# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_t
_database_code_depnum_ccdc_archive 'CCDC 909154'
#TrackingRef 'web_deposit_cif_file_0_ShixiongShe_1364206749.909154.cif'
_audit_creation_date             2013-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled Dec 5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C148 H108 Dy8 N12 O44 Si'
_chemical_formula_sum            'C148 H108 Dy8 N12 O44 Si'
_chemical_formula_weight         4086.55
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 'y+1/2, x+1/2, z+1/2'
6 '-y+1/2, -x+1/2, z+1/2'
7 '-y, x, -z'
8 'y, -x, -z'
_cell_length_a                   16.2454(5)
_cell_length_b                   16.2454(5)
_cell_length_c                   26.0964(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6887.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.97
_cell_measurement_theta_min      3.2
_exptl_absorpt_coefficient_mu    23.621
_exptl_absorpt_correction_T_max  0.2538
_exptl_absorpt_correction_T_min  0.0881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_UnetI/netI     0.0943
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42130
_diffrn_reflns_theta_full        66.22
_diffrn_reflns_theta_max         66.22
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4887
_reflns_number_total             5988
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.072
_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/[\s^2^(Fo^2^)+(0.0000P)^2^+1.5308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal using for data collection is smaller, so the the value of Rint is a little high.
During the refinement, the command 'dfix' was used for reasonable bond distance
between c36 and c35. Thermal motion of C22 O6, C17 C18, C4 C5, C5 C6
are restrained by commond 'SIMU'. The 'eadp' restrain was used to constrain the
C31, C32, C33, C34, C35, C36, C37 have the same anisotropic displacement paramet.
;
_olex2_refinement_description    
;
1. Others
Fixed U12: Si1(0)
Fixed U13: Si1(0)
Fixed U23: Si1(0)
Fixed Uiso: H1A(0.104) H1B(0.104) H1C(0.104) H3(0.075) H3A(0.1) H3B(0.1)
H4(0.086) H5(0.072) H8(0.057) H10(0.058) H11(0.073) H12(0.081) H13(0.066)
H16A(0.1) H16B(0.1) H16C(0.1) H18(0.067) H19(0.079) H20(0.066) H23(0.054)
H25(0.057) H26(0.073) H27(0.077) H28(0.068) H33(0.069) H34(0.069) H35(0.069)
Fixed X: Si1(0.5) H1A(0.4711) H1B(0.553) H1C(0.5053) H3(0.6555) H3A(0.7984)
H3B(0.8661) H4(0.779) H5(0.8315) H8(0.8347) H10(0.827) H11(0.9239) H12(0.9515)
H13(0.8986) H16A(0.5034) H16B(0.5402) H16C(0.5873) H18(0.4898) H19(0.5287)
H20(0.5902) H23(0.6221) H25(0.7388) H26(0.7877) H27(0.7504) H28(0.6496)
H33(0.6237) H34(0.6913) H35(0.8088)
Fixed Y: Si1(0.5) H1A(0.115) H1B(0.0641) H1C(0.0812) H3(0.0488) H3A(0.7217)
H3B(0.7784) H4(0.0534) H5(0.1758) H8(0.3181) H10(0.4033) H11(0.5009)
H12(0.6143) H13(0.6276) H16A(0.1532) H16B(0.2405) H16C(0.1795) H18(0.2518)
H19(0.3627) H20(0.4736) H23(0.5537) H25(0.6119) H26(0.745) H27(0.8235)
H28(0.7785) H33(0.8886) H34(1.0118) H35(1.0267)
Fixed Z: Si1(0.5) H1A(0.4697) H1B(0.4687) H1C(0.4176) H3(0.4162) H3A(0.4489)
H3B(0.4337) H4(0.3705) H5(0.3436) H8(0.3413) H10(0.2658) H11(0.2371)
H12(0.2857) H13(0.3667) H16A(0.3203) H16B(0.3319) H16C(0.2957) H18(0.1694)
H19(0.1201) H20(0.1573) H23(0.2264) H25(0.245) H26(0.2533) H27(0.3226)
H28(0.3772) H33(0.543) H34(0.5428) H35(0.4979)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.60865(3) 0.44269(3) 0.37800(2) 0.03446(15) Uani 1 1 d . . .
Si1 Si 0.5000 0.5000 0.5000 0.0281(11) Uani 1 4 d S . .
O1 O 0.5654(5) 0.1767(4) 0.4435(2) 0.0460(18) Uani 1 1 d . . .
N1 N 0.7509(5) 0.3968(5) 0.3537(3) 0.0369(18) Uani 1 1 d . . .
C1 C 0.5201(8) 0.1034(7) 0.4504(5) 0.069(4) Uani 1 1 d . . .
H1A H 0.4711 0.1150 0.4697 0.104 Uiso 1 1 calc R . .
H1B H 0.5530 0.0641 0.4687 0.104 Uiso 1 1 calc R . .
H1C H 0.5053 0.0812 0.4176 0.104 Uiso 1 1 calc R . .
Dy2 Dy 0.68976(3) 0.54179(3) 0.50979(2) 0.03401(15) Uani 1 1 d . . .
O2 O 0.6275(4) 0.3146(4) 0.4141(2) 0.0382(15) Uani 1 1 d . . .
N2 N 0.6301(5) 0.5317(5) 0.2979(3) 0.0354(18) Uani 1 1 d . . .
C2 C 0.6378(7) 0.1706(6) 0.4164(4) 0.045(3) Uani 1 1 d . . .
O3 O 0.7024(4) 0.5308(4) 0.4161(2) 0.0372(15) Uani 1 1 d . . .
C3 C 0.6772(8) 0.0989(7) 0.4056(5) 0.063(3) Uani 1 1 d . . .
H3 H 0.6555 0.0488 0.4162 0.075 Uiso 1 1 calc R . .
N3 N 0.8200(7) 0.7700(7) 0.4490(5) 0.083(4) Uani 1 1 d . . .
H3A H 0.7984 0.7217 0.4489 0.100 Uiso 1 1 calc R . .
H3B H 0.8661 0.7784 0.4337 0.100 Uiso 1 1 calc R . .
O4 O 0.8199(4) 0.5726(5) 0.4505(3) 0.0498(18) Uani 1 1 d . . .
C4 C 0.7511(9) 0.1020(7) 0.3779(5) 0.072(3) Uani 1 1 d U . .
H4 H 0.7790 0.0534 0.3705 0.086 Uiso 1 1 calc R . .
O5 O 0.4913(6) 0.2311(5) 0.2634(3) 0.067(2) Uani 1 1 d . . .
C5 C 0.7825(8) 0.1751(7) 0.3619(5) 0.060(3) Uani 1 1 d U . .
H5 H 0.8315 0.1758 0.3436 0.072 Uiso 1 1 calc R . .
O6 O 0.5745(5) 0.3676(4) 0.3108(2) 0.0490(18) Uani 1 1 d U . .
C6 C 0.7422(7) 0.2497(6) 0.3726(4) 0.047(2) Uani 1 1 d U . .
O7 O 0.5393(4) 0.5684(4) 0.3818(2) 0.0372(14) Uani 1 1 d . . .
C7 C 0.6684(7) 0.2484(6) 0.4004(4) 0.041(2) Uani 1 1 d . . .
O8 O 0.5465(4) 0.6922(4) 0.4160(2) 0.0411(15) Uani 1 1 d . . .
C8 C 0.7816(7) 0.3238(7) 0.3542(4) 0.047(3) Uani 1 1 d . . .
H8 H 0.8347 0.3181 0.3413 0.057 Uiso 1 1 calc R . .
O9 O 0.5818(4) 0.7527(4) 0.5114(3) 0.0417(16) Uani 1 1 d . . .
C9 C 0.8059(6) 0.4596(7) 0.3332(4) 0.045(2) Uani 1 1 d . . .
O10 O 0.6906(4) 0.6802(4) 0.4849(3) 0.0451(16) Uani 1 1 d . . .
C10 C 0.8407(7) 0.4485(7) 0.2860(4) 0.048(3) Uani 1 1 d . . .
H10 H 0.8270 0.4033 0.2658 0.058 Uiso 1 1 calc R . .
O11 O 0.5732(4) 0.4519(4) 0.4686(2) 0.0298(14) Uani 1 1 d . . .
C11 C 0.8982(7) 0.5076(7) 0.2687(5) 0.061(3) Uani 1 1 d . . .
H11 H 0.9239 0.5009 0.2371 0.073 Uiso 1 1 calc R . .
C12 C 0.9158(8) 0.5743(8) 0.2982(5) 0.068(4) Uani 1 1 d . . .
H12 H 0.9515 0.6143 0.2857 0.081 Uiso 1 1 calc R . .
C13 C 0.8821(7) 0.5840(7) 0.3460(5) 0.055(3) Uani 1 1 d . . .
H13 H 0.8986 0.6276 0.3667 0.066 Uiso 1 1 calc R . .
C14 C 0.8237(6) 0.5290(6) 0.3634(4) 0.040(2) Uani 1 1 d . . .
C15 C 0.7823(6) 0.5450(6) 0.4130(4) 0.037(2) Uani 1 1 d . . .
C16 C 0.5340(8) 0.1984(8) 0.3063(4) 0.066(3) Uani 1 1 d . . .
H16A H 0.5034 0.1532 0.3203 0.100 Uiso 1 1 calc R . .
H16B H 0.5402 0.2405 0.3319 0.100 Uiso 1 1 calc R . .
H16C H 0.5873 0.1795 0.2957 0.100 Uiso 1 1 calc R . .
C17 C 0.5252(7) 0.2973(7) 0.2370(4) 0.048(2) Uani 1 1 d U . .
C18 C 0.5139(7) 0.2973(8) 0.1850(5) 0.056(3) Uani 1 1 d U . .
H18 H 0.4898 0.2518 0.1694 0.067 Uiso 1 1 calc R . .
C19 C 0.5374(8) 0.3635(9) 0.1553(4) 0.066(4) Uani 1 1 d . . .
H19 H 0.5287 0.3627 0.1201 0.079 Uiso 1 1 calc R . .
C20 C 0.5734(7) 0.4298(8) 0.1777(4) 0.055(3) Uani 1 1 d . . .
H20 H 0.5902 0.4736 0.1573 0.066 Uiso 1 1 calc R . .
C21 C 0.5859(6) 0.4337(6) 0.2307(3) 0.041(2) Uani 1 1 d . . .
C22 C 0.5658(7) 0.3661(6) 0.2625(4) 0.044(2) Uani 1 1 d U . .
C23 C 0.6143(6) 0.5122(7) 0.2505(4) 0.045(3) Uani 1 1 d . . .
H23 H 0.6221 0.5537 0.2264 0.054 Uiso 1 1 calc R . .
C24 C 0.6593(6) 0.6149(7) 0.3047(4) 0.042(2) Uani 1 1 d . . .
C25 C 0.7194(7) 0.6451(7) 0.2713(4) 0.047(3) Uani 1 1 d . . .
H25 H 0.7388 0.6119 0.2450 0.057 Uiso 1 1 calc R . .
C26 C 0.7505(7) 0.7244(8) 0.2771(5) 0.061(3) Uani 1 1 d . . .
H26 H 0.7877 0.7450 0.2533 0.073 Uiso 1 1 calc R . .
C27 C 0.7265(8) 0.7721(7) 0.3177(5) 0.065(3) Uani 1 1 d . . .
H27 H 0.7504 0.8235 0.3226 0.077 Uiso 1 1 calc R . .
C28 C 0.6678(7) 0.7446(7) 0.3508(5) 0.056(3) Uani 1 1 d . . .
H28 H 0.6496 0.7785 0.3772 0.068 Uiso 1 1 calc R . .
C29 C 0.6348(6) 0.6652(6) 0.3453(4) 0.039(2) Uani 1 1 d . . .
C30 C 0.5694(6) 0.6429(6) 0.3843(4) 0.037(2) Uani 1 1 d . . .
C31 C 0.6574(7) 0.7466(7) 0.4979(5) 0.0579(12) Uani 1 1 d . . .
C32 C 0.7065(7) 0.8236(7) 0.4991(5) 0.0579(12) Uani 1 1 d . . .
C33 C 0.6732(7) 0.8936(7) 0.5254(5) 0.0579(12) Uani 1 1 d . . .
H33 H 0.6237 0.8886 0.5430 0.069 Uiso 1 1 calc R . .
C34 C 0.7129(7) 0.9672(7) 0.5249(4) 0.0579(12) Uani 1 1 d . . .
H34 H 0.6913 1.0118 0.5428 0.069 Uiso 1 1 calc R . .
C35 C 0.7836(7) 0.9753(6) 0.4986(4) 0.0579(12) Uani 1 1 d D . .
H35 H 0.8088 1.0267 0.4979 0.069 Uiso 1 1 calc R . .
C36 C 0.8222(7) 0.9094(6) 0.4715(4) 0.0579(12) Uani 1 1 d D . .
C37 C 0.7808(7) 0.8340(7) 0.4738(5) 0.0579(12) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.0349(3) 0.0312(3) 0.0373(3) -0.0007(3) 0.0036(3) -0.0007(3)
Si1 0.0245(15) 0.0245(15) 0.035(3) 0.000 0.000 0.000
O1 0.054(5) 0.031(4) 0.053(4) -0.003(3) 0.010(3) -0.001(4)
N1 0.033(4) 0.035(5) 0.043(4) -0.005(4) 0.009(3) -0.006(4)
C1 0.067(9) 0.035(7) 0.106(10) -0.011(6) 0.023(7) -0.026(6)
Dy2 0.0286(3) 0.0336(3) 0.0397(3) -0.0026(3) 0.0013(2) 0.0010(3)
O2 0.048(4) 0.031(4) 0.036(3) 0.005(3) 0.005(3) 0.013(3)
N2 0.031(4) 0.032(4) 0.043(5) 0.002(3) 0.005(3) -0.004(3)
C2 0.046(6) 0.040(6) 0.048(6) -0.002(5) 0.013(5) -0.005(5)
O3 0.036(4) 0.038(4) 0.037(3) -0.003(3) 0.006(3) -0.009(3)
C3 0.067(9) 0.040(7) 0.080(8) 0.001(6) 0.019(7) 0.015(6)
N3 0.063(8) 0.056(7) 0.131(10) -0.019(7) 0.027(7) -0.016(6)
O4 0.040(4) 0.057(5) 0.052(4) -0.007(3) -0.003(3) -0.004(4)
C4 0.082(8) 0.041(6) 0.093(7) -0.008(6) 0.023(7) 0.018(6)
O5 0.078(6) 0.047(5) 0.075(6) -0.009(4) -0.006(5) -0.012(5)
C5 0.069(6) 0.035(5) 0.076(6) -0.008(5) 0.018(5) 0.013(5)
O6 0.061(5) 0.050(4) 0.036(3) -0.008(3) 0.004(3) -0.007(4)
C6 0.057(6) 0.024(5) 0.059(5) -0.006(4) 0.006(5) 0.005(4)
O7 0.031(3) 0.025(3) 0.056(4) 0.002(3) 0.007(3) -0.004(3)
C7 0.051(7) 0.037(6) 0.034(5) 0.002(4) 0.006(4) 0.007(5)
O8 0.045(4) 0.038(4) 0.040(3) -0.008(3) 0.004(3) -0.004(4)
C8 0.039(6) 0.055(7) 0.047(6) -0.003(5) 0.013(5) 0.003(6)
O9 0.032(4) 0.039(4) 0.054(4) -0.012(3) 0.001(3) -0.001(3)
C9 0.032(5) 0.047(6) 0.054(6) 0.000(5) 0.007(4) -0.002(5)
O10 0.043(4) 0.035(4) 0.057(4) -0.001(3) 0.006(3) -0.001(3)
C10 0.055(7) 0.043(6) 0.046(6) -0.005(5) 0.017(5) -0.006(6)
O11 0.028(3) 0.020(3) 0.041(3) 0.000(2) 0.001(2) 0.001(3)
C11 0.050(7) 0.063(8) 0.068(7) 0.008(6) 0.025(6) -0.009(6)
C12 0.068(9) 0.063(9) 0.072(8) 0.009(7) 0.024(7) -0.015(7)
C13 0.041(7) 0.046(7) 0.077(8) 0.003(6) 0.005(6) -0.005(6)
C14 0.032(5) 0.036(6) 0.050(6) 0.002(4) 0.005(4) -0.005(5)
C15 0.030(5) 0.030(5) 0.051(6) 0.014(4) 0.012(4) 0.005(4)
C16 0.080(10) 0.060(8) 0.059(7) -0.008(6) 0.019(7) -0.006(7)
C17 0.046(6) 0.046(6) 0.052(5) -0.016(5) 0.001(4) 0.006(5)
C18 0.048(6) 0.052(6) 0.067(6) -0.017(5) -0.005(5) 0.007(5)
C19 0.061(8) 0.092(10) 0.044(6) -0.020(7) 0.001(6) 0.006(7)
C20 0.054(7) 0.066(8) 0.045(6) 0.005(6) 0.008(5) 0.004(6)
C21 0.048(6) 0.044(6) 0.032(5) -0.009(4) -0.003(4) 0.002(5)
C22 0.041(5) 0.045(5) 0.047(5) -0.014(4) 0.010(4) 0.003(5)
C23 0.041(6) 0.057(7) 0.038(6) 0.006(5) 0.008(4) 0.001(5)
C24 0.026(5) 0.050(7) 0.050(6) 0.014(5) 0.000(4) -0.010(5)
C25 0.041(6) 0.041(6) 0.059(7) 0.003(5) 0.008(5) -0.011(5)
C26 0.052(8) 0.064(8) 0.068(8) 0.021(6) 0.014(6) -0.016(6)
C27 0.061(8) 0.045(7) 0.088(9) 0.006(7) 0.007(7) -0.029(7)
C28 0.059(8) 0.048(7) 0.062(7) 0.020(5) -0.002(6) -0.013(6)
C29 0.041(6) 0.040(6) 0.038(5) 0.004(4) 0.002(4) -0.007(5)
C30 0.033(5) 0.042(6) 0.037(5) 0.003(4) 0.001(4) -0.011(4)
C31 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C32 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C33 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C34 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C35 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C36 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
C37 0.052(3) 0.042(2) 0.079(3) -0.001(2) -0.001(2) -0.008(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.510(8) . ?
Dy1 O2 2.305(6) . ?
Dy1 N2 2.565(7) . ?
Dy1 O3 2.314(6) . ?
Dy1 O6 2.207(7) . ?
Dy1 O7 2.334(6) . ?
Dy1 O7 2.413(6) 2_665 ?
Dy1 O11 2.437(6) . ?
Si1 O11 1.643(6) . ?
Si1 O11 1.643(6) 7_656 ?
Si1 O11 1.643(6) 2_665 ?
Si1 O11 1.643(6) 8_566 ?
O1 C1 1.412(12) . ?
O1 Dy2 2.517(7) 8_566 ?
O1 C2 1.377(12) . ?
N1 C8 1.286(13) . ?
N1 C9 1.459(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Dy2 O1 2.517(7) 7_656 ?
Dy2 O2 2.426(6) 7_656 ?
Dy2 O3 2.459(6) . ?
Dy2 O4 2.667(7) . ?
Dy2 O8 2.409(6) 8_566 ?
Dy2 O9 2.321(6) 8_566 ?
Dy2 O10 2.340(7) . ?
Dy2 O11 2.622(6) . ?
Dy2 O11 2.424(6) 7_656 ?
Dy2 C15 2.940(9) . ?
O2 Dy2 2.426(6) 8_566 ?
O2 C7 1.314(11) . ?
N2 C23 1.301(12) . ?
N2 C24 1.443(13) . ?
C2 C3 1.358(15) . ?
C2 C7 1.421(14) . ?
O3 C15 1.322(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(17) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C37 1.380(15) . ?
O4 C15 1.238(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(17) . ?
O5 C16 1.420(14) . ?
O5 C17 1.390(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(14) . ?
O6 C22 1.269(12) . ?
C6 C7 1.401(15) . ?
C6 C8 1.446(15) . ?
O7 Dy1 2.413(6) 2_665 ?
O7 C30 1.307(11) . ?
O8 Dy2 2.409(6) 7_656 ?
O8 C30 1.210(11) . ?
C8 H8 0.9300 . ?
O9 Dy2 2.321(6) 7_656 ?
O9 C31 1.282(13) . ?
C9 C10 1.367(14) . ?
C9 C14 1.406(14) . ?
O10 C31 1.253(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(15) . ?
O11 Dy2 2.424(6) 8_566 ?
C11 H11 0.9300 . ?
C11 C12 1.360(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(14) . ?
C14 C15 1.480(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.371(16) . ?
C17 C22 1.459(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.401(14) . ?
C21 C22 1.414(15) . ?
C21 C23 1.452(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(14) . ?
C24 C29 1.395(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.406(14) . ?
C29 C30 1.516(13) . ?
C31 C32 1.485(16) . ?
C32 C33 1.433(16) . ?
C32 C37 1.385(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.346(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.427(9) . ?
C36 C37 1.398(16) . ?
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
_geom_angle_publ_flag
N1 Dy1 N2 80.6(3) . . ?
O2 Dy1 N1 73.3(3) . . ?
O2 Dy1 N2 145.5(2) . . ?
O2 Dy1 O3 107.2(2) . . ?
O2 Dy1 O7 92.8(2) . 2_665 ?
O2 Dy1 O7 146.8(2) . . ?
O2 Dy1 O11 71.9(2) . . ?
O3 Dy1 N1 71.7(2) . . ?
O3 Dy1 N2 85.0(2) . . ?
O3 Dy1 O7 133.1(2) . 2_665 ?
O3 Dy1 O7 76.0(2) . . ?
O3 Dy1 O11 72.6(2) . . ?
O6 Dy1 N1 82.4(3) . . ?
O6 Dy1 O2 81.9(2) . . ?
O6 Dy1 N2 72.4(3) . . ?
O6 Dy1 O3 148.1(2) . . ?
O6 Dy1 O7 113.3(3) . . ?
O6 Dy1 O7 75.0(2) . 2_665 ?
O6 Dy1 O11 138.1(2) . . ?
O7 Dy1 N1 154.9(2) 2_665 . ?
O7 Dy1 N1 135.7(2) . . ?
O7 Dy1 N2 102.2(2) 2_665 . ?
O7 Dy1 N2 66.9(2) . . ?
O7 Dy1 O7 65.3(2) . 2_665 ?
O7 Dy1 O11 74.3(2) 2_665 . ?
O7 Dy1 O11 78.0(2) . . ?
O11 Dy1 N1 118.7(2) . . ?
O11 Dy1 N2 142.0(2) . . ?
O11 Si1 O11 104.44(18) 2_665 7_656 ?
O11 Si1 O11 120.1(4) 8_566 7_656 ?
O11 Si1 O11 104.44(18) . 7_656 ?
O11 Si1 O11 104.44(18) 2_665 8_566 ?
O11 Si1 O11 120.1(4) 2_665 . ?
O11 Si1 O11 104.44(18) 8_566 . ?
C1 O1 Dy2 125.8(6) . 8_566 ?
C2 O1 C1 116.8(8) . . ?
C2 O1 Dy2 116.2(6) . 8_566 ?
C8 N1 Dy1 129.0(7) . . ?
C8 N1 C9 114.3(8) . . ?
C9 N1 Dy1 116.7(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 Dy2 O4 64.5(2) 7_656 . ?
O1 Dy2 O11 154.9(2) 7_656 . ?
O1 Dy2 C15 88.4(3) 7_656 . ?
O2 Dy2 O1 62.7(2) 7_656 7_656 ?
O2 Dy2 O3 149.1(2) 7_656 . ?
O2 Dy2 O4 113.0(2) 7_656 . ?
O2 Dy2 O11 129.38(19) 7_656 . ?
O2 Dy2 C15 135.1(2) 7_656 . ?
O3 Dy2 O1 114.9(2) . 7_656 ?
O3 Dy2 O4 51.0(2) . . ?
O3 Dy2 O11 67.17(19) . . ?
O3 Dy2 C15 26.5(2) . . ?
O4 Dy2 C15 24.9(2) . . ?
O8 Dy2 O1 71.8(2) 8_566 7_656 ?
O8 Dy2 O2 71.6(2) 8_566 7_656 ?
O8 Dy2 O3 138.9(2) 8_566 . ?
O8 Dy2 O4 124.4(2) 8_566 . ?
O8 Dy2 O11 87.4(2) 8_566 7_656 ?
O8 Dy2 O11 90.6(2) 8_566 . ?
O8 Dy2 C15 133.8(2) 8_566 . ?
O9 Dy2 O1 82.4(2) 8_566 7_656 ?
O9 Dy2 O2 134.8(2) 8_566 7_656 ?
O9 Dy2 O3 70.3(2) 8_566 . ?
O9 Dy2 O4 71.0(2) 8_566 . ?
O9 Dy2 O8 70.7(2) 8_566 8_566 ?
O9 Dy2 O10 139.7(2) 8_566 . ?
O9 Dy2 O11 131.0(2) 8_566 7_656 ?
O9 Dy2 O11 74.8(2) 8_566 . ?
O9 Dy2 C15 65.5(3) 8_566 . ?
O10 Dy2 O1 89.0(2) . 7_656 ?
O10 Dy2 O2 71.1(2) . 7_656 ?
O10 Dy2 O3 78.1(2) . . ?
O10 Dy2 O4 69.8(2) . . ?
O10 Dy2 O8 142.6(2) . 8_566 ?
O10 Dy2 O11 115.2(2) . . ?
O10 Dy2 O11 82.4(2) . 7_656 ?
O10 Dy2 C15 75.0(2) . . ?
O11 Dy2 O1 132.3(2) 7_656 7_656 ?
O11 Dy2 O2 70.2(2) 7_656 7_656 ?
O11 Dy2 O3 109.0(2) 7_656 . ?
O11 Dy2 O4 148.0(2) 7_656 . ?
O11 Dy2 O4 116.04(19) . . ?
O11 Dy2 O11 61.8(3) 7_656 . ?
O11 Dy2 C15 91.5(2) . . ?
O11 Dy2 C15 133.0(2) 7_656 . ?
Dy1 O2 Dy2 106.6(2) . 8_566 ?
C7 O2 Dy1 134.0(6) . . ?
C7 O2 Dy2 119.3(6) . 8_566 ?
C23 N2 Dy1 127.6(7) . . ?
C23 N2 C24 114.1(8) . . ?
C24 N2 Dy1 118.2(6) . . ?
O1 C2 C7 112.7(9) . . ?
C3 C2 O1 124.8(10) . . ?
C3 C2 C7 122.5(10) . . ?
Dy1 O3 Dy2 114.7(2) . . ?
C15 O3 Dy1 136.7(6) . . ?
C15 O3 Dy2 97.5(5) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(11) . . ?
C4 C3 H3 120.7 . . ?
H3A N3 H3B 120.0 . . ?
C37 N3 H3A 120.0 . . ?
C37 N3 H3B 120.0 . . ?
C15 O4 Dy2 90.0(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(11) . . ?
C5 C4 H4 119.7 . . ?
C17 O5 C16 119.0(9) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(11) . . ?
C6 C5 H5 119.4 . . ?
C22 O6 Dy1 145.9(7) . . ?
C5 C6 C8 116.5(10) . . ?
C7 C6 C5 119.2(10) . . ?
C7 C6 C8 124.3(9) . . ?
Dy1 O7 Dy1 114.5(2) . 2_665 ?
C30 O7 Dy1 116.3(6) . 2_665 ?
C30 O7 Dy1 129.2(6) . . ?
O2 C7 C2 118.1(9) . . ?
O2 C7 C6 124.2(9) . . ?
C6 C7 C2 117.7(9) . . ?
C30 O8 Dy2 136.2(6) . 7_656 ?
N1 C8 C6 126.8(10) . . ?
N1 C8 H8 116.6 . . ?
C6 C8 H8 116.6 . . ?
C31 O9 Dy2 136.8(7) . 7_656 ?
C10 C9 N1 119.6(9) . . ?
C10 C9 C14 121.7(10) . . ?
C14 C9 N1 118.7(8) . . ?
C31 O10 Dy2 138.5(7) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(10) . . ?
C11 C10 H10 120.9 . . ?
Dy1 O11 Dy2 105.2(2) . . ?
Si1 O11 Dy1 133.2(3) . . ?
Si1 O11 Dy2 100.5(3) . 8_566 ?
Si1 O11 Dy2 93.0(2) . . ?
Dy2 O11 Dy1 102.6(2) 8_566 . ?
Dy2 O11 Dy2 125.8(2) 8_566 . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(10) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(11) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(11) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C15 122.6(9) . . ?
C13 C14 C9 118.4(9) . . ?
C13 C14 C15 119.0(9) . . ?
O3 C15 Dy2 56.0(4) . . ?
O3 C15 C14 118.0(9) . . ?
O4 C15 Dy2 65.1(5) . . ?
O4 C15 O3 119.9(8) . . ?
O4 C15 C14 122.1(9) . . ?
C14 C15 Dy2 168.4(7) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C22 123.1(9) . . ?
C18 C17 O5 116.0(10) . . ?
C18 C17 C22 120.8(10) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(11) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(11) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 120.7(10) . . ?
C20 C21 C23 116.0(10) . . ?
C22 C21 C23 123.1(8) . . ?
O6 C22 C17 121.2(10) . . ?
O6 C22 C21 122.8(9) . . ?
C21 C22 C17 115.6(9) . . ?
N2 C23 C21 127.9(10) . . ?
N2 C23 H23 116.0 . . ?
C21 C23 H23 116.0 . . ?
C25 C24 N2 118.9(10) . . ?
C29 C24 N2 123.2(8) . . ?
C29 C24 C25 117.8(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(11) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(10) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(11) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(12) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.5(9) . . ?
C24 C29 C30 124.8(9) . . ?
C28 C29 C30 114.6(9) . . ?
O7 C30 C29 116.7(9) . . ?
O8 C30 O7 122.2(9) . . ?
O8 C30 C29 121.1(9) . . ?
O9 C31 C32 116.3(10) . . ?
O10 C31 O9 123.7(10) . . ?
O10 C31 C32 120.0(11) . . ?
C33 C32 C31 118.4(10) . . ?
C37 C32 C31 124.1(11) . . ?
C37 C32 C33 117.4(10) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(11) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(11) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 118.2 . . ?
C34 C35 C36 123.7(11) . . ?
C36 C35 H35 118.2 . . ?
C37 C36 C35 115.2(11) . . ?
N3 C37 C32 122.3(11) . . ?
N3 C37 C36 114.7(11) . . ?
C32 C37 C36 123.0(11) . . ?