#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:09:14 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238581.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_7238581
loop_
_publ_author_name
'Chen, Kai'
'Hu, Ying-Feng'
'Xiao, Xin'
'Xue, Sai-Feng'
'Tao, Zhu'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Homochiral 1D-helical coordination polymers from achiral cucurbit[5]uril:
 hydroquinone-induced spontaneous resolution
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              3217
_journal_paper_doi               10.1039/c2ra01132h
_journal_volume                  2
_journal_year                    2012
_chemical_absolute_configuration ' S '
_chemical_formula_moiety
'C30 H38 Dy N20 O14, C6 H6 O2,3(N O3), 7(H2 O)'
_chemical_formula_sum            'C36 H58 Dy N23 O32'
_chemical_formula_weight         1487.55
_chemical_melting_point          ?
_chemical_name_common            compound2b
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.5310(10)
_cell_length_b                   14.5310(10)
_cell_length_c                   46.070(7)
_cell_measurement_reflns_used    7265
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.40
_cell_volume                     8424.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            57360
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.8120
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4542
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10436
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.818
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                9255
_reflns_number_total             10436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01132h.txt
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8424.5(15)
_cod_original_sg_symbol_H-M      P6(5)
_cod_database_code               7238581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
Dy1 Dy 0.32330(2) 0.78623(2) 0.090163(8) 0.03024(7) Uani 1 1 d .
O1 O 0.3137(3) 0.6956(3) 0.13185(10) 0.0392(13) Uani 1 1 d .
O2 O 0.2505(3) 0.8507(3) 0.12452(10) 0.0393(13) Uani 1 1 d .
O3 O -0.0006(4) 0.7180(4) 0.10029(11) 0.0458(14) Uani 1 1 d .
O4 O 0.1411(3) 0.4739(3) 0.10862(10) 0.0363(12) Uani 1 1 d .
O5 O -0.0660(3) 0.4783(3) 0.08933(11) 0.0393(12) Uani 1 1 d .
O6 O -0.1523(3) 0.6107(3) 0.22601(10) 0.0394(13) Uani 1 1 d .
O7 O -0.1848(3) 0.4039(3) 0.21349(10) 0.0391(13) Uani 1 1 d .
O8 O 0.0924(4) 0.7499(4) 0.25003(11) 0.0486(15) Uani 1 1 d .
O9 O -0.0038(3) 0.3661(4) 0.23401(11) 0.0448(14) Uani 1 1 d .
O10 O 0.1872(3) 0.5920(4) 0.25574(12) 0.0466(14) Uani 1 1 d .
O11 O -0.1015(6) 0.0751(8) 0.0656(2) 0.220(7) Uani 1 1 d D
O12 O 0.3033(6) 0.3375(8) 0.1041(3) 0.227(6) Uani 1 1 d D
N1 N 0.3753(4) 0.7657(4) 0.17689(12) 0.0394(16) Uani 1 1 d .
N2 N 0.3100(4) 0.8904(4) 0.17254(12) 0.0374(16) Uani 1 1 d .
N3 N 0.2417(5) 0.8359(5) 0.22162(14) 0.051(2) Uani 1 1 d .
N4 N 0.3181(5) 0.7240(4) 0.22778(13) 0.0439(18) Uani 1 1 d .
N5 N -0.0400(4) 0.2862(4) 0.18829(12) 0.0364(16) Uani 1 1 d .
N6 N 0.1273(4) 0.3906(4) 0.20184(12) 0.0352(15) Uani 1 1 d .
N7 N 0.3223(4) 0.5966(4) 0.16887(12) 0.0341(15) Uani 1 1 d .
N8 N -0.1502(4) 0.6317(5) 0.12919(13) 0.0422(17) Uani 1 1 d .
N9 N 0.0192(4) 0.3418(4) 0.13815(12) 0.0343(15) Uani 1 1 d .
N10 N 0.1002(4) 0.8506(4) 0.21065(14) 0.0418(17) Uani 1 1 d .
N11 N 0.1600(4) 0.8855(4) 0.16030(13) 0.0403(17) Uani 1 1 d .
N12 N -0.0191(4) 0.7920(4) 0.14289(14) 0.0437(17) Uani 1 1 d .
N13 N -0.1860(4) 0.3116(4) 0.17309(12) 0.0320(14) Uani 1 1 d .
N14 N -0.2595(4) 0.4136(4) 0.17009(12) 0.0343(15) Uani 1 1 d .
N15 N -0.2048(4) 0.4494(5) 0.11916(15) 0.0429(18) Uani 1 1 d .
N16 N -0.2144(4) 0.5933(4) 0.17943(12) 0.0346(15) Uani 1 1 d .
N17 N -0.1412(4) 0.3378(4) 0.12139(12) 0.0359(15) Uani 1 1 d .
N18 N -0.0787(4) 0.7475(4) 0.19296(13) 0.0397(16) Uani 1 1 d .
N19 N 0.1888(4) 0.4265(4) 0.15157(12) 0.0303(14) Uani 1 1 d .
N20 N 0.2744(4) 0.5551(4) 0.22069(12) 0.0356(15) Uani 1 1 d .
O1W O 0.3053(4) 0.6243(4) 0.07412(12) 0.0492(15) Uani 1 1 d .
O2W O 0.4967(4) 0.8251(4) 0.10177(12) 0.0527(17) Uani 1 1 d .
O3W O 0.4340(4) 0.9712(4) 0.09150(13) 0.0485(15) Uani 1 1 d .
O4W O 0.1452(3) 0.6590(3) 0.09022(13) 0.0460(14) Uani 1 1 d .
O5W O 0.6022(6) 0.9790(6) 0.2309(2) 0.106(3) Uani 1 1 d .
O6W O 0.4250(6) 0.5856(6) 0.0355(2) 0.129(3) Uani 1 1 d D
O7W O 0.4268(10) 0.3254(10) 0.1495(3) 0.184(5) Uani 1 1 d .
O8W O -0.0160(10) 0.0425(6) 0.1810(2) 0.192(4) Uani 1 1 d .
O9W O -0.4606(6) 0.5154(10) 0.1251(2) 0.163(5) Uani 1 1 d .
C1 C 0.3919(5) 0.7296(5) 0.20511(14) 0.0378(19) Uani 1 1 d .
H1A H 0.4668 0.7718 0.2115 0.045 Uiso 1 1 calc R
C2 C 0.2805(5) 0.9187(5) 0.19854(15) 0.041(2) Uani 1 1 d .
H2A H 0.3368 0.9885 0.2058 0.049 Uiso 1 1 calc R
C3 C -0.2104(5) 0.5410(5) 0.11027(15) 0.0383(18) Uani 1 1 d .
H3A H -0.2849 0.5234 0.1101 0.046 Uiso 1 1 calc R
H3B H -0.1830 0.5602 0.0904 0.046 Uiso 1 1 calc R
C4 C 0.1785(6) 0.9208(6) 0.19039(16) 0.043(2) Uani 1 1 d .
H4A H 0.1896 0.9936 0.1921 0.051 Uiso 1 1 calc R
C5 C -0.2242(4) 0.2968(5) 0.14359(14) 0.0314(17) Uani 1 1 d .
H5A H -0.2789 0.2220 0.1398 0.038 Uiso 1 1 calc R
C6 C -0.1929(5) 0.6600(5) 0.15370(15) 0.0369(17) Uani 1 1 d .
H6A H -0.2567 0.6638 0.1480 0.044 Uiso 1 1 calc R
C8 C -0.0494(5) 0.7150(5) 0.12191(17) 0.044(2) Uani 1 1 d .
C9 C 0.2163(5) 0.4431(5) 0.22252(15) 0.0405(19) Uani 1 1 d .
H9A H 0.1882 0.4231 0.2423 0.049 Uiso 1 1 calc R
H9B H 0.2652 0.4160 0.2193 0.049 Uiso 1 1 calc R
C10 C 0.4010(5) 0.8737(5) 0.16991(18) 0.044(2) Uani 1 1 d .
H10A H 0.4282 0.8901 0.1500 0.052 Uiso 1 1 calc R
H10B H 0.4576 0.9231 0.1829 0.052 Uiso 1 1 calc R
C11 C 0.0843(6) 0.8900(5) 0.14090(18) 0.045(2) Uani 1 1 d .
H11A H 0.1107 0.8996 0.1209 0.054 Uiso 1 1 calc R
H11B H 0.0761 0.9511 0.1460 0.054 Uiso 1 1 calc R
C12 C 0.3098(6) 0.8113(6) 0.23854(17) 0.046(2) Uani 1 1 d .
H12A H 0.3809 0.8742 0.2392 0.055 Uiso 1 1 calc R
H12B H 0.2827 0.7956 0.2585 0.055 Uiso 1 1 calc R
C13 C -0.1022(5) 0.7702(5) 0.16334(16) 0.0417(19) Uani 1 1 d .
H13A H -0.1235 0.8251 0.1632 0.050 Uiso 1 1 calc R
C14 C 0.3011(5) 0.5061(5) 0.15211(15) 0.0369(17) Uani 1 1 d .
H14A H 0.3412 0.4743 0.1601 0.044 Uiso 1 1 calc R
H14B H 0.3257 0.5285 0.1322 0.044 Uiso 1 1 calc R
C15 C 0.2524(5) 0.6208(6) 0.23634(14) 0.0385(19) Uani 1 1 d .
C16 C 0.0202(5) 0.2833(5) 0.16331(14) 0.0326(16) Uani 1 1 d .
H16A H 0.0011 0.2096 0.1583 0.039 Uiso 1 1 calc R
C17 C 0.1195(5) 0.4214(4) 0.13036(14) 0.0297(16) Uani 1 1 d .
C18 C 0.1385(5) 0.8049(5) 0.22933(14) 0.0359(18) Uani 1 1 d .
C19 C 0.2417(5) 0.8719(5) 0.15020(16) 0.0375(19) Uani 1 1 d .
C20 C -0.1277(5) 0.4279(5) 0.10761(15) 0.0352(18) Uani 1 1 d .
C21 C -0.1499(5) 0.6460(5) 0.20122(15) 0.0344(16) Uani 1 1 d .
C22 C -0.0086(5) 0.8281(6) 0.21314(17) 0.047(2) Uani 1 1 d .
H22A H -0.0107 0.8935 0.2096 0.057 Uiso 1 1 calc R
H22B H -0.0339 0.8045 0.2330 0.057 Uiso 1 1 calc R
C23 C 0.3595(5) 0.6138(6) 0.19961(16) 0.044(2) Uani 1 1 d .
H23A H 0.4197 0.6010 0.2024 0.053 Uiso 1 1 calc R
C24 C -0.1520(5) 0.2459(5) 0.18784(15) 0.0359(18) Uani 1 1 d .
H24A H -0.1775 0.2356 0.2079 0.043 Uiso 1 1 calc R
H24B H -0.1863 0.1759 0.1785 0.043 Uiso 1 1 calc R
C25 C 0.0272(5) 0.3522(5) 0.21032(15) 0.0385(19) Uani 1 1 d .
C26 C -0.2698(5) 0.3726(5) 0.14026(15) 0.0346(19) Uani 1 1 d .
H26A H -0.3451 0.3335 0.1340 0.042 Uiso 1 1 calc R
C27 C 0.1348(5) 0.3475(5) 0.17438(15) 0.0364(17) Uani 1 1 d .
H27A H 0.1668 0.3016 0.1767 0.044 Uiso 1 1 calc R
C28 C -0.0654(5) 0.3008(5) 0.11726(15) 0.0355(18) Uani 1 1 d .
H28A H -0.1037 0.2230 0.1182 0.043 Uiso 1 1 calc R
H28B H -0.0346 0.3214 0.0978 0.043 Uiso 1 1 calc R
C29 C -0.2077(5) 0.3790(6) 0.18722(15) 0.0376(19) Uani 1 1 d .
C30 C 0.3356(4) 0.6875(5) 0.15784(14) 0.0312(17) Uani 1 1 d .
C7 C -0.2959(5) 0.4847(5) 0.17941(16) 0.0405(19) Uani 1 1 d .
H7A H -0.3533 0.4762 0.1666 0.049 Uiso 1 1 calc R
H7B H -0.3251 0.4648 0.1991 0.049 Uiso 1 1 calc R
C36 C -0.0030(4) 0.1336(5) 0.07702(18) 0.757(5) Uani 1 1 d GDU
C35 C 0.0609(5) 0.2276(5) 0.0621(2) 0.163(6) Uani 1 1 d GD
H35A H 0.0342 0.2450 0.0457 0.196 Uiso 1 1 calc R
C34 C 0.1642(5) 0.2958(5) 0.0715(3) 0.162(7) Uani 1 1 d GD
H34A H 0.2073 0.3594 0.0614 0.194 Uiso 1 1 calc R
C33 C 0.2036(5) 0.2700(7) 0.0957(3) 0.278(6) Uani 1 1 d GD
C32 C 0.1397(6) 0.1760(8) 0.1106(2) 0.243(13) Uani 1 1 d GD
H32A H 0.1663 0.1585 0.1270 0.292 Uiso 1 1 calc R
C31 C 0.0364(6) 0.1078(6) 0.10128(19) 0.169(8) Uani 1 1 d GD
H31A H -0.0068 0.0442 0.1114 0.202 Uiso 1 1 calc R
O10W O 0.4474(9) 0.4317(9) 0.2020(3) 0.162(4) Uani 1 1 d .
O11W O 0.3716(9) 0.4951(10) -0.0149(3) 0.182(5) Uani 1 1 d D
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'
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 O7 134.64(17) . 6_664
O1 Dy1 O4W 79.48(18) . .
O7 Dy1 O4W 116.5(2) 6_664 .
O1 Dy1 O3W 116.50(18) . .
O7 Dy1 O3W 79.20(18) 6_664 .
O4W Dy1 O3W 140.35(19) . .
O1 Dy1 O2 75.77(18) . .
O7 Dy1 O2 146.73(15) 6_664 .
O4W Dy1 O2 76.69(17) . .
O3W Dy1 O2 73.26(17) . .
O1 Dy1 O6 146.60(18) . 6_664
O7 Dy1 O6 76.01(17) 6_664 6_664
O4W Dy1 O6 72.96(19) . 6_664
O3W Dy1 O6 76.73(18) . 6_664
O2 Dy1 O6 79.77(17) . 6_664
O1 Dy1 O1W 75.19(18) . .
O7 Dy1 O1W 71.51(15) 6_664 .
O4W Dy1 O1W 71.37(18) . .
O3W Dy1 O1W 145.53(18) . .
O2 Dy1 O1W 139.94(15) . .
O6 Dy1 O1W 112.17(18) 6_664 .
O1 Dy1 O2W 72.39(17) . .
O7 Dy1 O2W 73.86(19) 6_664 .
O4W Dy1 O2W 146.05(19) . .
O3W Dy1 O2W 71.33(19) . .
O2 Dy1 O2W 113.21(18) . .
O6 Dy1 O2W 139.32(18) 6_664 .
O1W Dy1 O2W 83.18(19) . .
C30 O1 Dy1 154.7(4) . .
C19 O2 Dy1 149.6(5) . .
C21 O6 Dy1 148.4(4) . 5_455
C29 O7 Dy1 150.8(5) . 5_455
C30 N1 C10 123.2(6) . .
C30 N1 C1 111.1(6) . .
C10 N1 C1 125.6(6) . .
C19 N2 C2 113.8(6) . .
C19 N2 C10 122.3(6) . .
C2 N2 C10 123.7(6) . .
C18 N3 C12 123.3(6) . .
C18 N3 C2 111.1(7) . .
C12 N3 C2 123.9(6) . .
C15 N4 C12 123.4(6) . .
C15 N4 C1 110.8(6) . .
C12 N4 C1 125.7(6) . .
C25 N5 C24 123.5(6) . .
C25 N5 C16 111.6(5) . .
C24 N5 C16 123.6(5) . .
C25 N6 C27 112.4(5) . .
C25 N6 C9 121.3(6) . .
C27 N6 C9 123.6(6) . .
C30 N7 C14 124.5(6) . .
C30 N7 C23 109.5(6) . .
C14 N7 C23 124.3(6) . .
C8 N8 C6 110.8(6) . .
C8 N8 C3 122.5(6) . .
C6 N8 C3 125.4(5) . .
C17 N9 C28 120.0(5) . .
C17 N9 C16 112.7(5) . .
C28 N9 C16 123.6(5) . .
C18 N10 C4 112.8(6) . .
C18 N10 C22 120.3(6) . .
C4 N10 C22 126.9(7) . .
C19 N11 C11 121.9(6) . .
C19 N11 C4 110.6(6) . .
C11 N11 C4 125.7(7) . .
C8 N12 C13 113.0(5) . .
C8 N12 C11 120.1(6) . .
C13 N12 C11 126.5(6) . .
C29 N13 C5 110.7(6) . .
C29 N13 C24 122.6(6) . .
C5 N13 C24 125.3(6) . .
C29 N14 C7 124.5(6) . .
C29 N14 C26 110.9(6) . .
C7 N14 C26 124.5(6) . .
C20 N15 C26 111.9(6) . .
C20 N15 C3 121.2(6) . .
C26 N15 C3 126.9(7) . .
C21 N16 C7 126.7(6) . .
C21 N16 C6 112.1(5) . .
C7 N16 C6 121.2(5) . .
C20 N17 C5 114.0(6) . .
C20 N17 C28 121.0(5) . .
C5 N17 C28 124.2(6) . .
C21 N18 C22 122.9(6) . .
C21 N18 C13 111.2(5) . .
C22 N18 C13 124.1(6) . .
C17 N19 C14 123.7(5) . .
C17 N19 C27 112.1(5) . .
C14 N19 C27 124.1(5) . .
C15 N20 C9 124.3(5) . .
C15 N20 C23 111.8(6) . .
C9 N20 C23 123.7(6) . .
N1 C1 N4 113.9(6) . .
N1 C1 C23 103.4(5) . .
N4 C1 C23 104.1(5) . .
N1 C1 H1A 111.6 . .
N4 C1 H1A 111.6 . .
C23 C1 H1A 111.6 . .
N2 C2 N3 114.9(6) . .
N2 C2 C4 103.7(6) . .
N3 C2 C4 102.1(5) . .
N2 C2 H2A 111.8 . .
N3 C2 H2A 111.8 . .
C4 C2 H2A 111.8 . .
N15 C3 N8 112.5(6) . .
N15 C3 H3A 109.1 . .
N8 C3 H3A 109.1 . .
N15 C3 H3B 109.1 . .
N8 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
N10 C4 N11 115.4(5) . .
N10 C4 C2 104.8(6) . .
N11 C4 C2 103.5(6) . .
N10 C4 H4A 110.9 . .
N11 C4 H4A 110.9 . .
C2 C4 H4A 110.9 . .
N13 C5 N17 114.9(5) . .
N13 C5 C26 104.9(6) . .
N17 C5 C26 101.5(5) . .
N13 C5 H5A 111.6 . .
N17 C5 H5A 111.6 . .
C26 C5 H5A 111.6 . .
N8 C6 N16 115.1(6) . .
N8 C6 C13 104.7(5) . .
N16 C6 C13 104.0(5) . .
N8 C6 H6A 110.9 . .
N16 C6 H6A 110.9 . .
C13 C6 H6A 110.9 . .
O3 C8 N12 127.3(6) . .
O3 C8 N8 124.8(6) . .
N12 C8 N8 107.9(6) . .
N20 C9 N6 114.9(6) . .
N20 C9 H9A 108.5 . .
N6 C9 H9A 108.5 . .
N20 C9 H9B 108.5 . .
N6 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
N1 C10 N2 113.2(5) . .
N1 C10 H10A 108.9 . .
N2 C10 H10A 108.9 . .
N1 C10 H10B 108.9 . .
N2 C10 H10B 108.9 . .
H10A C10 H10B 107.8 . .
N11 C11 N12 110.5(6) . .
N11 C11 H11A 109.5 . .
N12 C11 H11A 109.5 . .
N11 C11 H11B 109.6 . .
N12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N4 C12 N3 114.1(6) . .
N4 C12 H12A 108.7 . .
N3 C12 H12A 108.7 . .
N4 C12 H12B 108.7 . .
N3 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
N12 C13 N18 113.1(6) . .
N12 C13 C6 103.2(6) . .
N18 C13 C6 101.9(5) . .
N12 C13 H13A 112.6 . .
N18 C13 H13A 112.6 . .
C6 C13 H13A 112.6 . .
N7 C14 N19 112.6(6) . .
N7 C14 H14A 109.1 . .
N19 C14 H14A 109.1 . .
N7 C14 H14B 109.1 . .
N19 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
O10 C15 N20 124.6(6) . .
O10 C15 N4 125.7(7) . .
N20 C15 N4 109.6(6) . .
N9 C16 N5 115.7(6) . .
N9 C16 C27 103.7(5) . .
N5 C16 C27 101.8(5) . .
N9 C16 H16A 111.6 . .
N5 C16 H16A 111.6 . .
C27 C16 H16A 111.6 . .
O4 C17 N9 125.4(6) . .
O4 C17 N19 127.2(5) . .
N9 C17 N19 107.3(5) . .
O8 C18 N10 126.3(7) . .
O8 C18 N3 125.0(7) . .
N10 C18 N3 108.6(6) . .
O2 C19 N2 127.8(7) . .
O2 C19 N11 123.9(7) . .
N2 C19 N11 108.2(6) . .
O5 C20 N17 128.4(7) . .
O5 C20 N15 125.0(7) . .
N17 C20 N15 106.6(5) . .
O6 C21 N16 126.2(5) . .
O6 C21 N18 123.4(6) . .
N16 C21 N18 110.4(6) . .
N10 C22 N18 112.3(6) . .
N10 C22 H22A 109.1 . .
N18 C22 H22A 109.1 . .
N10 C22 H22B 109.1 . .
N18 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
N20 C23 N7 113.7(5) . .
N20 C23 C1 103.7(6) . .
N7 C23 C1 103.2(6) . .
N20 C23 H23A 111.9 . .
N7 C23 H23A 111.9 . .
C1 C23 H23A 111.9 . .
N5 C24 N13 115.5(5) . .
N5 C24 H24A 108.4 . .
N13 C24 H24A 108.4 . .
N5 C24 H24B 108.4 . .
N13 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
O9 C25 N6 127.1(6) . .
O9 C25 N5 124.4(6) . .
N6 C25 N5 108.4(6) . .
N15 C26 N14 115.2(5) . .
N15 C26 C5 105.8(6) . .
N14 C26 C5 101.6(5) . .
N15 C26 H26A 111.2 . .
N14 C26 H26A 111.2 . .
C5 C26 H26A 111.2 . .
N6 C27 N19 114.7(5) . .
N6 C27 C16 105.1(5) . .
N19 C27 C16 103.4(5) . .
N6 C27 H27A 111.1 . .
N19 C27 H27A 111.1 . .
C16 C27 H27A 111.1 . .
N9 C28 N17 114.1(6) . .
N9 C28 H28A 108.7 . .
N17 C28 H28A 108.7 . .
N9 C28 H28B 108.7 . .
N17 C28 H28B 108.8 . .
H28A C28 H28B 107.6 . .
O7 C29 N13 123.6(7) . .
O7 C29 N14 124.8(7) . .
N13 C29 N14 111.6(6) . .
O1 C30 N1 125.0(6) . .
O1 C30 N7 122.4(6) . .
N1 C30 N7 112.6(6) . .
N16 C7 N14 113.3(5) . .
N16 C7 H7A 108.9 . .
N14 C7 H7A 108.9 . .
N16 C7 H7B 108.9 . .
N14 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
O11 C36 C35 113.7(6) . .
O11 C36 C31 126.3(6) . .
C35 C36 C31 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
O12 C33 C32 121.6(9) . .
O12 C33 C34 118.4(9) . .
C32 C33 C34 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C32 C31 C36 120.0 . .
C32 C31 H31A 120.0 . .
C36 C31 H31A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.293(5) .
Dy1 O7 2.293(5) 6_664
Dy1 O4W 2.309(4) .
Dy1 O3W 2.343(4) .
Dy1 O2 2.344(5) .
Dy1 O6 2.346(5) 6_664
Dy1 O1W 2.353(5) .
Dy1 O2W 2.352(6) .
O1 C30 1.260(8) .
O2 C19 1.245(9) .
O3 C8 1.211(9) .
O4 C17 1.202(8) .
O5 C20 1.180(8) .
O6 C21 1.246(8) .
O6 Dy1 2.346(5) 5_455
O7 C29 1.259(8) .
O7 Dy1 2.293(5) 5_455
O8 C18 1.209(8) .
O9 C25 1.236(9) .
O10 C15 1.215(8) .
O11 C36 1.354(9) .
O12 C33 1.338(8) .
N1 C30 1.319(8) .
N1 C10 1.455(10) .
N1 C1 1.466(9) .
N2 C19 1.360(9) .
N2 C2 1.402(10) .
N2 C10 1.463(10) .
N3 C18 1.378(10) .
N3 C12 1.438(12) .
N3 C2 1.489(10) .
N4 C15 1.373(9) .
N4 C12 1.423(12) .
N4 C1 1.469(10) .
N5 C25 1.403(8) .
N5 C24 1.429(8) .
N5 C16 1.459(9) .
N6 C25 1.329(8) .
N6 C27 1.441(9) .
N6 C9 1.476(8) .
N7 C30 1.336(9) .
N7 C14 1.419(9) .
N7 C23 1.492(9) .
N8 C8 1.396(8) .
N8 C6 1.444(10) .
N8 C3 1.452(9) .
N9 C17 1.380(7) .
N9 C28 1.436(8) .
N9 C16 1.442(9) .
N10 C18 1.364(10) .
N10 C4 1.430(9) .
N10 C22 1.451(10) .
N11 C19 1.379(10) .
N11 C11 1.444(10) .
N11 C4 1.456(9) .
N12 C8 1.374(10) .
N12 C13 1.436(9) .
N12 C11 1.469(8) .
N13 C29 1.338(10) .
N13 C5 1.443(8) .
N13 C24 1.445(10) .
N14 C29 1.350(10) .
N14 C7 1.441(10) .
N14 C26 1.476(9) .
N15 C20 1.410(10) .
N15 C26 1.424(9) .
N15 C3 1.433(11) .
N16 C21 1.325(8) .
N16 C7 1.423(8) .
N16 C6 1.463(9) .
N17 C20 1.377(9) .
N17 C5 1.462(8) .
N17 C28 1.460(10) .
N18 C21 1.365(8) .
N18 C22 1.442(9) .
N18 C13 1.483(10) .
N19 C17 1.379(9) .
N19 C14 1.453(7) .
N19 C27 1.462(8) .
N20 C15 1.355(10) .
N20 C9 1.413(8) .
N20 C23 1.465(8) .
C1 C23 1.525(11) .
C1 H1A 0.9900 .
C2 C4 1.544(12) .
C2 H2A 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9900 .
C5 C26 1.551(11) .
C5 H5A 0.9900 .
C6 C13 1.545(8) .
C6 H6A 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 H13A 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C16 C27 1.533(9) .
C16 H16A 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 H23A 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C26 H26A 0.9900 .
C27 H27A 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C36 C35 1.3900 .
C36 C31 1.3900 .
C35 C34 1.3900 .
C35 H35A 0.9400 .
C34 C33 1.3900 .
C34 H34A 0.9400 .
C33 C32 1.3900 .
C32 C31 1.3900 .
C32 H32A 0.9400 .
C31 H31A 0.9400 .
