#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213622.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_7213622
loop_
_publ_author_name
'Ma, Ying-Zhao'
'Zhang, Li-Min'
'Peng, Guo'
'Zhao, Chong-Jian'
'Dong, Ruo-Ting'
'Yang, Cheng-Feng'
'Deng, Hong'
_publ_section_title
;
 A series of three-dimensional 3d--4f cyanide heterometallic coordination
 polymers: synthesis, crystal structure, photoluminescent and magnetic
 properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              667
_journal_paper_doi               10.1039/c3ce42025f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C89 H80 Cl6 Cu13 Dy4 N19 O40, 4(H2 O)'
_chemical_formula_sum            'C89 H88 Cl6 Cu13 Dy4 N19 O44'
_chemical_formula_weight         3816.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.009(2)
_cell_angle_beta                 103.583(2)
_cell_angle_gamma                91.941(2)
_cell_formula_units_Z            1
_cell_length_a                   9.914(2)
_cell_length_b                   16.143(3)
_cell_length_c                   18.407(4)
_cell_measurement_reflns_used    10347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.66
_cell_volume                     2859.0(10)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+9.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                7914
_reflns_number_total             10347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42025f.txt
_cod_data_source_block           II-B
_cod_database_code               7213622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4806(9) 0.5323(5) -0.0068(5) 0.048(2) Uani 0.50 1 d P . .
C2 C 0.1580(11) 0.5612(7) 0.0279(5) 0.045(2) Uani 1 1 d . . .
C3 C 0.5587(10) 0.8087(6) -0.0041(5) 0.041(2) Uani 1 1 d U A .
C4 C -0.4575(10) 0.3906(6) 0.2008(5) 0.047(2) Uani 1 1 d . . .
H4 H -0.3789 0.3964 0.1817 0.056 Uiso 1 1 calc R . .
C5 C -0.4439(8) 0.4080(5) 0.2769(5) 0.039(2) Uani 1 1 d . . .
H5 H -0.3585 0.4252 0.3079 0.047 Uiso 1 1 calc R . .
C6 C -0.5620(8) 0.3989(5) 0.3056(4) 0.0286(17) Uani 1 1 d . . .
C7 C -0.6842(8) 0.3686(5) 0.2569(4) 0.036(2) Uani 1 1 d . . .
H7 H -0.7635 0.3587 0.2745 0.043 Uiso 1 1 calc R . .
C8 C -0.6877(10) 0.3532(5) 0.1827(5) 0.043(2) Uani 1 1 d . . .
H8 H -0.7704 0.3327 0.1510 0.051 Uiso 1 1 calc R . .
C9 C -0.5607(8) 0.4259(5) 0.3850(4) 0.0261(17) Uani 1 1 d . . .
C10 C 0.0616(9) 0.5223(6) 0.1938(5) 0.041(2) Uani 1 1 d . A .
H10 H 0.1421 0.5123 0.1778 0.050 Uiso 1 1 calc R . .
C11 C 0.0656(8) 0.5188(5) 0.2691(4) 0.0316(18) Uani 1 1 d . . .
H11 H 0.1476 0.5072 0.3030 0.038 Uiso 1 1 calc R . .
C12 C -0.0534(7) 0.5327(4) 0.2937(4) 0.0237(16) Uani 1 1 d . . .
C13 C -0.1720(8) 0.5491(6) 0.2404(4) 0.039(2) Uani 1 1 d . . .
H13 H -0.2542 0.5588 0.2547 0.046 Uiso 1 1 calc R . .
C14 C -0.1685(9) 0.5511(6) 0.1665(4) 0.048(2) Uani 1 1 d . A .
H14 H -0.2499 0.5609 0.1315 0.057 Uiso 1 1 calc R . .
C15 C -0.0556(8) 0.5285(4) 0.3745(4) 0.0237(16) Uani 1 1 d . . .
C16 C -0.3962(10) 0.7251(6) 0.1942(5) 0.053(3) Uani 1 1 d . . .
H16 H -0.3545 0.7580 0.1644 0.063 Uiso 1 1 calc R . .
C17 C -0.3520(10) 0.7355(6) 0.2702(5) 0.051(3) Uani 1 1 d . . .
H17 H -0.2858 0.7771 0.2914 0.061 Uiso 1 1 calc R . .
C18 C -0.4066(8) 0.6839(5) 0.3154(4) 0.0323(18) Uani 1 1 d . . .
C19 C -0.5095(8) 0.6258(5) 0.2812(4) 0.037(2) Uani 1 1 d . . .
H19 H -0.5507 0.5909 0.3096 0.044 Uiso 1 1 calc R . .
C20 C -0.5496(9) 0.6206(6) 0.2050(5) 0.045(2) Uani 1 1 d . . .
H20 H -0.6178 0.5805 0.1828 0.054 Uiso 1 1 calc R . .
C21 C -0.3523(9) 0.6897(5) 0.3990(5) 0.036(2) Uani 1 1 d . . .
C22 C 0.6449(9) 0.9681(5) 0.1991(5) 0.038(2) Uani 1 1 d . A .
H22 H 0.5526 0.9827 0.1862 0.046 Uiso 1 1 calc R . .
C23 C 0.7139(8) 0.9758(5) 0.2734(4) 0.0331(19) Uani 1 1 d . . .
H23 H 0.6689 0.9942 0.3096 0.040 Uiso 1 1 calc R . .
C24 C 0.8523(7) 0.9556(5) 0.2930(4) 0.0270(17) Uani 1 1 d . . .
C25 C 0.9119(9) 0.9285(6) 0.2369(5) 0.049(3) Uani 1 1 d . . .
H25 H 1.0048 0.9151 0.2478 0.059 Uiso 1 1 calc R . .
C26 C 0.8331(10) 0.9212(7) 0.1642(5) 0.056(3) Uani 1 1 d . A .
H26 H 0.8748 0.9014 0.1271 0.067 Uiso 1 1 calc R . .
C27 C 0.9344(8) 0.9644(5) 0.3735(4) 0.0257(17) Uani 1 1 d . . .
C28 C 1.5416(11) 0.8348(6) 0.7941(5) 0.053(3) Uani 1 1 d . . .
H28 H 1.4801 0.8046 0.8152 0.064 Uiso 1 1 calc R . .
C29 C 1.4987(10) 0.8569(6) 0.7221(5) 0.048(2) Uani 1 1 d . . .
H29 H 1.4088 0.8429 0.6949 0.058 Uiso 1 1 calc R . .
C30 C 1.5912(8) 0.9009(5) 0.6893(4) 0.0285(17) Uani 1 1 d . . .
C31 C 1.7259(10) 0.9197(6) 0.7295(5) 0.054(3) Uani 1 1 d . . .
H31 H 1.7900 0.9477 0.7085 0.065 Uiso 1 1 calc R . .
C32 C 1.7609(12) 0.8947(8) 0.8032(6) 0.069(3) Uani 1 1 d . . .
H32 H 1.8510 0.9057 0.8316 0.083 Uiso 1 1 calc R . .
C33 C 1.5417(8) 0.9308(4) 0.6110(4) 0.0238(16) Uani 1 1 d . . .
C34 C 1.2986(12) 0.8475(7) 0.1872(5) 0.065(3) Uani 1 1 d . . .
H34 H 1.3553 0.8827 0.1672 0.078 Uiso 1 1 calc R . .
C35 C 1.3134(10) 0.8504(6) 0.2645(5) 0.053(3) Uani 1 1 d . . .
H35 H 1.3777 0.8878 0.2948 0.063 Uiso 1 1 calc R . .
C36 C 1.2336(8) 0.7985(5) 0.2956(4) 0.0281(17) Uani 1 1 d . . .
C37 C 1.1394(10) 0.7458(6) 0.2481(5) 0.048(2) Uani 1 1 d . . .
H37 H 1.0828 0.7095 0.2671 0.058 Uiso 1 1 calc R . .
C38 C 1.1282(11) 0.7464(6) 0.1710(5) 0.056(3) Uani 1 1 d . . .
H38 H 1.0630 0.7104 0.1395 0.067 Uiso 1 1 calc R . .
C39 C 1.2428(9) 0.8009(5) 0.3792(4) 0.0337(19) Uani 1 1 d . . .
C40 C 1.1005(10) 0.7125(7) -0.1085(5) 0.056(3) Uani 1 1 d . . .
H40 H 1.0742 0.6704 -0.0807 0.068 Uiso 1 1 calc R . .
C41 C 1.0715(10) 0.7006(6) -0.1849(5) 0.052(3) Uani 1 1 d . . .
H41 H 1.0248 0.6522 -0.2079 0.063 Uiso 1 1 calc R . .
C42 C 1.1116(9) 0.7602(6) -0.2265(4) 0.042(2) Uani 1 1 d . . .
C43 C 1.1792(11) 0.8297(6) -0.1891(5) 0.053(3) Uani 1 1 d . . .
H43 H 1.2086 0.8722 -0.2154 0.063 Uiso 1 1 calc R . .
C44 C 1.2037(12) 0.8370(7) -0.1124(5) 0.063(3) Uani 1 1 d . . .
H44 H 1.2511 0.8847 -0.0882 0.076 Uiso 1 1 calc R . .
C45 C 1.0819(12) 0.7506(6) -0.3110(5) 0.060(3) Uani 1 1 d . . .
Cl1 Cl -0.1609(3) 0.66975(17) 0.00648(14) 0.0607(7) Uani 1 1 d . . .
Cl2 Cl 0.6419(2) 1.02906(14) -0.04374(12) 0.0442(5) Uani 1 1 d . . .
Cl3 Cl 0.9390(5) 0.8808(3) -0.0041(2) 0.0575(10) Uani 0.666(5) 1 d PU A 1
Cl3B Cl 0.8694(10) 0.8657(6) -0.0401(5) 0.0575(10) Uani 0.334(5) 1 d P A 2
Cu1 Cu -0.3889(4) 0.6207(3) -0.0397(3) 0.0441(9) Uani 0.666(5) 1 d P . 1
Cu2 Cu -0.05730(12) 0.54754(8) 0.03187(6) 0.0479(3) Uani 1 1 d . . .
Cu3 Cu 0.41554(13) 0.66211(9) 0.04563(6) 0.0566(4) Uani 1 1 d . . .
Cu4 Cu 0.58875(14) 0.92486(7) 0.03676(6) 0.0567(4) Uani 1 1 d . . .
Cu5 Cu 0.70240(18) 0.84875(13) -0.05202(8) 0.0961(6) Uani 1 1 d . . .
Cu6 Cu 1.0000 1.0000 0.0000 0.342(10) Uani 0.666(5) 2 d SP . 1
Cu7 Cu 1.18466(16) 0.79685(11) 0.03414(7) 0.0791(5) Uani 1 1 d . . .
Cu1B Cu -0.4348(13) 0.6383(7) -0.0460(7) 0.078(3) Uani 0.334(5) 1 d P . 2
Cu6B Cu 0.8575(6) 1.0215(6) -0.0227(5) 0.039(2) Uani 0.167(3) 1 d P . 2
Dy1 Dy 1.24302(3) 0.97304(2) 0.490452(18) 0.02267(11) Uani 1 1 d . . .
Dy2 Dy -0.25131(3) 0.52038(2) 0.497138(18) 0.02233(11) Uani 1 1 d . . .
N1 N -0.4806(9) 0.5323(5) -0.0068(5) 0.048(2) Uani 0.50 1 d P . .
N2 N 0.2414(9) 0.6002(6) 0.0370(4) 0.051(2) Uani 1 1 d . . .
N3 N 0.5026(8) 0.7488(5) 0.0018(4) 0.052(2) Uani 1 1 d U . .
N4 N -0.5779(8) 0.3662(4) 0.1541(4) 0.0415(18) Uani 1 1 d . . .
N5 N -0.0530(7) 0.5394(5) 0.1429(3) 0.0371(17) Uani 1 1 d . . .
N6 N -0.4974(7) 0.6692(5) 0.1606(4) 0.0456(19) Uani 1 1 d . . .
N7 N 0.7019(7) 0.9409(4) 0.1446(3) 0.0383(17) Uani 1 1 d . . .
N8 N 1.6673(10) 0.8545(5) 0.8351(4) 0.057(2) Uani 1 1 d . . .
N9 N 1.2072(9) 0.7965(5) 0.1410(4) 0.049(2) Uani 1 1 d . . .
N10 N 1.1641(8) 0.7807(5) -0.0720(4) 0.0442(19) Uani 1 1 d . . .
O1 O -0.4530(5) 0.4602(4) 0.4241(3) 0.0373(14) Uani 1 1 d . . .
O2 O -0.6722(5) 0.4145(3) 0.4058(3) 0.0292(12) Uani 1 1 d . . .
O3 O 0.0517(5) 0.5102(3) 0.4200(3) 0.0326(13) Uani 1 1 d . . .
O4 O -0.1691(6) 0.5431(4) 0.3912(3) 0.0380(14) Uani 1 1 d . . .
O5 O -0.2752(7) 0.7510(4) 0.4271(3) 0.0528(18) Uani 1 1 d . . .
O6 O -0.3867(5) 0.6319(3) 0.4362(3) 0.0348(13) Uani 1 1 d . . .
O7 O 0.8742(5) 0.9936(3) 0.4204(3) 0.0333(13) Uani 1 1 d . . .
O8 O 1.0577(5) 0.9436(4) 0.3865(3) 0.0355(13) Uani 1 1 d . . .
O9 O 1.4168(5) 0.9149(3) 0.5786(3) 0.0384(14) Uani 1 1 d . . .
O10 O 1.6261(5) 0.9713(3) 0.5838(3) 0.0348(13) Uani 1 1 d . . .
O11 O 1.3142(5) 0.8629(3) 0.4174(3) 0.0319(13) Uani 1 1 d . . .
O12 O 1.1793(7) 0.7461(4) 0.4036(3) 0.0465(16) Uani 1 1 d . . .
O13 O 0.9780(11) 0.7016(6) -0.3398(4) 0.108(4) Uani 1 1 d . . .
O14 O 1.1498(9) 0.7947(6) -0.3436(4) 0.092(3) Uani 1 1 d . . .
O15W O 1.1255(5) 0.8463(3) 0.5193(3) 0.0339(13) Uani 1 1 d . . .
H15A H 1.1225 0.8073 0.4867 0.041 Uiso 1 1 d R . .
H15B H 1.1631 0.8282 0.5618 0.041 Uiso 1 1 d R . .
O16W O 1.1440(5) 1.1042(3) 0.4542(3) 0.0423(15) Uani 1 1 d . . .
H16B H 1.0989 1.0651 0.4291 0.051 Uiso 1 1 d R . .
H16A H 1.0928 1.1372 0.4674 0.051 Uiso 1 1 d R . .
O17W O 1.3887(5) 1.0881(3) 0.5705(3) 0.0346(13) Uani 1 1 d . . .
H17A H 1.3518 1.1339 0.5760 0.042 Uiso 1 1 d R . .
H17B H 1.4736 1.1011 0.5727 0.042 Uiso 1 1 d R . .
O18W O -0.1006(5) 0.6459(3) 0.5254(3) 0.0364(13) Uani 1 1 d . . .
H18A H -0.0692 0.6645 0.5683 0.044 Uiso 1 1 d R . .
H18B H -0.1322 0.6829 0.4978 0.044 Uiso 1 1 d R . .
O19W O -0.1917(6) 0.3866(4) 0.4539(3) 0.0456(15) Uani 1 1 d . . .
H19A H -0.2296 0.3431 0.4291 0.055 Uiso 1 1 d R . .
H19B H -0.1214 0.4007 0.4374 0.055 Uiso 1 1 d R . .
O20W O -0.3228(5) 0.4114(3) 0.5745(3) 0.0316(12) Uani 1 1 d . . .
H20A H -0.4012 0.3911 0.5779 0.038 Uiso 1 1 d R . .
H20B H -0.2632 0.3748 0.5877 0.038 Uiso 1 1 d R . .
O21W O 0.2997(9) 0.2301(5) 0.4113(5) 0.092(3) Uani 1 1 d . . .
H21A H 0.2782 0.1792 0.3994 0.111 Uiso 1 1 d R . .
H21B H 0.2551 0.2451 0.4433 0.111 Uiso 1 1 d R . .
O22W O 0.5964(10) 0.2663(5) 0.4445(6) 0.132(5) Uani 1 1 d . . .
H22A H 0.5088 0.2575 0.4338 0.159 Uiso 1 1 d R . .
H22B H 0.6135 0.3164 0.4608 0.159 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
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
N1 C1 C1 0.0(10) 2_465 2_465
N1 C1 Cu1 165.6(12) 2_465 .
C1 C1 Cu1 165.6(12) 2_465 .
N1 C1 Cu1B 170.7(12) 2_465 .
C1 C1 Cu1B 170.7(12) 2_465 .
Cu1 C1 Cu1B 15.8(4) . .
N2 C2 Cu2 145.7(10) . 2_565
N2 C2 Cu2 145.2(11) . .
Cu2 C2 Cu2 67.4(3) 2_565 .
N3 C3 Cu5 138.7(8) . .
N3 C3 Cu4 141.7(8) . .
Cu5 C3 Cu4 79.1(4) . .
N4 C4 C5 123.1(8) . .
N4 C4 H4 118.4 . .
C5 C4 H4 118.4 . .
C4 C5 C6 118.3(8) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C7 C6 C5 117.6(7) . .
C7 C6 C9 120.5(7) . .
C5 C6 C9 121.8(7) . .
C8 C7 C6 119.9(8) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N4 C8 C7 122.8(8) . .
N4 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
O1 C9 O2 124.7(7) . .
O1 C9 C6 118.3(7) . .
O2 C9 C6 117.0(6) . .
N5 C10 C11 122.7(8) . .
N5 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C10 C11 C12 119.4(7) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 117.4(7) . .
C11 C12 C15 121.6(6) . .
C13 C12 C15 120.9(7) . .
C14 C13 C12 120.0(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
N5 C14 C13 122.7(8) . .
N5 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
O3 C15 O4 124.5(7) . .
O3 C15 C12 118.8(7) . .
O4 C15 C12 116.7(6) . .
N6 C16 C17 122.8(8) . .
N6 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C16 C17 C18 119.5(8) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C19 117.8(7) . .
C17 C18 C21 120.6(7) . .
C19 C18 C21 121.5(7) . .
C20 C19 C18 118.9(8) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
N6 C20 C19 124.1(8) . .
N6 C20 H20 117.9 . .
C19 C20 H20 117.9 . .
O5 C21 O6 124.1(8) . .
O5 C21 C18 118.1(8) . .
O6 C21 C18 117.8(8) . .
N7 C22 C23 124.1(8) . .
N7 C22 H22 118.0 . .
C23 C22 H22 118.0 . .
C22 C23 C24 118.4(8) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C25 C24 C23 117.7(7) . .
C25 C24 C27 121.5(7) . .
C23 C24 C27 120.8(7) . .
C24 C25 C26 119.6(8) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N7 C26 C25 123.4(9) . .
N7 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
O7 C27 O8 126.1(7) . .
O7 C27 C24 117.2(7) . .
O8 C27 C24 116.7(7) . .
N8 C28 C29 122.4(10) . .
N8 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C28 C29 C30 119.3(9) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C31 C30 C29 120.0(8) . .
C31 C30 C33 120.2(7) . .
C29 C30 C33 119.7(7) . .
C30 C31 C32 116.8(9) . .
C30 C31 H31 121.6 . .
C32 C31 H31 121.6 . .
N8 C32 C31 122.2(10) . .
N8 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
O10 C33 O9 124.7(7) . .
O10 C33 C30 118.1(6) . .
O9 C33 C30 117.2(7) . .
N9 C34 C35 122.7(9) . .
N9 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C36 C35 C34 120.0(9) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 117.2(8) . .
C35 C36 C39 122.1(7) . .
C37 C36 C39 120.6(7) . .
C36 C37 C38 120.1(9) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
N9 C38 C37 122.4(8) . .
N9 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
O12 C39 O11 126.4(7) . .
O12 C39 C36 117.7(7) . .
O11 C39 C36 115.9(7) . .
N10 C40 C41 123.6(8) . .
N10 C40 H40 118.2 . .
C41 C40 H40 118.2 . .
C42 C41 C40 119.3(8) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C43 117.2(8) . .
C41 C42 C45 121.6(8) . .
C43 C42 C45 121.2(8) . .
C42 C43 C44 119.9(8) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
N10 C44 C43 123.5(9) . .
N10 C44 H44 118.3 . .
C43 C44 H44 118.3 . .
O14 C45 O13 127.8(9) . .
O14 C45 C42 118.1(9) . .
O13 C45 C42 113.7(9) . .
Cu2 Cl1 Cu1 99.55(16) . .
Cu2 Cl1 Cu1B 108.5(3) . .
Cu1 Cl1 Cu1B 9.1(3) . .
Cu6B Cl2 Cu4 100.2(3) . .
Cu6B Cl2 Cu4 161.0(3) . 2_675
Cu4 Cl2 Cu4 82.14(8) . 2_675
Cu6 Cl3 Cu5 116.69(19) . .
Cu5 Cl3B Cu6B 93.9(4) . .
C1 Cu1 N4 117.8(4) . 2_465
C1 Cu1 Cl1 127.8(4) . .
N4 Cu1 Cl1 103.7(3) 2_465 .
C1 Cu1 Cu3 63.5(3) . 1_455
N4 Cu1 Cu3 124.0(3) 2_465 1_455
Cl1 Cu1 Cu3 117.2(2) . 1_455
N5 Cu2 C2 109.5(3) . 2_565
N5 Cu2 C2 104.7(3) . .
C2 Cu2 C2 112.6(3) 2_565 .
N5 Cu2 Cl1 101.3(2) . .
C2 Cu2 Cl1 117.8(3) 2_565 .
C2 Cu2 Cl1 109.5(3) . .
N5 Cu2 Cu2 122.0(2) . 2_565
C2 Cu2 Cu2 56.9(3) 2_565 2_565
C2 Cu2 Cu2 55.7(3) . 2_565
Cl1 Cu2 Cu2 136.07(10) . 2_565
N3 Cu3 N2 143.0(3) . .
N3 Cu3 N6 107.7(3) . 1_655
N2 Cu3 N6 103.4(3) . 1_655
N3 Cu3 Cu1B 55.5(4) . 1_655
N2 Cu3 Cu1B 121.8(4) . 1_655
N6 Cu3 Cu1B 120.7(3) 1_655 1_655
N3 Cu3 Cu1 60.7(3) . 1_655
N2 Cu3 Cu1 123.3(3) . 1_655
N6 Cu3 Cu1 112.8(2) 1_655 1_655
Cu1B Cu3 Cu1 9.1(3) 1_655 1_655
C3 Cu4 N7 115.9(3) . .
C3 Cu4 Cl2 117.6(3) . .
N7 Cu4 Cl2 113.3(2) . .
C3 Cu4 Cl2 105.7(3) . 2_675
N7 Cu4 Cl2 103.2(2) . 2_675
Cl2 Cu4 Cl2 97.86(8) . 2_675
C3 Cu4 Cu5 49.8(3) . .
N7 Cu4 Cu5 116.2(2) . .
Cl2 Cu4 Cu5 75.24(8) . .
Cl2 Cu4 Cu5 139.60(8) 2_675 .
Cl3B Cu5 C3 143.9(4) . .
Cl3B Cu5 N8 92.8(4) . 1_454
C3 Cu5 N8 121.6(4) . 1_454
Cl3B Cu5 Cl3 14.3(3) . .
C3 Cu5 Cl3 131.4(3) . .
N8 Cu5 Cl3 106.5(3) 1_454 .
Cl3B Cu5 Cu4 116.6(3) . .
C3 Cu5 Cu4 51.1(3) . .
N8 Cu5 Cu4 129.1(3) 1_454 .
Cl3 Cu5 Cu4 103.62(12) . .
Cl3 Cu6 Cl3 180.000(1) . 2_775
N10 Cu7 N9 172.0(4) . .
N10 Cu7 Cu6B 92.5(3) . 2_775
N9 Cu7 Cu6B 95.4(3) . 2_775
C1 Cu1B N4 115.6(7) . 2_465
C1 Cu1B N3 117.6(7) . 1_455
N4 Cu1B N3 119.9(6) 2_465 1_455
C1 Cu1B Cu3 70.2(5) . 1_455
N4 Cu1B Cu3 147.2(6) 2_465 1_455
N3 Cu1B Cu3 47.8(3) 1_455 1_455
C1 Cu1B Cl1 107.2(5) . .
N4 Cu1B Cl1 93.5(5) 2_465 .
N3 Cu1B Cl1 95.8(5) 1_455 .
Cu3 Cu1B Cl1 116.3(5) 1_455 .
Cl2 Cu6B Cl3B 98.7(4) . .
Cl2 Cu6B Cu6B 167.3(6) . 2_775
Cl3B Cu6B Cu6B 71.5(4) . 2_775
Cl2 Cu6B Cu7 76.6(2) . 2_775
Cl3B Cu6B Cu7 168.7(4) . 2_775
Cu6B Cu6B Cu7 114.5(4) 2_775 2_775
O10 Dy1 O7 143.0(2) 2_876 2_776
O10 Dy1 O9 99.5(2) 2_876 .
O7 Dy1 O9 91.2(2) 2_776 .
O10 Dy1 O8 90.95(19) 2_876 .
O7 Dy1 O8 100.75(19) 2_776 .
O9 Dy1 O8 144.3(2) . .
O10 Dy1 O16W 74.3(2) 2_876 .
O7 Dy1 O16W 75.5(2) 2_776 .
O9 Dy1 O16W 142.02(19) . .
O8 Dy1 O16W 73.65(19) . .
O10 Dy1 O11 70.84(19) 2_876 .
O7 Dy1 O11 146.18(19) 2_776 .
O9 Dy1 O11 78.03(19) . .
O8 Dy1 O11 73.40(18) . .
O16W Dy1 O11 130.86(19) . .
O10 Dy1 O15W 145.27(19) 2_876 .
O7 Dy1 O15W 71.62(19) 2_776 .
O9 Dy1 O15W 77.64(18) . .
O8 Dy1 O15W 74.60(18) . .
O16W Dy1 O15W 128.29(18) . .
O11 Dy1 O15W 74.76(18) . .
O10 Dy1 O17W 75.27(19) 2_876 .
O7 Dy1 O17W 74.87(18) 2_776 .
O9 Dy1 O17W 71.31(18) . .
O8 Dy1 O17W 144.24(18) . .
O16W Dy1 O17W 70.90(18) . .
O11 Dy1 O17W 129.06(18) . .
O15W Dy1 O17W 133.19(17) . .
O10 Dy1 H16B 78.8 2_876 .
O7 Dy1 H16B 80.2 2_776 .
O9 Dy1 H16B 161.7 . .
O8 Dy1 H16B 53.9 . .
O16W Dy1 H16B 19.9 . .
O11 Dy1 H16B 117.7 . .
O15W Dy1 H16B 114.2 . .
O17W Dy1 H16B 90.8 . .
O3 Dy2 O1 142.1(2) 2_566 .
O3 Dy2 O4 100.83(19) 2_566 .
O1 Dy2 O4 90.24(19) . .
O3 Dy2 O2 89.58(18) 2_566 2_466
O1 Dy2 O2 102.42(19) . 2_466
O4 Dy2 O2 144.1(2) . 2_466
O3 Dy2 O19W 74.9(2) 2_566 .
O1 Dy2 O19W 73.8(2) . .
O4 Dy2 O19W 73.6(2) . .
O2 Dy2 O19W 142.11(19) 2_466 .
O3 Dy2 O6 144.67(19) 2_566 .
O1 Dy2 O6 73.16(19) . .
O4 Dy2 O6 75.00(19) . .
O2 Dy2 O6 76.81(18) 2_466 .
O19W Dy2 O6 133.68(19) . .
O3 Dy2 O18W 71.54(18) 2_566 .
O1 Dy2 O18W 145.92(19) . .
O4 Dy2 O18W 73.72(19) . .
O2 Dy2 O18W 77.36(18) 2_466 .
O19W Dy2 O18W 126.83(19) . .
O6 Dy2 O18W 73.69(18) . .
O3 Dy2 O20W 75.11(18) 2_566 .
O1 Dy2 O20W 74.95(18) . .
O4 Dy2 O20W 144.17(19) . .
O2 Dy2 O20W 71.68(17) 2_466 .
O19W Dy2 O20W 70.99(19) . .
O6 Dy2 O20W 128.33(18) . .
O18W Dy2 O20W 134.07(17) . .
C2 N2 Cu3 170.6(10) . .
C3 N3 Cu3 160.5(8) . .
C3 N3 Cu1B 117.8(9) . 1_655
Cu3 N3 Cu1B 76.7(4) . 1_655
C8 N4 C4 118.0(7) . .
C8 N4 Cu1B 129.5(7) . 2_465
C4 N4 Cu1B 112.4(7) . 2_465
C8 N4 Cu1 118.3(6) . 2_465
C4 N4 Cu1 121.5(6) . 2_465
Cu1B N4 Cu1 15.0(3) 2_465 2_465
C14 N5 C10 117.7(7) . .
C14 N5 Cu2 119.6(5) . .
C10 N5 Cu2 122.7(6) . .
C20 N6 C16 116.7(7) . .
C20 N6 Cu3 119.5(6) . 1_455
C16 N6 Cu3 123.6(6) . 1_455
C26 N7 C22 116.8(7) . .
C26 N7 Cu4 121.6(6) . .
C22 N7 Cu4 121.5(6) . .
C28 N8 C32 119.2(8) . .
C28 N8 Cu5 118.6(7) . 1_656
C32 N8 Cu5 120.7(7) . 1_656
C38 N9 C34 117.5(8) . .
C38 N9 Cu7 120.8(6) . .
C34 N9 Cu7 121.7(7) . .
C44 N10 C40 116.4(8) . .
C44 N10 Cu7 122.6(7) . .
C40 N10 Cu7 120.9(6) . .
C9 O1 Dy2 178.6(5) . .
C9 O2 Dy2 130.1(5) . 2_466
C15 O3 Dy2 178.6(5) . 2_566
C15 O4 Dy2 132.8(5) . .
C21 O6 Dy2 129.9(5) . .
C27 O7 Dy1 171.4(5) . 2_776
C27 O8 Dy1 130.8(5) . .
C33 O9 Dy1 138.3(5) . .
C33 O10 Dy1 166.6(5) . 2_876
C39 O11 Dy1 130.1(5) . .
Dy1 O15W H15A 112.1 . .
Dy1 O15W H15B 113.2 . .
H15A O15W H15B 107.7 . .
Dy1 O16W H16B 68.3 . .
Dy1 O16W H16A 139.1 . .
H16B O16W H16A 110.9 . .
Dy1 O17W H17A 118.8 . .
Dy1 O17W H17B 126.9 . .
H17A O17W H17B 104.7 . .
Dy2 O18W H18A 122.3 . .
Dy2 O18W H18B 110.8 . .
H18A O18W H18B 110.9 . .
Dy2 O19W H19A 140.5 . .
Dy2 O19W H19B 100.3 . .
H19A O19W H19B 107.7 . .
Dy2 O20W H20A 133.4 . .
Dy2 O20W H20B 114.4 . .
H20A O20W H20B 107.7 . .
H21A O21W H21B 107.7 . .
H22A O22W H22B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.154(15) 2_465
C1 C1 1.154(15) 2_465
C1 Cu1 1.861(9) .
C1 Cu1B 1.961(14) .
C2 N2 1.000(11) .
C2 Cu2 2.126(12) 2_565
C2 Cu2 2.157(10) .
C3 N3 1.120(10) .
C3 Cu5 1.948(10) .
C3 Cu4 1.983(9) .
C4 N4 1.336(11) .
C4 C5 1.393(11) .
C4 H4 0.9300 .
C5 C6 1.397(11) .
C5 H5 0.9300 .
C6 C7 1.389(10) .
C6 C9 1.507(10) .
C7 C8 1.371(11) .
C7 H7 0.9300 .
C8 N4 1.330(11) .
C8 H8 0.9300 .
C9 O1 1.239(8) .
C9 O2 1.262(9) .
C10 N5 1.336(10) .
C10 C11 1.381(10) .
C10 H10 0.9300 .
C11 C12 1.382(10) .
C11 H11 0.9300 .
C12 C13 1.383(10) .
C12 C15 1.497(9) .
C13 C14 1.370(11) .
C13 H13 0.9300 .
C14 N5 1.333(11) .
C14 H14 0.9300 .
C15 O3 1.241(8) .
C15 O4 1.261(9) .
C16 N6 1.347(11) .
C16 C17 1.367(12) .
C16 H16 0.9300 .
C17 C18 1.382(11) .
C17 H17 0.9300 .
C18 C19 1.381(11) .
C18 C21 1.505(11) .
C19 C20 1.363(11) .
C19 H19 0.9300 .
C20 N6 1.330(10) .
C20 H20 0.9300 .
C21 O5 1.248(10) .
C21 O6 1.260(10) .
C22 N7 1.331(11) .
C22 C23 1.377(10) .
C22 H22 0.9300 .
C23 C24 1.388(10) .
C23 H23 0.9300 .
C24 C25 1.370(11) .
C24 C27 1.513(10) .
C25 C26 1.381(11) .
C25 H25 0.9300 .
C26 N7 1.319(11) .
C26 H26 0.9300 .
C27 O7 1.246(9) .
C27 O8 1.249(9) .
C28 N8 1.319(12) .
C28 C29 1.358(12) .
C28 H28 0.9300 .
C29 C30 1.399(11) .
C29 H29 0.9300 .
C30 C31 1.384(11) .
C30 C33 1.512(10) .
C31 C32 1.397(13) .
C31 H31 0.9300 .
C32 N8 1.366(13) .
C32 H32 0.9300 .
C33 O10 1.248(8) .
C33 O9 1.255(8) .
C34 N9 1.326(12) .
C34 C35 1.394(12) .
C34 H34 0.9300 .
C35 C36 1.363(12) .
C35 H35 0.9300 .
C36 C37 1.369(11) .
C36 C39 1.519(10) .
C37 C38 1.397(12) .
C37 H37 0.9300 .
C38 N9 1.328(12) .
C38 H38 0.9300 .
C39 O12 1.226(9) .
C39 O11 1.291(9) .
C40 N10 1.328(12) .
C40 C41 1.374(12) .
C40 H40 0.9300 .
C41 C42 1.355(11) .
C41 H41 0.9300 .
C42 C43 1.364(11) .
C42 C45 1.515(11) .
C43 C44 1.374(12) .
C43 H43 0.9300 .
C44 N10 1.302(12) .
C44 H44 0.9300 .
C45 O14 1.228(11) .
C45 O13 1.275(12) .
Cl1 Cu2 2.268(3) .
Cl1 Cu1 2.321(5) .
Cl1 Cu1B 2.684(13) .
Cl2 Cu6B 2.089(6) .
Cl2 Cu4 2.405(2) .
Cl2 Cu4 2.459(3) 2_675
Cl3 Cu6 1.991(4) .
Cl3 Cu5 2.337(5) .
Cl3B Cu5 1.630(10) .
Cl3B Cu6B 2.534(13) .
Cu1 N4 2.072(9) 2_465
Cu1 Cu3 2.849(5) 1_455
Cu2 N5 2.043(6) .
Cu2 C2 2.126(12) 2_565
Cu2 Cu2 2.375(2) 2_565
Cu3 N3 1.918(8) .
Cu3 N2 1.936(10) .
Cu3 N6 2.086(7) 1_655
Cu3 Cu1B 2.522(12) 1_655
Cu3 Cu1 2.849(5) 1_655
Cu4 N7 2.041(6) .
Cu4 Cl2 2.459(3) 2_675
Cu4 Cu5 2.503(2) .
Cu5 N8 2.030(7) 1_454
Cu6 Cl3 1.991(4) 2_775
Cu7 N10 1.923(7) .
Cu7 N9 1.927(7) .
Cu7 Cu6B 2.984(9) 2_775
Cu1B N4 2.021(14) 2_465
Cu1B N3 2.136(13) 1_455
Cu1B Cu3 2.522(12) 1_455
Cu6B Cu6B 2.869(12) 2_775
Cu6B Cu7 2.984(9) 2_775
Dy1 O10 2.281(5) 2_876
Dy1 O7 2.283(5) 2_776
Dy1 O9 2.321(5) .
Dy1 O8 2.343(5) .
Dy1 O16W 2.413(5) .
Dy1 O11 2.415(5) .
Dy1 O15W 2.456(5) .
Dy1 O17W 2.517(5) .
Dy1 H16B 2.2429 .
Dy2 O3 2.278(5) 2_566
Dy2 O1 2.294(5) .
Dy2 O4 2.318(5) .
Dy2 O2 2.330(5) 2_466
Dy2 O19W 2.415(6) .
Dy2 O6 2.429(5) .
Dy2 O18W 2.443(5) .
Dy2 O20W 2.489(5) .
N3 Cu1B 2.136(13) 1_655
N4 Cu1B 2.021(14) 2_465
N4 Cu1 2.072(9) 2_465
N6 Cu3 2.086(7) 1_455
N8 Cu5 2.030(7) 1_656
O2 Dy2 2.330(5) 2_466
O3 Dy2 2.278(5) 2_566
O7 Dy1 2.283(5) 2_776
O10 Dy1 2.281(5) 2_876
O15W H15A 0.8499 .
O15W H15B 0.8499 .
O16W H16B 0.8208 .
O16W H16A 0.8180 .
O17W H17A 0.8503 .
O17W H17B 0.8512 .
O18W H18A 0.8188 .
O18W H18B 0.8194 .
O19W H19A 0.8500 .
O19W H19B 0.8500 .
O20W H20A 0.8500 .
O20W H20B 0.8500 .
O21W H21A 0.8499 .
O21W H21B 0.8500 .
O22W H22A 0.8501 .
O22W H22B 0.8499 .
