#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508910.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508910
loop_
_publ_author_name
'George, Sumod'
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Supramolecular Solids Assembled with the Aid of Lanthanide Ions
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2651
_journal_paper_doi               10.1021/cg060520r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C150 H94 Cl3 Dy4 N14 O30'
_chemical_formula_sum            'C150 H94 Cl3 Dy4 N14 O30'
_chemical_formula_weight         3328.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.264(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6561(4)
_cell_length_b                   23.9803(5)
_cell_length_c                   30.9598(9)
_cell_measurement_reflns_used    18198
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.41
_cell_volume                     15434.6(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. Phi & Omega scan'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            66159
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             6588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         18313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                12256
_reflns_number_total             18313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060520rsup1.cif
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4508910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.086634(12) 0.273079(11) 0.301161(8) 0.02937(9) Uani 1 1 d .
Dy2 Dy -0.176923(13) 0.808783(11) 0.587350(9) 0.03283(9) Uani 1 1 d .
C1 C 0.1369(3) 0.3549(2) 0.01125(19) 0.0355(13) Uani 1 1 d .
C2 C 0.1190(3) 0.4064(3) 0.0281(2) 0.0512(17) Uani 1 1 d .
H2 H 0.1060 0.4109 0.0548 0.061 Uiso 1 1 calc R
C3 C 0.1238(3) 0.4467(3) -0.0001(2) 0.0520(17) Uani 1 1 d .
H3 H 0.1149 0.4852 0.0024 0.062 Uiso 1 1 calc R
C4 C 0.1451(3) 0.4208(3) -0.0355(2) 0.0400(14) Uani 1 1 d .
C5 C 0.1618(3) 0.4498(2) -0.0704(2) 0.0384(14) Uani 1 1 d .
C6 C 0.1825(3) 0.4232(2) -0.10408(19) 0.0350(13) Uani 1 1 d .
C7 C 0.2028(3) 0.4526(3) -0.1386(2) 0.0432(15) Uani 1 1 d .
H7 H 0.2083 0.4917 -0.1406 0.052 Uiso 1 1 calc R
C8 C 0.2123(3) 0.4136(2) -0.1672(2) 0.0402(14) Uani 1 1 d .
H8 H 0.2262 0.4203 -0.1933 0.048 Uiso 1 1 calc R
C9 C 0.1978(3) 0.3600(2) -0.15148(18) 0.0351(13) Uani 1 1 d .
C10 C 0.1923(2) 0.3104(2) -0.17567(18) 0.0304(12) Uani 1 1 d .
C11 C 0.1726(2) 0.2593(2) -0.16037(19) 0.0330(13) Uani 1 1 d .
C12 C 0.1599(3) 0.2094(3) -0.1851(2) 0.0459(16) Uani 1 1 d .
H12 H 0.1574 0.2052 -0.2160 0.055 Uiso 1 1 calc R
C13 C 0.1517(3) 0.1686(3) -0.1572(2) 0.0432(15) Uani 1 1 d .
H13 H 0.1411 0.1308 -0.1648 0.052 Uiso 1 1 calc R
C14 C 0.1622(3) 0.1940(2) -0.1134(2) 0.0328(13) Uani 1 1 d .
C15 C 0.1700(3) 0.1650(3) -0.0730(2) 0.0367(14) Uani 1 1 d .
C16 C 0.1767(3) 0.1919(2) -0.03138(19) 0.0323(13) Uani 1 1 d .
C17 C 0.1855(3) 0.1642(3) 0.0113(2) 0.0409(14) Uani 1 1 d .
H17 H 0.1954 0.1259 0.0172 0.049 Uiso 1 1 calc R
C18 C 0.1773(3) 0.2023(2) 0.0413(2) 0.0358(13) Uani 1 1 d .
H18 H 0.1795 0.1960 0.0720 0.043 Uiso 1 1 calc R
C19 C 0.1643(3) 0.2550(2) 0.01701(19) 0.0335(13) Uani 1 1 d .
C20 C 0.1445(3) 0.3042(2) 0.03383(19) 0.0329(13) Uani 1 1 d .
N21 N 0.1507(2) 0.36474(19) -0.02885(16) 0.0341(11) Uani 1 1 d .
N22 N 0.1807(2) 0.36740(19) -0.11208(15) 0.0314(10) Uani 1 1 d .
N23 N 0.1703(2) 0.25030(19) -0.11717(15) 0.0304(10) Uani 1 1 d .
N24 N 0.1677(2) 0.24853(18) -0.02658(16) 0.0305(10) Uani 1 1 d .
C25 C 0.1593(3) 0.5118(2) -0.0718(2) 0.0381(14) Uani 1 1 d .
C26 C 0.2125(3) 0.5434(3) -0.0512(2) 0.0442(15) Uani 1 1 d .
H26 H 0.2490 0.5255 -0.0319 0.053 Uiso 1 1 calc R
C27 C 0.2148(3) 0.5993(2) -0.05753(18) 0.0354(13) Uani 1 1 d .
H27 H 0.2526 0.6197 -0.0432 0.042 Uiso 1 1 calc R
C28 C 0.1609(3) 0.6270(3) -0.08534(17) 0.0335(13) Uani 1 1 d .
C29 C 0.1060(3) 0.5956(3) -0.1044(2) 0.0410(14) Uani 1 1 d .
H29 H 0.0687 0.6136 -0.1227 0.049 Uiso 1 1 calc R
C30 C 0.1045(3) 0.5389(3) -0.0975(2) 0.0472(16) Uani 1 1 d .
H30 H 0.0662 0.5185 -0.1103 0.057 Uiso 1 1 calc R
C31 C 0.1636(3) 0.6878(3) -0.09281(19) 0.0340(13) Uani 1 1 d .
O32 O 0.2106(2) 0.71479(18) -0.07233(15) 0.0428(10) Uani 1 1 d .
O33 O 0.11473(19) 0.71109(16) -0.12117(13) 0.0358(9) Uani 1 1 d .
C34 C 0.2101(3) 0.3107(2) -0.21853(19) 0.0329(13) Uani 1 1 d .
C35 C 0.1663(3) 0.3013(3) -0.2602(2) 0.0407(15) Uani 1 1 d .
H35 H 0.1223 0.2956 -0.2618 0.049 Uiso 1 1 calc R
C36 C 0.1846(3) 0.2999(3) -0.2997(2) 0.0448(16) Uani 1 1 d .
H36 H 0.1537 0.2940 -0.3279 0.054 Uiso 1 1 calc R
C37 C 0.2484(3) 0.3074(2) -0.29732(18) 0.0325(13) Uani 1 1 d .
C38 C 0.2926(3) 0.3208(2) -0.2571(2) 0.0376(14) Uani 1 1 d .
H38 H 0.3357 0.3294 -0.2564 0.045 Uiso 1 1 calc R
C39 C 0.2737(3) 0.3217(2) -0.2177(2) 0.0364(13) Uani 1 1 d .
H39 H 0.3045 0.3299 -0.1898 0.044 Uiso 1 1 calc R
C40 C 0.2716(3) 0.3000(2) -0.33846(18) 0.0301(12) Uani 1 1 d .
O41 O 0.23246(19) 0.30212(17) -0.37711(13) 0.0392(10) Uani 1 1 d .
O42 O 0.33136(17) 0.29229(16) -0.33376(12) 0.0303(8) Uani 1 1 d .
C43 C 0.1705(3) 0.1028(3) -0.0743(2) 0.0399(14) Uani 1 1 d .
C44 C 0.2145(3) 0.0753(3) -0.0906(3) 0.0545(19) Uani 1 1 d .
H44 H 0.2453 0.0965 -0.1002 0.065 Uiso 1 1 calc R
C45 C 0.2161(4) 0.0181(3) -0.0935(3) 0.064(2) Uani 1 1 d .
H45 H 0.2464 0.0002 -0.1059 0.077 Uiso 1 1 calc R
C46 C 0.1714(4) -0.0139(3) -0.0777(3) 0.066(2) Uani 1 1 d .
C47 C 0.1259(4) 0.0138(3) -0.0621(3) 0.059(2) Uani 1 1 d .
H47 H 0.0947 -0.0066 -0.0523 0.070 Uiso 1 1 calc R
C48 C 0.1260(3) 0.0719(3) -0.0609(2) 0.0514(17) Uani 1 1 d .
H48 H 0.0943 0.0906 -0.0505 0.062 Uiso 1 1 calc R
C49 C 0.1744(5) -0.0764(3) -0.0810(3) 0.085(3) Uani 1 1 d .
O50 O 0.1959(3) -0.09888(19) -0.1099(2) 0.088(2) Uani 1 1 d .
O51 O 0.1530(4) -0.1048(2) -0.0533(2) 0.095(2) Uani 1 1 d .
C52 C 0.1282(3) 0.3005(2) 0.07723(19) 0.0323(13) Uani 1 1 d .
C53 C 0.0637(3) 0.3003(3) 0.0769(2) 0.0489(18) Uani 1 1 d .
H53 H 0.0311 0.3037 0.0491 0.059 Uiso 1 1 calc R
C54 C 0.0463(3) 0.2950(3) 0.1172(2) 0.0418(15) Uani 1 1 d .
H54 H 0.0023 0.2956 0.1168 0.050 Uiso 1 1 calc R
C55 C 0.0935(3) 0.2889(2) 0.15694(19) 0.0304(12) Uani 1 1 d .
C56 C 0.1581(3) 0.2921(3) 0.15773(19) 0.0349(13) Uani 1 1 d .
H56 H 0.1906 0.2908 0.1856 0.042 Uiso 1 1 calc R
C57 C 0.1748(3) 0.2972(2) 0.1186(2) 0.0335(13) Uani 1 1 d .
H57 H 0.2190 0.2984 0.1195 0.040 Uiso 1 1 calc R
C58 C 0.0749(3) 0.2796(2) 0.1991(2) 0.0336(13) Uani 1 1 d .
O59 O 0.01550(19) 0.27518(16) 0.19709(14) 0.0380(10) Uani 1 1 d .
O60 O 0.1182(2) 0.27681(16) 0.23621(13) 0.0370(9) Uani 1 1 d .
Cl61 Cl 0.16686(7) 0.30776(6) -0.07151(5) 0.0391(3) Uani 1 1 d .
C62 C 0.0000 0.9186(3) 0.2500 0.0318(17) Uani 1 2 d S
C63 C -0.0074(2) 0.8914(2) 0.28802(19) 0.0313(12) Uani 1 1 d .
C64 C -0.0158(3) 0.9194(2) 0.3277(2) 0.0386(14) Uani 1 1 d .
H64 H -0.0168 0.9586 0.3323 0.046 Uiso 1 1 calc R
C65 C -0.0220(3) 0.8796(2) 0.35637(19) 0.0357(13) Uani 1 1 d .
H65 H -0.0274 0.8852 0.3855 0.043 Uiso 1 1 calc R
C66 C -0.0189(3) 0.8261(2) 0.33514(19) 0.0323(12) Uani 1 1 d .
C67 C -0.0212(3) 0.7745(2) 0.35558(19) 0.0308(12) Uani 1 1 d .
C68 C -0.0113(2) 0.7228(2) 0.33771(19) 0.0326(13) Uani 1 1 d .
C69 C -0.0116(3) 0.6702(2) 0.3595(2) 0.0372(14) Uani 1 1 d .
H69 H -0.0160 0.6649 0.3889 0.045 Uiso 1 1 calc R
C70 C -0.0046(3) 0.6292(3) 0.3312(2) 0.0457(15) Uani 1 1 d .
H70 H -0.0026 0.5902 0.3369 0.055 Uiso 1 1 calc R
C71 C -0.0007(3) 0.6570(2) 0.28970(19) 0.0330(13) Uani 1 1 d .
C72 C 0.0000 0.6288(3) 0.2500 0.0370(19) Uani 1 2 d S
N73 N -0.0094(2) 0.83448(19) 0.29333(15) 0.0314(10) Uani 1 1 d .
N74 N -0.0037(2) 0.71421(19) 0.29545(16) 0.0317(11) Uani 1 1 d .
C75 C 0.0000 0.9815(3) 0.2500 0.0326(18) Uani 1 2 d S
C76 C 0.0513(3) 1.0109(2) 0.2762(2) 0.0368(13) Uani 1 1 d .
H76 H 0.0871 0.9911 0.2945 0.044 Uiso 1 1 calc R
C77 C 0.0523(3) 1.0695(2) 0.2766(2) 0.0383(14) Uani 1 1 d .
H77 H 0.0887 1.0886 0.2950 0.046 Uiso 1 1 calc R
C78 C 0.0000 1.0998(3) 0.2500 0.0360(19) Uani 1 2 d S
C79 C 0.0000 1.1607(3) 0.2500 0.0300(17) Uani 1 2 d S
O80 O 0.04884(19) 1.18588(15) 0.27388(15) 0.0383(10) Uani 1 1 d .
C81 C -0.0360(3) 0.7756(2) 0.4002(2) 0.0331(13) Uani 1 1 d .
C82 C 0.0118(3) 0.7797(4) 0.4388(2) 0.074(3) Uani 1 1 d .
H82 H 0.0551 0.7781 0.4374 0.089 Uiso 1 1 calc R
C83 C 0.0005(3) 0.7859(5) 0.4797(2) 0.084(3) Uani 1 1 d .
H83 H 0.0358 0.7896 0.5059 0.100 Uiso 1 1 calc R
C84 C -0.0622(3) 0.7869(3) 0.4836(2) 0.0459(16) Uani 1 1 d .
C85 C -0.1118(3) 0.7815(3) 0.4444(3) 0.0548(19) Uani 1 1 d .
H85 H -0.1551 0.7804 0.4458 0.066 Uiso 1 1 calc R
C86 C -0.0987(3) 0.7774(3) 0.4027(3) 0.065(2) Uani 1 1 d .
H86 H -0.1333 0.7759 0.3759 0.078 Uiso 1 1 calc R
C87 C -0.0738(4) 0.7940(3) 0.5295(3) 0.0535(19) Uani 1 1 d .
O88 O -0.0281(3) 0.8116(4) 0.56050(19) 0.111(3) Uani 1 1 d .
O89 O -0.1290(2) 0.78223(18) 0.53278(16) 0.0530(12) Uani 1 1 d .
C90 C 0.0000 0.5674(3) 0.2500 0.0314(17) Uani 1 2 d S
C91 C 0.0512(3) 0.5364(2) 0.2772(2) 0.0425(15) Uani 1 1 d .
H91 H 0.0872 0.5557 0.2958 0.051 Uiso 1 1 calc R
C92 C 0.0512(3) 0.4792(2) 0.2778(2) 0.0431(15) Uani 1 1 d .
H92 H 0.0862 0.4598 0.2974 0.052 Uiso 1 1 calc R
C93 C 0.0000 0.4491(3) 0.2500 0.039(2) Uani 1 2 d S
C94 C 0.0000 0.3859(3) 0.2500 0.040(2) Uani 1 2 d S
O95 O 0.04917(19) 0.36121(16) 0.27454(14) 0.0422(10) Uani 1 1 d .
Cl96 Cl 0.0000 0.77507(11) 0.2500 0.0628(7) Uani 1 2 d S
O97 O 0.18416(19) 0.32628(17) 0.31908(13) 0.0387(9) Uani 1 1 d .
C98 C 0.2202(3) 0.3385(3) 0.2960(2) 0.060(2) Uani 1 1 d .
H98 H 0.2091 0.3249 0.2660 0.073 Uiso 1 1 calc R
N99 N 0.2728(3) 0.3689(3) 0.3096(2) 0.0642(17) Uani 1 1 d .
C100 C 0.2945(4) 0.3903(4) 0.3544(3) 0.095(3) Uani 1 1 d .
H10A H 0.2698 0.4238 0.3569 0.142 Uiso 1 1 calc R
H10B H 0.3403 0.3997 0.3613 0.142 Uiso 1 1 calc R
H10C H 0.2882 0.3620 0.3756 0.142 Uiso 1 1 calc R
C101 C 0.3148(4) 0.3795(4) 0.2803(3) 0.101(4) Uani 1 1 d .
H10D H 0.2966 0.3613 0.2511 0.151 Uiso 1 1 calc R
H10E H 0.3578 0.3644 0.2944 0.151 Uiso 1 1 calc R
H10F H 0.3179 0.4197 0.2758 0.151 Uiso 1 1 calc R
O102 O -0.2692(3) 0.8125(3) 0.5253(2) 0.103(2) Uiso 1 1 d .
H10G H -0.2564 0.8129 0.4980 0.155 Uiso 1 1 d R
H10H H -0.2943 0.7796 0.5260 0.155 Uiso 1 1 d R
O103 O -0.0696(3) 0.8255(3) 0.62891(19) 0.0791(16) Uiso 1 1 d .
H10I H -0.0472 0.7906 0.6346 0.119 Uiso 1 1 d R
H10J H -0.0691 0.8428 0.6570 0.119 Uiso 1 1 d R
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'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O59 Dy1 O60 124.08(15) 2 .
O59 Dy1 O80 77.15(14) 2 1_545
O60 Dy1 O80 82.96(14) . 1_545
O59 Dy1 O95 74.84(14) 2 .
O60 Dy1 O95 79.31(15) . .
O80 Dy1 O95 129.58(15) 1_545 .
O59 Dy1 O33 86.88(14) 2 6_566
O60 Dy1 O33 146.80(14) . 6_566
O80 Dy1 O33 118.99(14) 1_545 6_566
O95 Dy1 O33 100.42(14) . 6_566
O59 Dy1 O42 129.39(13) 2 7
O60 Dy1 O42 91.58(13) . 7
O80 Dy1 O42 72.82(13) 1_545 7
O95 Dy1 O42 153.50(14) . 7
O33 Dy1 O42 73.84(13) 6_566 7
O59 Dy1 O97 143.04(14) 2 .
O60 Dy1 O97 73.93(14) . .
O80 Dy1 O97 139.77(14) 1_545 .
O95 Dy1 O97 78.22(14) . .
O33 Dy1 O97 73.56(13) 6_566 .
O42 Dy1 O97 75.34(13) 7 .
O59 Dy1 Dy2 103.90(10) 2 5_566
O60 Dy1 Dy2 125.74(10) . 5_566
O80 Dy1 Dy2 84.75(10) 1_545 5_566
O95 Dy1 Dy2 142.44(10) . 5_566
O33 Dy1 Dy2 42.69(10) 6_566 5_566
O42 Dy1 Dy2 34.59(9) 7 5_566
O97 Dy1 Dy2 82.80(9) . 5_566
O89 Dy2 O103 82.52(19) . .
O89 Dy2 O102 82.3(2) . .
O103 Dy2 O102 157.2(2) . .
O89 Dy2 O32 76.73(15) . 2
O103 Dy2 O32 118.08(18) . 2
O102 Dy2 O32 74.5(2) . 2
O89 Dy2 O50 128.25(16) . 2_565
O103 Dy2 O50 84.6(2) . 2_565
O102 Dy2 O50 91.6(2) . 2_565
O32 Dy2 O50 150.19(18) 2 2_565
O89 Dy2 O42 140.31(15) . 3_456
O103 Dy2 O42 72.22(16) . 3_456
O102 Dy2 O42 129.3(2) . 3_456
O32 Dy2 O42 88.55(14) 2 3_456
O50 Dy2 O42 80.06(16) 2_565 3_456
O89 Dy2 O51 74.03(16) . 2_565
O103 Dy2 O51 78.2(2) . 2_565
O102 Dy2 O51 81.4(2) . 2_565
O32 Dy2 O51 144.12(18) 2 2_565
O50 Dy2 O51 54.27(16) 2_565 2_565
O42 Dy2 O51 127.32(17) 3_456 2_565
O89 Dy2 O41 150.60(16) . 3_456
O103 Dy2 O41 123.00(17) . 3_456
O102 Dy2 O41 76.8(2) . 3_456
O32 Dy2 O41 77.93(14) 2 3_456
O50 Dy2 O41 73.22(16) 2_565 3_456
O42 Dy2 O41 52.83(12) 3_456 3_456
O51 Dy2 O41 121.95(16) 2_565 3_456
O89 Dy2 O33 76.79(14) . 2
O103 Dy2 O33 68.60(16) . 2
O102 Dy2 O33 123.67(18) . 2
O32 Dy2 O33 50.10(14) 2 2
O50 Dy2 O33 141.35(18) 2_565 2
O42 Dy2 O33 65.77(12) 3_456 2
O51 Dy2 O33 138.02(17) 2_565 2
O41 Dy2 O33 97.95(12) 3_456 2
O89 Dy2 C49 101.60(19) . 2_565
O103 Dy2 C49 80.4(3) . 2_565
O102 Dy2 C49 86.2(3) . 2_565
O32 Dy2 C49 160.6(3) 2 2_565
O50 Dy2 C49 26.67(18) 2_565 2_565
O42 Dy2 C49 103.7(2) 3_456 2_565
O51 Dy2 C49 27.60(18) 2_565 2_565
O41 Dy2 C49 97.36(19) 3_456 2_565
O33 Dy2 C49 148.9(2) 2 2_565
O89 Dy2 C40 159.26(16) . 3_456
O103 Dy2 C40 97.00(18) . 3_456
O102 Dy2 C40 103.2(2) . 3_456
O32 Dy2 C40 85.40(15) 2 3_456
O50 Dy2 C40 72.08(16) 2_565 3_456
O42 Dy2 C40 26.71(14) 3_456 3_456
O51 Dy2 C40 126.33(16) 2_565 3_456
O41 Dy2 C40 26.43(14) 3_456 3_456
O33 Dy2 C40 83.71(13) 2 3_456
C49 Dy2 C40 98.74(19) 2_565 3_456
O89 Dy2 C31 73.14(14) . 2
O103 Dy2 C31 94.09(19) . 2
O102 Dy2 C31 97.6(2) . 2
O32 Dy2 C31 24.05(15) 2 2
O50 Dy2 C31 157.91(16) 2_565 2
O42 Dy2 C31 78.57(14) 3_456 2
O51 Dy2 C31 146.98(15) 2_565 2
O41 Dy2 C31 89.34(14) 3_456 2
O33 Dy2 C31 26.23(14) 2 2
C49 Dy2 C31 172.9(2) 2_565 2
C40 Dy2 C31 86.25(15) 3_456 2
N21 C1 C20 125.3(5) . .
N21 C1 C2 109.3(5) . .
C20 C1 C2 125.2(5) . .
C3 C2 C1 108.0(5) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
C2 C3 C4 106.7(6) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N21 C4 C5 124.8(5) . .
N21 C4 C3 110.2(5) . .
C5 C4 C3 124.9(6) . .
C6 C5 C4 123.2(5) . .
C6 C5 C25 116.9(5) . .
C4 C5 C25 119.8(5) . .
N22 C6 C5 125.9(5) . .
N22 C6 C7 110.1(5) . .
C5 C6 C7 123.7(6) . .
C8 C7 C6 106.5(6) . .
C8 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
C7 C8 C9 107.9(5) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
N22 C9 C10 125.5(5) . .
N22 C9 C8 108.8(5) . .
C10 C9 C8 125.0(5) . .
C9 C10 C11 123.1(5) . .
C9 C10 C34 118.2(5) . .
C11 C10 C34 118.7(5) . .
N23 C11 C10 123.9(5) . .
N23 C11 C12 110.0(5) . .
C10 C11 C12 125.8(5) . .
C13 C12 C11 108.1(6) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 106.2(6) . .
C12 C13 H13 126.9 . .
C14 C13 H13 126.9 . .
N23 C14 C15 125.3(5) . .
N23 C14 C13 109.1(5) . .
C15 C14 C13 125.3(6) . .
C14 C15 C16 123.1(5) . .
C14 C15 C43 118.1(5) . .
C16 C15 C43 118.7(5) . .
N24 C16 C15 124.3(5) . .
N24 C16 C17 109.8(5) . .
C15 C16 C17 125.5(5) . .
C18 C17 C16 108.1(5) . .
C18 C17 H17 125.9 . .
C16 C17 H17 125.9 . .
C17 C18 C19 106.0(5) . .
C17 C18 H18 127.0 . .
C19 C18 H18 127.0 . .
N24 C19 C20 124.2(5) . .
N24 C19 C18 110.5(5) . .
C20 C19 C18 125.0(5) . .
C1 C20 C19 123.7(5) . .
C1 C20 C52 118.9(5) . .
C19 C20 C52 117.3(5) . .
C4 N21 C1 105.8(5) . .
C4 N21 Cl61 126.9(4) . .
C1 N21 Cl61 127.0(4) . .
C6 N22 C9 106.6(5) . .
C6 N22 Cl61 126.6(4) . .
C9 N22 Cl61 126.3(4) . .
C14 N23 C11 106.1(5) . .
C14 N23 Cl61 126.2(4) . .
C11 N23 Cl61 127.1(4) . .
C19 N24 C16 105.2(5) . .
C19 N24 Cl61 127.7(4) . .
C16 N24 Cl61 126.9(4) . .
C26 C25 C30 118.3(6) . .
C26 C25 C5 121.2(5) . .
C30 C25 C5 120.2(6) . .
C27 C26 C25 122.5(6) . .
C27 C26 H26 118.8 . .
C25 C26 H26 118.7 . .
C26 C27 C28 119.8(6) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 117.8(5) . .
C29 C28 C31 122.3(5) . .
C27 C28 C31 119.9(5) . .
C30 C29 C28 121.6(6) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C29 C30 C25 119.9(6) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
O32 C31 O33 121.6(6) . .
O32 C31 C28 120.3(5) . .
O33 C31 C28 118.1(5) . .
O32 C31 Dy2 52.3(3) . 2
O33 C31 Dy2 70.1(3) . 2
C28 C31 Dy2 168.2(4) . 2
C31 O32 Dy2 103.7(4) . 2
C31 O33 Dy1 133.9(3) . 6_565
C31 O33 Dy2 83.7(3) . 2
Dy1 O33 Dy2 102.18(13) 6_565 2
C35 C34 C39 117.5(5) . .
C35 C34 C10 123.3(5) . .
C39 C34 C10 119.1(5) . .
C36 C35 C34 122.2(5) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C37 C36 C35 118.8(6) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C36 C37 C38 120.8(5) . .
C36 C37 C40 120.6(5) . .
C38 C37 C40 118.6(5) . .
C37 C38 C39 119.7(5) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C34 C39 C38 120.7(5) . .
C34 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
O41 C40 O42 120.4(5) . .
O41 C40 C37 120.3(5) . .
O42 C40 C37 119.3(5) . .
O41 C40 Dy2 62.5(3) . 3_544
O42 C40 Dy2 59.0(3) . 3_544
C37 C40 Dy2 168.5(4) . 3_544
C40 O41 Dy2 91.0(3) . 3_544
C40 O42 Dy1 139.5(3) . 7
C40 O42 Dy2 94.3(3) . 3_544
Dy1 O42 Dy2 111.77(14) 7 3_544
C48 C43 C44 118.3(6) . .
C48 C43 C15 121.5(5) . .
C44 C43 C15 120.2(5) . .
C45 C44 C43 122.5(6) . .
C45 C44 H44 118.7 . .
C43 C44 H44 118.7 . .
C44 C45 C46 118.7(6) . .
C44 C45 H45 120.6 . .
C46 C45 H45 120.6 . .
C47 C46 C45 118.8(6) . .
C47 C46 C49 123.5(7) . .
C45 C46 C49 117.7(7) . .
C46 C47 C48 119.6(6) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C43 C48 C47 122.0(6) . .
C43 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
O50 C49 O51 122.2(7) . .
O50 C49 C46 120.9(7) . .
O51 C49 C46 116.9(7) . .
O50 C49 Dy2 59.8(4) . 2_545
O51 C49 Dy2 62.4(4) . 2_545
C46 C49 Dy2 178.6(6) . 2_545
C49 O50 Dy2 93.5(4) . 2_545
C49 O51 Dy2 90.0(4) . 2_545
C57 C52 C53 118.3(5) . .
C57 C52 C20 122.7(5) . .
C53 C52 C20 119.1(5) . .
C52 C53 C54 120.7(6) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C55 C54 C53 119.3(5) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C54 C55 C56 120.1(5) . .
C54 C55 C58 119.2(5) . .
C56 C55 C58 120.6(5) . .
C57 C56 C55 120.3(5) . .
C57 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C56 C57 C52 121.1(5) . .
C56 C57 H57 119.4 . .
C52 C57 H57 119.4 . .
O60 C58 O59 121.4(5) . .
O60 C58 C55 119.5(5) . .
O59 C58 C55 119.1(5) . .
C58 O59 Dy1 174.6(4) . 2
C58 O60 Dy1 118.1(4) . .
N22 Cl61 N24 171.1(2) . .
N22 Cl61 N23 90.40(19) . .
N24 Cl61 N23 90.44(19) . .
N22 Cl61 N21 90.63(19) . .
N24 Cl61 N21 89.7(2) . .
N23 Cl61 N21 172.4(2) . .
C63 C62 C63 124.2(7) . 2
C63 C62 C75 117.9(4) . .
C63 C62 C75 117.9(4) 2 .
N73 C63 C62 125.4(5) . .
N73 C63 C64 110.0(5) . .
C62 C63 C64 124.6(5) . .
C65 C64 C63 106.8(5) . .
C65 C64 H64 126.6 . .
C63 C64 H64 126.6 . .
C64 C65 C66 107.8(5) . .
C64 C65 H65 126.1 . .
C66 C65 H65 126.1 . .
N73 C66 C67 125.9(5) . .
N73 C66 C65 109.5(5) . .
C67 C66 C65 124.4(5) . .
C68 C67 C66 125.3(5) . .
C68 C67 C81 118.4(5) . .
C66 C67 C81 116.3(5) . .
N74 C68 C67 125.4(5) . .
N74 C68 C69 109.5(5) . .
C67 C68 C69 125.0(5) . .
C70 C69 C68 108.6(5) . .
C70 C69 H69 125.7 . .
C68 C69 H69 125.7 . .
C69 C70 C71 106.2(5) . .
C69 C70 H70 126.9 . .
C71 C70 H70 126.9 . .
N74 C71 C72 126.9(5) . .
N74 C71 C70 108.7(5) . .
C72 C71 C70 124.1(6) . .
C71 C72 C71 122.5(8) . 2
C71 C72 C90 118.8(4) . .
C71 C72 C90 118.8(4) 2 .
C66 N73 C63 105.9(4) . .
C66 N73 Cl96 126.4(4) . .
C63 N73 Cl96 127.7(4) . .
C68 N74 C71 106.9(5) . .
C68 N74 Cl96 125.8(4) . .
C71 N74 Cl96 127.3(4) . .
C76 C75 C76 118.1(7) 2 .
C76 C75 C62 120.9(4) 2 .
C76 C75 C62 120.9(4) . .
C75 C76 C77 121.9(6) . .
C75 C76 H76 119.1 . .
C77 C76 H76 119.1 . .
C78 C77 C76 120.3(6) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C77 C78 C77 117.5(7) 2 .
C77 C78 C79 121.2(4) 2 .
C77 C78 C79 121.2(4) . .
O80 C79 O80 122.8(7) . 2
O80 C79 C78 118.6(4) . .
O80 C79 C78 118.6(4) 2 .
C79 O80 Dy1 142.9(4) . 1_565
C82 C81 C86 118.1(6) . .
C82 C81 C67 120.5(5) . .
C86 C81 C67 121.2(6) . .
C81 C82 C83 122.6(6) . .
C81 C82 H82 118.7 . .
C83 C82 H82 118.7 . .
C82 C83 C84 120.9(7) . .
C82 C83 H83 119.6 . .
C84 C83 H83 119.6 . .
C85 C84 C83 117.3(6) . .
C85 C84 C87 122.6(6) . .
C83 C84 C87 120.1(6) . .
C84 C85 C86 120.4(6) . .
C84 C85 H85 119.8 . .
C86 C85 H85 119.8 . .
C81 C86 C85 120.6(7) . .
C81 C86 H86 119.7 . .
C85 C86 H86 119.7 . .
O88 C87 O89 125.6(7) . .
O88 C87 C84 117.1(6) . .
O89 C87 C84 117.3(7) . .
C87 O89 Dy2 128.9(5) . .
C91 C90 C91 116.0(7) 2 .
C91 C90 C72 122.0(4) 2 .
C91 C90 C72 122.0(4) . .
C92 C91 C90 122.4(6) . .
C92 C91 H91 118.8 . .
C90 C91 H91 118.8 . .
C91 C92 C93 120.7(6) . .
C91 C92 H92 119.7 . .
C93 C92 H92 119.7 . .
C92 C93 C92 117.9(7) . 2
C92 C93 C94 121.1(4) . .
C92 C93 C94 121.1(4) 2 .
O95 C94 O95 124.3(7) 2 .
O95 C94 C93 117.8(4) 2 .
O95 C94 C93 117.8(4) . .
C94 O95 Dy1 141.8(4) . .
N73 Cl96 N73 89.5(3) . 2
N73 Cl96 N74 176.57(17) . 2
N73 Cl96 N74 90.91(18) 2 2
N73 Cl96 N74 90.91(18) . .
N73 Cl96 N74 176.57(17) 2 .
N74 Cl96 N74 88.9(3) 2 .
C98 O97 Dy1 130.8(4) . .
O97 C98 N99 125.3(7) . .
O97 C98 H98 117.3 . .
N99 C98 H98 117.3 . .
C98 N99 C100 121.8(6) . .
C98 N99 C101 121.7(7) . .
C100 N99 C101 116.4(6) . .
N99 C100 H10A 109.5 . .
N99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
N99 C101 H10D 109.5 . .
N99 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N99 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
Dy2 O102 H10G 109.3 . .
Dy2 O102 H10H 107.9 . .
H10G O102 H10H 109.5 . .
Dy2 O103 H10I 108.9 . .
Dy2 O103 H10J 109.1 . .
H10I O103 H10J 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O59 2.228(4) 2
Dy1 O60 2.299(4) .
Dy1 O80 2.317(4) 1_545
Dy1 O95 2.330(4) .
Dy1 O33 2.340(4) 6_566
Dy1 O42 2.372(4) 7
Dy1 O97 2.396(4) .
Dy1 Dy2 3.9763(4) 5_566
Dy2 O89 2.306(4) .
Dy2 O103 2.354(6) .
Dy2 O102 2.354(7) .
Dy2 O32 2.374(4) 2
Dy2 O50 2.392(5) 2_565
Dy2 O42 2.431(4) 3_456
Dy2 O51 2.447(5) 2_565
Dy2 O41 2.509(4) 3_456
Dy2 O33 2.758(4) 2
Dy2 C49 2.762(8) 2_565
Dy2 C40 2.828(5) 3_456
Dy2 C31 2.917(6) 2
C1 N21 1.377(7) .
C1 C20 1.389(8) .
C1 C2 1.435(8) .
C2 C3 1.326(9) .
C2 H2 0.9500 .
C3 C4 1.443(8) .
C3 H3 0.9500 .
C4 N21 1.360(7) .
C4 C5 1.415(8) .
C5 C6 1.399(8) .
C5 C25 1.486(8) .
C6 N22 1.359(7) .
C6 C7 1.446(8) .
C7 C8 1.343(8) .
C7 H7 0.9500 .
C8 C9 1.441(8) .
C8 H8 0.9500 .
C9 N22 1.381(7) .
C9 C10 1.393(8) .
C10 C11 1.422(8) .
C10 C34 1.482(7) .
C11 N23 1.370(7) .
C11 C12 1.405(8) .
C12 C13 1.348(9) .
C12 H12 0.9500 .
C13 C14 1.444(8) .
C13 H13 0.9500 .
C14 N23 1.370(7) .
C14 C15 1.401(8) .
C15 C16 1.411(8) .
C15 C43 1.494(9) .
C16 N24 1.386(7) .
C16 C17 1.441(8) .
C17 C18 1.349(8) .
C17 H17 0.9500 .
C18 C19 1.458(8) .
C18 H18 0.9500 .
C19 N24 1.381(7) .
C19 C20 1.404(8) .
C20 C52 1.485(8) .
N21 Cl61 1.998(5) .
N22 Cl61 1.981(5) .
N23 Cl61 1.990(5) .
N24 Cl61 1.985(5) .
C25 C26 1.379(8) .
C25 C30 1.391(8) .
C26 C27 1.357(8) .
C26 H26 0.9500 .
C27 C28 1.409(7) .
C27 H27 0.9500 .
C28 C29 1.391(8) .
C28 C31 1.478(8) .
C29 C30 1.377(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O32 1.223(7) .
C31 O33 1.297(7) .
C31 Dy2 2.917(6) 2
O32 Dy2 2.374(4) 2
O33 Dy1 2.340(4) 6_565
O33 Dy2 2.758(4) 2
C34 C35 1.390(8) .
C34 C39 1.395(8) .
C35 C36 1.387(8) .
C35 H35 0.9500 .
C36 C37 1.373(8) .
C36 H36 0.9500 .
C37 C38 1.379(8) .
C37 C40 1.505(7) .
C38 C39 1.393(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O41 1.259(6) .
C40 O42 1.275(6) .
C40 Dy2 2.828(5) 3_544
O41 Dy2 2.509(4) 3_544
O42 Dy1 2.372(4) 7
O42 Dy2 2.431(4) 3_544
C43 C48 1.368(8) .
C43 C44 1.366(8) .
C44 C45 1.377(9) .
C44 H44 0.9500 .
C45 C46 1.426(9) .
C45 H45 0.9500 .
C46 C47 1.382(10) .
C46 C49 1.506(11) .
C47 C48 1.393(9) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O50 1.242(8) .
C49 O51 1.279(8) .
C49 Dy2 2.761(8) 2_545
O50 Dy2 2.392(5) 2_545
O51 Dy2 2.447(5) 2_545
C52 C57 1.394(8) .
C52 C53 1.393(8) .
C53 C54 1.406(8) .
C53 H53 0.9500 .
C54 C55 1.370(8) .
C54 H54 0.9500 .
C55 C56 1.395(7) .
C55 C58 1.487(8) .
C56 C57 1.363(8) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O60 1.263(7) .
C58 O59 1.275(7) .
O59 Dy1 2.228(4) 2
C62 C63 1.393(6) .
C62 C63 1.394(6) 2
C62 C75 1.508(11) .
C63 N73 1.377(7) .
C63 C64 1.456(8) .
C64 C65 1.337(8) .
C64 H64 0.9500 .
C65 C66 1.450(8) .
C65 H65 0.9500 .
C66 N73 1.381(7) .
C66 C67 1.398(8) .
C67 C68 1.398(8) .
C67 C81 1.502(8) .
C68 N74 1.379(7) .
C68 C69 1.431(8) .
C69 C70 1.355(8) .
C69 H69 0.9500 .
C70 C71 1.471(8) .
C70 H70 0.9500 .
C71 N74 1.387(7) .
C71 C72 1.407(7) .
C72 C71 1.407(7) 2
C72 C90 1.472(11) .
N73 Cl96 2.006(5) .
N74 Cl96 2.044(5) .
C75 C76 1.372(7) 2
C75 C76 1.372(7) .
C76 C77 1.404(8) .
C76 H76 0.9500 .
C77 C78 1.404(7) .
C77 H77 0.9500 .
C78 C77 1.404(7) 2
C78 C79 1.460(11) .
C79 O80 1.262(5) .
C79 O80 1.262(5) 2
O80 Dy1 2.317(4) 1_565
C81 C82 1.347(9) .
C81 C86 1.384(9) .
C82 C83 1.365(9) .
C82 H82 0.9500 .
C83 C84 1.397(9) .
C83 H83 0.9500 .
C84 C85 1.384(10) .
C84 C87 1.521(9) .
C85 C86 1.402(9) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 O88 1.243(10) .
C87 O89 1.260(8) .
C90 C91 1.403(7) 2
C90 C91 1.403(7) .
C91 C92 1.372(8) .
C91 H91 0.9500 .
C92 C93 1.399(7) .
C92 H92 0.9500 .
C93 C92 1.399(7) 2
C93 C94 1.515(11) .
C94 O95 1.268(5) 2
C94 O95 1.268(5) .
Cl96 N73 2.006(5) 2
Cl96 N74 2.044(5) 2
O97 C98 1.231(7) .
C98 N99 1.320(8) .
C98 H98 0.9500 .
N99 C100 1.428(9) .
N99 C101 1.475(9) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
O102 H10G 0.9600 .
O102 H10H 0.9600 .
O103 H10I 0.9600 .
O103 H10J 0.9600 .
