(3) 5_585 20
N1 Fe1 O11 C16 0(4) 3_885 20
N1 Fe1 O11 C16 -180(4) 15_466 20
N1 Fe1 O11 C16 -90(2) . 20
N1 Fe1 O11 C16 -45(3) 17_766 20
O11 Fe1 O11 C16 -16(17) 13_796 .
O11 Fe1 O11 C16 90(2) 15_466 .
O11 Fe1 O11 C16 180(4) 17_766 .
O11 Fe1 O11 C16 0(4) 5_585 .
O11 Fe1 O11 C16 -90(2) 3_885 .
N1 Fe1 O11 C16 0(4) 13_796 .
N1 Fe1 O11 C16 45(3) 5_585 .
N1 Fe1 O11 C16 -90(2) 3_885 .
N1 Fe1 O11 C16 90(2) 15_466 .
N1 Fe1 O11 C16 180(4) . .
N1 Fe1 O11 C16 -135(3) 17_766 .
O11 Fe1 O11 C14 163(14) 13_796 .
O11 Fe1 O11 C14 -91(4) 15_466 .
O11 Fe1 O11 C14 -1.0(17) 17_766 .
O11 Fe1 O11 C14 179.0(17) 5_585 .
O11 Fe1 O11 C14 89(4) 3_885 .
N1 Fe1 O11 C14 179.0(17) 13_796 .
N1 Fe1 O11 C14 -136(3) 5_585 .
N1 Fe1 O11 C14 89(4) 3_885 .
N1 Fe1 O11 C14 -91(4) 15_466 .
N1 Fe1 O11 C14 -1.0(17) . .
N1 Fe1 O11 C14 44(3) 17_766 .
O11 Fe1 O11 C14 -105(15) 13_796 20
O11 Fe1 O11 C14 1.0(17) 15_466 20
O11 Fe1 O11 C14 91(4) 17_766 20
O11 Fe1 O11 C14 -89(4) 5_585 20
O11 Fe1 O11 C14 -179.0(17) 3_885 20
N1 Fe1 O11 C14 -89(4) 13_796 20
N1 Fe1 O11 C14 -44(3) 5_585 20
N1 Fe1 O11 C14 -179.0(17) 3_885 20
N1 Fe1 O11 C14 1.0(17) 15_466 20
N1 Fe1 O11 C14 91(4) . 20
N1 Fe1 O11 C14 136(3) 17_766 20
O11 Fe1 O11 N1 164(12) 13_796 .
O11 Fe1 O11 N1 -90(2) 15_466 .
O11 Fe1 O11 N1 0.003(12) 17_766 .
O11 Fe1 O11 N1 180.002(12) 5_585 .
O11 Fe1 O11 N1 90(2) 3_885 .
N1 Fe1 O11 N1 180.00(4) 13_796 .
N1 Fe1 O11 N1 -135.1(10) 5_585 .
N1 Fe1 O11 N1 90(2) 3_885 .
N1 Fe1 O11 N1 -90(2) 15_466 .
N1 Fe1 O11 N1 44.9(10) 17_766 .
O11 Fe1 O11 N1 -106(13) 13_796 15_466
O11 Fe1 O11 N1 -0.001(1) 15_466 15_466
O11 Fe1 O11 N1 90(2) 17_766 15_466
O11 Fe1 O11 N1 -90(2) 5_585 15_466
O11 Fe1 O11 N1 179.998(2) 3_885 15_466
N1 Fe1 O11 N1 -90(2) 13_796 15_466
N1 Fe1 O11 N1 -44.9(10) 5_585 15_466
N1 Fe1 O11 N1 179.997(6) 3_885 15_466
N1 Fe1 O11 N1 90(2) . 15_466
N1 Fe1 O11 N1 135.1(10) 17_766 15_466
O11 Fe1 O11 N2 68(19) 13_796 3_885
O11 Fe1 O11 N2 174(4) 15_466 3_885
O11 Fe1 O11 N2 -96(4) 17_766 3_885
O11 Fe1 O11 N2 84(4) 5_585 3_885
O11 Fe1 O11 N2 -6(4) 3_885 3_885
N1 Fe1 O11 N2 84(4) 13_796 3_885
N1 Fe1 O11 N2 129(4) 5_585 3_885
N1 Fe1 O11 N2 -6(4) 3_885 3_885
N1 Fe1 O11 N2 174(4) 15_466 3_885
N1 Fe1 O11 N2 -96(4) . 3_885
N1 Fe1 O11 N2 -51(4) 17_766 3_885
O11 Fe1 O11 N2 -9(18) 13_796 .
O11 Fe1 O11 N2 96(4) 15_466 .
O11 Fe1 O11 N2 -174(4) 17_766 .
O11 Fe1 O11 N2 6(4) 5_585 .
O11 Fe1 O11 N2 -84(4) 3_885 .
N1 Fe1 O11 N2 6(4) 13_796 .
N1 Fe1 O11 N2 51(4) 5_585 .
N1 Fe1 O11 N2 -84(4) 3_885 .
N1 Fe1 O11 N2 96(4) 15_466 .
N1 Fe1 O11 N2 -174(4) . .
N1 Fe1 O11 N2 -129(4) 17_766 .
O11 Fe1 O11 C15 29(100) 13_796 .
O11 Fe1 O11 C15 135(100) 15_466 .
O11 Fe1 O11 C15 -135(100) 17_766 .
O11 Fe1 O11 C15 45(100) 5_585 .
O11 Fe1 O11 C15 -45(100) 3_885 .
N1 Fe1 O11 C15 45(100) 13_796 .
N1 Fe1 O11 C15 90(100) 5_585 .
N1 Fe1 O11 C15 -45(100) 3_885 .
N1 Fe1 O11 C15 135(100) 15_466 .
N1 Fe1 O11 C15 -135(100) . .
N1 Fe1 O11 C15 -90(100) 17_766 .
O10 S5 O10 O8 162(3) 20 20
O9 S5 O10 O8 70(7) 20 20
O9 S5 O10 O8 24(5) . 20
O8 S5 O10 O8 146(5) . 20
C21 S5 O10 O8 -97(3) . 20
O9 S5 O10 O10 -91(6) 20 20
O9 S5 O10 O10 -138(3) . 20
O8 S5 O10 O10 -15(3) . 20
O8 S5 O10 O10 -162(3) 20 20
C21 S5 O10 O10 101.3(17) . 20
O10 S5 O8 O10 17(3) . 20
O9 S5 O8 O10 156(5) 20 20
O9 S5 O8 O10 142(4) . 20
O8 S5 O8 O10 69(10) 20 20
C21 S5 O8 O10 -101(4) . 20
O10 S5 O8 O9 -156(5) 20 20
O10 S5 O8 O9 -139(3) . 20
O9 S5 O8 O9 -14(2) . 20
O8 S5 O8 O9 -87(9) 20 20
C21 S5 O8 O9 103(3) . 20
O10 S5 O9 O9 69(6) 20 20
O10 S5 O9 O9 141(3) . 20
O8 S5 O9 O9 18(3) . 20
O8 S5 O9 O9 162(3) 20 20
C21 S5 O9 O9 -98.2(14) . 20
O10 S5 O9 O8 -93(7) 20 20
O10 S5 O9 O8 -20(5) . 20
O9 S5 O9 O8 -162(3) 20 20
O8 S5 O9 O8 -144(5) . 20
C21 S5 O9 O8 100(3) . 20
O10 S5 O9 O9 -41(9) 20 22_775
O10 S5 O9 O9 31(4) . 22_775
O9 S5 O9 O9 -110(3) 20 22_775
O8 S5 O9 O9 -92(4) . 22_775
O8 S5 O9 O9 52(3) 20 22_775
C21 S5 O9 O9 152(2) . 22_775
O23 O13 O14 O14 -145.6(9) . 5_475
O14 O13 O14 O14 68.9(18) 3_785 5_475
O23 O13 O14 O14 145.6(9) . 3_785
O14 O13 O14 O14 -68.9(17) 5_475 3_785
O16 O18 O19 O17 -141(5) . 20_455
O17 O18 O19 O17 78(11) . 20_455
O15 O18 O19 O17 -141(5) . 20_455
O16 O18 O19 O17 141(6) . .
O17 O18 O19 O17 -78(11) 20_455 .
O15 O18 O19 O17 141(5) . .
O17 O18 O19 O16 141(5) 20_455 .
O17 O18 O19 O16 -141(6) . .
O15 O18 O19 O16 0.0(2) . .
O16 O18 O17 O19 -137(41) . .
O17 O18 O17 O19 76(9) 20_455 .
O15 O18 O17 O19 -86(27) . .
O16 O18 O17 O17 147(44) . 20_455
O19 O18 O17 O17 -76(9) . 20_455
O15 O18 O17 O17 -162(31) . 20_455
O19 O18 O17 O16 137(41) . .
O17 O18 O17 O16 -147(44) 20_455 .
O15 O18 O17 O16 51(22) . .
O17 O19 O17 O18 -65(8) 20_455 .
O16 O19 O17 O18 11(7) . .
O18 O19 O17 O17 65(8) . 20_455
O16 O19 O17 O17 76(6) . 20_455
O18 O19 O17 O16 -11(7) . .
O17 O19 O17 O16 -76(6) 20_455 .
O19 O18 O16 O15 0.0(3) . .
O17 O18 O16 O15 -116(33) 20_455 .
O17 O18 O16 O15 116(33) . .
O17 O18 O16 O19 -116(33) 20_455 .
O17 O18 O16 O19 116(33) . .
O15 O18 O16 O19 0.0(2) . .
O19 O18 O16 O17 -116(33) . .
O17 O18 O16 O17 128(67) 20_455 .
O15 O18 O16 O17 -116(33) . .
O19 O18 O16 O17 116(33) . 20_455
O17 O18 O16 O17 -128(67) . 20_455
O15 O18 O16 O17 116(33) . 20_455
O17 O19 O16 O18 34(5) 20_455 .
O17 O19 O16 O18 -34(5) . .
O18 O19 O16 O15 180.0(3) . .
O17 O19 O16 O15 -146(5) 20_455 .
O17 O19 O16 O15 146(5) . .
O18 O19 O16 O17 34(5) . .
O17 O19 O16 O17 68(10) 20_455 .
O18 O19 O16 O17 -34(5) . 20_455
O17 O19 O16 O17 -68(10) . 20_455
O19 O17 O16 O18 37(38) . .
O17 O17 O16 O18 -29(38) 20_455 .
O18 O17 O16 O15 -89(41) . .
O19 O17 O16 O15 -52(11) . .
O17 O17 O16 O15 -118(9) 20_455 .
O18 O17 O16 O19 -37(38) . .
O17 O17 O16 O19 -66(6) 20_455 .
O18 O17 O16 O17 29(38) . 20_455
O19 O17 O16 O17 66(6) . 20_455
O19 O16 O15 O18 0.0(2) . .
O17 O16 O15 O18 37(7) . .
O17 O16 O15 O18 -37(7) 20_455 .
O19 O18 O15 O16 180.00(17) . .
O17 O18 O15 O16 104(25) 20_455 .
O17 O18 O15 O16 -104(25) . .
O26 O24 O27 O26 -148(9) . 20
O26 O24 O27 O26 148(9) 20 .
O26 O24 O26 O27 -31(9) 20 .
O26 O27 O26 O24 26(7) 20 .
