# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_aral506
_database_code_depnum_ccdc_archive 'CCDC 1531466'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Gd2 N2 O2'
_chemical_formula_sum            'C56 H68 Gd2 N2 O2'
_chemical_formula_weight         1115.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2316(3)
_cell_length_b                   20.2920(6)
_cell_length_c                   19.8739(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.545(2)
_cell_angle_gamma                90
_cell_volume                     4878.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      28.4540
_cell_measurement_theta_min      3.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2248
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00  -35.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00   61.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   66.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   19.0000   60.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0166412000
_diffrn_orient_matrix_UB_12      -0.0334635000
_diffrn_orient_matrix_UB_13      0.0031612000
_diffrn_orient_matrix_UB_21      -0.0543806000
_diffrn_orient_matrix_UB_22      -0.0100066000
_diffrn_orient_matrix_UB_23      -0.0135441000
_diffrn_orient_matrix_UB_31      0.0142683000
_diffrn_orient_matrix_UB_32      0.0009140000
_diffrn_orient_matrix_UB_33      -0.0333227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7423
_reflns_number_total             9562
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C26(H26a,H26b,H26c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C42(H42a,H42b,H42c),
 C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,
 H46c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.91172(2) 0.42076(2) 0.71001(2) 0.01627(7) Uani 1 1 d . . . . .
Gd2 Gd 0.46618(2) 0.21103(2) 0.57123(2) 0.01628(7) Uani 1 1 d . . . . .
O1 O 0.7902(2) 0.42642(15) 0.61281(14) 0.0221(7) Uani 1 1 d . . . . .
O2 O 0.5788(2) 0.21038(14) 0.67286(14) 0.0216(7) Uani 1 1 d . . . . .
N1 N 0.7963(3) 0.32557(17) 0.71825(17) 0.0187(8) Uani 1 1 d . . . . .
N2 N 0.5824(3) 0.30611(17) 0.56370(17) 0.0177(8) Uani 1 1 d . . . . .
C1 C 0.8078(3) 0.2806(2) 0.7715(2) 0.0187(10) Uani 1 1 d . . . . .
C2 C 0.8879(4) 0.2806(2) 0.8298(2) 0.0220(11) Uani 1 1 d . . . . .
H2 H 0.9415 0.3135 0.8364 0.026 Uiso 1 1 calc R . . . .
C3 C 0.8860(4) 0.2315(2) 0.8770(2) 0.0270(12) Uani 1 1 d . . . . .
H3 H 0.9391 0.2316 0.9156 0.032 Uiso 1 1 calc R . . . .
C4 C 0.8064(4) 0.1811(2) 0.8689(2) 0.0267(12) Uani 1 1 d . . . . .
H4 H 0.8077 0.1485 0.9018 0.032 Uiso 1 1 calc R . . . .
C5 C 0.7265(4) 0.1800(2) 0.8121(2) 0.0241(11) Uani 1 1 d . . . . .
H5 H 0.6731 0.1471 0.8061 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7283(3) 0.2300(2) 0.7639(2) 0.0162(10) Uani 1 1 d . . . . .
C7 C 0.6608(3) 0.2423(2) 0.7004(2) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.7073(3) 0.3024(2) 0.6731(2) 0.0181(10) Uani 1 1 d . . . . .
C9 C 0.6670(3) 0.3308(2) 0.6103(2) 0.0162(10) Uani 1 1 d . . . . .
C10 C 0.7118(3) 0.3914(2) 0.5838(2) 0.0173(10) Uani 1 1 d . . . . .
C11 C 0.6488(4) 0.4015(2) 0.5180(2) 0.0192(10) Uani 1 1 d . . . . .
C12 C 0.6518(4) 0.4500(2) 0.4688(2) 0.0231(11) Uani 1 1 d . . . . .
H12 H 0.7007 0.4852 0.4765 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5807(4) 0.4446(2) 0.4085(2) 0.0271(12) Uani 1 1 d . . . . .
H13 H 0.5811 0.4764 0.3748 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5071(4) 0.3907(2) 0.3980(2) 0.0269(12) Uani 1 1 d . . . . .
H14 H 0.4605 0.3871 0.3566 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5021(4) 0.3431(2) 0.4469(2) 0.0237(11) Uani 1 1 d . . . . .
H15 H 0.4526 0.3082 0.4391 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5731(3) 0.3485(2) 0.5084(2) 0.0180(10) Uani 1 1 d . . . . .
C17 C 0.9199(4) 0.4990(2) 0.8206(2) 0.0259(11) Uani 1 1 d . . . . .
C18 C 0.9273(4) 0.5419(2) 0.7660(2) 0.0284(12) Uani 1 1 d . . . . .
C19 C 0.8257(4) 0.5403(2) 0.7219(2) 0.0257(11) Uani 1 1 d . . . . .
C20 C 0.7546(4) 0.4965(2) 0.7500(2) 0.0220(11) Uani 1 1 d . . . . .
C21 C 0.8119(4) 0.4707(2) 0.8110(2) 0.0240(11) Uani 1 1 d . . . . .
C22 C 1.0045(4) 0.4892(3) 0.8838(3) 0.0501(17) Uani 1 1 d . . . . .
H22A H 0.9944 0.4466 0.9030 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.9949 0.5227 0.9166 0.075 Uiso 1 1 calc GR . . . .
H22C H 1.0776 0.4922 0.8720 0.075 Uiso 1 1 calc GR . . . .
C23 C 1.0187(4) 0.5910(2) 0.7599(3) 0.0476(16) Uani 1 1 d . . . . .
H23A H 1.0825 0.5803 0.7923 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.9938 0.6346 0.7689 0.071 Uiso 1 1 calc GR . . . .
H23C H 1.0376 0.5893 0.7148 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.7991(5) 0.5803(2) 0.6573(3) 0.0383(14) Uani 1 1 d . . . . .
H24A H 0.8634 0.5829 0.6350 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.7767 0.6238 0.6682 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.7401 0.5594 0.6275 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.6366(4) 0.4813(2) 0.7218(3) 0.0344(13) Uani 1 1 d . . . . .
H25A H 0.6264 0.4849 0.6731 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.5887 0.5120 0.7399 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.6191 0.4373 0.7344 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.7647(4) 0.4279(3) 0.8609(3) 0.0420(15) Uani 1 1 d . . . . .
H26A H 0.7109 0.3986 0.8368 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.7301 0.4550 0.8912 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.8229 0.4026 0.8865 0.063 Uiso 1 1 calc GR . . . .
C27 C 1.0820(4) 0.4365(2) 0.6411(2) 0.0267(12) Uani 1 1 d . . . . .
C28 C 1.0295(4) 0.3773(2) 0.6155(2) 0.0228(11) Uani 1 1 d . . . . .
C29 C 1.0469(4) 0.3298(2) 0.6669(2) 0.0261(12) Uani 1 1 d . . . . .
C30 C 1.1095(4) 0.3596(3) 0.7250(2) 0.0269(12) Uani 1 1 d . . . . .
C31 C 1.1314(4) 0.4251(2) 0.7088(2) 0.0263(12) Uani 1 1 d . . . . .
C32 C 1.2114(4) 0.4703(3) 0.7516(3) 0.0554(18) Uani 1 1 d . . . . .
H32A H 1.2036 0.5142 0.7335 0.083 Uiso 1 1 calc GR . . . .
H32B H 1.2856 0.4551 0.7509 0.083 Uiso 1 1 calc GR . . . .
H32C H 1.1959 0.4702 0.7975 0.083 Uiso 1 1 calc GR . . . .
C33 C 1.0837(5) 0.4988(3) 0.5998(3) 0.0489(16) Uani 1 1 d . . . . .
H33A H 1.0100 0.5158 0.5892 0.073 Uiso 1 1 calc GR . . . .
H33B H 1.1123 0.4892 0.5585 0.073 Uiso 1 1 calc GR . . . .
H33C H 1.1301 0.5309 0.6256 0.073 Uiso 1 1 calc GR . . . .
C34 C 0.9749(4) 0.3661(3) 0.5435(2) 0.0450(16) Uani 1 1 d . . . . .
H34A H 0.9272 0.3284 0.5419 0.067 Uiso 1 1 calc GR . . . .
H34B H 1.0305 0.3586 0.5149 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.9323 0.4043 0.5276 0.067 Uiso 1 1 calc GR . . . .
C35 C 1.0130(4) 0.2591(2) 0.6599(3) 0.0505(17) Uani 1 1 d . . . . .
H35A H 1.0001 0.2425 0.7033 0.076 Uiso 1 1 calc GR . . . .
H35B H 1.0708 0.2340 0.6442 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.9465 0.2554 0.6278 0.076 Uiso 1 1 calc GR . . . .
C36 C 1.1568(4) 0.3246(3) 0.7903(3) 0.0573(19) Uani 1 1 d . . . . .
H36A H 1.1473 0.3517 0.8286 0.086 Uiso 1 1 calc GR . . . .
H36B H 1.2341 0.3164 0.7904 0.086 Uiso 1 1 calc GR . . . .
H36C H 1.1189 0.2835 0.7933 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.3136(4) 0.2183(2) 0.6540(3) 0.0305(12) Uani 1 1 d . . . . .
C38 C 0.2561(4) 0.1924(2) 0.5937(3) 0.0345(13) Uani 1 1 d . . . . .
C39 C 0.2494(4) 0.2431(3) 0.5439(3) 0.0301(12) Uani 1 1 d . . . . .
C40 C 0.3032(4) 0.2999(2) 0.5744(2) 0.0233(11) Uani 1 1 d . . . . .
C41 C 0.3436(4) 0.2838(2) 0.6428(2) 0.0234(11) Uani 1 1 d . . . . .
C42 C 0.3365(5) 0.1816(3) 0.7213(3) 0.0585(18) Uani 1 1 d . . . . .
H42A H 0.3419 0.1352 0.7127 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.2772 0.1893 0.7470 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.4047 0.1969 0.7466 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.1937(5) 0.1278(3) 0.5875(4) 0.064(2) Uani 1 1 d . . . . .
H43A H 0.1696 0.1182 0.5403 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.1306 0.1311 0.6108 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.2413 0.0932 0.6074 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.1866(5) 0.2397(3) 0.4724(3) 0.069(2) Uani 1 1 d . . . . .
H44A H 0.2376 0.2333 0.4407 0.103 Uiso 1 1 calc GR . . . .
H44B H 0.1469 0.2802 0.4621 0.103 Uiso 1 1 calc GR . . . .
H44C H 0.1353 0.2036 0.4692 0.103 Uiso 1 1 calc GR . . . .
C45 C 0.3028(4) 0.3677(2) 0.5452(3) 0.0405(14) Uani 1 1 d . . . . .
H45A H 0.3739 0.3878 0.5584 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.2471 0.3937 0.5619 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.2873 0.3653 0.4965 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.4030(4) 0.3306(3) 0.6938(3) 0.0421(15) Uani 1 1 d . . . . .
H46A H 0.4383 0.3064 0.7325 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.3511 0.3612 0.7080 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.4578 0.3543 0.6736 0.063 Uiso 1 1 calc GR . . . .
C47 C 0.5102(4) 0.1486(2) 0.4587(2) 0.0301(12) Uani 1 1 d . . . . .
C48 C 0.4463(4) 0.1043(2) 0.4915(3) 0.0294(12) Uani 1 1 d . . . . .
C49 C 0.5098(4) 0.0845(2) 0.5527(2) 0.0228(11) Uani 1 1 d . . . . .
C50 C 0.6134(4) 0.1165(2) 0.5576(2) 0.0222(11) Uani 1 1 d . . . . .
C51 C 0.6135(4) 0.1561(2) 0.4996(2) 0.0261(11) Uani 1 1 d . . . . .
C52 C 0.4780(5) 0.1740(3) 0.3864(2) 0.0565(19) Uani 1 1 d . . . . .
H52A H 0.4052 0.1927 0.3816 0.085 Uiso 1 1 calc GR . . . .
H52B H 0.4786 0.1382 0.3549 0.085 Uiso 1 1 calc GR . . . .
H52C H 0.5298 0.2071 0.3771 0.085 Uiso 1 1 calc GR . . . .
C53 C 0.3371(4) 0.0738(3) 0.4600(3) 0.0531(18) Uani 1 1 d . . . . .
H53A H 0.3146 0.0416 0.4905 0.080 Uiso 1 1 calc GR . . . .
H53B H 0.3459 0.0530 0.4177 0.080 Uiso 1 1 calc GR . . . .
H53C H 0.2818 0.1076 0.4518 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.4756(5) 0.0360(3) 0.6030(3) 0.0453(15) Uani 1 1 d . . . . .
H54A H 0.5339 0.0316 0.6408 0.068 Uiso 1 1 calc GR . . . .
H54B H 0.4613 -0.0060 0.5813 0.068 Uiso 1 1 calc GR . . . .
H54C H 0.4099 0.0516 0.6189 0.068 Uiso 1 1 calc GR . . . .
C55 C 0.7119(4) 0.1062(3) 0.6118(3) 0.0431(15) Uani 1 1 d . . . . .
H55A H 0.7559 0.1455 0.6167 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.7556 0.0703 0.5989 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.6871 0.0961 0.6542 0.065 Uiso 1 1 calc GR . . . .
C56 C 0.7103(4) 0.1948(3) 0.4832(3) 0.0486(16) Uani 1 1 d . . . . .
H56A H 0.6884 0.2204 0.4429 0.073 Uiso 1 1 calc GR . . . .
H56B H 0.7686 0.1652 0.4759 0.073 Uiso 1 1 calc GR . . . .
H56C H 0.7361 0.2237 0.5205 0.073 Uiso 1 1 calc GR . . . .


_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 2.258(3) . ?
Gd1 N1 2.412(3) . ?
Gd1 C17 2.700(4) . ?
Gd1 C18 2.694(4) . ?
Gd1 C19 2.669(4) . ?
Gd1 C20 2.672(4) . ?
Gd1 C21 2.698(4) . ?
Gd1 C27 2.676(5) . ?
Gd1 C28 2.681(4) . ?
Gd1 C29 2.700(4) . ?
Gd1 C30 2.696(4) . ?
Gd1 C31 2.692(4) . ?
Gd2 O2 2.269(3) . ?
Gd2 N2 2.414(3) . ?
Gd2 C37 2.669(5) . ?
Gd2 C38 2.698(5) . ?
Gd2 C39 2.705(4) . ?
Gd2 C40 2.696(4) . ?
Gd2 C41 2.662(4) . ?
Gd2 C47 2.693(5) . ?
Gd2 C48 2.674(5) . ?
Gd2 C49 2.658(4) . ?
Gd2 C50 2.672(4) . ?
Gd2 C51 2.698(4) . ?
O1 C10 1.262(5) . ?
O2 C7 1.249(5) . ?
N1 C1 1.389(5) . ?
N1 C8 1.387(5) . ?
N2 C9 1.376(5) . ?
N2 C16 1.387(5) . ?
C1 C2 1.402(6) . ?
C1 C6 1.407(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(6) . ?
C6 C7 1.425(6) . ?
C7 C8 1.483(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.474(6) . ?
C10 C11 1.431(6) . ?
C11 C12 1.391(6) . ?
C11 C16 1.415(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(6) . ?
C17 C18 1.405(7) . ?
C17 C21 1.426(6) . ?
C17 C22 1.518(6) . ?
C18 C19 1.410(6) . ?
C18 C23 1.516(6) . ?
C19 C20 1.415(6) . ?
C19 C24 1.513(6) . ?
C20 C21 1.409(6) . ?
C20 C25 1.501(6) . ?
C21 C26 1.497(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.419(6) . ?
C27 C31 1.409(6) . ?
C27 C33 1.509(6) . ?
C28 C29 1.399(6) . ?
C28 C34 1.504(6) . ?
C29 C30 1.422(6) . ?
C29 C35 1.494(6) . ?
C30 C31 1.402(6) . ?
C30 C36 1.517(6) . ?
C31 C32 1.508(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.399(7) . ?
C37 C41 1.405(6) . ?
C37 C42 1.520(7) . ?
C38 C39 1.420(7) . ?
C38 C43 1.513(6) . ?
C39 C40 1.418(6) . ?
C39 C44 1.512(7) . ?
C40 C41 1.415(6) . ?
C40 C45 1.494(6) . ?
C41 C46 1.497(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.412(7) . ?
C47 C51 1.406(6) . ?
C47 C52 1.523(6) . ?
C48 C49 1.401(6) . ?
C48 C53 1.520(6) . ?
C49 C50 1.414(6) . ?
C49 C54 1.505(6) . ?
C50 C51 1.405(6) . ?
C50 C55 1.507(6) . ?
C51 C56 1.496(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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 N1 77.38(11) . . ?
O1 Gd1 C17 127.32(12) . . ?
O1 Gd1 C18 107.69(13) . . ?
O1 Gd1 C19 79.14(13) . . ?
O1 Gd1 C20 79.29(12) . . ?
O1 Gd1 C21 107.74(12) . . ?
O1 Gd1 C27 91.11(13) . . ?
O1 Gd1 C28 76.76(12) . . ?
O1 Gd1 C29 96.87(13) . . ?
O1 Gd1 C30 125.71(13) . . ?
O1 Gd1 C31 121.41(13) . . ?
N1 Gd1 C17 111.50(13) . . ?
N1 Gd1 C18 135.15(13) . . ?
N1 Gd1 C19 118.66(14) . . ?
N1 Gd1 C20 89.23(13) . . ?
N1 Gd1 C21 85.20(13) . . ?
N1 Gd1 C27 129.64(13) . . ?
N1 Gd1 C28 99.51(13) . . ?
N1 Gd1 C29 82.32(13) . . ?
N1 Gd1 C30 98.55(14) . . ?
N1 Gd1 C31 128.44(13) . . ?
C18 Gd1 C17 30.20(14) . . ?
C18 Gd1 C21 50.32(14) . . ?
C18 Gd1 C29 138.22(14) . . ?
C18 Gd1 C30 111.54(15) . . ?
C19 Gd1 C17 50.28(14) . . ?
C19 Gd1 C18 30.48(14) . . ?
C19 Gd1 C20 30.72(13) . . ?
C19 Gd1 C21 50.54(14) . . ?
C19 Gd1 C27 106.50(15) . . ?
C19 Gd1 C28 128.38(14) . . ?
C19 Gd1 C29 156.53(14) . . ?
C19 Gd1 C30 140.14(16) . . ?
C19 Gd1 C31 112.22(15) . . ?
C20 Gd1 C17 50.30(14) . . ?
C20 Gd1 C18 50.35(14) . . ?
C20 Gd1 C21 30.42(13) . . ?
C20 Gd1 C27 137.07(14) . . ?
C20 Gd1 C28 151.95(14) . . ?
C20 Gd1 C29 171.33(14) . . ?
C20 Gd1 C30 154.83(14) . . ?
C20 Gd1 C31 138.30(14) . . ?
C21 Gd1 C17 30.63(13) . . ?
C21 Gd1 C29 149.18(14) . . ?
C27 Gd1 C17 114.13(15) . . ?
C27 Gd1 C18 95.16(15) . . ?
C27 Gd1 C21 143.96(15) . . ?
C27 Gd1 C28 30.73(13) . . ?
C27 Gd1 C29 50.17(14) . . ?
C27 Gd1 C30 50.02(15) . . ?
C27 Gd1 C31 30.43(14) . . ?
C28 Gd1 C17 143.58(14) . . ?
C28 Gd1 C18 125.25(14) . . ?
C28 Gd1 C21 174.20(14) . . ?
C28 Gd1 C29 30.13(13) . . ?
C28 Gd1 C30 50.16(14) . . ?
C28 Gd1 C31 50.45(14) . . ?
C29 Gd1 C17 135.17(14) . . ?
C30 Gd1 C17 104.85(14) . . ?
C30 Gd1 C21 126.05(14) . . ?
C30 Gd1 C29 30.56(13) . . ?
C31 Gd1 C17 94.13(14) . . ?
C31 Gd1 C18 87.97(14) . . ?
C31 Gd1 C21 123.85(14) . . ?
C31 Gd1 C29 50.25(14) . . ?
C31 Gd1 C30 30.17(14) . . ?
O2 Gd2 N2 76.98(11) . . ?
O2 Gd2 C37 80.75(13) . . ?
O2 Gd2 C38 108.60(15) . . ?
O2 Gd2 C39 128.85(13) . . ?
O2 Gd2 C40 109.66(12) . . ?
O2 Gd2 C41 80.98(13) . . ?
O2 Gd2 C47 124.50(13) . . ?
O2 Gd2 C48 120.83(13) . . ?
O2 Gd2 C49 90.56(12) . . ?
O2 Gd2 C50 75.94(12) . . ?
O2 Gd2 C51 95.89(13) . . ?
N2 Gd2 C37 117.79(14) . . ?
N2 Gd2 C38 134.89(13) . . ?
N2 Gd2 C39 111.35(14) . . ?
N2 Gd2 C40 84.92(13) . . ?
N2 Gd2 C41 88.49(13) . . ?
N2 Gd2 C47 97.61(14) . . ?
N2 Gd2 C48 127.82(14) . . ?
N2 Gd2 C49 129.11(13) . . ?
N2 Gd2 C50 98.94(13) . . ?
N2 Gd2 C51 81.47(13) . . ?
C37 Gd2 C38 30.20(15) . . ?
C37 Gd2 C39 49.94(15) . . ?
C37 Gd2 C40 50.31(15) . . ?
C37 Gd2 C47 141.45(16) . . ?
C37 Gd2 C48 113.57(16) . . ?
C37 Gd2 C50 130.22(15) . . ?
C37 Gd2 C51 158.62(15) . . ?
C38 Gd2 C39 30.47(15) . . ?
C40 Gd2 C38 50.51(14) . . ?
C40 Gd2 C39 30.44(14) . . ?
C40 Gd2 C51 147.44(14) . . ?
C41 Gd2 C37 30.55(13) . . ?
C41 Gd2 C38 50.46(14) . . ?
C41 Gd2 C39 50.29(14) . . ?
C41 Gd2 C40 30.61(13) . . ?
C41 Gd2 C47 154.51(15) . . ?
C41 Gd2 C48 139.23(14) . . ?
C41 Gd2 C50 153.37(14) . . ?
C41 Gd2 C51 169.93(14) . . ?
C47 Gd2 C38 112.59(16) . . ?
C47 Gd2 C39 104.89(15) . . ?
C47 Gd2 C40 125.02(14) . . ?
C47 Gd2 C51 30.22(13) . . ?
C48 Gd2 C38 88.85(15) . . ?
C48 Gd2 C39 94.33(14) . . ?
C48 Gd2 C40 123.59(14) . . ?
C48 Gd2 C47 30.50(15) . . ?
C48 Gd2 C51 50.32(14) . . ?
C49 Gd2 C37 108.17(15) . . ?
C49 Gd2 C38 95.94(14) . . ?
C49 Gd2 C39 114.52(15) . . ?
C49 Gd2 C40 144.42(14) . . ?
C49 Gd2 C41 138.59(14) . . ?
C49 Gd2 C47 50.34(14) . . ?
C49 Gd2 C48 30.47(14) . . ?
C49 Gd2 C50 30.77(13) . . ?
C49 Gd2 C51 50.55(14) . . ?
C50 Gd2 C38 126.08(15) . . ?
C50 Gd2 C39 143.82(15) . . ?
C50 Gd2 C40 173.91(14) . . ?
C50 Gd2 C47 50.00(14) . . ?
C50 Gd2 C48 50.32(14) . . ?
C50 Gd2 C51 30.34(13) . . ?
C51 Gd2 C38 139.15(15) . . ?
C51 Gd2 C39 134.80(14) . . ?
C10 O1 Gd1 136.1(3) . . ?
C7 O2 Gd2 136.7(3) . . ?
C1 N1 Gd1 125.7(3) . . ?
C8 N1 Gd1 129.7(3) . . ?
C8 N1 C1 104.6(3) . . ?
C9 N2 Gd2 129.8(3) . . ?
C9 N2 C16 105.9(3) . . ?
C16 N2 Gd2 124.4(3) . . ?
N1 C1 C2 127.5(4) . . ?
N1 C1 C6 114.1(4) . . ?
C2 C1 C6 118.4(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.9(4) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C7 105.5(4) . . ?
C5 C6 C1 122.5(4) . . ?
C5 C6 C7 132.0(4) . . ?
O2 C7 C6 128.2(4) . . ?
O2 C7 C8 126.4(4) . . ?
C6 C7 C8 105.4(4) . . ?
N1 C8 C7 110.4(4) . . ?
N1 C8 C9 125.3(4) . . ?
C9 C8 C7 124.2(4) . . ?
N2 C9 C8 125.6(4) . . ?
N2 C9 C10 110.2(4) . . ?
C8 C9 C10 124.2(4) . . ?
O1 C10 C9 127.2(4) . . ?
O1 C10 C11 127.3(4) . . ?
C11 C10 C9 105.5(4) . . ?
C12 C11 C10 132.7(4) . . ?
C12 C11 C16 121.8(4) . . ?
C16 C11 C10 105.5(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(4) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C11 112.9(4) . . ?
N2 C16 C15 127.8(4) . . ?
C15 C16 C11 119.3(4) . . ?
C18 C17 Gd1 74.7(3) . . ?
C18 C17 C21 108.1(4) . . ?
C18 C17 C22 127.3(5) . . ?
C21 C17 Gd1 74.6(3) . . ?
C21 C17 C22 124.2(5) . . ?
C22 C17 Gd1 122.4(3) . . ?
C17 C18 Gd1 75.1(3) . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 C23 127.0(5) . . ?
C19 C18 Gd1 73.8(2) . . ?
C19 C18 C23 123.9(5) . . ?
C23 C18 Gd1 125.1(3) . . ?
C18 C19 Gd1 75.7(3) . . ?
C18 C19 C20 107.8(4) . . ?
C18 C19 C24 125.0(5) . . ?
C20 C19 Gd1 74.7(3) . . ?
C20 C19 C24 127.2(5) . . ?
C24 C19 Gd1 116.7(3) . . ?
C19 C20 Gd1 74.5(3) . . ?
C19 C20 C25 126.6(4) . . ?
C21 C20 Gd1 75.8(2) . . ?
C21 C20 C19 108.5(4) . . ?
C21 C20 C25 124.9(4) . . ?
C25 C20 Gd1 117.7(3) . . ?
C17 C21 Gd1 74.8(3) . . ?
C17 C21 C26 125.9(5) . . ?
C20 C21 Gd1 73.8(2) . . ?
C20 C21 C17 107.3(4) . . ?
C20 C21 C26 126.5(4) . . ?
C26 C21 Gd1 122.4(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Gd1 74.9(3) . . ?
C28 C27 C33 123.7(5) . . ?
C31 C27 Gd1 75.4(3) . . ?
C31 C27 C28 108.1(4) . . ?
C31 C27 C33 128.1(5) . . ?
C33 C27 Gd1 117.0(3) . . ?
C27 C28 Gd1 74.4(3) . . ?
C27 C28 C34 125.7(5) . . ?
C29 C28 Gd1 75.7(3) . . ?
C29 C28 C27 108.0(4) . . ?
C29 C28 C34 126.1(5) . . ?
C34 C28 Gd1 120.5(3) . . ?
C28 C29 Gd1 74.2(3) . . ?
C28 C29 C30 107.8(4) . . ?
C28 C29 C35 125.7(5) . . ?
C30 C29 Gd1 74.6(3) . . ?
C30 C29 C35 126.3(5) . . ?
C35 C29 Gd1 120.8(3) . . ?
C29 C30 Gd1 74.9(3) . . ?
C29 C30 C36 125.9(5) . . ?
C31 C30 Gd1 74.8(3) . . ?
C31 C30 C29 108.3(4) . . ?
C31 C30 C36 125.4(5) . . ?
C36 C30 Gd1 122.1(3) . . ?
C27 C31 Gd1 74.1(3) . . ?
C27 C31 C32 126.1(5) . . ?
C30 C31 Gd1 75.1(3) . . ?
C30 C31 C27 107.8(4) . . ?
C30 C31 C32 125.2(5) . . ?
C32 C31 Gd1 125.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Gd2 76.1(3) . . ?
C38 C37 C41 109.2(4) . . ?
C38 C37 C42 125.0(5) . . ?
C41 C37 Gd2 74.5(3) . . ?
C41 C37 C42 125.8(5) . . ?
C42 C37 Gd2 117.4(3) . . ?
C37 C38 Gd2 73.7(3) . . ?
C37 C38 C39 107.2(4) . . ?
C37 C38 C43 125.3(5) . . ?
C39 C38 Gd2 75.0(3) . . ?
C39 C38 C43 126.4(5) . . ?
C43 C38 Gd2 126.1(3) . . ?
C38 C39 Gd2 74.5(3) . . ?
C38 C39 C44 126.2(5) . . ?
C40 C39 Gd2 74.4(3) . . ?
C40 C39 C38 108.4(4) . . ?
C40 C39 C44 125.2(5) . . ?
C44 C39 Gd2 121.6(3) . . ?
C39 C40 Gd2 75.2(3) . . ?
C39 C40 C45 127.5(5) . . ?
C41 C40 Gd2 73.4(2) . . ?
C41 C40 C39 107.3(4) . . ?
C41 C40 C45 124.5(4) . . ?
C45 C40 Gd2 124.5(3) . . ?
C37 C41 Gd2 75.0(3) . . ?
C37 C41 C40 107.9(4) . . ?
C37 C41 C46 127.3(5) . . ?
C40 C41 Gd2 76.0(2) . . ?
C40 C41 C46 124.7(5) . . ?
C46 C41 Gd2 117.3(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Gd2 74.0(3) . . ?
C48 C47 C52 124.6(5) . . ?
C51 C47 Gd2 75.1(3) . . ?
C51 C47 C48 108.3(4) . . ?
C51 C47 C52 126.3(5) . . ?
C52 C47 Gd2 124.7(3) . . ?
C47 C48 Gd2 75.5(3) . . ?
C47 C48 C53 125.6(5) . . ?
C49 C48 Gd2 74.1(3) . . ?
C49 C48 C47 108.0(4) . . ?
C49 C48 C53 125.6(5) . . ?
C53 C48 Gd2 124.8(3) . . ?
C48 C49 Gd2 75.4(3) . . ?
C48 C49 C50 107.7(4) . . ?
C48 C49 C54 126.2(5) . . ?
C50 C49 Gd2 75.1(3) . . ?
C50 C49 C54 126.1(4) . . ?
C54 C49 Gd2 117.3(3) . . ?
C49 C50 Gd2 74.1(3) . . ?
C49 C50 C55 126.7(4) . . ?
C51 C50 Gd2 75.9(3) . . ?
C51 C50 C49 108.5(4) . . ?
C51 C50 C55 124.6(4) . . ?
C55 C50 Gd2 120.5(3) . . ?
C47 C51 Gd2 74.7(3) . . ?
C47 C51 C50 107.5(4) . . ?
C47 C51 C56 127.2(5) . . ?
C50 C51 Gd2 73.8(3) . . ?
C50 C51 C56 125.1(5) . . ?
C56 C51 Gd2 120.6(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C10 C9 4.4(7) . . . . ?
Gd1 O1 C10 C11 -174.7(3) . . . . ?
Gd1 N1 C1 C2 -0.8(6) . . . . ?
Gd1 N1 C1 C6 179.2(3) . . . . ?
Gd1 N1 C8 C7 -179.3(3) . . . . ?
Gd1 N1 C8 C9 1.4(6) . . . . ?
Gd1 C17 C18 C19 66.9(3) . . . . ?
Gd1 C17 C18 C23 -123.0(5) . . . . ?
Gd1 C17 C21 C20 -67.2(3) . . . . ?
Gd1 C17 C21 C26 119.3(5) . . . . ?
Gd1 C18 C19 C20 68.5(3) . . . . ?
Gd1 C18 C19 C24 -112.8(4) . . . . ?
Gd1 C19 C20 C21 68.9(3) . . . . ?
Gd1 C19 C20 C25 -113.3(5) . . . . ?
Gd1 C20 C21 C17 67.9(3) . . . . ?
Gd1 C20 C21 C26 -118.6(5) . . . . ?
Gd1 C27 C28 C29 -68.9(3) . . . . ?
Gd1 C27 C28 C34 116.7(5) . . . . ?
Gd1 C27 C31 C30 68.1(3) . . . . ?
Gd1 C27 C31 C32 -122.6(5) . . . . ?
Gd1 C28 C29 C30 -67.6(3) . . . . ?
Gd1 C28 C29 C35 116.8(5) . . . . ?
Gd1 C29 C30 C31 -67.9(3) . . . . ?
Gd1 C29 C30 C36 119.0(4) . . . . ?
Gd1 C30 C31 C27 -67.5(3) . . . . ?
Gd1 C30 C31 C32 123.1(5) . . . . ?
Gd2 O2 C7 C6 -173.2(3) . . . . ?
Gd2 O2 C7 C8 7.7(7) . . . . ?
Gd2 N2 C9 C8 3.2(6) . . . . ?
Gd2 N2 C9 C10 -178.2(3) . . . . ?
Gd2 N2 C16 C11 177.9(3) . . . . ?
Gd2 N2 C16 C15 -3.8(6) . . . . ?
Gd2 C37 C38 C39 -68.2(3) . . . . ?
Gd2 C37 C38 C43 123.0(5) . . . . ?
Gd2 C37 C41 C40 69.5(3) . . . . ?
Gd2 C37 C41 C46 -113.1(5) . . . . ?
Gd2 C38 C39 C40 -67.3(3) . . . . ?
Gd2 C38 C39 C44 118.1(5) . . . . ?
Gd2 C39 C40 C41 -66.9(3) . . . . ?
Gd2 C39 C40 C45 122.4(5) . . . . ?
Gd2 C40 C41 C37 -68.8(3) . . . . ?
Gd2 C40 C41 C46 113.7(4) . . . . ?
Gd2 C47 C48 C49 -67.6(3) . . . . ?
Gd2 C47 C48 C53 122.6(5) . . . . ?
Gd2 C47 C51 C50 67.0(3) . . . . ?
Gd2 C47 C51 C56 -117.1(5) . . . . ?
Gd2 C48 C49 C50 -68.8(3) . . . . ?
Gd2 C48 C49 C54 113.3(5) . . . . ?
Gd2 C49 C50 C51 -68.8(3) . . . . ?
Gd2 C49 C50 C55 116.5(4) . . . . ?
Gd2 C50 C51 C47 -67.6(3) . . . . ?
Gd2 C50 C51 C56 116.4(5) . . . . ?
O1 C10 C11 C12 -1.0(8) . . . . ?
O1 C10 C11 C16 178.7(4) . . . . ?
O2 C7 C8 N1 178.2(4) . . . . ?
O2 C7 C8 C9 -2.5(7) . . . . ?
N1 C1 C2 C3 -179.8(4) . . . . ?
N1 C1 C6 C5 179.9(4) . . . . ?
N1 C1 C6 C7 1.0(5) . . . . ?
N1 C8 C9 N2 176.3(4) . . . . ?
N1 C8 C9 C10 -2.0(7) . . . . ?
N2 C9 C10 O1 -179.3(4) . . . . ?
N2 C9 C10 C11 -0.1(5) . . . . ?
C1 N1 C8 C7 1.6(5) . . . . ?
C1 N1 C8 C9 -177.8(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 O2 -179.2(4) . . . . ?
C1 C6 C7 C8 0.1(5) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C1 C6 C7 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
C5 C6 C7 O2 2.0(8) . . . . ?
C5 C6 C7 C8 -178.7(5) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C6 C7 C8 N1 -1.0(5) . . . . ?
C6 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 N2 -2.9(7) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
C8 N1 C1 C2 178.4(4) . . . . ?
C8 N1 C1 C6 -1.6(5) . . . . ?
C8 C9 C10 O1 -0.8(7) . . . . ?
C8 C9 C10 C11 178.5(4) . . . . ?
C9 N2 C16 C11 -1.1(5) . . . . ?
C9 N2 C16 C15 177.2(4) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
C9 C10 C11 C16 -0.6(4) . . . . ?
C10 C11 C12 C13 178.0(4) . . . . ?
C10 C11 C16 N2 1.0(5) . . . . ?
C10 C11 C16 C15 -177.4(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C11 C16 N2 -179.2(4) . . . . ?
C12 C11 C16 C15 2.4(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 N2 -179.3(4) . . . . ?
C14 C15 C16 C11 -1.1(6) . . . . ?
C16 N2 C9 C8 -177.9(4) . . . . ?
C16 N2 C9 C10 0.7(5) . . . . ?
C16 C11 C12 C13 -1.7(7) . . . . ?
C17 C18 C19 Gd1 -67.8(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C17 C18 C19 C24 179.3(4) . . . . ?
C18 C17 C21 Gd1 67.7(3) . . . . ?
C18 C17 C21 C20 0.5(5) . . . . ?
C18 C17 C21 C26 -173.0(4) . . . . ?
C18 C19 C20 Gd1 -69.2(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C18 C19 C20 C25 177.5(4) . . . . ?
C19 C20 C21 Gd1 -68.0(3) . . . . ?
C19 C20 C21 C17 -0.2(5) . . . . ?
C19 C20 C21 C26 173.4(5) . . . . ?
C21 C17 C18 Gd1 -67.7(3) . . . . ?
C21 C17 C18 C19 -0.7(5) . . . . ?
C21 C17 C18 C23 169.3(5) . . . . ?
C22 C17 C18 Gd1 119.3(5) . . . . ?
C22 C17 C18 C19 -173.7(4) . . . . ?
C22 C17 C18 C23 -3.7(8) . . . . ?
C22 C17 C21 Gd1 -119.0(4) . . . . ?
C22 C17 C21 C20 173.8(4) . . . . ?
C22 C17 C21 C26 0.3(7) . . . . ?
C23 C18 C19 Gd1 121.7(4) . . . . ?
C23 C18 C19 C20 -169.8(4) . . . . ?
C23 C18 C19 C24 8.9(7) . . . . ?
C24 C19 C20 Gd1 112.2(5) . . . . ?
C24 C19 C20 C21 -178.9(4) . . . . ?
C24 C19 C20 C25 -1.1(8) . . . . ?
C25 C20 C21 Gd1 114.1(4) . . . . ?
C25 C20 C21 C17 -178.0(4) . . . . ?
C25 C20 C21 C26 -4.5(7) . . . . ?
C27 C28 C29 Gd1 68.0(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C28 C29 C35 -175.1(4) . . . . ?
C28 C27 C31 Gd1 -68.3(3) . . . . ?
C28 C27 C31 C30 -0.2(5) . . . . ?
C28 C27 C31 C32 169.1(4) . . . . ?
C28 C29 C30 Gd1 67.3(3) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C28 C29 C30 C36 -173.7(4) . . . . ?
C29 C30 C31 Gd1 68.0(3) . . . . ?
C29 C30 C31 C27 0.5(5) . . . . ?
C29 C30 C31 C32 -169.0(4) . . . . ?
C31 C27 C28 Gd1 68.7(3) . . . . ?
C31 C27 C28 C29 -0.1(5) . . . . ?
C31 C27 C28 C34 -174.6(4) . . . . ?
C33 C27 C28 Gd1 -112.6(4) . . . . ?
C33 C27 C28 C29 178.5(4) . . . . ?
C33 C27 C28 C34 4.1(7) . . . . ?
C33 C27 C31 Gd1 113.0(5) . . . . ?
C33 C27 C31 C30 -178.8(5) . . . . ?
C33 C27 C31 C32 -9.5(8) . . . . ?
C34 C28 C29 Gd1 -117.5(5) . . . . ?
C34 C28 C29 C30 174.9(4) . . . . ?
C34 C28 C29 C35 -0.7(8) . . . . ?
C35 C29 C30 Gd1 -117.1(5) . . . . ?
C35 C29 C30 C31 175.0(4) . . . . ?
C35 C29 C30 C36 1.9(7) . . . . ?
C36 C30 C31 Gd1 -118.9(4) . . . . ?
C36 C30 C31 C27 173.6(4) . . . . ?
C36 C30 C31 C32 4.2(7) . . . . ?
C37 C38 C39 Gd2 67.3(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C38 C39 C44 -174.6(5) . . . . ?
C38 C37 C41 Gd2 -68.8(3) . . . . ?
C38 C37 C41 C40 0.7(5) . . . . ?
C38 C37 C41 C46 178.1(5) . . . . ?
C38 C39 C40 Gd2 67.4(3) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C38 C39 C40 C45 -170.2(4) . . . . ?
C39 C40 C41 Gd2 68.1(3) . . . . ?
C39 C40 C41 C37 -0.7(5) . . . . ?
C39 C40 C41 C46 -178.2(4) . . . . ?
C41 C37 C38 Gd2 67.8(3) . . . . ?
C41 C37 C38 C39 -0.4(5) . . . . ?
C41 C37 C38 C43 -169.2(4) . . . . ?
C42 C37 C38 Gd2 -114.0(5) . . . . ?
C42 C37 C38 C39 177.9(5) . . . . ?
C42 C37 C38 C43 9.1(8) . . . . ?
C42 C37 C41 Gd2 112.9(5) . . . . ?
C42 C37 C41 C40 -177.6(5) . . . . ?
C42 C37 C41 C46 -0.2(8) . . . . ?
C43 C38 C39 Gd2 -124.1(5) . . . . ?
C43 C38 C39 C40 168.6(5) . . . . ?
C43 C38 C39 C44 -6.0(8) . . . . ?
C44 C39 C40 Gd2 -118.0(5) . . . . ?
C44 C39 C40 C41 175.1(4) . . . . ?
C44 C39 C40 C45 4.4(8) . . . . ?
C45 C40 C41 Gd2 -120.8(4) . . . . ?
C45 C40 C41 C37 170.3(4) . . . . ?
C45 C40 C41 C46 -7.1(7) . . . . ?
C47 C48 C49 Gd2 68.5(3) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C47 C48 C49 C54 -178.2(5) . . . . ?
C48 C47 C51 Gd2 -67.1(3) . . . . ?
C48 C47 C51 C50 -0.1(5) . . . . ?
C48 C47 C51 C56 175.8(5) . . . . ?
C48 C49 C50 Gd2 69.0(3) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C48 C49 C50 C55 -174.6(4) . . . . ?
C49 C50 C51 Gd2 67.6(3) . . . . ?
C49 C50 C51 C47 -0.1(5) . . . . ?
C49 C50 C51 C56 -176.1(4) . . . . ?
C51 C47 C48 Gd2 67.9(3) . . . . ?
C51 C47 C48 C49 0.2(5) . . . . ?
C51 C47 C48 C53 -169.5(4) . . . . ?
C52 C47 C48 Gd2 -121.4(5) . . . . ?
C52 C47 C48 C49 171.0(4) . . . . ?
C52 C47 C48 C53 1.2(8) . . . . ?
C52 C47 C51 Gd2 122.3(5) . . . . ?
C52 C47 C51 C50 -170.7(4) . . . . ?
C52 C47 C51 C56 5.2(8) . . . . ?
C53 C48 C49 Gd2 -121.7(5) . . . . ?
C53 C48 C49 C50 169.5(4) . . . . ?
C53 C48 C49 C54 -8.4(8) . . . . ?
C54 C49 C50 Gd2 -113.1(5) . . . . ?
C54 C49 C50 C51 178.1(4) . . . . ?
C54 C49 C50 C55 3.3(8) . . . . ?
C55 C50 C51 Gd2 -117.5(4) . . . . ?
C55 C50 C51 C47 174.8(4) . . . . ?
C55 C50 C51 C56 -1.1(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_aral511
_database_code_depnum_ccdc_archive 'CCDC 1531467'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Dy2 N2 O2'
_chemical_formula_sum            'C56 H68 Dy2 N2 O2'
_chemical_formula_weight         1126.12
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     Dy
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1568(3)
_cell_length_b                   20.2075(4)
_cell_length_c                   19.9643(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.553(2)
_cell_angle_gamma                90
_cell_volume                     4849.85(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.9130
_cell_measurement_theta_min      3.6800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2264
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21399
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   39.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00  -35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00  -50.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000 -150.0000 37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0141117000
_diffrn_orient_matrix_UB_12      -0.0289630000
_diffrn_orient_matrix_UB_13      -0.0168851000
_diffrn_orient_matrix_UB_21      0.0532753000
_diffrn_orient_matrix_UB_22      0.0134377000
_diffrn_orient_matrix_UB_23      -0.0021165000
_diffrn_orient_matrix_UB_31      0.0210932000
_diffrn_orient_matrix_UB_32      -0.0145737000
_diffrn_orient_matrix_UB_33      0.0316434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7822
_reflns_number_total             9501
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C26(H26a,H26b,H26c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C42(H42a,H42b,H42c),
 C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,
 H46c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.91080(2) 0.41938(2) 0.70960(2) 0.01719(6) Uani 1 1 d . . . . .
Dy2 Dy 0.46666(2) 0.21050(2) 0.57209(2) 0.01702(6) Uani 1 1 d . . . . .
O1 O 0.7910(2) 0.42561(12) 0.61333(15) 0.0216(7) Uani 1 1 d . . . . .
O2 O 0.5780(2) 0.20847(12) 0.67250(14) 0.0217(7) Uani 1 1 d . . . . .
N1 N 0.7971(3) 0.32422(15) 0.71858(17) 0.0187(8) Uani 1 1 d . . . . .
N2 N 0.5808(3) 0.30523(15) 0.56424(17) 0.0192(8) Uani 1 1 d . . . . .
C1 C 0.8087(4) 0.27924(18) 0.7719(2) 0.0203(10) Uani 1 1 d . . . . .
C2 C 0.8888(4) 0.2796(2) 0.8293(2) 0.0235(10) Uani 1 1 d . . . . .
H2 H 0.9427 0.3126 0.8357 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8866(4) 0.2298(2) 0.8767(2) 0.0286(11) Uani 1 1 d . . . . .
H3 H 0.9402 0.2296 0.9151 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8059(4) 0.1797(2) 0.8686(2) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.8061 0.1470 0.9013 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7271(4) 0.17923(19) 0.8122(2) 0.0253(10) Uani 1 1 d . . . . .
H5 H 0.6733 0.1462 0.8064 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7279(3) 0.22872(18) 0.7634(2) 0.0188(9) Uani 1 1 d . . . . .
C7 C 0.6606(4) 0.24109(18) 0.7001(2) 0.0185(9) Uani 1 1 d . . . . .
C8 C 0.7073(3) 0.30143(18) 0.6730(2) 0.0181(9) Uani 1 1 d . . . . .
C9 C 0.6669(3) 0.32976(18) 0.6106(2) 0.0168(9) Uani 1 1 d . . . . .
C10 C 0.7123(3) 0.39075(18) 0.5842(2) 0.0179(9) Uani 1 1 d . . . . .
C11 C 0.6484(4) 0.40092(18) 0.5191(2) 0.0200(10) Uani 1 1 d . . . . .
C12 C 0.6515(4) 0.4497(2) 0.4697(2) 0.0254(10) Uani 1 1 d . . . . .
H12 H 0.7007 0.4851 0.4773 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5811(4) 0.4444(2) 0.4102(2) 0.0307(11) Uani 1 1 d . . . . .
H13 H 0.5819 0.4765 0.3769 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5069(4) 0.3906(2) 0.3990(2) 0.0317(11) Uani 1 1 d . . . . .
H14 H 0.4609 0.3872 0.3576 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5006(4) 0.3430(2) 0.4475(2) 0.0257(10) Uani 1 1 d . . . . .
H15 H 0.4502 0.3083 0.4395 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5725(3) 0.34819(19) 0.5096(2) 0.0207(10) Uani 1 1 d . . . . .
C17 C 0.9183(4) 0.4958(2) 0.8202(2) 0.0306(11) Uani 1 1 d . . . . .
C18 C 0.9282(4) 0.53946(19) 0.7658(2) 0.0280(11) Uani 1 1 d . . . . .
C19 C 0.8268(4) 0.53853(19) 0.7216(2) 0.0267(11) Uani 1 1 d . . . . .
C20 C 0.7528(4) 0.49424(19) 0.7486(2) 0.0236(10) Uani 1 1 d . . . . .
C21 C 0.8108(4) 0.46837(19) 0.8090(2) 0.0245(10) Uani 1 1 d . . . . .
C22 C 1.0034(4) 0.4861(2) 0.8829(3) 0.0485(15) Uani 1 1 d . . . . .
H22A H 0.9973 0.4420 0.8999 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.9903 0.5174 0.9169 0.073 Uiso 1 1 calc GR . . . .
H22C H 1.0768 0.4926 0.8717 0.073 Uiso 1 1 calc GR . . . .
C23 C 1.0200(4) 0.5888(2) 0.7611(3) 0.0520(17) Uani 1 1 d . . . . .
H23A H 1.0846 0.5767 0.7925 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.9957 0.6321 0.7720 0.078 Uiso 1 1 calc GR . . . .
H23C H 1.0381 0.5887 0.7159 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.8008(5) 0.5795(2) 0.6576(3) 0.0422(14) Uani 1 1 d . . . . .
H24A H 0.8666 0.5836 0.6366 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.7759 0.6226 0.6687 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.7435 0.5581 0.6269 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.6342(4) 0.4806(2) 0.7196(3) 0.0365(13) Uani 1 1 d . . . . .
H25A H 0.6247 0.4857 0.6713 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.5866 0.5113 0.7383 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.6152 0.4363 0.7307 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.7609(4) 0.4245(2) 0.8584(3) 0.0417(14) Uani 1 1 d . . . . .
H26A H 0.7066 0.3956 0.8338 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.7259 0.4516 0.8887 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.8186 0.3986 0.8840 0.063 Uiso 1 1 calc GR . . . .
C27 C 1.0796(4) 0.4360(2) 0.6423(2) 0.0270(11) Uani 1 1 d . . . . .
C28 C 1.0277(4) 0.3770(2) 0.6158(2) 0.0259(10) Uani 1 1 d . . . . .
C29 C 1.0447(4) 0.32889(19) 0.6671(3) 0.0276(11) Uani 1 1 d . . . . .
C30 C 1.1069(4) 0.3576(2) 0.7251(2) 0.0296(11) Uani 1 1 d . . . . .
C31 C 1.1302(4) 0.4235(2) 0.7090(3) 0.0289(11) Uani 1 1 d . . . . .
C32 C 1.2115(4) 0.4680(3) 0.7530(3) 0.0577(17) Uani 1 1 d . . . . .
H32A H 1.2081 0.5118 0.7342 0.086 Uiso 1 1 calc GR . . . .
H32B H 1.2855 0.4508 0.7548 0.086 Uiso 1 1 calc GR . . . .
H32C H 1.1922 0.4696 0.7979 0.086 Uiso 1 1 calc GR . . . .
C33 C 1.0845(5) 0.4990(2) 0.6016(3) 0.0541(17) Uani 1 1 d . . . . .
H33A H 1.0110 0.5168 0.5902 0.081 Uiso 1 1 calc GR . . . .
H33B H 1.1145 0.4892 0.5608 0.081 Uiso 1 1 calc GR . . . .
H33C H 1.1313 0.5307 0.6279 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.9737(4) 0.3656(3) 0.5446(3) 0.0523(15) Uani 1 1 d . . . . .
H34A H 0.9259 0.3277 0.5430 0.078 Uiso 1 1 calc GR . . . .
H34B H 1.0298 0.3580 0.5164 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.9306 0.4038 0.5286 0.078 Uiso 1 1 calc GR . . . .
C35 C 1.0103(5) 0.2576(2) 0.6594(3) 0.0569(19) Uani 1 1 d . . . . .
H35A H 0.9949 0.2409 0.7020 0.085 Uiso 1 1 calc GR . . . .
H35B H 1.0693 0.2322 0.6448 0.085 Uiso 1 1 calc GR . . . .
H35C H 0.9447 0.2540 0.6262 0.085 Uiso 1 1 calc GR . . . .
C36 C 1.1551(4) 0.3224(3) 0.7887(3) 0.0614(18) Uani 1 1 d . . . . .
H36A H 1.1492 0.3502 0.8271 0.092 Uiso 1 1 calc GR . . . .
H36B H 1.2319 0.3125 0.7873 0.092 Uiso 1 1 calc GR . . . .
H36C H 1.1150 0.2820 0.7926 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.3163(4) 0.2162(2) 0.6549(3) 0.0328(12) Uani 1 1 d . . . . .
C38 C 0.2581(4) 0.1915(2) 0.5945(3) 0.0376(13) Uani 1 1 d . . . . .
C39 C 0.2506(4) 0.2419(2) 0.5448(3) 0.0364(13) Uani 1 1 d . . . . .
C40 C 0.3047(4) 0.29826(19) 0.5762(2) 0.0267(11) Uani 1 1 d . . . . .
C41 C 0.3462(4) 0.28269(19) 0.6434(3) 0.0272(11) Uani 1 1 d . . . . .
C42 C 0.3388(5) 0.1795(3) 0.7214(3) 0.0590(18) Uani 1 1 d . . . . .
H42A H 0.3634 0.1354 0.7136 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.2719 0.1775 0.7415 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.3955 0.2022 0.7514 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.1942(4) 0.1267(2) 0.5885(4) 0.071(2) Uani 1 1 d . . . . .
H43A H 0.1698 0.1170 0.5415 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.1308 0.1304 0.6117 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.2416 0.0918 0.6084 0.107 Uiso 1 1 calc GR . . . .
C44 C 0.1864(5) 0.2395(3) 0.4740(3) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.2339 0.2234 0.4433 0.101 Uiso 1 1 calc GR . . . .
H44B H 0.1607 0.2831 0.4606 0.101 Uiso 1 1 calc GR . . . .
H44C H 0.1238 0.2104 0.4733 0.101 Uiso 1 1 calc GR . . . .
C45 C 0.3037(4) 0.3679(2) 0.5470(3) 0.0456(15) Uani 1 1 d . . . . .
H45A H 0.3746 0.3884 0.5609 0.068 Uiso 1 1 calc GR . . . .
H45B H 0.2466 0.3934 0.5632 0.068 Uiso 1 1 calc GR . . . .
H45C H 0.2892 0.3656 0.4985 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.4052(4) 0.3290(2) 0.6954(3) 0.0481(15) Uani 1 1 d . . . . .
H46A H 0.4412 0.3040 0.7333 0.072 Uiso 1 1 calc GR . . . .
H46B H 0.3523 0.3588 0.7103 0.072 Uiso 1 1 calc GR . . . .
H46C H 0.4597 0.3538 0.6758 0.072 Uiso 1 1 calc GR . . . .
C47 C 0.5087(4) 0.1494(2) 0.4597(2) 0.0313(12) Uani 1 1 d . . . . .
C48 C 0.4454(4) 0.1044(2) 0.4925(3) 0.0295(11) Uani 1 1 d . . . . .
C49 C 0.5111(4) 0.08484(19) 0.5534(2) 0.0262(11) Uani 1 1 d . . . . .
C50 C 0.6147(4) 0.11730(19) 0.5572(2) 0.0232(10) Uani 1 1 d . . . . .
C51 C 0.6124(4) 0.15756(19) 0.4994(2) 0.0247(11) Uani 1 1 d . . . . .
C52 C 0.4748(5) 0.1752(3) 0.3883(3) 0.0618(19) Uani 1 1 d . . . . .
H52A H 0.4016 0.1939 0.3843 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.4748 0.1394 0.3567 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.5265 0.2085 0.3787 0.093 Uiso 1 1 calc GR . . . .
C53 C 0.3350(4) 0.0739(2) 0.4616(3) 0.0588(18) Uani 1 1 d . . . . .
H53A H 0.3107 0.0433 0.4932 0.088 Uiso 1 1 calc GR . . . .
H53B H 0.3442 0.0509 0.4207 0.088 Uiso 1 1 calc GR . . . .
H53C H 0.2804 0.1082 0.4514 0.088 Uiso 1 1 calc GR . . . .
C54 C 0.4778(5) 0.0360(2) 0.6038(3) 0.0494(16) Uani 1 1 d . . . . .
H54A H 0.5369 0.0317 0.6412 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.4633 -0.0062 0.5823 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.4119 0.0515 0.6200 0.074 Uiso 1 1 calc GR . . . .
C55 C 0.7144(4) 0.1074(2) 0.6104(3) 0.0441(14) Uani 1 1 d . . . . .
H55A H 0.7551 0.1482 0.6175 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.7615 0.0739 0.5958 0.066 Uiso 1 1 calc GR . . . .
H55C H 0.6905 0.0938 0.6521 0.066 Uiso 1 1 calc GR . . . .
C56 C 0.7087(4) 0.1968(2) 0.4828(3) 0.0458(15) Uani 1 1 d . . . . .
H56A H 0.6865 0.2213 0.4418 0.069 Uiso 1 1 calc GR . . . .
H56B H 0.7685 0.1675 0.4767 0.069 Uiso 1 1 calc GR . . . .
H56C H 0.7330 0.2270 0.5191 0.069 Uiso 1 1 calc GR . . . .


_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 2.236(3) . ?
Dy1 N1 2.391(3) . ?
Dy1 C17 2.684(4) . ?
Dy1 C18 2.669(4) . ?
Dy1 C19 2.640(4) . ?
Dy1 C20 2.651(4) . ?
Dy1 C21 2.667(4) . ?
Dy1 C27 2.637(4) . ?
Dy1 C28 2.655(4) . ?
Dy1 C29 2.669(4) . ?
Dy1 C30 2.668(4) . ?
Dy1 C31 2.671(4) . ?
Dy2 O2 2.246(3) . ?
Dy2 N2 2.383(3) . ?
Dy2 C37 2.644(4) . ?
Dy2 C38 2.667(5) . ?
Dy2 C39 2.678(5) . ?
Dy2 C40 2.660(4) . ?
Dy2 C41 2.631(4) . ?
Dy2 C47 2.676(4) . ?
Dy2 C48 2.658(4) . ?
Dy2 C49 2.634(4) . ?
Dy2 C50 2.652(4) . ?
Dy2 C51 2.675(4) . ?
O1 C10 1.259(5) . ?
O2 C7 1.257(5) . ?
N1 C1 1.391(5) . ?
N1 C8 1.392(5) . ?
N2 C9 1.383(5) . ?
N2 C16 1.386(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.409(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(5) . ?
C6 C7 1.422(6) . ?
C7 C8 1.481(5) . ?
C8 C9 1.391(6) . ?
C9 C10 1.480(5) . ?
C10 C11 1.425(6) . ?
C11 C12 1.401(5) . ?
C11 C16 1.404(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(6) . ?
C17 C18 1.417(6) . ?
C17 C21 1.407(6) . ?
C17 C22 1.514(6) . ?
C18 C19 1.405(6) . ?
C18 C23 1.509(6) . ?
C19 C20 1.430(6) . ?
C19 C24 1.516(6) . ?
C20 C21 1.403(6) . ?
C20 C25 1.497(6) . ?
C21 C26 1.519(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.415(6) . ?
C27 C31 1.403(6) . ?
C27 C33 1.515(6) . ?
C28 C29 1.405(6) . ?
C28 C34 1.493(6) . ?
C29 C30 1.409(6) . ?
C29 C35 1.503(6) . ?
C30 C31 1.409(6) . ?
C30 C36 1.497(6) . ?
C31 C32 1.516(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.398(7) . ?
C37 C41 1.419(6) . ?
C37 C42 1.510(7) . ?
C38 C39 1.416(7) . ?
C38 C43 1.517(6) . ?
C39 C40 1.414(6) . ?
C39 C44 1.510(7) . ?
C40 C41 1.397(6) . ?
C40 C45 1.522(6) . ?
C41 C46 1.498(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.414(6) . ?
C47 C51 1.395(6) . ?
C47 C52 1.515(6) . ?
C48 C49 1.408(6) . ?
C48 C53 1.522(6) . ?
C49 C50 1.412(6) . ?
C49 C54 1.506(6) . ?
C50 C51 1.410(6) . ?
C50 C55 1.502(6) . ?
C51 C56 1.492(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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 N1 78.44(11) . . ?
O1 Dy1 C17 127.78(12) . . ?
O1 Dy1 C18 108.13(13) . . ?
O1 Dy1 C19 79.37(13) . . ?
O1 Dy1 C20 79.20(12) . . ?
O1 Dy1 C21 107.92(12) . . ?
O1 Dy1 C27 90.68(13) . . ?
O1 Dy1 C28 76.15(12) . . ?
O1 Dy1 C29 96.63(13) . . ?
O1 Dy1 C30 125.63(13) . . ?
O1 Dy1 C31 121.17(13) . . ?
N1 Dy1 C17 110.50(13) . . ?
N1 Dy1 C18 135.26(12) . . ?
N1 Dy1 C19 119.41(13) . . ?
N1 Dy1 C20 89.12(12) . . ?
N1 Dy1 C21 84.83(12) . . ?
N1 Dy1 C27 130.07(12) . . ?
N1 Dy1 C28 99.77(12) . . ?
N1 Dy1 C29 81.94(12) . . ?
N1 Dy1 C30 97.57(13) . . ?
N1 Dy1 C31 127.93(12) . . ?
C18 Dy1 C17 30.70(13) . . ?
C18 Dy1 C29 137.96(14) . . ?
C18 Dy1 C31 87.53(14) . . ?
C19 Dy1 C17 50.72(14) . . ?
C19 Dy1 C18 30.69(14) . . ?
C19 Dy1 C20 31.37(12) . . ?
C19 Dy1 C21 50.85(13) . . ?
C19 Dy1 C28 127.80(14) . . ?
C19 Dy1 C29 156.35(13) . . ?
C19 Dy1 C30 140.10(15) . . ?
C19 Dy1 C31 111.83(14) . . ?
C20 Dy1 C17 50.77(14) . . ?
C20 Dy1 C18 51.18(13) . . ?
C20 Dy1 C21 30.60(13) . . ?
C20 Dy1 C28 151.44(14) . . ?
C20 Dy1 C29 170.76(13) . . ?
C20 Dy1 C30 155.08(15) . . ?
C20 Dy1 C31 138.70(13) . . ?
C21 Dy1 C17 30.48(13) . . ?
C21 Dy1 C18 50.65(13) . . ?
C21 Dy1 C29 149.08(14) . . ?
C21 Dy1 C30 125.87(14) . . ?
C21 Dy1 C31 123.94(14) . . ?
C27 Dy1 C17 114.32(15) . . ?
C27 Dy1 C18 94.55(13) . . ?
C27 Dy1 C19 105.70(13) . . ?
C27 Dy1 C20 136.86(13) . . ?
C27 Dy1 C21 143.84(14) . . ?
C27 Dy1 C28 31.02(13) . . ?
C27 Dy1 C29 50.78(12) . . ?
C27 Dy1 C30 50.87(14) . . ?
C27 Dy1 C31 30.66(14) . . ?
C28 Dy1 C17 144.01(14) . . ?
C28 Dy1 C18 124.94(13) . . ?
C28 Dy1 C21 174.49(14) . . ?
C28 Dy1 C29 30.60(13) . . ?
C28 Dy1 C30 50.80(14) . . ?
C28 Dy1 C31 50.73(14) . . ?
C29 Dy1 C17 135.05(15) . . ?
C29 Dy1 C31 50.43(13) . . ?
C30 Dy1 C17 104.69(15) . . ?
C30 Dy1 C18 111.30(15) . . ?
C30 Dy1 C29 30.63(14) . . ?
C30 Dy1 C31 30.60(13) . . ?
C31 Dy1 C17 94.26(14) . . ?
O2 Dy2 N2 78.11(11) . . ?
O2 Dy2 C37 79.83(14) . . ?
O2 Dy2 C38 108.03(15) . . ?
O2 Dy2 C39 128.94(13) . . ?
O2 Dy2 C40 109.57(13) . . ?
O2 Dy2 C41 80.63(13) . . ?
O2 Dy2 C47 125.12(13) . . ?
O2 Dy2 C48 120.71(12) . . ?
O2 Dy2 C49 89.99(12) . . ?
O2 Dy2 C50 76.00(12) . . ?
O2 Dy2 C51 96.74(13) . . ?
N2 Dy2 C37 118.00(13) . . ?
N2 Dy2 C38 134.75(12) . . ?
N2 Dy2 C39 111.03(14) . . ?
N2 Dy2 C40 84.68(12) . . ?
N2 Dy2 C41 88.08(12) . . ?
N2 Dy2 C47 97.45(13) . . ?
N2 Dy2 C48 127.91(13) . . ?
N2 Dy2 C49 129.17(12) . . ?
N2 Dy2 C50 98.73(12) . . ?
N2 Dy2 C51 81.17(12) . . ?
C37 Dy2 C38 30.51(15) . . ?
C37 Dy2 C39 50.85(16) . . ?
C37 Dy2 C40 50.78(14) . . ?
C37 Dy2 C47 141.33(16) . . ?
C37 Dy2 C48 113.23(15) . . ?
C37 Dy2 C50 130.16(13) . . ?
C37 Dy2 C51 158.80(13) . . ?
C38 Dy2 C39 30.72(15) . . ?
C38 Dy2 C47 112.26(16) . . ?
C38 Dy2 C51 139.12(14) . . ?
C40 Dy2 C38 50.54(13) . . ?
C40 Dy2 C39 30.71(13) . . ?
C40 Dy2 C47 124.60(15) . . ?
C40 Dy2 C51 146.76(14) . . ?
C41 Dy2 C37 31.22(12) . . ?
C41 Dy2 C38 50.91(14) . . ?
C41 Dy2 C39 50.99(15) . . ?
C41 Dy2 C40 30.61(14) . . ?
C41 Dy2 C47 154.24(15) . . ?
C41 Dy2 C48 139.32(14) . . ?
C41 Dy2 C49 138.89(13) . . ?
C41 Dy2 C50 153.65(15) . . ?
C41 Dy2 C51 169.25(13) . . ?
C47 Dy2 C39 104.02(15) . . ?
C48 Dy2 C38 88.50(14) . . ?
C48 Dy2 C39 93.71(14) . . ?
C48 Dy2 C40 123.36(14) . . ?
C48 Dy2 C47 30.74(14) . . ?
C48 Dy2 C51 50.67(13) . . ?
C49 Dy2 C37 107.82(13) . . ?
C49 Dy2 C38 96.02(13) . . ?
C49 Dy2 C39 114.54(15) . . ?
C49 Dy2 C40 144.62(14) . . ?
C49 Dy2 C47 50.81(14) . . ?
C49 Dy2 C48 30.85(14) . . ?
C49 Dy2 C50 30.99(13) . . ?
C49 Dy2 C51 51.06(13) . . ?
C50 Dy2 C38 126.46(13) . . ?
C50 Dy2 C39 143.80(14) . . ?
C50 Dy2 C40 174.06(14) . . ?
C50 Dy2 C47 50.31(14) . . ?
C50 Dy2 C48 50.76(13) . . ?
C50 Dy2 C51 30.69(13) . . ?
C51 Dy2 C39 133.86(15) . . ?
C51 Dy2 C47 30.23(13) . . ?
C10 O1 Dy1 136.0(3) . . ?
C7 O2 Dy2 135.8(3) . . ?
C1 N1 Dy1 126.1(3) . . ?
C1 N1 C8 105.4(3) . . ?
C8 N1 Dy1 128.6(3) . . ?
C9 N2 Dy2 129.4(3) . . ?
C9 N2 C16 105.2(3) . . ?
C16 N2 Dy2 125.5(3) . . ?
N1 C1 C6 113.0(4) . . ?
C2 C1 N1 127.4(4) . . ?
C2 C1 C6 119.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 106.2(3) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C7 133.1(4) . . ?
O2 C7 C6 127.8(4) . . ?
O2 C7 C8 126.6(4) . . ?
C6 C7 C8 105.5(4) . . ?
N1 C8 C7 109.9(4) . . ?
C9 C8 N1 125.9(4) . . ?
C9 C8 C7 124.2(4) . . ?
N2 C9 C8 125.7(3) . . ?
N2 C9 C10 110.2(4) . . ?
C8 C9 C10 124.2(4) . . ?
O1 C10 C9 126.8(4) . . ?
O1 C10 C11 127.9(4) . . ?
C11 C10 C9 105.3(3) . . ?
C12 C11 C10 132.5(4) . . ?
C12 C11 C16 121.6(4) . . ?
C16 C11 C10 105.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(4) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C11 113.5(4) . . ?
N2 C16 C15 127.5(4) . . ?
C11 C16 C15 119.0(4) . . ?
C18 C17 Dy1 74.0(2) . . ?
C18 C17 C22 126.0(5) . . ?
C21 C17 Dy1 74.1(2) . . ?
C21 C17 C18 107.8(4) . . ?
C21 C17 C22 125.8(5) . . ?
C22 C17 Dy1 122.7(3) . . ?
C17 C18 Dy1 75.3(2) . . ?
C17 C18 C23 127.3(5) . . ?
C19 C18 Dy1 73.5(2) . . ?
C19 C18 C17 107.8(4) . . ?
C19 C18 C23 123.9(5) . . ?
C23 C18 Dy1 125.9(3) . . ?
C18 C19 Dy1 75.8(2) . . ?
C18 C19 C20 108.3(4) . . ?
C18 C19 C24 125.2(4) . . ?
C20 C19 Dy1 74.7(2) . . ?
C20 C19 C24 126.5(5) . . ?
C24 C19 Dy1 117.1(3) . . ?
C19 C20 Dy1 73.9(2) . . ?
C19 C20 C25 126.4(4) . . ?
C21 C20 Dy1 75.3(2) . . ?
C21 C20 C19 107.0(4) . . ?
C21 C20 C25 126.5(4) . . ?
C25 C20 Dy1 118.7(3) . . ?
C17 C21 Dy1 75.5(3) . . ?
C17 C21 C26 125.3(4) . . ?
C20 C21 Dy1 74.1(2) . . ?
C20 C21 C17 109.0(4) . . ?
C20 C21 C26 125.3(4) . . ?
C26 C21 Dy1 122.5(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Dy1 75.2(2) . . ?
C28 C27 C33 123.9(5) . . ?
C31 C27 Dy1 76.0(2) . . ?
C31 C27 C28 108.1(4) . . ?
C31 C27 C33 127.9(4) . . ?
C33 C27 Dy1 118.4(3) . . ?
C27 C28 Dy1 73.8(2) . . ?
C27 C28 C34 126.5(4) . . ?
C29 C28 Dy1 75.3(2) . . ?
C29 C28 C27 107.6(4) . . ?
C29 C28 C34 125.7(4) . . ?
C34 C28 Dy1 121.0(3) . . ?
C28 C29 Dy1 74.1(2) . . ?
C28 C29 C30 108.4(4) . . ?
C28 C29 C35 125.5(5) . . ?
C30 C29 Dy1 74.6(2) . . ?
C30 C29 C35 125.9(5) . . ?
C35 C29 Dy1 121.1(3) . . ?
C29 C30 Dy1 74.7(2) . . ?
C29 C30 C36 126.6(4) . . ?
C31 C30 Dy1 74.8(2) . . ?
C31 C30 C29 107.6(4) . . ?
C31 C30 C36 125.2(5) . . ?
C36 C30 Dy1 123.4(3) . . ?
C27 C31 Dy1 73.3(2) . . ?
C27 C31 C30 108.2(4) . . ?
C27 C31 C32 126.8(4) . . ?
C30 C31 Dy1 74.6(2) . . ?
C30 C31 C32 124.3(5) . . ?
C32 C31 Dy1 125.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Dy2 75.7(3) . . ?
C38 C37 C41 107.9(4) . . ?
C38 C37 C42 125.9(4) . . ?
C41 C37 Dy2 73.9(2) . . ?
C41 C37 C42 126.2(5) . . ?
C42 C37 Dy2 118.5(3) . . ?
C37 C38 Dy2 73.8(3) . . ?
C37 C38 C39 108.6(4) . . ?
C37 C38 C43 124.3(5) . . ?
C39 C38 Dy2 75.1(3) . . ?
C39 C38 C43 126.0(5) . . ?
C43 C38 Dy2 126.8(3) . . ?
C38 C39 Dy2 74.2(3) . . ?
C38 C39 C44 127.0(5) . . ?
C40 C39 Dy2 73.9(3) . . ?
C40 C39 C38 106.9(5) . . ?
C40 C39 C44 125.7(5) . . ?
C44 C39 Dy2 122.5(3) . . ?
C39 C40 Dy2 75.4(2) . . ?
C39 C40 C45 126.6(5) . . ?
C41 C40 Dy2 73.5(2) . . ?
C41 C40 C39 108.8(4) . . ?
C41 C40 C45 123.9(4) . . ?
C45 C40 Dy2 124.6(3) . . ?
C37 C41 Dy2 74.9(2) . . ?
C37 C41 C46 125.9(5) . . ?
C40 C41 Dy2 75.9(2) . . ?
C40 C41 C37 107.7(4) . . ?
C40 C41 C46 126.3(4) . . ?
C46 C41 Dy2 118.3(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Dy2 73.9(3) . . ?
C48 C47 C52 124.5(5) . . ?
C51 C47 Dy2 74.8(3) . . ?
C51 C47 C48 108.6(4) . . ?
C51 C47 C52 126.2(5) . . ?
C52 C47 Dy2 124.8(3) . . ?
C47 C48 Dy2 75.3(2) . . ?
C47 C48 C53 125.5(5) . . ?
C49 C48 Dy2 73.6(2) . . ?
C49 C48 C47 107.7(4) . . ?
C49 C48 C53 126.1(5) . . ?
C53 C48 Dy2 124.8(3) . . ?
C48 C49 Dy2 75.5(2) . . ?
C48 C49 C50 107.6(4) . . ?
C48 C49 C54 125.9(5) . . ?
C50 C49 Dy2 75.2(2) . . ?
C50 C49 C54 126.4(5) . . ?
C54 C49 Dy2 117.1(3) . . ?
C49 C50 Dy2 73.8(2) . . ?
C49 C50 C55 126.6(4) . . ?
C51 C50 Dy2 75.6(2) . . ?
C51 C50 C49 108.4(4) . . ?
C51 C50 C55 124.9(4) . . ?
C55 C50 Dy2 120.4(3) . . ?
C47 C51 Dy2 74.9(3) . . ?
C47 C51 C50 107.7(4) . . ?
C47 C51 C56 127.5(5) . . ?
C50 C51 Dy2 73.8(2) . . ?
C50 C51 C56 124.6(5) . . ?
C56 C51 Dy2 120.9(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Dy1 O1 C10 C9 4.2(6) . . . . ?
Dy1 O1 C10 C11 -175.5(3) . . . . ?
Dy1 N1 C1 C2 -1.3(6) . . . . ?
Dy1 N1 C1 C6 179.0(2) . . . . ?
Dy1 N1 C8 C7 -179.1(2) . . . . ?
Dy1 N1 C8 C9 1.7(6) . . . . ?
Dy1 C17 C18 C19 66.9(3) . . . . ?
Dy1 C17 C18 C23 -124.2(4) . . . . ?
Dy1 C17 C21 C20 -67.1(3) . . . . ?
Dy1 C17 C21 C26 119.8(4) . . . . ?
Dy1 C18 C19 C20 68.3(3) . . . . ?
Dy1 C18 C19 C24 -113.4(4) . . . . ?
Dy1 C19 C20 C21 68.6(3) . . . . ?
Dy1 C19 C20 C25 -114.1(4) . . . . ?
Dy1 C20 C21 C17 68.0(3) . . . . ?
Dy1 C20 C21 C26 -118.9(4) . . . . ?
Dy1 C27 C28 C29 -68.3(3) . . . . ?
Dy1 C27 C28 C34 116.9(4) . . . . ?
Dy1 C27 C31 C30 67.0(3) . . . . ?
Dy1 C27 C31 C32 -122.2(4) . . . . ?
Dy1 C28 C29 C30 -67.3(3) . . . . ?
Dy1 C28 C29 C35 117.2(4) . . . . ?
Dy1 C29 C30 C31 -68.2(3) . . . . ?
Dy1 C29 C30 C36 120.5(5) . . . . ?
Dy1 C30 C31 C27 -66.2(3) . . . . ?
Dy1 C30 C31 C32 122.8(4) . . . . ?
Dy2 O2 C7 C6 -173.9(3) . . . . ?
Dy2 O2 C7 C8 6.8(6) . . . . ?
Dy2 N2 C9 C8 1.9(6) . . . . ?
Dy2 N2 C9 C10 -178.9(2) . . . . ?
Dy2 N2 C16 C11 178.5(3) . . . . ?
Dy2 N2 C16 C15 -3.5(6) . . . . ?
Dy2 C37 C38 C39 -67.6(3) . . . . ?
Dy2 C37 C38 C43 123.9(4) . . . . ?
Dy2 C37 C41 C40 69.4(3) . . . . ?
Dy2 C37 C41 C46 -114.2(4) . . . . ?
Dy2 C38 C39 C40 -67.2(3) . . . . ?
Dy2 C38 C39 C44 119.1(5) . . . . ?
Dy2 C39 C40 C41 -66.5(3) . . . . ?
Dy2 C39 C40 C45 122.5(4) . . . . ?
Dy2 C40 C41 C37 -68.7(3) . . . . ?
Dy2 C40 C41 C46 114.9(4) . . . . ?
Dy2 C47 C48 C49 -67.1(3) . . . . ?
Dy2 C47 C48 C53 122.5(4) . . . . ?
Dy2 C47 C51 C50 67.1(3) . . . . ?
Dy2 C47 C51 C56 -117.6(4) . . . . ?
Dy2 C48 C49 C50 -69.0(3) . . . . ?
Dy2 C48 C49 C54 113.2(4) . . . . ?
Dy2 C49 C50 C51 -68.3(3) . . . . ?
Dy2 C49 C50 C55 116.1(4) . . . . ?
Dy2 C50 C51 C47 -67.9(3) . . . . ?
Dy2 C50 C51 C56 116.6(4) . . . . ?
O1 C10 C11 C12 -0.2(8) . . . . ?
O1 C10 C11 C16 179.1(4) . . . . ?
O2 C7 C8 N1 178.7(4) . . . . ?
O2 C7 C8 C9 -2.1(6) . . . . ?
N1 C1 C2 C3 -179.6(4) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
N1 C1 C6 C7 0.9(5) . . . . ?
N1 C8 C9 N2 177.0(4) . . . . ?
N1 C8 C9 C10 -2.1(6) . . . . ?
N2 C9 C10 O1 -180.0(4) . . . . ?
N2 C9 C10 C11 -0.3(4) . . . . ?
C1 N1 C8 C7 1.3(4) . . . . ?
C1 N1 C8 C9 -177.8(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C6 C7 O2 -179.5(4) . . . . ?
C1 C6 C7 C8 -0.1(4) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
C5 C6 C7 O2 1.5(8) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C6 C7 C8 N1 -0.8(4) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C7 C8 C9 N2 -2.1(6) . . . . ?
C7 C8 C9 C10 178.8(3) . . . . ?
C8 N1 C1 C2 178.3(4) . . . . ?
C8 N1 C1 C6 -1.4(4) . . . . ?
C8 C9 C10 O1 -0.8(6) . . . . ?
C8 C9 C10 C11 179.0(4) . . . . ?
C9 N2 C16 C11 -1.4(4) . . . . ?
C9 N2 C16 C15 176.6(4) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C11 C16 -0.6(4) . . . . ?
C10 C11 C12 C13 177.3(4) . . . . ?
C10 C11 C16 N2 1.3(5) . . . . ?
C10 C11 C16 C15 -176.9(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C11 C16 N2 -179.3(4) . . . . ?
C12 C11 C16 C15 2.5(6) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 N2 -178.8(4) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C16 N2 C9 C8 -178.2(4) . . . . ?
C16 N2 C9 C10 1.0(4) . . . . ?
C16 C11 C12 C13 -2.0(6) . . . . ?
C17 C18 C19 Dy1 -68.0(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C24 178.6(4) . . . . ?
C18 C17 C21 Dy1 66.9(3) . . . . ?
C18 C17 C21 C20 -0.2(5) . . . . ?
C18 C17 C21 C26 -173.3(4) . . . . ?
C18 C19 C20 Dy1 -69.0(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C25 176.9(4) . . . . ?
C19 C20 C21 Dy1 -67.6(3) . . . . ?
C19 C20 C21 C17 0.4(5) . . . . ?
C19 C20 C21 C26 173.5(4) . . . . ?
C21 C17 C18 Dy1 -66.9(3) . . . . ?
C21 C17 C18 C19 0.0(5) . . . . ?
C21 C17 C18 C23 168.9(4) . . . . ?
C22 C17 C18 Dy1 119.2(4) . . . . ?
C22 C17 C18 C19 -174.0(4) . . . . ?
C22 C17 C18 C23 -5.1(7) . . . . ?
C22 C17 C21 Dy1 -119.1(4) . . . . ?
C22 C17 C21 C20 173.7(4) . . . . ?
C22 C17 C21 C26 0.7(7) . . . . ?
C23 C18 C19 Dy1 122.6(4) . . . . ?
C23 C18 C19 C20 -169.1(4) . . . . ?
C23 C18 C19 C24 9.2(7) . . . . ?
C24 C19 C20 Dy1 112.7(4) . . . . ?
C24 C19 C20 C21 -178.7(4) . . . . ?
C24 C19 C20 C25 -1.4(7) . . . . ?
C25 C20 C21 Dy1 115.1(4) . . . . ?
C25 C20 C21 C17 -176.9(4) . . . . ?
C25 C20 C21 C26 -3.8(7) . . . . ?
C27 C28 C29 Dy1 67.3(3) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C27 C28 C29 C35 -175.6(4) . . . . ?
C28 C27 C31 Dy1 -69.0(3) . . . . ?
C28 C27 C31 C30 -2.0(5) . . . . ?
C28 C27 C31 C32 168.8(4) . . . . ?
C28 C29 C30 Dy1 67.0(3) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C28 C29 C30 C36 -172.4(4) . . . . ?
C29 C30 C31 Dy1 68.1(3) . . . . ?
C29 C30 C31 C27 2.0(5) . . . . ?
C29 C30 C31 C32 -169.1(4) . . . . ?
C31 C27 C28 Dy1 69.6(3) . . . . ?
C31 C27 C28 C29 1.3(5) . . . . ?
C31 C27 C28 C34 -173.5(4) . . . . ?
C33 C27 C28 Dy1 -114.6(4) . . . . ?
C33 C27 C28 C29 177.1(4) . . . . ?
C33 C27 C28 C34 2.3(7) . . . . ?
C33 C27 C31 Dy1 115.4(4) . . . . ?
C33 C27 C31 C30 -177.6(4) . . . . ?
C33 C27 C31 C32 -6.8(7) . . . . ?
C34 C28 C29 Dy1 -117.9(4) . . . . ?
C34 C28 C29 C30 174.8(4) . . . . ?
C34 C28 C29 C35 -0.7(7) . . . . ?
C35 C29 C30 Dy1 -117.5(4) . . . . ?
C35 C29 C30 C31 174.3(4) . . . . ?
C35 C29 C30 C36 3.0(7) . . . . ?
C36 C30 C31 Dy1 -120.4(4) . . . . ?
C36 C30 C31 C27 173.4(4) . . . . ?
C36 C30 C31 C32 2.3(7) . . . . ?
C37 C38 C39 Dy2 66.8(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C37 C38 C39 C44 -174.1(5) . . . . ?
C38 C37 C41 Dy2 -68.7(3) . . . . ?
C38 C37 C41 C40 0.7(5) . . . . ?
C38 C37 C41 C46 177.1(4) . . . . ?
C38 C39 C40 Dy2 67.4(3) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C38 C39 C40 C45 -170.0(4) . . . . ?
C39 C40 C41 Dy2 67.7(3) . . . . ?
C39 C40 C41 C37 -1.0(5) . . . . ?
C39 C40 C41 C46 -177.4(4) . . . . ?
C41 C37 C38 Dy2 67.5(3) . . . . ?
C41 C37 C38 C39 -0.2(5) . . . . ?
C41 C37 C38 C43 -168.7(4) . . . . ?
C42 C37 C38 Dy2 -115.0(5) . . . . ?
C42 C37 C38 C39 177.4(4) . . . . ?
C42 C37 C38 C43 8.9(8) . . . . ?
C42 C37 C41 Dy2 113.8(5) . . . . ?
C42 C37 C41 C40 -176.8(4) . . . . ?
C42 C37 C41 C46 -0.4(7) . . . . ?
C43 C38 C39 Dy2 -124.9(5) . . . . ?
C43 C38 C39 C40 167.8(4) . . . . ?
C43 C38 C39 C44 -5.8(8) . . . . ?
C44 C39 C40 Dy2 -118.8(5) . . . . ?
C44 C39 C40 C41 174.7(4) . . . . ?
C44 C39 C40 C45 3.7(7) . . . . ?
C45 C40 C41 Dy2 -121.0(4) . . . . ?
C45 C40 C41 C37 170.2(4) . . . . ?
C45 C40 C41 C46 -6.1(7) . . . . ?
C47 C48 C49 Dy2 68.3(3) . . . . ?
C47 C48 C49 C50 -0.7(5) . . . . ?
C47 C48 C49 C54 -178.6(4) . . . . ?
C48 C47 C51 Dy2 -66.8(3) . . . . ?
C48 C47 C51 C50 0.3(5) . . . . ?
C48 C47 C51 C56 175.7(4) . . . . ?
C48 C49 C50 Dy2 69.2(3) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C48 C49 C50 C55 -174.7(4) . . . . ?
C49 C50 C51 Dy2 67.1(3) . . . . ?
C49 C50 C51 C47 -0.7(5) . . . . ?
C49 C50 C51 C56 -176.3(4) . . . . ?
C51 C47 C48 Dy2 67.4(3) . . . . ?
C51 C47 C48 C49 0.3(5) . . . . ?
C51 C47 C48 C53 -170.1(4) . . . . ?
C52 C47 C48 Dy2 -121.6(4) . . . . ?
C52 C47 C48 C49 171.3(4) . . . . ?
C52 C47 C48 C53 1.0(7) . . . . ?
C52 C47 C51 Dy2 122.3(4) . . . . ?
C52 C47 C51 C50 -170.6(4) . . . . ?
C52 C47 C51 C56 4.8(7) . . . . ?
C53 C48 C49 Dy2 -121.5(4) . . . . ?
C53 C48 C49 C50 169.6(4) . . . . ?
C53 C48 C49 C54 -8.3(7) . . . . ?
C54 C49 C50 Dy2 -113.0(4) . . . . ?
C54 C49 C50 C51 178.7(4) . . . . ?
C54 C49 C50 C55 3.1(7) . . . . ?
C55 C50 C51 Dy2 -117.2(4) . . . . ?
C55 C50 C51 C47 175.0(4) . . . . ?
C55 C50 C51 C56 -0.6(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_aral491
_database_code_depnum_ccdc_archive 'CCDC 1531468'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Gd2 N2 O2, C24 H48 K O6, C4 H8 O'
_chemical_formula_sum            'C84 H124 Gd2 K N2 O9'
_chemical_formula_weight         1659.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3702(4)
_cell_length_b                   13.1555(4)
_cell_length_c                   13.7622(4)
_cell_angle_alpha                80.063(3)
_cell_angle_beta                 76.644(3)
_cell_angle_gamma                81.140(3)
_cell_volume                     2131.07(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9003
_cell_measurement_temperature    150.04(13)
_cell_measurement_theta_max      28.4700
_cell_measurement_theta_min      3.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             861
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.317
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.04(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601    0.0000  -90.0000 133

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   37.0000  -30.0000 37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0533326000
_diffrn_orient_matrix_UB_12      0.0159979000
_diffrn_orient_matrix_UB_13      -0.0120928000
_diffrn_orient_matrix_UB_21      0.0073088000
_diffrn_orient_matrix_UB_22      -0.0426849000
_diffrn_orient_matrix_UB_23      -0.0270555000
_diffrn_orient_matrix_UB_31      -0.0250064000
_diffrn_orient_matrix_UB_32      -0.0310068000
_diffrn_orient_matrix_UB_33      0.0445647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7055
_reflns_number_total             8350
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.140
_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)+(0.0569P)²+3.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C41 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 O5-C44 = O5-C41
 1.43 with sigma of 0.01
 C43-O5 = O5-C42
 2.3 with sigma of 0.01
 C41-C43 = C44-C42
 2.4 with sigma of 0.01
 C39-C38
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C22 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C23 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C21 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C24: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) = Uanis(C42) = Uanis(C43)
Uanis(C30) = Uanis(C32)
4. Others
 Fixed Sof: O5(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.75136(2) 0.97159(2) 0.32388(2) 0.04053(10) Uani 1 1 d . . . . .
O1 O 0.7212(3) 1.0024(3) 0.4804(2) 0.0478(9) Uani 1 1 d . . . . .
N1 N 0.4459(3) 1.0244(3) 0.6341(3) 0.0400(9) Uani 1 1 d . . . . .
C1 C 0.5178(4) 1.0093(4) 0.5427(3) 0.0360(10) Uani 1 1 d . . . . .
C2 C 0.6313(4) 1.0136(4) 0.5495(3) 0.0385(10) Uani 1 1 d . . . . .
C3 C 0.6263(3) 1.0324(4) 0.6495(3) 0.0341(9) Uani 1 1 d . . . . .
C4 C 0.7078(4) 1.0437(4) 0.7010(3) 0.0439(11) Uani 1 1 d . . . . .
H4 H 0.7828 1.0402 0.6688 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6751(4) 1.0601(4) 0.8001(3) 0.0453(11) Uani 1 1 d . . . . .
H5 H 0.7283 1.0679 0.8354 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5613(4) 1.0651(4) 0.8484(3) 0.0451(12) Uani 1 1 d . . . . .
H6 H 0.5407 1.0756 0.9157 0.054 Uiso 1 1 calc R . . . .
C7 C 0.4797(4) 1.0547(4) 0.7987(3) 0.0447(12) Uani 1 1 d . . . . .
H7 H 0.4048 1.0587 0.8314 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5124(4) 1.0377(4) 0.6973(3) 0.0368(10) Uani 1 1 d . . . . .
C9 C 0.8553(5) 1.1435(5) 0.2768(4) 0.0609(16) Uani 1 1 d . . . . .
C10 C 0.7402(5) 1.1817(5) 0.2992(4) 0.0556(14) Uani 1 1 d . . . . .
C11 C 0.6921(5) 1.1626(5) 0.2222(4) 0.0545(13) Uani 1 1 d . . . . .
C12 C 0.7772(5) 1.1120(5) 0.1517(4) 0.0564(14) Uani 1 1 d . . . . .
C13 C 0.8782(5) 1.1014(5) 0.1851(4) 0.0581(15) Uani 1 1 d . . . . .
C14 C 0.9405(6) 1.1460(7) 0.3393(5) 0.093(3) Uani 1 1 d . . . . .
H14A H 0.9191 1.1062 0.4046 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.9438 1.2166 0.3469 0.139 Uiso 1 1 calc GR . . . .
H14C H 1.0127 1.1167 0.3061 0.139 Uiso 1 1 calc GR . . . .
C15 C 0.6810(6) 1.2363(6) 0.3872(5) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.6066 1.2170 0.4104 0.121 Uiso 1 1 calc GR . . . .
H15B H 0.6772 1.3101 0.3669 0.121 Uiso 1 1 calc GR . . . .
H15C H 0.7213 1.2168 0.4407 0.121 Uiso 1 1 calc GR . . . .
C16 C 0.5739(6) 1.1994(6) 0.2110(6) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.5505 1.1541 0.1742 0.119 Uiso 1 1 calc GR . . . .
H16B H 0.5702 1.2688 0.1751 0.119 Uiso 1 1 calc GR . . . .
H16C H 0.5256 1.1988 0.2766 0.119 Uiso 1 1 calc GR . . . .
C17 C 0.7642(6) 1.0855(6) 0.0513(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.7963 1.0152 0.0446 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.8020 1.1318 -0.0034 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.6862 1.0929 0.0496 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.9918(6) 1.0726(7) 0.1243(5) 0.091(2) Uani 1 1 d . . . . .
H18A H 1.0437 1.0516 0.1682 0.137 Uiso 1 1 calc GR . . . .
H18B H 1.0151 1.1314 0.0764 0.137 Uiso 1 1 calc GR . . . .
H18C H 0.9896 1.0162 0.0890 0.137 Uiso 1 1 calc GR . . . .
C19 C 0.7839(7) 0.7791(6) 0.4217(4) 0.086(2) Uani 1 1 d . U . . .
C20 C 0.8907(6) 0.8106(6) 0.3833(5) 0.0722(18) Uani 1 1 d . . . . .
C21 C 0.9146(5) 0.8138(6) 0.2809(5) 0.0772(19) Uani 1 1 d . U . . .
C22 C 0.8239(7) 0.7887(6) 0.2526(5) 0.080(2) Uani 1 1 d . U . . .
C23 C 0.7412(6) 0.7647(5) 0.3402(7) 0.082(2) Uani 1 1 d . U . . .
C24 C 0.7243(9) 0.7602(7) 0.5312(6) 0.116(3) Uani 1 1 d . U . . .
H24A H 0.7566 0.7959 0.5707 0.173 Uiso 1 1 calc GR . . . .
H24B H 0.7320 0.6870 0.5552 0.173 Uiso 1 1 calc GR . . . .
H24C H 0.6464 0.7858 0.5372 0.173 Uiso 1 1 calc GR . . . .
C25 C 0.9684(11) 0.8356(9) 0.4449(10) 0.169(6) Uani 1 1 d . . . . .
H25A H 0.9720 0.9092 0.4341 0.253 Uiso 1 1 calc GR . . . .
H25B H 1.0419 0.8000 0.4243 0.253 Uiso 1 1 calc GR . . . .
H25C H 0.9403 0.8132 0.5152 0.253 Uiso 1 1 calc GR . . . .
C26 C 1.0291(8) 0.8266(9) 0.2126(9) 0.155(5) Uani 1 1 d . U . . .
H26A H 1.0222 0.8389 0.1434 0.232 Uiso 1 1 calc GR . . . .
H26B H 1.0793 0.7644 0.2238 0.232 Uiso 1 1 calc GR . . . .
H26C H 1.0580 0.8844 0.2277 0.232 Uiso 1 1 calc GR . . . .
C27 C 0.8191(10) 0.7741(8) 0.1457(6) 0.122(3) Uani 1 1 d . U . . .
H27A H 0.7426 0.7853 0.1385 0.183 Uiso 1 1 calc GR . . . .
H27B H 0.8505 0.7047 0.1342 0.183 Uiso 1 1 calc GR . . . .
H27C H 0.8610 0.8231 0.0975 0.183 Uiso 1 1 calc GR . . . .
C28 C 0.6311(7) 0.7222(7) 0.3501(9) 0.122(3) Uani 1 1 d . U . . .
H28A H 0.5781 0.7453 0.4072 0.182 Uiso 1 1 calc GR . . . .
H28B H 0.6430 0.6476 0.3594 0.182 Uiso 1 1 calc GR . . . .
H28C H 0.6025 0.7469 0.2900 0.182 Uiso 1 1 calc GR . . . .
K1 K 0.5000 1.5000 0.0000 0.0719(6) Uani 1 2 d S T P . .
O2 O 0.4395(6) 1.5654(5) 0.1885(5) 0.108(2) Uani 1 1 d . . . . .
O3 O 0.3758(4) 1.3430(3) 0.0875(3) 0.0704(12) Uani 1 1 d . . . . .
O4 O 0.7022(7) 1.4243(7) 0.0392(9) 0.163(3) Uani 1 1 d . U . . .
C29 C 0.4609(13) 1.5133(9) 0.2813(12) 0.160(5) Uani 1 1 d . . . . .
H29A H 0.4539 1.4400 0.2866 0.192 Uiso 1 1 calc R . . . .
H29B H 0.5367 1.5198 0.2854 0.192 Uiso 1 1 calc R . . . .
C30 C 0.3853(11) 1.5554(9) 0.3603(9) 0.142(3) Uani 1 1 d . U . . .
H30A H 0.4235 1.5631 0.4123 0.170 Uiso 1 1 calc R . . . .
H30B H 0.3275 1.5104 0.3900 0.170 Uiso 1 1 calc R . . . .
C31 C 0.3363(10) 1.6559(8) 0.3186(8) 0.131(4) Uani 1 1 d . . . . .
H31A H 0.2556 1.6591 0.3299 0.157 Uiso 1 1 calc R . . . .
H31B H 0.3548 1.7114 0.3478 0.157 Uiso 1 1 calc R . . . .
C32 C 0.3867(11) 1.6622(8) 0.2132(9) 0.142(3) Uani 1 1 d . . . . .
H32A H 0.3295 1.6872 0.1740 0.170 Uiso 1 1 calc R . . . .
H32B H 0.4411 1.7117 0.1960 0.170 Uiso 1 1 calc R . . . .
C33 C 0.3683(8) 1.2656(7) 0.0317(6) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.4322 1.2126 0.0305 0.118 Uiso 1 1 calc R . . . .
H33B H 0.3634 1.2949 -0.0371 0.118 Uiso 1 1 calc R . . . .
C34 C 0.2603(9) 1.2213(8) 0.0890(7) 0.121(3) Uani 1 1 d . U . . .
H34A H 0.1988 1.2516 0.0564 0.145 Uiso 1 1 calc R . . . .
H34B H 0.2690 1.1465 0.0905 0.145 Uiso 1 1 calc R . . . .
C35 C 0.2392(10) 1.2463(9) 0.1870(9) 0.142(4) Uani 1 1 d . . . . .
H35A H 0.2626 1.1867 0.2329 0.170 Uiso 1 1 calc R . . . .
H35B H 0.1600 1.2669 0.2103 0.170 Uiso 1 1 calc R . . . .
C36 C 0.3024(7) 1.3312(7) 0.1833(7) 0.093(2) Uani 1 1 d . . . . .
H36A H 0.2522 1.3947 0.1928 0.111 Uiso 1 1 calc R . . . .
H36B H 0.3448 1.3160 0.2363 0.111 Uiso 1 1 calc R . . . .
C37 C 0.7473(13) 1.4483(14) 0.1104(15) 0.198(5) Uani 1 1 d . U . . .
H37A H 0.7072 1.4185 0.1758 0.238 Uiso 1 1 calc R . . . .
H37B H 0.7359 1.5232 0.1081 0.238 Uiso 1 1 calc R . . . .
C38 C 0.8698(13) 1.4123(15) 0.1023(14) 0.212(5) Uani 1 1 d D U . . .
H38A H 0.9125 1.4695 0.0980 0.254 Uiso 1 1 calc R . . . .
H38B H 0.8837 1.3595 0.1580 0.254 Uiso 1 1 calc R . . . .
C39 C 0.8924(14) 1.3715(14) 0.0104(15) 0.209(5) Uani 1 1 d D U . . .
H39A H 0.9255 1.2996 0.0200 0.251 Uiso 1 1 calc R . . . .
H39B H 0.9451 1.4106 -0.0399 0.251 Uiso 1 1 calc R . . . .
C40 C 0.7853(13) 1.3780(13) -0.0250(15) 0.201(5) Uani 1 1 d . U . . .
H40A H 0.7920 1.4176 -0.0920 0.241 Uiso 1 1 calc R . . . .
H40B H 0.7696 1.3088 -0.0282 0.241 Uiso 1 1 calc R . . . .
O5 O 1.0570(10) 0.4897(10) 0.3023(12) 0.151(5) Uani 0.5 1 d D U . . .
C41 C 0.9752(13) 0.5737(10) 0.3213(17) 0.134(4) Uani 0.5 1 d D . . . .
H41A H 0.9634 0.6163 0.2589 0.161 Uiso 0.5 1 calc R . . . .
H41B H 0.9962 0.6165 0.3631 0.161 Uiso 0.5 1 calc R . . . .
C42 C 0.8720(10) 0.5239(12) 0.3758(17) 0.134(4) Uani 0.5 1 d D . . . .
H42A H 0.8309 0.5615 0.4304 0.161 Uiso 0.5 1 calc R . . . .
H42B H 0.8233 0.5236 0.3299 0.161 Uiso 0.5 1 calc R . . . .
C43 C 0.9114(13) 0.4172(12) 0.4156(16) 0.134(4) Uani 0.5 1 d D . . . .
H43A H 0.8677 0.3685 0.4015 0.161 Uiso 0.5 1 calc R . . . .
H43B H 0.9044 0.4103 0.4880 0.161 Uiso 0.5 1 calc R . . . .
C44 C 1.0316(12) 0.3962(12) 0.364(2) 0.155(10) Uani 0.5 1 d D . . . .
H44A H 1.0790 0.3775 0.4133 0.185 Uiso 0.5 1 calc R . . . .
H44B H 1.0420 0.3401 0.3243 0.185 Uiso 0.5 1 calc R . . . .


_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 2.197(3) . ?
Gd1 N1 2.368(3) 2_676 ?
Gd1 C9 2.682(6) . ?
Gd1 C10 2.712(6) . ?
Gd1 C11 2.739(6) . ?
Gd1 C12 2.730(5) . ?
Gd1 C13 2.709(5) . ?
Gd1 C19 2.673(7) . ?
Gd1 C20 2.655(7) . ?
Gd1 C21 2.705(7) . ?
Gd1 C22 2.701(7) . ?
Gd1 C23 2.712(7) . ?
O1 C2 1.293(5) . ?
N1 Gd1 2.368(3) 2_676 ?
N1 C1 1.389(5) . ?
N1 C8 1.376(5) . ?
C1 C1 1.415(8) 2_676 ?
C1 C2 1.439(6) . ?
C2 C3 1.427(6) . ?
C3 C4 1.397(6) . ?
C3 C8 1.407(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(6) . ?
C9 C10 1.416(8) . ?
C9 C13 1.418(7) . ?
C9 C14 1.513(8) . ?
C10 C11 1.403(8) . ?
C10 C15 1.500(8) . ?
C11 C12 1.423(8) . ?
C11 C16 1.502(8) . ?
C12 C13 1.408(8) . ?
C12 C17 1.532(7) . ?
C13 C18 1.490(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.403(10) . ?
C19 C23 1.397(11) . ?
C19 C24 1.514(9) . ?
C20 C21 1.365(9) . ?
C20 C25 1.524(9) . ?
C21 C22 1.371(10) . ?
C21 C26 1.524(9) . ?
C22 C23 1.414(11) . ?
C22 C27 1.532(9) . ?
C23 C28 1.519(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
K1 O2 2.775(6) . ?
K1 O2 2.775(6) 2_685 ?
K1 O3 2.710(4) . ?
K1 O3 2.710(4) 2_685 ?
K1 O4 2.686(8) 2_685 ?
K1 O4 2.686(8) . ?
O2 C29 1.404(14) . ?
O2 C32 1.399(11) . ?
O3 C33 1.402(8) . ?
O3 C36 1.417(8) . ?
O4 C37 1.336(18) . ?
O4 C40 1.334(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.394(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.447(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.434(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.401(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.446(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.501(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.411(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.50(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O5 C41 1.395(9) . ?
O5 C44 1.404(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.506(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.468(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.497(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 N1 80.93(11) . 2_676 ?
O1 Gd1 C9 85.28(14) . . ?
O1 Gd1 C10 78.02(15) . . ?
O1 Gd1 C11 102.66(16) . . ?
O1 Gd1 C12 127.79(16) . . ?
O1 Gd1 C13 115.48(15) . . ?
O1 Gd1 C19 78.90(18) . . ?
O1 Gd1 C20 84.66(18) . . ?
O1 Gd1 C21 113.63(19) . . ?
O1 Gd1 C22 128.09(17) . . ?
O1 Gd1 C23 104.6(2) . . ?
N1 Gd1 C9 123.16(18) 2_676 . ?
N1 Gd1 C10 92.74(16) 2_676 . ?
N1 Gd1 C11 80.33(15) 2_676 . ?
N1 Gd1 C12 100.73(15) 2_676 . ?
N1 Gd1 C13 128.94(17) 2_676 . ?
N1 Gd1 C19 93.0(2) 2_676 . ?
N1 Gd1 C20 123.46(19) 2_676 . ?
N1 Gd1 C21 130.86(19) 2_676 . ?
N1 Gd1 C22 104.0(2) 2_676 . ?
N1 Gd1 C23 81.92(18) 2_676 . ?
C9 Gd1 C10 30.43(18) . . ?
C9 Gd1 C11 49.66(18) . . ?
C9 Gd1 C12 49.88(16) . . ?
C9 Gd1 C13 30.49(16) . . ?
C9 Gd1 C21 105.2(2) . . ?
C9 Gd1 C22 127.0(2) . . ?
C9 Gd1 C23 154.6(2) . . ?
C10 Gd1 C11 29.82(16) . . ?
C10 Gd1 C12 49.80(16) . . ?
C10 Gd1 C23 173.52(18) . . ?
C12 Gd1 C11 30.17(17) . . ?
C13 Gd1 C10 50.13(17) . . ?
C13 Gd1 C11 49.67(18) . . ?
C13 Gd1 C12 30.00(17) . . ?
C13 Gd1 C23 131.5(2) . . ?
C19 Gd1 C9 137.6(3) . . ?
C19 Gd1 C10 155.0(2) . . ?
C19 Gd1 C11 172.7(2) . . ?
C19 Gd1 C12 151.41(18) . . ?
C19 Gd1 C13 136.2(2) . . ?
C19 Gd1 C21 49.4(2) . . ?
C19 Gd1 C22 49.5(2) . . ?
C19 Gd1 C23 30.1(2) . . ?
C20 Gd1 C9 109.5(2) . . ?
C20 Gd1 C10 136.67(19) . . ?
C20 Gd1 C11 156.1(2) . . ?
C20 Gd1 C12 130.1(2) . . ?
C20 Gd1 C13 106.6(2) . . ?
C20 Gd1 C19 30.5(2) . . ?
C20 Gd1 C21 29.5(2) . . ?
C20 Gd1 C22 49.0(2) . . ?
C20 Gd1 C23 49.8(2) . . ?
C21 Gd1 C10 135.28(19) . . ?
C21 Gd1 C11 134.15(19) . . ?
C21 Gd1 C12 104.2(2) . . ?
C21 Gd1 C13 88.5(2) . . ?
C21 Gd1 C23 49.4(2) . . ?
C22 Gd1 C10 150.4(2) . . ?
C22 Gd1 C11 129.23(18) . . ?
C22 Gd1 C12 102.46(19) . . ?
C22 Gd1 C13 101.2(2) . . ?
C22 Gd1 C21 29.4(2) . . ?
C22 Gd1 C23 30.3(2) . . ?
C23 Gd1 C11 144.5(2) . . ?
C23 Gd1 C12 127.5(2) . . ?
C2 O1 Gd1 132.8(3) . . ?
C1 N1 Gd1 128.1(3) . 2_676 ?
C8 N1 Gd1 125.9(3) . 2_676 ?
C8 N1 C1 106.0(3) . . ?
N1 C1 C1 123.8(5) . 2_676 ?
N1 C1 C2 109.9(3) . . ?
C1 C1 C2 126.2(5) 2_676 . ?
O1 C2 C1 128.0(4) . . ?
O1 C2 C3 125.8(4) . . ?
C3 C2 C1 106.2(4) . . ?
C4 C3 C2 133.2(4) . . ?
C4 C3 C8 121.1(4) . . ?
C8 C3 C2 105.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 112.2(4) . . ?
N1 C8 C7 128.2(4) . . ?
C7 C8 C3 119.6(4) . . ?
C10 C9 Gd1 75.9(3) . . ?
C10 C9 C13 108.3(5) . . ?
C10 C9 C14 126.6(6) . . ?
C13 C9 Gd1 75.8(3) . . ?
C13 C9 C14 125.1(6) . . ?
C14 C9 Gd1 114.4(4) . . ?
C9 C10 Gd1 73.6(4) . . ?
C9 C10 C15 126.2(5) . . ?
C11 C10 Gd1 76.1(3) . . ?
C11 C10 C9 107.7(5) . . ?
C11 C10 C15 126.0(6) . . ?
C15 C10 Gd1 117.9(4) . . ?
C10 C11 Gd1 74.0(4) . . ?
C10 C11 C12 108.3(5) . . ?
C10 C11 C16 125.4(6) . . ?
C12 C11 Gd1 74.6(3) . . ?
C12 C11 C16 126.0(6) . . ?
C16 C11 Gd1 122.3(4) . . ?
C11 C12 Gd1 75.3(3) . . ?
C11 C12 C17 126.0(6) . . ?
C13 C12 Gd1 74.2(3) . . ?
C13 C12 C11 107.9(5) . . ?
C13 C12 C17 125.8(5) . . ?
C17 C12 Gd1 121.8(4) . . ?
C9 C13 Gd1 73.7(3) . . ?
C9 C13 C18 125.5(6) . . ?
C12 C13 Gd1 75.8(3) . . ?
C12 C13 C9 107.8(5) . . ?
C12 C13 C18 125.5(5) . . ?
C18 C13 Gd1 126.3(5) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Gd1 74.0(4) . . ?
C20 C19 C24 127.5(8) . . ?
C23 C19 Gd1 76.5(4) . . ?
C23 C19 C20 107.7(6) . . ?
C23 C19 C24 124.8(9) . . ?
C24 C19 Gd1 116.9(5) . . ?
C19 C20 Gd1 75.4(4) . . ?
C19 C20 C25 126.0(8) . . ?
C21 C20 Gd1 77.3(4) . . ?
C21 C20 C19 108.6(6) . . ?
C21 C20 C25 125.4(8) . . ?
C25 C20 Gd1 114.6(6) . . ?
C20 C21 Gd1 73.3(4) . . ?
C20 C21 C22 108.6(6) . . ?
C20 C21 C26 125.0(8) . . ?
C22 C21 Gd1 75.2(4) . . ?
C22 C21 C26 125.8(8) . . ?
C26 C21 Gd1 124.8(6) . . ?
C21 C22 Gd1 75.4(4) . . ?
C21 C22 C23 108.7(6) . . ?
C21 C22 C27 125.6(8) . . ?
C23 C22 Gd1 75.3(4) . . ?
C23 C22 C27 125.2(8) . . ?
C27 C22 Gd1 122.1(5) . . ?
C19 C23 Gd1 73.4(4) . . ?
C19 C23 C22 106.3(6) . . ?
C19 C23 C28 124.4(9) . . ?
C22 C23 Gd1 74.4(4) . . ?
C22 C23 C28 129.1(9) . . ?
C28 C23 Gd1 121.4(5) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 K1 O2 180.0 2_685 . ?
O3 K1 O2 84.99(16) . . ?
O3 K1 O2 95.01(16) 2_685 . ?
O3 K1 O2 84.99(16) 2_685 2_685 ?
O3 K1 O2 95.01(16) . 2_685 ?
O3 K1 O3 180.0 . 2_685 ?
O4 K1 O2 91.2(3) . 2_685 ?
O4 K1 O2 88.8(3) 2_685 2_685 ?
O4 K1 O2 88.8(3) . . ?
O4 K1 O2 91.2(3) 2_685 . ?
O4 K1 O3 102.6(2) 2_685 2_685 ?
O4 K1 O3 77.4(2) . 2_685 ?
O4 K1 O3 102.6(2) . . ?
O4 K1 O3 77.4(2) 2_685 . ?
O4 K1 O4 180.0 2_685 . ?
C29 O2 K1 129.2(6) . . ?
C32 O2 K1 128.3(7) . . ?
C32 O2 C29 102.4(8) . . ?
C33 O3 K1 120.0(4) . . ?
C33 O3 C36 110.8(5) . . ?
C36 O3 K1 128.8(4) . . ?
C37 O4 K1 126.7(10) . . ?
C40 O4 K1 124.3(11) . . ?
C40 O4 C37 106.9(13) . . ?
O2 C29 H29A 109.7 . . ?
O2 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 O2 109.9(10) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C29 C30 C31 107.3(10) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 C30 103.0(9) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
O2 C32 C31 111.2(9) . . ?
O2 C32 H32A 109.4 . . ?
O2 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O3 C33 H33A 111.1 . . ?
O3 C33 H33B 111.1 . . ?
O3 C33 C34 103.2(7) . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 C33 106.8(7) . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 C36 107.0(8) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O3 C36 C35 107.6(7) . . ?
O3 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O4 C37 H37A 108.4 . . ?
O4 C37 H37B 108.4 . . ?
O4 C37 C38 115.4(16) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 111.9 . . ?
C37 C38 H38B 111.9 . . ?
H38A C38 H38B 109.6 . . ?
C39 C38 C37 99.2(15) . . ?
C39 C38 H38A 111.9 . . ?
C39 C38 H38B 111.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C38 C39 C40 109.1(15) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
O4 C40 C39 109.1(16) . . ?
O4 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C41 O5 C44 113.8(8) . . ?
O5 C41 H41A 110.9 . . ?
O5 C41 H41B 110.9 . . ?
O5 C41 C42 104.1(7) . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 C41 106.1(6) . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C42 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
C42 C43 C44 106.9(6) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
O5 C44 C43 105.0(6) . . ?
O5 C44 H44A 110.7 . . ?
O5 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?

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 C2 C1 -0.5(8) . . . . ?
Gd1 O1 C2 C3 179.2(4) . . . . ?
Gd1 N1 C1 C1 -1.6(9) 2_676 . . 2_676 ?
Gd1 N1 C1 C2 179.5(3) 2_676 . . . ?
Gd1 N1 C8 C3 -179.2(3) 2_676 . . . ?
Gd1 N1 C8 C7 1.1(7) 2_676 . . . ?
Gd1 C9 C10 C11 -69.1(4) . . . . ?
Gd1 C9 C10 C15 112.9(6) . . . . ?
Gd1 C9 C13 C12 68.8(4) . . . . ?
Gd1 C9 C13 C18 -123.3(7) . . . . ?
Gd1 C10 C11 C12 -67.2(4) . . . . ?
Gd1 C10 C11 C16 118.6(6) . . . . ?
Gd1 C11 C12 C13 -67.6(4) . . . . ?
Gd1 C11 C12 C17 118.9(6) . . . . ?
Gd1 C12 C13 C9 -67.4(4) . . . . ?
Gd1 C12 C13 C18 124.7(7) . . . . ?
Gd1 C19 C20 C21 -70.9(5) . . . . ?
Gd1 C19 C20 C25 110.1(8) . . . . ?
Gd1 C19 C23 C22 67.7(5) . . . . ?
Gd1 C19 C23 C28 -117.0(7) . . . . ?
Gd1 C20 C21 C22 -67.5(6) . . . . ?
Gd1 C20 C21 C26 121.2(8) . . . . ?
Gd1 C21 C22 C23 -68.6(5) . . . . ?
Gd1 C21 C22 C27 119.3(8) . . . . ?
Gd1 C22 C23 C19 -67.0(5) . . . . ?
Gd1 C22 C23 C28 118.0(8) . . . . ?
O1 C2 C3 C4 -0.2(9) . . . . ?
O1 C2 C3 C8 -179.4(5) . . . . ?
N1 C1 C2 O1 179.6(5) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C1 N1 C8 C3 0.4(6) . . . . ?
C1 N1 C8 C7 -179.4(5) . . . . ?
C1 C1 C2 O1 0.7(10) 2_676 . . . ?
C1 C1 C2 C3 -179.1(6) 2_676 . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C1 C2 C3 C8 0.4(5) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
C2 C3 C8 N1 -0.5(6) . . . . ?
C2 C3 C8 C7 179.3(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C3 C8 N1 -179.8(5) . . . . ?
C4 C3 C8 C7 0.0(7) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C6 C7 C8 N1 179.4(5) . . . . ?
C6 C7 C8 C3 -0.3(8) . . . . ?
C8 N1 C1 C1 178.8(6) . . . 2_676 ?
C8 N1 C1 C2 -0.1(6) . . . . ?
C8 C3 C4 C5 0.1(8) . . . . ?
C9 C10 C11 Gd1 67.4(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C9 C10 C11 C16 -174.0(6) . . . . ?
C10 C9 C13 Gd1 -69.7(4) . . . . ?
C10 C9 C13 C12 -0.9(7) . . . . ?
C10 C9 C13 C18 167.0(6) . . . . ?
C10 C11 C12 Gd1 66.9(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C17 -174.2(6) . . . . ?
C11 C12 C13 Gd1 68.4(4) . . . . ?
C11 C12 C13 C9 1.0(7) . . . . ?
C11 C12 C13 C18 -166.9(6) . . . . ?
C13 C9 C10 Gd1 69.6(4) . . . . ?
C13 C9 C10 C11 0.4(7) . . . . ?
C13 C9 C10 C15 -177.5(6) . . . . ?
C14 C9 C10 Gd1 -110.1(7) . . . . ?
C14 C9 C10 C11 -179.2(6) . . . . ?
C14 C9 C10 C15 2.8(10) . . . . ?
C14 C9 C13 Gd1 110.0(7) . . . . ?
C14 C9 C13 C12 178.8(6) . . . . ?
C14 C9 C13 C18 -13.3(11) . . . . ?
C15 C10 C11 Gd1 -114.6(6) . . . . ?
C15 C10 C11 C12 178.2(6) . . . . ?
C15 C10 C11 C16 4.0(10) . . . . ?
C16 C11 C12 Gd1 -119.0(6) . . . . ?
C16 C11 C12 C13 173.4(6) . . . . ?
C16 C11 C12 C17 -0.1(10) . . . . ?
C17 C12 C13 Gd1 -118.1(6) . . . . ?
C17 C12 C13 C9 174.5(6) . . . . ?
C17 C12 C13 C18 6.6(11) . . . . ?
C19 C20 C21 Gd1 69.6(5) . . . . ?
C19 C20 C21 C22 2.1(9) . . . . ?
C19 C20 C21 C26 -169.2(8) . . . . ?
C20 C19 C23 Gd1 -68.1(5) . . . . ?
C20 C19 C23 C22 -0.4(8) . . . . ?
C20 C19 C23 C28 174.9(7) . . . . ?
C20 C21 C22 Gd1 66.2(6) . . . . ?
C20 C21 C22 C23 -2.4(9) . . . . ?
C20 C21 C22 C27 -174.5(7) . . . . ?
C21 C22 C23 Gd1 68.7(6) . . . . ?
C21 C22 C23 C19 1.7(9) . . . . ?
C21 C22 C23 C28 -173.3(8) . . . . ?
C23 C19 C20 Gd1 69.8(5) . . . . ?
C23 C19 C20 C21 -1.1(9) . . . . ?
C23 C19 C20 C25 179.8(8) . . . . ?
C24 C19 C20 Gd1 -111.9(8) . . . . ?
C24 C19 C20 C21 177.2(7) . . . . ?
C24 C19 C20 C25 -1.9(13) . . . . ?
C24 C19 C23 Gd1 113.6(7) . . . . ?
C24 C19 C23 C22 -178.7(7) . . . . ?
C24 C19 C23 C28 -3.5(12) . . . . ?
C25 C20 C21 Gd1 -111.3(8) . . . . ?
C25 C20 C21 C22 -178.8(8) . . . . ?
C25 C20 C21 C26 9.9(13) . . . . ?
C26 C21 C22 Gd1 -122.5(8) . . . . ?
C26 C21 C22 C23 168.9(8) . . . . ?
C26 C21 C22 C27 -3.2(13) . . . . ?
C27 C22 C23 Gd1 -119.1(8) . . . . ?
C27 C22 C23 C19 173.8(7) . . . . ?
C27 C22 C23 C28 -1.1(13) . . . . ?
K1 O2 C29 C30 -159.3(8) . . . . ?
K1 O2 C32 C31 160.5(8) . . . . ?
K1 O3 C33 C34 -158.1(5) . . . . ?
K1 O3 C36 C35 168.6(7) . . . . ?
K1 O4 C37 C38 -167.7(10) . . . . ?
K1 O4 C40 C39 165.3(10) . . . . ?
O2 C29 C30 C31 -17.3(16) . . . . ?
O3 C33 C34 C35 -21.5(12) . . . . ?
O4 C37 C38 C39 5(2) . . . . ?
C29 O2 C32 C31 -23.5(14) . . . . ?
C29 C30 C31 C32 2.3(16) . . . . ?
C30 C31 C32 O2 13.6(15) . . . . ?
C32 O2 C29 C30 24.8(14) . . . . ?
C33 O3 C36 C35 -3.8(11) . . . . ?
C33 C34 C35 C36 19.6(14) . . . . ?
C34 C35 C36 O3 -10.5(13) . . . . ?
C36 O3 C33 C34 15.1(9) . . . . ?
C37 O4 C40 C39 0.8(18) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?
C38 C39 C40 O4 2(2) . . . . ?
C40 O4 C37 C38 -3.7(19) . . . . ?
O5 C41 C42 C43 20(3) . . . . ?
C41 O5 C44 C43 11(3) . . . . ?
C41 C42 C43 C44 -14(3) . . . . ?
C42 C43 C44 O5 2(3) . . . . ?
C44 O5 C41 C42 -20(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_aral499
_database_code_depnum_ccdc_archive 'CCDC 1531469'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Dy2 N2 O2, C24 H48 K O6, C4 H8 O'
_chemical_formula_sum            'C84 H124 Dy2 K N2 O9'
_chemical_formula_weight         1669.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3721(5)
_cell_length_b                   13.1967(5)
_cell_length_c                   13.7762(5)
_cell_angle_alpha                80.217(3)
_cell_angle_beta                 76.392(3)
_cell_angle_gamma                81.452(3)
_cell_volume                     2140.42(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    150.04(18)
_cell_measurement_theta_max      28.6700
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             865
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16458
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.04(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   37.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -37.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega  -48.00  -15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega  -85.00  -58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000 -150.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0197106000
_diffrn_orient_matrix_UB_12      0.0423652000
_diffrn_orient_matrix_UB_13      -0.0355432000
_diffrn_orient_matrix_UB_21      0.0484266000
_diffrn_orient_matrix_UB_22      -0.0324118000
_diffrn_orient_matrix_UB_23      -0.0198384000
_diffrn_orient_matrix_UB_31      -0.0281266000
_diffrn_orient_matrix_UB_32      -0.0129702000
_diffrn_orient_matrix_UB_33      -0.0347252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7164
_reflns_number_total             8387
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -2.767
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.168
_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)+(0.0728P)²+3.3576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C41 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 O5-C44 = O5-C41
 1.43 with sigma of 0.01
 C43-O5 = O5-C42
 2.3 with sigma of 0.01
 C41-C43 = C44-C42
 2.4 with sigma of 0.01
 O4-C40 = O4-C37
 1.43 with sigma of 0.01
 C38-C37 = C39-C38 = C40-C39
 1.5 with sigma of 0.01
 C40-C38 \\sim C39-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C23 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C21 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C19 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O4 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) = Uanis(C44)
4. Others
 Fixed Sof: O5(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.74961(2) 0.97336(2) 0.32416(2) 0.04209(11) Uani 1 1 d . . . . .
O1 O 0.7208(3) 1.0034(3) 0.4792(2) 0.0475(9) Uani 1 1 d . . . . .
N1 N 0.4455(3) 1.0251(4) 0.6346(3) 0.0401(9) Uani 1 1 d . . . . .
C1 C 0.5182(4) 1.0095(4) 0.5426(3) 0.0378(10) Uani 1 1 d . . . . .
C2 C 0.6312(4) 1.0143(4) 0.5490(3) 0.0398(11) Uani 1 1 d . . . . .
C3 C 0.6263(4) 1.0329(4) 0.6490(3) 0.0368(10) Uani 1 1 d . . . . .
C4 C 0.7079(4) 1.0453(4) 0.6999(4) 0.0425(11) Uani 1 1 d . . . . .
H4 H 0.7828 1.0430 0.6671 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6753(4) 1.0608(5) 0.7992(4) 0.0453(12) Uani 1 1 d . . . . .
H5 H 0.7287 1.0681 0.8343 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5614(4) 1.0658(5) 0.8482(4) 0.0456(12) Uani 1 1 d . . . . .
H6 H 0.5408 1.0768 0.9153 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4793(4) 1.0546(5) 0.7985(4) 0.0431(12) Uani 1 1 d . . . . .
H7 H 0.4044 1.0577 0.8317 0.052 Uiso 1 1 calc R . . . .
C8 C 0.5119(4) 1.0385(4) 0.6972(3) 0.0385(11) Uani 1 1 d . . . . .
C9 C 0.8540(5) 1.1423(6) 0.2773(4) 0.0602(16) Uani 1 1 d . . . . .
C10 C 0.7383(5) 1.1803(5) 0.3014(4) 0.0563(15) Uani 1 1 d . . . . .
C11 C 0.6899(5) 1.1614(6) 0.2244(5) 0.0586(15) Uani 1 1 d . . . . .
C12 C 0.7750(5) 1.1114(6) 0.1530(4) 0.0588(16) Uani 1 1 d . . . . .
C13 C 0.8757(5) 1.1009(6) 0.1859(4) 0.0617(17) Uani 1 1 d . . . . .
C14 C 0.9391(7) 1.1454(8) 0.3398(6) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.9090 1.1210 0.4092 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.9560 1.2152 0.3337 0.132 Uiso 1 1 calc GR . . . .
H14C H 1.0063 1.1019 0.3159 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.6794(7) 1.2353(6) 0.3904(5) 0.077(2) Uani 1 1 d . . . . .
H15A H 0.6027 1.2215 0.4101 0.116 Uiso 1 1 calc GR . . . .
H15B H 0.6826 1.3084 0.3719 0.116 Uiso 1 1 calc GR . . . .
H15C H 0.7157 1.2108 0.4458 0.116 Uiso 1 1 calc GR . . . .
C16 C 0.5716(6) 1.1992(7) 0.2138(7) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.5466 1.1534 0.1787 0.124 Uiso 1 1 calc GR . . . .
H16B H 0.5692 1.2676 0.1765 0.124 Uiso 1 1 calc GR . . . .
H16C H 0.5238 1.2007 0.2795 0.124 Uiso 1 1 calc GR . . . .
C17 C 0.7610(7) 1.0835(7) 0.0503(5) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.7862 1.0115 0.0467 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.8047 1.1249 -0.0048 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.6836 1.0970 0.0465 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.9910(7) 1.0734(8) 0.1246(6) 0.096(3) Uani 1 1 d . . . . .
H18A H 1.0432 1.0563 0.1681 0.145 Uiso 1 1 calc GR . . . .
H18B H 1.0127 1.1312 0.0748 0.145 Uiso 1 1 calc GR . . . .
H18C H 0.9906 1.0150 0.0916 0.145 Uiso 1 1 calc GR . . . .
C19 C 0.7818(6) 0.7825(6) 0.4204(5) 0.0674(18) Uani 1 1 d . U . . .
C20 C 0.8873(6) 0.8149(6) 0.3836(6) 0.0693(19) Uani 1 1 d . . . . .
C21 C 0.9132(6) 0.8210(7) 0.2809(6) 0.081(2) Uani 1 1 d . U . . .
C22 C 0.8237(8) 0.7954(7) 0.2508(5) 0.084(2) Uani 1 1 d . U . . .
C23 C 0.7395(6) 0.7690(6) 0.3389(8) 0.080(2) Uani 1 1 d . U . . .
C24 C 0.7220(11) 0.7610(9) 0.5300(6) 0.130(4) Uani 1 1 d . U . . .
H24A H 0.7622 0.7850 0.5718 0.195 Uiso 1 1 calc GR . . . .
H24B H 0.7183 0.6880 0.5489 0.195 Uiso 1 1 calc GR . . . .
H24C H 0.6475 0.7966 0.5388 0.195 Uiso 1 1 calc GR . . . .
C25 C 0.9644(10) 0.8394(9) 0.4457(10) 0.143(5) Uani 1 1 d . . . . .
H25A H 0.9686 0.9126 0.4350 0.215 Uiso 1 1 calc GR . . . .
H25B H 1.0378 0.8039 0.4253 0.215 Uiso 1 1 calc GR . . . .
H25C H 0.9354 0.8172 0.5159 0.215 Uiso 1 1 calc GR . . . .
C26 C 1.0306(8) 0.8359(9) 0.2175(9) 0.134(4) Uani 1 1 d . U . . .
H26A H 1.0311 0.8367 0.1476 0.201 Uiso 1 1 calc GR . . . .
H26B H 1.0831 0.7800 0.2385 0.201 Uiso 1 1 calc GR . . . .
H26C H 1.0514 0.9003 0.2267 0.201 Uiso 1 1 calc GR . . . .
C27 C 0.8211(11) 0.7813(8) 0.1427(7) 0.120(3) Uani 1 1 d . U . . .
H27A H 0.7448 0.7863 0.1363 0.179 Uiso 1 1 calc GR . . . .
H27B H 0.8586 0.7146 0.1288 0.179 Uiso 1 1 calc GR . . . .
H27C H 0.8583 0.8343 0.0956 0.179 Uiso 1 1 calc GR . . . .
C28 C 0.6319(8) 0.7243(7) 0.3466(10) 0.112(3) Uani 1 1 d . U . . .
H28A H 0.5760 0.7488 0.4014 0.168 Uiso 1 1 calc GR . . . .
H28B H 0.6446 0.6501 0.3587 0.168 Uiso 1 1 calc GR . . . .
H28C H 0.6065 0.7455 0.2848 0.168 Uiso 1 1 calc GR . . . .
K1 K 0.5000 1.5000 0.0000 0.0771(7) Uani 1 2 d S T P . .
O2 O 0.4377(7) 1.5652(5) 0.1894(6) 0.110(2) Uani 1 1 d . . . . .
O3 O 0.3782(4) 1.3421(4) 0.0859(4) 0.0738(13) Uani 1 1 d . . . . .
O4 O 0.7010(8) 1.4263(8) 0.0401(9) 0.166(3) Uani 1 1 d D U . . .
C29 C 0.4610(16) 1.5173(11) 0.2805(16) 0.170(7) Uani 1 1 d . . . . .
H29A H 0.5347 1.5307 0.2845 0.204 Uiso 1 1 calc R . . . .
H29B H 0.4613 1.4431 0.2851 0.204 Uiso 1 1 calc R . . . .
C30 C 0.3816(14) 1.5535(11) 0.3603(12) 0.163(6) Uani 1 1 d . . . . .
H30A H 0.4164 1.5594 0.4150 0.196 Uiso 1 1 calc R . . . .
H30B H 0.3241 1.5072 0.3855 0.196 Uiso 1 1 calc R . . . .
C31 C 0.3343(11) 1.6547(9) 0.3188(9) 0.129(4) Uani 1 1 d . . . . .
H31A H 0.2534 1.6590 0.3304 0.155 Uiso 1 1 calc R . . . .
H31B H 0.3543 1.7095 0.3477 0.155 Uiso 1 1 calc R . . . .
C32 C 0.3848(15) 1.6603(9) 0.2127(10) 0.158(6) Uani 1 1 d . . . . .
H32A H 0.3275 1.6835 0.1738 0.189 Uiso 1 1 calc R . . . .
H32B H 0.4387 1.7104 0.1946 0.189 Uiso 1 1 calc R . . . .
C33 C 0.3716(9) 1.2629(8) 0.0314(7) 0.097(3) Uani 1 1 d . . . . .
H33A H 0.4371 1.2121 0.0292 0.116 Uiso 1 1 calc R . . . .
H33B H 0.3650 1.2909 -0.0370 0.116 Uiso 1 1 calc R . . . .
C34 C 0.2666(11) 1.2151(9) 0.0898(8) 0.121(4) Uani 1 1 d . U . . .
H34A H 0.2042 1.2422 0.0580 0.145 Uiso 1 1 calc R . . . .
H34B H 0.2783 1.1405 0.0917 0.145 Uiso 1 1 calc R . . . .
C35 C 0.2448(11) 1.2409(11) 0.1869(9) 0.141(5) Uani 1 1 d . . . . .
H35A H 0.2717 1.1833 0.2324 0.169 Uiso 1 1 calc R . . . .
H35B H 0.1649 1.2571 0.2113 0.169 Uiso 1 1 calc R . . . .
C36 C 0.3024(7) 1.3304(8) 0.1825(7) 0.096(3) Uani 1 1 d . . . . .
H36A H 0.2490 1.3919 0.1899 0.115 Uiso 1 1 calc R . . . .
H36B H 0.3431 1.3199 0.2362 0.115 Uiso 1 1 calc R . . . .
C37 C 0.7430(13) 1.4542(15) 0.1171(13) 0.203(5) Uani 1 1 d D U . . .
H37A H 0.6983 1.4291 0.1822 0.243 Uiso 1 1 calc R . . . .
H37B H 0.7373 1.5291 0.1109 0.243 Uiso 1 1 calc R . . . .
C38 C 0.8624(13) 1.4102(17) 0.1116(14) 0.219(5) Uani 1 1 d D U . . .
H38A H 0.9083 1.4636 0.1120 0.263 Uiso 1 1 calc R . . . .
H38B H 0.8693 1.3561 0.1677 0.263 Uiso 1 1 calc R . . . .
C39 C 0.8951(11) 1.3682(16) 0.0158(15) 0.212(5) Uani 1 1 d D U . . .
H39A H 0.9301 1.2975 0.0255 0.254 Uiso 1 1 calc R . . . .
H39B H 0.9474 1.4095 -0.0328 0.254 Uiso 1 1 calc R . . . .
C40 C 0.7891(12) 1.3723(15) -0.0198(13) 0.204(5) Uani 1 1 d D U . . .
H40A H 0.7989 1.4059 -0.0892 0.245 Uiso 1 1 calc R . . . .
H40B H 0.7720 1.3025 -0.0177 0.245 Uiso 1 1 calc R . . . .
O5 O 1.0621(9) 0.4935(9) 0.3095(12) 0.122(5) Uani 0.5 1 d D U . . .
C41 C 0.9776(14) 0.5762(9) 0.3202(19) 0.125(8) Uani 0.5 1 d D . . . .
H41A H 0.9680 0.6122 0.2548 0.149 Uiso 0.5 1 calc R . . . .
H41B H 0.9952 0.6249 0.3581 0.149 Uiso 0.5 1 calc R . . . .
C42 C 0.8741(10) 0.5285(12) 0.3762(19) 0.129(8) Uani 0.5 1 d D . . . .
H42A H 0.8362 0.5652 0.4323 0.155 Uiso 0.5 1 calc R . . . .
H42B H 0.8231 0.5311 0.3319 0.155 Uiso 0.5 1 calc R . . . .
C43 C 0.9106(11) 0.4203(11) 0.4132(16) 0.104(5) Uani 0.5 1 d D . . . .
H43A H 0.8651 0.3739 0.3977 0.125 Uiso 0.5 1 calc R . . . .
H43B H 0.9037 0.4110 0.4857 0.125 Uiso 0.5 1 calc R . . . .
C44 C 1.0305(11) 0.3981(9) 0.3608(17) 0.104(5) Uani 0.5 1 d D . . . .
H44A H 1.0765 0.3699 0.4093 0.125 Uiso 0.5 1 calc R . . . .
H44B H 1.0378 0.3490 0.3139 0.125 Uiso 0.5 1 calc R . . . .


_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 2.176(3) . ?
Dy1 N1 2.343(4) 2_676 ?
Dy1 C9 2.652(6) . ?
Dy1 C10 2.682(7) . ?
Dy1 C11 2.715(7) . ?
Dy1 C12 2.709(6) . ?
Dy1 C13 2.681(6) . ?
Dy1 C19 2.661(7) . ?
Dy1 C20 2.638(7) . ?
Dy1 C21 2.669(8) . ?
Dy1 C22 2.665(8) . ?
Dy1 C23 2.690(8) . ?
O1 C2 1.293(6) . ?
N1 Dy1 2.343(4) 2_676 ?
N1 C1 1.398(6) . ?
N1 C8 1.371(6) . ?
C1 C1 1.423(9) 2_676 ?
C1 C2 1.433(6) . ?
C2 C3 1.426(6) . ?
C3 C4 1.399(6) . ?
C3 C8 1.412(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(7) . ?
C9 C10 1.425(9) . ?
C9 C13 1.410(8) . ?
C9 C14 1.518(9) . ?
C10 C11 1.407(9) . ?
C10 C15 1.512(9) . ?
C11 C12 1.428(9) . ?
C11 C16 1.506(10) . ?
C12 C13 1.403(9) . ?
C12 C17 1.574(9) . ?
C13 C18 1.504(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.388(10) . ?
C19 C23 1.393(11) . ?
C19 C24 1.516(9) . ?
C20 C21 1.366(10) . ?
C20 C25 1.521(10) . ?
C21 C22 1.373(12) . ?
C21 C26 1.531(10) . ?
C22 C23 1.432(12) . ?
C22 C27 1.541(10) . ?
C23 C28 1.509(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
K1 O2 2.786(7) 2_685 ?
K1 O2 2.786(7) . ?
K1 O3 2.696(4) . ?
K1 O3 2.696(4) 2_685 ?
K1 O4 2.679(10) 2_685 ?
K1 O4 2.680(10) . ?
O2 C29 1.379(18) . ?
O2 C32 1.378(13) . ?
O3 C33 1.409(9) . ?
O3 C36 1.435(10) . ?
O4 C37 1.408(9) . ?
O4 C40 1.387(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.390(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.456(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.441(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.392(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.454(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.494(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.463(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.496(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O5 C41 1.396(9) . ?
O5 C44 1.397(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.497(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.474(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.499(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 N1 81.83(13) . 2_676 ?
O1 Dy1 C9 85.32(16) . . ?
O1 Dy1 C10 77.78(17) . . ?
O1 Dy1 C11 102.84(19) . . ?
O1 Dy1 C12 128.22(18) . . ?
O1 Dy1 C13 115.70(17) . . ?
O1 Dy1 C19 78.90(19) . . ?
O1 Dy1 C20 83.9(2) . . ?
O1 Dy1 C21 113.0(2) . . ?
O1 Dy1 C22 128.5(2) . . ?
O1 Dy1 C23 104.8(2) . . ?
N1 Dy1 C9 124.06(19) 2_676 . ?
N1 Dy1 C10 93.11(17) 2_676 . ?
N1 Dy1 C11 80.26(17) 2_676 . ?
N1 Dy1 C12 100.58(17) 2_676 . ?
N1 Dy1 C13 129.13(19) 2_676 . ?
N1 Dy1 C19 92.7(2) 2_676 . ?
N1 Dy1 C20 123.0(2) 2_676 . ?
N1 Dy1 C21 131.2(2) 2_676 . ?
N1 Dy1 C22 104.1(3) 2_676 . ?
N1 Dy1 C23 81.45(19) 2_676 . ?
C9 Dy1 C10 31.0(2) . . ?
C9 Dy1 C11 50.26(19) . . ?
C9 Dy1 C12 50.31(18) . . ?
C9 Dy1 C13 30.65(19) . . ?
C9 Dy1 C19 137.4(2) . . ?
C9 Dy1 C21 103.9(2) . . ?
C9 Dy1 C22 125.6(3) . . ?
C9 Dy1 C23 154.1(2) . . ?
C10 Dy1 C11 30.21(19) . . ?
C10 Dy1 C12 50.47(18) . . ?
C10 Dy1 C23 173.46(19) . . ?
C12 Dy1 C11 30.5(2) . . ?
C13 Dy1 C10 50.77(19) . . ?
C13 Dy1 C11 50.1(2) . . ?
C13 Dy1 C12 30.2(2) . . ?
C13 Dy1 C23 130.9(3) . . ?
C19 Dy1 C10 154.9(2) . . ?
C19 Dy1 C11 172.3(2) . . ?
C19 Dy1 C12 151.0(2) . . ?
C19 Dy1 C13 136.0(2) . . ?
C19 Dy1 C21 49.8(2) . . ?
C19 Dy1 C22 50.1(2) . . ?
C19 Dy1 C23 30.2(2) . . ?
C20 Dy1 C9 109.2(2) . . ?
C20 Dy1 C10 136.5(2) . . ?
C20 Dy1 C11 156.7(2) . . ?
C20 Dy1 C12 130.4(2) . . ?
C20 Dy1 C13 106.7(2) . . ?
C20 Dy1 C19 30.4(2) . . ?
C20 Dy1 C21 29.8(2) . . ?
C20 Dy1 C22 49.5(2) . . ?
C20 Dy1 C23 50.0(2) . . ?
C21 Dy1 C10 134.6(2) . . ?
C21 Dy1 C11 134.0(2) . . ?
C21 Dy1 C12 103.7(2) . . ?
C21 Dy1 C13 87.6(2) . . ?
C21 Dy1 C23 50.2(2) . . ?
C22 Dy1 C10 149.8(2) . . ?
C22 Dy1 C11 128.6(2) . . ?
C22 Dy1 C12 101.4(2) . . ?
C22 Dy1 C13 99.8(3) . . ?
C22 Dy1 C21 29.8(3) . . ?
C22 Dy1 C23 31.0(3) . . ?
C23 Dy1 C11 144.0(2) . . ?
C23 Dy1 C12 126.8(3) . . ?
C2 O1 Dy1 132.8(3) . . ?
C1 N1 Dy1 127.7(3) . 2_676 ?
C8 N1 Dy1 126.5(3) . 2_676 ?
C8 N1 C1 105.8(4) . . ?
N1 C1 C1 123.4(5) . 2_676 ?
N1 C1 C2 110.0(4) . . ?
C1 C1 C2 126.6(5) 2_676 . ?
O1 C2 C1 127.6(4) . . ?
O1 C2 C3 126.0(4) . . ?
C3 C2 C1 106.3(4) . . ?
C4 C3 C2 133.2(4) . . ?
C4 C3 C8 121.2(4) . . ?
C8 C3 C2 105.6(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(5) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 112.3(4) . . ?
N1 C8 C7 128.1(4) . . ?
C7 C8 C3 119.6(4) . . ?
C10 C9 Dy1 75.7(4) . . ?
C10 C9 C14 125.8(6) . . ?
C13 C9 Dy1 75.8(4) . . ?
C13 C9 C10 108.4(5) . . ?
C13 C9 C14 125.8(7) . . ?
C14 C9 Dy1 114.6(5) . . ?
C9 C10 Dy1 73.3(4) . . ?
C9 C10 C15 126.4(6) . . ?
C11 C10 Dy1 76.2(4) . . ?
C11 C10 C9 107.2(5) . . ?
C11 C10 C15 126.3(7) . . ?
C15 C10 Dy1 118.4(4) . . ?
C10 C11 Dy1 73.6(4) . . ?
C10 C11 C12 108.4(6) . . ?
C10 C11 C16 125.1(7) . . ?
C12 C11 Dy1 74.5(4) . . ?
C12 C11 C16 126.2(6) . . ?
C16 C11 Dy1 123.3(5) . . ?
C11 C12 Dy1 75.0(4) . . ?
C11 C12 C17 126.0(6) . . ?
C13 C12 Dy1 73.8(4) . . ?
C13 C12 C11 107.8(5) . . ?
C13 C12 C17 126.0(6) . . ?
C17 C12 Dy1 121.8(4) . . ?
C9 C13 Dy1 73.5(3) . . ?
C9 C13 C18 124.3(6) . . ?
C12 C13 Dy1 76.0(3) . . ?
C12 C13 C9 108.2(6) . . ?
C12 C13 C18 126.1(6) . . ?
C18 C13 Dy1 126.9(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Dy1 73.9(4) . . ?
C20 C19 C23 108.3(6) . . ?
C20 C19 C24 127.1(8) . . ?
C23 C19 Dy1 76.1(4) . . ?
C23 C19 C24 124.6(9) . . ?
C24 C19 Dy1 117.8(6) . . ?
C19 C20 Dy1 75.7(4) . . ?
C19 C20 C25 126.5(8) . . ?
C21 C20 Dy1 76.3(4) . . ?
C21 C20 C19 109.2(6) . . ?
C21 C20 C25 124.3(9) . . ?
C25 C20 Dy1 115.1(6) . . ?
C20 C21 Dy1 73.8(4) . . ?
C20 C21 C22 108.3(6) . . ?
C20 C21 C26 122.8(9) . . ?
C22 C21 Dy1 74.9(4) . . ?
C22 C21 C26 128.1(9) . . ?
C26 C21 Dy1 125.1(6) . . ?
C21 C22 Dy1 75.2(5) . . ?
C21 C22 C23 108.3(6) . . ?
C21 C22 C27 125.8(9) . . ?
C23 C22 Dy1 75.4(4) . . ?
C23 C22 C27 125.2(9) . . ?
C27 C22 Dy1 122.6(6) . . ?
C19 C23 Dy1 73.8(4) . . ?
C19 C23 C22 105.8(6) . . ?
C19 C23 C28 125.2(9) . . ?
C22 C23 Dy1 73.6(5) . . ?
C22 C23 C28 128.6(9) . . ?
C28 C23 Dy1 122.6(5) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 K1 O2 180.0 . 2_685 ?
O3 K1 O2 94.67(18) . 2_685 ?
O3 K1 O2 85.33(18) 2_685 2_685 ?
O3 K1 O2 94.67(18) 2_685 . ?
O3 K1 O2 85.33(18) . . ?
O3 K1 O3 180.0 . 2_685 ?
O4 K1 O2 88.5(3) . . ?
O4 K1 O2 91.5(3) 2_685 . ?
O4 K1 O2 91.5(3) . 2_685 ?
O4 K1 O2 88.5(3) 2_685 2_685 ?
O4 K1 O3 102.1(3) 2_685 2_685 ?
O4 K1 O3 77.9(3) . 2_685 ?
O4 K1 O3 102.1(3) . . ?
O4 K1 O3 77.9(3) 2_685 . ?
O4 K1 O4 180.0 2_685 . ?
C29 O2 K1 130.0(8) . . ?
C32 O2 K1 127.5(8) . . ?
C32 O2 C29 102.2(10) . . ?
C33 O3 K1 121.3(5) . . ?
C33 O3 C36 110.0(6) . . ?
C36 O3 K1 128.3(5) . . ?
C37 O4 K1 124.4(9) . . ?
C40 O4 K1 127.4(11) . . ?
C40 O4 C37 107.2(13) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 C30 110.7(13) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C31 105.2(12) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 C30 102.8(10) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
O2 C32 C31 111.0(11) . . ?
O2 C32 H32A 109.4 . . ?
O2 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O3 C33 H33A 110.9 . . ?
O3 C33 H33B 110.9 . . ?
O3 C33 C34 104.1(8) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 C33 106.9(8) . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C34 C35 C36 107.5(9) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
O3 C36 C35 106.9(8) . . ?
O3 C36 H36A 110.3 . . ?
O3 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O4 C37 H37A 109.4 . . ?
O4 C37 H37B 109.4 . . ?
O4 C37 C38 111.1(11) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 C37 104.2(8) . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C38 C39 C40 105.7(8) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
O4 C40 C39 110.7(11) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 O5 C44 114.8(6) . . ?
O5 C41 H41A 110.7 . . ?
O5 C41 H41B 110.7 . . ?
O5 C41 C42 105.2(6) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 C41 106.6(6) . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C42 C43 C44 106.8(6) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O5 C44 C43 105.2(6) . . ?
O5 C44 H44A 110.7 . . ?
O5 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?

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
Dy1 O1 C2 C1 -0.2(9) . . . . ?
Dy1 O1 C2 C3 179.2(4) . . . . ?
Dy1 N1 C1 C1 -0.7(9) 2_676 . . 2_676 ?
Dy1 N1 C1 C2 -179.9(4) 2_676 . . . ?
Dy1 N1 C8 C3 179.8(3) 2_676 . . . ?
Dy1 N1 C8 C7 0.8(8) 2_676 . . . ?
Dy1 C9 C10 C11 -69.3(5) . . . . ?
Dy1 C9 C10 C15 113.4(7) . . . . ?
Dy1 C9 C13 C12 68.7(5) . . . . ?
Dy1 C9 C13 C18 -123.8(8) . . . . ?
Dy1 C10 C11 C12 -67.0(5) . . . . ?
Dy1 C10 C11 C16 119.5(7) . . . . ?
Dy1 C11 C12 C13 -67.1(5) . . . . ?
Dy1 C11 C12 C17 118.6(6) . . . . ?
Dy1 C12 C13 C9 -67.0(5) . . . . ?
Dy1 C12 C13 C18 125.7(8) . . . . ?
Dy1 C19 C20 C21 -69.7(6) . . . . ?
Dy1 C19 C20 C25 110.9(9) . . . . ?
Dy1 C19 C23 C22 67.1(5) . . . . ?
Dy1 C19 C23 C28 -118.8(8) . . . . ?
Dy1 C20 C21 C22 -67.6(6) . . . . ?
Dy1 C20 C21 C26 121.7(9) . . . . ?
Dy1 C21 C22 C23 -68.8(6) . . . . ?
Dy1 C21 C22 C27 119.8(9) . . . . ?
Dy1 C22 C23 C19 -67.2(5) . . . . ?
Dy1 C22 C23 C28 118.9(9) . . . . ?
O1 C2 C3 C4 0.7(10) . . . . ?
O1 C2 C3 C8 -179.6(5) . . . . ?
N1 C1 C2 O1 179.9(5) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
C1 N1 C8 C3 0.4(6) . . . . ?
C1 N1 C8 C7 -178.6(6) . . . . ?
C1 C1 C2 O1 0.7(11) 2_676 . . . ?
C1 C1 C2 C3 -178.8(7) 2_676 . . . ?
C1 C2 C3 C4 -179.8(6) . . . . ?
C1 C2 C3 C8 -0.1(6) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
C2 C3 C8 N1 -0.1(6) . . . . ?
C2 C3 C8 C7 178.9(5) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C4 C3 C8 N1 179.6(5) . . . . ?
C4 C3 C8 C7 -1.4(8) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C6 C7 C8 N1 179.6(5) . . . . ?
C6 C7 C8 C3 0.7(8) . . . . ?
C8 N1 C1 C1 178.7(7) . . . 2_676 ?
C8 N1 C1 C2 -0.4(6) . . . . ?
C8 C3 C4 C5 1.5(8) . . . . ?
C9 C10 C11 Dy1 67.3(5) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C9 C10 C11 C16 -173.2(7) . . . . ?
C10 C9 C13 Dy1 -69.3(5) . . . . ?
C10 C9 C13 C12 -0.6(8) . . . . ?
C10 C9 C13 C18 166.9(7) . . . . ?
C10 C11 C12 Dy1 66.4(5) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C10 C11 C12 C17 -175.0(6) . . . . ?
C11 C12 C13 Dy1 67.9(5) . . . . ?
C11 C12 C13 C9 0.8(8) . . . . ?
C11 C12 C13 C18 -166.4(7) . . . . ?
C13 C9 C10 Dy1 69.4(5) . . . . ?
C13 C9 C10 C11 0.2(8) . . . . ?
C13 C9 C10 C15 -177.2(7) . . . . ?
C14 C9 C10 Dy1 -110.2(7) . . . . ?
C14 C9 C10 C11 -179.5(7) . . . . ?
C14 C9 C10 C15 3.2(12) . . . . ?
C14 C9 C13 Dy1 110.3(7) . . . . ?
C14 C9 C13 C12 179.0(7) . . . . ?
C14 C9 C13 C18 -13.5(12) . . . . ?
C15 C10 C11 Dy1 -115.3(7) . . . . ?
C15 C10 C11 C12 177.7(6) . . . . ?
C15 C10 C11 C16 4.2(11) . . . . ?
C16 C11 C12 Dy1 -120.2(7) . . . . ?
C16 C11 C12 C13 172.7(7) . . . . ?
C16 C11 C12 C17 -1.6(11) . . . . ?
C17 C12 C13 Dy1 -117.9(7) . . . . ?
C17 C12 C13 C9 175.1(6) . . . . ?
C17 C12 C13 C18 7.9(12) . . . . ?
C19 C20 C21 Dy1 69.3(6) . . . . ?
C19 C20 C21 C22 1.7(10) . . . . ?
C19 C20 C21 C26 -169.0(8) . . . . ?
C20 C19 C23 Dy1 -67.5(6) . . . . ?
C20 C19 C23 C22 -0.4(9) . . . . ?
C20 C19 C23 C28 173.7(8) . . . . ?
C20 C21 C22 Dy1 66.9(6) . . . . ?
C20 C21 C22 C23 -1.9(10) . . . . ?
C20 C21 C22 C27 -173.3(8) . . . . ?
C21 C22 C23 Dy1 68.7(6) . . . . ?
C21 C22 C23 C19 1.5(9) . . . . ?
C21 C22 C23 C28 -172.4(8) . . . . ?
C23 C19 C20 Dy1 69.0(5) . . . . ?
C23 C19 C20 C21 -0.7(9) . . . . ?
C23 C19 C20 C25 179.8(8) . . . . ?
C24 C19 C20 Dy1 -113.0(8) . . . . ?
C24 C19 C20 C21 177.3(8) . . . . ?
C24 C19 C20 C25 -2.2(14) . . . . ?
C24 C19 C23 Dy1 114.4(8) . . . . ?
C24 C19 C23 C22 -178.5(8) . . . . ?
C24 C19 C23 C28 -4.4(13) . . . . ?
C25 C20 C21 Dy1 -111.2(9) . . . . ?
C25 C20 C21 C22 -178.9(8) . . . . ?
C25 C20 C21 C26 10.4(14) . . . . ?
C26 C21 C22 Dy1 -123.1(10) . . . . ?
C26 C21 C22 C23 168.1(9) . . . . ?
C26 C21 C22 C27 -3.3(15) . . . . ?
C27 C22 C23 Dy1 -119.8(8) . . . . ?
C27 C22 C23 C19 172.9(8) . . . . ?
C27 C22 C23 C28 -0.9(14) . . . . ?
K1 O2 C29 C30 -156.7(10) . . . . ?
K1 O2 C32 C31 161.2(9) . . . . ?
K1 O3 C33 C34 -159.8(6) . . . . ?
K1 O3 C36 C35 171.2(8) . . . . ?
K1 O4 C37 C38 -172.8(12) . . . . ?
K1 O4 C40 C39 165.6(12) . . . . ?
O2 C29 C30 C31 -23(2) . . . . ?
O3 C33 C34 C35 -21.0(13) . . . . ?
O4 C37 C38 C39 9(2) . . . . ?
C29 O2 C32 C31 -24.8(18) . . . . ?
C29 C30 C31 C32 6.5(19) . . . . ?
C30 C31 C32 O2 11.6(19) . . . . ?
C32 O2 C29 C30 29.5(18) . . . . ?
C33 O3 C36 C35 -1.1(12) . . . . ?
C33 C34 C35 C36 20.6(15) . . . . ?
C34 C35 C36 O3 -12.7(15) . . . . ?
C36 O3 C33 C34 13.0(10) . . . . ?
C37 O4 C40 C39 -3(2) . . . . ?
C37 C38 C39 C40 -10(2) . . . . ?
C38 C39 C40 O4 8(3) . . . . ?
C40 O4 C37 C38 -4(2) . . . . ?
O5 C41 C42 C43 11(3) . . . . ?
C41 O5 C44 C43 -1(3) . . . . ?
C41 C42 C43 C44 -12(3) . . . . ?
C42 C43 C44 O5 8(3) . . . . ?
C44 O5 C41 C42 -7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_aral496
_database_code_depnum_ccdc_archive 'CCDC 1531470'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H108 Gd2 K2 N2 O7'
_chemical_formula_sum            'C76 H108 Gd2 K2 N2 O7'
_chemical_formula_weight         1554.34
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     Gd
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'
Gd Gd -0.1653 3.9035 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6471(13)
_cell_length_b                   11.6604(4)
_cell_length_c                   26.166(2)
_cell_angle_alpha                90
_cell_angle_beta                 134.109(14)
_cell_angle_gamma                90
_cell_volume                     3646.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      28.5640
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.271
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  90.00   1.00    4.00    --   18.86   0.00 -30.00  131
  2  ω     70.00  95.00   1.00    4.00    --   18.86 178.00 -30.00   25
  3  ω     63.00  92.00   1.00    4.00    --   18.86 178.00   0.00   29
  4  ω    -45.00   1.00   1.00    4.00    --   18.86 -57.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335868000
_diffrn_orient_matrix_UB_12      -0.0111039000
_diffrn_orient_matrix_UB_13      -0.0069311000
_diffrn_orient_matrix_UB_21      0.0169471000
_diffrn_orient_matrix_UB_22      -0.0530353000
_diffrn_orient_matrix_UB_23      0.0183309000
_diffrn_orient_matrix_UB_31      -0.0459476000
_diffrn_orient_matrix_UB_32      -0.0276125000
_diffrn_orient_matrix_UB_33      -0.0322454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5963
_reflns_number_total             7156
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.071
_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)+(0.0216P)²+2.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: O4(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.94359(2) 0.38151(2) 0.35639(2) 0.01486(6) Uani 1 1 d . . . . .
O1 O 0.84223(18) 0.4996(2) 0.35461(11) 0.0183(6) Uani 1 1 d . . . . .
N1 N 0.9238(2) 0.5779(3) 0.51952(14) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.9463(3) 0.5264(3) 0.48150(16) 0.0137(8) Uani 1 1 d . . . . .
C2 C 0.8539(3) 0.5375(3) 0.40781(17) 0.0153(8) Uani 1 1 d . . . . .
C3 C 0.7705(3) 0.5974(3) 0.39864(17) 0.0153(8) Uani 1 1 d . . . . .
C4 C 0.6612(3) 0.6331(3) 0.33847(18) 0.0195(8) Uani 1 1 d . . . . .
H4 H 0.6307 0.6181 0.2930 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5999(3) 0.6906(3) 0.3478(2) 0.0245(9) Uani 1 1 d . . . . .
H5 H 0.5271 0.7135 0.3081 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6459(3) 0.7152(3) 0.41669(19) 0.0233(9) Uani 1 1 d . . . . .
H6 H 0.6033 0.7549 0.4218 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7534(3) 0.6809(3) 0.47671(19) 0.0215(9) Uani 1 1 d . . . . .
H7 H 0.7829 0.6974 0.5218 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8176(3) 0.6209(3) 0.46882(17) 0.0166(8) Uani 1 1 d . . . . .
C9 C 0.9812(3) 0.5813(3) 0.32193(19) 0.0215(9) Uani 1 1 d . . . . .
C10 C 1.0785(3) 0.5159(4) 0.35683(18) 0.0195(8) Uani 1 1 d . . . . .
C11 C 1.0512(3) 0.4216(4) 0.31308(18) 0.0203(9) Uani 1 1 d . . . . .
C12 C 0.9354(3) 0.4298(4) 0.25020(18) 0.0207(9) Uani 1 1 d . . . . .
C13 C 0.8916(3) 0.5276(4) 0.25578(18) 0.0208(9) Uani 1 1 d . . . . .
C14 C 0.9725(3) 0.6880(4) 0.3506(2) 0.0301(10) Uani 1 1 d . . . . .
H14A H 0.9011 0.6894 0.3357 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.9799 0.7546 0.3326 0.045 Uiso 1 1 calc GR . . . .
H14C H 1.0309 0.6877 0.4016 0.045 Uiso 1 1 calc GR . . . .
C15 C 1.1938(3) 0.5524(4) 0.42447(19) 0.0308(10) Uani 1 1 d . . . . .
H15A H 1.1900 0.5853 0.4564 0.046 Uiso 1 1 calc GR . . . .
H15B H 1.2225 0.6083 0.4136 0.046 Uiso 1 1 calc GR . . . .
H15C H 1.2424 0.4869 0.4465 0.046 Uiso 1 1 calc GR . . . .
C16 C 1.1312(3) 0.3349(4) 0.3263(2) 0.0299(10) Uani 1 1 d . . . . .
H16A H 1.1876 0.3167 0.3761 0.045 Uiso 1 1 calc GR . . . .
H16B H 1.1660 0.3663 0.3117 0.045 Uiso 1 1 calc GR . . . .
H16C H 1.0910 0.2665 0.2995 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.8737(3) 0.3607(4) 0.18295(19) 0.0334(11) Uani 1 1 d . . . . .
H17A H 0.9088 0.2871 0.1948 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.8757 0.4006 0.1518 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.7974 0.3504 0.1596 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.7722(3) 0.5679(4) 0.2016(2) 0.0339(11) Uani 1 1 d . . . . .
H18A H 0.7258 0.5091 0.1666 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.7669 0.6360 0.1788 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.7476 0.5845 0.2248 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.8061(3) 0.2340(3) 0.34590(19) 0.0209(9) Uani 1 1 d . . . . .
C20 C 0.7846(3) 0.2176(4) 0.28343(18) 0.0212(9) Uani 1 1 d . . . . .
C21 C 0.8795(3) 0.1624(4) 0.30395(19) 0.0229(9) Uani 1 1 d . . . . .
C22 C 0.9594(3) 0.1484(3) 0.3788(2) 0.0229(9) Uani 1 1 d . . . . .
C23 C 0.9140(3) 0.1919(3) 0.40451(18) 0.0219(9) Uani 1 1 d . . . . .
C24 C 0.7265(3) 0.2855(4) 0.3487(2) 0.0305(10) Uani 1 1 d . . . . .
H24A H 0.7681 0.3193 0.3947 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.6783 0.2267 0.3406 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.6822 0.3434 0.3127 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.6764(3) 0.2464(4) 0.20799(18) 0.0339(11) Uani 1 1 d . . . . .
H25A H 0.6461 0.3163 0.2082 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.6236 0.1853 0.1894 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.6911 0.2559 0.1787 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.8868(4) 0.1066(4) 0.2557(2) 0.0352(11) Uani 1 1 d . . . . .
H26A H 0.8279 0.1352 0.2081 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.8791 0.0251 0.2560 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.9579 0.1238 0.2720 0.053 Uiso 1 1 calc GR . . . .
C27 C 1.0669(3) 0.0815(4) 0.4209(2) 0.0367(11) Uani 1 1 d . . . . .
H27A H 1.1014 0.1001 0.4041 0.055 Uiso 1 1 calc GR . . . .
H27B H 1.0509 0.0008 0.4149 0.055 Uiso 1 1 calc GR . . . .
H27C H 1.1168 0.1010 0.4704 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.9685(3) 0.1863(4) 0.48055(19) 0.0345(11) Uani 1 1 d . . . . .
H28A H 1.0466 0.2044 0.5120 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.9604 0.1104 0.4907 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.9333 0.2404 0.4874 0.052 Uiso 1 1 calc GR . . . .
O3 O 0.6142(2) 0.2244(3) 0.43044(15) 0.0433(8) Uani 1 1 d . . . . .
C33 C 0.7019(4) 0.1485(5) 0.4826(3) 0.078(2) Uani 1 1 d . . . . .
H33A H 0.7460 0.1809 0.5297 0.093 Uiso 1 1 calc R . . . .
H33B H 0.7505 0.1361 0.4750 0.093 Uiso 1 1 calc R . . . .
C34 C 0.6516(4) 0.0386(5) 0.4768(3) 0.086(2) Uani 1 1 d . . . . .
H34A H 0.6910 -0.0259 0.4792 0.103 Uiso 1 1 calc R . . . .
H34B H 0.6535 0.0312 0.5145 0.103 Uiso 1 1 calc R . . . .
C35 C 0.5401(5) 0.0435(6) 0.4095(4) 0.107(3) Uani 1 1 d . U . . .
H35A H 0.4888 0.0263 0.4144 0.129 Uiso 1 1 calc R . . . .
H35B H 0.5291 -0.0128 0.3778 0.129 Uiso 1 1 calc R . . . .
C36 C 0.5183(5) 0.1569(5) 0.3803(3) 0.080(2) Uani 1 1 d . U . . .
H36A H 0.5006 0.1531 0.3364 0.096 Uiso 1 1 calc R . . . .
H36B H 0.4550 0.1905 0.3700 0.096 Uiso 1 1 calc R . . . .
O4 O 0.5118(6) 0.4747(11) 0.4473(4) 0.072(3) Uani 0.5 1 d . U P A -1
C37 C 0.5029(19) 0.392(2) 0.4894(14) 0.108(8) Uani 0.5 1 d . U P A -1
H37A H 0.4270 0.3633 0.4591 0.130 Uiso 0.5 1 calc R . P A -1
H37B H 0.5526 0.3268 0.5067 0.130 Uiso 0.5 1 calc R . P A -1
C38 C 0.5360(17) 0.4590(18) 0.5518(9) 0.074(5) Uani 0.5 1 d . U P A -1
H38A H 0.4852 0.4404 0.5570 0.088 Uiso 0.5 1 calc R . P A -1
H38B H 0.6109 0.4371 0.5954 0.088 Uiso 0.5 1 calc R . P A -1
C39 C 0.5331(17) 0.567(2) 0.5419(11) 0.090(6) Uani 0.5 1 d . U P A -1
H39A H 0.6054 0.6000 0.5820 0.109 Uiso 0.5 1 calc R . P A -1
H39B H 0.4779 0.6020 0.5397 0.109 Uiso 0.5 1 calc R . P A -1
C40 C 0.5062(16) 0.5914(17) 0.4789(10) 0.071(5) Uani 0.5 1 d . U P A -1
H40A H 0.5584 0.6474 0.4885 0.086 Uiso 0.5 1 calc R . P A -1
H40B H 0.4316 0.6238 0.4440 0.086 Uiso 0.5 1 calc R . P A -1
O2 O 0.4090(2) 0.4110(3) 0.27093(15) 0.0449(9) Uani 1 1 d . . . . .
C29 C 0.3049(4) 0.3936(6) 0.2491(2) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.2930 0.4529 0.2693 0.087 Uiso 1 1 calc R . . . .
H29B H 0.3049 0.3200 0.2664 0.087 Uiso 1 1 calc R . . . .
C30 C 0.2164(4) 0.3967(5) 0.1729(2) 0.0478(14) Uani 1 1 d . . . . .
H30A H 0.1571 0.4475 0.1580 0.057 Uiso 1 1 calc R . . . .
H30B H 0.1853 0.3206 0.1543 0.057 Uiso 1 1 calc R . . . .
C31 C 0.2665(3) 0.4399(4) 0.1462(2) 0.0323(10) Uani 1 1 d . . . . .
H31A H 0.2286 0.5087 0.1178 0.039 Uiso 1 1 calc R . . . .
H31B H 0.2623 0.3821 0.1177 0.039 Uiso 1 1 calc R . . . .
C32 C 0.3871(4) 0.4653(4) 0.2137(2) 0.0436(13) Uani 1 1 d . . . . .
H32A H 0.4371 0.4358 0.2097 0.052 Uiso 1 1 calc R . . . .
H32B H 0.3986 0.5474 0.2216 0.052 Uiso 1 1 calc R . . . .
K1 K 0.61554(7) 0.44130(9) 0.39672(4) 0.0331(2) 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 2.153(2) . ?
Gd1 N1 2.379(3) 3_766 ?
Gd1 C9 2.724(4) . ?
Gd1 C10 2.733(4) . ?
Gd1 C11 2.746(4) . ?
Gd1 C12 2.744(3) . ?
Gd1 C13 2.722(4) . ?
Gd1 C19 2.720(4) . ?
Gd1 C20 2.696(4) . ?
Gd1 C21 2.740(4) . ?
Gd1 C22 2.755(4) . ?
Gd1 C23 2.753(4) . ?
O1 C2 1.340(4) . ?
N1 Gd1 2.379(3) 3_766 ?
N1 C1 1.418(4) . ?
N1 C8 1.368(4) . ?
C1 C1 1.452(6) 3_766 ?
C1 C2 1.404(4) . ?
C2 C3 1.416(5) . ?
C3 C4 1.406(5) . ?
C3 C8 1.435(5) . ?
C3 K1 3.129(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C4 K1 3.085(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(5) . ?
C5 K1 3.113(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
C6 K1 3.218(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.408(5) . ?
C7 K1 3.281(4) . ?
C8 K1 3.228(4) . ?
C9 C10 1.407(5) . ?
C9 C13 1.421(5) . ?
C9 C14 1.510(5) . ?
C10 C11 1.415(5) . ?
C10 C15 1.506(5) . ?
C11 C12 1.420(5) . ?
C11 C16 1.508(5) . ?
C12 C13 1.414(5) . ?
C12 C17 1.511(5) . ?
C13 C18 1.504(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 K1 3.361(4) 3_766 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.422(5) . ?
C19 C23 1.409(5) . ?
C19 C24 1.504(5) . ?
C20 C21 1.420(5) . ?
C20 C25 1.518(5) . ?
C21 C22 1.417(5) . ?
C21 C26 1.499(5) . ?
C22 C23 1.409(5) . ?
C22 C27 1.511(5) . ?
C23 C28 1.508(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 K1 3.393(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O3 C33 1.415(6) . ?
O3 C36 1.405(6) . ?
O3 K1 2.684(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.479(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.414(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.441(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O4 C37 1.55(2) . ?
O4 C40 1.628(19) . ?
O4 K1 2.840(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.53(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.28(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.41(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O2 C29 1.413(5) . ?
O2 C32 1.421(5) . ?
O2 K1 2.651(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.434(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.502(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.518(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 K1 3.482(4) . ?
K1 C15 3.361(4) 3_766 ?

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 N1 82.61(9) . 3_766 ?
O1 Gd1 C9 78.64(10) . . ?
O1 Gd1 C10 105.24(11) . . ?
O1 Gd1 C11 127.49(11) . . ?
O1 Gd1 C12 111.16(10) . . ?
O1 Gd1 C13 82.08(10) . . ?
O1 Gd1 C19 79.10(11) . . ?
O1 Gd1 C20 94.00(11) . . ?
O1 Gd1 C21 124.00(10) . . ?
O1 Gd1 C22 126.37(10) . . ?
O1 Gd1 C23 97.86(11) . . ?
N1 Gd1 C9 94.18(11) 3_766 . ?
N1 Gd1 C10 84.31(10) 3_766 . ?
N1 Gd1 C11 106.08(10) 3_766 . ?
N1 Gd1 C12 133.31(10) 3_766 . ?
N1 Gd1 C13 124.31(11) 3_766 . ?
N1 Gd1 C19 100.37(10) 3_766 . ?
N1 Gd1 C20 128.94(11) 3_766 . ?
N1 Gd1 C21 122.46(11) 3_766 . ?
N1 Gd1 C22 92.59(11) 3_766 . ?
N1 Gd1 C23 80.04(10) 3_766 . ?
C9 Gd1 C10 29.89(11) . . ?
C9 Gd1 C11 49.55(12) . . ?
C9 Gd1 C12 49.47(12) . . ?
C9 Gd1 C21 136.95(11) . . ?
C9 Gd1 C22 154.79(11) . . ?
C9 Gd1 C23 173.64(11) . . ?
C10 Gd1 C11 29.93(11) . . ?
C10 Gd1 C12 49.30(10) . . ?
C10 Gd1 C21 124.70(11) . . ?
C10 Gd1 C22 127.50(11) . . ?
C10 Gd1 C23 150.09(11) . . ?
C11 Gd1 C22 105.26(12) . . ?
C11 Gd1 C23 134.53(12) . . ?
C12 Gd1 C11 29.99(10) . . ?
C12 Gd1 C22 110.38(12) . . ?
C12 Gd1 C23 136.82(12) . . ?
C13 Gd1 C9 30.25(11) . . ?
C13 Gd1 C10 49.62(10) . . ?
C13 Gd1 C11 49.73(11) . . ?
C13 Gd1 C12 29.99(11) . . ?
C13 Gd1 C21 110.37(12) . . ?
C13 Gd1 C22 137.94(12) . . ?
C13 Gd1 C23 155.13(11) . . ?
C19 Gd1 C9 151.50(11) . . ?
C19 Gd1 C10 174.09(11) . . ?
C19 Gd1 C11 144.19(11) . . ?
C19 Gd1 C12 125.61(11) . . ?
C19 Gd1 C13 128.28(11) . . ?
C19 Gd1 C21 49.66(11) . . ?
C19 Gd1 C22 49.16(11) . . ?
C19 Gd1 C23 29.83(10) . . ?
C20 Gd1 C9 135.27(11) . . ?
C20 Gd1 C10 143.96(11) . . ?
C20 Gd1 C11 115.44(11) . . ?
C20 Gd1 C12 95.51(11) . . ?
C20 Gd1 C13 105.32(11) . . ?
C20 Gd1 C19 30.43(10) . . ?
C20 Gd1 C21 30.28(11) . . ?
C20 Gd1 C22 49.64(11) . . ?
C20 Gd1 C23 49.81(11) . . ?
C21 Gd1 C11 95.20(11) . . ?
C21 Gd1 C12 87.51(12) . . ?
C21 Gd1 C22 29.88(11) . . ?
C21 Gd1 C23 49.38(11) . . ?
C23 Gd1 C22 29.65(11) . . ?
C2 O1 Gd1 130.1(2) . . ?
C1 N1 Gd1 126.5(2) . 3_766 ?
C8 N1 Gd1 126.6(2) . 3_766 ?
C8 N1 C1 105.6(3) . . ?
N1 C1 C1 121.1(4) . 3_766 ?
C2 C1 N1 110.7(3) . . ?
C2 C1 C1 128.2(4) . 3_766 ?
O1 C2 C1 128.6(3) . . ?
O1 C2 C3 124.8(3) . . ?
C1 C2 C3 106.6(3) . . ?
C2 C3 C8 106.3(3) . . ?
C2 C3 K1 114.6(2) . . ?
C4 C3 C2 133.4(3) . . ?
C4 C3 C8 120.3(3) . . ?
C4 C3 K1 75.2(2) . . ?
C8 C3 K1 80.8(2) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 K1 78.7(2) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 K1 78.3(2) . . ?
K1 C4 H4 113.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 K1 76.0(2) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 K1 81.3(2) . . ?
K1 C5 H5 113.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 K1 73.0(2) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C7 C6 K1 80.3(2) . . ?
K1 C6 H6 117.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 K1 75.2(2) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 K1 75.4(2) . . ?
K1 C7 H7 120.2 . . ?
N1 C8 C3 110.9(3) . . ?
N1 C8 C7 129.8(3) . . ?
N1 C8 K1 116.5(2) . . ?
C3 C8 K1 73.1(2) . . ?
C7 C8 C3 119.3(3) . . ?
C7 C8 K1 79.6(2) . . ?
C10 C9 Gd1 75.4(2) . . ?
C10 C9 C13 108.0(3) . . ?
C10 C9 C14 126.1(3) . . ?
C13 C9 Gd1 74.8(2) . . ?
C13 C9 C14 125.9(3) . . ?
C14 C9 Gd1 114.6(2) . . ?
C9 C10 Gd1 74.7(2) . . ?
C9 C10 C11 108.6(3) . . ?
C9 C10 C15 124.0(4) . . ?
C11 C10 Gd1 75.5(2) . . ?
C11 C10 C15 126.9(4) . . ?
C15 C10 Gd1 122.6(2) . . ?
C10 C11 Gd1 74.5(2) . . ?
C10 C11 C12 107.4(3) . . ?
C10 C11 C16 126.9(3) . . ?
C12 C11 Gd1 74.9(2) . . ?
C12 C11 C16 125.5(3) . . ?
C16 C11 Gd1 121.1(3) . . ?
C11 C12 Gd1 75.1(2) . . ?
C11 C12 C17 126.0(4) . . ?
C13 C12 Gd1 74.2(2) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 C17 124.6(3) . . ?
C17 C12 Gd1 125.7(3) . . ?
C9 C13 Gd1 74.9(2) . . ?
C9 C13 C18 126.0(4) . . ?
C12 C13 Gd1 75.8(2) . . ?
C12 C13 C9 107.6(3) . . ?
C12 C13 C18 126.4(4) . . ?
C18 C13 Gd1 115.4(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
C10 C15 K1 147.0(3) . 3_766 ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
K1 C15 H15A 49.5 3_766 . ?
K1 C15 H15B 102.4 3_766 . ?
K1 C15 H15C 66.2 3_766 . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Gd1 73.9(2) . . ?
C20 C19 C24 125.8(3) . . ?
C23 C19 Gd1 76.4(2) . . ?
C23 C19 C20 108.4(3) . . ?
C23 C19 C24 125.8(3) . . ?
C24 C19 Gd1 116.8(3) . . ?
C19 C20 Gd1 75.7(2) . . ?
C19 C20 C25 126.0(3) . . ?
C21 C20 Gd1 76.6(2) . . ?
C21 C20 C19 107.6(3) . . ?
C21 C20 C25 126.3(3) . . ?
C25 C20 Gd1 117.1(3) . . ?
C20 C21 Gd1 73.1(2) . . ?
C20 C21 C26 126.8(3) . . ?
C22 C21 Gd1 75.6(2) . . ?
C22 C21 C20 107.6(3) . . ?
C22 C21 C26 124.5(4) . . ?
C26 C21 Gd1 126.5(3) . . ?
C21 C22 Gd1 74.5(2) . . ?
C21 C22 C27 124.3(4) . . ?
C23 C22 Gd1 75.1(2) . . ?
C23 C22 C21 108.6(3) . . ?
C23 C22 C27 126.5(4) . . ?
C27 C22 Gd1 123.6(3) . . ?
C19 C23 Gd1 73.8(2) . . ?
C19 C23 C22 107.9(3) . . ?
C19 C23 C28 126.3(4) . . ?
C22 C23 Gd1 75.3(2) . . ?
C22 C23 C28 125.7(3) . . ?
C28 C23 Gd1 120.2(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
C19 C24 K1 163.3(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
K1 C24 H24A 54.6 . . ?
K1 C24 H24B 83.0 . . ?
K1 C24 H24C 75.1 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 O3 K1 131.9(3) . . ?
C36 O3 C33 106.8(4) . . ?
C36 O3 K1 119.0(3) . . ?
O3 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
O3 C33 C34 108.2(4) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.5(5) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C34 C35 C36 109.0(6) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O3 C36 C35 108.4(5) . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 O4 C40 95.3(13) . . ?
C37 O4 K1 129.5(14) . . ?
C40 O4 K1 128.2(9) . . ?
O4 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 O4 107.3(17) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.8(15) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112(2) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O4 C40 H40A 109.7 . . ?
O4 C40 H40B 109.7 . . ?
C39 C40 O4 110.0(17) . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C29 O2 C32 107.2(3) . . ?
C29 O2 K1 133.4(3) . . ?
C32 O2 K1 114.1(2) . . ?
O2 C29 H29A 109.6 . . ?
O2 C29 H29B 109.6 . . ?
O2 C29 C30 110.1(4) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C29 C30 C31 106.8(4) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C30 C31 C32 103.8(3) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
O2 C32 C31 107.5(4) . . ?
O2 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
O2 C32 K1 44.00(17) . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
C31 C32 K1 151.5(3) . . ?
H32A C32 H32B 108.5 . . ?
K1 C32 H32A 85.5 . . ?
K1 C32 H32B 85.4 . . ?
C3 K1 C6 52.11(9) . . ?
C3 K1 C7 44.92(9) . . ?
C3 K1 C8 26.03(8) . . ?
C3 K1 C15 89.76(9) . 3_766 ?
C3 K1 C24 70.27(10) . . ?
C3 K1 C32 94.25(10) . . ?
C4 K1 C3 26.13(9) . . ?
C4 K1 C5 25.68(10) . . ?
C4 K1 C6 45.26(10) . . ?
C4 K1 C7 52.73(10) . . ?
C4 K1 C8 45.87(9) . . ?
C4 K1 C15 110.69(10) . 3_766 ?
C4 K1 C24 79.66(10) . . ?
C4 K1 C32 70.78(10) . . ?
C5 K1 C3 45.22(9) . . ?
C5 K1 C6 25.73(9) . . ?
C5 K1 C7 44.65(9) . . ?
C5 K1 C8 52.39(9) . . ?
C5 K1 C15 106.25(11) . 3_766 ?
C5 K1 C24 105.02(11) . . ?
C5 K1 C32 70.16(11) . . ?
C6 K1 C7 24.57(9) . . ?
C6 K1 C8 43.92(9) . . ?
C6 K1 C15 82.12(10) . 3_766 ?
C6 K1 C24 121.80(10) . . ?
C6 K1 C32 92.37(11) . . ?
C7 K1 C15 61.96(10) . 3_766 ?
C7 K1 C24 111.90(10) . . ?
C7 K1 C32 114.73(11) . . ?
C8 K1 C7 24.97(9) . . ?
C8 K1 C15 65.30(9) . 3_766 ?
C8 K1 C24 87.11(10) . . ?
C8 K1 C32 116.60(10) . . ?
C15 K1 C24 107.27(11) 3_766 . ?
C15 K1 C32 169.14(12) 3_766 . ?
C24 K1 C32 83.59(11) . . ?
O3 K1 C3 137.58(10) . . ?
O3 K1 C4 155.08(11) . . ?
O3 K1 C5 176.03(9) . . ?
O3 K1 C6 156.62(10) . . ?
O3 K1 C7 139.01(9) . . ?
O3 K1 C8 131.51(9) . . ?
O3 K1 C15 77.22(10) . 3_766 ?
O3 K1 C24 75.42(11) . . ?
O3 K1 O4 80.2(3) . . ?
O3 K1 C32 106.07(11) . . ?
O4 K1 C3 132.4(3) . . ?
O4 K1 C4 124.7(3) . . ?
O4 K1 C5 99.2(3) . . ?
O4 K1 C6 82.3(3) . . ?
O4 K1 C7 88.2(3) . . ?
O4 K1 C8 111.3(2) . . ?
O4 K1 C15 68.89(17) . 3_766 ?
O4 K1 C24 155.5(3) . . ?
O4 K1 C32 101.18(18) . . ?
O2 K1 C3 116.09(10) . . ?
O2 K1 C4 92.06(10) . . ?
O2 K1 C5 87.07(10) . . ?
O2 K1 C6 104.79(10) . . ?
O2 K1 C7 129.23(11) . . ?
O2 K1 C8 137.35(10) . . ?
O2 K1 C15 152.05(10) . 3_766 ?
O2 K1 C24 92.21(10) . . ?
O2 K1 O3 88.97(10) . . ?
O2 K1 O4 85.01(18) . . ?
O2 K1 C32 21.87(10) . . ?

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 C2 C1 12.4(6) . . . . ?
Gd1 O1 C2 C3 -166.9(3) . . . . ?
Gd1 N1 C1 C1 11.2(6) 3_766 . . 3_766 ?
Gd1 N1 C1 C2 -167.6(2) 3_766 . . . ?
Gd1 N1 C8 C3 167.8(2) 3_766 . . . ?
Gd1 N1 C8 C7 -12.4(6) 3_766 . . . ?
Gd1 N1 C8 K1 -111.2(2) 3_766 . . . ?
Gd1 C9 C10 C11 68.6(3) . . . . ?
Gd1 C9 C10 C15 -119.3(3) . . . . ?
Gd1 C9 C13 C12 -69.5(3) . . . . ?
Gd1 C9 C13 C18 110.7(4) . . . . ?
Gd1 C10 C11 C12 68.3(3) . . . . ?
Gd1 C10 C11 C16 -117.5(4) . . . . ?
Gd1 C10 C15 K1 -7.1(7) . . . 3_766 ?
Gd1 C11 C12 C13 67.3(3) . . . . ?
Gd1 C11 C12 C17 -123.6(4) . . . . ?
Gd1 C12 C13 C9 68.8(3) . . . . ?
Gd1 C12 C13 C18 -111.3(4) . . . . ?
Gd1 C19 C20 C21 70.6(3) . . . . ?
Gd1 C19 C20 C25 -113.3(4) . . . . ?
Gd1 C19 C23 C22 -68.2(3) . . . . ?
Gd1 C19 C23 C28 115.9(4) . . . . ?
Gd1 C19 C24 K1 -48.0(11) . . . . ?
Gd1 C20 C21 C22 68.4(3) . . . . ?
Gd1 C20 C21 C26 -123.4(4) . . . . ?
Gd1 C21 C22 C23 68.0(3) . . . . ?
Gd1 C21 C22 C27 -120.4(4) . . . . ?
Gd1 C22 C23 C19 67.2(3) . . . . ?
Gd1 C22 C23 C28 -116.9(4) . . . . ?
O1 C2 C3 C4 0.0(7) . . . . ?
O1 C2 C3 C8 179.7(3) . . . . ?
O1 C2 C3 K1 92.5(4) . . . . ?
N1 C1 C2 O1 -179.4(3) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 N1 C8 C3 0.4(4) . . . . ?
C1 N1 C8 C7 -179.7(4) . . . . ?
C1 N1 C8 K1 81.4(3) . . . . ?
C1 C1 C2 O1 1.9(8) 3_766 . . . ?
C1 C1 C2 C3 -178.8(5) 3_766 . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C1 C2 C3 C8 0.3(4) . . . . ?
C1 C2 C3 K1 -86.9(3) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C2 C3 C4 K1 109.9(4) . . . . ?
C2 C3 C8 N1 -0.5(4) . . . . ?
C2 C3 C8 C7 179.7(3) . . . . ?
C2 C3 C8 K1 -113.0(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C3 C4 C5 K1 -69.9(3) . . . . ?
C4 C3 C8 N1 179.3(3) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C4 C3 C8 K1 66.7(3) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C4 C5 C6 K1 -67.8(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 K1 -63.3(4) . . . . ?
C6 C7 C8 N1 -179.3(4) . . . . ?
C6 C7 C8 C3 0.6(6) . . . . ?
C6 C7 C8 K1 -63.3(3) . . . . ?
C8 N1 C1 C1 178.6(4) . . . 3_766 ?
C8 N1 C1 C2 -0.2(4) . . . . ?
C8 C3 C4 C5 -0.1(6) . . . . ?
C8 C3 C4 K1 -69.8(3) . . . . ?
C9 C10 C11 Gd1 -68.0(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C16 174.5(4) . . . . ?
C9 C10 C15 K1 85.9(6) . . . 3_766 ?
C10 C9 C13 Gd1 68.7(3) . . . . ?
C10 C9 C13 C12 -0.8(4) . . . . ?
C10 C9 C13 C18 179.4(4) . . . . ?
C10 C11 C12 Gd1 -68.1(3) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 C17 168.3(4) . . . . ?
C11 C10 C15 K1 -103.4(5) . . . 3_766 ?
C11 C12 C13 Gd1 -67.9(3) . . . . ?
C11 C12 C13 C9 0.9(4) . . . . ?
C11 C12 C13 C18 -179.2(4) . . . . ?
C13 C9 C10 Gd1 -68.3(3) . . . . ?
C13 C9 C10 C11 0.3(4) . . . . ?
C13 C9 C10 C15 172.4(3) . . . . ?
C14 C9 C10 Gd1 110.0(4) . . . . ?
C14 C9 C10 C11 178.6(4) . . . . ?
C14 C9 C10 C15 -9.3(6) . . . . ?
C14 C9 C13 Gd1 -109.6(4) . . . . ?
C14 C9 C13 C12 -179.1(4) . . . . ?
C14 C9 C13 C18 1.1(6) . . . . ?
C15 C10 C11 Gd1 120.1(4) . . . . ?
C15 C10 C11 C12 -171.6(4) . . . . ?
C15 C10 C11 C16 2.6(6) . . . . ?
C16 C11 C12 Gd1 117.7(4) . . . . ?
C16 C11 C12 C13 -175.0(4) . . . . ?
C16 C11 C12 C17 -5.9(6) . . . . ?
C17 C12 C13 Gd1 122.8(4) . . . . ?
C17 C12 C13 C9 -168.3(4) . . . . ?
C17 C12 C13 C18 11.5(6) . . . . ?
C19 C20 C21 Gd1 -70.0(3) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C19 C20 C21 C26 166.6(4) . . . . ?
C20 C19 C23 Gd1 67.6(3) . . . . ?
C20 C19 C23 C22 -0.6(5) . . . . ?
C20 C19 C23 C28 -176.5(4) . . . . ?
C20 C19 C24 K1 -136.9(8) . . . . ?
C20 C21 C22 Gd1 -66.7(3) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C20 C21 C22 C27 172.9(4) . . . . ?
C21 C22 C23 Gd1 -67.6(3) . . . . ?
C21 C22 C23 C19 -0.4(5) . . . . ?
C21 C22 C23 C28 175.5(4) . . . . ?
C23 C19 C20 Gd1 -69.2(3) . . . . ?
C23 C19 C20 C21 1.4(5) . . . . ?
C23 C19 C20 C25 177.4(4) . . . . ?
C23 C19 C24 K1 44.2(12) . . . . ?
C24 C19 C20 Gd1 111.7(4) . . . . ?
C24 C19 C20 C21 -177.7(4) . . . . ?
C24 C19 C20 C25 -1.6(7) . . . . ?
C24 C19 C23 Gd1 -113.4(4) . . . . ?
C24 C19 C23 C22 178.4(4) . . . . ?
C24 C19 C23 C28 2.5(7) . . . . ?
C25 C20 C21 Gd1 114.0(4) . . . . ?
C25 C20 C21 C22 -177.6(4) . . . . ?
C25 C20 C21 C26 -9.4(7) . . . . ?
C26 C21 C22 Gd1 124.7(4) . . . . ?
C26 C21 C22 C23 -167.3(4) . . . . ?
C26 C21 C22 C27 4.3(6) . . . . ?
C27 C22 C23 Gd1 121.1(4) . . . . ?
C27 C22 C23 C19 -171.8(4) . . . . ?
C27 C22 C23 C28 4.2(7) . . . . ?
O3 C33 C34 C35 16.0(8) . . . . ?
C33 O3 C36 C35 12.6(8) . . . . ?
C33 C34 C35 C36 -8.1(9) . . . . ?
C34 C35 C36 O3 -2.5(9) . . . . ?
C36 O3 C33 C34 -17.8(7) . . . . ?
O4 C37 C38 C39 17(3) . . . . ?
C37 O4 C40 C39 19.1(15) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C38 C39 C40 O4 -11(2) . . . . ?
C40 O4 C37 C38 -19.8(17) . . . . ?
O2 C29 C30 C31 -10.7(7) . . . . ?
C29 O2 C32 C31 -21.9(6) . . . . ?
C29 O2 C32 K1 158.0(5) . . . . ?
C29 C30 C31 C32 -2.7(6) . . . . ?
C30 C31 C32 O2 15.0(5) . . . . ?
C30 C31 C32 K1 14.8(8) . . . . ?
C32 O2 C29 C30 20.7(7) . . . . ?
K1 C3 C4 C5 69.6(3) . . . . ?
K1 C3 C8 N1 112.6(3) . . . . ?
K1 C3 C8 C7 -67.3(3) . . . . ?
K1 C4 C5 C6 70.7(4) . . . . ?
K1 C5 C6 C7 67.1(4) . . . . ?
K1 C6 C7 C8 63.4(3) . . . . ?
K1 C7 C8 N1 -116.0(4) . . . . ?
K1 C7 C8 C3 63.8(3) . . . . ?
K1 O3 C33 C34 -179.8(4) . . . . ?
K1 O3 C36 C35 177.4(5) . . . . ?
K1 O4 C37 C38 132.2(15) . . . . ?
K1 O4 C40 C39 -133.4(13) . . . . ?
K1 O2 C29 C30 172.6(3) . . . . ?
K1 O2 C32 C31 -179.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_aral488
_database_code_depnum_ccdc_archive 'CCDC 1531471'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H108 Dy2 K2 N2 O7'
_chemical_formula_sum            'C76 H108 Dy2 K2 N2 O7'
_chemical_formula_weight         1564.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5520(13)
_cell_length_b                   11.6744(4)
_cell_length_c                   25.961(2)
_cell_angle_alpha                90
_cell_angle_beta                 133.764(14)
_cell_angle_gamma                90
_cell_volume                     3622.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6662
_cell_measurement_temperature    150.01(12)
_cell_measurement_theta_max      28.4220
_cell_measurement_theta_min      3.7720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  86.00   1.00    4.00    --   18.86  57.00  30.00   82
  2  ω     12.00  59.00   1.00    4.00    --   18.86 -99.00 -60.00   47
  3  ω    -44.00  10.00   1.00    4.00    --   18.86   0.00  60.00   54
  4  ω    -87.00 -35.00   1.00    4.00    --  -17.77-178.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000467000
_diffrn_orient_matrix_UB_12      -0.0365998000
_diffrn_orient_matrix_UB_13      0.0218198000
_diffrn_orient_matrix_UB_21      0.0160966000
_diffrn_orient_matrix_UB_22      0.0466469000
_diffrn_orient_matrix_UB_23      0.0229955000
_diffrn_orient_matrix_UB_31      -0.0570983000
_diffrn_orient_matrix_UB_32      0.0131169000
_diffrn_orient_matrix_UB_33      -0.0207298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5834
_reflns_number_total             7098
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.046
_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)+(0.0238P)²+4.6355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O4(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.05630(2) 0.38132(2) 0.64319(2) 0.01444(7) Uani 1 1 d . . . . .
K1 K 0.38588(8) 0.44235(9) 0.60277(6) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.1573(2) 0.4973(2) 0.64499(14) 0.0179(6) Uani 1 1 d . . . . .
O2 O 0.5915(3) 0.4124(3) 0.72921(18) 0.0429(9) Uani 1 1 d . . . . .
O3 O 0.3864(3) 0.2244(3) 0.56913(19) 0.0423(9) Uani 1 1 d . . . . .
O4 O 0.4863(7) 0.4785(9) 0.5502(5) 0.058(2) Uani 0.5 1 d . U P A -1
N1 N 0.0756(3) 0.5792(3) 0.47983(18) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.0535(3) 0.5265(3) 0.5179(2) 0.0134(8) Uani 1 1 d . . . . .
C2 C 0.1464(3) 0.5359(3) 0.5921(2) 0.0137(8) Uani 1 1 d . . . . .
C3 C 0.2300(3) 0.5968(3) 0.6013(2) 0.0146(9) Uani 1 1 d . . . . .
C4 C 0.3388(3) 0.6326(3) 0.6615(2) 0.0190(9) Uani 1 1 d . . . . .
H4 H 0.3691 0.6172 0.7071 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4003(3) 0.6910(3) 0.6520(2) 0.0214(10) Uani 1 1 d . . . . .
H5 H 0.4730 0.7142 0.6915 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3533(3) 0.7157(3) 0.5826(2) 0.0223(10) Uani 1 1 d . . . . .
H6 H 0.3958 0.7552 0.5771 0.027 Uiso 1 1 calc R . . . .
C7 C 0.2460(3) 0.6827(3) 0.5229(2) 0.0173(9) Uani 1 1 d . . . . .
H7 H 0.2163 0.7005 0.4776 0.021 Uiso 1 1 calc R . . . .
C8 C 0.1816(3) 0.6220(3) 0.5307(2) 0.0155(9) Uani 1 1 d . . . . .
C9 C 0.0198(3) 0.5792(3) 0.6775(2) 0.0184(9) Uani 1 1 d . . . . .
C10 C -0.0786(3) 0.5142(4) 0.6423(2) 0.0206(9) Uani 1 1 d . . . . .
C11 C -0.0511(3) 0.4196(4) 0.6865(2) 0.0193(9) Uani 1 1 d . . . . .
C12 C 0.0644(3) 0.4279(4) 0.7489(2) 0.0208(9) Uani 1 1 d . . . . .
C13 C 0.1081(3) 0.5253(4) 0.7433(2) 0.0205(10) Uani 1 1 d . . . . .
C14 C 0.0291(4) 0.6858(4) 0.6490(2) 0.0294(11) Uani 1 1 d . . . . .
H14A H 0.0823 0.6733 0.6454 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.0533 0.7487 0.6807 0.044 Uiso 1 1 calc GR . . . .
H14C H -0.0426 0.7033 0.6027 0.044 Uiso 1 1 calc GR . . . .
C15 C -0.1935(4) 0.5512(4) 0.5748(2) 0.0321(12) Uani 1 1 d . . . . .
H15A H -0.1907 0.5768 0.5409 0.048 Uiso 1 1 calc GR . . . .
H15B H -0.2189 0.6127 0.5852 0.048 Uiso 1 1 calc GR . . . .
H15C H -0.2442 0.4877 0.5552 0.048 Uiso 1 1 calc GR . . . .
C16 C -0.1322(4) 0.3345(4) 0.6734(2) 0.0281(11) Uani 1 1 d . . . . .
H16A H -0.1947 0.3253 0.6229 0.042 Uiso 1 1 calc GR . . . .
H16B H -0.1581 0.3619 0.6947 0.042 Uiso 1 1 calc GR . . . .
H16C H -0.0954 0.2621 0.6941 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.1247(4) 0.3601(4) 0.8164(2) 0.0333(12) Uani 1 1 d . . . . .
H17A H 0.0878 0.2879 0.8049 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.1244 0.4022 0.8480 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.2006 0.3471 0.8391 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.2274(4) 0.5665(4) 0.7978(3) 0.0325(12) Uani 1 1 d . . . . .
H18A H 0.2742 0.5070 0.8322 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.2322 0.6329 0.8216 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.2519 0.5857 0.7745 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.1925(3) 0.2361(3) 0.6534(2) 0.0210(10) Uani 1 1 d . . . . .
C20 C 0.2137(3) 0.2196(3) 0.7160(2) 0.0191(9) Uani 1 1 d . . . . .
C21 C 0.1196(4) 0.1649(3) 0.6962(2) 0.0218(10) Uani 1 1 d . . . . .
C22 C 0.0391(3) 0.1509(3) 0.6213(2) 0.0220(10) Uani 1 1 d . . . . .
C23 C 0.0842(3) 0.1935(3) 0.5947(2) 0.0198(9) Uani 1 1 d . . . . .
C24 C 0.2727(4) 0.2857(4) 0.6502(3) 0.0287(11) Uani 1 1 d . . . . .
H24A H 0.2316 0.3181 0.6038 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.3211 0.2264 0.6589 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.3167 0.3444 0.6857 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.3215(4) 0.2483(4) 0.7907(2) 0.0336(12) Uani 1 1 d . . . . .
H25A H 0.3516 0.3179 0.7901 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.3741 0.1872 0.8090 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.3073 0.2580 0.8206 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.1117(4) 0.1089(4) 0.7449(3) 0.0331(12) Uani 1 1 d . . . . .
H26A H 0.1723 0.1349 0.7929 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.1160 0.0272 0.7430 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.0418 0.1289 0.7299 0.050 Uiso 1 1 calc GR . . . .
C27 C -0.0680(4) 0.0828(4) 0.5796(3) 0.0352(12) Uani 1 1 d . . . . .
H27A H -0.1025 0.1007 0.5968 0.053 Uiso 1 1 calc GR . . . .
H27B H -0.0512 0.0025 0.5857 0.053 Uiso 1 1 calc GR . . . .
H27C H -0.1181 0.1022 0.5299 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.0307(4) 0.1872(4) 0.5188(2) 0.0336(12) Uani 1 1 d . . . . .
H28A H -0.0482 0.2007 0.4871 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.0431 0.1127 0.5097 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.0631 0.2443 0.5110 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.6957(5) 0.3898(7) 0.7514(3) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.7072 0.4430 0.7283 0.092 Uiso 1 1 calc R . . . .
H29B H 0.6956 0.3128 0.7374 0.092 Uiso 1 1 calc R . . . .
C30 C 0.7849(4) 0.4013(5) 0.8273(3) 0.0488(15) Uani 1 1 d . . . . .
H30A H 0.8394 0.4565 0.8392 0.059 Uiso 1 1 calc R . . . .
H30B H 0.8222 0.3283 0.8486 0.059 Uiso 1 1 calc R . . . .
C31 C 0.7339(4) 0.4412(4) 0.8546(3) 0.0325(12) Uani 1 1 d . . . . .
H31A H 0.7710 0.5096 0.8835 0.039 Uiso 1 1 calc R . . . .
H31B H 0.7383 0.3820 0.8827 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6134(4) 0.4659(4) 0.7870(3) 0.0415(13) Uani 1 1 d . . . . .
H32A H 0.5634 0.4360 0.7911 0.050 Uiso 1 1 calc R . . . .
H32B H 0.6016 0.5479 0.7791 0.050 Uiso 1 1 calc R . . . .
C33 C 0.2970(5) 0.1483(5) 0.5163(3) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.2524 0.1808 0.4691 0.092 Uiso 1 1 calc R . . . .
H33B H 0.2489 0.1354 0.5247 0.092 Uiso 1 1 calc R . . . .
C34 C 0.3489(5) 0.0386(5) 0.5222(4) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.3108 -0.0264 0.5208 0.102 Uiso 1 1 calc R . . . .
H34B H 0.3460 0.0313 0.4838 0.102 Uiso 1 1 calc R . . . .
C35 C 0.4603(6) 0.0449(6) 0.5886(5) 0.099(3) Uani 1 1 d . U . . .
H35A H 0.5108 0.0291 0.5825 0.119 Uiso 1 1 calc R . . . .
H35B H 0.4730 -0.0121 0.6207 0.119 Uiso 1 1 calc R . . . .
C36 C 0.4824(5) 0.1572(5) 0.6185(4) 0.084(3) Uani 1 1 d . . . . .
H36A H 0.5005 0.1523 0.6629 0.101 Uiso 1 1 calc R . . . .
H36B H 0.5454 0.1913 0.6285 0.101 Uiso 1 1 calc R . . . .
C37 C 0.4918(16) 0.3945(17) 0.5074(11) 0.081(4) Uani 0.5 1 d . U P A -1
H37A H 0.5672 0.3654 0.5363 0.097 Uiso 0.5 1 calc R . P A -1
H37B H 0.4415 0.3304 0.4908 0.097 Uiso 0.5 1 calc R . P A -1
C38 C 0.4561(16) 0.4636(18) 0.4449(10) 0.076(4) Uani 0.5 1 d . U P A -1
H38A H 0.5016 0.4412 0.4358 0.091 Uiso 0.5 1 calc R . P A -1
H38B H 0.3789 0.4454 0.4028 0.091 Uiso 0.5 1 calc R . P A -1
C39 C 0.4649(18) 0.5720(18) 0.4553(11) 0.085(5) Uani 0.5 1 d . U P A -1
H39A H 0.3946 0.6097 0.4165 0.102 Uiso 0.5 1 calc R . P A -1
H39B H 0.5225 0.6031 0.4584 0.102 Uiso 0.5 1 calc R . P A -1
C40 C 0.4956(16) 0.5894(16) 0.5247(11) 0.071(4) Uani 0.5 1 d . U P A -1
H40A H 0.5716 0.6181 0.5605 0.085 Uiso 0.5 1 calc R . P A -1
H40B H 0.4462 0.6460 0.5181 0.085 Uiso 0.5 1 calc R . P A -1


_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 2.127(3) . ?
Dy1 N1 2.352(3) 3_566 ?
Dy1 C9 2.691(4) . ?
Dy1 C10 2.706(4) . ?
Dy1 C11 2.718(4) . ?
Dy1 C12 2.710(4) . ?
Dy1 C13 2.690(4) . ?
Dy1 C19 2.684(4) . ?
Dy1 C20 2.667(4) . ?
Dy1 C21 2.717(4) . ?
Dy1 C22 2.723(4) . ?
Dy1 C23 2.722(4) . ?
K1 O2 2.651(3) . ?
K1 O3 2.692(3) . ?
K1 O4 2.819(8) . ?
K1 C3 3.127(4) . ?
K1 C4 3.083(4) . ?
K1 C5 3.114(4) . ?
K1 C6 3.219(4) . ?
K1 C7 3.301(4) . ?
K1 C8 3.252(4) . ?
K1 C15 3.330(5) 3_566 ?
K1 C24 3.399(4) . ?
K1 C32 3.495(5) . ?
O1 C2 1.334(5) . ?
O2 C29 1.414(6) . ?
O2 C32 1.421(6) . ?
O3 C33 1.432(7) . ?
O3 C36 1.402(6) . ?
O4 C37 1.531(19) . ?
O4 C40 1.51(2) . ?
N1 Dy1 2.352(3) 3_566 ?
N1 C1 1.410(5) . ?
N1 C8 1.367(5) . ?
C1 C1 1.452(7) 3_566 ?
C1 C2 1.409(5) . ?
C2 C3 1.421(5) . ?
C3 C4 1.402(5) . ?
C3 C8 1.433(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(5) . ?
C9 C10 1.416(6) . ?
C9 C13 1.413(6) . ?
C9 C14 1.509(6) . ?
C10 C11 1.421(6) . ?
C10 C15 1.505(6) . ?
C11 C12 1.416(6) . ?
C11 C16 1.507(6) . ?
C12 C13 1.409(6) . ?
C12 C17 1.506(6) . ?
C13 C18 1.506(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 K1 3.330(5) 3_566 ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.419(6) . ?
C19 C23 1.415(6) . ?
C19 C24 1.503(6) . ?
C20 C21 1.411(6) . ?
C20 C25 1.507(6) . ?
C21 C22 1.414(6) . ?
C21 C26 1.508(6) . ?
C22 C23 1.411(6) . ?
C22 C27 1.513(6) . ?
C23 C28 1.504(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.433(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.502(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.517(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.490(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.407(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.436(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.52(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.28(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.51(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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 N1 83.23(11) . 3_566 ?
O1 Dy1 C9 78.43(11) . . ?
O1 Dy1 C10 105.48(12) . . ?
O1 Dy1 C11 127.98(12) . . ?
O1 Dy1 C12 111.28(12) . . ?
O1 Dy1 C13 82.00(12) . . ?
O1 Dy1 C19 78.80(12) . . ?
O1 Dy1 C20 93.85(12) . . ?
O1 Dy1 C21 123.98(11) . . ?
O1 Dy1 C22 126.88(12) . . ?
O1 Dy1 C23 98.08(12) . . ?
N1 Dy1 C9 94.09(12) 3_566 . ?
N1 Dy1 C10 83.74(12) 3_566 . ?
N1 Dy1 C11 105.72(12) 3_566 . ?
N1 Dy1 C12 133.26(12) 3_566 . ?
N1 Dy1 C13 124.46(12) 3_566 . ?
N1 Dy1 C19 100.66(12) 3_566 . ?
N1 Dy1 C20 129.43(12) 3_566 . ?
N1 Dy1 C21 122.72(13) 3_566 . ?
N1 Dy1 C22 92.59(12) 3_566 . ?
N1 Dy1 C23 79.92(12) 3_566 . ?
C9 Dy1 C10 30.42(12) . . ?
C9 Dy1 C11 50.28(12) . . ?
C9 Dy1 C12 50.00(12) . . ?
C9 Dy1 C21 136.64(13) . . ?
C9 Dy1 C22 154.47(13) . . ?
C9 Dy1 C23 173.44(12) . . ?
C10 Dy1 C11 30.37(12) . . ?
C10 Dy1 C12 49.87(12) . . ?
C10 Dy1 C21 124.36(13) . . ?
C10 Dy1 C22 126.75(13) . . ?
C10 Dy1 C23 149.42(13) . . ?
C11 Dy1 C22 104.20(13) . . ?
C11 Dy1 C23 133.82(13) . . ?
C12 Dy1 C11 30.25(12) . . ?
C12 Dy1 C21 86.68(13) . . ?
C12 Dy1 C22 109.56(13) . . ?
C12 Dy1 C23 136.46(13) . . ?
C13 Dy1 C9 30.44(12) . . ?
C13 Dy1 C10 50.15(12) . . ?
C13 Dy1 C11 50.21(12) . . ?
C13 Dy1 C12 30.24(12) . . ?
C13 Dy1 C21 109.78(13) . . ?
C13 Dy1 C22 137.44(14) . . ?
C13 Dy1 C23 155.19(12) . . ?
C19 Dy1 C9 151.09(13) . . ?
C19 Dy1 C10 174.29(13) . . ?
C19 Dy1 C11 143.94(13) . . ?
C19 Dy1 C12 125.28(13) . . ?
C19 Dy1 C13 127.96(13) . . ?
C19 Dy1 C21 50.14(13) . . ?
C19 Dy1 C22 49.89(12) . . ?
C19 Dy1 C23 30.35(12) . . ?
C20 Dy1 C9 134.92(13) . . ?
C20 Dy1 C10 143.87(13) . . ?
C20 Dy1 C11 114.91(13) . . ?
C20 Dy1 C12 94.86(13) . . ?
C20 Dy1 C13 104.80(13) . . ?
C20 Dy1 C19 30.76(12) . . ?
C20 Dy1 C21 30.36(12) . . ?
C20 Dy1 C22 50.09(13) . . ?
C20 Dy1 C23 50.39(12) . . ?
C21 Dy1 C11 94.42(13) . . ?
C21 Dy1 C22 30.13(13) . . ?
C21 Dy1 C23 49.88(13) . . ?
C23 Dy1 C22 30.04(12) . . ?
O2 K1 O3 89.27(11) . . ?
O2 K1 O4 86.4(2) . . ?
O2 K1 C3 115.67(11) . . ?
O2 K1 C4 91.73(11) . . ?
O2 K1 C5 86.94(11) . . ?
O2 K1 C6 105.04(11) . . ?
O2 K1 C7 129.22(11) . . ?
O2 K1 C8 136.96(11) . . ?
O2 K1 C15 153.71(12) . 3_566 ?
O2 K1 C24 92.16(12) . . ?
O2 K1 C32 21.64(11) . . ?
O3 K1 O4 81.3(2) . . ?
O3 K1 C3 136.80(11) . . ?
O3 K1 C4 154.13(12) . . ?
O3 K1 C5 176.18(12) . . ?
O3 K1 C6 157.26(12) . . ?
O3 K1 C7 139.29(11) . . ?
O3 K1 C8 131.17(11) . . ?
O3 K1 C15 77.69(11) . 3_566 ?
O3 K1 C24 74.66(12) . . ?
O3 K1 C32 106.01(11) . . ?
O4 K1 C3 131.8(2) . . ?
O4 K1 C4 124.5(2) . . ?
O4 K1 C5 98.9(2) . . ?
O4 K1 C6 82.0(2) . . ?
O4 K1 C7 87.7(2) . . ?
O4 K1 C8 110.6(2) . . ?
O4 K1 C15 69.2(2) . 3_566 ?
O4 K1 C24 156.0(2) . . ?
O4 K1 C32 102.3(2) . . ?
C3 K1 C6 51.83(10) . . ?
C3 K1 C7 44.57(10) . . ?
C3 K1 C8 25.87(10) . . ?
C3 K1 C15 88.81(11) . 3_566 ?
C3 K1 C24 69.99(11) . . ?
C3 K1 C32 94.05(12) . . ?
C4 K1 C3 26.09(10) . . ?
C4 K1 C5 25.77(10) . . ?
C4 K1 C6 45.16(11) . . ?
C4 K1 C7 52.47(11) . . ?
C4 K1 C8 45.74(10) . . ?
C4 K1 C15 109.96(11) . 3_566 ?
C4 K1 C24 79.48(11) . . ?
C4 K1 C32 70.65(11) . . ?
C5 K1 C3 45.23(10) . . ?
C5 K1 C6 25.69(11) . . ?
C5 K1 C7 44.48(11) . . ?
C5 K1 C8 52.34(10) . . ?
C5 K1 C15 105.99(12) . 3_566 ?
C5 K1 C24 104.94(11) . . ?
C5 K1 C32 70.19(12) . . ?
C6 K1 C7 24.36(10) . . ?
C6 K1 C8 43.66(10) . . ?
C6 K1 C15 81.98(12) . 3_566 ?
C6 K1 C24 121.32(11) . . ?
C6 K1 C32 92.60(12) . . ?
C7 K1 C15 61.80(11) . 3_566 ?
C7 K1 C24 111.22(10) . . ?
C7 K1 C32 114.63(11) . . ?
C8 K1 C7 24.79(9) . . ?
C8 K1 C15 64.61(11) . 3_566 ?
C8 K1 C24 86.62(10) . . ?
C8 K1 C32 116.35(11) . . ?
C15 K1 C24 105.94(12) 3_566 . ?
C15 K1 C32 170.42(13) 3_566 . ?
C24 K1 C32 83.62(13) . . ?
C2 O1 Dy1 130.4(2) . . ?
C29 O2 K1 133.5(4) . . ?
C29 O2 C32 107.6(4) . . ?
C32 O2 K1 114.9(3) . . ?
C33 O3 K1 131.5(3) . . ?
C36 O3 K1 119.2(3) . . ?
C36 O3 C33 107.2(4) . . ?
C37 O4 K1 127.3(10) . . ?
C40 O4 K1 127.9(9) . . ?
C40 O4 C37 99.0(12) . . ?
C1 N1 Dy1 126.2(2) . 3_566 ?
C8 N1 Dy1 127.3(3) . 3_566 ?
C8 N1 C1 105.3(3) . . ?
N1 C1 C1 121.9(4) . 3_566 ?
C2 C1 N1 110.9(3) . . ?
C2 C1 C1 127.1(5) . 3_566 ?
O1 C2 C1 128.6(3) . . ?
O1 C2 C3 124.9(4) . . ?
C1 C2 C3 106.5(3) . . ?
C2 C3 K1 114.4(2) . . ?
C2 C3 C8 105.6(3) . . ?
C4 C3 K1 75.2(2) . . ?
C4 C3 C2 133.4(4) . . ?
C4 C3 C8 120.9(4) . . ?
C8 C3 K1 82.0(2) . . ?
K1 C4 H4 113.1 . . ?
C3 C4 K1 78.7(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 K1 78.3(2) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
K1 C5 H5 113.4 . . ?
C4 C5 K1 75.9(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 K1 81.3(2) . . ?
C6 C5 H5 119.9 . . ?
K1 C6 H6 117.2 . . ?
C5 C6 K1 73.0(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 K1 81.2(2) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
K1 C7 H7 120.8 . . ?
C6 C7 K1 74.5(2) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 K1 75.7(2) . . ?
C8 C7 H7 120.2 . . ?
N1 C8 K1 116.7(2) . . ?
N1 C8 C3 111.7(3) . . ?
N1 C8 C7 129.7(4) . . ?
C3 C8 K1 72.2(2) . . ?
C7 C8 K1 79.5(2) . . ?
C7 C8 C3 118.6(4) . . ?
C10 C9 Dy1 75.4(2) . . ?
C10 C9 C14 125.9(4) . . ?
C13 C9 Dy1 74.7(2) . . ?
C13 C9 C10 107.9(4) . . ?
C13 C9 C14 126.1(4) . . ?
C14 C9 Dy1 115.0(3) . . ?
C9 C10 Dy1 74.2(2) . . ?
C9 C10 C11 108.2(4) . . ?
C9 C10 C15 124.1(4) . . ?
C11 C10 Dy1 75.3(2) . . ?
C11 C10 C15 127.1(4) . . ?
C15 C10 Dy1 123.0(3) . . ?
C10 C11 Dy1 74.4(2) . . ?
C10 C11 C16 126.3(4) . . ?
C12 C11 Dy1 74.6(2) . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 C16 126.1(4) . . ?
C16 C11 Dy1 122.2(3) . . ?
C11 C12 Dy1 75.2(2) . . ?
C11 C12 C17 125.5(4) . . ?
C13 C12 Dy1 74.1(2) . . ?
C13 C12 C11 108.6(4) . . ?
C13 C12 C17 124.7(4) . . ?
C17 C12 Dy1 126.9(3) . . ?
C9 C13 Dy1 74.8(2) . . ?
C9 C13 C18 125.5(4) . . ?
C12 C13 Dy1 75.7(2) . . ?
C12 C13 C9 108.0(4) . . ?
C12 C13 C18 126.4(4) . . ?
C18 C13 Dy1 116.2(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
K1 C15 H15A 48.0 3_566 . ?
K1 C15 H15B 100.8 3_566 . ?
K1 C15 H15C 68.6 3_566 . ?
C10 C15 K1 147.9(3) . 3_566 ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Dy1 74.0(2) . . ?
C20 C19 C24 126.0(4) . . ?
C23 C19 Dy1 76.3(2) . . ?
C23 C19 C20 108.1(4) . . ?
C23 C19 C24 125.9(4) . . ?
C24 C19 Dy1 117.7(3) . . ?
C19 C20 Dy1 75.3(2) . . ?
C19 C20 C25 125.4(4) . . ?
C21 C20 Dy1 76.8(2) . . ?
C21 C20 C19 107.9(4) . . ?
C21 C20 C25 126.5(4) . . ?
C25 C20 Dy1 117.5(3) . . ?
C20 C21 Dy1 72.8(2) . . ?
C20 C21 C22 107.8(4) . . ?
C20 C21 C26 127.2(4) . . ?
C22 C21 Dy1 75.2(2) . . ?
C22 C21 C26 123.9(4) . . ?
C26 C21 Dy1 127.0(3) . . ?
C21 C22 Dy1 74.7(2) . . ?
C21 C22 C27 124.5(4) . . ?
C23 C22 Dy1 74.9(2) . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 C27 126.1(4) . . ?
C27 C22 Dy1 124.7(3) . . ?
C19 C23 Dy1 73.3(2) . . ?
C19 C23 C28 125.9(4) . . ?
C22 C23 Dy1 75.0(2) . . ?
C22 C23 C19 107.6(4) . . ?
C22 C23 C28 126.4(4) . . ?
C28 C23 Dy1 120.7(3) . . ?
K1 C24 H24A 54.9 . . ?
K1 C24 H24B 84.0 . . ?
K1 C24 H24C 73.9 . . ?
C19 C24 K1 163.1(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 109.6 . . ?
O2 C29 H29B 109.6 . . ?
O2 C29 C30 110.4(5) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C29 C30 C31 107.2(5) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C30 C31 C32 103.4(4) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
K1 C32 H32A 85.9 . . ?
K1 C32 H32B 85.4 . . ?
O2 C32 K1 43.5(2) . . ?
O2 C32 C31 108.0(4) . . ?
O2 C32 H32A 110.1 . . ?
O2 C32 H32B 110.1 . . ?
C31 C32 K1 151.5(3) . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
O3 C33 C34 107.1(5) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.8(6) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 109.8(6) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O3 C36 C35 108.2(5) . . ?
O3 C36 H36A 110.1 . . ?
O3 C36 H36B 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O4 C37 H37A 110.7 . . ?
O4 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 O4 105.0(16) . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.4(16) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C38 C39 C40 106.2(17) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O4 C40 C39 110.8(15) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?

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
Dy1 O1 C2 C1 12.5(6) . . . . ?
Dy1 O1 C2 C3 -167.8(3) . . . . ?
Dy1 N1 C1 C1 10.0(6) 3_566 . . 3_566 ?
Dy1 N1 C1 C2 -168.7(2) 3_566 . . . ?
Dy1 N1 C8 K1 -110.9(3) 3_566 . . . ?
Dy1 N1 C8 C3 168.8(2) 3_566 . . . ?
Dy1 N1 C8 C7 -12.1(6) 3_566 . . . ?
Dy1 C9 C10 C11 68.2(3) . . . . ?
Dy1 C9 C10 C15 -119.5(4) . . . . ?
Dy1 C9 C13 C12 -69.0(3) . . . . ?
Dy1 C9 C13 C18 111.6(4) . . . . ?
Dy1 C10 C11 C12 67.9(3) . . . . ?
Dy1 C10 C11 C16 -118.7(4) . . . . ?
Dy1 C10 C15 K1 -5.7(8) . . . 3_566 ?
Dy1 C11 C12 C13 67.1(3) . . . . ?
Dy1 C11 C12 C17 -125.0(4) . . . . ?
Dy1 C12 C13 C9 68.4(3) . . . . ?
Dy1 C12 C13 C18 -112.2(4) . . . . ?
Dy1 C19 C20 C21 70.5(3) . . . . ?
Dy1 C19 C20 C25 -113.5(4) . . . . ?
Dy1 C19 C23 C22 -67.8(3) . . . . ?
Dy1 C19 C23 C28 116.2(4) . . . . ?
Dy1 C19 C24 K1 -44.3(12) . . . . ?
Dy1 C20 C21 C22 67.7(3) . . . . ?
Dy1 C20 C21 C26 -123.8(4) . . . . ?
Dy1 C21 C22 C23 67.9(3) . . . . ?
Dy1 C21 C22 C27 -121.9(4) . . . . ?
Dy1 C22 C23 C19 66.7(3) . . . . ?
Dy1 C22 C23 C28 -117.4(4) . . . . ?
K1 O2 C29 C30 169.8(4) . . . . ?
K1 O2 C32 C31 -179.5(3) . . . . ?
K1 O3 C33 C34 179.2(4) . . . . ?
K1 O3 C36 C35 178.7(5) . . . . ?
K1 O4 C37 C38 132.1(11) . . . . ?
K1 O4 C40 C39 -134.3(11) . . . . ?
K1 C3 C4 C5 69.7(3) . . . . ?
K1 C3 C8 N1 112.3(3) . . . . ?
K1 C3 C8 C7 -66.8(3) . . . . ?
K1 C4 C5 C6 70.9(4) . . . . ?
K1 C5 C6 C7 67.9(4) . . . . ?
K1 C6 C7 C8 63.1(3) . . . . ?
K1 C7 C8 N1 -116.1(4) . . . . ?
K1 C7 C8 C3 62.9(3) . . . . ?
O1 C2 C3 K1 92.5(4) . . . . ?
O1 C2 C3 C4 0.0(7) . . . . ?
O1 C2 C3 C8 -179.4(4) . . . . ?
O2 C29 C30 C31 -3.7(8) . . . . ?
O3 C33 C34 C35 15.4(9) . . . . ?
O4 C37 C38 C39 20(2) . . . . ?
N1 C1 C2 O1 179.9(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C1 N1 C8 K1 81.2(3) . . . . ?
C1 N1 C8 C3 0.9(4) . . . . ?
C1 N1 C8 C7 180.0(4) . . . . ?
C1 C1 C2 O1 1.2(8) 3_566 . . . ?
C1 C1 C2 C3 -178.5(5) 3_566 . . . ?
C1 C2 C3 K1 -87.8(3) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C8 0.4(4) . . . . ?
C2 C3 C4 K1 109.8(4) . . . . ?
C2 C3 C4 C5 179.5(4) . . . . ?
C2 C3 C8 K1 -113.2(3) . . . . ?
C2 C3 C8 N1 -0.8(4) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C3 C4 C5 K1 -69.9(3) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C3 C8 K1 67.4(3) . . . . ?
C4 C3 C8 N1 179.7(3) . . . . ?
C4 C3 C8 C7 0.5(6) . . . . ?
C4 C5 C6 K1 -68.0(4) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 K1 -63.7(4) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 K1 -62.5(3) . . . . ?
C6 C7 C8 N1 -178.6(4) . . . . ?
C6 C7 C8 C3 0.4(6) . . . . ?
C8 N1 C1 C1 178.1(4) . . . 3_566 ?
C8 N1 C1 C2 -0.6(4) . . . . ?
C8 C3 C4 K1 -70.9(3) . . . . ?
C8 C3 C4 C5 -1.2(6) . . . . ?
C9 C10 C11 Dy1 -67.5(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C11 C16 173.8(4) . . . . ?
C9 C10 C15 K1 87.1(7) . . . 3_566 ?
C10 C9 C13 Dy1 68.7(3) . . . . ?
C10 C9 C13 C12 -0.3(5) . . . . ?
C10 C9 C13 C18 -179.7(4) . . . . ?
C10 C11 C12 Dy1 -67.8(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C10 C11 C12 C17 167.2(4) . . . . ?
C11 C10 C15 K1 -102.1(6) . . . 3_566 ?
C11 C12 C13 Dy1 -67.9(3) . . . . ?
C11 C12 C13 C9 0.6(5) . . . . ?
C11 C12 C13 C18 179.9(4) . . . . ?
C13 C9 C10 Dy1 -68.3(3) . . . . ?
C13 C9 C10 C11 -0.1(5) . . . . ?
C13 C9 C10 C15 172.2(4) . . . . ?
C14 C9 C10 Dy1 110.6(4) . . . . ?
C14 C9 C10 C11 178.8(4) . . . . ?
C14 C9 C10 C15 -8.9(7) . . . . ?
C14 C9 C13 Dy1 -110.1(4) . . . . ?
C14 C9 C13 C12 -179.2(4) . . . . ?
C14 C9 C13 C18 1.5(7) . . . . ?
C15 C10 C11 Dy1 120.5(4) . . . . ?
C15 C10 C11 C12 -171.6(4) . . . . ?
C15 C10 C11 C16 1.8(7) . . . . ?
C16 C11 C12 Dy1 118.9(4) . . . . ?
C16 C11 C12 C13 -174.0(4) . . . . ?
C16 C11 C12 C17 -6.1(7) . . . . ?
C17 C12 C13 Dy1 124.1(4) . . . . ?
C17 C12 C13 C9 -167.4(4) . . . . ?
C17 C12 C13 C18 11.9(7) . . . . ?
C19 C20 C21 Dy1 -69.5(3) . . . . ?
C19 C20 C21 C22 -1.8(5) . . . . ?
C19 C20 C21 C26 166.7(4) . . . . ?
C20 C19 C23 Dy1 67.7(3) . . . . ?
C20 C19 C23 C22 -0.1(5) . . . . ?
C20 C19 C23 C28 -176.0(4) . . . . ?
C20 C19 C24 K1 -134.1(9) . . . . ?
C20 C21 C22 Dy1 -66.1(3) . . . . ?
C20 C21 C22 C23 1.8(5) . . . . ?
C20 C21 C22 C27 172.0(4) . . . . ?
C21 C22 C23 Dy1 -67.7(3) . . . . ?
C21 C22 C23 C19 -1.1(5) . . . . ?
C21 C22 C23 C28 174.9(4) . . . . ?
C23 C19 C20 Dy1 -69.3(3) . . . . ?
C23 C19 C20 C21 1.2(5) . . . . ?
C23 C19 C20 C25 177.2(4) . . . . ?
C23 C19 C24 K1 48.5(13) . . . . ?
C24 C19 C20 Dy1 112.9(4) . . . . ?
C24 C19 C20 C21 -176.6(4) . . . . ?
C24 C19 C20 C25 -0.6(7) . . . . ?
C24 C19 C23 Dy1 -114.5(4) . . . . ?
C24 C19 C23 C22 177.7(4) . . . . ?
C24 C19 C23 C28 1.7(7) . . . . ?
C25 C20 C21 Dy1 114.6(4) . . . . ?
C25 C20 C21 C22 -177.8(4) . . . . ?
C25 C20 C21 C26 -9.2(7) . . . . ?
C26 C21 C22 Dy1 124.9(4) . . . . ?
C26 C21 C22 C23 -167.2(4) . . . . ?
C26 C21 C22 C27 3.0(7) . . . . ?
C27 C22 C23 Dy1 122.2(4) . . . . ?
C27 C22 C23 C19 -171.1(4) . . . . ?
C27 C22 C23 C28 4.9(7) . . . . ?
C29 O2 C32 K1 160.7(5) . . . . ?
C29 O2 C32 C31 -18.9(6) . . . . ?
C29 C30 C31 C32 -7.4(6) . . . . ?
C30 C31 C32 K1 15.4(9) . . . . ?
C30 C31 C32 O2 16.1(5) . . . . ?
C32 O2 C29 C30 14.3(7) . . . . ?
C33 O3 C36 C35 13.2(9) . . . . ?
C33 C34 C35 C36 -7.5(11) . . . . ?
C34 C35 C36 O3 -3.3(11) . . . . ?
C36 O3 C33 C34 -17.7(8) . . . . ?
C37 O4 C40 C39 19.9(16) . . . . ?
C37 C38 C39 C40 -7(3) . . . . ?
C38 C39 C40 O4 -9(2) . . . . ?
C40 O4 C37 C38 -22.3(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
