#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:09:14 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238579.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_7238579
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 ' R '
_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            compound2a
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61'
_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                   14.4478(18)
_cell_length_b                   14.4478(18)
_cell_length_c                   46.109(12)
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.40
_cell_volume                     8335(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            58125
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4542
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+20.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                9527
_reflns_number_total             10420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01132h.txt
_cod_data_source_block           2a
_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_sg_symbol_H-M      P6(1)
_cod_database_code               7238579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, 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 0.331105(10) 0.540121(11) 0.597170(4) 0.01911(3) Uani 1 1 d .
O1W O 0.31084(18) 0.68304(18) 0.58032(6) 0.0320(7) Uani 1 1 d .
H1WA H 0.2639 0.6900 0.5897 0.038 Uiso 1 1 d R
H1WB H 0.3453 0.7374 0.5695 0.038 Uiso 1 1 d R
O2W O 0.15005(17) 0.48820(17) 0.59671(7) 0.0331(7) Uani 1 1 d .
H2WA H 0.1393 0.5363 0.6039 0.040 Uiso 1 1 d R
H2WB H 0.0998 0.4274 0.6021 0.040 Uiso 1 1 d R
O3W O 0.44315(17) 0.46692(18) 0.59960(6) 0.0332(7) Uani 1 1 d .
H3WA H 0.4235 0.4026 0.5952 0.040 Uiso 1 1 d R
H3WB H 0.4999 0.5080 0.5903 0.040 Uiso 1 1 d R
O4W O 0.50590(19) 0.6790(2) 0.60771(6) 0.0359(8) Uani 1 1 d .
H4WA H 0.5545 0.6779 0.5976 0.043 Uiso 1 1 d R
H4WB H 0.5308 0.7407 0.6152 0.043 Uiso 1 1 d R
O5W O 1.0420(3) 0.4844(4) 0.46316(17) 0.135(2) Uani 1 1 d D
H5WA H 1.0114 0.5161 0.4559 0.162 Uiso 1 1 d RD
H5WB H 1.0907 0.5281 0.4745 0.162 Uiso 1 1 d R
O6W O -0.0354(4) -0.0533(4) 0.51983(10) 0.104(2) Uani 1 1 d .
H6WA H -0.0631 -0.0189 0.5124 0.124 Uiso 1 1 d R
H6WB H -0.0678 -0.0824 0.5355 0.124 Uiso 1 1 d R
O7W O 1.0166(3) 0.5877(4) 0.54115(13) 0.102(2) Uani 1 1 d .
H7WA H 1.0172 0.5540 0.5562 0.122 Uiso 1 1 d R
H7WB H 1.0773 0.6147 0.5329 0.122 Uiso 1 1 d R
O8W O 0.6836(6) 0.9470(4) 0.46923(16) 0.148(3) Uani 1 1 d .
H8WA H 0.6712 0.9599 0.4521 0.178 Uiso 1 1 d R
H8WB H 0.6979 0.8967 0.4684 0.178 Uiso 1 1 d R
O9W O 0.4366(3) 0.8347(3) 0.54375(10) 0.0773(14) Uani 1 1 d .
H9WA H 0.4023 0.8505 0.5316 0.093 Uiso 1 1 d R
H9WB H 0.4903 0.8923 0.5496 0.093 Uiso 1 1 d R
O10W O 0.9541(4) 0.2130(8) 0.54971(14) 0.201(5) Uani 1 1 d .
H10A H 0.9706 0.2386 0.5667 0.242 Uiso 1 1 d R
H10B H 0.9491 0.2580 0.5389 0.242 Uiso 1 1 d R
O11W O 0.0171(4) 0.4029(4) 0.39654(16) 0.144(3) Uani 1 1 d .
H11C H 0.0232 0.4412 0.4112 0.172 Uiso 1 1 d R
H11D H 0.0171 0.3473 0.4026 0.172 Uiso 1 1 d R
C31 C -0.0454(4) 0.7342(4) 0.44130(16) 0.082(2) Uani 1 1 d .
C32 C -0.0200(4) 0.8309(4) 0.45385(15) 0.0655(18) Uani 1 1 d .
H32 H 0.0274 0.8578 0.4696 0.079 Uiso 1 1 calc R
C33 C -0.0666(4) 0.8882(4) 0.44255(13) 0.0636(18) Uani 1 1 d .
H33 H -0.0518 0.9528 0.4514 0.076 Uiso 1 1 calc R
C34 C -0.1347(4) 0.8517(4) 0.41843(13) 0.0610(18) Uani 1 1 d .
C35 C -0.1583(4) 0.7554(5) 0.40659(15) 0.085(2) Uani 1 1 d .
H35 H -0.2040 0.7289 0.3904 0.102 Uiso 1 1 calc R
C36 C -0.1143(4) 0.6954(4) 0.41857(15) 0.087(2) Uani 1 1 d .
H36 H -0.1330 0.6282 0.4107 0.105 Uiso 1 1 calc R
O11 O -0.0060(4) 0.6729(4) 0.45147(15) 0.137(2) Uani 1 1 d .
H11 H 0.0343 0.7034 0.4654 0.205 Uiso 1 1 calc R
O12 O -0.1796(3) 0.9062(3) 0.40654(10) 0.0749(14) Uani 1 1 d .
H12 H -0.1588 0.9632 0.4154 0.112 Uiso 1 1 calc R
C1 C 0.4158(2) 0.6176(2) 0.52686(7) 0.0207(8) Uani 1 1 d .
C2 C 0.4817(2) 0.7005(2) 0.48227(8) 0.0199(8) Uani 1 1 d .
H2A H 0.5026 0.7759 0.4784 0.024 Uiso 1 1 calc R
C3 C 0.3565(2) 0.6237(2) 0.47969(8) 0.0224(8) Uani 1 1 d .
H3A H 0.3192 0.6625 0.4739 0.027 Uiso 1 1 calc R
C4 C 0.4445(2) 0.5678(2) 0.44689(7) 0.0214(8) Uani 1 1 d .
C5 C 0.2226(2) 0.5134(2) 0.51978(8) 0.0217(8) Uani 1 1 d .
H5A H 0.1731 0.5227 0.5072 0.026 Uiso 1 1 calc R
H5B H 0.2163 0.5359 0.5394 0.026 Uiso 1 1 calc R
C6 C 0.2497(2) 0.4496(2) 0.45110(7) 0.0209(8) Uani 1 1 d .
H6A H 0.2557 0.4276 0.4314 0.025 Uiso 1 1 calc R
H6B H 0.1904 0.4643 0.4512 0.025 Uiso 1 1 calc R
C7 C 0.2083(2) 0.3508(2) 0.54270(8) 0.0212(8) Uani 1 1 d .
C8 C 0.1480(2) 0.3325(2) 0.49472(8) 0.0223(9) Uani 1 1 d .
H8A H 0.0796 0.3259 0.4883 0.027 Uiso 1 1 calc R
C9 C 0.1332(2) 0.2256(3) 0.50560(8) 0.0242(9) Uani 1 1 d .
H9A H 0.0566 0.1702 0.5063 0.029 Uiso 1 1 calc R
C10 C 0.2369(2) 0.2789(3) 0.46352(7) 0.0217(9) Uani 1 1 d .
C11 C 0.1704(3) 0.1688(3) 0.55487(8) 0.0273(10) Uani 1 1 d .
H11A H 0.1669 0.1920 0.5746 0.033 Uiso 1 1 calc R
H11B H 0.1034 0.1023 0.5511 0.033 Uiso 1 1 calc R
C12 C 0.1986(3) 0.1056(3) 0.48381(8) 0.0249(9) Uani 1 1 d .
H12A H 0.1300 0.0445 0.4897 0.030 Uiso 1 1 calc R
H12B H 0.2129 0.0929 0.4639 0.030 Uiso 1 1 calc R
C13 C 0.3441(3) 0.1961(3) 0.57116(8) 0.0255(9) Uani 1 1 d .
C14 C 0.2659(2) 0.0755(2) 0.53197(8) 0.0226(9) Uani 1 1 d .
H14A H 0.2056 0.0014 0.5340 0.027 Uiso 1 1 calc R
C15 C 0.3731(3) 0.0838(3) 0.54091(8) 0.0287(10) Uani 1 1 d .
H15A H 0.3625 0.0150 0.5485 0.034 Uiso 1 1 calc R
C16 C 0.3759(2) 0.1251(2) 0.49161(8) 0.0219(9) Uani 1 1 d .
C17 C 0.5087(3) 0.1920(3) 0.58019(9) 0.0303(10) Uani 1 1 d .
H17A H 0.5173 0.1289 0.5814 0.036 Uiso 1 1 calc R
H17B H 0.4968 0.2094 0.5999 0.036 Uiso 1 1 calc R
C18 C 0.5376(2) 0.1280(2) 0.51138(9) 0.0269(9) Uani 1 1 d .
H18A H 0.5448 0.0793 0.5248 0.032 Uiso 1 1 calc R
H18B H 0.5488 0.1103 0.4916 0.032 Uiso 1 1 calc R
C19 C 0.6431(2) 0.3845(3) 0.57642(7) 0.0216(8) Uani 1 1 d .
C20 C 0.6717(2) 0.2731(2) 0.54570(7) 0.0220(8) Uani 1 1 d .
H20A H 0.7055 0.2314 0.5520 0.026 Uiso 1 1 calc R
C21 C 0.7567(2) 0.3918(2) 0.53928(7) 0.0208(8) Uani 1 1 d .
H21A H 0.8303 0.4048 0.5420 0.025 Uiso 1 1 calc R
C22 C 0.6565(2) 0.3141(2) 0.49747(7) 0.0191(8) Uani 1 1 d .
C23 C 0.7843(2) 0.5651(3) 0.56154(7) 0.0217(9) Uani 1 1 d .
H23A H 0.8608 0.5940 0.5581 0.026 Uiso 1 1 calc R
H23B H 0.7761 0.5866 0.5811 0.026 Uiso 1 1 calc R
C24 C 0.8035(2) 0.4966(2) 0.49153(8) 0.0243(9) Uani 1 1 d .
H24A H 0.8034 0.4720 0.4717 0.029 Uiso 1 1 calc R
H24B H 0.8768 0.5289 0.4989 0.029 Uiso 1 1 calc R
C25 C 0.6810(2) 0.6523(2) 0.54911(8) 0.0207(8) Uani 1 1 d .
C26 C 0.7968(2) 0.6557(3) 0.51295(8) 0.0232(9) Uani 1 1 d .
H26A H 0.8748 0.7031 0.5153 0.028 Uiso 1 1 calc R
C27 C 0.7419(2) 0.7185(2) 0.50220(7) 0.0200(8) Uani 1 1 d .
H27A H 0.7949 0.7928 0.4968 0.024 Uiso 1 1 calc R
C28 C 0.7042(2) 0.5795(2) 0.46986(7) 0.0170(8) Uani 1 1 d .
C29 C 0.6060(2) 0.7551(2) 0.52621(8) 0.0206(9) Uani 1 1 d .
H29A H 0.6410 0.8246 0.5164 0.025 Uiso 1 1 calc R
H29B H 0.5907 0.7666 0.5462 0.025 Uiso 1 1 calc R
C30 C 0.6338(2) 0.6952(2) 0.45591(8) 0.0222(8) Uani 1 1 d .
H30A H 0.6729 0.7735 0.4567 0.027 Uiso 1 1 calc R
H30B H 0.6439 0.6743 0.4365 0.027 Uiso 1 1 calc R
N1 N 0.5057(2) 0.6856(2) 0.51161(6) 0.0223(7) Uani 1 1 d .
N2 N 0.32884(19) 0.5809(2) 0.50963(6) 0.0206(7) Uani 1 1 d .
N3 N 0.52183(19) 0.6579(2) 0.46003(6) 0.0206(7) Uani 1 1 d .
N4 N 0.3472(2) 0.5471(2) 0.45800(7) 0.0247(8) Uani 1 1 d .
N5 N 0.19109(19) 0.4013(2) 0.52044(6) 0.0209(7) Uani 1 1 d .
N6 N 0.1798(2) 0.2498(2) 0.53455(6) 0.0236(8) Uani 1 1 d .
N7 N 0.2243(2) 0.3620(2) 0.47072(7) 0.0249(8) Uani 1 1 d .
N8 N 0.1897(2) 0.2004(2) 0.48433(7) 0.0273(8) Uani 1 1 d .
N9 N 0.2570(2) 0.1481(2) 0.55314(7) 0.0267(8) Uani 1 1 d .
N10 N 0.4166(2) 0.1664(2) 0.56270(7) 0.0275(8) Uani 1 1 d .
N11 N 0.2805(2) 0.1104(2) 0.50223(6) 0.0226(8) Uani 1 1 d .
N12 N 0.4308(2) 0.1125(2) 0.51368(6) 0.0238(7) Uani 1 1 d .
N13 N 0.6075(2) 0.2819(2) 0.56871(7) 0.0274(8) Uani 1 1 d .
N14 N 0.7313(2) 0.4502(2) 0.56034(6) 0.0227(7) Uani 1 1 d .
N15 N 0.6171(2) 0.2350(2) 0.51788(7) 0.0256(8) Uani 1 1 d .
N16 N 0.7365(2) 0.4072(2) 0.50893(6) 0.0217(7) Uani 1 1 d .
N17 N 0.74449(19) 0.61193(19) 0.54075(6) 0.0184(7) Uani 1 1 d .
N18 N 0.67874(19) 0.71492(18) 0.52697(6) 0.0184(7) Uani 1 1 d .
N19 N 0.77247(19) 0.57808(19) 0.49059(6) 0.0194(7) Uani 1 1 d .
N20 N 0.67966(19) 0.65549(19) 0.47683(6) 0.0199(7) Uani 1 1 d .
O1 O 0.41626(16) 0.59403(18) 0.55265(5) 0.0231(6) Uani 1 1 d .
O2 O 0.24236(17) 0.38844(18) 0.56729(5) 0.0255(6) Uani 1 1 d .
O3 O 0.35346(18) 0.25369(18) 0.59167(6) 0.0308(7) Uani 1 1 d .
O4 O 0.60695(17) 0.41398(18) 0.59604(6) 0.0310(7) Uani 1 1 d .
O5 O 0.63650(17) 0.63713(18) 0.57249(5) 0.0262(6) Uani 1 1 d .
O7 O 0.45729(16) 0.51787(17) 0.42831(6) 0.0285(6) Uani 1 1 d .
O8 O 0.28155(17) 0.27182(18) 0.44136(6) 0.0279(7) Uani 1 1 d .
O9 O 0.40454(17) 0.14560(17) 0.46637(5) 0.0229(6) Uani 1 1 d .
O10 O 0.62606(17) 0.30370(17) 0.47200(5) 0.0257(6) Uani 1 1 d .
O6 O 0.67103(17) 0.52194(18) 0.44821(5) 0.0255(7) Uani 1 1 d .
N21 N -0.0552(3) 0.1568(3) 0.44092(8) 0.0770(17) Uani 1 1 d D
O13 O -0.1209(4) 0.1072(4) 0.42095(10) 0.130(2) Uani 1 1 d D
O14 O 0.0242(3) 0.2478(4) 0.43743(15) 0.134(3) Uani 1 1 d D
O15 O -0.0765(5) 0.1170(5) 0.46611(10) 0.160(3) Uani 1 1 d D
N22 N 0.8623(3) 0.2823(4) 0.49467(9) 0.129(2) Uani 1 1 d D
O16 O 0.8606(4) 0.3109(4) 0.46845(11) 0.175(3) Uani 1 1 d D
O17 O 0.9348(4) 0.3413(4) 0.51193(15) 0.176(4) Uani 1 1 d D
O18 O 0.7854(5) 0.1882(5) 0.50328(19) 0.215(5) Uani 1 1 d D
O19 O 0.1907(5) 0.7080(3) 0.4976(2) 0.170(3) Uiso 1 1 d D
N23 N 0.2194(3) 0.8051(4) 0.5044(3) 0.196(8) Uiso 1 1 d D
O20 O 0.1416(4) 0.8203(5) 0.5007(3) 0.213(5) Uiso 1 1 d D
O21 O 0.3186(4) 0.8761(7) 0.5005(4) 0.219(8) Uiso 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
O10 Dy1 O1 135.44(8) 5 .
O10 Dy1 O2W 80.05(10) 5 .
O1 Dy1 O2W 114.91(10) . .
O10 Dy1 O3W 115.99(9) 5 .
O1 Dy1 O3W 79.82(10) . .
O2W Dy1 O3W 140.69(8) . .
O10 Dy1 O2 146.30(9) 5 .
O1 Dy1 O2 75.22(8) . .
O2W Dy1 O2 72.18(9) . .
O3W Dy1 O2 77.57(9) . .
O10 Dy1 O1W 74.87(9) 5 .
O1 Dy1 O1W 72.03(9) . .
O2W Dy1 O1W 70.63(8) . .
O3W Dy1 O1W 146.05(8) . .
O2 Dy1 O1W 111.99(9) . .
O10 Dy1 O4W 72.34(10) 5 .
O1 Dy1 O4W 74.59(8) . .
O2W Dy1 O4W 145.71(10) . .
O3W Dy1 O4W 71.70(10) . .
O2 Dy1 O4W 139.94(10) . .
O1W Dy1 O4W 82.65(10) . .
O10 Dy1 O9 75.37(8) 5 5
O1 Dy1 O9 146.69(8) . 5
O2W Dy1 O9 77.38(10) . 5
O3W Dy1 O9 73.18(9) . 5
O2 Dy1 O9 80.16(8) . 5
O1W Dy1 O9 139.28(8) . 5
O4W Dy1 O9 113.60(10) . 5
Dy1 O1W H1WA 113.1 . .
Dy1 O1W H1WB 137.0 . .
H1WA O1W H1WB 108.7 . .
Dy1 O2W H2WA 111.5 . .
Dy1 O2W H2WB 124.8 . .
H2WA O2W H2WB 108.7 . .
Dy1 O3W H3WA 123.7 . .
Dy1 O3W H3WB 107.7 . .
H3WA O3W H3WB 108.7 . .
Dy1 O4W H4WA 114.4 . .
Dy1 O4W H4WB 133.4 . .
H4WA O4W H4WB 108.7 . .
H5WA O5W H5WB 107.6 . .
H6WA O6W H6WB 109.0 . .
H7WA O7W H7WB 109.0 . .
H8WA O8W H8WB 108.5 . .
H9WA O9W H9WB 108.4 . .
H10A O10W H10B 108.6 . .
H11C O11W H11D 107.7 . .
O11 C31 C36 117.3(6) . .
O11 C31 C32 122.1(6) . .
C36 C31 C32 120.6(7) . .
C31 C32 C33 118.6(6) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 121.8(6) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
O12 C34 C35 118.5(5) . .
O12 C34 C33 123.4(5) . .
C35 C34 C33 118.0(6) . .
C34 C35 C36 120.4(6) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.6(6) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C31 O11 H11 109.5 . .
C34 O12 H12 109.5 . .
O1 C1 N2 126.1(3) . .
O1 C1 N1 123.9(3) . .
N2 C1 N1 110.0(3) . .
N1 C2 N3 114.9(3) . .
N1 C2 C3 104.0(2) . .
N3 C2 C3 101.9(2) . .
N1 C2 H2A 111.8 . .
N3 C2 H2A 111.8 . .
C3 C2 H2A 111.8 . .
N4 C3 N2 115.0(3) . .
N4 C3 C2 103.0(3) . .
N2 C3 C2 101.4(2) . .
N4 C3 H3A 112.2 . .
N2 C3 H3A 112.2 . .
C2 C3 H3A 112.2 . .
O7 C4 N3 126.6(3) . .
O7 C4 N4 125.7(3) . .
N3 C4 N4 107.6(3) . .
N2 C5 N5 113.7(3) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 114.4(3) . .
N4 C6 H6A 108.7 . .
N7 C6 H6A 108.7 . .
N4 C6 H6B 108.7 . .
N7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 126.5(3) . .
O2 C7 N6 124.2(3) . .
N5 C7 N6 109.3(3) . .
N7 C8 N5 114.2(2) . .
N7 C8 C9 104.2(3) . .
N5 C8 C9 102.4(3) . .
N7 C8 H8A 111.8 . .
N5 C8 H8A 111.8 . .
C9 C8 H8A 111.8 . .
N8 C9 N6 115.7(3) . .
N8 C9 C8 102.8(3) . .
N6 C9 C8 104.1(3) . .
N8 C9 H9A 111.2 . .
N6 C9 H9A 111.2 . .
C8 C9 H9A 111.2 . .
O8 C10 N7 125.9(3) . .
O8 C10 N8 124.7(4) . .
N7 C10 N8 109.4(3) . .
N9 C11 N6 113.2(3) . .
N9 C11 H11A 108.9 . .
N6 C11 H11A 108.9 . .
N9 C11 H11B 108.9 . .
N6 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 114.2(3) . .
N11 C12 H12A 108.7 . .
N8 C12 H12A 108.7 . .
N11 C12 H12B 108.7 . .
N8 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 126.2(3) . .
O3 C13 N9 125.0(4) . .
N10 C13 N9 108.7(3) . .
N11 C14 N9 115.3(3) . .
N11 C14 C15 105.1(3) . .
N9 C14 C15 102.0(3) . .
N11 C14 H14A 111.3 . .
N9 C14 H14A 111.3 . .
C15 C14 H14A 111.3 . .
N10 C15 N12 114.6(2) . .
N10 C15 C14 104.7(3) . .
N12 C15 C14 101.7(3) . .
N10 C15 H15A 111.7 . .
N12 C15 H15A 111.7 . .
C14 C15 H15A 111.7 . .
O9 C16 N12 126.7(3) . .
O9 C16 N11 124.7(3) . .
N12 C16 N11 108.7(3) . .
N10 C17 N13 113.0(3) . .
N10 C17 H17A 109.0 . .
N13 C17 H17A 109.0 . .
N10 C17 H17B 109.0 . .
N13 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N15 C18 N12 111.7(3) . .
N15 C18 H18A 109.3 . .
N12 C18 H18A 109.3 . .
N15 C18 H18B 109.3 . .
N12 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
O4 C19 N13 125.6(3) . .
O4 C19 N14 124.9(3) . .
N13 C19 N14 109.3(3) . .
N13 C20 N15 115.1(3) . .
N13 C20 C21 103.2(3) . .
N15 C20 C21 103.1(3) . .
N13 C20 H20A 111.6 . .
N15 C20 H20A 111.6 . .
C21 C20 H20A 111.6 . .
N14 C21 N16 114.9(3) . .
N14 C21 C20 102.9(3) . .
N16 C21 C20 103.9(2) . .
N14 C21 H21A 111.5 . .
N16 C21 H21A 111.5 . .
C20 C21 H21A 111.5 . .
O10 C22 N15 125.4(3) . .
O10 C22 N16 124.1(3) . .
N15 C22 N16 110.5(3) . .
N14 C23 N17 114.0(2) . .
N14 C23 H23A 108.8 . .
N17 C23 H23A 108.8 . .
N14 C23 H23B 108.8 . .
N17 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 114.1(3) . .
N16 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N16 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 125.4(3) . .
O5 C25 N18 126.3(4) . .
N17 C25 N18 108.3(3) . .
N19 C26 N17 114.9(2) . .
N19 C26 C27 103.3(3) . .
N17 C26 C27 103.2(3) . .
N19 C26 H26A 111.6 . .
N17 C26 H26A 111.6 . .
C27 C26 H26A 111.6 . .
N18 C27 N20 115.1(2) . .
N18 C27 C26 102.9(3) . .
N20 C27 C26 102.9(3) . .
N18 C27 H27A 111.7 . .
N20 C27 H27A 111.7 . .
C26 C27 H27A 111.7 . .
O6 C28 N20 124.7(3) . .
O6 C28 N19 126.1(3) . .
N20 C28 N19 109.1(3) . .
N18 C29 N1 114.3(3) . .
N18 C29 H29A 108.7 . .
N1 C29 H29A 108.7 . .
N18 C29 H29B 108.7 . .
N1 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N3 C30 N20 114.6(3) . .
N3 C30 H30A 108.6 . .
N20 C30 H30A 108.6 . .
N3 C30 H30B 108.6 . .
N20 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
C1 N1 C2 112.2(3) . .
C1 N1 C29 121.3(3) . .
C2 N1 C29 124.3(2) . .
C1 N2 C5 123.2(3) . .
C1 N2 C3 112.3(2) . .
C5 N2 C3 124.4(3) . .
C4 N3 C30 122.1(3) . .
C4 N3 C2 114.0(3) . .
C30 N3 C2 123.0(2) . .
C4 N4 C6 121.4(3) . .
C4 N4 C3 113.3(2) . .
C6 N4 C3 124.8(3) . .
C7 N5 C5 125.4(3) . .
C7 N5 C8 112.2(3) . .
C5 N5 C8 122.0(3) . .
C7 N6 C11 123.0(3) . .
C7 N6 C9 111.5(3) . .
C11 N6 C9 123.5(3) . .
C10 N7 C6 122.6(3) . .
C10 N7 C8 110.2(3) . .
C6 N7 C8 123.5(3) . .
C10 N8 C9 112.1(3) . .
C10 N8 C12 121.9(3) . .
C9 N8 C12 125.9(3) . .
C13 N9 C11 122.7(3) . .
C13 N9 C14 111.9(3) . .
C11 N9 C14 125.4(3) . .
C13 N10 C17 120.9(3) . .
C13 N10 C15 111.9(3) . .
C17 N10 C15 124.6(4) . .
C16 N11 C12 122.5(3) . .
C16 N11 C14 110.7(3) . .
C12 N11 C14 125.2(3) . .
C16 N12 C18 125.0(3) . .
C16 N12 C15 113.4(3) . .
C18 N12 C15 121.6(3) . .
C19 N13 C20 112.2(2) . .
C19 N13 C17 123.0(3) . .
C20 N13 C17 124.5(3) . .
C19 N14 C23 123.7(3) . .
C19 N14 C21 112.3(3) . .
C23 N14 C21 123.6(3) . .
C22 N15 C18 122.4(3) . .
C22 N15 C20 111.7(2) . .
C18 N15 C20 125.7(3) . .
C22 N16 C24 122.4(3) . .
C22 N16 C21 110.7(2) . .
C24 N16 C21 125.5(2) . .
C25 N17 C23 121.4(3) . .
C25 N17 C26 112.0(3) . .
C23 N17 C26 122.9(3) . .
C25 N18 C29 123.2(3) . .
C25 N18 C27 112.8(3) . .
C29 N18 C27 122.9(3) . .
C28 N19 C26 112.6(3) . .
C28 N19 C24 123.0(3) . .
C26 N19 C24 123.9(3) . .
C28 N20 C30 121.6(3) . .
C28 N20 C27 111.3(3) . .
C30 N20 C27 122.9(3) . .
C1 O1 Dy1 150.2(2) . .
C7 O2 Dy1 148.3(2) . .
C16 O9 Dy1 150.8(2) . 6_554
C22 O10 Dy1 155.3(2) . 6_554
O14 N21 O13 122.6(5) . .
O14 N21 O15 118.9(5) . .
O13 N21 O15 118.1(4) . .
O17 N22 O16 121.7(5) . .
O17 N22 O18 120.0(6) . .
O16 N22 O18 118.4(5) . .
O20 N23 O19 109.3(6) . .
O20 N23 O21 125.1(8) . .
O19 N23 O21 117.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O10 2.318(2) 5
Dy1 O1 2.318(2) .
Dy1 O2W 2.333(2) .
Dy1 O3W 2.337(3) .
Dy1 O2 2.353(2) .
Dy1 O1W 2.357(3) .
Dy1 O4W 2.361(2) .
Dy1 O9 2.370(2) 5
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2W H2WA 0.8502 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8498 .
O4W H4WA 0.8499 .
O4W H4WB 0.8500 .
O5W H5WA 0.8499 .
O5W H5WB 0.8500 .
O6W H6WA 0.8499 .
O6W H6WB 0.8501 .
O7W H7WA 0.8498 .
O7W H7WB 0.8504 .
O8W H8WA 0.8496 .
O8W H8WB 0.8500 .
O9W H9WA 0.8503 .
O9W H9WB 0.8499 .
O10W H10A 0.8499 .
O10W H10B 0.8499 .
O11W H11C 0.8500 .
O11W H11D 0.8502 .
C31 O11 1.353(9) .
C31 C36 1.359(9) .
C31 C32 1.382(9) .
C32 C33 1.402(10) .
C32 H32 0.9400 .
C33 C34 1.401(8) .
C33 H33 0.9400 .
C34 O12 1.361(8) .
C34 C35 1.370(9) .
C35 C36 1.418(10) .
C35 H35 0.9400 .
C36 H36 0.9400 .
O11 H11 0.8300 .
O12 H12 0.8300 .
C1 O1 1.238(4) .
C1 N2 1.350(4) .
C1 N1 1.368(4) .
C2 N1 1.439(5) .
C2 N3 1.457(5) .
C2 C3 1.584(4) .
C2 H2A 0.9900 .
C3 N4 1.447(5) .
C3 N2 1.483(4) .
C3 H3A 0.9900 .
C4 O7 1.193(5) .
C4 N3 1.362(4) .
C4 N4 1.381(5) .
C5 N2 1.425(4) .
C5 N5 1.447(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.443(4) .
C6 N7 1.446(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.247(4) .
C7 N5 1.352(5) .
C7 N6 1.357(4) .
C8 N7 1.467(4) .
C8 N5 1.470(4) .
C8 C9 1.533(5) .
C8 H8A 0.9900 .
C9 N8 1.435(5) .
C9 N6 1.457(5) .
C9 H9A 0.9900 .
C10 O8 1.239(4) .
C10 N7 1.343(5) .
C10 N8 1.378(4) .
C11 N9 1.426(5) .
C11 N6 1.452(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.429(5) .
C12 N8 1.439(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.222(4) .
C13 N10 1.371(6) .
C13 N9 1.372(4) .
C14 N11 1.440(5) .
C14 N9 1.485(5) .
C14 C15 1.549(5) .
C14 H14A 0.9900 .
C15 N10 1.442(5) .
C15 N12 1.448(5) .
C15 H15A 0.9900 .
C16 O9 1.221(4) .
C16 N12 1.358(5) .
C16 N11 1.375(5) .
C17 N10 1.438(5) .
C17 N13 1.466(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.423(4) .
C18 N12 1.448(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.222(5) .
C19 N13 1.352(5) .
C19 N14 1.365(4) .
C20 N13 1.456(5) .
C20 N15 1.462(4) .
C20 C21 1.559(4) .
C20 H20A 0.9900 .
C21 N14 1.450(5) .
C21 N16 1.469(5) .
C21 H21A 0.9900 .
C22 O10 1.236(4) .
C22 N15 1.365(4) .
C22 N16 1.367(4) .
C23 N14 1.440(4) .
C23 N17 1.448(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.414(4) .
C24 N19 1.455(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.217(4) .
C25 N17 1.366(5) .
C25 N18 1.374(5) .
C26 N19 1.431(4) .
C26 N17 1.462(4) .
C26 C27 1.555(5) .
C26 H26A 0.9900 .
C27 N18 1.447(4) .
C27 N20 1.479(4) .
C27 H27A 0.9900 .
C28 O6 1.233(4) .
C28 N20 1.350(5) .
C28 N19 1.381(4) .
C29 N18 1.432(5) .
C29 N1 1.452(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N3 1.439(4) .
C30 N20 1.442(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
O9 Dy1 2.370(2) 6_554
O10 Dy1 2.318(2) 6_554
N21 O14 1.250(5) .
N21 O13 1.258(5) .
N21 O15 1.264(5) .
N22 O17 1.251(6) .
N22 O16 1.282(6) .
N22 O18 1.315(6) .
O19 N23 1.287(7) .
N23 O20 1.259(7) .
N23 O21 1.292(6) .
