# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 2383322'
loop_
_audit_author_name
_audit_author_address
'Yue Yang'
;Nankai University
China
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 Dy2 N4 O16, 2(C2 H6 O)'
_chemical_formula_sum            'C35 H50 Dy2 N4 O18'
_chemical_formula_weight         1139.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.27550(10)
_cell_length_b                   26.0316(2)
_cell_length_c                   16.4282(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.8520(10)
_cell_angle_gamma                90
_cell_volume                     4227.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18988
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.2490
_cell_measurement_theta_min      3.2330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.215
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  90.00   0.50    0.06    --  105.29 -95.00-150.00   90
  2  ω     34.00  59.00   0.50    0.06    --  105.29 -61.00 -90.00   50
  3  ω     37.00 109.00   0.50    0.06    --  105.29 -77.00 120.00  144
  4  ω     59.00 107.00   0.50    0.06    --  105.29-103.00 128.00   96
  5  ω     17.00  42.00   0.50    0.05    --   47.14-103.00 128.00   50
  6  ω    -15.00  15.00   0.50    0.05    --   47.14 -19.00 -90.00   60
  7  ω     91.00 162.00   0.50    0.06    --  105.29 103.00-130.00  142
  8  ω    130.00 170.00   0.50    0.06    --  105.29  45.00  30.00   80
  9  ω     93.00 118.00   0.50    0.06    --  105.29  45.00  30.00   50
 10  ω    106.00 135.00   0.50    0.06    --  105.29  15.00 150.00   58
 11  ω    140.00 172.00   0.50    0.06    --  105.29  15.00 150.00   64
 12  ω    -22.00  26.00   0.50    0.05    --  -47.14  38.00   0.00   96
 13  ω    -23.00  21.00   0.50    0.05    --  -47.14  19.00-120.00   88
 14  ω    -17.00  28.00   0.50    0.05    --  -47.14  19.00-180.00   90
 15  ω     -9.00  28.00   0.50    0.05    --  -47.14  19.00 -30.00   74
 16  ω    -23.00  15.00   0.50    0.05    --  -47.14  19.00 150.00   76
 17  ω    -60.00 -35.00   0.50    0.06    -- -104.50 125.00 -90.00   50
 18  ω    -81.00   7.00   0.50    0.05    --  -47.14 103.00-130.00  176
 19  ω   -110.00 -74.00   0.50    0.06    -- -104.50 125.00 -90.00   72
 20  ω    -95.00 -70.00   0.50    0.06    -- -104.50 103.00-130.00   50
 21  ω    -90.00 -42.00   0.50    0.06    -- -104.50  77.00 -90.00   96
 22  ω    -61.00 -33.00   0.50    0.06    -- -104.50  61.00-180.00   56
 23  ω    -68.00 -42.00   0.50    0.06    -- -104.50  61.00  30.00   52
 24  ω    -68.00 -32.00   0.50    0.06    -- -104.50  61.00  90.00   72
 25  ω    -58.00 -32.00   0.50    0.06    -- -104.50  61.00  60.00   52
 26  ω    -67.00 -42.00   0.50    0.06    -- -104.50  61.00   0.00   50
 27  ω    -66.00 -39.00   0.50    0.06    -- -104.50  61.00-150.00   54
 28  ω   -173.00-110.00   0.50    0.06    -- -104.50 -30.00-150.00  126
 29  ω   -141.00-116.00   0.50    0.06    -- -104.50-103.00 128.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0409398000
_diffrn_orient_matrix_UB_12      -0.0568092000
_diffrn_orient_matrix_UB_13      0.0022006000
_diffrn_orient_matrix_UB_21      -0.0627777000
_diffrn_orient_matrix_UB_22      0.0009338000
_diffrn_orient_matrix_UB_23      -0.0965882000
_diffrn_orient_matrix_UB_31      0.1366454000
_diffrn_orient_matrix_UB_32      -0.0165441000
_diffrn_orient_matrix_UB_33      -0.0132378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7766
_reflns_number_total             8562
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.000060(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+28.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0944
_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, All O(H) groups
2. Restrained distances
 O6-H6
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 O7-H7
 0.87 with sigma of 0.01
 C22-H8
 1.905248 with sigma of 0.02
 C25-H7
 1.913958 with sigma of 0.02
 Dy1-H8
 3.012778 with sigma of 0.02
 Dy1-H7
 3.042631 with sigma of 0.02
 C29-H6
 1.907152 with sigma of 0.02
 Dy1-H6
 3.057053 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C30(H30A,H30B), C25(H25A,H25B), C31(H31A,H31B), C23(H23A,
 H23B), C29(H29A,H29B), C27(H27A,H27B), C28(H28A,H28B), C24(H24A,H24B),
 C26(H26A,H26B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C7(H7A), C17(H17), C21(H21), C13(H13), C18(H18), C3(H3),
 C20(H20), C19(H19), C6(H6A), C12(H12), C4(H4), C5(H5), C11(H11)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C35(H35A,H35B,H35C)
3.d Idealised tetrahedral OH refined as rotating group:
 O17(H17A), O18(H18A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 0.76683(3) 0.62862(2) 0.64785(2) 0.01323(8) Uani 1 1 d . . . . .
Dy1 Dy 0.40385(3) 0.67083(2) 0.58528(2) 0.01505(8) Uani 1 1 d D . . . .
O1 O 0.5531(3) 0.61144(12) 0.5693(2) 0.0156(7) Uani 1 1 d . . . . .
O2 O 0.6483(3) 0.70489(12) 0.6486(2) 0.0152(7) Uani 1 1 d . . . . .
O8 O 0.5023(3) 0.70378(13) 0.4763(2) 0.0178(7) Uani 1 1 d D . . . .
H8 H 0.587(2) 0.6984(16) 0.478(3) 0.027 Uiso 1 1 d D U . . .
O5 O 0.4719(3) 0.65666(14) 0.7303(2) 0.0212(7) Uani 1 1 d . . . . .
O9 O 0.7630(3) 0.67699(13) 0.5195(2) 0.0187(7) Uani 1 1 d . . . . .
O4 O 0.6729(4) 0.61705(13) 0.7589(2) 0.0218(7) Uani 1 1 d . . . . .
O10 O 0.8287(4) 0.59622(13) 0.5245(2) 0.0212(7) Uani 1 1 d . . . . .
O16 O 0.9986(4) 0.66770(14) 0.6691(2) 0.0227(8) Uani 1 1 d . . . . .
O3 O 0.4754(3) 0.75800(13) 0.6264(2) 0.0198(7) Uani 1 1 d . . . . .
O7 O 0.2088(4) 0.70906(13) 0.6144(2) 0.0215(7) Uani 1 1 d D . . . .
H7 H 0.151(3) 0.6942(12) 0.638(3) 0.032 Uiso 1 1 d D U . . .
O13 O 0.9382(4) 0.56613(13) 0.7220(2) 0.0278(8) Uani 1 1 d . . . . .
O14 O 0.9195(3) 0.66887(14) 0.7778(2) 0.0224(7) Uani 1 1 d . . . . .
O11 O 0.7476(4) 0.53330(14) 0.6543(2) 0.0274(8) Uani 1 1 d . . . . .
O6 O 0.2668(4) 0.60565(14) 0.6290(3) 0.0293(9) Uani 1 1 d D . . . .
H6 H 0.289(4) 0.5879(16) 0.6758(16) 0.044 Uiso 1 1 d D U . . .
N4 N 1.0190(4) 0.67693(16) 0.7486(3) 0.0189(8) Uani 1 1 d . . . . .
O15 O 1.1278(4) 0.69273(17) 0.7912(3) 0.0337(9) Uani 1 1 d . . . . .
N1 N 0.2835(5) 0.6056(2) 0.4667(3) 0.0295(11) Uani 1 1 d . . . . .
N3 N 0.8637(5) 0.52679(17) 0.7035(3) 0.0271(10) Uani 1 1 d . . . . .
O12 O 0.9032(5) 0.48439(16) 0.7338(3) 0.0498(13) Uani 1 1 d . . . . .
C15 C 0.6002(5) 0.75067(18) 0.6446(3) 0.0164(9) Uani 1 1 d . . . . .
N2 N 0.2443(5) 0.7188(2) 0.4527(3) 0.0313(11) Uani 1 1 d . . . . .
C8 C 0.7982(5) 0.63754(19) 0.4836(3) 0.0181(10) Uani 1 1 d . . . . .
O17 O 0.3021(6) 0.5380(2) 0.7553(3) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.261941 0.540325 0.793296 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6969(5) 0.79473(18) 0.6605(3) 0.0178(10) Uani 1 1 d . . . . .
C9 C 0.8021(5) 0.6418(2) 0.3939(3) 0.0198(10) Uani 1 1 d . . . . .
C1 C 0.5720(5) 0.63410(19) 0.7790(3) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.5675(5) 0.6259(2) 0.8691(3) 0.0215(10) Uani 1 1 d . . . . .
C22 C 0.4574(5) 0.7473(2) 0.4229(4) 0.0250(11) Uani 1 1 d D . . . .
H22A H 0.448480 0.738270 0.363118 0.030 Uiso 1 1 calc R U . . .
H22B H 0.523326 0.775814 0.439169 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7926(5) 0.6901(2) 0.3554(3) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.777547 0.719792 0.385171 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3961(5) 0.5854(2) 0.4371(3) 0.0235(11) Uani 1 1 d . . . . .
H30A H 0.426000 0.611857 0.402826 0.028 Uiso 1 1 calc R U . . .
H30B H 0.365087 0.555047 0.400678 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8202(5) 0.5978(2) 0.3493(3) 0.0268(12) Uani 1 1 d . . . . .
H14 H 0.826785 0.564949 0.375212 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4540(6) 0.6401(2) 0.8942(3) 0.0259(11) Uani 1 1 d . . . . .
H7A H 0.378352 0.655246 0.854961 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8348(6) 0.7865(2) 0.6763(3) 0.0257(11) Uani 1 1 d . . . . .
H17 H 0.867806 0.752624 0.673522 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6496(6) 0.8445(2) 0.6622(4) 0.0321(13) Uani 1 1 d . . . . .
H21 H 0.555141 0.850764 0.649593 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1366(7) 0.7492(2) 0.5603(4) 0.0338(14) Uani 1 1 d D . . . .
H25A H 0.188822 0.781611 0.571855 0.041 Uiso 1 1 calc R U . . .
H25B H 0.047903 0.754935 0.571562 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8284(6) 0.6028(3) 0.2671(4) 0.0351(14) Uani 1 1 d . . . . .
H13 H 0.837793 0.573037 0.235659 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5138(5) 0.57033(19) 0.5112(3) 0.0252(11) Uani 1 1 d . . . . .
H31A H 0.487788 0.540409 0.540446 0.030 Uiso 1 1 calc R U . . .
H31B H 0.591491 0.560060 0.490019 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3212(6) 0.7634(2) 0.4340(3) 0.0292(12) Uani 1 1 d . . . . .
H23A H 0.335404 0.788580 0.480844 0.035 Uiso 1 1 calc R U . . .
H23B H 0.267720 0.780484 0.381651 0.035 Uiso 1 1 calc R U . . .
O18 O 1.1547(6) 0.5109(3) 0.8643(4) 0.0721(18) Uani 1 1 d . . . . .
H18A H 1.077720 0.513363 0.829829 0.108 Uiso 1 1 calc R U . . .
C18 C 0.9248(6) 0.8271(2) 0.6960(4) 0.0351(14) Uani 1 1 d . . . . .
H18 H 1.019191 0.821069 0.706862 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6776(6) 0.6032(2) 0.9268(4) 0.0316(13) Uani 1 1 d . . . . .
H3 H 0.755177 0.593575 0.909498 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7406(8) 0.8851(2) 0.6824(5) 0.0455(18) Uani 1 1 d . . . . .
H20 H 0.708292 0.919190 0.684106 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8782(7) 0.8759(2) 0.6999(4) 0.0411(17) Uani 1 1 d . . . . .
H19 H 0.940381 0.903630 0.714670 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4523(7) 0.6317(2) 0.9781(4) 0.0344(14) Uani 1 1 d . . . . .
H6A H 0.375521 0.641531 0.996009 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8231(6) 0.6510(3) 0.2301(4) 0.0362(15) Uani 1 1 d . . . . .
H12 H 0.831890 0.653963 0.174166 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1623(6) 0.5785(2) 0.5688(4) 0.0389(15) Uani 1 1 d D . . . .
H29A H 0.084460 0.601546 0.545127 0.047 Uiso 1 1 calc R U . . .
H29B H 0.130549 0.549029 0.596303 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1762(6) 0.6285(2) 0.3988(4) 0.0365(14) Uani 1 1 d . . . . .
H27A H 0.091338 0.629660 0.416203 0.044 Uiso 1 1 calc R U . . .
H27B H 0.160213 0.606698 0.347580 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2190(6) 0.5607(2) 0.5023(4) 0.0399(15) Uani 1 1 d . . . . .
H28A H 0.146832 0.544988 0.456399 0.048 Uiso 1 1 calc R U . . .
H28B H 0.288282 0.534102 0.525083 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6742(7) 0.5947(3) 1.0098(4) 0.0420(16) Uani 1 1 d . . . . .
H4 H 0.748807 0.579007 1.049230 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1164(6) 0.7338(3) 0.4701(4) 0.0366(14) Uani 1 1 d . . . . .
H24A H 0.052141 0.704685 0.456708 0.044 Uiso 1 1 calc R U . . .
H24B H 0.076058 0.762904 0.432878 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5613(8) 0.6093(3) 1.0345(4) 0.0424(16) Uani 1 1 d . . . . .
H5 H 0.559123 0.603843 1.091267 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2126(6) 0.6818(3) 0.3780(4) 0.0393(16) Uani 1 1 d . . . . .
H26A H 0.136520 0.695931 0.332877 0.047 Uiso 1 1 calc R U . . .
H26B H 0.292294 0.679764 0.355319 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8052(6) 0.6946(3) 0.2737(4) 0.0329(13) Uani 1 1 d . . . . .
H11 H 0.801518 0.727461 0.247964 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4220(8) 0.5073(3) 0.7853(5) 0.0503(19) Uani 1 1 d . . . . .
H33A H 0.398097 0.472797 0.802031 0.060 Uiso 1 1 calc R U . . .
H33B H 0.484581 0.523772 0.835177 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4859(9) 0.5032(3) 0.7161(6) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.428556 0.482535 0.670311 0.096 Uiso 1 1 calc R U . . .
H32B H 0.574516 0.486662 0.736887 0.096 Uiso 1 1 calc R U . . .
H32C H 0.497490 0.537574 0.694860 0.096 Uiso 1 1 calc R U . . .
C34 C 1.1558(13) 0.5379(5) 0.9405(8) 0.107(4) Uani 1 1 d . . . . .
H34A H 1.124558 0.513637 0.977593 0.129 Uiso 1 1 calc R U . . .
H34B H 1.251177 0.546312 0.969419 0.129 Uiso 1 1 calc R U . . .
C35 C 1.0836(19) 0.5814(9) 0.9369(10) 0.213(12) Uani 1 1 d . . . . .
H35A H 1.098105 0.603601 0.891966 0.319 Uiso 1 1 calc R U . . .
H35B H 1.112768 0.599402 0.991256 0.319 Uiso 1 1 calc R U . . .
H35C H 0.987235 0.572945 0.924788 0.319 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O1 2.267(3) . ?
Dy2 O2 2.331(3) . ?
Dy2 O9 2.446(3) . ?
Dy2 O4 2.304(3) . ?
Dy2 O10 2.434(3) . ?
Dy2 O16 2.525(4) . ?
Dy2 O13 2.462(4) . ?
Dy2 O14 2.507(3) . ?
Dy2 O11 2.494(4) . ?
Dy2 N4 2.948(4) . ?
Dy2 N3 2.890(4) . ?
Dy2 C8 2.812(5) . ?
Dy1 O1 2.243(3) . ?
Dy1 O2 2.598(3) . ?
Dy1 O8 2.440(3) . ?
Dy1 O5 2.322(3) . ?
Dy1 O3 2.424(3) . ?
Dy1 O7 2.400(3) . ?
Dy1 O6 2.435(4) . ?
Dy1 N1 2.624(5) . ?
Dy1 C15 2.875(5) . ?
Dy1 N2 2.652(5) . ?
O1 C31 1.418(6) . ?
O2 C15 1.285(6) . ?
O8 H8 0.875(9) . ?
O8 C22 1.431(6) . ?
O5 C1 1.262(6) . ?
O9 C8 1.285(6) . ?
O4 C1 1.252(6) . ?
O10 C8 1.261(6) . ?
O16 N4 1.287(5) . ?
O3 C15 1.250(6) . ?
O7 H7 0.877(10) . ?
O7 C25 1.439(6) . ?
O13 N3 1.265(6) . ?
O14 N4 1.260(5) . ?
O11 N3 1.256(6) . ?
O6 H6 0.873(9) . ?
O6 C29 1.432(7) . ?
N4 O15 1.217(5) . ?
N1 C30 1.470(7) . ?
N1 C27 1.464(8) . ?
N1 C28 1.537(8) . ?
N3 O12 1.233(6) . ?
C15 C16 1.493(7) . ?
N2 C23 1.485(8) . ?
N2 C24 1.472(7) . ?
N2 C26 1.523(8) . ?
C8 C9 1.491(7) . ?
O17 H17A 0.8400 . ?
O17 C33 1.437(9) . ?
C16 C17 1.385(8) . ?
C16 C21 1.386(7) . ?
C9 C10 1.397(8) . ?
C9 C14 1.399(8) . ?
C1 C2 1.509(7) . ?
C2 C7 1.390(8) . ?
C2 C3 1.393(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.514(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(8) . ?
C7 H7A 0.9500 . ?
C7 C6 1.399(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.494(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O18 H18A 0.8400 . ?
O18 C34 1.433(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(10) . ?
C19 H19 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C5 1.373(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.448(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.500(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.383(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C5 H5 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C11 H11 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.464(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.346(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy2 O2 75.21(11) . . ?
O1 Dy2 O9 79.97(12) . . ?
O1 Dy2 O4 82.81(12) . . ?
O1 Dy2 O10 83.71(12) . . ?
O1 Dy2 O16 152.69(12) . . ?
O1 Dy2 O13 127.03(12) . . ?
O1 Dy2 O14 148.28(11) . . ?
O1 Dy2 O11 75.65(12) . . ?
O1 Dy2 N4 165.90(11) . . ?
O1 Dy2 N3 101.27(12) . . ?
O1 Dy2 C8 79.47(13) . . ?
O2 Dy2 O9 71.38(11) . . ?
O2 Dy2 O10 123.73(11) . . ?
O2 Dy2 O16 97.51(11) . . ?
O2 Dy2 O13 149.80(12) . . ?
O2 Dy2 O14 81.13(11) . . ?
O2 Dy2 O11 143.08(12) . . ?
O2 Dy2 N4 90.82(11) . . ?
O2 Dy2 N3 156.16(12) . . ?
O2 Dy2 C8 97.57(13) . . ?
O9 Dy2 O16 72.80(12) . . ?
O9 Dy2 O13 127.43(12) . . ?
O9 Dy2 O14 112.18(12) . . ?
O9 Dy2 O11 124.48(12) . . ?
O9 Dy2 N4 93.95(12) . . ?
O9 Dy2 N3 131.88(12) . . ?
O9 Dy2 C8 27.15(13) . . ?
O4 Dy2 O2 76.97(12) . . ?
O4 Dy2 O9 146.87(12) . . ?
O4 Dy2 O10 151.01(12) . . ?
O4 Dy2 O16 121.77(12) . . ?
O4 Dy2 O13 85.38(13) . . ?
O4 Dy2 O14 71.38(12) . . ?
O4 Dy2 O11 77.35(13) . . ?
O4 Dy2 N4 96.06(12) . . ?
O4 Dy2 N3 79.20(13) . . ?
O4 Dy2 C8 162.26(13) . . ?
O10 Dy2 O9 53.67(11) . . ?
O10 Dy2 O16 78.67(12) . . ?
O10 Dy2 O13 82.47(12) . . ?
O10 Dy2 O14 127.48(12) . . ?
O10 Dy2 O11 74.49(12) . . ?
O10 Dy2 N4 103.03(12) . . ?
O10 Dy2 N3 78.44(12) . . ?
O10 Dy2 C8 26.59(13) . . ?
O16 Dy2 N4 25.75(11) . . ?
O16 Dy2 N3 95.48(13) . . ?
O16 Dy2 C8 75.42(12) . . ?
O13 Dy2 O16 71.20(12) . . ?
O13 Dy2 O14 70.00(12) . . ?
O13 Dy2 O11 51.38(12) . . ?
O13 Dy2 N4 66.66(12) . . ?
O13 Dy2 N3 25.78(13) . . ?
O13 Dy2 C8 106.00(14) . . ?
O14 Dy2 O16 50.71(11) . . ?
O14 Dy2 N4 25.08(11) . . ?
O14 Dy2 N3 91.88(13) . . ?
O14 Dy2 C8 124.96(13) . . ?
O11 Dy2 O16 118.55(12) . . ?
O11 Dy2 O14 114.71(12) . . ?
O11 Dy2 N4 117.92(12) . . ?
O11 Dy2 N3 25.65(12) . . ?
O11 Dy2 C8 98.88(14) . . ?
N3 Dy2 N4 92.28(13) . . ?
C8 Dy2 N4 100.93(13) . . ?
C8 Dy2 N3 105.02(14) . . ?
O1 Dy1 Dy2 33.90(8) . . ?
O1 Dy1 O2 70.43(11) . . ?
O1 Dy1 O8 73.89(11) . . ?
O1 Dy1 O5 89.24(12) . . ?
O1 Dy1 O3 120.85(12) . . ?
O1 Dy1 O7 160.75(12) . . ?
O1 Dy1 O6 91.34(13) . . ?
O1 Dy1 N1 70.50(13) . . ?
O1 Dy1 C15 95.67(13) . . ?
O1 Dy1 N2 121.13(14) . . ?
O2 Dy1 Dy2 37.85(7) . . ?
O2 Dy1 N1 136.56(12) . . ?
O2 Dy1 C15 26.53(12) . . ?
O2 Dy1 N2 118.77(13) . . ?
O8 Dy1 Dy2 73.96(8) . . ?
O8 Dy1 O2 67.95(11) . . ?
O8 Dy1 N1 83.60(14) . . ?
O8 Dy1 C15 66.50(12) . . ?
O8 Dy1 N2 61.27(13) . . ?
O5 Dy1 Dy2 70.98(9) . . ?
O5 Dy1 O2 69.88(11) . . ?
O5 Dy1 O8 137.71(12) . . ?
O5 Dy1 O3 83.07(12) . . ?
O5 Dy1 O7 83.97(12) . . ?
O5 Dy1 O6 67.86(13) . . ?
O5 Dy1 N1 127.42(15) . . ?
O5 Dy1 C15 77.31(13) . . ?
O5 Dy1 N2 149.60(14) . . ?
O3 Dy1 Dy2 89.70(8) . . ?
O3 Dy1 O2 51.86(11) . . ?
O3 Dy1 O8 73.76(11) . . ?
O3 Dy1 O6 136.55(13) . . ?
O3 Dy1 N1 149.07(14) . . ?
O3 Dy1 C15 25.50(12) . . ?
O3 Dy1 N2 81.99(14) . . ?
O7 Dy1 Dy2 152.68(9) . . ?
O7 Dy1 O2 123.17(11) . . ?
O7 Dy1 O8 122.46(11) . . ?
O7 Dy1 O3 76.25(12) . . ?
O7 Dy1 O6 69.42(13) . . ?
O7 Dy1 N1 99.57(13) . . ?
O7 Dy1 C15 100.35(13) . . ?
O7 Dy1 N2 66.81(13) . . ?
O6 Dy1 Dy2 109.07(9) . . ?
O6 Dy1 O2 133.90(11) . . ?
O6 Dy1 O8 148.25(13) . . ?
O6 Dy1 N1 64.85(15) . . ?
O6 Dy1 C15 144.35(13) . . ?
O6 Dy1 N2 107.00(14) . . ?
N1 Dy1 Dy2 104.22(10) . . ?
N1 Dy1 C15 149.74(14) . . ?
N1 Dy1 N2 68.57(16) . . ?
C15 Dy1 Dy2 64.27(10) . . ?
N2 Dy1 Dy2 135.06(10) . . ?
N2 Dy1 C15 99.05(15) . . ?
Dy1 O1 Dy2 112.61(13) . . ?
C31 O1 Dy2 125.9(3) . . ?
C31 O1 Dy1 121.4(3) . . ?
Dy2 O2 Dy1 99.01(11) . . ?
C15 O2 Dy2 169.7(3) . . ?
C15 O2 Dy1 88.9(3) . . ?
Dy1 O8 H8 121.8(15) . . ?
C22 O8 Dy1 126.8(3) . . ?
C22 O8 H8 107.5(15) . . ?
C1 O5 Dy1 133.5(3) . . ?
C8 O9 Dy2 92.5(3) . . ?
C1 O4 Dy2 135.9(3) . . ?
C8 O10 Dy2 93.7(3) . . ?
N4 O16 Dy2 95.8(3) . . ?
C15 O3 Dy1 97.9(3) . . ?
Dy1 O7 H7 127.1(17) . . ?
C25 O7 Dy1 119.7(3) . . ?
C25 O7 H7 107.1(16) . . ?
N3 O13 Dy2 96.4(3) . . ?
N4 O14 Dy2 97.4(3) . . ?
N3 O11 Dy2 95.1(3) . . ?
Dy1 O6 H6 126.8(17) . . ?
C29 O6 Dy1 121.7(3) . . ?
C29 O6 H6 108.1(16) . . ?
O16 N4 Dy2 58.4(2) . . ?
O14 N4 Dy2 57.5(2) . . ?
O14 N4 O16 115.5(4) . . ?
O15 N4 Dy2 174.5(4) . . ?
O15 N4 O16 121.1(4) . . ?
O15 N4 O14 123.4(4) . . ?
C30 N1 Dy1 102.9(3) . . ?
C30 N1 C28 108.2(5) . . ?
C27 N1 Dy1 114.1(4) . . ?
C27 N1 C30 112.9(5) . . ?
C27 N1 C28 106.6(5) . . ?
C28 N1 Dy1 112.0(3) . . ?
O13 N3 Dy2 57.8(2) . . ?
O11 N3 Dy2 59.2(2) . . ?
O11 N3 O13 116.9(4) . . ?
O12 N3 Dy2 174.5(4) . . ?
O12 N3 O13 121.1(5) . . ?
O12 N3 O11 122.0(5) . . ?
O2 C15 Dy1 64.6(2) . . ?
O2 C15 C16 118.4(4) . . ?
O3 C15 Dy1 56.6(2) . . ?
O3 C15 O2 120.6(4) . . ?
O3 C15 C16 121.0(4) . . ?
C16 C15 Dy1 170.6(3) . . ?
C23 N2 Dy1 107.1(3) . . ?
C23 N2 C26 109.7(4) . . ?
C24 N2 Dy1 110.5(3) . . ?
C24 N2 C23 112.7(5) . . ?
C24 N2 C26 108.6(5) . . ?
C26 N2 Dy1 108.2(4) . . ?
O9 C8 Dy2 60.3(2) . . ?
O9 C8 C9 118.8(4) . . ?
O10 C8 Dy2 59.7(2) . . ?
O10 C8 O9 119.8(4) . . ?
O10 C8 C9 121.4(4) . . ?
C9 C8 Dy2 175.1(3) . . ?
C33 O17 H17A 109.5 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 C21 119.2(5) . . ?
C21 C16 C15 120.1(5) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 C14 120.2(5) . . ?
C14 C9 C8 120.0(5) . . ?
O5 C1 C2 116.7(4) . . ?
O4 C1 O5 126.0(4) . . ?
O4 C1 C2 117.3(4) . . ?
C7 C2 C1 120.5(5) . . ?
C7 C2 C3 120.1(5) . . ?
C3 C2 C1 119.4(5) . . ?
O8 C22 H22A 110.2 . . ?
O8 C22 H22B 110.2 . . ?
O8 C22 C23 107.4(4) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 C31 110.8(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C2 C7 H7A 120.4 . . ?
C2 C7 C6 119.2(5) . . ?
C6 C7 H7A 120.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
O7 C25 H25A 109.9 . . ?
O7 C25 H25B 109.9 . . ?
O7 C25 C24 109.1(5) . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
O1 C31 C30 111.3(4) . . ?
O1 C31 H31A 109.4 . . ?
O1 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N2 C23 C22 111.6(4) . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C34 O18 H18A 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6A 119.9 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
O6 C29 H29A 110.2 . . ?
O6 C29 H29B 110.2 . . ?
O6 C29 C28 107.4(5) . . ?
H29A C29 H29B 108.5 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
N1 C27 H27A 109.3 . . ?
N1 C27 H27B 109.3 . . ?
N1 C27 C26 111.5(5) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
N1 C28 H28A 109.6 . . ?
N1 C28 H28B 109.6 . . ?
C29 C28 N1 110.3(5) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
N2 C24 C25 111.9(5) . . ?
N2 C24 H24A 109.2 . . ?
N2 C24 H24B 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C26 H26A 108.7 . . ?
N2 C26 H26B 108.7 . . ?
C27 C26 N2 114.4(5) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
O17 C33 H33A 110.2 . . ?
O17 C33 H33B 110.2 . . ?
O17 C33 C32 107.3(6) . . ?
H33A C33 H33B 108.5 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O18 C34 H34A 107.3 . . ?
O18 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C35 C34 O18 120.1(13) . . ?
C35 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Dy2 O1 C31 C30 -146.6(3) . . . . ?
Dy2 O2 C15 Dy1 139.9(17) . . . . ?
Dy2 O2 C15 O3 148.7(15) . . . . ?
Dy2 O2 C15 C16 -30.2(19) . . . . ?
Dy2 O9 C8 O10 -5.5(5) . . . . ?
Dy2 O9 C8 C9 174.5(4) . . . . ?
Dy2 O4 C1 O5 16.5(8) . . . . ?
Dy2 O4 C1 C2 -165.2(3) . . . . ?
Dy2 O10 C8 O9 5.6(5) . . . . ?
Dy2 O10 C8 C9 -174.5(4) . . . . ?
Dy2 O16 N4 O14 -7.0(4) . . . . ?
Dy2 O16 N4 O15 173.6(4) . . . . ?
Dy2 O13 N3 O11 5.0(5) . . . . ?
Dy2 O13 N3 O12 -173.7(5) . . . . ?
Dy2 O14 N4 O16 7.1(4) . . . . ?
Dy2 O14 N4 O15 -173.5(4) . . . . ?
Dy2 O11 N3 O13 -4.9(5) . . . . ?
Dy2 O11 N3 O12 173.8(5) . . . . ?
Dy1 O1 C31 C30 29.0(6) . . . . ?
Dy1 O2 C15 O3 8.9(4) . . . . ?
Dy1 O2 C15 C16 -170.0(4) . . . . ?
Dy1 O8 C22 C23 -10.8(6) . . . . ?
Dy1 O5 C1 O4 8.1(8) . . . . ?
Dy1 O5 C1 C2 -170.3(3) . . . . ?
Dy1 O3 C15 O2 -9.6(5) . . . . ?
Dy1 O3 C15 C16 169.3(4) . . . . ?
Dy1 O7 C25 C24 45.7(6) . . . . ?
Dy1 O6 C29 C28 48.3(6) . . . . ?
Dy1 N1 C30 C31 47.2(5) . . . . ?
Dy1 N1 C27 C26 37.4(6) . . . . ?
Dy1 N1 C28 C29 37.2(6) . . . . ?
Dy1 N2 C23 C22 53.9(5) . . . . ?
Dy1 N2 C24 C25 35.5(6) . . . . ?
Dy1 N2 C26 C27 44.8(6) . . . . ?
O2 C15 C16 C17 2.3(7) . . . . ?
O2 C15 C16 C21 -175.8(5) . . . . ?
O8 C22 C23 N2 -31.4(6) . . . . ?
O5 C1 C2 C7 3.7(7) . . . . ?
O5 C1 C2 C3 -177.2(5) . . . . ?
O9 C8 C9 C10 11.9(7) . . . . ?
O9 C8 C9 C14 -170.5(5) . . . . ?
O4 C1 C2 C7 -174.8(5) . . . . ?
O4 C1 C2 C3 4.3(7) . . . . ?
O10 C8 C9 C10 -168.1(5) . . . . ?
O10 C8 C9 C14 9.6(7) . . . . ?
O3 C15 C16 C17 -176.6(5) . . . . ?
O3 C15 C16 C21 5.3(7) . . . . ?
O7 C25 C24 N2 -52.6(7) . . . . ?
O6 C29 C28 N1 -53.2(6) . . . . ?
N1 C30 C31 O1 -53.5(6) . . . . ?
N1 C27 C26 N2 -57.1(7) . . . . ?
C15 C16 C17 C18 -176.1(5) . . . . ?
C15 C16 C21 C20 175.9(5) . . . . ?
C8 C9 C10 C11 175.7(5) . . . . ?
C8 C9 C14 C13 -177.7(5) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C16 C21 C20 C19 0.7(10) . . . . ?
C9 C10 C11 C12 1.9(8) . . . . ?
C9 C14 C13 C12 2.0(8) . . . . ?
C1 C2 C7 C6 179.7(5) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C7 C6 C5 -0.5(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C10 C9 C14 C13 -0.1(8) . . . . ?
C30 N1 C27 C26 -79.7(6) . . . . ?
C30 N1 C28 C29 150.0(5) . . . . ?
C14 C9 C10 C11 -1.9(8) . . . . ?
C14 C13 C12 C11 -2.1(9) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C7 C6 C5 C4 0.0(10) . . . . ?
C17 C16 C21 C20 -2.2(9) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C21 C16 C17 C18 2.0(8) . . . . ?
C21 C20 C19 C18 1.1(10) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C23 N2 C24 C25 -84.2(6) . . . . ?
C23 N2 C26 C27 161.3(5) . . . . ?
C3 C2 C7 C6 0.5(8) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C27 N1 C30 C31 170.6(5) . . . . ?
C27 N1 C28 C29 -88.2(6) . . . . ?
C28 N1 C30 C31 -71.5(5) . . . . ?
C28 N1 C27 C26 161.6(5) . . . . ?
C24 N2 C23 C22 175.7(5) . . . . ?
C24 N2 C26 C27 -75.2(6) . . . . ?
C26 N2 C23 C22 -63.3(6) . . . . ?
C26 N2 C24 C25 154.1(5) . . . . ?


_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 5.423
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 2383323'
loop_
_audit_author_name
_audit_author_address
'Yue Yang'
;Nankai University
China
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 Gd2 N4 O16, 2(C2 H6 O)'
_chemical_formula_sum            'C35 H50 Gd2 N4 O18'
_chemical_formula_weight         1129.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3156(2)
_cell_length_b                   26.0237(4)
_cell_length_c                   16.4697(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.754(2)
_cell_angle_gamma                90
_cell_volume                     4255.21(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17999
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.5060
_cell_measurement_theta_min      3.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.218
_diffrn_reflns_theta_min         3.265
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  75.00   0.50    0.05    --   47.14-101.00 165.00   52
  2  ω     81.00 106.00   0.50    0.17    --  105.29-101.00 165.00   50
  3  ω     36.00  77.00   0.50    0.17    --  105.29-101.00 165.00   82
  4  ω     33.00  62.00   0.50    0.17    --  105.29 -61.00  60.00   58
  5  ω     80.00 105.00   0.50    0.17    --  105.29 -77.00 -30.00   50
  6  ω     39.00  65.00   0.50    0.17    --  105.29 -77.00 -30.00   52
  7  ω     38.00  70.00   0.50    0.17    --  105.29 -61.00 150.00   64
  8  ω    -25.00  46.00   0.50    0.05    --   47.14 -38.00   0.00  142
  9  ω     37.00  73.00   0.50    0.17    --  105.29 -61.00-150.00   72
 10  ω     34.00  71.00   0.50    0.17    --  105.29 -61.00-180.00   74
 11  ω    122.00 170.00   0.50    0.17    --  105.29  30.00 -90.00   96
 12  ω    110.00 136.00   0.50    0.17    --  105.29 101.00 -90.00   52
 13  ω     96.00 123.00   0.50    0.17    --  105.29  30.00-120.00   54
 14  ω     25.00 117.00   0.50    0.05    --   47.14  77.00  60.00  184
 15  ω    -10.00  25.00   0.50    0.05    --  -47.14  19.00-180.00   70
 16  ω   -102.00 -38.00   0.50    0.17    -- -104.50  77.00-120.00  128
 17  ω   -100.00 -38.00   0.50    0.17    -- -104.50  77.00  30.00  124
 18  ω    -62.00 -33.00   0.50    0.17    -- -104.50  61.00  30.00   58
 19  ω    -58.00 -32.00   0.50    0.17    -- -104.50  61.00  60.00   52
 20  ω    -68.00 -32.00   0.50    0.17    -- -104.50  61.00  90.00   72
 21  ω    -67.00 -36.00   0.50    0.17    -- -104.50  61.00 120.00   62
 22  ω   -163.00 -96.00   0.50    0.17    -- -104.50 -45.00 150.00  134
 23  ω   -138.00-113.00   0.50    0.17    -- -104.50-101.00 165.00   50
 24  ω   -158.00-102.00   0.50    0.17    -- -104.50 -45.00   0.00  112
 25  ω    -97.00 -35.00   0.50    0.17    -- -104.50 101.00 -90.00  124
 26  ω    -78.00  12.00   0.50    0.05    --  -47.14 101.00 -90.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278462000
_diffrn_orient_matrix_UB_12      -0.0448496000
_diffrn_orient_matrix_UB_13      -0.0634491000
_diffrn_orient_matrix_UB_21      0.0973913000
_diffrn_orient_matrix_UB_22      -0.0343539000
_diffrn_orient_matrix_UB_23      0.0651231000
_diffrn_orient_matrix_UB_31      -0.1175544000
_diffrn_orient_matrix_UB_32      -0.0177783000
_diffrn_orient_matrix_UB_33      0.0341884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7659
_reflns_number_total             8630
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.000083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.088
_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)+(0.0377P)²+17.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1032
_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, All O(H) groups
2. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 O7-H7
 0.87 with sigma of 0.01
 C22-H8
 1.910927 with sigma of 0.02
 C25-H6
 1.907068 with sigma of 0.02
 Gd1-H8
 3.024874 with sigma of 0.02
 C29-H7
 1.901184 with sigma of 0.02
 Gd1-H6
 3.076647 with sigma of 0.02
 Gd1-H7
 3.087238 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C23(H23A,H23B), C22(H22A,H22B), C31(H31A,H31B), C25(H25A,
 H25B), C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B), C24(H24A,H24B),
 C26(H26A,H26B), C32(H32A,H32B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7A), C10(H10), C14(H14), C17(H17), C13(H13), C21(H21), C3(H3), C20(H20),
 C18(H18), C12(H12), C6(H6A), C19(H19), C5(H5), C11(H11), C4(H4)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
3.d Idealised tetrahedral OH refined as rotating group:
 O17(H17A), O18(H18A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Gd2 Gd 0.23209(3) 0.37126(2) 0.35044(2) 0.01786(9) Uani 1 1 d . . . . .
Gd1 Gd 0.59727(3) 0.32909(2) 0.41231(2) 0.01851(9) Uani 1 1 d D . . . .
O2 O 0.3534(3) 0.29428(13) 0.3507(2) 0.0204(7) Uani 1 1 d . . . . .
O1 O 0.4469(3) 0.38954(13) 0.4286(2) 0.0204(7) Uani 1 1 d . . . . .
O5 O 0.5280(4) 0.34302(15) 0.2666(2) 0.0270(8) Uani 1 1 d . . . . .
O8 O 0.4986(4) 0.29618(14) 0.5221(2) 0.0238(8) Uani 1 1 d D . . . .
H8 H 0.4133(19) 0.3007(18) 0.519(3) 0.036 Uiso 1 1 d D U . . .
O3 O 0.5245(4) 0.24066(13) 0.3725(2) 0.0237(8) Uani 1 1 d . . . . .
O4 O 0.3268(4) 0.38229(14) 0.2377(2) 0.0269(8) Uani 1 1 d . . . . .
O13 O 0.0009(4) 0.33028(14) 0.3289(2) 0.0257(8) Uani 1 1 d . . . . .
O10 O 0.1711(4) 0.40344(14) 0.4755(2) 0.0267(8) Uani 1 1 d . . . . .
O9 O 0.2382(4) 0.32261(14) 0.4804(2) 0.0241(8) Uani 1 1 d . . . . .
O6 O 0.7954(4) 0.28967(15) 0.3856(3) 0.0278(8) Uani 1 1 d D . . . .
H6 H 0.852(3) 0.3020(15) 0.360(3) 0.042 Uiso 1 1 d D U . . .
O7 O 0.7368(4) 0.39395(16) 0.3677(3) 0.0313(9) Uani 1 1 d D . . . .
H7 H 0.720(4) 0.4112(18) 0.3204(15) 0.047 Uiso 1 1 d D U . . .
O11 O 0.0777(4) 0.33096(15) 0.2196(3) 0.0285(8) Uani 1 1 d . . . . .
O16 O 0.2478(4) 0.46740(15) 0.3431(3) 0.0321(9) Uani 1 1 d . . . . .
O15 O 0.0583(4) 0.43429(15) 0.2772(3) 0.0345(9) Uani 1 1 d . . . . .
O12 O -0.1289(4) 0.30664(18) 0.2065(3) 0.0394(10) Uani 1 1 d . . . . .
N3 N -0.0207(4) 0.32217(18) 0.2493(3) 0.0260(10) Uani 1 1 d . . . . .
N2 N 0.7180(5) 0.39535(19) 0.5308(3) 0.0297(10) Uani 1 1 d . . . . .
N1 N 0.7578(5) 0.28243(19) 0.5474(3) 0.0286(10) Uani 1 1 d . . . . .
C15 C 0.4004(5) 0.24856(19) 0.3545(3) 0.0205(10) Uani 1 1 d . . . . .
C8 C 0.2027(5) 0.3618(2) 0.5160(3) 0.0209(10) Uani 1 1 d . . . . .
O14 O 0.0930(6) 0.51608(18) 0.2660(4) 0.0610(15) Uani 1 1 d . . . . .
N4 N 0.1324(5) 0.47375(19) 0.2952(3) 0.0350(11) Uani 1 1 d . . . . .
C9 C 0.1991(5) 0.3576(2) 0.6067(3) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.4326(6) 0.3741(2) 0.1284(3) 0.0253(11) Uani 1 1 d . . . . .
C16 C 0.3025(5) 0.20478(19) 0.3377(3) 0.0215(10) Uani 1 1 d . . . . .
O17 O 0.6981(6) 0.4620(2) 0.2424(4) 0.0623(15) Uani 1 1 d . . . . .
H17A H 0.739299 0.460863 0.204909 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6042(5) 0.4153(2) 0.5617(3) 0.0268(11) Uani 1 1 d . . . . .
H30A H 0.634427 0.445730 0.597982 0.032 Uiso 1 1 calc R U . . .
H30B H 0.575299 0.388619 0.595888 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6819(6) 0.2377(2) 0.5661(3) 0.0282(12) Uani 1 1 d . . . . .
H23A H 0.735158 0.220976 0.618586 0.034 Uiso 1 1 calc R U . . .
H23B H 0.669483 0.212407 0.519724 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5439(6) 0.2527(2) 0.5765(4) 0.0285(12) Uani 1 1 d D . . . .
H22A H 0.479797 0.223806 0.560269 0.034 Uiso 1 1 calc R U . . .
H22B H 0.551318 0.262010 0.635917 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5448(6) 0.3599(2) 0.1026(4) 0.0305(12) Uani 1 1 d . . . . .
H7A H 0.619639 0.344351 0.141537 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4283(6) 0.3658(2) 0.2178(3) 0.0247(11) Uani 1 1 d . . . . .
C10 C 0.2087(5) 0.3096(2) 0.6446(4) 0.0302(12) Uani 1 1 d . . . . .
H10 H 0.224035 0.279832 0.615009 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1797(6) 0.4016(3) 0.6509(4) 0.0317(12) Uani 1 1 d . . . . .
H14 H 0.172398 0.434461 0.624805 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3490(7) 0.1549(2) 0.3353(4) 0.0348(14) Uani 1 1 d . . . . .
H17 H 0.442931 0.148122 0.348011 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1712(6) 0.3968(3) 0.7321(4) 0.0382(15) Uani 1 1 d . . . . .
H13 H 0.161086 0.426625 0.763058 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4863(6) 0.4300(2) 0.4874(4) 0.0269(11) Uani 1 1 d . . . . .
H31A H 0.408846 0.440024 0.508620 0.032 Uiso 1 1 calc R U . . .
H31B H 0.511805 0.460233 0.458523 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8633(6) 0.2495(2) 0.4405(4) 0.0334(13) Uani 1 1 d D . . . .
H25A H 0.951079 0.242123 0.429447 0.040 Uiso 1 1 calc R U . . .
H25B H 0.808434 0.217732 0.429971 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1664(6) 0.2136(2) 0.3233(4) 0.0308(12) Uani 1 1 d . . . . .
H21 H 0.134904 0.247505 0.327335 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3234(7) 0.3969(2) 0.0703(4) 0.0363(14) Uani 1 1 d . . . . .
H3 H 0.246055 0.406654 0.087393 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0743(7) 0.1732(3) 0.3028(5) 0.0403(15) Uani 1 1 d . . . . .
H20 H -0.019446 0.179576 0.292775 0.048 Uiso 1 1 calc R U . . .
O18 O -0.1557(7) 0.4888(3) 0.1335(4) 0.081(2) Uani 1 1 d . . . . .
H18A H -0.078917 0.486525 0.167689 0.122 Uiso 1 1 calc R U . . .
C29 C 0.8402(6) 0.4206(3) 0.4282(4) 0.0391(15) Uani 1 1 d D . . . .
H29A H 0.873865 0.449787 0.401119 0.047 Uiso 1 1 calc R U . . .
H29B H 0.916427 0.397215 0.452649 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7802(7) 0.4397(2) 0.4956(4) 0.0386(14) Uani 1 1 d . . . . .
H28A H 0.710503 0.465870 0.471837 0.046 Uiso 1 1 calc R U . . .
H28B H 0.851009 0.456020 0.541232 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8232(6) 0.3720(2) 0.5989(4) 0.0342(13) Uani 1 1 d . . . . .
H27A H 0.839149 0.393960 0.649705 0.041 Uiso 1 1 calc R U . . .
H27B H 0.908046 0.370566 0.581785 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2565(8) 0.1148(2) 0.3141(5) 0.0453(18) Uani 1 1 d . . . . .
H18 H 0.287398 0.080589 0.311290 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1773(6) 0.3488(3) 0.7697(4) 0.0413(16) Uani 1 1 d . . . . .
H12 H 0.168913 0.345780 0.825545 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5477(7) 0.3685(3) 0.0192(4) 0.0389(15) Uani 1 1 d . . . . .
H6A H 0.624189 0.358631 0.001299 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1204(8) 0.1243(3) 0.2972(5) 0.0441(17) Uani 1 1 d . . . . .
H19 H 0.058018 0.096826 0.281524 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8849(6) 0.2661(3) 0.5303(4) 0.0339(13) Uani 1 1 d . . . . .
H24A H 0.924285 0.237350 0.568279 0.041 Uiso 1 1 calc R U . . .
H24B H 0.949756 0.295028 0.542431 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7880(6) 0.3188(3) 0.6208(4) 0.0352(14) Uani 1 1 d . . . . .
H26A H 0.708501 0.320754 0.643438 0.042 Uiso 1 1 calc R U . . .
H26B H 0.863981 0.304935 0.665936 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4387(8) 0.3914(3) -0.0370(4) 0.0475(17) Uani 1 1 d . . . . .
H5 H 0.440948 0.397566 -0.093446 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1958(6) 0.3053(3) 0.7256(4) 0.0357(14) Uani 1 1 d . . . . .
H11 H 0.199556 0.272466 0.751254 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3270(8) 0.4055(3) -0.0118(4) 0.0465(17) Uani 1 1 d . . . . .
H4 H 0.252335 0.421003 -0.050923 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5788(8) 0.4920(3) 0.2131(5) 0.0513(18) Uani 1 1 d . . . . .
H32A H 0.516980 0.475413 0.163384 0.062 Uiso 1 1 calc R U . . .
H32B H 0.601584 0.526685 0.196428 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5134(9) 0.4959(3) 0.2828(7) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.423997 0.511470 0.261559 0.101 Uiso 1 1 calc R U . . .
H33B H 0.568662 0.517400 0.327983 0.101 Uiso 1 1 calc R U . . .
H33C H 0.504260 0.461553 0.304871 0.101 Uiso 1 1 calc R U . . .
C35 C -0.1564(14) 0.4617(6) 0.0566(9) 0.110(5) Uani 1 1 d . . . . .
H35A H -0.251279 0.453532 0.027211 0.132 Uiso 1 1 calc R U . . .
H35B H -0.123877 0.485856 0.020007 0.132 Uiso 1 1 calc R U . . .
C34 C -0.085(2) 0.4184(8) 0.0614(12) 0.183(10) Uani 1 1 d . . . . .
H34A H 0.010934 0.426511 0.077963 0.274 Uiso 1 1 calc R U . . .
H34B H -0.108992 0.401376 0.006207 0.274 Uiso 1 1 calc R U . . .
H34C H -0.106218 0.395521 0.103391 0.274 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 O2 2.361(3) . ?
Gd2 O1 2.290(3) . ?
Gd2 O4 2.340(4) . ?
Gd2 O13 2.547(4) . ?
Gd2 O10 2.459(4) . ?
Gd2 O9 2.472(4) . ?
Gd2 O11 2.534(4) . ?
Gd2 O16 2.512(4) . ?
Gd2 O15 2.487(4) . ?
Gd2 N3 2.974(5) . ?
Gd2 C8 2.835(5) . ?
Gd2 N4 2.914(5) . ?
Gd1 O2 2.606(3) . ?
Gd1 O1 2.276(3) . ?
Gd1 O5 2.339(4) . ?
Gd1 O8 2.458(4) . ?
Gd1 O3 2.454(4) . ?
Gd1 O6 2.431(4) . ?
Gd1 O7 2.457(4) . ?
Gd1 N2 2.648(5) . ?
Gd1 N1 2.678(5) . ?
Gd1 C15 2.893(5) . ?
O2 C15 1.280(6) . ?
O1 C31 1.414(6) . ?
O5 C1 1.268(7) . ?
O8 H8 0.875(10) . ?
O8 C22 1.440(6) . ?
O3 C15 1.250(6) . ?
O4 C1 1.254(7) . ?
O13 N3 1.286(6) . ?
O10 C8 1.268(6) . ?
O9 C8 1.278(6) . ?
O6 H6 0.872(9) . ?
O6 C25 1.435(7) . ?
O7 H7 0.874(9) . ?
O7 C29 1.426(7) . ?
O11 N3 1.261(6) . ?
O16 N4 1.247(6) . ?
O15 N4 1.266(6) . ?
O12 N3 1.216(6) . ?
N2 C30 1.494(7) . ?
N2 C28 1.511(8) . ?
N2 C27 1.465(8) . ?
N1 C23 1.481(8) . ?
N1 C24 1.476(7) . ?
N1 C26 1.500(8) . ?
C15 C16 1.498(7) . ?
C8 C9 1.509(7) . ?
O14 N4 1.227(7) . ?
C9 C10 1.389(8) . ?
C9 C14 1.400(8) . ?
C2 C7 1.387(8) . ?
C2 C1 1.501(7) . ?
C2 C3 1.397(8) . ?
C16 C17 1.389(8) . ?
C16 C21 1.378(8) . ?
O17 H17A 0.8400 . ?
O17 C32 1.426(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.530(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C7 H7A 0.9500 . ?
C7 C6 1.400(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.498(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.370(10) . ?
O18 H18A 0.8400 . ?
O18 C35 1.447(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.495(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.499(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(10) . ?
C6 H6A 0.9500 . ?
C6 C5 1.383(10) . ?
C19 H19 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.375(11) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.484(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.33(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd2 O13 96.93(12) . . ?
O2 Gd2 O10 122.91(12) . . ?
O2 Gd2 O9 71.03(12) . . ?
O2 Gd2 O11 82.01(12) . . ?
O2 Gd2 O16 143.50(12) . . ?
O2 Gd2 O15 150.74(13) . . ?
O2 Gd2 N3 91.16(12) . . ?
O2 Gd2 C8 96.86(14) . . ?
O2 Gd2 N4 156.79(14) . . ?
O1 Gd2 O2 75.15(12) . . ?
O1 Gd2 O4 82.65(13) . . ?
O1 Gd2 O13 153.05(13) . . ?
O1 Gd2 O10 83.49(12) . . ?
O1 Gd2 O9 79.99(12) . . ?
O1 Gd2 O11 148.57(12) . . ?
O1 Gd2 O16 75.82(12) . . ?
O1 Gd2 O15 126.56(12) . . ?
O1 Gd2 N3 166.24(12) . . ?
O1 Gd2 C8 79.47(13) . . ?
O1 Gd2 N4 101.00(13) . . ?
O4 Gd2 O2 76.73(12) . . ?
O4 Gd2 O13 121.18(13) . . ?
O4 Gd2 O10 151.70(13) . . ?
O4 Gd2 O9 146.32(12) . . ?
O4 Gd2 O11 71.16(13) . . ?
O4 Gd2 O16 78.06(13) . . ?
O4 Gd2 O15 86.30(14) . . ?
O4 Gd2 N3 95.71(13) . . ?
O4 Gd2 C8 162.03(14) . . ?
O4 Gd2 N4 80.09(14) . . ?
O13 Gd2 N3 25.47(12) . . ?
O13 Gd2 C8 75.94(13) . . ?
O13 Gd2 N4 95.86(13) . . ?
O10 Gd2 O13 79.44(12) . . ?
O10 Gd2 O9 53.23(12) . . ?
O10 Gd2 O11 127.53(12) . . ?
O10 Gd2 O16 74.67(13) . . ?
O10 Gd2 O15 82.36(13) . . ?
O10 Gd2 N3 103.36(13) . . ?
O10 Gd2 C8 26.51(14) . . ?
O10 Gd2 N4 78.51(14) . . ?
O9 Gd2 O13 73.09(12) . . ?
O9 Gd2 O11 112.76(13) . . ?
O9 Gd2 O16 124.39(13) . . ?
O9 Gd2 O15 127.09(13) . . ?
O9 Gd2 N3 94.44(13) . . ?
O9 Gd2 C8 26.77(14) . . ?
O9 Gd2 N4 131.51(14) . . ?
O11 Gd2 O13 50.18(12) . . ?
O11 Gd2 N3 24.85(12) . . ?
O11 Gd2 C8 125.13(13) . . ?
O11 Gd2 N4 91.51(14) . . ?
O16 Gd2 O13 118.71(13) . . ?
O16 Gd2 O11 113.90(13) . . ?
O16 Gd2 N3 117.32(13) . . ?
O16 Gd2 C8 99.10(15) . . ?
O16 Gd2 N4 25.21(14) . . ?
O15 Gd2 O13 71.60(13) . . ?
O15 Gd2 O11 69.91(13) . . ?
O15 Gd2 O16 50.74(13) . . ?
O15 Gd2 N3 66.73(13) . . ?
O15 Gd2 C8 105.81(15) . . ?
O15 Gd2 N4 25.59(14) . . ?
C8 Gd2 N3 101.24(14) . . ?
C8 Gd2 N4 105.00(16) . . ?
N4 Gd2 N3 92.12(14) . . ?
O2 Gd1 Gd2 37.96(8) . . ?
O2 Gd1 N2 136.41(12) . . ?
O2 Gd1 N1 118.67(13) . . ?
O2 Gd1 C15 26.26(13) . . ?
O1 Gd1 Gd2 34.07(9) . . ?
O1 Gd1 O2 70.69(11) . . ?
O1 Gd1 O5 89.20(13) . . ?
O1 Gd1 O8 73.87(12) . . ?
O1 Gd1 O3 120.72(12) . . ?
O1 Gd1 O6 161.16(13) . . ?
O1 Gd1 O7 91.94(13) . . ?
O1 Gd1 N2 70.26(13) . . ?
O1 Gd1 N1 120.18(14) . . ?
O1 Gd1 C15 95.72(13) . . ?
O5 Gd1 Gd2 71.02(9) . . ?
O5 Gd1 O2 70.18(12) . . ?
O5 Gd1 O8 137.47(13) . . ?
O5 Gd1 O3 83.42(13) . . ?
O5 Gd1 O6 85.27(13) . . ?
O5 Gd1 O7 68.10(13) . . ?
O5 Gd1 N2 127.35(15) . . ?
O5 Gd1 N1 150.56(14) . . ?
O5 Gd1 C15 77.47(14) . . ?
O8 Gd1 Gd2 73.65(8) . . ?
O8 Gd1 O2 67.44(11) . . ?
O8 Gd1 N2 83.72(14) . . ?
O8 Gd1 N1 61.09(13) . . ?
O8 Gd1 C15 66.17(13) . . ?
O3 Gd1 Gd2 89.43(8) . . ?
O3 Gd1 O2 51.48(11) . . ?
O3 Gd1 O8 73.25(12) . . ?
O3 Gd1 O7 136.57(13) . . ?
O3 Gd1 N2 148.87(14) . . ?
O3 Gd1 N1 82.65(14) . . ?
O3 Gd1 C15 25.36(13) . . ?
O6 Gd1 Gd2 153.77(10) . . ?
O6 Gd1 O2 123.58(12) . . ?
O6 Gd1 O8 121.50(12) . . ?
O6 Gd1 O3 76.54(12) . . ?
O6 Gd1 O7 69.29(13) . . ?
O6 Gd1 N2 99.07(14) . . ?
O6 Gd1 N1 66.32(14) . . ?
O6 Gd1 C15 100.61(13) . . ?
O7 Gd1 Gd2 109.94(10) . . ?
O7 Gd1 O2 134.78(12) . . ?
O7 Gd1 O8 148.53(13) . . ?
O7 Gd1 N2 64.94(15) . . ?
O7 Gd1 N1 106.25(14) . . ?
O7 Gd1 C15 144.59(13) . . ?
N2 Gd1 Gd2 104.13(10) . . ?
N2 Gd1 N1 67.77(15) . . ?
N2 Gd1 C15 149.52(14) . . ?
N1 Gd1 Gd2 134.47(10) . . ?
N1 Gd1 C15 99.54(15) . . ?
C15 Gd1 Gd2 64.12(10) . . ?
Gd2 O2 Gd1 99.27(12) . . ?
C15 O2 Gd2 169.2(3) . . ?
C15 O2 Gd1 89.5(3) . . ?
Gd1 O1 Gd2 112.11(14) . . ?
C31 O1 Gd2 126.5(3) . . ?
C31 O1 Gd1 121.2(3) . . ?
C1 O5 Gd1 133.8(3) . . ?
Gd1 O8 H8 121.1(16) . . ?
C22 O8 Gd1 127.0(3) . . ?
C22 O8 H8 107.3(15) . . ?
C15 O3 Gd1 97.4(3) . . ?
C1 O4 Gd2 136.3(4) . . ?
N3 O13 Gd2 96.2(3) . . ?
C8 O10 Gd2 93.5(3) . . ?
C8 O9 Gd2 92.6(3) . . ?
Gd1 O6 H6 129.6(17) . . ?
C25 O6 Gd1 119.0(3) . . ?
C25 O6 H6 107.6(16) . . ?
Gd1 O7 H7 128.8(17) . . ?
C29 O7 Gd1 120.9(3) . . ?
C29 O7 H7 107.7(16) . . ?
N3 O11 Gd2 97.5(3) . . ?
N4 O16 Gd2 95.7(3) . . ?
N4 O15 Gd2 96.4(3) . . ?
O13 N3 Gd2 58.4(2) . . ?
O11 N3 Gd2 57.6(3) . . ?
O11 N3 O13 115.5(4) . . ?
O12 N3 Gd2 174.0(4) . . ?
O12 N3 O13 121.5(5) . . ?
O12 N3 O11 123.0(5) . . ?
C30 N2 Gd1 102.8(3) . . ?
C30 N2 C28 108.6(5) . . ?
C28 N2 Gd1 112.2(4) . . ?
C27 N2 Gd1 113.3(3) . . ?
C27 N2 C30 111.8(5) . . ?
C27 N2 C28 107.9(5) . . ?
C23 N1 Gd1 106.6(3) . . ?
C23 N1 C26 109.6(4) . . ?
C24 N1 Gd1 110.6(3) . . ?
C24 N1 C23 111.2(5) . . ?
C24 N1 C26 109.5(5) . . ?
C26 N1 Gd1 109.3(3) . . ?
O2 C15 Gd1 64.3(3) . . ?
O2 C15 C16 118.1(4) . . ?
O3 C15 Gd1 57.3(3) . . ?
O3 C15 O2 121.0(5) . . ?
O3 C15 C16 121.0(5) . . ?
C16 C15 Gd1 171.7(3) . . ?
O10 C8 Gd2 60.0(3) . . ?
O10 C8 O9 120.4(4) . . ?
O10 C8 C9 120.7(5) . . ?
O9 C8 Gd2 60.6(2) . . ?
O9 C8 C9 118.9(5) . . ?
C9 C8 Gd2 175.3(3) . . ?
O16 N4 Gd2 59.1(3) . . ?
O16 N4 O15 116.9(5) . . ?
O15 N4 Gd2 58.0(3) . . ?
O14 N4 Gd2 174.8(5) . . ?
O14 N4 O16 121.7(5) . . ?
O14 N4 O15 121.4(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 C14 120.4(5) . . ?
C14 C9 C8 120.1(5) . . ?
C7 C2 C1 120.8(5) . . ?
C7 C2 C3 119.2(5) . . ?
C3 C2 C1 120.0(5) . . ?
C17 C16 C15 119.7(5) . . ?
C21 C16 C15 120.7(5) . . ?
C21 C16 C17 119.6(5) . . ?
C32 O17 H17A 109.5 . . ?
N2 C30 H30A 109.6 . . ?
N2 C30 H30B 109.6 . . ?
N2 C30 C31 110.1(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N1 C23 H23A 109.1 . . ?
N1 C23 H23B 109.1 . . ?
N1 C23 C22 112.5(4) . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
O8 C22 C23 106.6(4) . . ?
O8 C22 H22A 110.4 . . ?
O8 C22 H22B 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C2 C7 H7A 120.0 . . ?
C2 C7 C6 120.0(6) . . ?
C6 C7 H7A 120.0 . . ?
O5 C1 C2 117.0(5) . . ?
O4 C1 O5 125.9(5) . . ?
O4 C1 C2 117.1(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.2(6) . . ?
C13 C14 H14 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
O1 C31 C30 112.4(4) . . ?
O1 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
O6 C25 H25A 109.9 . . ?
O6 C25 H25B 109.9 . . ?
O6 C25 C24 109.1(5) . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.8(6) . . ?
C20 C21 H21 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C35 O18 H18A 109.5 . . ?
O7 C29 H29A 110.2 . . ?
O7 C29 H29B 110.2 . . ?
O7 C29 C28 107.4(5) . . ?
H29A C29 H29B 108.5 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
N2 C28 H28A 109.8 . . ?
N2 C28 H28B 109.8 . . ?
C29 C28 N2 109.6(5) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N2 C27 H27A 109.0 . . ?
N2 C27 H27B 109.0 . . ?
N2 C27 C26 113.0(5) . . ?
H27A C27 H27B 107.8 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6A 120.1 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N1 C24 C25 111.7(5) . . ?
N1 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N1 C26 H26A 108.9 . . ?
N1 C26 H26B 108.9 . . ?
C27 C26 N1 113.5(5) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
O17 C32 H32A 110.1 . . ?
O17 C32 H32B 110.1 . . ?
O17 C32 C33 107.9(7) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O18 C35 H35A 107.5 . . ?
O18 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
C34 C35 O18 119.1(15) . . ?
C34 C35 H35A 107.5 . . ?
C34 C35 H35B 107.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Gd2 O2 C15 Gd1 -144.5(18) . . . . ?
Gd2 O2 C15 O3 -152.7(15) . . . . ?
Gd2 O2 C15 C16 27(2) . . . . ?
Gd2 O1 C31 C30 145.6(4) . . . . ?
Gd2 O4 C1 O5 -14.3(9) . . . . ?
Gd2 O4 C1 C2 166.3(3) . . . . ?
Gd2 O13 N3 O11 7.7(5) . . . . ?
Gd2 O13 N3 O12 -172.9(5) . . . . ?
Gd2 O10 C8 O9 -5.3(5) . . . . ?
Gd2 O10 C8 C9 174.7(4) . . . . ?
Gd2 O9 C8 O10 5.2(5) . . . . ?
Gd2 O9 C8 C9 -174.7(4) . . . . ?
Gd2 O11 N3 O13 -7.7(5) . . . . ?
Gd2 O11 N3 O12 172.8(5) . . . . ?
Gd2 O16 N4 O15 5.0(5) . . . . ?
Gd2 O16 N4 O14 -174.0(6) . . . . ?
Gd2 O15 N4 O16 -5.1(6) . . . . ?
Gd2 O15 N4 O14 173.9(6) . . . . ?
Gd1 O2 C15 O3 -8.1(5) . . . . ?
Gd1 O2 C15 C16 171.1(4) . . . . ?
Gd1 O1 C31 C30 -28.1(6) . . . . ?
Gd1 O5 C1 O4 -9.8(8) . . . . ?
Gd1 O5 C1 C2 169.6(3) . . . . ?
Gd1 O8 C22 C23 11.6(6) . . . . ?
Gd1 O3 C15 O2 8.7(5) . . . . ?
Gd1 O3 C15 C16 -170.5(4) . . . . ?
Gd1 O6 C25 C24 -48.1(6) . . . . ?
Gd1 O7 C29 C28 -48.7(6) . . . . ?
Gd1 N2 C30 C31 -47.5(5) . . . . ?
Gd1 N2 C28 C29 -38.3(6) . . . . ?
Gd1 N2 C27 C26 -37.1(6) . . . . ?
Gd1 N1 C23 C22 -54.3(5) . . . . ?
Gd1 N1 C24 C25 -35.0(6) . . . . ?
Gd1 N1 C26 C27 -44.7(6) . . . . ?
O2 C15 C16 C17 175.5(5) . . . . ?
O2 C15 C16 C21 -3.5(7) . . . . ?
O3 C15 C16 C17 -5.3(8) . . . . ?
O3 C15 C16 C21 175.7(5) . . . . ?
O10 C8 C9 C10 167.8(5) . . . . ?
O10 C8 C9 C14 -9.2(7) . . . . ?
O9 C8 C9 C10 -12.3(7) . . . . ?
O9 C8 C9 C14 170.8(5) . . . . ?
O6 C25 C24 N1 53.9(7) . . . . ?
O7 C29 C28 N2 54.8(7) . . . . ?
N2 C30 C31 O1 53.5(6) . . . . ?
N2 C27 C26 N1 57.0(7) . . . . ?
N1 C23 C22 O8 31.5(6) . . . . ?
C15 C16 C17 C18 -175.8(6) . . . . ?
C15 C16 C21 C20 176.3(6) . . . . ?
C8 C9 C10 C11 -175.4(5) . . . . ?
C8 C9 C14 C13 177.4(5) . . . . ?
C9 C10 C11 C12 -1.9(9) . . . . ?
C9 C14 C13 C12 -2.1(9) . . . . ?
C2 C7 C6 C5 0.3(9) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C16 C17 C18 C19 -1.2(10) . . . . ?
C16 C21 C20 C19 0.2(10) . . . . ?
C30 N2 C28 C29 -151.3(5) . . . . ?
C30 N2 C27 C26 78.5(6) . . . . ?
C23 N1 C24 C25 83.3(6) . . . . ?
C23 N1 C26 C27 -161.2(5) . . . . ?
C7 C2 C1 O5 -3.4(8) . . . . ?
C7 C2 C1 O4 176.0(5) . . . . ?
C7 C2 C3 C4 -0.3(9) . . . . ?
C7 C6 C5 C4 -0.6(11) . . . . ?
C1 C2 C7 C6 -179.3(5) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
C14 C9 C10 C11 1.5(8) . . . . ?
C14 C13 C12 C11 1.7(9) . . . . ?
C17 C16 C21 C20 -2.8(9) . . . . ?
C17 C18 C19 C20 -1.4(11) . . . . ?
C13 C12 C11 C10 0.3(9) . . . . ?
C21 C16 C17 C18 3.3(9) . . . . ?
C21 C20 C19 C18 2.0(11) . . . . ?
C3 C2 C7 C6 0.1(9) . . . . ?
C3 C2 C1 O5 177.2(5) . . . . ?
C3 C2 C1 O4 -3.4(8) . . . . ?
C28 N2 C30 C31 71.6(6) . . . . ?
C28 N2 C27 C26 -162.1(5) . . . . ?
C27 N2 C30 C31 -169.4(5) . . . . ?
C27 N2 C28 C29 87.3(6) . . . . ?
C6 C5 C4 C3 0.4(12) . . . . ?
C24 N1 C23 C22 -174.9(5) . . . . ?
C24 N1 C26 C27 76.6(6) . . . . ?
C26 N1 C23 C22 63.8(6) . . . . ?
C26 N1 C24 C25 -155.5(5) . . . . ?


_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 1.927
_oxdiff_exptl_absorpt_empirical_full_min 0.703
