#------------------------------------------------------------------------------
#$Date: 2015-09-05 20:48:15 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154503 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/62/4086234.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_4086234
loop_
_publ_author_name
'Corbey, Jordan F.'
'Woen, David H.'
'Palumbo, Chad T.'
'Fieser, Megan E.'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Ligand Effects in the Synthesis of Ln2+Complexes by Reduction of
 Tris(cyclopentadienyl) Precursors Including C--H Bond Activation of an
 Indenyl Anion
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3909
_journal_paper_doi               10.1021/acs.organomet.5b00500
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C114 H160 Dy2 K2 N4 O18'
_chemical_formula_weight         2277.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/6
_cell_angle_alpha                108.975(2)
_cell_angle_beta                 92.819(2)
_cell_angle_gamma                101.386(2)
_cell_formula_units_Z            1
_cell_length_a                   13.807(3)
_cell_length_b                   13.959(3)
_cell_length_c                   15.063(3)
_cell_measurement_reflns_used    3646
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.22
_cell_volume                     2671.1(10)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.1-1, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27101
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/4'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_refine_diff_density_max         2.997
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1127P)²+3.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7325
_reflns_number_total             10946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00500_si_006.cif
_cod_data_source_block           jfc57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2671.2(10)
_cod_database_code               4086234
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.09198(3) 0.16851(3) 0.13379(3) 0.03310(15) Uani 1 1 d . .
C1 C -0.1072(6) -0.1025(6) 0.0498(5) 0.0316(18) Uani 1 1 d . .
H1A H -0.0482 -0.0998 0.0866 0.038 Uiso 1 1 calc R U
C2 C -0.1838(6) -0.1902(7) 0.0087(6) 0.043(2) Uani 1 1 d . .
H2A H -0.1873 -0.2556 0.0166 0.051 Uiso 1 1 calc R U
C3 C -0.2547(6) -0.1675(7) -0.0459(6) 0.043(2) Uani 1 1 d . .
H3A H -0.3117 -0.2153 -0.0850 0.051 Uiso 1 1 calc R U
C4 C -0.2257(6) -0.0594(7) -0.0323(5) 0.036(2) Uani 1 1 d . .
C5 C -0.2743(6) 0.0082(8) -0.0614(6) 0.045(2) Uani 1 1 d . .
H5A H -0.3372 -0.0172 -0.0991 0.054 Uiso 1 1 calc R U
C6 C -0.2271(7) 0.1115(8) -0.0330(6) 0.044(2) Uani 1 1 d . .
H6A H -0.2587 0.1583 -0.0508 0.053 Uiso 1 1 calc R U
C7 C -0.1334(6) 0.1498(7) 0.0214(6) 0.0367(19) Uani 1 1 d . .
H7A H -0.1040 0.2216 0.0366 0.044 Uiso 1 1 calc R U
C8 C -0.0803(5) 0.0915(6) 0.0548(5) 0.0309(18) Uani 1 1 d . .
C9 C -0.1310(5) -0.0168(6) 0.0280(5) 0.0292(17) Uani 1 1 d . .
C10 C 0.0198(8) 0.3438(6) 0.1989(7) 0.045(2) Uani 1 1 d . .
H10A H -0.0523 0.3445 0.2013 0.054 Uiso 1 1 calc R U
C11 C 0.0813(7) 0.3383(6) 0.2695(7) 0.046(2) Uani 1 1 d . .
H11A H 0.0591 0.3381 0.3317 0.055 Uiso 1 1 calc R U
C12 C 0.1790(7) 0.3619(7) 0.2569(6) 0.044(2) Uani 1 1 d . .
H12A H 0.2367 0.3785 0.3065 0.053 Uiso 1 1 calc R U
C13 C 0.1813(7) 0.3931(7) 0.1760(6) 0.041(2) Uani 1 1 d . .
C14 C 0.2607(8) 0.4370(8) 0.1355(7) 0.053(3) Uani 1 1 d . .
H14A H 0.3279 0.4439 0.1586 0.064 Uiso 1 1 calc R U
C15 C 0.2381(10) 0.4695(9) 0.0617(9) 0.074(4) Uani 1 1 d . .
H15A H 0.2910 0.5033 0.0369 0.089 Uiso 1 1 calc R U
C16 C 0.1393(10) 0.4546(10) 0.0209(9) 0.075(4) Uani 1 1 d . .
H16A H 0.1267 0.4746 -0.0323 0.090 Uiso 1 1 calc R U
C17 C 0.0600(9) 0.4099(9) 0.0605(8) 0.067(3) Uani 1 1 d . .
H17A H -0.0067 0.4005 0.0345 0.080 Uiso 1 1 calc R U
C18 C 0.0794(7) 0.3793(7) 0.1379(7) 0.044(2) Uani 1 1 d . .
C19 C 0.1895(6) 0.1075(7) 0.2659(6) 0.037(2) Uani 1 1 d . .
H19A H 0.2587 0.0962 0.2625 0.045 Uiso 1 1 calc R U
C20 C 0.1045(6) 0.0313(7) 0.2126(6) 0.038(2) Uani 1 1 d . .
H20A H 0.1081 -0.0414 0.1752 0.045 Uiso 1 1 calc R U
C21 C 0.0199(6) 0.0545(7) 0.2566(6) 0.0348(19) Uani 1 1 d . .
H21A H -0.0460 0.0042 0.2435 0.042 Uiso 1 1 calc R U
C22 C 0.0530(6) 0.1385(6) 0.3415(5) 0.0307(17) Uani 1 1 d . .
C23 C 0.0031(6) 0.1918(6) 0.4145(6) 0.0342(19) Uani 1 1 d . .
H23A H -0.0673 0.1718 0.4105 0.041 Uiso 1 1 calc R U
C24 C 0.0560(6) 0.2731(7) 0.4919(6) 0.041(2) Uani 1 1 d . .
H24A H 0.0221 0.3084 0.5413 0.049 Uiso 1 1 calc R U
C25 C 0.1604(7) 0.3036(7) 0.4977(7) 0.047(2) Uani 1 1 d . .
H25A H 0.1961 0.3586 0.5519 0.056 Uiso 1 1 calc R U
C26 C 0.2119(6) 0.2554(7) 0.4262(6) 0.041(2) Uani 1 1 d . .
H26A H 0.2820 0.2789 0.4302 0.050 Uiso 1 1 calc R U
C27 C 0.1597(6) 0.1709(7) 0.3473(6) 0.0328(18) Uani 1 1 d . .
K1 K 0.70771(12) 0.15873(13) 0.45691(12) 0.0296(4) Uani 1 1 d . .
O1 O 0.5586(4) 0.1871(5) 0.5800(4) 0.0396(14) Uani 1 1 d . .
O2 O 0.5027(4) 0.0992(5) 0.3825(4) 0.0380(14) Uani 1 1 d . .
O3 O 0.8003(4) 0.0275(4) 0.5244(4) 0.0361(13) Uani 1 1 d . .
O4 O 0.7728(4) -0.0091(4) 0.3312(4) 0.0360(13) Uani 1 1 d . .
O5 O 0.8395(4) 0.3494(4) 0.5570(4) 0.0399(14) Uani 1 1 d . .
O6 O 0.7633(4) 0.3062(5) 0.3674(4) 0.0432(15) Uani 1 1 d . .
N1 N 0.7609(5) 0.2184(5) 0.6667(5) 0.0384(17) Uani 1 1 d . .
N2 N 0.6521(5) 0.0967(6) 0.2478(5) 0.0416(18) Uani 1 1 d . .
C28 C 0.6753(7) 0.2433(7) 0.7172(6) 0.046(2) Uani 1 1 d . .
H28A H 0.6731 0.3161 0.7254 0.056 Uiso 1 1 calc R U
H28B H 0.6860 0.2387 0.7810 0.056 Uiso 1 1 calc R U
C29 C 0.5784(7) 0.1757(7) 0.6699(6) 0.046(2) Uani 1 1 d . .
H29A H 0.5791 0.1024 0.6608 0.056 Uiso 1 1 calc R U
H29B H 0.5254 0.1950 0.7095 0.056 Uiso 1 1 calc R U
C30 C 0.4578(6) 0.1360(8) 0.5380(7) 0.047(2) Uani 1 1 d . .
H30A H 0.4106 0.1655 0.5805 0.056 Uiso 1 1 calc R U
H30B H 0.4464 0.0608 0.5283 0.056 Uiso 1 1 calc R U
C31 C 0.4407(6) 0.1511(7) 0.4456(6) 0.042(2) Uani 1 1 d . .
H31A H 0.3699 0.1222 0.4188 0.051 Uiso 1 1 calc R U
H31B H 0.4568 0.2262 0.4546 0.051 Uiso 1 1 calc R U
C32 C 0.4801(6) 0.1006(8) 0.2904(6) 0.049(2) Uani 1 1 d . .
H32A H 0.4905 0.1735 0.2921 0.059 Uiso 1 1 calc R U
H32B H 0.4093 0.0662 0.2671 0.059 Uiso 1 1 calc R U
C33 C 0.5455(7) 0.0453(9) 0.2247(6) 0.049(2) Uani 1 1 d . .
H33A H 0.5368 -0.0262 0.2263 0.059 Uiso 1 1 calc R U
H33B H 0.5232 0.0398 0.1594 0.059 Uiso 1 1 calc R U
C34 C 0.7888(8) 0.1277(8) 0.6844(6) 0.050(2) Uani 1 1 d . .
H34A H 0.7273 0.0757 0.6810 0.059 Uiso 1 1 calc R U
H34B H 0.8238 0.1513 0.7493 0.059 Uiso 1 1 calc R U
C35 C 0.8547(7) 0.0759(8) 0.6154(6) 0.048(2) Uani 1 1 d . .
H35A H 0.9135 0.1284 0.6134 0.058 Uiso 1 1 calc R U
H35B H 0.8783 0.0233 0.6365 0.058 Uiso 1 1 calc R U
C36 C 0.8589(6) -0.0301(6) 0.4616(6) 0.0347(19) Uani 1 1 d . .
H36A H 0.8785 -0.0818 0.4866 0.042 Uiso 1 1 calc R U
H36B H 0.9202 0.0175 0.4567 0.042 Uiso 1 1 calc R U
C37 C 0.8005(6) -0.0839(7) 0.3668(6) 0.040(2) Uani 1 1 d . .
H37A H 0.8410 -0.1242 0.3232 0.048 Uiso 1 1 calc R U
H37B H 0.7401 -0.1329 0.3715 0.048 Uiso 1 1 calc R U
C38 C 0.7231(6) -0.0564(7) 0.2383(6) 0.045(2) Uani 1 1 d . .
H38A H 0.6567 -0.0987 0.2391 0.054 Uiso 1 1 calc R U
H38B H 0.7617 -0.1030 0.1986 0.054 Uiso 1 1 calc R U
C39 C 0.7120(7) 0.0257(8) 0.1985(6) 0.046(2) Uani 1 1 d . .
H39A H 0.7792 0.0670 0.1987 0.055 Uiso 1 1 calc R U
H39B H 0.6818 -0.0083 0.1318 0.055 Uiso 1 1 calc R U
C40 C 0.8453(7) 0.3080(7) 0.6982(7) 0.045(2) Uani 1 1 d . .
H40A H 0.9070 0.2842 0.6813 0.053 Uiso 1 1 calc R U
H40B H 0.8517 0.3394 0.7680 0.053 Uiso 1 1 calc R U
C41 C 0.8354(7) 0.3881(7) 0.6564(7) 0.048(2) Uani 1 1 d . .
H41A H 0.7712 0.4084 0.6686 0.057 Uiso 1 1 calc R U
H41B H 0.8898 0.4506 0.6862 0.057 Uiso 1 1 calc R U
C42 C 0.8389(8) 0.4293(7) 0.5156(7) 0.052(2) Uani 1 1 d . .
H42A H 0.8949 0.4896 0.5472 0.062 Uiso 1 1 calc R U
H42B H 0.7760 0.4533 0.5241 0.062 Uiso 1 1 calc R U
C43 C 0.8484(7) 0.3859(7) 0.4129(7) 0.050(2) Uani 1 1 d . .
H43A H 0.8544 0.4415 0.3848 0.060 Uiso 1 1 calc R U
H43B H 0.9090 0.3577 0.4043 0.060 Uiso 1 1 calc R U
C44 C 0.7680(7) 0.2668(8) 0.2703(7) 0.054(3) Uani 1 1 d . .
H44A H 0.8238 0.2312 0.2581 0.065 Uiso 1 1 calc R U
H44B H 0.7800 0.3245 0.2447 0.065 Uiso 1 1 calc R U
C45 C 0.6710(7) 0.1909(8) 0.2216(7) 0.051(2) Uani 1 1 d . .
H45A H 0.6155 0.2264 0.2376 0.061 Uiso 1 1 calc R U
H45B H 0.6719 0.1702 0.1523 0.061 Uiso 1 1 calc R U
O7 O -0.5147(11) -0.2190(12) 0.1080(10) 0.150 Uiso 1 1 d . U
C46 C -0.5226(17) -0.1953(17) 0.0218(15) 0.150 Uiso 1 1 d . U
H46A H -0.4583 -0.1547 0.0137 0.180 Uiso 1 1 calc R U
H46B H -0.5744 -0.1554 0.0217 0.180 Uiso 1 1 calc R U
C47 C -0.5504(17) -0.2987(17) -0.0538(15) 0.150 Uiso 1 1 d . U
H47A H -0.5240 -0.2953 -0.1128 0.180 Uiso 1 1 calc R U
H47B H -0.6237 -0.3233 -0.0668 0.180 Uiso 1 1 calc R U
C48 C -0.5049(17) -0.3710(17) -0.0172(15) 0.150 Uiso 1 1 d . U
H48A H -0.5503 -0.4405 -0.0352 0.180 Uiso 1 1 calc R U
H48B H -0.4405 -0.3786 -0.0414 0.180 Uiso 1 1 calc R U
C49 C -0.4913(17) -0.3175(17) 0.0859(15) 0.150 Uiso 1 1 d . U
H49A H -0.5349 -0.3601 0.1159 0.180 Uiso 1 1 calc R U
H49B H -0.4214 -0.3089 0.1113 0.180 Uiso 1 1 calc R U
O8 O 0.2154(11) 0.4857(11) 0.7478(10) 0.150 Uiso 1 1 d . U
C50 C 0.1135(16) 0.4436(16) 0.7665(15) 0.150 Uiso 1 1 d . U
H50A H 0.0622 0.4371 0.7154 0.180 Uiso 1 1 calc R U
H50B H 0.0975 0.4872 0.8279 0.180 Uiso 1 1 calc R U
C51 C 0.1241(16) 0.3341(17) 0.7683(16) 0.150 Uiso 1 1 d . U
H51A H 0.0997 0.2791 0.7061 0.180 Uiso 1 1 calc R U
H51B H 0.0875 0.3153 0.8174 0.180 Uiso 1 1 calc R U
C52 C 0.2378(16) 0.3509(17) 0.7924(16) 0.150 Uiso 1 1 d . U
H52A H 0.2532 0.3319 0.8485 0.180 Uiso 1 1 calc R U
H52B H 0.2670 0.3092 0.7384 0.180 Uiso 1 1 calc R U
C53 C 0.2751(17) 0.4625(17) 0.8120(16) 0.150 Uiso 1 1 d . U
H53A H 0.2683 0.5030 0.8779 0.180 Uiso 1 1 calc R U
H53B H 0.3459 0.4778 0.8018 0.180 Uiso 1 1 calc R U
O9 O 0.5240(12) 0.3827(11) 0.3386(10) 0.150 Uiso 1 1 d . U
C54 C 0.6005(17) 0.4648(17) 0.3947(16) 0.150 Uiso 1 1 d . U
H54A H 0.6645 0.4616 0.3682 0.180 Uiso 1 1 calc R U
H54B H 0.6086 0.4642 0.4602 0.180 Uiso 1 1 calc R U
C55 C 0.5645(16) 0.5629(17) 0.3917(15) 0.150 Uiso 1 1 d . U
H55A H 0.5477 0.6016 0.4545 0.180 Uiso 1 1 calc R U
H55B H 0.6172 0.6096 0.3734 0.180 Uiso 1 1 calc R U
C56 C 0.4764(16) 0.5254(17) 0.3215(15) 0.150 Uiso 1 1 d . U
H56A H 0.4930 0.5352 0.2614 0.180 Uiso 1 1 calc R U
H56B H 0.4236 0.5625 0.3448 0.180 Uiso 1 1 calc R U
C57 C 0.4442(17) 0.4128(17) 0.3084(16) 0.150 Uiso 1 1 d . U
H57A H 0.3886 0.4014 0.3456 0.180 Uiso 1 1 calc R U
H57B H 0.4213 0.3719 0.2408 0.180 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cnt1 Dy1 Cnt2 117.8 . .
C8 Dy1 C20 97.2(3) . .
C8 Dy1 C2 100.6(3) . 2
C20 Dy1 C2 125.7(3) . 2
C8 Dy1 C11 105.1(3) . .
C20 Dy1 C11 106.5(3) . .
C2 Dy1 C11 117.2(3) 2 .
C8 Dy1 C1 74.4(2) . 2
C20 Dy1 C1 113.4(3) . 2
C2 Dy1 C1 30.6(3) 2 2
C11 Dy1 C1 139.8(3) . 2
C8 Dy1 C3 125.0(3) . 2
C20 Dy1 C3 100.4(3) . 2
C2 Dy1 C3 30.7(3) 2 2
C11 Dy1 C3 118.6(3) . 2
C1 Dy1 C3 50.7(3) 2 2
C8 Dy1 C12 131.6(3) . .
C20 Dy1 C12 109.7(3) . .
C2 Dy1 C12 95.4(3) 2 .
C11 Dy1 C12 29.5(3) . .
C1 Dy1 C12 124.9(3) 2 .
C3 Dy1 C12 89.6(3) 2 .
C8 Dy1 C10 82.7(3) . .
C20 Dy1 C10 129.0(3) . .
C2 Dy1 C10 104.1(3) 2 .
C11 Dy1 C10 29.4(3) . .
C1 Dy1 C10 115.5(3) 2 .
C3 Dy1 C10 121.3(3) 2 .
C12 Dy1 C10 49.0(3) . .
C8 Dy1 C19 126.4(3) . .
C20 Dy1 C19 30.3(3) . .
C2 Dy1 C19 118.3(3) 2 .
C11 Dy1 C19 89.2(3) . .
C1 Dy1 C19 124.3(2) 2 .
C3 Dy1 C19 87.7(3) 2 .
C12 Dy1 C19 82.3(3) . .
C10 Dy1 C19 118.0(3) . .
C8 Dy1 C9 81.0(2) . 2
C20 Dy1 C9 83.5(2) . 2
C2 Dy1 C9 50.0(3) 2 2
C11 Dy1 C9 167.1(3) . 2
C1 Dy1 C9 30.1(2) 2 2
C3 Dy1 C9 50.3(2) 2 2
C12 Dy1 C9 139.8(2) . 2
C10 Dy1 C9 145.3(3) . 2
C19 Dy1 C9 96.3(2) . 2
C8 Dy1 C4 110.6(2) . 2
C20 Dy1 C4 76.4(3) . 2
C2 Dy1 C4 49.3(3) 2 2
C11 Dy1 C4 143.5(3) . 2
C1 Dy1 C4 49.4(2) 2 2
C3 Dy1 C4 30.0(3) 2 2
C12 Dy1 C4 114.4(3) . 2
C10 Dy1 C4 151.0(3) . 2
C19 Dy1 C4 75.7(2) . 2
C9 Dy1 C4 29.9(2) 2 2
C8 Dy1 C21 81.1(2) . .
C20 Dy1 C21 29.1(2) . .
C2 Dy1 C21 153.1(3) 2 .
C11 Dy1 C21 87.6(3) . .
C1 Dy1 C21 130.6(2) 2 .
C3 Dy1 C21 129.4(3) 2 .
C12 Dy1 C21 103.4(3) . .
C10 Dy1 C21 102.8(2) . .
C19 Dy1 C21 47.5(2) . .
C9 Dy1 C21 104.7(2) 2 .
C4 Dy1 C21 104.7(2) 2 .
C8 Dy1 C18 92.5(3) . .
C20 Dy1 C18 153.2(3) . .
C2 Dy1 C18 76.3(3) 2 .
C11 Dy1 C18 46.7(3) . .
C1 Dy1 C18 93.2(2) 2 .
C3 Dy1 C18 94.2(3) 2 .
C12 Dy1 C18 47.7(3) . .
C10 Dy1 C18 28.2(2) . .
C19 Dy1 C18 129.9(3) . .
C9 Dy1 C18 122.7(2) 2 .
C4 Dy1 C18 123.0(3) 2 .
C21 Dy1 C18 130.6(2) . .
C8 Dy1 C13 120.6(3) . .
C20 Dy1 C13 136.3(3) . .
C2 Dy1 C13 71.2(3) 2 .
C11 Dy1 C13 46.4(3) . .
C1 Dy1 C13 98.2(2) 2 .
C3 Dy1 C13 76.4(3) 2 .
C12 Dy1 C13 28.4(3) . .
C10 Dy1 C13 46.8(3) . .
C19 Dy1 C13 106.7(3) . .
C9 Dy1 C13 120.8(2) 2 .
C4 Dy1 C13 106.2(2) 2 .
C21 Dy1 C13 131.1(2) . .
C18 Dy1 C13 28.2(3) . .
C8 Dy1 C27 121.9(2) . .
C20 Dy1 C27 43.6(2) . .
C2 Dy1 C27 135.7(2) 2 .
C11 Dy1 C27 66.0(3) . .
C1 Dy1 C27 149.0(2) 2 .
C3 Dy1 C27 106.1(2) 2 .
C12 Dy1 C27 66.6(3) . .
C10 Dy1 C27 93.8(3) . .
C19 Dy1 C27 24.8(2) . .
C9 Dy1 C27 120.8(2) 2 .
C4 Dy1 C27 99.8(2) 2 .
C21 Dy1 C27 43.0(2) . .
C18 Dy1 C27 110.8(2) . .
C13 Dy1 C27 94.6(2) . .
C8 Dy1 C22 97.2(2) . .
C20 Dy1 C22 42.8(2) . .
C2 Dy1 C22 160.4(3) 2 .
C11 Dy1 C22 65.2(3) . .
C1 Dy1 C22 154.6(2) 2 .
C3 Dy1 C22 129.8(2) 2 .
C12 Dy1 C22 78.7(2) . .
C10 Dy1 C22 86.4(2) . .
C19 Dy1 C22 42.7(2) . .
C9 Dy1 C22 126.0(2) 2 .
C4 Dy1 C22 116.0(2) 2 .
C21 Dy1 C22 24.7(2) . .
C18 Dy1 C22 111.3(2) . .
C13 Dy1 C22 106.5(2) . .
C27 Dy1 C22 25.08(19) . .
C2 C1 C9 109.4(8) . .
C2 C1 Dy1 73.4(5) . 2
C9 C1 Dy1 81.5(4) . 2
C1 C2 C3 109.5(8) . .
C1 C2 Dy1 76.0(5) . 2
C3 C2 Dy1 76.5(5) . 2
C2 C3 C4 107.4(8) . .
C2 C3 Dy1 72.8(5) . 2
C4 C3 Dy1 81.1(4) . 2
C5 C4 C3 132.1(8) . .
C5 C4 C9 119.4(8) . .
C3 C4 C9 108.4(8) . .
C5 C4 Dy1 125.2(5) . 2
C3 C4 Dy1 69.0(4) . 2
C9 C4 Dy1 75.0(4) . 2
C6 C5 C4 117.7(8) . .
C5 C6 C7 121.8(8) . .
C8 C7 C6 125.4(8) . .
C7 C8 C9 113.3(7) . .
C7 C8 Dy1 120.4(6) . .
C9 C8 Dy1 125.9(5) . .
C1 C9 C8 132.5(7) . .
C1 C9 C4 105.1(7) . .
C8 C9 C4 122.4(7) . .
C1 C9 Dy1 68.4(4) . 2
C8 C9 Dy1 121.4(5) . 2
C4 C9 Dy1 75.1(4) . 2
C11 C10 C18 107.9(9) . .
C11 C10 Dy1 70.7(5) . .
C18 C10 Dy1 85.3(5) . .
C10 C11 C12 112.3(9) . .
C10 C11 Dy1 79.9(6) . .
C12 C11 Dy1 79.7(6) . .
C11 C12 C13 106.1(9) . .
C11 C12 Dy1 70.8(5) . .
C13 C12 Dy1 85.7(5) . .
C12 C13 C14 132.0(9) . .
C12 C13 C18 107.4(8) . .
C14 C13 C18 120.4(9) . .
C12 C13 Dy1 65.9(5) . .
C14 C13 Dy1 127.5(6) . .
C18 C13 Dy1 75.4(5) . .
C15 C14 C13 118.2(10) . .
C14 C15 C16 122.9(11) . .
C17 C16 C15 119.0(12) . .
C18 C17 C16 120.0(11) . .
C17 C18 C10 134.2(10) . .
C17 C18 C13 119.4(9) . .
C10 C18 C13 106.1(8) . .
C17 C18 Dy1 127.1(7) . .
C10 C18 Dy1 66.5(5) . .
C13 C18 Dy1 76.4(5) . .
C27 C19 C20 108.1(7) . .
C27 C19 Dy1 98.2(5) . .
C20 C19 Dy1 66.9(5) . .
C21 C20 C19 108.3(8) . .
C21 C20 Dy1 87.9(5) . .
C19 C20 Dy1 82.8(5) . .
C22 C21 C20 107.8(7) . .
C22 C21 Dy1 95.6(5) . .
C20 C21 Dy1 63.0(5) . .
C21 C22 C23 132.8(8) . .
C21 C22 C27 107.7(7) . .
C23 C22 C27 119.4(8) . .
C21 C22 Dy1 59.7(4) . .
C23 C22 Dy1 130.3(5) . .
C27 C22 Dy1 75.5(4) . .
C24 C23 C22 120.3(8) . .
C23 C24 C25 120.0(8) . .
C26 C25 C24 121.5(9) . .
C25 C26 C27 119.4(8) . .
C19 C27 C26 133.0(7) . .
C19 C27 C22 107.7(7) . .
C26 C27 C22 119.3(7) . .
C19 C27 Dy1 57.0(4) . .
C26 C27 Dy1 128.6(6) . .
C22 C27 Dy1 79.5(4) . .
O5 K1 O6 60.26(18) . .
O5 K1 O4 121.91(17) . .
O6 K1 O4 98.79(17) . .
O5 K1 O3 98.65(17) . .
O6 K1 O3 137.04(18) . .
O4 K1 O3 58.80(16) . .
O5 K1 O1 95.53(17) . .
O6 K1 O1 118.09(18) . .
O4 K1 O1 137.65(17) . .
O3 K1 O1 99.71(17) . .
O5 K1 O2 134.27(18) . .
O6 K1 O2 96.13(18) . .
O4 K1 O2 98.69(17) . .
O3 K1 O2 121.61(18) . .
O1 K1 O2 59.58(17) . .
O5 K1 N2 120.33(19) . .
O6 K1 N2 60.8(2) . .
O4 K1 N2 60.02(19) . .
O3 K1 N2 118.18(19) . .
O1 K1 N2 119.70(19) . .
O2 K1 N2 60.79(17) . .
O5 K1 N1 60.51(19) . .
O6 K1 N1 120.0(2) . .
O4 K1 N1 119.87(19) . .
O3 K1 N1 61.58(17) . .
O1 K1 N1 59.71(19) . .
O2 K1 N1 118.53(18) . .
N2 K1 N1 179.1(2) . .
C29 O1 C30 111.2(7) . .
C29 O1 K1 116.8(5) . .
C30 O1 K1 116.2(5) . .
C32 O2 C31 110.7(6) . .
C32 O2 K1 116.6(5) . .
C31 O2 K1 113.6(5) . .
C35 O3 C36 109.6(6) . .
C35 O3 K1 114.9(5) . .
C36 O3 K1 115.8(4) . .
C38 O4 C37 111.3(7) . .
C38 O4 K1 118.5(5) . .
C37 O4 K1 118.4(4) . .
C41 O5 C42 111.4(7) . .
C41 O5 K1 115.8(5) . .
C42 O5 K1 114.2(5) . .
C44 O6 C43 110.5(7) . .
C44 O6 K1 116.4(5) . .
C43 O6 K1 115.4(5) . .
C40 N1 C28 110.3(7) . .
C40 N1 C34 110.1(7) . .
C28 N1 C34 109.4(7) . .
C40 N1 K1 108.8(5) . .
C28 N1 K1 110.6(5) . .
C34 N1 K1 107.5(5) . .
C39 N2 C45 110.2(7) . .
C39 N2 C33 110.2(7) . .
C45 N2 C33 109.9(7) . .
C39 N2 K1 109.1(5) . .
C45 N2 K1 108.7(5) . .
C33 N2 K1 108.7(5) . .
N1 C28 C29 114.7(7) . .
O1 C29 C28 109.2(7) . .
O1 C30 C31 109.1(7) . .
O2 C31 C30 108.8(7) . .
O2 C32 C33 110.0(7) . .
N2 C33 C32 114.0(8) . .
N1 C34 C35 113.9(7) . .
O3 C35 C34 109.5(8) . .
O3 C36 C37 109.6(6) . .
O4 C37 C36 109.5(7) . .
O4 C38 C39 109.1(7) . .
N2 C39 C38 115.5(7) . .
N1 C40 C41 112.9(8) . .
O5 C41 C40 110.3(7) . .
O5 C42 C43 109.0(7) . .
O6 C43 C42 109.1(8) . .
O6 C44 C45 109.6(7) . .
N2 C45 C44 113.5(8) . .
C49 O7 C46 108.1(17) . .
O7 C46 C47 104.0(18) . .
C46 C47 C48 106.1(18) . .
C49 C48 C47 102.6(18) . .
O7 C49 C48 110.5(18) . .
C53 O8 C50 101.6(16) . .
O8 C50 C51 100.8(17) . .
C50 C51 C52 102.4(18) . .
C53 C52 C51 103.7(18) . .
O8 C53 C52 104.5(18) . .
C57 O9 C54 114.3(18) . .
O9 C54 C55 103.1(17) . .
C56 C55 C54 106.5(19) . .
C55 C56 C57 104.4(19) . .
O9 C57 C56 107.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cnt1 Dy1 2.432 .
Cnt2 Dy1 2.542 .
Dy1 C8 2.472(8) .
Dy1 C20 2.588(9) .
Dy1 C2 2.616(8) 2
Dy1 C11 2.615(9) .
Dy1 C1 2.649(7) 2
Dy1 C3 2.663(8) 2
Dy1 C12 2.723(9) .
Dy1 C10 2.727(9) .
Dy1 C19 2.791(8) .
Dy1 C9 2.818(7) 2
Dy1 C4 2.819(8) 2
Dy1 C21 2.901(8) .
Dy1 C18 2.963(9) .
Dy1 C13 2.975(9) .
Dy1 C27 3.293(8) .
Dy1 C22 3.344(7) .
C1 C2 1.390(12) .
C1 C9 1.431(11) .
C1 Dy1 2.649(7) 2
C2 C3 1.396(13) .
C2 Dy1 2.616(8) 2
C3 C4 1.425(13) .
C3 Dy1 2.663(8) 2
C4 C5 1.422(13) .
C4 C9 1.453(11) .
C4 Dy1 2.819(8) 2
C5 C6 1.374(13) .
C6 C7 1.403(12) .
C7 C8 1.385(11) .
C8 C9 1.447(11) .
C9 Dy1 2.818(7) 2
C10 C11 1.359(13) .
C10 C18 1.406(12) .
C11 C12 1.363(13) .
C12 C13 1.421(13) .
C13 C14 1.412(13) .
C13 C18 1.445(13) .
C14 C15 1.374(15) .
C15 C16 1.415(18) .
C16 C17 1.407(16) .
C17 C18 1.397(14) .
C19 C27 1.394(11) .
C19 C20 1.419(12) .
C20 C21 1.412(11) .
C21 C22 1.406(12) .
C22 C23 1.408(11) .
C22 C27 1.442(11) .
C23 C24 1.383(12) .
C24 C25 1.409(13) .
C25 C26 1.383(12) .
C26 C27 1.411(12) .
K1 O5 2.806(6) .
K1 O6 2.815(6) .
K1 O4 2.828(5) .
K1 O3 2.834(6) .
K1 O1 2.837(6) .
K1 O2 2.848(6) .
K1 N2 2.997(7) .
K1 N1 3.006(7) .
O1 C29 1.433(11) .
O1 C30 1.441(10) .
O2 C32 1.414(10) .
O2 C31 1.427(9) .
O3 C35 1.413(10) .
O3 C36 1.426(9) .
O4 C38 1.410(10) .
O4 C37 1.424(10) .
O5 C41 1.425(11) .
O5 C42 1.447(11) .
O6 C44 1.396(11) .
O6 C43 1.413(11) .
N1 C40 1.461(11) .
N1 C28 1.475(11) .
N1 C34 1.490(12) .
N2 C39 1.458(11) .
N2 C45 1.472(12) .
N2 C33 1.474(11) .
C28 C29 1.469(13) .
C30 C31 1.488(13) .
C32 C33 1.503(12) .
C34 C35 1.515(13) .
C36 C37 1.484(12) .
C38 C39 1.485(14) .
C40 C41 1.475(13) .
C42 C43 1.489(13) .
C44 C45 1.514(14) .
O7 C49 1.41(2) .
O7 C46 1.45(2) .
C46 C47 1.48(2) .
C47 C48 1.51(3) .
C48 C49 1.47(2) .
O8 C53 1.40(2) .
O8 C50 1.49(2) .
C50 C51 1.57(3) .
C51 C52 1.55(3) .
C52 C53 1.47(3) .
O9 C57 1.36(2) .
O9 C54 1.40(2) .
C54 C55 1.56(3) .
C55 C56 1.46(3) .
C56 C57 1.49(3) .
