#------------------------------------------------------------------------------
#$Date: 2017-11-18 04:44:15 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044795.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_7044795
loop_
_publ_author_name
'Fondo, Matilde'
'Corredoira-Vázquez, Julio'
'Herrera-Lanzós, Antia'
'Garcia-Deibe, Ana M.'
'Sanmartin Matalobos, Jesus'
'Herrera, Juan Manuel'
'Colacio, Enrique'
'Nuñez, Cristina'
_publ_section_title
;
 Improving the SMM and luminescent properties of lanthanide complexes with
 LnO9 cores in the presence of ZnII: an emissive Zn2Dy single ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03438E
_journal_year                    2017
_chemical_formula_moiety         'C33 H34 Dy N7 O16 Zn2, C3 H6 O'
_chemical_formula_sum            'C36 H40 Dy N7 O17 Zn2'
_chemical_formula_weight         1135.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6952(7)
_cell_length_b                   17.2196(5)
_cell_length_c                   10.1931(2)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.19
_cell_volume                     3983.49(19)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Wingx (Farrugia, 1999)'
_computing_publication_material  'Wingx (Farrugia, 1993)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            58780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             2268
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/methanol'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0091P)²+23.1547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3125
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03438e2.cif
_cod_data_source_block           Zn2Dy(4)
_cod_database_code               7044795
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'
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
DY1 Dy 0.18787(2) 0.250000 0.03343(3) 0.01731(10) Uani 1 2 d S T P . .
ZN1 Zn 0.23581(3) 0.15454(4) 0.28073(6) 0.02328(16) Uani 1 1 d . . . . .
N1 N 0.2072(2) 0.0521(3) 0.3571(4) 0.0333(13) Uani 1 1 d . . . . .
N2 N 0.2385(2) 0.1828(3) 0.4945(4) 0.0317(12) Uani 1 1 d . . . . .
O1H O 0.2672(2) 0.250000 0.1835(4) 0.0215(12) Uani 1 2 d S T P . .
H1H H 0.310974 0.250000 0.165186 0.026 Uiso 1 2 d R U P . .
O1 O 0.18306(16) 0.1243(2) 0.1127(3) 0.0212(8) Uani 1 1 d . . . . .
O2 O 0.14750(17) 0.1721(2) -0.1345(3) 0.0251(9) Uani 1 1 d . . . . .
O3 O 0.1703(2) 0.250000 0.2695(4) 0.0214(12) Uani 1 2 d S T P . .
O4 O 0.0837(2) 0.250000 0.0804(5) 0.0266(13) Uani 1 2 d S T P . .
O10 O 0.27001(18) 0.1877(3) -0.0886(4) 0.0400(11) Uani 1 1 d . . . . .
N10 N 0.2965(3) 0.250000 -0.1198(7) 0.041(2) Uani 1 2 d S T P . .
O11 O 0.3436(3) 0.250000 -0.1767(6) 0.057(2) Uani 1 2 d S T P . .
O20 O 0.31045(19) 0.0860(3) 0.2418(4) 0.0416(11) Uani 1 1 d . . . . .
N20 N 0.3580(3) 0.1041(4) 0.1894(7) 0.0559(17) Uani 1 1 d . . . . .
O21 O 0.3847(2) 0.0529(4) 0.1250(6) 0.0780(18) Uani 1 1 d . . . . .
O22 O 0.3785(2) 0.1674(4) 0.2062(9) 0.121(3) Uani 1 1 d . . . . .
C1 C 0.1494(2) 0.0639(3) 0.0925(5) 0.0214(12) Uani 1 1 d . . . . .
C2 C 0.1178(2) 0.0551(3) -0.0285(6) 0.0234(12) Uani 1 1 d . . . . .
C3 C 0.0828(3) -0.0101(3) -0.0503(6) 0.0355(15) Uani 1 1 d . . . . .
H3 H 0.062739 -0.014944 -0.131712 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0762(3) -0.0678(3) 0.0420(7) 0.0406(16) Uani 1 1 d . . . . .
C4A C 0.0381(3) -0.1383(4) 0.0145(8) 0.067(2) Uani 1 1 d . . . . .
H4A1 H 0.063388 -0.183071 -0.004491 0.100 Uiso 1 1 calc R U . . .
H4A2 H 0.012701 -0.127852 -0.061159 0.100 Uiso 1 1 calc R U . . .
H4A3 H 0.013683 -0.149612 0.091463 0.100 Uiso 1 1 calc R U . . .
C5 C 0.1064(3) -0.0596(3) 0.1574(6) 0.0371(16) Uani 1 1 d . . . . .
H5 H 0.102067 -0.098992 0.221859 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1427(2) 0.0025(3) 0.1857(5) 0.0240(13) Uani 1 1 d . . . . .
C7 C 0.1730(3) 0.0004(4) 0.3120(6) 0.0327(15) Uani 1 1 d . . . . .
H7 H 0.166456 -0.043931 0.365507 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2340(3) 0.0407(4) 0.4864(6) 0.0432(18) Uani 1 1 d . . . . .
H8A H 0.277293 0.035392 0.478284 0.052 Uiso 1 1 calc R U . . .
H8B H 0.218191 -0.006762 0.528488 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2187(3) 0.1108(4) 0.5652(5) 0.0440(18) Uani 1 1 d . . . . .
H9A H 0.238127 0.107957 0.651977 0.053 Uiso 1 1 calc R U . . .
H9B H 0.175565 0.112830 0.579310 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3004(2) 0.2059(4) 0.5240(7) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.327553 0.185582 0.456251 0.070 Uiso 1 1 calc R U . . .
H10B H 0.312703 0.185582 0.610667 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2029(3) 0.250000 0.5392(8) 0.0277(19) Uani 1 2 d S T P . .
H11 H 0.202272 0.250000 0.637342 0.033 Uiso 1 2 calc R U P . .
C12 C 0.1397(3) 0.250000 0.4901(7) 0.0199(17) Uani 1 2 d S T P . .
C13 C 0.1273(3) 0.250000 0.3555(7) 0.0164(16) Uani 1 2 d S T P . .
C13A C 0.1225(2) 0.1086(3) -0.1343(5) 0.0247(13) Uani 1 1 d . . . . .
H13A H 0.104220 0.093526 -0.214247 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0677(3) 0.250000 0.3142(7) 0.0237(18) Uani 1 2 d S T P . .
C14A C 0.0515(4) 0.250000 0.1775(8) 0.029(2) Uani 1 2 d S T P . .
H14A H 0.010390 0.250000 0.159995 0.034 Uiso 1 2 calc R U P . .
C15 C 0.0222(4) 0.250000 0.4085(8) 0.036(2) Uani 1 2 d S T P . .
H15 H -0.017651 0.250000 0.380230 0.043 Uiso 1 2 calc R U P . .
C17 C 0.0939(4) 0.250000 0.5799(7) 0.027(2) Uani 1 2 d S T P . .
H17 H 0.102945 0.250000 0.670855 0.033 Uiso 1 2 calc R U P . .
C16 C 0.0346(3) 0.250000 0.5414(8) 0.031(2) Uani 1 2 d S T P . .
C16A C -0.0141(4) 0.250000 0.6412(9) 0.062(3) Uani 1 2 d S T P . .
H16A H -0.022582 0.196508 0.668098 0.093 Uiso 0.5 1 calc R U P . .
H16B H -0.049608 0.273105 0.602639 0.093 Uiso 0.5 1 calc R U P . .
H16C H -0.002034 0.280387 0.717870 0.093 Uiso 0.5 1 calc R U P . .
O1S O 0.4840(5) -0.0686(6) 0.1641(9) 0.059(3) Uani 0.5 1 d . U P A -1
C1S C 0.4919(6) -0.0276(8) 0.0655(12) 0.042(3) Uani 0.5 1 d . U P A -1
C2S C 0.4757(16) -0.051(2) -0.083(2) 0.047(5) Uani 0.5 1 d . U P A -1
H2SA H 0.441572 -0.086092 -0.082322 0.070 Uiso 0.5 1 calc R U P A -1
H2SB H 0.509348 -0.077501 -0.123143 0.070 Uiso 0.5 1 calc R U P A -1
H2SC H 0.466143 -0.004278 -0.132857 0.070 Uiso 0.5 1 calc R U P A -1
C3S C 0.5291(18) 0.045(2) 0.051(2) 0.053(6) Uani 0.5 1 d . U P A -1
H3SA H 0.503801 0.088513 0.027594 0.079 Uiso 0.5 1 calc R U P A -1
H3SB H 0.558579 0.036439 -0.017521 0.079 Uiso 0.5 1 calc R U P A -1
H3SC H 0.548929 0.055554 0.134614 0.079 Uiso 0.5 1 calc R U P A -1
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O1 DY1 O1 138.71(16) . 7_565
O1 DY1 O2 72.73(12) . .
O1 DY1 O2 140.08(12) 7_565 .
O1 DY1 O2 140.08(12) . 7_565
O1 DY1 O2 72.73(12) 7_565 7_565
O2 DY1 O2 69.27(17) . 7_565
O1 DY1 O1H 79.04(9) . .
O1 DY1 O1H 79.04(9) 7_565 .
O2 DY1 O1H 139.96(10) . .
O2 DY1 O1H 139.96(10) 7_565 .
O1 DY1 O4 83.35(10) . .
O1 DY1 O4 83.35(10) 7_565 .
O2 DY1 O4 76.32(13) . .
O2 DY1 O4 76.32(13) 7_565 .
O1H DY1 O4 128.20(17) . .
O1 DY1 O3 69.37(8) . .
O1 DY1 O3 69.37(8) 7_565 .
O2 DY1 O3 130.70(12) . .
O2 DY1 O3 130.70(12) 7_565 .
O1H DY1 O3 59.06(16) . .
O4 DY1 O3 69.14(16) . .
O1 DY1 O10 127.92(14) . 7_565
O1 DY1 O10 78.82(14) 7_565 7_565
O2 DY1 O10 100.01(14) . 7_565
O2 DY1 O10 71.50(13) 7_565 7_565
O1H DY1 O10 75.66(14) . 7_565
O4 DY1 O10 146.59(12) . 7_565
O3 DY1 O10 128.06(14) . 7_565
O1 DY1 O10 78.82(14) . .
O1 DY1 O10 127.92(14) 7_565 .
O2 DY1 O10 71.50(13) . .
O2 DY1 O10 100.01(14) 7_565 .
O1H DY1 O10 75.66(14) . .
O4 DY1 O10 146.59(12) . .
O3 DY1 O10 128.06(14) . .
O10 DY1 O10 51.2(2) 7_565 .
O1 DY1 N10 103.11(10) . .
O1 DY1 N10 103.11(10) 7_565 .
O2 DY1 N10 86.56(15) . .
O2 DY1 N10 86.56(15) 7_565 .
O1H DY1 N10 72.69(18) . .
O4 DY1 N10 159.11(18) . .
O3 DY1 N10 131.75(18) . .
O10 DY1 N10 25.63(11) 7_565 .
O10 DY1 N10 25.62(11) . .
O1 DY1 ZN1 42.28(8) . .
O1 DY1 ZN1 102.80(8) 7_565 .
O2 DY1 ZN1 114.30(9) . .
O2 DY1 ZN1 174.49(9) 7_565 .
O1H DY1 ZN1 39.73(7) . .
O4 DY1 ZN1 100.17(10) . .
O3 DY1 ZN1 43.81(8) . .
O10 DY1 ZN1 111.17(10) 7_565 .
O10 DY1 ZN1 85.26(10) . .
N10 DY1 ZN1 97.72(12) . .
O1 DY1 ZN1 102.80(8) . 7_565
O1 DY1 ZN1 42.28(8) 7_565 7_565
O2 DY1 ZN1 174.49(9) . 7_565
O2 DY1 ZN1 114.30(9) 7_565 7_565
O1H DY1 ZN1 39.73(7) . 7_565
O4 DY1 ZN1 100.18(10) . 7_565
O3 DY1 ZN1 43.81(8) . 7_565
O10 DY1 ZN1 85.26(10) 7_565 7_565
O10 DY1 ZN1 111.17(10) . 7_565
N10 DY1 ZN1 97.72(12) . 7_565
ZN1 DY1 ZN1 61.82(2) . 7_565
N1 ZN1 O1H 172.92(18) . .
N1 ZN1 O20 80.97(18) . .
O1H ZN1 O20 94.53(17) . .
N1 ZN1 O1 85.26(17) . .
O1H ZN1 O1 90.12(15) . .
O20 ZN1 O1 99.34(15) . .
N1 ZN1 O3 116.61(17) . .
O1H ZN1 O3 67.26(16) . .
O20 ZN1 O3 161.05(16) . .
O1 ZN1 O3 76.43(14) . .
N1 ZN1 N2 79.9(2) . .
O1H ZN1 N2 106.75(18) . .
O20 ZN1 N2 106.53(16) . .
O1 ZN1 N2 147.53(16) . .
O3 ZN1 N2 84.68(17) . .
N1 ZN1 DY1 129.65(14) . .
O1H ZN1 DY1 47.51(13) . .
O20 ZN1 DY1 114.44(11) . .
O1 ZN1 DY1 46.25(9) . .
O3 ZN1 DY1 49.53(12) . .
N2 ZN1 DY1 131.75(13) . .
C7 N1 C8 119.1(5) . .
C7 N1 ZN1 131.8(4) . .
C8 N1 ZN1 109.1(4) . .
C11 N2 C10 104.1(5) . .
C11 N2 C9 109.5(4) . .
C10 N2 C9 113.9(5) . .
C11 N2 ZN1 117.1(4) . .
C10 N2 ZN1 106.3(3) . .
C9 N2 ZN1 106.2(3) . .
ZN1 O1H ZN1 106.8(2) 7_565 .
ZN1 O1H DY1 92.76(16) 7_565 .
ZN1 O1H DY1 92.76(16) . .
ZN1 O1H H1H 115.5 7_565 .
ZN1 O1H H1H 115.6 . .
DY1 O1H H1H 129.0 . .
C1 O1 ZN1 130.0(3) . .
C1 O1 DY1 135.8(3) . .
ZN1 O1 DY1 91.47(13) . .
C13A O2 DY1 133.0(3) . .
C13 O3 ZN1 117.6(2) . .
C13 O3 ZN1 117.6(2) . 7_565
ZN1 O3 ZN1 95.59(18) . 7_565
C13 O3 DY1 141.3(4) . .
ZN1 O3 DY1 86.66(14) . .
ZN1 O3 DY1 86.66(14) 7_565 .
C14A O4 DY1 137.9(5) . .
N10 O10 DY1 96.7(4) . .
O11 N10 O10 122.4(4) . .
O11 N10 O10 122.4(4) . 7_565
O10 N10 O10 115.2(7) . 7_565
O11 N10 DY1 176.1(5) . .
O10 N10 DY1 57.7(4) . .
O10 N10 DY1 57.7(4) 7_565 .
N20 O20 ZN1 129.8(4) . .
O22 N20 O20 120.2(7) . .
O22 N20 O21 121.9(7) . .
O20 N20 O21 117.9(7) . .
O1 C1 C6 123.1(5) . .
O1 C1 C2 120.8(5) . .
C6 C1 C2 116.1(5) . .
C3 C2 C13A 116.3(5) . .
C3 C2 C1 120.5(5) . .
C13A C2 C1 123.1(5) . .
C4 C3 C2 122.3(6) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C5 C4 C3 117.3(6) . .
C5 C4 C4A 121.8(6) . .
C3 C4 C4A 120.9(7) . .
C4 C4A H4A1 109.5 . .
C4 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C4 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C4 C5 C6 124.0(6) . .
C4 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C5 C6 C1 119.8(5) . .
C5 C6 C7 116.5(5) . .
C1 C6 C7 123.6(5) . .
N1 C7 C6 126.2(5) . .
N1 C7 H7 116.9 . .
C6 C7 H7 116.9 . .
N1 C8 C9 106.1(5) . .
N1 C8 H8A 110.5 . .
C9 C8 H8A 110.5 . .
N1 C8 H8B 110.5 . .
C9 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
C8 C9 N2 109.9(5) . .
C8 C9 H9A 109.7 . .
N2 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
N2 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N2 C10 C10 105.4(4) . 7_565
N2 C10 H10A 110.7 . .
C10 C10 H10A 110.7 7_565 .
N2 C10 H10B 110.7 . .
C10 C10 H10B 110.7 7_565 .
H10A C10 H10B 108.8 . .
N2 C11 N2 102.6(6) . 7_565
N2 C11 C12 114.4(4) . .
N2 C11 C12 114.4(4) 7_565 .
N2 C11 H11 108.4 . .
N2 C11 H11 108.4 7_565 .
C12 C11 H11 108.4 . .
C17 C12 C13 119.7(7) . .
C17 C12 C11 119.4(6) . .
C13 C12 C11 120.9(6) . .
O3 C13 C12 120.3(6) . .
O3 C13 C14 120.8(6) . .
C12 C13 C14 118.9(7) . .
O2 C13A C2 127.6(5) . .
O2 C13A H13A 116.2 . .
C2 C13A H13A 116.2 . .
C15 C14 C13 119.7(7) . .
C15 C14 C14A 118.2(7) . .
C13 C14 C14A 122.0(7) . .
O4 C14A C14 128.8(7) . .
O4 C14A H14A 115.6 . .
C14 C14A H14A 115.6 . .
C16 C15 C14 121.3(8) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C12 C17 C16 122.4(7) . .
C12 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C15 C16 C17 118.0(7) . .
C15 C16 C16A 120.9(8) . .
C17 C16 C16A 121.1(8) . .
C16 C16A H16A 109.5 . .
C16 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C16 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
O1S C1S C3S 128.8(16) . .
O1S C1S C2S 125.7(18) . .
C3S C1S C2S 104.3(19) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C1S C3S H3SA 109.5 . .
C1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
C1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
DY1 O1 2.312(3) .
DY1 O1 2.312(3) 7_565
DY1 O2 2.360(3) .
DY1 O2 2.360(3) 7_565
DY1 O1H 2.362(5) .
DY1 O4 2.411(5) .
DY1 O3 2.439(5) .
DY1 O10 2.485(4) 7_565
DY1 O10 2.485(4) .
DY1 N10 2.919(8) .
DY1 ZN1 3.2000(7) .
DY1 ZN1 3.2000(7) 7_565
ZN1 N1 2.034(5) .
ZN1 O1H 2.048(3) .
ZN1 O20 2.103(4) .
ZN1 O1 2.154(3) .
ZN1 O3 2.219(3) .
ZN1 N2 2.234(4) .
N1 C7 1.267(8) .
N1 C8 1.465(7) .
N2 C11 1.482(6) .
N2 C10 1.490(7) .
N2 C9 1.502(8) .
O1H ZN1 2.048(3) 7_565
O1H H1H 1.0105 .
O1 C1 1.307(6) .
O2 C13A 1.233(6) .
O3 C13 1.313(8) .
O3 ZN1 2.219(3) 7_565
O4 C14A 1.231(9) .
O10 N10 1.271(6) .
N10 O11 1.215(9) .
N10 O10 1.271(6) 7_565
O20 N20 1.244(7) .
N20 O22 1.198(8) .
N20 O21 1.255(7) .
C1 C6 1.430(7) .
C1 C2 1.435(7) .
C2 C3 1.394(7) .
C2 C13A 1.422(8) .
C3 C4 1.376(9) .
C3 H3 0.9500 .
C4 C5 1.368(9) .
C4 C4A 1.516(8) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5 C6 1.380(8) .
C5 H5 0.9500 .
C6 C7 1.460(8) .
C7 H7 0.9500 .
C8 C9 1.492(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C10 1.520(15) 7_565
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.482(6) 7_565
C11 C12 1.520(10) .
C11 H11 1.0000 .
C12 C17 1.385(10) .
C12 C13 1.401(10) .
C13 C14 1.416(10) .
C13A H13A 0.9500 .
C14 C15 1.410(11) .
C14 C14A 1.440(10) .
C14A H14A 0.9500 .
C15 C16 1.383(11) .
C15 H15 0.9500 .
C17 C16 1.401(11) .
C17 H17 0.9500 .
C16 C16A 1.503(11) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
O1S C1S 1.242(15) .
C1S C3S 1.51(4) .
C1S C2S 1.61(3) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1H H1H O22 1.01 2.13 2.907(7) 132.1 .
O1H H1H O22_$2 1.01 2.13 2.907(7) 132.1 7_565
C8 H8B O20_$1 0.99 2.65 3.543(8) 150.5 4
C8 H8B O21_$1 0.99 2.65 3.441(9) 136.6 4
C10 H10B O11_$3 0.99 2.53 3.294(8) 133.4 1_556
C13A H13A O1S_$5 0.95 2.39 3.246(11) 149.1 4_554
C2S H2SB O21_$4 0.98 2.44 3.20(4) 133.7 5_655
C3S H3SB O21_$4 0.98 2.29 3.14(3) 145.5 5_655
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
DY1 O10 N10 O11 175.4(6) . .
DY1 O10 N10 O10 -5.3(7) . 7_565
ZN1 O20 N20 O22 34.5(11) . .
ZN1 O20 N20 O21 -149.1(5) . .
ZN1 O1 C1 C6 -1.5(7) . .
DY1 O1 C1 C6 -157.1(4) . .
ZN1 O1 C1 C2 -179.9(3) . .
DY1 O1 C1 C2 24.5(7) . .
O1 C1 C2 C3 178.9(5) . .
C6 C1 C2 C3 0.3(7) . .
O1 C1 C2 C13A 2.4(8) . .
C6 C1 C2 C13A -176.1(5) . .
C13A C2 C3 C4 177.6(5) . .
C1 C2 C3 C4 0.9(9) . .
C2 C3 C4 C5 -1.0(9) . .
C2 C3 C4 C4A -179.5(6) . .
C3 C4 C5 C6 -0.1(10) . .
C4A C4 C5 C6 178.3(6) . .
C4 C5 C6 C1 1.4(9) . .
C4 C5 C6 C7 -178.0(6) . .
O1 C1 C6 C5 -179.9(5) . .
C2 C1 C6 C5 -1.4(7) . .
O1 C1 C6 C7 -0.5(8) . .
C2 C1 C6 C7 177.9(5) . .
C8 N1 C7 C6 180.0(5) . .
ZN1 N1 C7 C6 -1.3(9) . .
C5 C6 C7 N1 -178.6(6) . .
C1 C6 C7 N1 2.0(9) . .
C7 N1 C8 C9 -125.4(6) . .
ZN1 N1 C8 C9 55.6(6) . .
N1 C8 C9 N2 -55.4(7) . .
C11 N2 C9 C8 156.2(5) . .
C10 N2 C9 C8 -87.8(6) . .
ZN1 N2 C9 C8 28.8(6) . .
C11 N2 C10 C10 -25.3(4) . 7_565
C9 N2 C10 C10 -144.5(4) . 7_565
ZN1 N2 C10 C10 98.9(2) . 7_565
C10 N2 C11 N2 41.2(7) . 7_565
C9 N2 C11 N2 163.3(4) . 7_565
ZN1 N2 C11 N2 -75.7(6) . 7_565
C10 N2 C11 C12 165.7(5) . .
C9 N2 C11 C12 -72.2(6) . .
ZN1 N2 C11 C12 48.7(6) . .
N2 C11 C12 C17 121.0(5) . .
N2 C11 C12 C17 -121.0(5) 7_565 .
N2 C11 C12 C13 -59.0(5) . .
N2 C11 C12 C13 59.0(5) 7_565 .
ZN1 O3 C13 C12 56.7(2) . .
ZN1 O3 C13 C12 -56.7(2) 7_565 .
DY1 O3 C13 C12 180.000(1) . .
ZN1 O3 C13 C14 -123.3(2) . .
ZN1 O3 C13 C14 123.3(2) 7_565 .
DY1 O3 C13 C14 0.000(1) . .
C17 C12 C13 O3 180.000(1) . .
C11 C12 C13 O3 0.000(1) . .
C17 C12 C13 C14 0.000(1) . .
C11 C12 C13 C14 180.000(1) . .
DY1 O2 C13A C2 -10.4(9) . .
C3 C2 C13A O2 174.7(5) . .
C1 C2 C13A O2 -8.7(9) . .
O3 C13 C14 C15 180.000(1) . .
C12 C13 C14 C15 0.000(1) . .
O3 C13 C14 C14A 0.000(1) . .
C12 C13 C14 C14A 180.000(1) . .
DY1 O4 C14A C14 0.000(1) . .
C15 C14 C14A O4 180.000(1) . .
C13 C14 C14A O4 0.000(1) . .
C13 C14 C15 C16 0.000(1) . .
C14A C14 C15 C16 180.000(1) . .
C13 C12 C17 C16 0.000(1) . .
C11 C12 C17 C16 180.000(1) . .
C14 C15 C16 C17 0.000(1) . .
C14 C15 C16 C16A 180.000(1) . .
C12 C17 C16 C15 0.000(1) . .
C12 C17 C16 C16A 180.000(1) . .
