#------------------------------------------------------------------------------
#$Date: 2015-12-09 13:16:59 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170943 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529215.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_1529215
loop_
_publ_author_name
'Cao, Wei'
'Gao, Chen'
'Zhang, Yi-Quan'
'Qi, Dongdong'
'Liu, Tao'
'Wang, Kang'
'Duan, Chunying'
'Gao, Song'
'Jiang, Jianzhuang'
_publ_section_title
;
 Rational enhancement of the energy barrier of bis(tetrapyrrole)
 dysprosium SMMs via replacing atom of porphyrin core
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5947
_journal_paper_doi               10.1039/C5SC02314A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C189 H157 Cl15 Dy2 N22 S2'
_chemical_formula_weight         3657.24
_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
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.045(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.8037(11)
_cell_length_b                   17.2640(4)
_cell_length_c                   32.0054(8)
_cell_measurement_reflns_used    7863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2590
_cell_measurement_theta_min      2.8339
_cell_volume                     17186.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+106.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                11129
_reflns_number_total             15106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02314a2.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 1529214--1529215.cif.'
_cod_original_cell_volume        17186.0(8)
_cod_database_code               1529215
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 0.309153(10) 0.700779(17) 0.881318(9) 0.02481(12) Uani 1 1 d U
S1 S 0.29528(7) 0.67951(15) 0.79375(7) 0.0550(6) Uani 1 1 d U
N1 N 0.37596(16) 0.7027(3) 0.84215(16) 0.0261(11) Uani 1 1 d U
N2 N 0.34039(18) 0.8305(3) 0.87704(19) 0.0313(12) Uani 1 1 d U
N3 N 0.2536(2) 0.7865(3) 0.83166(17) 0.0360(14) Uani 1 1 d U
N4 N 0.24589(17) 0.6267(3) 0.88165(17) 0.0271(11) Uani 1 1 d U
N5 N 0.27669(18) 0.7516(3) 0.93548(16) 0.0273(11) Uani 1 1 d U
N6 N 0.36064(18) 0.6925(3) 0.94689(17) 0.0276(11) Uani 1 1 d U
N7 N 0.32995(17) 0.5691(3) 0.89153(17) 0.0263(11) Uani 1 1 d U
N8 N 0.26575(18) 0.5034(3) 0.85373(18) 0.0310(13) Uani 1 1 d U
N9 N 0.20112(19) 0.7207(3) 0.90914(18) 0.0322(13) Uani 1 1 d U
N10 N 0.33841(19) 0.8012(3) 0.98578(18) 0.0305(12) Uani 1 1 d U
N11 N 0.40261(18) 0.5808(3) 0.93402(18) 0.0341(13) Uani 1 1 d U
Cl1 Cl 0.36709(11) 0.80591(15) 0.74466(10) 0.0840(9) Uani 1 1 d D
Cl2 Cl 0.28098(9) 0.86840(15) 0.74269(9) 0.0700(7) Uani 1 1 d D
Cl3 Cl 0.35540(9) 0.94603(15) 0.78802(8) 0.0696(7) Uani 1 1 d D
C1 C 0.2459(2) 0.6464(4) 0.7755(2) 0.0367(17) Uani 1 1 d .
C2 C 0.2468(2) 0.5757(4) 0.7538(2) 0.0373(17) Uani 1 1 d .
H2 H 0.2217 0.5489 0.7399 0.045 Uiso 1 1 calc R
C3 C 0.2874(2) 0.5497(4) 0.7547(2) 0.0326(16) Uani 1 1 d .
H3 H 0.2940 0.5039 0.7409 0.039 Uiso 1 1 calc R
C4 C 0.3188(2) 0.5997(4) 0.7791(2) 0.0396(18) Uani 1 1 d .
C5 C 0.3638(2) 0.5929(4) 0.7880(2) 0.0366(17) Uani 1 1 d .
C6 C 0.3910(2) 0.6378(4) 0.8185(2) 0.0353(17) Uani 1 1 d .
C7 C 0.4373(2) 0.6337(4) 0.8280(3) 0.0390(18) Uani 1 1 d .
H7 H 0.4543 0.5980 0.8162 0.047 Uiso 1 1 calc R
C8 C 0.4522(2) 0.6900(4) 0.8572(3) 0.0380(18) Uani 1 1 d .
H8 H 0.4815 0.6997 0.8696 0.046 Uiso 1 1 calc R
C9 C 0.4162(2) 0.7322(4) 0.8658(2) 0.0370(17) Uani 1 1 d U
C10 C 0.4186(2) 0.8008(4) 0.8900(2) 0.0369(17) Uani 1 1 d .
C11 C 0.3831(2) 0.8474(4) 0.8945(2) 0.0346(17) Uani 1 1 d .
C12 C 0.3876(3) 0.9236(4) 0.9135(2) 0.0419(19) Uani 1 1 d .
H12 H 0.4135 0.9482 0.9272 0.050 Uiso 1 1 calc R
C13 C 0.3468(2) 0.9533(4) 0.9079(2) 0.0402(18) Uani 1 1 d .
H13 H 0.3392 1.0024 0.9176 0.048 Uiso 1 1 calc R
C14 C 0.3177(2) 0.8973(4) 0.8848(2) 0.0346(17) Uani 1 1 d .
C15 C 0.2733(3) 0.9114(4) 0.8694(2) 0.0364(17) Uani 1 1 d .
C16 C 0.2437(2) 0.8617(4) 0.8441(2) 0.0342(16) Uani 1 1 d .
C17 C 0.2011(2) 0.8837(4) 0.8227(2) 0.0333(16) Uani 1 1 d .
H17 H 0.1875 0.9317 0.8257 0.040 Uiso 1 1 calc R
C18 C 0.1839(3) 0.8242(4) 0.7976(2) 0.0376(17) Uani 1 1 d .
H18 H 0.1562 0.8228 0.7794 0.045 Uiso 1 1 calc R
C19 C 0.2156(2) 0.7627(4) 0.8035(2) 0.0348(16) Uani 1 1 d .
C20 C 0.2109(2) 0.6927(4) 0.7789(2) 0.0332(16) Uani 1 1 d .
C21 C 0.3822(2) 0.5420(4) 0.7586(2) 0.0356(17) Uani 1 1 d .
C22 C 0.4054(3) 0.4757(5) 0.7715(3) 0.050(2) Uani 1 1 d .
H22 H 0.4103 0.4596 0.8005 0.060 Uiso 1 1 calc R
C23 C 0.4217(3) 0.4318(5) 0.7410(3) 0.051(2) Uani 1 1 d .
H23 H 0.4382 0.3869 0.7504 0.061 Uiso 1 1 calc R
C24 C 0.4148(2) 0.4510(5) 0.6990(3) 0.0436(19) Uani 1 1 d .
C25 C 0.3916(3) 0.5182(5) 0.6867(3) 0.049(2) Uani 1 1 d .
H25 H 0.3871 0.5345 0.6577 0.059 Uiso 1 1 calc R
C26 C 0.3749(3) 0.5616(5) 0.7155(3) 0.045(2) Uani 1 1 d .
H26 H 0.3580 0.6059 0.7057 0.055 Uiso 1 1 calc R
C27 C 0.4336(3) 0.4040(5) 0.6664(3) 0.054(2) Uani 1 1 d U
C28 C 0.4731(4) 0.4430(9) 0.6587(5) 0.116(5) Uani 1 1 d U
H28A H 0.4922 0.4548 0.6861 0.139 Uiso 1 1 d R
H28B H 0.4650 0.4912 0.6428 0.139 Uiso 1 1 d R
H28C H 0.4879 0.4088 0.6420 0.139 Uiso 1 1 d R
C29 C 0.4019(4) 0.3940(8) 0.6262(4) 0.107(4) Uani 1 1 d U
H29A H 0.4134 0.3591 0.6072 0.128 Uiso 1 1 d R
H29B H 0.3958 0.4446 0.6124 0.128 Uiso 1 1 d R
H29C H 0.3753 0.3722 0.6322 0.128 Uiso 1 1 d R
C30 C 0.4505(5) 0.3289(9) 0.6833(5) 0.120(5) Uani 1 1 d U
H30A H 0.4706 0.3098 0.6664 0.144 Uiso 1 1 d R
H30B H 0.4269 0.2916 0.6818 0.144 Uiso 1 1 d R
H30C H 0.4655 0.3352 0.7132 0.144 Uiso 1 1 d R
C31 C 0.4627(2) 0.8291(4) 0.9107(3) 0.0391(18) Uani 1 1 d .
C32 C 0.4750(3) 0.8378(6) 0.9545(3) 0.056(2) Uani 1 1 d .
H32 H 0.4550 0.8250 0.9717 0.067 Uiso 1 1 calc R
C33 C 0.5150(3) 0.8643(5) 0.9741(3) 0.056(2) Uani 1 1 d .
H33 H 0.5220 0.8679 1.0044 0.067 Uiso 1 1 calc R
C34 C 0.5457(3) 0.8859(5) 0.9506(3) 0.048(2) Uani 1 1 d .
C35 C 0.5328(3) 0.8791(5) 0.9060(3) 0.061(3) Uani 1 1 d .
H35 H 0.5524 0.8930 0.8885 0.073 Uiso 1 1 calc R
C36 C 0.4914(3) 0.8522(5) 0.8865(3) 0.052(2) Uani 1 1 d .
H36 H 0.4833 0.8500 0.8562 0.062 Uiso 1 1 calc R
C37 C 0.5896(3) 0.9197(5) 0.9716(3) 0.059(2) Uani 1 1 d .
C38 C 0.6031(4) 0.8902(6) 1.0197(4) 0.089(4) Uani 1 1 d .
H38A H 0.5842 0.9137 1.0367 0.107 Uiso 1 1 d R
H38B H 0.6329 0.9051 1.0315 0.107 Uiso 1 1 d R
H38C H 0.6004 0.8337 1.0204 0.107 Uiso 1 1 d R
C39 C 0.5861(3) 1.0076(5) 0.9708(4) 0.074(3) Uani 1 1 d .
H39A H 0.5809 1.0262 0.9412 0.088 Uiso 1 1 d R
H39B H 0.6131 1.0295 0.9869 0.088 Uiso 1 1 d R
H39C H 0.5623 1.0236 0.9840 0.088 Uiso 1 1 d R
C40 C 0.6244(3) 0.8922(7) 0.9491(4) 0.085(4) Uani 1 1 d .
H40A H 0.6240 0.8355 0.9475 0.102 Uiso 1 1 d R
H40B H 0.6525 0.9096 0.9649 0.102 Uiso 1 1 d R
H40C H 0.6190 0.9137 0.9201 0.102 Uiso 1 1 d R
C41 C 0.25693(17) 0.9917(2) 0.87703(16) 0.0331(16) Uani 1 1 d G
C42 C 0.22609(18) 1.0025(2) 0.90151(18) 0.054(2) Uani 1 1 d G
H42 H 0.2147 0.9592 0.9137 0.065 Uiso 1 1 calc R
C43 C 0.21193(19) 1.0768(3) 0.9082(2) 0.067(3) Uani 1 1 d GU
H43 H 0.1908 1.0842 0.9249 0.081 Uiso 1 1 calc R
C44 C 0.2286(2) 1.1402(2) 0.8903(2) 0.056(2) Uani 1 1 d G
C45 C 0.2594(2) 1.1294(2) 0.8659(2) 0.072(3) Uani 1 1 d GU
H45 H 0.2709 1.1727 0.8537 0.086 Uiso 1 1 calc R
C46 C 0.27361(18) 1.0551(3) 0.85920(18) 0.063(3) Uani 1 1 d G
H46 H 0.2947 1.0477 0.8425 0.075 Uiso 1 1 calc R
C47 C 0.2141(4) 1.2240(6) 0.8993(4) 0.076(3) Uani 1 1 d .
C48 C 0.1670(5) 1.2355(9) 0.8771(5) 0.142(7) Uani 1 1 d .
H48A H 0.1497 1.1953 0.8871 0.170 Uiso 1 1 d R
H48B H 0.1641 1.2309 0.8461 0.170 Uiso 1 1 d R
H48C H 0.1570 1.2867 0.8840 0.170 Uiso 1 1 d R
C49 C 0.2187(5) 1.2368(8) 0.9460(4) 0.105(4) Uani 1 1 d U
H49A H 0.1995 1.2014 0.9569 0.125 Uiso 1 1 d R
H49B H 0.2111 1.2904 0.9512 0.125 Uiso 1 1 d R
H49C H 0.2485 1.2269 0.9606 0.125 Uiso 1 1 d R
C50 C 0.2375(5) 1.2869(8) 0.8793(6) 0.122(5) Uani 1 1 d U
H50A H 0.2262 1.3379 0.8846 0.146 Uiso 1 1 d R
H50B H 0.2333 1.2783 0.8484 0.146 Uiso 1 1 d R
H50C H 0.2683 1.2847 0.8922 0.146 Uiso 1 1 d R
C51 C 0.1680(2) 0.6719(4) 0.7527(2) 0.0336(16) Uani 1 1 d .
C52 C 0.1627(3) 0.6514(4) 0.7100(2) 0.0410(18) Uani 1 1 d .
H52 H 0.1868 0.6535 0.6968 0.049 Uiso 1 1 calc R
C53 C 0.1232(3) 0.6278(4) 0.6858(2) 0.0431(19) Uani 1 1 d .
H53 H 0.1209 0.6145 0.6566 0.052 Uiso 1 1 calc R
C54 C 0.0875(3) 0.6234(4) 0.7036(2) 0.0389(18) Uani 1 1 d .
C55 C 0.0929(3) 0.6438(5) 0.7467(3) 0.0456(19) Uani 1 1 d .
H55 H 0.0689 0.6404 0.7601 0.055 Uiso 1 1 calc R
C56 C 0.1314(3) 0.6681(5) 0.7702(2) 0.0442(19) Uani 1 1 d .
H56 H 0.1333 0.6829 0.7991 0.053 Uiso 1 1 calc R
C57 C 0.0435(3) 0.5956(5) 0.6789(3) 0.051(2) Uani 1 1 d .
C58 C 0.0101(3) 0.6598(5) 0.6797(3) 0.057(2) Uani 1 1 d .
H58A H 0.0051 0.6646 0.7088 0.069 Uiso 1 1 d R
H58B H -0.0168 0.6462 0.6601 0.069 Uiso 1 1 d R
H58C H 0.0208 0.7092 0.6710 0.069 Uiso 1 1 d R
C59 C 0.0437(3) 0.5777(7) 0.6321(3) 0.075(3) Uani 1 1 d .
H59A H 0.0525 0.6240 0.6184 0.089 Uiso 1 1 d R
H59B H 0.0148 0.5622 0.6173 0.089 Uiso 1 1 d R
H59C H 0.0639 0.5355 0.6306 0.089 Uiso 1 1 d R
C60 C 0.0298(3) 0.5223(5) 0.6989(4) 0.072(3) Uani 1 1 d .
H60A H 0.0518 0.4823 0.6997 0.086 Uiso 1 1 d R
H60B H 0.0024 0.5040 0.6819 0.086 Uiso 1 1 d R
H60C H 0.0265 0.5335 0.7281 0.086 Uiso 1 1 d R
C61 C 0.2377(2) 0.5547(4) 0.8628(2) 0.0282(15) Uani 1 1 d .
C62 C 0.1918(2) 0.5385(4) 0.8556(2) 0.0324(16) Uani 1 1 d .
C63 C 0.1665(2) 0.4768(5) 0.8365(3) 0.0445(19) Uani 1 1 d .
H63 H 0.1790 0.4341 0.8248 0.053 Uiso 1 1 calc R
C64 C 0.1229(3) 0.4798(5) 0.8351(3) 0.050(2) Uani 1 1 d .
H64 H 0.1050 0.4390 0.8216 0.060 Uiso 1 1 calc R
C65 C 0.1044(3) 0.5411(5) 0.8529(3) 0.048(2) Uani 1 1 d .
H65 H 0.0743 0.5405 0.8521 0.058 Uiso 1 1 calc R
C66 C 0.1290(2) 0.6034(5) 0.8720(2) 0.0412(18) Uani 1 1 d .
H66 H 0.1165 0.6453 0.8843 0.049 Uiso 1 1 calc R
C67 C 0.1730(2) 0.6016(4) 0.8721(2) 0.0324(16) Uani 1 1 d .
C68 C 0.2079(2) 0.6557(4) 0.8887(2) 0.0290(15) Uani 1 1 d .
C69 C 0.2330(2) 0.7629(4) 0.9313(2) 0.0299(15) Uani 1 1 d .
C70 C 0.2250(2) 0.8271(4) 0.9588(2) 0.0308(15) Uani 1 1 d .
C71 C 0.1877(3) 0.8605(4) 0.9661(2) 0.0366(17) Uani 1 1 d .
H71 H 0.1602 0.8431 0.9516 0.044 Uiso 1 1 calc R
C72 C 0.1921(3) 0.9207(4) 0.9957(2) 0.0411(19) Uani 1 1 d .
H72 H 0.1671 0.9452 1.0012 0.049 Uiso 1 1 calc R
C73 C 0.2326(3) 0.9456(4) 1.0174(2) 0.043(2) Uani 1 1 d .
H73 H 0.2343 0.9871 1.0372 0.052 Uiso 1 1 calc R
C74 C 0.2702(3) 0.9117(4) 1.0110(2) 0.0372(17) Uani 1 1 d .
H74 H 0.2977 0.9280 1.0261 0.045 Uiso 1 1 calc R
C75 C 0.2651(2) 0.8517(4) 0.9808(2) 0.0326(16) Uani 1 1 d .
C76 C 0.2972(2) 0.8008(4) 0.9669(2) 0.0277(15) Uani 1 1 d .
C77 C 0.3659(2) 0.7478(4) 0.9782(2) 0.0292(15) Uani 1 1 d .
C78 C 0.4077(2) 0.7366(4) 1.0071(2) 0.0309(15) Uani 1 1 d .
C79 C 0.4286(3) 0.7773(4) 1.0431(2) 0.0366(17) Uani 1 1 d .
H79 H 0.4154 0.8201 1.0539 0.044 Uiso 1 1 calc R
C80 C 0.4697(3) 0.7528(5) 1.0624(3) 0.051(2) Uani 1 1 d .
H80 H 0.4852 0.7803 1.0864 0.061 Uiso 1 1 calc R
C81 C 0.4887(3) 0.6884(5) 1.0473(3) 0.054(2) Uani 1 1 d .
H81 H 0.5168 0.6731 1.0613 0.065 Uiso 1 1 calc R
C82 C 0.4673(3) 0.6465(5) 1.0121(3) 0.049(2) Uani 1 1 d .
H82 H 0.4797 0.6016 1.0025 0.059 Uiso 1 1 calc R
C83 C 0.4269(2) 0.6725(4) 0.9916(2) 0.0342(16) Uani 1 1 d .
C84 C 0.3960(2) 0.6448(4) 0.9544(2) 0.0297(15) Uani 1 1 d .
C85 C 0.3718(2) 0.5465(4) 0.9051(2) 0.0322(16) Uani 1 1 d .
C86 C 0.3789(2) 0.4714(4) 0.8860(2) 0.0374(17) Uani 1 1 d .
C87 C 0.4148(3) 0.4256(4) 0.8881(3) 0.0422(19) Uani 1 1 d .
H87 H 0.4421 0.4409 0.9044 0.051 Uiso 1 1 calc R
C88 C 0.4098(3) 0.3564(5) 0.8656(3) 0.056(2) Uani 1 1 d .
H88 H 0.4340 0.3236 0.8666 0.067 Uiso 1 1 calc R
C89 C 0.3698(3) 0.3343(5) 0.8417(3) 0.056(2) Uani 1 1 d .
H89 H 0.3674 0.2871 0.8261 0.067 Uiso 1 1 calc R
C90 C 0.3338(3) 0.3795(4) 0.8400(3) 0.052(2) Uani 1 1 d .
H90 H 0.3065 0.3635 0.8242 0.062 Uiso 1 1 calc R
C91 C 0.3385(2) 0.4489(4) 0.8622(2) 0.0382(17) Uani 1 1 d .
C92 C 0.3083(2) 0.5105(4) 0.8675(2) 0.0297(15) Uani 1 1 d .
C1S C 0.3336(2) 0.8545(4) 0.7739(3) 0.067(3) Uani 1 1 d D
H1S H 0.3321 0.8243 0.8002 0.081 Uiso 1 1 calc R
Cl4 Cl 0.4636(3) 0.7003(5) 0.7161(4) 0.323(7) Uani 1 1 d D
Cl5 Cl 0.5000 0.8394(5) 0.7500 0.199(4) Uani 1 2 d SD
Cl7 Cl 0.3547(3) 0.3726(5) -0.0183(3) 0.286(5) Uani 1 1 d D
Cl8 Cl 0.4300(3) 0.3209(5) 0.0469(7) 0.69(2) Uani 1 1 d D
Cl9 Cl 0.4175(4) 0.4672(4) 0.0358(4) 0.424(10) Uani 1 1 d D
C3S C 0.4116(4) 0.3827(9) 0.0019(4) 0.245(17) Uani 1 1 d D
H3S H 0.4296 0.3824 -0.0202 0.294 Uiso 1 1 calc R
C2S C 0.4926(8) 0.7417(8) 0.7650(5) 0.22(3) Uani 0.50 1 d PD
H2S H 0.4676 0.7277 0.7758 0.332 Uiso 0.50 1 d PRD
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'
S S 0.1246 0.1234 '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
N5 Dy1 N7 114.01(18) . .
N5 Dy1 N6 72.63(18) . .
N7 Dy1 N6 72.54(18) . .
N5 Dy1 N4 72.43(18) . .
N7 Dy1 N4 72.34(18) . .
N6 Dy1 N4 112.90(18) . .
N5 Dy1 N2 86.91(19) . .
N7 Dy1 N2 140.76(19) . .
N6 Dy1 N2 83.85(18) . .
N4 Dy1 N2 146.84(18) . .
N5 Dy1 N3 83.74(18) . .
N7 Dy1 N3 140.35(18) . .
N6 Dy1 N3 146.44(17) . .
N4 Dy1 N3 80.8(2) . .
N2 Dy1 N3 71.15(19) . .
N5 Dy1 N1 147.95(17) . .
N7 Dy1 N1 81.43(18) . .
N6 Dy1 N1 86.94(17) . .
N4 Dy1 N1 139.41(16) . .
N2 Dy1 N1 66.12(17) . .
N3 Dy1 N1 102.25(19) . .
N5 Dy1 S1 142.15(14) . .
N7 Dy1 S1 89.62(14) . .
N6 Dy1 S1 144.98(14) . .
N4 Dy1 S1 88.68(14) . .
N2 Dy1 S1 92.59(15) . .
N3 Dy1 S1 60.59(13) . .
N1 Dy1 S1 60.22(12) . .
C1 S1 C4 93.6(4) . .
C1 S1 Dy1 109.9(3) . .
C4 S1 Dy1 113.9(3) . .
C9 N1 C6 101.0(5) . .
C9 N1 Dy1 117.5(4) . .
C6 N1 Dy1 126.8(4) . .
C11 N2 C14 104.5(6) . .
C11 N2 Dy1 122.7(4) . .
C14 N2 Dy1 120.4(4) . .
C19 N3 C16 103.6(5) . .
C19 N3 Dy1 127.7(4) . .
C16 N3 Dy1 121.2(4) . .
C68 N4 C61 108.0(5) . .
C68 N4 Dy1 125.3(4) . .
C61 N4 Dy1 124.2(4) . .
C76 N5 C69 107.4(5) . .
C76 N5 Dy1 123.6(4) . .
C69 N5 Dy1 124.4(4) . .
C77 N6 C84 108.7(5) . .
C77 N6 Dy1 124.0(4) . .
C84 N6 Dy1 125.2(4) . .
C92 N7 C85 108.0(5) . .
C92 N7 Dy1 122.6(4) . .
C85 N7 Dy1 122.9(4) . .
C61 N8 C92 122.9(6) . .
C69 N9 C68 122.5(6) . .
C76 N10 C77 122.7(6) . .
C84 N11 C85 122.9(6) . .
C20 C1 C2 129.3(7) . .
C20 C1 S1 119.2(5) . .
C2 C1 S1 111.0(6) . .
C3 C2 C1 113.1(7) . .
C2 C3 C4 111.4(6) . .
C5 C4 C3 128.9(7) . .
C5 C4 S1 120.4(6) . .
C3 C4 S1 110.4(5) . .
C6 C5 C4 123.4(7) . .
C6 C5 C21 120.1(7) . .
C4 C5 C21 116.0(6) . .
C5 C6 C7 125.1(7) . .
C5 C6 N1 123.9(6) . .
C7 C6 N1 110.6(6) . .
C8 C7 C6 107.6(6) . .
C7 C8 C9 108.6(6) . .
C10 C9 C8 125.4(7) . .
C10 C9 N1 121.9(7) . .
C8 C9 N1 112.2(6) . .
C9 C10 C11 125.4(7) . .
C9 C10 C31 117.1(7) . .
C11 C10 C31 117.4(6) . .
N2 C11 C10 124.9(6) . .
N2 C11 C12 111.3(6) . .
C10 C11 C12 123.4(7) . .
C13 C12 C11 106.2(7) . .
C12 C13 C14 107.8(7) . .
N2 C14 C15 126.0(7) . .
N2 C14 C13 110.2(6) . .
C15 C14 C13 123.6(7) . .
C16 C15 C14 126.7(7) . .
C16 C15 C41 116.1(6) . .
C14 C15 C41 116.8(6) . .
C15 C16 N3 124.2(7) . .
C15 C16 C17 124.6(7) . .
N3 C16 C17 110.7(6) . .
C18 C17 C16 107.9(6) . .
C17 C18 C19 107.1(7) . .
N3 C19 C20 125.1(6) . .
N3 C19 C18 110.5(6) . .
C20 C19 C18 123.7(7) . .
C1 C20 C19 122.1(7) . .
C1 C20 C51 118.2(6) . .
C19 C20 C51 119.5(6) . .
C22 C21 C26 117.8(7) . .
C22 C21 C5 123.7(7) . .
C26 C21 C5 118.4(7) . .
C21 C22 C23 119.3(8) . .
C24 C23 C22 123.0(8) . .
C23 C24 C25 116.9(8) . .
C23 C24 C27 122.6(8) . .
C25 C24 C27 120.4(8) . .
C26 C25 C24 121.4(8) . .
C25 C26 C21 121.5(8) . .
C30 C27 C29 110.6(10) . .
C30 C27 C28 101.9(10) . .
C29 C27 C28 110.8(11) . .
C30 C27 C24 112.3(9) . .
C29 C27 C24 111.3(8) . .
C28 C27 C24 109.6(9) . .
C36 C31 C32 117.4(8) . .
C36 C31 C10 120.9(7) . .
C32 C31 C10 121.6(7) . .
C33 C32 C31 122.6(8) . .
C32 C33 C34 121.6(8) . .
C33 C34 C35 115.8(8) . .
C33 C34 C37 122.6(8) . .
C35 C34 C37 121.5(8) . .
C34 C35 C36 121.6(8) . .
C31 C36 C35 120.9(8) . .
C40 C37 C39 111.3(9) . .
C40 C37 C34 111.1(8) . .
C39 C37 C34 108.3(8) . .
C40 C37 C38 106.5(10) . .
C39 C37 C38 109.8(8) . .
C34 C37 C38 109.8(8) . .
C42 C41 C46 120.0 . .
C42 C41 C15 121.3(4) . .
C46 C41 C15 118.7(4) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 C47 120.1(5) . .
C45 C44 C47 119.9(6) . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C49 C47 C48 109.2(11) . .
C49 C47 C50 111.1(12) . .
C48 C47 C50 103.1(12) . .
C49 C47 C44 110.6(9) . .
C48 C47 C44 109.4(10) . .
C50 C47 C44 113.0(9) . .
C52 C51 C56 116.2(7) . .
C52 C51 C20 121.7(7) . .
C56 C51 C20 122.0(6) . .
C51 C52 C53 122.2(7) . .
C54 C53 C52 120.9(7) . .
C53 C54 C55 116.8(7) . .
C53 C54 C57 123.3(7) . .
C55 C54 C57 119.9(7) . .
C56 C55 C54 122.2(8) . .
C55 C56 C51 121.5(7) . .
C60 C57 C59 107.8(8) . .
C60 C57 C54 110.7(7) . .
C59 C57 C54 112.2(8) . .
C60 C57 C58 109.5(8) . .
C59 C57 C58 107.8(7) . .
C54 C57 C58 108.8(7) . .
N8 C61 N4 128.4(6) . .
N8 C61 C62 122.1(6) . .
N4 C61 C62 109.4(6) . .
C63 C62 C67 120.4(7) . .
C63 C62 C61 133.0(7) . .
C67 C62 C61 106.6(6) . .
C64 C63 C62 117.9(8) . .
C63 C64 C65 121.6(8) . .
C64 C65 C66 121.3(7) . .
C65 C66 C67 117.0(7) . .
C66 C67 C62 121.6(7) . .
C66 C67 C68 132.0(7) . .
C62 C67 C68 106.3(6) . .
N9 C68 N4 128.7(6) . .
N9 C68 C67 121.6(6) . .
N4 C68 C67 109.6(6) . .
N9 C69 N5 128.0(6) . .
N9 C69 C70 121.6(6) . .
N5 C69 C70 110.2(6) . .
C71 C70 C75 121.2(7) . .
C71 C70 C69 132.7(7) . .
C75 C70 C69 106.1(6) . .
C70 C71 C72 117.3(7) . .
C71 C72 C73 121.4(7) . .
C74 C73 C72 121.9(7) . .
C73 C74 C75 115.9(7) . .
C70 C75 C74 122.3(7) . .
C70 C75 C76 106.5(6) . .
C74 C75 C76 131.1(7) . .
N10 C76 N5 127.8(6) . .
N10 C76 C75 122.5(6) . .
N5 C76 C75 109.5(6) . .
N10 C77 N6 129.3(6) . .
N10 C77 C78 121.5(6) . .
N6 C77 C78 109.0(6) . .
C79 C78 C83 121.6(7) . .
C79 C78 C77 131.9(7) . .
C83 C78 C77 106.5(6) . .
C80 C79 C78 117.1(7) . .
C79 C80 C81 121.6(7) . .
C82 C81 C80 121.2(8) . .
C83 C82 C81 117.7(8) . .
C82 C83 C78 120.9(7) . .
C82 C83 C84 132.9(7) . .
C78 C83 C84 106.2(6) . .
N11 C84 N6 128.6(6) . .
N11 C84 C83 121.8(6) . .
N6 C84 C83 109.5(6) . .
N11 C85 N7 128.1(6) . .
N11 C85 C86 121.7(6) . .
N7 C85 C86 110.1(6) . .
C87 C86 C91 121.5(7) . .
C87 C86 C85 133.0(7) . .
C91 C86 C85 105.5(6) . .
C86 C87 C88 117.7(7) . .
C87 C88 C89 120.9(8) . .
C90 C89 C88 121.5(7) . .
C89 C90 C91 118.1(8) . .
C90 C91 C86 120.3(7) . .
C90 C91 C92 133.2(7) . .
C86 C91 C92 106.5(6) . .
N8 C92 N7 127.5(6) . .
N8 C92 C91 122.4(6) . .
N7 C92 C91 109.8(6) . .
Cl3 C1S Cl1 108.4(4) . .
Cl3 C1S Cl2 107.4(4) . .
Cl1 C1S Cl2 111.5(4) . .
C2S Cl4 C2S 39.5(15) 2_656 .
C2S Cl5 C2S 37.8(15) 2_656 .
Cl8 C3S Cl7 111.4(8) . .
Cl8 C3S Cl9 91.3(6) . .
Cl7 C3S Cl9 105.3(8) . .
C2S C2S Cl4 81(2) 2_656 2_656
C2S C2S Cl5 71.1(7) 2_656 .
Cl4 C2S Cl5 112.1(13) 2_656 .
C2S C2S Cl4 60.0(14) 2_656 .
Cl4 C2S Cl4 114.1(14) 2_656 .
Cl5 C2S Cl4 102.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 N5 2.364(5) .
Dy1 N7 2.371(5) .
Dy1 N6 2.382(5) .
Dy1 N4 2.386(6) .
Dy1 N2 2.466(6) .
Dy1 N3 2.582(5) .
Dy1 N1 2.683(5) .
Dy1 S1 2.769(2) .
S1 C1 1.657(8) .
S1 C4 1.680(7) .
N1 C9 1.437(9) .
N1 C6 1.485(9) .
N2 C11 1.389(9) .
N2 C14 1.409(9) .
N3 C19 1.409(9) .
N3 C16 1.412(9) .
N4 C68 1.369(9) .
N4 C61 1.382(8) .
N5 C76 1.372(8) .
N5 C69 1.380(9) .
N6 C77 1.370(8) .
N6 C84 1.374(8) .
N7 C92 1.368(8) .
N7 C85 1.369(9) .
N8 C61 1.331(8) .
N8 C92 1.339(8) .
N9 C69 1.328(9) .
N9 C68 1.338(9) .
N10 C76 1.324(9) .
N10 C77 1.327(9) .
N11 C84 1.321(8) .
N11 C85 1.336(9) .
Cl1 C1S 1.768(7) .
Cl2 C1S 1.778(7) .
Cl3 C1S 1.747(7) .
C1 C20 1.394(10) .
C1 C2 1.409(10) .
C2 C3 1.360(10) .
C3 C4 1.424(10) .
C4 C5 1.405(10) .
C5 C6 1.396(10) .
C5 C21 1.492(10) .
C6 C7 1.443(10) .
C7 C8 1.362(10) .
C8 C9 1.432(10) .
C9 C10 1.409(10) .
C10 C11 1.418(10) .
C10 C31 1.502(11) .
C11 C12 1.443(10) .
C12 C13 1.371(11) .
C13 C14 1.433(10) .
C14 C15 1.416(10) .
C15 C16 1.402(11) .
C15 C41 1.518(8) .
C16 C17 1.434(10) .
C17 C18 1.348(10) .
C18 C19 1.450(10) .
C19 C20 1.433(9) .
C20 C51 1.487(10) .
C21 C22 1.377(11) .
C21 C26 1.392(11) .
C22 C23 1.418(12) .
C23 C24 1.355(12) .
C24 C25 1.388(11) .
C24 C27 1.538(11) .
C25 C26 1.378(11) .
C27 C30 1.464(16) .
C27 C29 1.471(14) .
C27 C28 1.489(15) .
C31 C36 1.376(11) .
C31 C32 1.380(11) .
C32 C33 1.375(12) .
C33 C34 1.403(12) .
C34 C35 1.405(12) .
C34 C37 1.533(12) .
C35 C36 1.412(12) .
C37 C40 1.517(13) .
C37 C39 1.521(13) .
C37 C38 1.592(15) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C47 1.563(10) .
C45 C46 1.3900 .
C47 C49 1.487(16) .
C47 C48 1.532(18) .
C47 C50 1.532(17) .
C51 C52 1.390(10) .
C51 C56 1.396(11) .
C52 C53 1.391(11) .
C53 C54 1.376(11) .
C54 C55 1.401(11) .
C54 C57 1.533(11) .
C55 C56 1.361(11) .
C57 C60 1.521(12) .
C57 C59 1.531(13) .
C57 C58 1.538(12) .
C61 C62 1.457(9) .
C62 C63 1.398(10) .
C62 C67 1.399(10) .
C63 C64 1.381(11) .
C64 C65 1.389(12) .
C65 C66 1.395(11) .
C66 C67 1.397(10) .
C67 C68 1.464(10) .
C69 C70 1.471(9) .
C70 C71 1.381(10) .
C70 C75 1.389(10) .
C71 C72 1.393(10) .
C72 C73 1.396(11) .
C73 C74 1.385(11) .
C74 C75 1.403(10) .
C75 C76 1.483(9) .
C77 C78 1.467(9) .
C78 C79 1.393(10) .
C78 C83 1.404(10) .
C79 C80 1.389(11) .
C80 C81 1.399(12) .
C81 C82 1.392(11) .
C82 C83 1.388(10) .
C83 C84 1.457(9) .
C85 C86 1.471(9) .
C86 C87 1.379(10) .
C86 C91 1.407(10) .
C87 C88 1.387(11) .
C88 C89 1.394(12) .
C89 C90 1.378(11) .
C90 C91 1.384(10) .
C91 C92 1.465(9) .
Cl4 C2S 1.57(3) 2_656
Cl4 C2S 1.792(11) .
Cl5 C2S 1.783(10) 2_656
Cl5 C2S 1.783(10) .
Cl7 C3S 1.799(9) .
Cl8 C3S 1.789(10) .
Cl9 C3S 1.804(10) .
C2S C2S 1.16(4) 2_656
C2S Cl4 1.57(3) 2_656
