# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1849319'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H194 Cl15 Gd16 N27 O64'
_chemical_formula_weight         6014.70

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'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.144(4)
_cell_length_b                   36.144(4)
_cell_length_c                   28.831(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32619(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.67

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             17148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.059
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4352
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131710
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17336
_reflns_number_gt                12288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+1441.8005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17336
_refine_ls_number_parameters     718
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49128(2) 0.67792(2) 0.52445(2) 0.03077(12) Uani 1 1 d . . . . .
Gd2 Gd 0.57201(2) 0.79602(2) 0.46551(2) 0.02993(12) Uani 1 1 d . . . . .
Gd3 Gd 0.49095(2) 0.82644(2) 0.39519(2) 0.02887(12) Uani 1 1 d . . . . .
Gd4 Gd 0.39581(2) 0.61251(2) 0.45384(2) 0.02622(12) Uani 1 1 d . . . . .
Gd5 Gd 0.3333 0.6667 0.41942(3) 0.02560(17) Uani 1 3 d S T P . .
Gd6 Gd 0.44828(2) 0.72722(2) 0.45334(2) 0.02977(13) Uani 1 1 d . . . . .
Cl1 Cl 0.62146(12) 0.99241(10) 0.52597(17) 0.0737(11) Uani 1 1 d . . . . .
Cl2 Cl 0.47416(14) 0.70205(12) 0.33205(14) 0.0715(10) Uani 1 1 d . . . . .
Cl3 Cl 0.58601(17) 0.9234(3) 0.2851(2) 0.123(3) Uani 0.8834(11) 1 d . . P . .
Cl4 Cl 0.30172(19) 0.4871(4) 0.5859(2) 0.204(5) Uani 1 1 d . . . . .
Cl5 Cl 0.3333 0.6667 0.5667(4) 0.127(5) Uani 0.846(3) 3 d S T P . .
Cl6 Cl 0.4337(3) 0.8188(3) 0.2524(3) 0.145(3) Uani 0.8346(11) 1 d . . P . .
O1 O 0.4409(2) 0.6051(2) 0.5098(3) 0.0336(15) Uani 1 1 d . . . . .
C1 C 0.4428(3) 0.5704(3) 0.5222(3) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.4073(3) 0.5355(4) 0.5414(4) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.3820 0.5368 0.5462 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4082(4) 0.4990(4) 0.5536(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.3840 0.4760 0.5680 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4438(4) 0.4958(4) 0.5450(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.4437 0.4700 0.5517 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4794(4) 0.5299(4) 0.5269(5) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.5042 0.5278 0.5216 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4800(4) 0.5682(3) 0.5160(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.5198(3) 0.6017(3) 0.4954(4) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.5399 0.5939 0.4852 0.048 Uiso 1 1 calc R U . . .
N8 N 0.5296(3) 0.6406(3) 0.4901(3) 0.037(2) Uani 1 1 d . . . . .
N9 N 0.5695(3) 0.6676(3) 0.4696(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.5874 0.6584 0.4633 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5794(3) 0.7083(4) 0.4599(4) 0.035(2) Uani 1 1 d . . . . .
O11 O 0.5528(2) 0.7203(2) 0.4686(3) 0.0341(16) Uani 1 1 d . . . . .
N12 N 0.6163(3) 0.7335(3) 0.4400(4) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.6345 0.7247 0.4336 0.058 Uiso 1 1 calc R U . . .
N13 N 0.6252(3) 0.7745(3) 0.4294(3) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.6614(3) 0.7980(4) 0.4094(4) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.6793 0.7860 0.4050 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6769(3) 0.8401(4) 0.3935(4) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.7188(4) 0.8616(4) 0.3738(5) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.7347 0.8472 0.3724 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7366(4) 0.9021(5) 0.3570(5) 0.060(4) Uani 1 1 d . . . . .
H17 H 0.7650 0.9160 0.3453 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7131(4) 0.9229(5) 0.3570(6) 0.065(4) Uani 1 1 d . . . . .
H18 H 0.7252 0.9507 0.3441 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6726(4) 0.9037(4) 0.3755(5) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.6572 0.9186 0.3757 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6537(3) 0.8623(4) 0.3940(4) 0.039(2) Uani 1 1 d . . . . .
O21 O 0.6146(2) 0.8440(2) 0.4112(3) 0.0439(19) Uani 1 1 d . . . . .
O22 O 0.6086(2) 0.7915(2) 0.5262(3) 0.0420(18) Uani 1 1 d . . . . .
C23 C 0.6442(4) 0.8139(4) 0.5505(4) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.6651(4) 0.7937(5) 0.5701(5) 0.065(4) Uani 1 1 d . . . . .
H24 H 0.6543 0.7641 0.5648 0.078 Uiso 1 1 calc R U . . .
C25 C 0.7012(5) 0.8165(6) 0.5972(7) 0.091(6) Uani 1 1 d . . . . .
H25 H 0.7147 0.8021 0.6101 0.109 Uiso 1 1 calc R U . . .
C26 C 0.7178(4) 0.8584(5) 0.6058(6) 0.073(5) Uani 1 1 d . . . . .
H26 H 0.7427 0.8735 0.6243 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6981(4) 0.8790(4) 0.5874(6) 0.066(4) Uani 1 1 d . . . . .
H27 H 0.7094 0.9084 0.5942 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6616(4) 0.8581(4) 0.5588(5) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.6431(4) 0.8820(4) 0.5420(5) 0.051(3) Uani 1 1 d . . . . .
H29 H 0.6543 0.9102 0.5535 0.062 Uiso 1 1 calc R U . . .
N30 N 0.6124(3) 0.8686(3) 0.5124(3) 0.040(2) Uani 1 1 d . . . . .
N31 N 0.6004(3) 0.8980(3) 0.5003(4) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.6145 0.9245 0.5104 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5665(3) 0.8847(3) 0.4726(4) 0.038(2) Uani 1 1 d . . . . .
O33 O 0.5454(2) 0.8467(2) 0.4595(3) 0.0318(15) Uani 1 1 d . . . . .
N34 N 0.5551(3) 0.9142(3) 0.4601(4) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.5708 0.9413 0.4675 0.056 Uiso 1 1 calc R U . . .
N35 N 0.5176(3) 0.8987(3) 0.4352(3) 0.037(2) Uani 1 1 d . . . . .
C36 C 0.5048(4) 0.9259(3) 0.4281(4) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.5232 0.9544 0.4383 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4660(4) 0.9173(4) 0.4067(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.4603(4) 0.9528(4) 0.3978(5) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.4834 0.9807 0.4040 0.059 Uiso 1 1 calc R U . . .
C39 C 0.4233(5) 0.9485(4) 0.3807(5) 0.059(4) Uani 1 1 d . . . . .
H39 H 0.4198 0.9728 0.3777 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3909(4) 0.9086(4) 0.3677(5) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.3658 0.9057 0.3533 0.059 Uiso 1 1 calc R U . . .
C41 C 0.3948(3) 0.8730(3) 0.3755(4) 0.042(3) Uani 1 1 d . . . . .
H41 H 0.3721 0.8456 0.3668 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4314(3) 0.8764(3) 0.3958(3) 0.029(2) Uani 1 1 d . . . . .
O43 O 0.4335(2) 0.8409(2) 0.4051(3) 0.0341(16) Uani 1 1 d . . . . .
O44 O 0.4681(3) 0.6963(3) 0.5948(3) 0.065(3) Uani 1 1 d . . . . .
H44A H 0.4431 0.6755 0.6102 0.098 Uiso 1 1 calc R U . . .
H44B H 0.4840 0.7244 0.6070 0.098 Uiso 1 1 calc R U . . .
O45 O 0.4976(3) 0.6370(3) 0.5911(3) 0.056(2) Uani 1 1 d . . . . .
H45A H 0.4800 0.6068 0.5922 0.083 Uiso 1 1 calc R U . . .
H45B H 0.5175 0.6516 0.6152 0.083 Uiso 1 1 calc R U . . .
O46 O 0.5587(3) 0.7176(3) 0.5653(3) 0.052(2) Uani 1 1 d . . . . .
H46A H 0.5707 0.7027 0.5806 0.078 Uiso 1 1 calc R U . . .
H46B H 0.5731 0.7479 0.5660 0.078 Uiso 1 1 calc R U . . .
O47 O 0.4230(2) 0.6710(2) 0.5097(2) 0.0305(14) Uani 1 1 d . . . . .
H47 H 0.4046 0.6702 0.5360 0.037 Uiso 1 1 calc R U . . .
O48 O 0.5070(2) 0.7508(2) 0.5068(2) 0.0306(15) Uani 1 1 d . . . . .
H48 H 0.5035 0.7654 0.5346 0.037 Uiso 1 1 calc R U . . .
O49 O 0.51297(19) 0.7736(2) 0.4117(2) 0.0280(14) Uani 1 1 d . . . . .
H49 H 0.5164 0.7601 0.3830 0.034 Uiso 1 1 calc R U . . .
O50 O 0.4851(3) 0.7910(3) 0.3199(3) 0.061(2) Uani 1 1 d . . . . .
H50A H 0.4608 0.7640 0.3133 0.092 Uiso 1 1 calc R U . . .
H50B H 0.5072 0.8043 0.2975 0.092 Uiso 1 1 calc R U . . .
O51 O 0.5632(2) 0.8652(3) 0.3673(3) 0.055(2) Uani 1 1 d . . . . .
H51A H 0.5739 0.8514 0.3479 0.082 Uiso 1 1 calc R U . . .
H51B H 0.5811 0.8942 0.3758 0.082 Uiso 1 1 calc R U . . .
O52 O 0.4941(3) 0.8726(3) 0.3305(3) 0.0463(19) Uani 1 1 d . . . . .
H52A H 0.4705 0.8632 0.3100 0.069 Uiso 1 1 calc R U . . .
H52B H 0.5189 0.8997 0.3261 0.069 Uiso 1 1 calc R U . . .
O53 O 0.4250(2) 0.7610(2) 0.3969(3) 0.0310(15) Uani 1 1 d . . . . .
H53 H 0.4107 0.7460 0.3675 0.037 Uiso 1 1 calc R U . . .
O54 O 0.45872(19) 0.79713(19) 0.4701(2) 0.0281(14) Uani 1 1 d . . . . .
H54 H 0.4735 0.8122 0.4993 0.034 Uiso 1 1 calc R U . . .
O55 O 0.3333 0.6667 0.3375(6) 0.066(4) Uani 1 3 d S T P . .
H55A H 0.3329 0.6892 0.3211 0.099 Uiso 0.3333 1 calc R U P . .
H55B H 0.3337 0.6441 0.3211 0.099 Uiso 0.3333 1 calc R U P . .
O56 O 0.33624(19) 0.6194(2) 0.4751(2) 0.0281(14) Uani 1 1 d . . . . .
H56 H 0.3359 0.6275 0.5082 0.034 Uiso 1 1 calc R U . . .
O57 O 0.3970(2) 0.6677(2) 0.4072(2) 0.0285(14) Uani 1 1 d . . . . .
H57 H 0.4050 0.6680 0.3740 0.034 Uiso 1 1 calc R U . . .
O58 O 0.46833(19) 0.67313(19) 0.4460(2) 0.0278(14) Uani 1 1 d . . . . .
H58 H 0.4871 0.6742 0.4199 0.033 Uiso 1 1 calc R U . . .
N60 N 0.5359(7) 0.8666(6) 0.1528(6) 0.217(9) Uani 1 1 d D U . . .
C61 C 0.5162(10) 0.8924(9) 0.1745(7) 0.212(10) Uani 1 1 d D U . . .
H61A H 0.4863 0.8723 0.1836 0.255 Uiso 1 1 calc R U . . .
H61B H 0.5323 0.9068 0.2030 0.255 Uiso 1 1 calc R U . . .
C62 C 0.5169(15) 0.9254(11) 0.1421(10) 0.247(17) Uani 1 1 d D U . . .
H62A H 0.5042 0.9405 0.1576 0.370 Uiso 1 1 calc R U . . .
H62B H 0.5465 0.9458 0.1335 0.370 Uiso 1 1 calc R U . . .
H62C H 0.5004 0.9112 0.1141 0.370 Uiso 1 1 calc R U . . .
C63 C 0.5794(10) 0.8982(10) 0.1306(9) 0.247(12) Uani 1 1 d D U . . .
H63A H 0.5910 0.8816 0.1153 0.297 Uiso 1 1 calc R U . . .
H63B H 0.5747 0.9148 0.1064 0.297 Uiso 1 1 calc R U . . .
C64 C 0.6123(12) 0.9289(14) 0.1646(15) 0.31(2) Uani 1 1 d D U . . .
H64A H 0.6389 0.9478 0.1481 0.468 Uiso 1 1 calc R U . . .
H64B H 0.6015 0.9461 0.1795 0.468 Uiso 1 1 calc R U . . .
H64C H 0.6177 0.9128 0.1884 0.468 Uiso 1 1 calc R U . . .
C65 C 0.5412(11) 0.8403(9) 0.1918(8) 0.229(11) Uani 1 1 d D U . . .
H65A H 0.5628 0.8603 0.2141 0.275 Uiso 1 1 calc R U . . .
H65B H 0.5138 0.8242 0.2086 0.275 Uiso 1 1 calc R U . . .
C66 C 0.5548(18) 0.8091(14) 0.1751(14) 0.299(19) Uani 1 1 d D U . . .
H66A H 0.5575 0.7937 0.2017 0.449 Uiso 1 1 calc R U . . .
H66B H 0.5333 0.7886 0.1536 0.449 Uiso 1 1 calc R U . . .
H66C H 0.5824 0.8247 0.1591 0.449 Uiso 1 1 calc R U . . .
C67 C 0.5050(10) 0.8364(9) 0.1148(8) 0.217(11) Uani 1 1 d D U . . .
H67A H 0.5055 0.8537 0.0879 0.261 Uiso 1 1 calc R U . . .
H67B H 0.5151 0.8169 0.1041 0.261 Uiso 1 1 calc R U . . .
C68 C 0.4594(12) 0.8101(15) 0.1328(14) 0.32(3) Uani 1 1 d D U . . .
H68A H 0.4409 0.7915 0.1081 0.482 Uiso 1 1 calc R U . . .
H68B H 0.4588 0.7926 0.1591 0.482 Uiso 1 1 calc R U . . .
H68C H 0.4491 0.8293 0.1429 0.482 Uiso 1 1 calc R U . . .
O72 O 0.6799(5) 0.9755(5) 0.2684(5) 0.110(5) Uani 1 1 d . . . . .


_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
Gd1 O1 2.372(7) . ?
Gd1 O58 2.386(7) . ?
Gd1 O47 2.391(6) . ?
Gd1 O44 2.410(9) . ?
Gd1 O46 2.427(8) . ?
Gd1 O48 2.454(6) . ?
Gd1 O45 2.504(9) . ?
Gd1 O11 2.544(7) . ?
Gd1 N8 2.566(8) . ?
Gd1 Gd6 3.5445(7) . ?
Gd1 Gd4 3.6717(7) . ?
Gd2 O22 2.247(7) . ?
Gd2 O21 2.271(8) . ?
Gd2 O48 2.402(7) . ?
Gd2 O49 2.427(6) . ?
Gd2 O33 2.464(6) . ?
Gd2 O11 2.465(7) . ?
Gd2 N13 2.623(8) . ?
Gd2 N30 2.648(9) . ?
Gd2 Gd6 3.8970(8) . ?
Gd3 O53 2.374(6) . ?
Gd3 O43 2.399(7) . ?
Gd3 O51 2.401(8) . ?
Gd3 O54 2.430(7) . ?
Gd3 O49 2.454(6) . ?
Gd3 O52 2.465(8) . ?
Gd3 O50 2.477(9) . ?
Gd3 O33 2.531(7) . ?
Gd3 N35 2.561(8) . ?
Gd3 Gd6 3.5382(7) . ?
Gd3 Gd4 3.6664(7) 2_665 ?
Gd4 O56 2.368(6) . ?
Gd4 O43 2.369(7) 3_565 ?
Gd4 O57 2.390(6) . ?
Gd4 O1 2.403(7) . ?
Gd4 O54 2.410(6) 3_565 ?
Gd4 O47 2.439(7) . ?
Gd4 O58 2.445(6) . ?
Gd4 O53 2.506(7) 3_565 ?
Gd4 Gd6 3.5949(7) . ?
Gd4 Gd6 3.6591(7) 3_565 ?
Gd4 Gd3 3.6665(7) 3_565 ?
Gd5 O57 2.308(6) 2_665 ?
Gd5 O57 2.308(6) 3_565 ?
Gd5 O57 2.308(6) . ?
Gd5 O55 2.361(17) . ?
Gd5 O56 2.384(7) . ?
Gd5 O56 2.384(7) 3_565 ?
Gd5 O56 2.384(7) 2_665 ?
Gd5 Gd6 3.7300(6) 2_665 ?
Gd5 Gd6 3.7300(6) 3_565 ?
Gd5 Gd6 3.7301(6) . ?
Gd5 Gd4 3.7861(6) 2_665 ?
Gd5 Gd4 3.7861(6) 3_565 ?
Gd6 O56 2.366(6) 2_665 ?
Gd6 O47 2.398(7) . ?
Gd6 O49 2.409(6) . ?
Gd6 O48 2.409(7) . ?
Gd6 O54 2.410(6) . ?
Gd6 O58 2.410(6) . ?
Gd6 O57 2.417(7) . ?
Gd6 O53 2.422(7) . ?
Gd6 Gd4 3.6590(7) 2_665 ?
O1 C1 1.340(11) . ?
C1 C2 1.387(15) . ?
C1 C6 1.397(14) . ?
C2 C3 1.380(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.464(16) . ?
C7 N8 1.276(13) . ?
C7 H7 0.9500 . ?
N8 N9 1.404(12) . ?
N9 C10 1.358(14) . ?
N9 H9 0.8800 . ?
C10 O11 1.265(11) . ?
C10 N12 1.312(14) . ?
N12 N13 1.384(13) . ?
N12 H12 0.8800 . ?
N13 C14 1.288(14) . ?
C14 C15 1.409(17) . ?
C14 H14 0.9500 . ?
C15 C20 1.420(16) . ?
C15 C16 1.431(16) . ?
C16 C17 1.358(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(17) . ?
C19 H19 0.9500 . ?
C20 O21 1.323(12) . ?
O22 C23 1.328(13) . ?
C23 C24 1.403(18) . ?
C23 C28 1.414(16) . ?
C24 C25 1.384(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.414(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(17) . ?
C29 N30 1.287(14) . ?
C29 H29 0.9500 . ?
N30 N31 1.379(12) . ?
N31 C32 1.336(14) . ?
N31 H31 0.8800 . ?
C32 O33 1.250(12) . ?
C32 N34 1.367(14) . ?
N34 N35 1.381(13) . ?
N34 H34 0.8800 . ?
N35 C36 1.297(13) . ?
C36 C37 1.416(16) . ?
C36 H36 0.9500 . ?
C37 C42 1.414(15) . ?
C37 C38 1.420(15) . ?
C38 C39 1.360(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(14) . ?
C41 H41 0.9500 . ?
C42 O43 1.350(11) . ?
O43 Gd4 2.369(7) 2_665 ?
O44 H44A 0.9500 . ?
O44 H44B 0.9500 . ?
O45 H45A 0.9500 . ?
O45 H45B 0.9500 . ?
O46 H46A 0.9500 . ?
O46 H46B 0.9500 . ?
O47 H47 1.0000 . ?
O48 H48 1.0000 . ?
O49 H49 1.0000 . ?
O50 H50A 0.9500 . ?
O50 H50B 0.9500 . ?
O51 H51A 0.9500 . ?
O51 H51B 0.9500 . ?
O52 H52A 0.9500 . ?
O52 H52B 0.9500 . ?
O53 Gd4 2.506(7) 2_665 ?
O53 H53 1.0000 . ?
O54 Gd4 2.410(6) 2_665 ?
O54 H54 1.0000 . ?
O55 H55A 0.9500 . ?
O55 H55B 0.9500 . ?
O56 Gd6 2.366(6) 3_565 ?
O56 H56 1.0000 . ?
O57 H57 1.0000 . ?
O58 H58 1.0000 . ?
N60 C65 1.55(2) . ?
N60 C63 1.55(2) . ?
N60 C67 1.55(2) . ?
N60 C61 1.56(2) . ?
C61 C62 1.51(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.51(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.52(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.53(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
O1 Gd1 O58 72.8(2) . . ?
O1 Gd1 O47 70.9(2) . . ?
O58 Gd1 O47 61.3(2) . . ?
O1 Gd1 O44 106.0(3) . . ?
O58 Gd1 O44 131.4(3) . . ?
O47 Gd1 O44 72.3(3) . . ?
O1 Gd1 O46 136.7(3) . . ?
O58 Gd1 O46 135.5(3) . . ?
O47 Gd1 O46 145.9(3) . . ?
O44 Gd1 O46 79.3(3) . . ?
O1 Gd1 O48 142.4(2) . . ?
O58 Gd1 O48 76.5(2) . . ?
O47 Gd1 O48 75.5(2) . . ?
O44 Gd1 O48 78.7(3) . . ?
O46 Gd1 O48 80.9(3) . . ?
O1 Gd1 O45 74.1(3) . . ?
O58 Gd1 O45 144.6(3) . . ?
O47 Gd1 O45 118.0(3) . . ?
O44 Gd1 O45 70.4(3) . . ?
O46 Gd1 O45 67.4(3) . . ?
O48 Gd1 O45 138.8(3) . . ?
O1 Gd1 O11 120.7(2) . . ?
O58 Gd1 O11 67.1(2) . . ?
O47 Gd1 O11 119.7(2) . . ?
O44 Gd1 O11 133.2(3) . . ?
O46 Gd1 O11 68.6(3) . . ?
O48 Gd1 O11 63.8(2) . . ?
O45 Gd1 O11 122.1(3) . . ?
O1 Gd1 N8 70.4(3) . . ?
O58 Gd1 N8 81.7(3) . . ?
O47 Gd1 N8 132.6(3) . . ?
O44 Gd1 N8 145.3(3) . . ?
O46 Gd1 N8 81.4(3) . . ?
O48 Gd1 N8 126.0(3) . . ?
O45 Gd1 N8 75.7(3) . . ?
O11 Gd1 N8 62.2(3) . . ?
O1 Gd1 Gd6 99.73(16) . . ?
O58 Gd1 Gd6 42.62(15) . . ?
O47 Gd1 Gd6 42.32(16) . . ?
O44 Gd1 Gd6 92.7(2) . . ?
O46 Gd1 Gd6 123.2(2) . . ?
O48 Gd1 Gd6 42.72(15) . . ?
O45 Gd1 Gd6 159.0(2) . . ?
O11 Gd1 Gd6 78.58(15) . . ?
N8 Gd1 Gd6 121.9(2) . . ?
O1 Gd1 Gd4 40.04(16) . . ?
O58 Gd1 Gd4 41.14(15) . . ?
O47 Gd1 Gd4 41.00(16) . . ?
O44 Gd1 Gd4 107.4(2) . . ?
O46 Gd1 Gd4 172.9(2) . . ?
O48 Gd1 Gd4 102.44(15) . . ?
O45 Gd1 Gd4 112.3(2) . . ?
O11 Gd1 Gd4 107.10(16) . . ?
N8 Gd1 Gd4 91.63(19) . . ?
Gd6 Gd1 Gd4 59.726(13) . . ?
O22 Gd2 O21 113.2(3) . . ?
O22 Gd2 O48 88.6(3) . . ?
O21 Gd2 O48 156.9(2) . . ?
O22 Gd2 O49 157.6(3) . . ?
O21 Gd2 O49 87.7(3) . . ?
O48 Gd2 O49 72.1(2) . . ?
O22 Gd2 O33 124.8(3) . . ?
O21 Gd2 O33 75.6(2) . . ?
O48 Gd2 O33 85.9(2) . . ?
O49 Gd2 O33 66.3(2) . . ?
O22 Gd2 O11 75.0(3) . . ?
O21 Gd2 O11 125.5(3) . . ?
O48 Gd2 O11 65.7(2) . . ?
O49 Gd2 O11 86.6(2) . . ?
O33 Gd2 O11 146.0(2) . . ?
O22 Gd2 N13 75.1(3) . . ?
O21 Gd2 N13 68.7(3) . . ?
O48 Gd2 N13 127.4(3) . . ?
O49 Gd2 N13 107.4(3) . . ?
O33 Gd2 N13 144.0(3) . . ?
O11 Gd2 N13 61.8(3) . . ?
O22 Gd2 N30 67.7(3) . . ?
O21 Gd2 N30 76.6(3) . . ?
O48 Gd2 N30 106.8(3) . . ?
O49 Gd2 N30 127.9(2) . . ?
O33 Gd2 N30 61.7(2) . . ?
O11 Gd2 N30 142.3(3) . . ?
N13 Gd2 N30 112.0(3) . . ?
O22 Gd2 Gd6 123.6(2) . . ?
O21 Gd2 Gd6 123.2(2) . . ?
O48 Gd2 Gd6 35.97(16) . . ?
O49 Gd2 Gd6 36.14(16) . . ?
O33 Gd2 Gd6 73.61(15) . . ?
O11 Gd2 Gd6 72.44(15) . . ?
N13 Gd2 Gd6 123.51(19) . . ?
N30 Gd2 Gd6 124.5(2) . . ?
O53 Gd3 O43 70.6(2) . . ?
O53 Gd3 O51 147.6(3) . . ?
O43 Gd3 O51 136.1(3) . . ?
O53 Gd3 O54 61.6(2) . . ?
O43 Gd3 O54 73.2(2) . . ?
O51 Gd3 O54 134.1(3) . . ?
O53 Gd3 O49 77.0(2) . . ?
O43 Gd3 O49 143.1(2) . . ?
O51 Gd3 O49 80.6(3) . . ?
O54 Gd3 O49 76.1(2) . . ?
O53 Gd3 O52 111.9(3) . . ?
O43 Gd3 O52 72.2(2) . . ?
O51 Gd3 O52 71.6(3) . . ?
O54 Gd3 O52 144.7(2) . . ?
O49 Gd3 O52 138.5(2) . . ?
O53 Gd3 O50 73.7(3) . . ?
O43 Gd3 O50 111.0(3) . . ?
O51 Gd3 O50 78.1(3) . . ?
O54 Gd3 O50 130.9(3) . . ?
O49 Gd3 O50 75.2(3) . . ?
O52 Gd3 O50 69.5(3) . . ?
O53 Gd3 O33 121.3(2) . . ?
O43 Gd3 O33 118.9(2) . . ?
O51 Gd3 O33 67.4(3) . . ?
O54 Gd3 O33 67.0(2) . . ?
O49 Gd3 O33 64.9(2) . . ?
O52 Gd3 O33 126.3(3) . . ?
O50 Gd3 O33 130.1(3) . . ?
O53 Gd3 N35 133.3(3) . . ?
O43 Gd3 N35 69.5(3) . . ?
O51 Gd3 N35 79.1(3) . . ?
O54 Gd3 N35 84.2(3) . . ?
O49 Gd3 N35 127.1(2) . . ?
O52 Gd3 N35 77.5(3) . . ?
O50 Gd3 N35 144.4(3) . . ?
O33 Gd3 N35 62.2(2) . . ?
O53 Gd3 Gd6 43.00(16) . . ?
O43 Gd3 Gd6 100.28(16) . . ?
O51 Gd3 Gd6 123.0(2) . . ?
O54 Gd3 Gd6 42.80(14) . . ?
O49 Gd3 Gd6 42.81(15) . . ?
O52 Gd3 Gd6 153.3(2) . . ?
O50 Gd3 Gd6 90.6(2) . . ?
O33 Gd3 Gd6 80.07(15) . . ?
N35 Gd3 Gd6 124.8(2) . . ?
O53 Gd3 Gd4 42.68(16) . 2_665 ?
O43 Gd3 Gd4 39.45(16) . 2_665 ?
O51 Gd3 Gd4 169.3(2) . 2_665 ?
O54 Gd3 Gd4 40.56(15) . 2_665 ?
O49 Gd3 Gd4 103.79(15) . 2_665 ?
O52 Gd3 Gd4 109.20(18) . 2_665 ?
O50 Gd3 Gd4 112.3(2) . 2_665 ?
O33 Gd3 Gd4 105.37(16) . 2_665 ?
N35 Gd3 Gd4 90.6(2) . 2_665 ?
Gd6 Gd3 Gd4 61.012(13) . 2_665 ?
O56 Gd4 O43 135.8(2) . 3_565 ?
O56 Gd4 O57 72.2(2) . . ?
O43 Gd4 O57 108.5(2) 3_565 . ?
O56 Gd4 O1 122.8(2) . . ?
O43 Gd4 O1 87.3(2) 3_565 . ?
O57 Gd4 O1 137.9(2) . . ?
O56 Gd4 O54 73.7(2) . 3_565 ?
O43 Gd4 O54 74.1(2) 3_565 3_565 ?
O57 Gd4 O54 130.4(2) . 3_565 ?
O1 Gd4 O54 91.2(2) . 3_565 ?
O56 Gd4 O47 74.4(2) . . ?
O43 Gd4 O47 149.7(2) 3_565 . ?
O57 Gd4 O47 79.4(2) . . ?
O1 Gd4 O47 69.6(2) . . ?
O54 Gd4 O47 123.8(2) 3_565 . ?
O56 Gd4 O58 123.6(2) . . ?
O43 Gd4 O58 95.0(2) 3_565 . ?
O57 Gd4 O58 68.7(2) . . ?
O1 Gd4 O58 71.3(2) . . ?
O54 Gd4 O58 160.0(2) 3_565 . ?
O47 Gd4 O58 59.9(2) . . ?
O56 Gd4 O53 69.0(2) . 3_565 ?
O43 Gd4 O53 68.8(2) 3_565 3_565 ?
O57 Gd4 O53 74.6(2) . 3_565 ?
O1 Gd4 O53 146.1(2) . 3_565 ?
O54 Gd4 O53 60.0(2) 3_565 3_565 ?
O47 Gd4 O53 140.0(2) . 3_565 ?
O58 Gd4 O53 132.3(2) . 3_565 ?
O56 Gd4 Gd6 82.11(15) . . ?
O43 Gd4 Gd6 129.08(17) 3_565 . ?
O57 Gd4 Gd6 41.90(16) . . ?
O1 Gd4 Gd6 97.76(16) . . ?
O54 Gd4 Gd6 155.31(15) 3_565 . ?
O47 Gd4 Gd6 41.55(16) . . ?
O58 Gd4 Gd6 41.87(14) . . ?
O53 Gd4 Gd6 115.89(15) 3_565 . ?
O56 Gd4 Gd6 39.37(15) . 3_565 ?
O43 Gd4 Gd6 97.62(16) 3_565 3_565 ?
O57 Gd4 Gd6 91.84(15) . 3_565 ?
O1 Gd4 Gd6 125.44(17) . 3_565 ?
O54 Gd4 Gd6 40.61(14) 3_565 3_565 ?
O47 Gd4 Gd6 111.53(15) . 3_565 ?
O58 Gd4 Gd6 159.40(14) . 3_565 ?
O53 Gd4 Gd6 41.19(16) 3_565 3_565 ?
Gd6 Gd4 Gd6 118.513(16) . 3_565 ?
O56 Gd4 Gd3 96.80(15) . 3_565 ?
O43 Gd4 Gd3 40.04(16) 3_565 3_565 ?
O57 Gd4 Gd3 110.21(16) . 3_565 ?
O1 Gd4 Gd3 106.67(16) . 3_565 ?
O54 Gd4 Gd3 40.96(16) 3_565 3_565 ?
O47 Gd4 Gd3 164.75(16) . 3_565 ?
O58 Gd4 Gd3 134.05(16) . 3_565 ?
O53 Gd4 Gd3 39.96(14) 3_565 3_565 ?
Gd6 Gd4 Gd3 151.18(2) . 3_565 ?
Gd6 Gd4 Gd3 57.762(12) 3_565 3_565 ?
O56 Gd4 Gd1 113.58(16) . . ?
O43 Gd4 Gd1 109.97(16) 3_565 . ?
O57 Gd4 Gd1 98.97(16) . . ?
O1 Gd4 Gd1 39.43(16) . . ?
O54 Gd4 Gd1 127.58(16) 3_565 . ?
O47 Gd4 Gd1 40.03(15) . . ?
O58 Gd4 Gd1 39.94(16) . . ?
O53 Gd4 Gd1 172.18(16) 3_565 . ?
Gd6 Gd4 Gd1 58.378(13) . . ?
Gd6 Gd4 Gd1 145.07(2) 3_565 . ?
Gd3 Gd4 Gd1 143.176(16) 3_565 . ?
O57 Gd5 O57 117.71(9) 2_665 3_565 ?
O57 Gd5 O57 117.71(9) 2_665 . ?
O57 Gd5 O57 117.71(9) 3_565 . ?
O57 Gd5 O55 81.21(17) 2_665 . ?
O57 Gd5 O55 81.21(17) 3_565 . ?
O57 Gd5 O55 81.21(17) . . ?
O57 Gd5 O56 146.4(2) 2_665 . ?
O57 Gd5 O56 76.2(2) 3_565 . ?
O57 Gd5 O56 73.4(2) . . ?
O55 Gd5 O56 132.31(16) . . ?
O57 Gd5 O56 76.2(2) 2_665 3_565 ?
O57 Gd5 O56 73.4(2) 3_565 3_565 ?
O57 Gd5 O56 146.4(2) . 3_565 ?
O55 Gd5 O56 132.31(16) . 3_565 ?
O56 Gd5 O56 79.6(2) . 3_565 ?
O57 Gd5 O56 73.4(2) 2_665 2_665 ?
O57 Gd5 O56 146.4(2) 3_565 2_665 ?
O57 Gd5 O56 76.2(2) . 2_665 ?
O55 Gd5 O56 132.31(16) . 2_665 ?
O56 Gd5 O56 79.6(2) . 2_665 ?
O56 Gd5 O56 79.6(2) 3_565 2_665 ?
O57 Gd5 Gd6 38.92(16) 2_665 2_665 ?
O57 Gd5 Gd6 91.41(15) 3_565 2_665 ?
O57 Gd5 Gd6 150.88(16) . 2_665 ?
O55 Gd5 Gd6 105.200(16) . 2_665 ?
O56 Gd5 Gd6 116.67(15) . 2_665 ?
O56 Gd5 Gd6 38.09(15) 3_565 2_665 ?
O56 Gd5 Gd6 78.97(15) 2_665 2_665 ?
O57 Gd5 Gd6 150.88(16) 2_665 3_565 ?
O57 Gd5 Gd6 38.92(16) 3_565 3_565 ?
O57 Gd5 Gd6 91.41(15) . 3_565 ?
O55 Gd5 Gd6 105.200(16) . 3_565 ?
O56 Gd5 Gd6 38.10(15) . 3_565 ?
O56 Gd5 Gd6 78.97(15) 3_565 3_565 ?
O56 Gd5 Gd6 116.67(15) 2_665 3_565 ?
Gd6 Gd5 Gd6 113.384(13) 2_665 3_565 ?
O57 Gd5 Gd6 91.41(15) 2_665 . ?
O57 Gd5 Gd6 150.88(16) 3_565 . ?
O57 Gd5 Gd6 38.92(16) . . ?
O55 Gd5 Gd6 105.199(16) . . ?
O56 Gd5 Gd6 78.97(15) . . ?
O56 Gd5 Gd6 116.67(16) 3_565 . ?
O56 Gd5 Gd6 38.09(15) 2_665 . ?
Gd6 Gd5 Gd6 113.384(13) 2_665 . ?
Gd6 Gd5 Gd6 113.384(13) 3_565 . ?
O57 Gd5 Gd4 37.04(16) 2_665 2_665 ?
O57 Gd5 Gd4 148.55(15) 3_565 2_665 ?
O57 Gd5 Gd4 93.74(16) . 2_665 ?
O55 Gd5 Gd4 105.197(15) . 2_665 ?
O56 Gd5 Gd4 115.96(16) . 2_665 ?
O56 Gd5 Gd4 80.27(15) 3_565 2_665 ?
O56 Gd5 Gd4 37.04(15) 2_665 2_665 ?
Gd6 Gd5 Gd4 57.142(10) 2_665 2_665 ?
Gd6 Gd5 Gd4 149.60(3) 3_565 2_665 ?
Gd6 Gd5 Gd4 58.256(10) . 2_665 ?
O57 Gd5 Gd4 93.74(16) 2_665 3_565 ?
O57 Gd5 Gd4 37.04(16) 3_565 3_565 ?
O57 Gd5 Gd4 148.55(15) . 3_565 ?
O55 Gd5 Gd4 105.197(15) . 3_565 ?
O56 Gd5 Gd4 80.27(14) . 3_565 ?
O56 Gd5 Gd4 37.04(15) 3_565 3_565 ?
O56 Gd5 Gd4 115.97(16) 2_665 3_565 ?
Gd6 Gd5 Gd4 58.261(10) 2_665 3_565 ?
Gd6 Gd5 Gd4 57.138(10) 3_565 3_565 ?
Gd6 Gd5 Gd4 149.60(3) . 3_565 ?
Gd4 Gd5 Gd4 113.390(12) 2_665 3_565 ?
O56 Gd6 O47 76.1(2) 2_665 . ?
O56 Gd6 O49 144.0(2) 2_665 . ?
O47 Gd6 O49 138.9(2) . . ?
O56 Gd6 O48 123.0(2) 2_665 . ?
O47 Gd6 O48 76.2(2) . . ?
O49 Gd6 O48 72.3(2) . . ?
O56 Gd6 O54 73.8(2) 2_665 . ?
O47 Gd6 O54 123.1(2) . . ?
O49 Gd6 O54 77.3(2) . . ?
O48 Gd6 O54 81.5(2) . . ?
O56 Gd6 O58 126.9(2) 2_665 . ?
O47 Gd6 O58 60.9(2) . . ?
O49 Gd6 O58 86.6(2) . . ?
O48 Gd6 O58 76.9(2) . . ?
O54 Gd6 O58 156.2(2) . . ?
O56 Gd6 O57 74.5(2) 2_665 . ?
O47 Gd6 O57 79.7(2) . . ?
O49 Gd6 O57 113.0(2) . . ?
O48 Gd6 O57 144.6(2) . . ?
O54 Gd6 O57 133.7(2) . . ?
O58 Gd6 O57 68.8(2) . . ?
O56 Gd6 O53 70.5(2) 2_665 . ?
O47 Gd6 O53 143.2(2) . . ?
O49 Gd6 O53 77.0(2) . . ?
O48 Gd6 O53 135.9(2) . . ?
O54 Gd6 O53 61.2(2) . . ?
O58 Gd6 O53 132.1(2) . . ?
O57 Gd6 O53 76.9(2) . . ?
O56 Gd6 Gd3 100.28(15) 2_665 . ?
O47 Gd6 Gd3 165.59(16) . . ?
O49 Gd6 Gd3 43.82(15) . . ?
O48 Gd6 Gd3 94.84(16) . . ?
O54 Gd6 Gd3 43.26(16) . . ?
O58 Gd6 Gd3 128.67(16) . . ?
O57 Gd6 Gd3 113.10(15) . . ?
O53 Gd6 Gd3 41.95(15) . . ?
O56 Gd6 Gd1 116.45(16) 2_665 . ?
O47 Gd6 Gd1 42.18(15) . . ?
O49 Gd6 Gd1 96.98(15) . . ?
O48 Gd6 Gd1 43.70(15) . . ?
O54 Gd6 Gd1 122.22(16) . . ?
O58 Gd6 Gd1 42.09(16) . . ?
O57 Gd6 Gd1 101.86(15) . . ?
O53 Gd6 Gd1 172.52(16) . . ?
Gd3 Gd6 Gd1 134.837(17) . . ?
O56 Gd6 Gd4 84.76(15) 2_665 . ?
O47 Gd6 Gd4 42.43(16) . . ?
O49 Gd6 Gd4 125.02(15) . . ?
O48 Gd6 Gd4 105.58(15) . . ?
O54 Gd6 Gd4 157.56(15) . . ?
O58 Gd6 Gd4 42.61(14) . . ?
O57 Gd6 Gd4 41.31(15) . . ?
O53 Gd6 Gd4 117.91(15) . . ?
Gd3 Gd6 Gd4 151.90(2) . . ?
Gd1 Gd6 Gd4 61.896(13) . . ?
O56 Gd6 Gd4 39.41(15) 2_665 2_665 ?
O47 Gd6 Gd4 112.77(15) . 2_665 ?
O49 Gd6 Gd4 105.00(15) . 2_665 ?
O48 Gd6 Gd4 117.95(15) . 2_665 ?
O54 Gd6 Gd4 40.62(15) . 2_665 ?
O58 Gd6 Gd4 163.14(14) . 2_665 ?
O57 Gd6 Gd4 95.09(15) . 2_665 ?
O53 Gd6 Gd4 42.95(16) . 2_665 ?
Gd3 Gd6 Gd4 61.224(12) . 2_665 ?
Gd1 Gd6 Gd4 144.28(2) . 2_665 ?
Gd4 Gd6 Gd4 121.482(16) . 2_665 ?
C1 O1 Gd1 128.5(6) . . ?
C1 O1 Gd4 129.7(6) . . ?
Gd1 O1 Gd4 100.5(2) . . ?
O1 C1 C2 120.0(9) . . ?
O1 C1 C6 121.4(10) . . ?
C2 C1 C6 118.7(9) . . ?
C3 C2 C1 121.0(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.5(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.2(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.0(11) . . ?
C1 C6 C7 125.4(9) . . ?
C5 C6 C7 115.5(10) . . ?
N8 C7 C6 125.3(9) . . ?
N8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C7 N8 N9 116.0(8) . . ?
C7 N8 Gd1 127.4(7) . . ?
N9 N8 Gd1 115.8(6) . . ?
C10 N9 N8 117.5(8) . . ?
C10 N9 H9 121.3 . . ?
N8 N9 H9 121.3 . . ?
O11 C10 N12 122.0(10) . . ?
O11 C10 N9 119.9(10) . . ?
N12 C10 N9 118.0(9) . . ?
C10 O11 Gd2 122.3(7) . . ?
C10 O11 Gd1 120.3(7) . . ?
Gd2 O11 Gd1 111.6(2) . . ?
C10 N12 N13 116.9(8) . . ?
C10 N12 H12 121.5 . . ?
N13 N12 H12 121.5 . . ?
C14 N13 N12 114.9(9) . . ?
C14 N13 Gd2 129.5(8) . . ?
N12 N13 Gd2 114.7(6) . . ?
N13 C14 C15 125.5(10) . . ?
N13 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C14 C15 C20 125.4(10) . . ?
C14 C15 C16 117.2(11) . . ?
C20 C15 C16 117.4(11) . . ?
C17 C16 C15 122.1(13) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.6(12) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.8(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.8(13) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O21 C20 C19 120.2(10) . . ?
O21 C20 C15 120.5(10) . . ?
C19 C20 C15 119.2(10) . . ?
C20 O21 Gd2 141.8(7) . . ?
C23 O22 Gd2 142.6(8) . . ?
O22 C23 C24 120.5(11) . . ?
O22 C23 C28 121.5(10) . . ?
C24 C23 C28 118.0(11) . . ?
C25 C24 C23 120.6(14) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 122.1(15) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 118.8(12) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 122.4(13) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 118.1(12) . . ?
C27 C28 C29 118.2(11) . . ?
C23 C28 C29 123.7(11) . . ?
N30 C29 C28 125.4(11) . . ?
N30 C29 H29 117.3 . . ?
C28 C29 H29 117.3 . . ?
C29 N30 N31 115.0(9) . . ?
C29 N30 Gd2 130.9(8) . . ?
N31 N30 Gd2 113.9(6) . . ?
C32 N31 N30 117.4(8) . . ?
C32 N31 H31 121.3 . . ?
N30 N31 H31 121.3 . . ?
O33 C32 N31 121.4(9) . . ?
O33 C32 N34 121.4(10) . . ?
N31 C32 N34 117.1(9) . . ?
C32 O33 Gd2 123.1(6) . . ?
C32 O33 Gd3 119.8(7) . . ?
Gd2 O33 Gd3 111.9(2) . . ?
C32 N34 N35 115.9(9) . . ?
C32 N34 H34 122.0 . . ?
N35 N34 H34 122.0 . . ?
C36 N35 N34 115.2(9) . . ?
C36 N35 Gd3 127.4(7) . . ?
N34 N35 Gd3 116.1(6) . . ?
N35 C36 C37 126.3(10) . . ?
N35 C36 H36 116.9 . . ?
C37 C36 H36 116.9 . . ?
C42 C37 C36 126.0(10) . . ?
C42 C37 C38 116.8(10) . . ?
C36 C37 C38 117.0(10) . . ?
C39 C38 C37 122.8(12) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 119.4(11) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 119.9(12) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 121.3(11) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
O43 C42 C41 120.0(9) . . ?
O43 C42 C37 120.6(9) . . ?
C41 C42 C37 119.4(9) . . ?
C42 O43 Gd4 127.2(6) . 2_665 ?
C42 O43 Gd3 130.6(6) . . ?
Gd4 O43 Gd3 100.5(2) 2_665 . ?
Gd1 O44 H44A 120.0 . . ?
Gd1 O44 H44B 120.0 . . ?
H44A O44 H44B 120.0 . . ?
Gd1 O45 H45A 120.0 . . ?
Gd1 O45 H45B 120.0 . . ?
H45A O45 H45B 120.0 . . ?
Gd1 O46 H46A 120.0 . . ?
Gd1 O46 H46B 120.0 . . ?
H46A O46 H46B 120.0 . . ?
Gd1 O47 Gd6 95.5(2) . . ?
Gd1 O47 Gd4 99.0(2) . . ?
Gd6 O47 Gd4 96.0(2) . . ?
Gd1 O47 H47 120.3 . . ?
Gd6 O47 H47 120.3 . . ?
Gd4 O47 H47 120.3 . . ?
Gd2 O48 Gd6 108.2(3) . . ?
Gd2 O48 Gd1 117.2(3) . . ?
Gd6 O48 Gd1 93.6(2) . . ?
Gd2 O48 H48 112.1 . . ?
Gd6 O48 H48 112.1 . . ?
Gd1 O48 H48 112.1 . . ?
Gd6 O49 Gd2 107.4(3) . . ?
Gd6 O49 Gd3 93.4(2) . . ?
Gd2 O49 Gd3 116.0(2) . . ?
Gd6 O49 H49 112.8 . . ?
Gd2 O49 H49 112.8 . . ?
Gd3 O49 H49 112.8 . . ?
Gd3 O50 H50A 120.0 . . ?
Gd3 O50 H50B 120.0 . . ?
H50A O50 H50B 120.0 . . ?
Gd3 O51 H51A 120.0 . . ?
Gd3 O51 H51B 120.0 . . ?
H51A O51 H51B 120.0 . . ?
Gd3 O52 H52A 120.0 . . ?
Gd3 O52 H52B 120.0 . . ?
H52A O52 H52B 120.0 . . ?
Gd3 O53 Gd6 95.1(2) . . ?
Gd3 O53 Gd4 97.4(2) . 2_665 ?
Gd6 O53 Gd4 95.9(3) . 2_665 ?
Gd3 O53 H53 120.8 . . ?
Gd6 O53 H53 120.8 . . ?
Gd4 O53 H53 120.8 2_665 . ?
Gd6 O54 Gd4 98.8(2) . 2_665 ?
Gd6 O54 Gd3 93.9(2) . . ?
Gd4 O54 Gd3 98.5(2) 2_665 . ?
Gd6 O54 H54 120.1 . . ?
Gd4 O54 H54 120.1 2_665 . ?
Gd3 O54 H54 120.1 . . ?
Gd5 O55 H55A 120.0 . . ?
Gd5 O55 H55B 120.0 . . ?
H55A O55 H55B 120.0 . . ?
Gd6 O56 Gd4 101.2(2) 3_565 . ?
Gd6 O56 Gd5 103.5(2) 3_565 . ?
Gd4 O56 Gd5 105.6(3) . . ?
Gd6 O56 H56 115.0 3_565 . ?
Gd4 O56 H56 115.0 . . ?
Gd5 O56 H56 115.0 . . ?
Gd5 O57 Gd4 107.4(2) . . ?
Gd5 O57 Gd6 104.2(2) . . ?
Gd4 O57 Gd6 96.8(2) . . ?
Gd5 O57 H57 115.4 . . ?
Gd4 O57 H57 115.4 . . ?
Gd6 O57 H57 115.4 . . ?
Gd1 O58 Gd6 95.3(2) . . ?
Gd1 O58 Gd4 98.9(2) . . ?
Gd6 O58 Gd4 95.5(2) . . ?
Gd1 O58 H58 120.4 . . ?
Gd6 O58 H58 120.4 . . ?
Gd4 O58 H58 120.4 . . ?
C65 N60 C63 111.1(10) . . ?
C65 N60 C67 110.4(10) . . ?
C63 N60 C67 109.6(10) . . ?
C65 N60 C61 108.1(10) . . ?
C63 N60 C61 108.9(10) . . ?
C67 N60 C61 108.8(10) . . ?
C62 C61 N60 113.1(16) . . ?
C62 C61 H61A 109.0 . . ?
N60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
N60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N60 114.2(17) . . ?
C64 C63 H63A 108.7 . . ?
N60 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
N60 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N60 114.4(17) . . ?
C66 C65 H65A 108.7 . . ?
N60 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
N60 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N60 111.7(17) . . ?
C68 C67 H67A 109.3 . . ?
N60 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
N60 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C2 134.4(9) . . . . ?
Gd4 O1 C1 C2 -61.1(13) . . . . ?
Gd1 O1 C1 C6 -46.1(13) . . . . ?
Gd4 O1 C1 C6 118.4(9) . . . . ?
O1 C1 C2 C3 178.6(11) . . . . ?
C6 C1 C2 C3 -0.9(17) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
O1 C1 C6 C5 -176.1(10) . . . . ?
C2 C1 C6 C5 3.4(17) . . . . ?
O1 C1 C6 C7 -0.8(17) . . . . ?
C2 C1 C6 C7 178.7(11) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C7 -178.2(13) . . . . ?
C1 C6 C7 N8 17(2) . . . . ?
C5 C6 C7 N8 -167.7(12) . . . . ?
C6 C7 N8 N9 180.0(11) . . . . ?
C6 C7 N8 Gd1 11.1(17) . . . . ?
C7 N8 N9 C10 174.6(10) . . . . ?
Gd1 N8 N9 C10 -15.2(12) . . . . ?
N8 N9 C10 O11 -1.2(15) . . . . ?
N8 N9 C10 N12 -178.8(10) . . . . ?
N12 C10 O11 Gd2 -13.7(14) . . . . ?
N9 C10 O11 Gd2 168.9(7) . . . . ?
N12 C10 O11 Gd1 -164.6(8) . . . . ?
N9 C10 O11 Gd1 17.9(13) . . . . ?
O11 C10 N12 N13 0.9(17) . . . . ?
N9 C10 N12 N13 178.4(10) . . . . ?
C10 N12 N13 C14 -179.3(11) . . . . ?
C10 N12 N13 Gd2 10.6(13) . . . . ?
N12 N13 C14 C15 177.2(11) . . . . ?
Gd2 N13 C14 C15 -14.5(18) . . . . ?
N13 C14 C15 C20 -5(2) . . . . ?
N13 C14 C15 C16 177.6(12) . . . . ?
C14 C15 C16 C17 179.2(13) . . . . ?
C20 C15 C16 C17 1.5(19) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 O21 -179.3(12) . . . . ?
C18 C19 C20 C15 -0.1(19) . . . . ?
C14 C15 C20 O21 1.6(18) . . . . ?
C16 C15 C20 O21 179.1(11) . . . . ?
C14 C15 C20 C19 -177.6(12) . . . . ?
C16 C15 C20 C19 -0.1(17) . . . . ?
C19 C20 O21 Gd2 -150.3(10) . . . . ?
C15 C20 O21 Gd2 30.5(18) . . . . ?
Gd2 O22 C23 C24 -146.5(11) . . . . ?
Gd2 O22 C23 C28 35.7(19) . . . . ?
O22 C23 C24 C25 -177.2(15) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C23 2(2) . . . . ?
C26 C27 C28 C29 179.1(16) . . . . ?
O22 C23 C28 C27 176.1(13) . . . . ?
C24 C23 C28 C27 -2(2) . . . . ?
O22 C23 C28 C29 -1(2) . . . . ?
C24 C23 C28 C29 -178.4(14) . . . . ?
C27 C28 C29 N30 173.4(14) . . . . ?
C23 C28 C29 N30 -10(2) . . . . ?
C28 C29 N30 N31 -178.5(13) . . . . ?
C28 C29 N30 Gd2 -4(2) . . . . ?
C29 N30 N31 C32 -174.8(12) . . . . ?
Gd2 N30 N31 C32 9.7(13) . . . . ?
N30 N31 C32 O33 2.7(17) . . . . ?
N30 N31 C32 N34 -178.9(10) . . . . ?
N31 C32 O33 Gd2 -15.8(15) . . . . ?
N34 C32 O33 Gd2 165.9(8) . . . . ?
N31 C32 O33 Gd3 -168.0(9) . . . . ?
N34 C32 O33 Gd3 13.7(14) . . . . ?
O33 C32 N34 N35 4.4(17) . . . . ?
N31 C32 N34 N35 -174.0(10) . . . . ?
C32 N34 N35 C36 172.5(11) . . . . ?
C32 N34 N35 Gd3 -19.5(13) . . . . ?
N34 N35 C36 C37 -175.0(12) . . . . ?
Gd3 N35 C36 C37 18.6(18) . . . . ?
N35 C36 C37 C42 11(2) . . . . ?
N35 C36 C37 C38 -173.3(12) . . . . ?
C42 C37 C38 C39 1.5(19) . . . . ?
C36 C37 C38 C39 -174.9(13) . . . . ?
C37 C38 C39 C40 -6(2) . . . . ?
C38 C39 C40 C41 5(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 O43 176.8(11) . . . . ?
C40 C41 C42 C37 -3.1(17) . . . . ?
C36 C37 C42 O43 -1.1(17) . . . . ?
C38 C37 C42 O43 -177.1(10) . . . . ?
C36 C37 C42 C41 178.8(12) . . . . ?
C38 C37 C42 C41 2.7(16) . . . . ?
C41 C42 O43 Gd4 -59.7(12) . . . 2_665 ?
C37 C42 O43 Gd4 120.2(9) . . . 2_665 ?
C41 C42 O43 Gd3 138.3(8) . . . . ?
C37 C42 O43 Gd3 -41.8(13) . . . . ?
C65 N60 C61 C62 169(3) . . . . ?
C63 N60 C61 C62 49(3) . . . . ?
C67 N60 C61 C62 -71(3) . . . . ?
C65 N60 C63 C64 -57(3) . . . . ?
C67 N60 C63 C64 -179(3) . . . . ?
C61 N60 C63 C64 62(3) . . . . ?
C63 N60 C65 C66 -68(3) . . . . ?
C67 N60 C65 C66 54(3) . . . . ?
C61 N60 C65 C66 173(3) . . . . ?
C65 N60 C67 C68 68(3) . . . . ?
C63 N60 C67 C68 -170(3) . . . . ?
C61 N60 C67 C68 -51(3) . . . . ?

_refine_diff_density_max         5.621
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.277




# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Residual Density on     Gd4       5.11 eA-3  
RESPONSE: These are Fourier truncation ripples near heavy atoms.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O72 Check 
RESPONSE: Hydrogen atoms for this water molecule couldn't be localized.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor        O44    -   H44A   ..     Please Check 
RESPONSE: The structure contains large voids, filled with heavily disordered
solvent, which probably is the acceptor for these H-bonds.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1849320'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H182 Cl15 Dy16 N27 O67'
_chemical_formula_weight         6134.61

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.8327(7)
_cell_length_b                   35.8327(7)
_cell_length_c                   28.8733(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32106.0(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      33.48

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             17412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.769
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83286
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         34.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24776
_reflns_number_gt                15341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+1575.6665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24776
_refine_ls_number_parameters     730
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.81219(2) 0.49039(2) 0.47787(2) 0.03117(10) Uani 1 1 d . . . . .
Dy2 Dy 0.77530(2) 0.57128(2) 0.53576(2) 0.02962(10) Uani 1 1 d . . . . .
Dy3 Dy 0.66360(2) 0.49004(2) 0.60504(2) 0.02844(9) Uani 1 1 d . . . . .
Dy4 Dy 0.72067(2) 0.44800(2) 0.54854(2) 0.02700(9) Uani 1 1 d . . . . .
Dy5 Dy 0.78259(2) 0.39575(2) 0.54779(2) 0.02465(9) Uani 1 1 d . . . . .
Dy6 Dy 0.6667 0.3333 0.58139(2) 0.02323(13) Uani 1 3 d S T P . .
C2 C 0.8709(2) 0.4413(3) 0.4788(3) 0.0287(17) Uani 1 1 d . . . . .
C3 C 0.8700(3) 0.4061(3) 0.4590(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.8430 0.3810 0.4535 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9073(4) 0.4062(4) 0.4468(4) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.9057 0.3813 0.4331 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9469(4) 0.4425(4) 0.4545(5) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.9728 0.4426 0.4469 0.067 Uiso 1 1 calc R U . . .
C6 C 0.9483(3) 0.4780(4) 0.4732(5) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.9755 0.5030 0.4784 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9112(3) 0.4788(3) 0.4849(4) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.9178(3) 0.5192(3) 0.5054(4) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.8707(3) 0.5787(3) 0.5414(4) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.8628(4) 0.6619(3) 0.5916(4) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.8349(4) 0.6762(3) 0.6071(4) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.8558(4) 0.7189(3) 0.6272(4) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.8864 0.7353 0.6287 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8316(5) 0.7360(4) 0.6444(5) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.8456 0.7642 0.6570 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7869(5) 0.7122(4) 0.6435(6) 0.068(4) Uani 1 1 d . . . . .
H18 H 0.7706 0.7241 0.6560 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7656(4) 0.6709(3) 0.6243(4) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.7350 0.6550 0.6238 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7896(3) 0.6527(3) 0.6057(4) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.8307(4) 0.6436(3) 0.4511(4) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.8719(4) 0.6634(5) 0.4319(6) 0.073(5) Uani 1 1 d . . . . .
H25 H 0.8905 0.6523 0.4381 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8857(6) 0.6994(5) 0.4037(6) 0.086(5) Uani 1 1 d . . . . .
H26 H 0.9138 0.7125 0.3906 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8596(5) 0.7165(4) 0.3944(6) 0.077(5) Uani 1 1 d . . . . .
H27 H 0.8695 0.7413 0.3755 0.093 Uiso 1 1 calc R U . . .
C28 C 0.8194(5) 0.6970(4) 0.4130(5) 0.066(4) Uani 1 1 d . . . . .
H28 H 0.8011 0.7085 0.4064 0.080 Uiso 1 1 calc R U . . .
C29 C 0.8039(4) 0.6605(4) 0.4415(4) 0.050(3) Uani 1 1 d . . . . .
C30 C 0.7605(4) 0.6424(4) 0.4592(5) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.6808(3) 0.5654(3) 0.5284(4) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.5777(3) 0.5039(3) 0.5722(4) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.9172(3) 0.4534(3) 0.5943(4) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.9529(3) 0.4943(4) 0.6026(5) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.9810 0.4994 0.5954 0.061 Uiso 1 1 calc R U . . .
C39 C 0.9481(4) 0.5271(4) 0.6209(5) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.9725 0.5551 0.6244 0.067 Uiso 1 1 calc R U . . .
C40 C 0.9078(3) 0.5193(3) 0.6341(4) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.9046 0.5412 0.6490 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8717(3) 0.4789(3) 0.6254(4) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.8438 0.4737 0.6336 0.047 Uiso 1 1 calc R U . . .
C42 C 0.8761(3) 0.4462(3) 0.6048(3) 0.0266(16) Uani 1 1 d . . . . .
N9 N 0.8878(2) 0.5289(2) 0.5107(3) 0.0362(17) Uani 1 1 d . . . . .
N10 N 0.9012(2) 0.5691(3) 0.5302(3) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.9287 0.5875 0.5350 0.049 Uiso 1 1 calc R U . . .
N12 N 0.8827(3) 0.6168(3) 0.5603(4) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.9099 0.6359 0.5655 0.056 Uiso 1 1 calc R U . . .
O63 O 0.7692(3) 0.4678(3) 0.4083(3) 0.074(3) Uani 1 1 d . . . . .
H63A H 0.7643 0.4424 0.3926 0.089 Uiso 1 1 calc R U . . .
H63B H 0.7571 0.4842 0.3966 0.089 Uiso 1 1 calc R U . . .
N13 N 0.8498(2) 0.6249(2) 0.5713(3) 0.0380(18) Uani 1 1 d . . . . .
N31 N 0.7438(3) 0.6117(3) 0.4890(3) 0.042(2) Uani 1 1 d . . . . .
N32 N 0.7018(3) 0.5999(3) 0.5009(4) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.6896 0.6144 0.4909 0.056 Uiso 1 1 calc R U . . .
N34 N 0.6407(3) 0.5544(3) 0.5414(4) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.6295 0.5706 0.5345 0.061 Uiso 1 1 calc R U . . .
N35 N 0.6179(2) 0.5167(3) 0.5660(3) 0.0374(18) Uani 1 1 d . . . . .
O1 O 0.83424(19) 0.43987(19) 0.4923(2) 0.0332(14) Uani 1 1 d . . . . .
O21 O 0.7689(2) 0.61310(19) 0.5890(3) 0.0401(16) Uani 1 1 d . . . . .
O22 O 0.83164(19) 0.55231(19) 0.5327(2) 0.0336(14) Uani 1 1 d . . . . .
O23 O 0.8169(2) 0.6078(2) 0.4759(3) 0.0430(17) Uani 1 1 d . . . . .
O43 O 0.83998(19) 0.40818(19) 0.5960(3) 0.0342(14) Uani 1 1 d . . . . .
O44 O 0.69793(19) 0.54418(18) 0.5413(2) 0.0312(13) Uani 1 1 d . . . . .
O50 O 0.75543(19) 0.50630(18) 0.4954(2) 0.0306(13) Uani 1 1 d . . . . .
H50 H 0.7370 0.5026 0.4678 0.037 Uiso 1 1 calc R U . . .
O51 O 0.73897(18) 0.51264(17) 0.5891(2) 0.0280(12) Uani 1 1 d . . . . .
H51 H 0.7561 0.5163 0.6178 0.034 Uiso 1 1 calc R U . . .
O52 O 0.6965(2) 0.5616(2) 0.6331(3) 0.0484(19) Uani 1 1 d . . . . .
H52A H 0.7206 0.5721 0.6533 0.058 Uiso 1 1 calc R U . . .
H52B H 0.6855 0.5799 0.6243 0.058 Uiso 1 1 calc R U . . .
O53 O 0.6203(2) 0.4921(2) 0.6690(3) 0.0472(18) Uani 1 1 d . . . . .
H53A H 0.6063 0.4683 0.6895 0.057 Uiso 1 1 calc R U . . .
H53B H 0.6173 0.5168 0.6735 0.057 Uiso 1 1 calc R U . . .
O54 O 0.6940(3) 0.4856(3) 0.6797(3) 0.066(3) Uani 1 1 d . . . . .
H54A H 0.6970 0.4613 0.6866 0.080 Uiso 1 1 calc R U . . .
H54B H 0.7028 0.5082 0.7017 0.080 Uiso 1 1 calc R U . . .
O55 O 0.66116(18) 0.45781(18) 0.5314(2) 0.0291(12) Uani 1 1 d . . . . .
H55 H 0.6608 0.4725 0.5021 0.035 Uiso 1 1 calc R U . . .
O56 O 0.66382(18) 0.42509(18) 0.6044(2) 0.0276(12) Uani 1 1 d . . . . .
H56 H 0.6645 0.4109 0.6340 0.033 Uiso 1 1 calc R U . . .
O57 O 0.72843(17) 0.39670(17) 0.5941(2) 0.0242(11) Uani 1 1 d . . . . .
H57 H 0.7362 0.4046 0.6274 0.029 Uiso 1 1 calc R U . . .
O58 O 0.66370(17) 0.38027(17) 0.5270(2) 0.0261(12) Uani 1 1 d . . . . .
H58 H 0.6641 0.3722 0.4940 0.031 Uiso 1 1 calc R U . . .
O59 O 0.75102(18) 0.42252(18) 0.4928(2) 0.0273(12) Uani 1 1 d . . . . .
H59 H 0.7331 0.4039 0.4667 0.033 Uiso 1 1 calc R U . . .
O60 O 0.79448(17) 0.46794(17) 0.5556(2) 0.0264(12) Uani 1 1 d . . . . .
H60 H 0.8124 0.4869 0.5816 0.032 Uiso 1 1 calc R U . . .
O61 O 0.8571(3) 0.4944(3) 0.4104(3) 0.064(2) Uani 1 1 d . . . . .
H61A H 0.8694 0.4764 0.4091 0.077 Uiso 1 1 calc R U . . .
H61B H 0.8618 0.5140 0.3858 0.077 Uiso 1 1 calc R U . . .
O62 O 0.8401(3) 0.5566(2) 0.4367(3) 0.0486(19) Uani 1 1 d . . . . .
H62A H 0.8668 0.5681 0.4209 0.058 Uiso 1 1 calc R U . . .
H62B H 0.8244 0.5716 0.4360 0.058 Uiso 1 1 calc R U . . .
O64 O 0.6667 0.3333 0.6630(5) 0.058(4) Uani 1 3 d S T P . .
H64A H 0.6673 0.3107 0.6795 0.069 Uiso 0.3333 1 calc R U P . .
H64B H 0.6661 0.3560 0.6795 0.069 Uiso 0.3333 1 calc R U P . .
Cl72 Cl 0.6667 0.3333 0.4356(3) 0.092(3) Uani 0.8698 3 d S T P . .
Cl73 Cl 0.6114(3) 0.4309(3) 0.7456(4) 0.217(5) Uani 1 1 d . . . A 2
Cl74 Cl 1.00738(10) 0.62941(11) 0.52617(17) 0.0791(12) Uani 1 1 d . . . . .
Cl75 Cl 0.77105(13) 0.47274(14) 0.67032(14) 0.0606(9) Uani 0.833 1 d . . P B 1
Cl76 Cl 0.6605(3) 0.58523(18) 0.7137(3) 0.145(3) Uani 0.8771 1 d . . P C 1
Cl77 Cl 0.69982(18) 0.5104(4) 0.41403(19) 0.191(5) Uani 1 1 d . . . . .
O80 O 0.9624(3) 0.6551(6) 0.6015(5) 0.131(7) Uani 1 1 d . . . . .
O81 O 0.6740(6) 0.4047(5) 0.7199(5) 0.123(6) Uani 1 1 d . . . D 2
N87 N 0.8007(8) 0.8015(7) 0.5127(6) 0.251(12) Uani 1 1 d D U . . .
C88 C 0.8328(11) 0.8324(10) 0.5484(9) 0.249(14) Uani 1 1 d D U . . .
H88A H 0.8328 0.8154 0.5754 0.298 Uiso 0.5 1 calc R U P E 1
H88B H 0.8226 0.8519 0.5594 0.298 Uiso 0.5 1 calc R U P E 1
H88C H 0.8552 0.8243 0.5533 0.298 Uiso 0.5 1 calc R U P F 2
H88D H 0.8472 0.8617 0.5350 0.298 Uiso 0.5 1 calc R U P F 2
C89 C 0.8795(14) 0.860(2) 0.531(2) 0.27(3) Uani 0.5 1 d D U P G 1
H89A H 0.8976 0.8787 0.5560 0.399 Uiso 0.5 1 calc R U P G 1
H89B H 0.8904 0.8411 0.5209 0.399 Uiso 0.5 1 calc R U P G 1
H89C H 0.8800 0.8777 0.5048 0.399 Uiso 0.5 1 calc R U P G 1
C89' C 0.815(3) 0.834(3) 0.5950(15) 0.27(3) Uani 0.5 1 d D U P G 2
H89D H 0.8386 0.8551 0.6147 0.405 Uiso 0.5 1 calc R U P G 2
H89E H 0.7936 0.8434 0.5912 0.405 Uiso 0.5 1 calc R U P G 2
H89F H 0.8016 0.8058 0.6095 0.405 Uiso 0.5 1 calc R U P G 2
C90 C 0.8180(11) 0.7738(9) 0.4917(8) 0.240(13) Uani 1 1 d D U . . .
H90A H 0.8004 0.7587 0.4641 0.288 Uiso 1 1 calc R U . . .
H90B H 0.8479 0.7930 0.4810 0.288 Uiso 1 1 calc R U . . .
C91 C 0.8178(17) 0.7402(12) 0.5245(12) 0.30(2) Uani 1 1 d D U . . .
H91A H 0.8292 0.7240 0.5083 0.445 Uiso 1 1 calc R U . . .
H91B H 0.8358 0.7547 0.5515 0.445 Uiso 1 1 calc R U . . .
H91C H 0.7882 0.7204 0.5346 0.445 Uiso 1 1 calc R U . . .
C92 C 0.7576(11) 0.7718(11) 0.5366(10) 0.286(15) Uani 1 1 d D U . . .
H92A H 0.7463 0.7898 0.5495 0.344 Uiso 1 1 calc R U . . .
H92B H 0.7630 0.7574 0.5630 0.344 Uiso 1 1 calc R U . . .
C93 C 0.7229(14) 0.7370(16) 0.5056(17) 0.39(4) Uani 1 1 d D U . . .
H93A H 0.6966 0.7197 0.5237 0.581 Uiso 1 1 calc R U . . .
H93B H 0.7165 0.7508 0.4798 0.581 Uiso 1 1 calc R U . . .
H93C H 0.7333 0.7184 0.4933 0.581 Uiso 1 1 calc R U . . .
C94 C 0.7943(12) 0.8265(10) 0.4735(8) 0.267(15) Uani 1 1 d D U . . .
H94A H 0.7732 0.8054 0.4513 0.320 Uiso 1 1 calc R U . . .
H94B H 0.8220 0.8432 0.4569 0.320 Uiso 1 1 calc R U . . .
C95 C 0.779(2) 0.8576(15) 0.4883(15) 0.35(3) Uani 1 1 d D U . . .
H95A H 0.7756 0.8719 0.4609 0.523 Uiso 1 1 calc R U . . .
H95B H 0.7507 0.8414 0.5040 0.523 Uiso 1 1 calc R U . . .
H95C H 0.7997 0.8793 0.5096 0.523 Uiso 1 1 calc R U . . .


_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 O1 2.346(6) . ?
Dy1 O59 2.361(6) . ?
Dy1 O60 2.362(6) . ?
Dy1 O62 2.383(7) . ?
Dy1 O63 2.413(9) . ?
Dy1 O50 2.424(6) . ?
Dy1 O61 2.485(9) . ?
Dy1 O22 2.524(7) . ?
Dy1 N9 2.530(8) . ?
Dy1 Dy4 3.4990(6) . ?
Dy1 Dy5 3.6200(6) . ?
Dy2 O23 2.229(7) . ?
Dy2 O21 2.236(7) . ?
Dy2 O50 2.373(6) . ?
Dy2 O51 2.397(6) . ?
Dy2 O22 2.433(6) . ?
Dy2 O44 2.442(6) . ?
Dy2 N13 2.596(8) . ?
Dy2 N31 2.614(8) . ?
Dy2 Dy4 3.8517(5) . ?
Dy3 O56 2.331(6) . ?
Dy3 O52 2.368(7) . ?
Dy3 O43 2.381(6) 2_655 ?
Dy3 O55 2.401(6) . ?
Dy3 O53 2.439(7) . ?
Dy3 O51 2.445(6) . ?
Dy3 O54 2.457(9) . ?
Dy3 O44 2.505(6) . ?
Dy3 N35 2.536(8) . ?
Dy3 Dy4 3.4919(6) . ?
Dy3 Dy5 3.6143(5) 2_655 ?
Dy4 O58 2.343(6) . ?
Dy4 O59 2.366(6) . ?
Dy4 O51 2.376(6) . ?
Dy4 O60 2.378(5) . ?
Dy4 O55 2.380(6) . ?
Dy4 O50 2.381(6) . ?
Dy4 O57 2.387(6) . ?
Dy4 O56 2.399(6) . ?
Dy4 Dy5 3.5474(5) . ?
Dy4 Dy5 3.6143(5) 2_655 ?
Dy5 O43 2.334(6) . ?
Dy5 O58 2.335(5) 3_665 ?
Dy5 O1 2.359(6) . ?
Dy5 O57 2.371(6) . ?
Dy5 O55 2.380(6) 3_665 ?
Dy5 O59 2.409(6) . ?
Dy5 O60 2.413(6) . ?
Dy5 O56 2.487(6) 3_665 ?
Dy5 Dy4 3.6143(5) 3_665 ?
Dy5 Dy3 3.6145(5) 3_665 ?
Dy6 O57 2.272(5) 3_665 ?
Dy6 O57 2.272(5) . ?
Dy6 O57 2.272(5) 2_655 ?
Dy6 O58 2.341(6) 3_665 ?
Dy6 O58 2.341(6) 2_655 ?
Dy6 O58 2.341(6) . ?
Dy6 O64 2.357(15) . ?
Dy6 Dy4 3.6844(4) 3_665 ?
Dy6 Dy4 3.6844(4) 2_655 ?
Dy6 Dy5 3.7293(4) 3_665 ?
Dy6 Dy5 3.7293(4) 2_655 ?
C2 O1 1.346(10) . ?
C2 C3 1.369(14) . ?
C2 C7 1.409(13) . ?
C3 C4 1.381(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.470(15) . ?
C8 N9 1.295(12) . ?
C11 O22 1.263(10) . ?
C11 N12 1.328(13) . ?
C11 N10 1.337(13) . ?
C14 N13 1.304(13) . ?
C14 C15 1.406(16) . ?
C15 C20 1.406(15) . ?
C15 C16 1.446(14) . ?
C16 C17 1.380(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(16) . ?
C19 H19 0.9500 . ?
C20 O21 1.320(11) . ?
C24 O23 1.330(11) . ?
C24 C29 1.395(15) . ?
C24 C25 1.396(17) . ?
C25 C26 1.390(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.444(17) . ?
C30 N31 1.284(14) . ?
C33 O44 1.250(10) . ?
C33 N34 1.337(13) . ?
C33 N32 1.341(13) . ?
C36 N35 1.288(12) . ?
C36 C37 1.455(14) 2_655 ?
C37 C42 1.397(12) . ?
C37 C38 1.402(14) . ?
C37 C36 1.455(14) 3_665 ?
C38 C39 1.378(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(13) . ?
C41 H41 0.9500 . ?
C42 O43 1.353(10) . ?
N9 N10 1.388(12) . ?
N10 H10 0.8800 . ?
N12 N13 1.385(12) . ?
N12 H12 0.8800 . ?
O63 H63A 0.9500 . ?
O63 H63B 0.9500 . ?
N31 N32 1.387(12) . ?
N32 H32 0.8800 . ?
N34 N35 1.376(12) . ?
N34 H34 0.8800 . ?
O43 Dy3 2.381(6) 3_665 ?
O50 H50 1.0000 . ?
O51 H51 1.0000 . ?
O52 H52A 0.9500 . ?
O52 H52B 0.9500 . ?
O53 H53A 0.9500 . ?
O53 H53B 0.9500 . ?
O54 H54A 0.9500 . ?
O54 H54B 0.9500 . ?
O55 Dy5 2.380(6) 2_655 ?
O55 H55 1.0000 . ?
O56 Dy5 2.486(6) 2_655 ?
O56 H56 1.0000 . ?
O57 H57 1.0000 . ?
O58 Dy5 2.335(5) 2_655 ?
O58 H58 1.0000 . ?
O59 H59 1.0000 . ?
O60 H60 1.0000 . ?
O61 H61A 0.9500 . ?
O61 H61B 0.9500 . ?
O62 H62A 0.9500 . ?
O62 H62B 0.9500 . ?
O64 H64A 0.9500 . ?
O64 H64B 0.9500 . ?
N87 C94 1.53(2) . ?
N87 C88 1.53(2) . ?
N87 C90 1.53(2) . ?
N87 C92 1.53(2) . ?
C88 C89' 1.50(6) . ?
C88 C89 1.54(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90 C91 1.53(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.53(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.54(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

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
O1 Dy1 O59 70.7(2) . . ?
O1 Dy1 O60 72.9(2) . . ?
O59 Dy1 O60 61.5(2) . . ?
O1 Dy1 O62 136.2(2) . . ?
O59 Dy1 O62 145.9(2) . . ?
O60 Dy1 O62 136.2(2) . . ?
O1 Dy1 O63 107.1(3) . . ?
O59 Dy1 O63 72.4(3) . . ?
O60 Dy1 O63 131.3(3) . . ?
O62 Dy1 O63 78.3(3) . . ?
O1 Dy1 O50 142.2(2) . . ?
O59 Dy1 O50 75.41(19) . . ?
O60 Dy1 O50 76.6(2) . . ?
O62 Dy1 O50 81.6(2) . . ?
O63 Dy1 O50 77.4(3) . . ?
O1 Dy1 O61 74.1(3) . . ?
O59 Dy1 O61 116.3(3) . . ?
O60 Dy1 O61 145.2(3) . . ?
O62 Dy1 O61 67.3(3) . . ?
O63 Dy1 O61 69.7(4) . . ?
O50 Dy1 O61 138.1(3) . . ?
O1 Dy1 O22 121.0(2) . . ?
O59 Dy1 O22 119.8(2) . . ?
O60 Dy1 O22 67.2(2) . . ?
O62 Dy1 O22 69.1(2) . . ?
O63 Dy1 O22 131.8(3) . . ?
O50 Dy1 O22 63.8(2) . . ?
O61 Dy1 O22 123.7(3) . . ?
O1 Dy1 N9 70.9(2) . . ?
O59 Dy1 N9 133.1(2) . . ?
O60 Dy1 N9 82.1(2) . . ?
O62 Dy1 N9 80.9(3) . . ?
O63 Dy1 N9 145.6(3) . . ?
O50 Dy1 N9 126.1(2) . . ?
O61 Dy1 N9 77.1(3) . . ?
O22 Dy1 N9 62.3(2) . . ?
O1 Dy1 Dy4 99.53(15) . . ?
O59 Dy1 Dy4 42.30(15) . . ?
O60 Dy1 Dy4 42.61(13) . . ?
O62 Dy1 Dy4 123.97(19) . . ?
O63 Dy1 Dy4 92.1(3) . . ?
O50 Dy1 Dy4 42.78(14) . . ?
O61 Dy1 Dy4 157.1(2) . . ?
O22 Dy1 Dy4 78.61(14) . . ?
N9 Dy1 Dy4 122.25(19) . . ?
O1 Dy1 Dy5 39.84(15) . . ?
O59 Dy1 Dy5 41.14(14) . . ?
O60 Dy1 Dy5 41.24(14) . . ?
O62 Dy1 Dy5 172.9(2) . . ?
O63 Dy1 Dy5 108.1(2) . . ?
O50 Dy1 Dy5 102.52(14) . . ?
O61 Dy1 Dy5 111.7(2) . . ?
O22 Dy1 Dy5 107.24(15) . . ?
N9 Dy1 Dy5 91.99(18) . . ?
Dy4 Dy1 Dy5 59.746(10) . . ?
O23 Dy2 O21 113.6(3) . . ?
O23 Dy2 O50 88.9(3) . . ?
O21 Dy2 O50 156.1(2) . . ?
O23 Dy2 O51 157.4(2) . . ?
O21 Dy2 O51 87.3(2) . . ?
O50 Dy2 O51 71.9(2) . . ?
O23 Dy2 O22 74.5(2) . . ?
O21 Dy2 O22 126.1(2) . . ?
O50 Dy2 O22 65.9(2) . . ?
O51 Dy2 O22 86.6(2) . . ?
O23 Dy2 O44 125.3(2) . . ?
O21 Dy2 O44 75.2(2) . . ?
O50 Dy2 O44 85.3(2) . . ?
O51 Dy2 O44 66.3(2) . . ?
O22 Dy2 O44 145.80(19) . . ?
O23 Dy2 N13 74.5(3) . . ?
O21 Dy2 N13 69.1(3) . . ?
O50 Dy2 N13 127.8(2) . . ?
O51 Dy2 N13 107.6(2) . . ?
O22 Dy2 N13 62.1(2) . . ?
O44 Dy2 N13 144.2(3) . . ?
O23 Dy2 N31 67.7(3) . . ?
O21 Dy2 N31 76.5(3) . . ?
O50 Dy2 N31 106.8(3) . . ?
O51 Dy2 N31 128.5(2) . . ?
O22 Dy2 N31 141.7(3) . . ?
O44 Dy2 N31 62.3(2) . . ?
N13 Dy2 N31 111.3(3) . . ?
O23 Dy2 Dy4 123.7(2) . . ?
O21 Dy2 Dy4 122.62(18) . . ?
O50 Dy2 Dy4 35.95(16) . . ?
O51 Dy2 Dy4 36.01(15) . . ?
O22 Dy2 Dy4 72.53(14) . . ?
O44 Dy2 Dy4 73.30(13) . . ?
N13 Dy2 Dy4 123.78(18) . . ?
N31 Dy2 Dy4 124.9(2) . . ?
O56 Dy3 O52 146.7(3) . . ?
O56 Dy3 O43 70.5(2) . 2_655 ?
O52 Dy3 O43 136.2(2) . 2_655 ?
O56 Dy3 O55 62.0(2) . . ?
O52 Dy3 O55 134.7(2) . . ?
O43 Dy3 O55 73.6(2) 2_655 . ?
O56 Dy3 O53 110.9(2) . . ?
O52 Dy3 O53 71.7(3) . . ?
O43 Dy3 O53 71.6(2) 2_655 . ?
O55 Dy3 O53 144.6(2) . . ?
O56 Dy3 O51 76.97(19) . . ?
O52 Dy3 O51 80.6(2) . . ?
O43 Dy3 O51 143.1(2) 2_655 . ?
O55 Dy3 O51 76.2(2) . . ?
O53 Dy3 O51 138.4(2) . . ?
O56 Dy3 O54 73.7(3) . . ?
O52 Dy3 O54 76.8(3) . . ?
O43 Dy3 O54 111.1(3) 2_655 . ?
O55 Dy3 O54 131.1(2) . . ?
O53 Dy3 O54 69.3(3) . . ?
O51 Dy3 O54 74.6(3) . . ?
O56 Dy3 O44 121.5(2) . . ?
O52 Dy3 O44 68.1(2) . . ?
O43 Dy3 O44 119.7(2) 2_655 . ?
O55 Dy3 O44 66.9(2) . . ?
O53 Dy3 O44 127.3(2) . . ?
O51 Dy3 O44 64.62(19) . . ?
O54 Dy3 O44 129.2(3) . . ?
O56 Dy3 N35 134.2(2) . . ?
O52 Dy3 N35 79.0(3) . . ?
O43 Dy3 N35 70.3(2) 2_655 . ?
O55 Dy3 N35 85.0(2) . . ?
O53 Dy3 N35 77.5(3) . . ?
O51 Dy3 N35 127.3(2) . . ?
O54 Dy3 N35 143.7(3) . . ?
O44 Dy3 N35 62.7(2) . . ?
O56 Dy3 Dy4 43.18(15) . . ?
O52 Dy3 Dy4 123.08(19) . . ?
O43 Dy3 Dy4 100.35(15) 2_655 . ?
O55 Dy3 Dy4 42.85(13) . . ?
O53 Dy3 Dy4 152.4(2) . . ?
O51 Dy3 Dy4 42.81(13) . . ?
O54 Dy3 Dy4 90.5(2) . . ?
O44 Dy3 Dy4 79.88(14) . . ?
N35 Dy3 Dy4 125.6(2) . . ?
O56 Dy3 Dy5 43.04(14) . 2_655 ?
O52 Dy3 Dy5 170.0(2) . 2_655 ?
O43 Dy3 Dy5 39.48(15) 2_655 2_655 ?
O55 Dy3 Dy5 40.66(14) . 2_655 ?
O53 Dy3 Dy5 108.67(17) . 2_655 ?
O51 Dy3 Dy5 103.89(14) . 2_655 ?
O54 Dy3 Dy5 112.9(2) . 2_655 ?
O44 Dy3 Dy5 105.46(15) . 2_655 ?
N35 Dy3 Dy5 91.2(2) . 2_655 ?
Dy4 Dy3 Dy5 61.115(10) . 2_655 ?
O58 Dy4 O59 75.56(19) . . ?
O58 Dy4 O51 144.40(19) . . ?
O59 Dy4 O51 139.0(2) . . ?
O58 Dy4 O60 126.59(18) . . ?
O59 Dy4 O60 61.2(2) . . ?
O51 Dy4 O60 86.6(2) . . ?
O58 Dy4 O55 73.55(18) . . ?
O59 Dy4 O55 122.3(2) . . ?
O51 Dy4 O55 77.9(2) . . ?
O60 Dy4 O55 156.53(19) . . ?
O58 Dy4 O50 122.7(2) . . ?
O59 Dy4 O50 76.1(2) . . ?
O51 Dy4 O50 72.2(2) . . ?
O60 Dy4 O50 77.1(2) . . ?
O55 Dy4 O50 81.4(2) . . ?
O58 Dy4 O57 74.04(19) . . ?
O59 Dy4 O57 79.9(2) . . ?
O51 Dy4 O57 113.4(2) . . ?
O60 Dy4 O57 69.13(19) . . ?
O55 Dy4 O57 133.33(19) . . ?
O50 Dy4 O57 145.06(19) . . ?
O58 Dy4 O56 70.9(2) . . ?
O59 Dy4 O56 143.21(19) . . ?
O51 Dy4 O56 77.0(2) . . ?
O60 Dy4 O56 132.2(2) . . ?
O55 Dy4 O56 61.3(2) . . ?
O50 Dy4 O56 135.7(2) . . ?
O57 Dy4 O56 76.80(19) . . ?
O58 Dy4 Dy3 100.12(13) . . ?
O59 Dy4 Dy3 164.90(14) . . ?
O51 Dy4 Dy3 44.36(14) . . ?
O60 Dy4 Dy3 129.29(15) . . ?
O55 Dy4 Dy3 43.31(15) . . ?
O50 Dy4 Dy3 94.87(15) . . ?
O57 Dy4 Dy3 113.17(14) . . ?
O56 Dy4 Dy3 41.68(13) . . ?
O58 Dy4 Dy1 115.93(15) . . ?
O59 Dy4 Dy1 42.20(14) . . ?
O51 Dy4 Dy1 97.01(15) . . ?
O60 Dy4 Dy1 42.26(15) . . ?
O55 Dy4 Dy1 121.93(16) . . ?
O50 Dy4 Dy1 43.75(15) . . ?
O57 Dy4 Dy1 102.18(13) . . ?
O56 Dy4 Dy1 172.73(15) . . ?
Dy3 Dy4 Dy1 135.161(14) . . ?
O58 Dy4 Dy5 84.41(13) . . ?
O59 Dy4 Dy5 42.49(14) . . ?
O51 Dy4 Dy5 125.24(14) . . ?
O60 Dy4 Dy5 42.62(13) . . ?
O55 Dy4 Dy5 156.87(14) . . ?
O50 Dy4 Dy5 105.56(15) . . ?
O57 Dy4 Dy5 41.63(13) . . ?
O56 Dy4 Dy5 118.15(13) . . ?
Dy3 Dy4 Dy5 152.423(18) . . ?
Dy1 Dy4 Dy5 61.821(11) . . ?
O58 Dy4 Dy5 39.33(13) . 2_655 ?
O59 Dy4 Dy5 112.07(14) . 2_655 ?
O51 Dy4 Dy5 105.44(14) . 2_655 ?
O60 Dy4 Dy5 162.86(13) . 2_655 ?
O55 Dy4 Dy5 40.59(14) . 2_655 ?
O50 Dy4 Dy5 117.83(14) . 2_655 ?
O57 Dy4 Dy5 94.58(13) . 2_655 ?
O56 Dy4 Dy5 43.22(14) . 2_655 ?
Dy3 Dy4 Dy5 61.113(10) . 2_655 ?
Dy1 Dy4 Dy5 143.779(17) . 2_655 ?
Dy5 Dy4 Dy5 121.122(13) . 2_655 ?
O43 Dy5 O58 136.1(2) . 3_665 ?
O43 Dy5 O1 87.5(2) . . ?
O58 Dy5 O1 122.3(2) 3_665 . ?
O43 Dy5 O57 108.1(2) . . ?
O58 Dy5 O57 72.22(19) 3_665 . ?
O1 Dy5 O57 138.3(2) . . ?
O43 Dy5 O55 74.8(2) . 3_665 ?
O58 Dy5 O55 73.70(19) 3_665 3_665 ?
O1 Dy5 O55 90.5(2) . 3_665 ?
O57 Dy5 O55 130.54(19) . 3_665 ?
O43 Dy5 O59 149.4(2) . . ?
O58 Dy5 O59 74.4(2) 3_665 . ?
O1 Dy5 O59 69.7(2) . . ?
O57 Dy5 O59 79.3(2) . . ?
O55 Dy5 O59 123.6(2) 3_665 . ?
O43 Dy5 O60 94.2(2) . . ?
O58 Dy5 O60 123.86(18) 3_665 . ?
O1 Dy5 O60 71.7(2) . . ?
O57 Dy5 O60 68.81(18) . . ?
O55 Dy5 O60 159.68(19) 3_665 . ?
O59 Dy5 O60 60.1(2) . . ?
O43 Dy5 O56 68.6(2) . 3_665 ?
O58 Dy5 O56 69.5(2) 3_665 3_665 ?
O1 Dy5 O56 145.4(2) . 3_665 ?
O57 Dy5 O56 74.87(19) . 3_665 ?
O55 Dy5 O56 60.1(2) 3_665 3_665 ?
O59 Dy5 O56 140.45(19) . 3_665 ?
O60 Dy5 O56 132.2(2) . 3_665 ?
O43 Dy5 Dy4 128.28(16) . . ?
O58 Dy5 Dy4 82.37(13) 3_665 . ?
O1 Dy5 Dy4 97.96(15) . . ?
O57 Dy5 Dy4 41.97(13) . . ?
O55 Dy5 Dy4 155.46(14) 3_665 . ?
O59 Dy5 Dy4 41.55(14) . . ?
O60 Dy5 Dy4 41.86(13) . . ?
O56 Dy5 Dy4 116.38(13) 3_665 . ?
O43 Dy5 Dy4 97.97(15) . 3_665 ?
O58 Dy5 Dy4 39.49(14) 3_665 3_665 ?
O1 Dy5 Dy4 124.83(16) . 3_665 ?
O57 Dy5 Dy4 91.90(13) . 3_665 ?
O55 Dy5 Dy4 40.60(14) 3_665 3_665 ?
O59 Dy5 Dy4 111.60(13) . 3_665 ?
O60 Dy5 Dy4 159.70(13) . 3_665 ?
O56 Dy5 Dy4 41.36(14) 3_665 3_665 ?
Dy4 Dy5 Dy4 118.869(13) . 3_665 ?
O43 Dy5 Dy3 40.44(15) . 3_665 ?
O58 Dy5 Dy3 96.94(14) 3_665 3_665 ?
O1 Dy5 Dy3 106.19(15) . 3_665 ?
O57 Dy5 Dy3 110.50(14) . 3_665 ?
O55 Dy5 Dy3 41.10(16) 3_665 3_665 ?
O59 Dy5 Dy3 164.66(14) . 3_665 ?
O60 Dy5 Dy3 133.80(14) . 3_665 ?
O56 Dy5 Dy3 39.79(13) 3_665 3_665 ?
Dy4 Dy5 Dy3 151.445(17) . 3_665 ?
Dy4 Dy5 Dy3 57.772(10) 3_665 3_665 ?
O43 Dy5 Dy1 109.65(15) . . ?
O58 Dy5 Dy1 113.58(15) 3_665 . ?
O1 Dy5 Dy1 39.57(15) . . ?
O57 Dy5 Dy1 99.18(13) . . ?
O55 Dy5 Dy1 127.11(15) 3_665 . ?
O59 Dy5 Dy1 40.14(13) . . ?
O60 Dy5 Dy1 40.19(15) . . ?
O56 Dy5 Dy1 172.42(14) 3_665 . ?
Dy4 Dy5 Dy1 58.433(11) . . ?
Dy4 Dy5 Dy1 145.029(16) 3_665 . ?
Dy3 Dy5 Dy1 142.776(14) 3_665 . ?
O57 Dy6 O57 117.44(8) 3_665 . ?
O57 Dy6 O57 117.43(8) 3_665 2_655 ?
O57 Dy6 O57 117.43(8) . 2_655 ?
O57 Dy6 O58 76.2(2) 3_665 3_665 ?
O57 Dy6 O58 73.91(19) . 3_665 ?
O57 Dy6 O58 147.2(2) 2_655 3_665 ?
O57 Dy6 O58 73.91(19) 3_665 2_655 ?
O57 Dy6 O58 147.2(2) . 2_655 ?
O57 Dy6 O58 76.2(2) 2_655 2_655 ?
O58 Dy6 O58 80.0(2) 3_665 2_655 ?
O57 Dy6 O58 147.2(2) 3_665 . ?
O57 Dy6 O58 76.2(2) . . ?
O57 Dy6 O58 73.91(19) 2_655 . ?
O58 Dy6 O58 80.0(2) 3_665 . ?
O58 Dy6 O58 80.0(2) 2_655 . ?
O57 Dy6 O64 80.69(15) 3_665 . ?
O57 Dy6 O64 80.69(15) . . ?
O57 Dy6 O64 80.69(15) 2_655 . ?
O58 Dy6 O64 132.09(15) 3_665 . ?
O58 Dy6 O64 132.09(15) 2_655 . ?
O58 Dy6 O64 132.08(15) . . ?
O57 Dy6 Dy4 38.86(14) 3_665 3_665 ?
O57 Dy6 Dy4 91.77(13) . 3_665 ?
O57 Dy6 Dy4 150.79(14) 2_655 3_665 ?
O58 Dy6 Dy4 38.15(14) 3_665 3_665 ?
O58 Dy6 Dy4 79.25(13) 2_655 3_665 ?
O58 Dy6 Dy4 117.10(14) . 3_665 ?
O64 Dy6 Dy4 104.914(13) . 3_665 ?
O57 Dy6 Dy4 91.77(13) 3_665 2_655 ?
O57 Dy6 Dy4 150.79(14) . 2_655 ?
O57 Dy6 Dy4 38.86(14) 2_655 2_655 ?
O58 Dy6 Dy4 117.09(14) 3_665 2_655 ?
O58 Dy6 Dy4 38.15(14) 2_655 2_655 ?
O58 Dy6 Dy4 79.25(13) . 2_655 ?
O64 Dy6 Dy4 104.914(13) . 2_655 ?
Dy4 Dy6 Dy4 113.618(11) 3_665 2_655 ?
O57 Dy6 Dy4 150.79(14) 3_665 . ?
O57 Dy6 Dy4 38.85(14) . . ?
O57 Dy6 Dy4 91.77(13) 2_655 . ?
O58 Dy6 Dy4 79.25(13) 3_665 . ?
O58 Dy6 Dy4 117.09(14) 2_655 . ?
O58 Dy6 Dy4 38.15(14) . . ?
O64 Dy6 Dy4 104.915(13) . . ?
Dy4 Dy6 Dy4 113.617(11) 3_665 . ?
Dy4 Dy6 Dy4 113.618(10) 2_655 . ?
O57 Dy6 Dy5 37.49(14) 3_665 3_665 ?
O57 Dy6 Dy5 148.93(13) . 3_665 ?
O57 Dy6 Dy5 93.62(14) 2_655 3_665 ?
O58 Dy6 Dy5 80.33(13) 3_665 3_665 ?
O58 Dy6 Dy5 37.05(13) 2_655 3_665 ?
O58 Dy6 Dy5 116.30(15) . 3_665 ?
O64 Dy6 Dy5 105.077(13) . 3_665 ?
Dy4 Dy6 Dy5 57.169(8) 3_665 3_665 ?
Dy4 Dy6 Dy5 58.350(8) 2_655 3_665 ?
Dy4 Dy6 Dy5 150.00(2) . 3_665 ?
O57 Dy6 Dy5 148.93(13) 3_665 2_655 ?
O57 Dy6 Dy5 93.62(14) . 2_655 ?
O57 Dy6 Dy5 37.49(14) 2_655 2_655 ?
O58 Dy6 Dy5 116.30(15) 3_665 2_655 ?
O58 Dy6 Dy5 80.33(13) 2_655 2_655 ?
O58 Dy6 Dy5 37.05(13) . 2_655 ?
O64 Dy6 Dy5 105.077(12) . 2_655 ?
Dy4 Dy6 Dy5 150.00(2) 3_665 2_655 ?
Dy4 Dy6 Dy5 57.169(8) 2_655 2_655 ?
Dy4 Dy6 Dy5 58.350(8) . 2_655 ?
Dy5 Dy6 Dy5 113.485(10) 3_665 2_655 ?
O1 C2 C3 120.9(8) . . ?
O1 C2 C7 121.1(9) . . ?
C3 C2 C7 118.0(8) . . ?
C2 C3 C4 122.0(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.8(11) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.0(10) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 121.9(11) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 119.2(10) . . ?
C6 C7 C8 115.8(9) . . ?
C2 C7 C8 125.0(9) . . ?
N9 C8 C7 124.5(9) . . ?
O22 C11 N12 121.2(9) . . ?
O22 C11 N10 120.1(9) . . ?
N12 C11 N10 118.7(8) . . ?
N13 C14 C15 123.8(10) . . ?
C20 C15 C14 126.1(10) . . ?
C20 C15 C16 118.6(11) . . ?
C14 C15 C16 115.3(10) . . ?
C17 C16 C15 120.3(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.7(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.6(13) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.1(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O21 C20 C15 121.0(10) . . ?
O21 C20 C19 119.3(10) . . ?
C15 C20 C19 119.7(9) . . ?
O23 C24 C29 121.4(10) . . ?
O23 C24 C25 119.4(10) . . ?
C29 C24 C25 119.0(10) . . ?
C26 C25 C24 119.9(13) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 121.4(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 118.5(12) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 122.2(13) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 118.9(12) . . ?
C24 C29 C30 123.6(9) . . ?
C28 C29 C30 117.5(11) . . ?
N31 C30 C29 123.9(10) . . ?
O44 C33 N34 121.3(9) . . ?
O44 C33 N32 121.1(9) . . ?
N34 C33 N32 117.6(8) . . ?
N35 C36 C37 125.4(9) . 2_655 ?
C42 C37 C38 119.0(10) . . ?
C42 C37 C36 125.0(8) . 3_665 ?
C38 C37 C36 115.9(9) . 3_665 ?
C39 C38 C37 121.2(10) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.8(10) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.5(10) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.8(10) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
O43 C42 C41 118.4(8) . . ?
O43 C42 C37 122.3(8) . . ?
C41 C42 C37 119.4(8) . . ?
C8 N9 N10 115.1(8) . . ?
C8 N9 Dy1 128.0(7) . . ?
N10 N9 Dy1 116.0(6) . . ?
C11 N10 N9 117.5(8) . . ?
C11 N10 H10 121.3 . . ?
N9 N10 H10 121.3 . . ?
C11 N12 N13 116.1(8) . . ?
C11 N12 H12 122.0 . . ?
N13 N12 H12 122.0 . . ?
Dy1 O63 H63A 120.0 . . ?
Dy1 O63 H63B 120.0 . . ?
H63A O63 H63B 120.0 . . ?
C14 N13 N12 114.0(8) . . ?
C14 N13 Dy2 130.0(7) . . ?
N12 N13 Dy2 115.0(6) . . ?
C30 N31 N32 113.5(8) . . ?
C30 N31 Dy2 132.5(7) . . ?
N32 N31 Dy2 113.9(6) . . ?
C33 N32 N31 117.0(8) . . ?
C33 N32 H32 121.5 . . ?
N31 N32 H32 121.5 . . ?
C33 N34 N35 117.2(8) . . ?
C33 N34 H34 121.4 . . ?
N35 N34 H34 121.4 . . ?
C36 N35 N34 115.6(8) . . ?
C36 N35 Dy3 128.5(7) . . ?
N34 N35 Dy3 114.8(6) . . ?
C2 O1 Dy1 128.2(5) . . ?
C2 O1 Dy5 130.1(5) . . ?
Dy1 O1 Dy5 100.6(2) . . ?
C20 O21 Dy2 141.3(7) . . ?
C11 O22 Dy2 123.3(6) . . ?
C11 O22 Dy1 119.9(6) . . ?
Dy2 O22 Dy1 111.4(2) . . ?
C24 O23 Dy2 143.2(7) . . ?
C42 O43 Dy5 127.7(5) . . ?
C42 O43 Dy3 130.0(5) . 3_665 ?
Dy5 O43 Dy3 100.1(2) . 3_665 ?
C33 O44 Dy2 123.0(6) . . ?
C33 O44 Dy3 119.3(6) . . ?
Dy2 O44 Dy3 112.1(2) . . ?
Dy2 O50 Dy4 108.2(3) . . ?
Dy2 O50 Dy1 117.2(2) . . ?
Dy4 O50 Dy1 93.5(2) . . ?
Dy2 O50 H50 112.1 . . ?
Dy4 O50 H50 112.1 . . ?
Dy1 O50 H50 112.1 . . ?
Dy4 O51 Dy2 107.6(3) . . ?
Dy4 O51 Dy3 92.83(19) . . ?
Dy2 O51 Dy3 115.9(2) . . ?
Dy4 O51 H51 112.9 . . ?
Dy2 O51 H51 112.9 . . ?
Dy3 O51 H51 112.9 . . ?
Dy3 O52 H52A 120.0 . . ?
Dy3 O52 H52B 120.0 . . ?
H52A O52 H52B 120.0 . . ?
Dy3 O53 H53A 120.0 . . ?
Dy3 O53 H53B 120.0 . . ?
H53A O53 H53B 120.0 . . ?
Dy3 O54 H54A 120.0 . . ?
Dy3 O54 H54B 120.0 . . ?
H54A O54 H54B 120.0 . . ?
Dy5 O55 Dy4 98.8(2) 2_655 . ?
Dy5 O55 Dy3 98.2(2) 2_655 . ?
Dy4 O55 Dy3 93.8(2) . . ?
Dy5 O55 H55 120.1 2_655 . ?
Dy4 O55 H55 120.1 . . ?
Dy3 O55 H55 120.1 . . ?
Dy3 O56 Dy4 95.1(2) . . ?
Dy3 O56 Dy5 97.2(2) . 2_655 ?
Dy4 O56 Dy5 95.4(2) . 2_655 ?
Dy3 O56 H56 121.0 . . ?
Dy4 O56 H56 121.0 . . ?
Dy5 O56 H56 121.0 2_655 . ?
Dy6 O57 Dy5 106.8(2) . . ?
Dy6 O57 Dy4 104.5(2) . . ?
Dy5 O57 Dy4 96.4(2) . . ?
Dy6 O57 H57 115.6 . . ?
Dy5 O57 H57 115.6 . . ?
Dy4 O57 H57 115.6 . . ?
Dy5 O58 Dy6 105.8(2) 2_655 . ?
Dy5 O58 Dy4 101.2(2) 2_655 . ?
Dy6 O58 Dy4 103.7(2) . . ?
Dy5 O58 H58 114.9 2_655 . ?
Dy6 O58 H58 114.9 . . ?
Dy4 O58 H58 114.9 . . ?
Dy1 O59 Dy4 95.5(2) . . ?
Dy1 O59 Dy5 98.7(2) . . ?
Dy4 O59 Dy5 96.0(2) . . ?
Dy1 O59 H59 120.3 . . ?
Dy4 O59 H59 120.3 . . ?
Dy5 O59 H59 120.3 . . ?
Dy1 O60 Dy4 95.1(2) . . ?
Dy1 O60 Dy5 98.6(2) . . ?
Dy4 O60 Dy5 95.52(19) . . ?
Dy1 O60 H60 120.6 . . ?
Dy4 O60 H60 120.6 . . ?
Dy5 O60 H60 120.6 . . ?
Dy1 O61 H61A 120.0 . . ?
Dy1 O61 H61B 120.0 . . ?
H61A O61 H61B 120.0 . . ?
Dy1 O62 H62A 120.0 . . ?
Dy1 O62 H62B 120.0 . . ?
H62A O62 H62B 120.0 . . ?
Dy6 O64 H64A 120.0 . . ?
Dy6 O64 H64B 120.0 . . ?
H64A O64 H64B 120.0 . . ?
C94 N87 C88 110.8(10) . . ?
C94 N87 C90 108.3(10) . . ?
C88 N87 C90 109.6(10) . . ?
C94 N87 C92 110.2(11) . . ?
C88 N87 C92 109.2(10) . . ?
C90 N87 C92 108.7(10) . . ?
C89' C88 N87 117(4) . . ?
N87 C88 C89 115.1(19) . . ?
N87 C88 H88A 108.5 . . ?
C89 C88 H88A 108.5 . . ?
N87 C88 H88B 108.5 . . ?
C89 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C89' C88 H88C 108.0 . . ?
N87 C88 H88C 108.0 . . ?
C89' C88 H88D 108.0 . . ?
N87 C88 H88D 108.0 . . ?
H88C C88 H88D 107.2 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89' H89D 109.5 . . ?
C88 C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C88 C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C91 C90 N87 114.9(17) . . ?
C91 C90 H90A 108.5 . . ?
N87 C90 H90A 108.5 . . ?
C91 C90 H90B 108.5 . . ?
N87 C90 H90B 108.5 . . ?
H90A C90 H90B 107.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N87 C92 C93 115.3(18) . . ?
N87 C92 H92A 108.5 . . ?
C93 C92 H92A 108.5 . . ?
N87 C92 H92B 108.5 . . ?
C93 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N87 C94 C95 115.7(18) . . ?
N87 C94 H94A 108.4 . . ?
C95 C94 H94A 108.4 . . ?
N87 C94 H94B 108.4 . . ?
C95 C94 H94B 108.4 . . ?
H94A C94 H94B 107.4 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -177.1(10) . . . . ?
C7 C2 C3 C4 2.6(15) . . . . ?
C2 C3 C4 C5 0.0(18) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C2 2.3(19) . . . . ?
C5 C6 C7 C8 179.2(12) . . . . ?
O1 C2 C7 C6 176.0(10) . . . . ?
C3 C2 C7 C6 -3.6(15) . . . . ?
O1 C2 C7 C8 -0.6(15) . . . . ?
C3 C2 C7 C8 179.8(10) . . . . ?
C6 C7 C8 N9 166.8(11) . . . . ?
C2 C7 C8 N9 -16.5(18) . . . . ?
N13 C14 C15 C20 4.0(19) . . . . ?
N13 C14 C15 C16 -177.7(11) . . . . ?
C20 C15 C16 C17 -0.3(18) . . . . ?
C14 C15 C16 C17 -178.7(12) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C14 C15 C20 O21 0.4(18) . . . . ?
C16 C15 C20 O21 -177.9(10) . . . . ?
C14 C15 C20 C19 177.5(11) . . . . ?
C16 C15 C20 C19 -0.7(17) . . . . ?
C18 C19 C20 O21 177.9(12) . . . . ?
C18 C19 C20 C15 0.7(18) . . . . ?
O23 C24 C25 C26 176.3(15) . . . . ?
C29 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
O23 C24 C29 C28 -176.4(12) . . . . ?
C25 C24 C29 C28 0(2) . . . . ?
O23 C24 C29 C30 3(2) . . . . ?
C25 C24 C29 C30 179.4(14) . . . . ?
C27 C28 C29 C24 0(2) . . . . ?
C27 C28 C29 C30 -179.8(15) . . . . ?
C24 C29 C30 N31 7(2) . . . . ?
C28 C29 C30 N31 -173.2(13) . . . . ?
C42 C37 C38 C39 0.2(18) . . . . ?
C36 C37 C38 C39 176.2(12) 3_665 . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C41 -5(2) . . . . ?
C39 C40 C41 C42 2.0(17) . . . . ?
C40 C41 C42 O43 -178.1(9) . . . . ?
C40 C41 C42 C37 2.2(15) . . . . ?
C38 C37 C42 O43 177.1(10) . . . . ?
C36 C37 C42 O43 1.5(15) 3_665 . . . ?
C38 C37 C42 C41 -3.3(15) . . . . ?
C36 C37 C42 C41 -178.9(10) 3_665 . . . ?
C7 C8 N9 N10 -179.1(10) . . . . ?
C7 C8 N9 Dy1 -10.7(16) . . . . ?
O22 C11 N10 N9 -2.4(15) . . . . ?
N12 C11 N10 N9 179.8(10) . . . . ?
C8 N9 N10 C11 -172.4(10) . . . . ?
Dy1 N9 N10 C11 17.7(11) . . . . ?
O22 C11 N12 N13 2.4(16) . . . . ?
N10 C11 N12 N13 -179.8(9) . . . . ?
C15 C14 N13 N12 -178.1(11) . . . . ?
C15 C14 N13 Dy2 13.9(17) . . . . ?
C11 N12 N13 C14 177.0(10) . . . . ?
C11 N12 N13 Dy2 -13.2(12) . . . . ?
C29 C30 N31 N32 179.6(12) . . . . ?
C29 C30 N31 Dy2 5(2) . . . . ?
O44 C33 N32 N31 -2.3(16) . . . . ?
N34 C33 N32 N31 178.0(10) . . . . ?
C30 N31 N32 C33 173.8(11) . . . . ?
Dy2 N31 N32 C33 -10.4(13) . . . . ?
O44 C33 N34 N35 -5.6(17) . . . . ?
N32 C33 N34 N35 174.0(10) . . . . ?
C37 C36 N35 N34 175.7(11) 2_655 . . . ?
C37 C36 N35 Dy3 -17.0(17) 2_655 . . . ?
C33 N34 N35 C36 -170.6(11) . . . . ?
C33 N34 N35 Dy3 20.3(13) . . . . ?
C3 C2 O1 Dy1 -132.6(8) . . . . ?
C7 C2 O1 Dy1 47.8(11) . . . . ?
C3 C2 O1 Dy5 61.5(11) . . . . ?
C7 C2 O1 Dy5 -118.1(8) . . . . ?
C15 C20 O21 Dy2 -32.3(17) . . . . ?
C19 C20 O21 Dy2 150.6(9) . . . . ?
N12 C11 O22 Dy2 11.3(14) . . . . ?
N10 C11 O22 Dy2 -166.4(7) . . . . ?
N12 C11 O22 Dy1 163.0(8) . . . . ?
N10 C11 O22 Dy1 -14.7(13) . . . . ?
C29 C24 O23 Dy2 -36.4(19) . . . . ?
C25 C24 O23 Dy2 147.5(12) . . . . ?
C41 C42 O43 Dy5 61.2(11) . . . . ?
C37 C42 O43 Dy5 -119.2(8) . . . . ?
C41 C42 O43 Dy3 -139.2(7) . . . 3_665 ?
C37 C42 O43 Dy3 40.4(12) . . . 3_665 ?
N34 C33 O44 Dy2 -164.4(8) . . . . ?
N32 C33 O44 Dy2 15.9(14) . . . . ?
N34 C33 O44 Dy3 -12.8(14) . . . . ?
N32 C33 O44 Dy3 167.5(8) . . . . ?
C94 N87 C88 C89' 110(4) . . . . ?
C90 N87 C88 C89' -131(4) . . . . ?
C92 N87 C88 C89' -12(4) . . . . ?
C94 N87 C88 C89 -67(4) . . . . ?
C90 N87 C88 C89 53(4) . . . . ?
C92 N87 C88 C89 172(4) . . . . ?
C94 N87 C90 C91 -168(3) . . . . ?
C88 N87 C90 C91 71(3) . . . . ?
C92 N87 C90 C91 -49(3) . . . . ?
C94 N87 C92 C93 62(4) . . . . ?
C88 N87 C92 C93 -176(4) . . . . ?
C90 N87 C92 C93 -57(4) . . . . ?
C88 N87 C94 C95 -58(4) . . . . ?
C90 N87 C94 C95 -178(3) . . . . ?
C92 N87 C94 C95 63(4) . . . . ?

_refine_diff_density_max         7.486
_refine_diff_density_min         -2.680
_refine_diff_density_rms         0.287






# start Validation Reply Form

_vrf_DIFMX01_shelx               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: These are Fourier truncation ripples near heavy atoms.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Residual Density on     Dy5       4.81 eA-3  
RESPONSE: These are Fourier truncation ripples near heavy atoms.
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.49 eA-3  
RESPONSE: Large residual density is Fourier truncation ripples because of
heavy atoms.
;

_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O80 Check 
RESPONSE: Hydrogen atoms of hydroxyl and amino groups could not been found
from Fourier difference map and were placed on calculated postitions.
Hydrogen atoms of water molecules were not modeled.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor        O52    -   H52A   ..     Please Check 
RESPONSE: The complex crystallizes with large voids in the lattice, which
are occupied with heavily disordered solvent molecules. They were accounted
for, using Squeeze routine from Platon package.
;
# end Validation Reply Form
