# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_skrint004
_database_code_depnum_ccdc_archive 'CCDC 2010809'
loop_
_audit_author_name
_audit_author_address
'Asato Mizuno'
;Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SKRINT004
_chemical_formula_moiety         'C40 H36 Dy O8, C5 H12 N'
_chemical_formula_sum            'C45 H48 Dy N O8'
_chemical_formula_weight         893.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C H N O'
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/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                   11.67800(10)
_cell_length_b                   19.6010(2)
_cell_length_c                   18.4713(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.3620(10)
_cell_angle_gamma                90
_cell_volume                     4056.85(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.2700
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  90.00   1.00  150.60    --    0.00 180.00 168.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0574779000
_diffrn_orient_matrix_UB_12      0.0001698000
_diffrn_orient_matrix_UB_13      -0.0058518000
_diffrn_orient_matrix_UB_21      0.0215819000
_diffrn_orient_matrix_UB_22      -0.0213033000
_diffrn_orient_matrix_UB_23      0.0319927000
_diffrn_orient_matrix_UB_31      -0.0153687000
_diffrn_orient_matrix_UB_32      -0.0292479000
_diffrn_orient_matrix_UB_33      -0.0233310000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8330
_reflns_number_total             8939
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+2.5486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1D,H1E), C44(H44A,H44B), C45(H45A,H45B), C43(H43A,H43B), C42(H42A,H42B),
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C33(H33), C6(H6), C13(H13), C36(H36), C23(H23), C3(H3), C37(H37),
 C20(H20), C26(H26), C16(H16), C30(H30), C10(H10), C19(H19), C39(H39), C38(H38),
  C27(H27), C18(H18), C17(H17), C7(H7), C28(H28), C29(H29), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.70292(2) 0.63573(2) 0.71831(2) 0.01659(4) Uani 1 1 d . . . . .
O8 O 0.70341(13) 0.70947(7) 0.81860(7) 0.0217(3) Uani 1 1 d . . . . .
O6 O 0.82503(12) 0.72783(7) 0.70382(8) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.56375(12) 0.72253(7) 0.66401(7) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.64467(14) 0.52623(7) 0.67498(8) 0.0284(3) Uani 1 1 d . . . . .
O2 O 0.69255(13) 0.63472(6) 0.58675(8) 0.0206(3) Uani 1 1 d . . . . .
O5 O 0.88680(13) 0.58960(7) 0.71346(8) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.51716(13) 0.61012(7) 0.74417(9) 0.0271(3) Uani 1 1 d . . . . .
O7 O 0.77219(13) 0.57435(7) 0.83075(8) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.61395(15) 0.76643(8) 0.53644(9) 0.0204(3) Uani 1 1 d . . . . .
H1D H 0.600551 0.763683 0.586946 0.031 Uiso 1 1 calc R U . . .
H1E H 0.676558 0.732905 0.534757 0.031 Uiso 1 1 calc R U . . .
C34 C 0.70433(16) 0.70238(10) 0.88688(11) 0.0183(4) Uani 1 1 d . . . . .
C32 C 0.76712(18) 0.58160(10) 0.89773(11) 0.0225(4) Uani 1 1 d . . . . .
C22 C 0.96595(17) 0.60947(11) 0.68434(11) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.64966(19) 0.49161(10) 0.61883(12) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.43321(19) 0.64673(11) 0.75130(12) 0.0242(4) Uani 1 1 d . . . . .
C40 C 0.6212(2) 0.81935(11) 0.88196(12) 0.0286(4) Uani 1 1 d . . . . .
H40 H 0.594891 0.814367 0.828668 0.043 Uiso 1 1 calc R U . . .
C35 C 0.67964(17) 0.76569(10) 0.92609(11) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.69706(17) 0.58527(10) 0.54199(11) 0.0203(4) Uani 1 1 d . . . . .
C33 C 0.7298(2) 0.64089(10) 0.92696(12) 0.0241(4) Uani 1 1 d . . . . .
H33 H 0.721266 0.639311 0.976584 0.036 Uiso 1 1 calc R U . . .
C24 C 0.91614(17) 0.73237(10) 0.67893(10) 0.0207(4) Uani 1 1 d . . . . .
C6 C 0.80416(19) 0.65927(12) 0.47276(12) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.834441 0.684116 0.518308 0.041 Uiso 1 1 calc R U . . .
C13 C 0.41148(18) 0.71488(10) 0.72552(12) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.346017 0.738270 0.735118 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5157(2) 0.75445(12) 0.39908(12) 0.0328(5) Uani 1 1 d . . . . .
H44A H 0.438143 0.745442 0.361407 0.049 Uiso 1 1 calc R U . . .
H44B H 0.573457 0.719796 0.392309 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7183(2) 0.77464(11) 1.00409(11) 0.0271(4) Uani 1 1 d . . . . .
H36 H 0.758335 0.738454 1.035314 0.041 Uiso 1 1 calc R U . . .
C23 C 0.98644(18) 0.67805(10) 0.66869(11) 0.0229(4) Uani 1 1 d . . . . .
H23 H 1.052538 0.687759 0.649946 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0424(2) 0.55522(11) 0.66278(14) 0.0319(5) Uani 1 1 d . . . . .
H21A H 1.001106 0.537031 0.612815 0.048 Uiso 1 1 calc R U . . .
H21B H 1.056896 0.518250 0.699990 0.048 Uiso 1 1 calc R U . . .
H21C H 1.118765 0.575218 0.661557 0.048 Uiso 1 1 calc R U . . .
C14 C 0.47990(17) 0.74947(10) 0.68717(10) 0.0191(4) Uani 1 1 d . . . . .
C45 C 0.50109(19) 0.74846(11) 0.47778(12) 0.0286(5) Uani 1 1 d . . . . .
H45A H 0.436398 0.779280 0.482485 0.043 Uiso 1 1 calc R U . . .
H45B H 0.477928 0.701162 0.486142 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6768(2) 0.51717(11) 0.55485(12) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.681826 0.485269 0.517136 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5597(2) 0.82537(12) 0.38593(12) 0.0347(5) Uani 1 1 d . . . . .
H43A H 0.575359 0.826843 0.336005 0.052 Uiso 1 1 calc R U . . .
H43B H 0.497139 0.859482 0.385926 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6989(2) 0.83578(12) 1.03667(12) 0.0305(5) Uani 1 1 d . . . . .
H37 H 0.726407 0.841394 1.089858 0.046 Uiso 1 1 calc R U . . .
C15 C 0.46295(18) 0.82496(10) 0.67496(10) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.72938(18) 0.60373(10) 0.47141(11) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.94592(17) 0.80355(10) 0.65871(12) 0.0230(4) Uani 1 1 d . . . . .
C31 C 0.8087(2) 0.52175(11) 0.95036(12) 0.0348(5) Uani 1 1 d . . . . .
H31A H 0.895604 0.517416 0.962047 0.052 Uiso 1 1 calc R U . . .
H31B H 0.770857 0.479830 0.926002 0.052 Uiso 1 1 calc R U . . .
H31C H 0.786504 0.529239 0.997122 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5660(2) 0.86489(10) 0.68587(12) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.641878 0.843522 0.695902 0.041 Uiso 1 1 calc R U . . .
C26 C 0.9169(2) 0.85858(11) 0.69781(14) 0.0302(5) Uani 1 1 d . . . . .
H26 H 0.881795 0.850563 0.737605 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3517(2) 0.85687(10) 0.65863(11) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.281284 0.830352 0.651375 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6286(3) 0.41584(12) 0.62252(16) 0.0422(6) Uani 1 1 d . . . . .
H1A H 0.553923 0.407957 0.635512 0.063 Uiso 1 1 calc R U . . .
H1B H 0.695012 0.395206 0.661086 0.063 Uiso 1 1 calc R U . . .
H1C H 0.623335 0.395168 0.573367 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6734(2) 0.84318(12) 0.44718(13) 0.0307(5) Uani 1 1 d . . . . .
H42A H 0.738580 0.812555 0.442956 0.046 Uiso 1 1 calc R U . . .
H42B H 0.696940 0.890627 0.439845 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9955(2) 0.81576(12) 0.59954(14) 0.0316(5) Uani 1 1 d . . . . .
H30 H 1.016363 0.778560 0.572822 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6868(2) 0.56721(13) 0.40412(12) 0.0340(5) Uani 1 1 d . . . . .
H10 H 0.637036 0.528530 0.402203 0.051 Uiso 1 1 calc R U . . .
C41 C 0.65605(19) 0.83620(10) 0.52506(11) 0.0236(4) Uani 1 1 d . . . . .
H41A H 0.732494 0.845466 0.563687 0.035 Uiso 1 1 calc R U . . .
H41B H 0.596877 0.870224 0.531271 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5577(3) 0.93571(12) 0.68207(12) 0.0368(6) Uani 1 1 d . . . . .
H19 H 0.627815 0.962707 0.691007 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3523(2) 0.61631(14) 0.79415(17) 0.0438(6) Uani 1 1 d . . . . .
H11A H 0.392224 0.618081 0.848435 0.066 Uiso 1 1 calc R U . . .
H11B H 0.334516 0.568752 0.778635 0.066 Uiso 1 1 calc R U . . .
H11C H 0.277775 0.642423 0.783094 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6005(2) 0.88024(12) 0.91453(14) 0.0369(5) Uani 1 1 d . . . . .
H39 H 0.559220 0.916265 0.883572 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6396(2) 0.88856(12) 0.99179(14) 0.0326(5) Uani 1 1 d . . . . .
H38 H 0.625977 0.930354 1.014048 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9386(2) 0.92518(12) 0.67926(16) 0.0397(6) Uani 1 1 d . . . . .
H27 H 0.921022 0.962355 0.707355 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4466(3) 0.96666(12) 0.66521(13) 0.0407(6) Uani 1 1 d . . . . .
H18 H 0.440703 1.014974 0.662027 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3443(2) 0.92771(12) 0.65298(12) 0.0344(5) Uani 1 1 d . . . . .
H17 H 0.268417 0.949343 0.640665 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8352(2) 0.67892(14) 0.40866(15) 0.0420(6) Uani 1 1 d . . . . .
H7 H 0.886312 0.716937 0.410340 0.063 Uiso 1 1 calc R U . . .
C28 C 0.9860(2) 0.93700(13) 0.61977(18) 0.0460(7) Uani 1 1 d . . . . .
H28 H 0.999164 0.982499 0.606283 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0145(2) 0.88274(14) 0.57948(18) 0.0444(6) Uani 1 1 d . . . . .
H29 H 1.046702 0.891139 0.538491 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7177(3) 0.58780(16) 0.33996(13) 0.0484(7) Uani 1 1 d . . . . .
H9 H 0.687534 0.563391 0.294095 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7910(3) 0.64273(16) 0.34204(16) 0.0519(8) Uani 1 1 d . . . . .
H8 H 0.811700 0.656054 0.297880 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O8 2.3484(13) . ?
Dy1 O6 2.3620(14) . ?
Dy1 O4 2.3715(13) . ?
Dy1 O1 2.3244(14) . ?
Dy1 O2 2.3988(14) . ?
Dy1 O5 2.3547(14) . ?
Dy1 O3 2.4020(15) . ?
Dy1 O7 2.3387(14) . ?
O8 C34 1.266(2) . ?
O6 C24 1.275(2) . ?
O4 C14 1.287(2) . ?
O1 C2 1.254(3) . ?
O2 C4 1.285(2) . ?
O5 C22 1.255(2) . ?
O3 C12 1.252(3) . ?
O7 C32 1.263(2) . ?
N1 H1D 0.9900 . ?
N1 H1E 0.9900 . ?
N1 C45 1.494(3) . ?
N1 C41 1.488(2) . ?
C34 C35 1.505(3) . ?
C34 C33 1.402(3) . ?
C32 C33 1.402(3) . ?
C32 C31 1.514(3) . ?
C22 C23 1.410(3) . ?
C22 C21 1.512(3) . ?
C2 C3 1.400(3) . ?
C2 C1 1.510(3) . ?
C12 C13 1.417(3) . ?
C12 C11 1.515(3) . ?
C40 H40 0.9500 . ?
C40 C35 1.387(3) . ?
C40 C39 1.388(3) . ?
C35 C36 1.394(3) . ?
C4 C3 1.388(3) . ?
C4 C5 1.500(3) . ?
C33 H33 0.9500 . ?
C24 C23 1.390(3) . ?
C24 C25 1.510(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(3) . ?
C6 C7 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.515(3) . ?
C44 C43 1.525(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9801 . ?
C21 H21B 0.9801 . ?
C21 H21C 0.9801 . ?
C14 C15 1.501(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C3 H3 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.523(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C15 C20 1.402(3) . ?
C15 C16 1.396(3) . ?
C5 C10 1.399(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.394(3) . ?
C31 H31A 0.9801 . ?
C31 H31B 0.9801 . ?
C31 H31C 0.9801 . ?
C20 H20 0.9500 . ?
C20 C19 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C1 H1A 0.9801 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9801 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.514(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.399(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.386(4) . ?
C11 H11A 0.9801 . ?
C11 H11B 0.9801 . ?
C11 H11C 0.9801 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 H29 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.369(4) . ?
C8 H8 0.9500 . ?

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
O8 Dy1 O6 75.62(5) . . ?
O8 Dy1 O4 75.00(5) . . ?
O8 Dy1 O2 142.41(4) . . ?
O8 Dy1 O5 117.82(5) . . ?
O8 Dy1 O3 76.90(5) . . ?
O6 Dy1 O4 76.55(5) . . ?
O6 Dy1 O2 75.60(5) . . ?
O6 Dy1 O3 142.20(5) . . ?
O4 Dy1 O2 75.19(5) . . ?
O4 Dy1 O3 71.60(5) . . ?
O1 Dy1 O8 140.84(5) . . ?
O1 Dy1 O6 142.58(5) . . ?
O1 Dy1 O4 114.69(5) . . ?
O1 Dy1 O2 73.57(5) . . ?
O1 Dy1 O5 79.28(5) . . ?
O1 Dy1 O3 71.48(5) . . ?
O1 Dy1 O7 79.93(5) . . ?
O2 Dy1 O3 114.14(5) . . ?
O5 Dy1 O6 72.73(5) . . ?
O5 Dy1 O4 141.54(5) . . ?
O5 Dy1 O2 75.21(5) . . ?
O5 Dy1 O3 144.25(5) . . ?
O7 Dy1 O8 72.10(5) . . ?
O7 Dy1 O6 115.15(5) . . ?
O7 Dy1 O4 140.27(5) . . ?
O7 Dy1 O2 143.28(5) . . ?
O7 Dy1 O5 75.24(5) . . ?
O7 Dy1 O3 79.73(5) . . ?
C34 O8 Dy1 135.72(12) . . ?
C24 O6 Dy1 133.30(12) . . ?
C14 O4 Dy1 130.44(12) . . ?
C2 O1 Dy1 134.98(14) . . ?
C4 O2 Dy1 131.19(12) . . ?
C22 O5 Dy1 133.36(13) . . ?
C12 O3 Dy1 132.78(13) . . ?
C32 O7 Dy1 135.40(13) . . ?
H1D N1 H1E 107.9 . . ?
C45 N1 H1D 109.2 . . ?
C45 N1 H1E 109.2 . . ?
C41 N1 H1D 109.2 . . ?
C41 N1 H1E 109.2 . . ?
C41 N1 C45 111.93(15) . . ?
O8 C34 C35 116.10(16) . . ?
O8 C34 C33 124.15(18) . . ?
C33 C34 C35 119.72(17) . . ?
O7 C32 C33 125.18(18) . . ?
O7 C32 C31 116.53(18) . . ?
C33 C32 C31 118.26(18) . . ?
O5 C22 C23 124.89(19) . . ?
O5 C22 C21 117.08(18) . . ?
C23 C22 C21 118.01(18) . . ?
O1 C2 C3 125.37(19) . . ?
O1 C2 C1 116.7(2) . . ?
C3 C2 C1 117.94(19) . . ?
O3 C12 C13 125.22(19) . . ?
O3 C12 C11 116.8(2) . . ?
C13 C12 C11 117.9(2) . . ?
C35 C40 H40 119.5 . . ?
C35 C40 C39 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C40 C35 C34 118.16(17) . . ?
C40 C35 C36 118.31(19) . . ?
C36 C35 C34 123.43(18) . . ?
O2 C4 C3 125.16(18) . . ?
O2 C4 C5 116.31(17) . . ?
C3 C4 C5 118.52(18) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 C34 123.51(19) . . ?
C32 C33 H33 118.2 . . ?
O6 C24 C23 125.47(18) . . ?
O6 C24 C25 115.30(17) . . ?
C23 C24 C25 119.22(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 C12 123.98(19) . . ?
C14 C13 H13 118.0 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 C43 110.94(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C22 C23 H23 117.9 . . ?
C24 C23 C22 124.18(18) . . ?
C24 C23 H23 117.9 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C14 C13 124.86(18) . . ?
O4 C14 C15 115.78(17) . . ?
C13 C14 C15 119.24(18) . . ?
N1 C45 C44 111.29(17) . . ?
N1 C45 H45A 109.4 . . ?
N1 C45 H45B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C2 C3 H3 117.3 . . ?
C4 C3 C2 125.36(19) . . ?
C4 C3 H3 117.3 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 C44 110.67(18) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C20 C15 C14 117.21(18) . . ?
C16 C15 C14 123.32(19) . . ?
C16 C15 C20 119.32(19) . . ?
C6 C5 C4 118.92(18) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 122.4(2) . . ?
C26 C25 C24 118.74(19) . . ?
C26 C25 C30 119.3(2) . . ?
C30 C25 C24 121.87(19) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C41 C42 C43 111.31(19) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
N1 C41 C42 110.80(17) . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?

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 O8 C34 C35 -168.24(12) . . . . ?
Dy1 O8 C34 C33 13.6(3) . . . . ?
Dy1 O6 C24 C23 -16.1(3) . . . . ?
Dy1 O6 C24 C25 163.10(13) . . . . ?
Dy1 O4 C14 C13 -34.8(3) . . . . ?
Dy1 O4 C14 C15 141.20(14) . . . . ?
Dy1 O1 C2 C3 -12.6(4) . . . . ?
Dy1 O1 C2 C1 165.14(17) . . . . ?
Dy1 O2 C4 C3 18.8(3) . . . . ?
Dy1 O2 C4 C5 -159.84(13) . . . . ?
Dy1 O5 C22 C23 24.7(3) . . . . ?
Dy1 O5 C22 C21 -153.60(15) . . . . ?
Dy1 O3 C12 C13 18.3(3) . . . . ?
Dy1 O3 C12 C11 -158.76(18) . . . . ?
Dy1 O7 C32 C33 -11.7(3) . . . . ?
Dy1 O7 C32 C31 170.26(15) . . . . ?
O8 C34 C35 C40 20.6(3) . . . . ?
O8 C34 C35 C36 -155.65(19) . . . . ?
O8 C34 C33 C32 5.7(3) . . . . ?
O6 C24 C23 C22 0.3(3) . . . . ?
O6 C24 C25 C26 29.8(3) . . . . ?
O6 C24 C25 C30 -146.7(2) . . . . ?
O4 C14 C15 C20 -38.7(2) . . . . ?
O4 C14 C15 C16 145.72(19) . . . . ?
O1 C2 C3 C4 -3.2(4) . . . . ?
O2 C4 C3 C2 -0.7(4) . . . . ?
O2 C4 C5 C6 30.4(3) . . . . ?
O2 C4 C5 C10 -149.5(2) . . . . ?
O5 C22 C23 C24 -4.5(3) . . . . ?
O3 C12 C13 C14 1.5(4) . . . . ?
O7 C32 C33 C34 -6.6(4) . . . . ?
C34 C35 C36 C37 176.14(19) . . . . ?
C12 C13 C14 O4 6.9(3) . . . . ?
C12 C13 C14 C15 -168.94(19) . . . . ?
C40 C35 C36 C37 -0.2(3) . . . . ?
C40 C39 C38 C37 -0.5(4) . . . . ?
C35 C34 C33 C32 -172.42(19) . . . . ?
C35 C40 C39 C38 0.9(4) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C4 C5 C10 C9 178.5(2) . . . . ?
C33 C34 C35 C40 -161.1(2) . . . . ?
C33 C34 C35 C36 22.6(3) . . . . ?
C24 C25 C26 C27 -177.6(2) . . . . ?
C24 C25 C30 C29 175.8(2) . . . . ?
C6 C5 C10 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C13 C14 C15 C20 137.5(2) . . . . ?
C13 C14 C15 C16 -38.1(3) . . . . ?
C44 C43 C42 C41 -54.7(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C23 C24 C25 C26 -151.0(2) . . . . ?
C23 C24 C25 C30 32.6(3) . . . . ?
C21 C22 C23 C24 173.8(2) . . . . ?
C14 C15 C20 C19 -174.33(19) . . . . ?
C14 C15 C16 C17 175.77(18) . . . . ?
C45 N1 C41 C42 -56.9(2) . . . . ?
C45 C44 C43 C42 54.2(3) . . . . ?
C3 C4 C5 C6 -148.4(2) . . . . ?
C3 C4 C5 C10 31.8(3) . . . . ?
C43 C44 C45 N1 -55.2(2) . . . . ?
C43 C42 C41 N1 55.9(2) . . . . ?
C15 C20 C19 C18 -1.9(3) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C5 C4 C3 C2 177.9(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C10 C9 C8 1.1(4) . . . . ?
C25 C24 C23 C22 -178.87(18) . . . . ?
C25 C26 C27 C28 2.1(4) . . . . ?
C25 C30 C29 C28 1.3(4) . . . . ?
C31 C32 C33 C34 171.4(2) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C26 C25 C30 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C30 C25 C26 C27 -1.1(3) . . . . ?
C10 C9 C8 C7 -0.3(5) . . . . ?
C41 N1 C45 C44 56.8(2) . . . . ?
C19 C18 C17 C16 1.0(3) . . . . ?
C11 C12 C13 C14 178.5(2) . . . . ?
C39 C40 C35 C34 -177.1(2) . . . . ?
C39 C40 C35 C36 -0.6(3) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C7 C6 C5 C4 -179.1(2) . . . . ?
C7 C6 C5 C10 0.8(3) . . . . ?

_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.916
####################################################################### 
# 
# 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_skr217
_database_code_depnum_ccdc_archive 'CCDC 2441051'
loop_
_audit_author_name
_audit_author_address
'Fuhr O.'
;KIT
Germany
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
olaf.fuhr@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Gd O8, C5 H12 N'
_chemical_formula_sum            'C45 H48 Gd N O8'
_chemical_formula_weight         888.09
_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/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                   11.7028(3)
_cell_length_b                   19.5824(4)
_cell_length_c                   18.5070(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.550(2)
_cell_angle_gamma                90
_cell_volume                     4065.52(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29757
_cell_measurement_temperature    180
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.7761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42305
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.675
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      180
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
 488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10509
_reflns_number_total             16326
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         16326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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 0.29858(2) 0.63562(2) 0.28180(2) 0.02116(2) Uani 1 1 d . . . . .
O1 O 0.48719(11) 0.61045(7) 0.25679(7) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.43887(10) 0.72327(6) 0.33631(6) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.35743(12) 0.52536(6) 0.32618(7) 0.0334(3) Uani 1 1 d . . . . .
O4 O 0.30965(11) 0.63432(6) 0.41474(6) 0.0248(2) Uani 1 1 d . . . . .
O5 O 0.22825(11) 0.57415(6) 0.16797(6) 0.0291(3) Uani 1 1 d . . . . .
O6 O 0.29818(10) 0.70965(6) 0.18025(6) 0.0261(3) Uani 1 1 d . . . . .
O7 O 0.11275(10) 0.58975(7) 0.28662(6) 0.0294(3) Uani 1 1 d . . . . .
O8 O 0.17490(10) 0.72820(6) 0.29651(6) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.6506(3) 0.61789(15) 0.20640(18) 0.0511(7) Uani 1 1 d . . . . .
H1A H 0.665(2) 0.5696(14) 0.2190(12) 0.068(8) Uiso 1 1 d . . . . .
H1B H 0.722(2) 0.6423(13) 0.2124(13) 0.071(9) Uiso 1 1 d . . . . .
H1C H 0.607(3) 0.6187(14) 0.1556(17) 0.090(11) Uiso 1 1 d . . . . .
C2 C 0.56910(16) 0.64789(10) 0.24897(10) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.58977(16) 0.71584(10) 0.27448(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.6518(16) 0.7404(9) 0.2628(10) 0.031(5) Uiso 1 1 d . . . . .
C4 C 0.52178(15) 0.75068(9) 0.31276(8) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.53835(16) 0.82578(9) 0.32498(8) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.43555(18) 0.86547(11) 0.31430(10) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.3556(17) 0.8435(9) 0.2997(9) 0.028(5) Uiso 1 1 d . . . . .
C7 C 0.4435(2) 0.93611(11) 0.31810(10) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.3704(18) 0.9604(11) 0.3085(10) 0.040(6) Uiso 1 1 d . . . . .
C8 C 0.5536(2) 0.96723(12) 0.33460(11) 0.0455(6) Uani 1 1 d . . . . .
H8 H 0.5573(18) 1.0113(11) 0.3372(11) 0.040(6) Uiso 1 1 d . . . . .
C9 C 0.6554(2) 0.92868(11) 0.34621(11) 0.0395(5) Uani 1 1 d . . . . .
H9 H 0.7233(18) 0.9474(11) 0.3563(11) 0.043(6) Uiso 1 1 d . . . . .
C10 C 0.64840(18) 0.85849(10) 0.34055(9) 0.0290(4) Uani 1 1 d . . . . .
H10 H 0.7174(15) 0.8314(9) 0.3492(9) 0.020(5) Uiso 1 1 d . . . . .
C11 C 0.3709(3) 0.41525(12) 0.37848(16) 0.0487(6) Uani 1 1 d . . . . .
H11A H 0.4347(19) 0.4093(11) 0.3643(11) 0.048(6) Uiso 1 1 d . . . . .
H11B H 0.306(2) 0.3905(14) 0.3343(15) 0.078(9) Uiso 1 1 d . . . . .
H11C H 0.364(2) 0.3939(12) 0.4159(13) 0.057(7) Uiso 1 1 d . . . . .
C12 C 0.35137(16) 0.49058(10) 0.38216(10) 0.0303(4) Uani 1 1 d . . . . .
C13 C 0.32407(18) 0.51686(10) 0.44587(10) 0.0331(4) Uani 1 1 d . . . . .
H13 H 0.3173(16) 0.4857(10) 0.4810(10) 0.033(5) Uiso 1 1 d . . . . .
C14 C 0.30455(15) 0.58439(9) 0.45866(9) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.27237(16) 0.60291(10) 0.52926(9) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.19777(18) 0.65816(11) 0.52812(10) 0.0321(4) Uani 1 1 d . . . . .
H16 H 0.1685(15) 0.6807(10) 0.4840(10) 0.029(5) Uiso 1 1 d . . . . .
C17 C 0.1669(2) 0.67765(13) 0.59196(12) 0.0474(6) Uani 1 1 d . . . . .
H17 H 0.1163(18) 0.7165(11) 0.5908(11) 0.046(6) Uiso 1 1 d . . . . .
C18 C 0.2100(3) 0.64153(15) 0.65772(13) 0.0590(7) Uani 1 1 d . . . . .
H18 H 0.191(2) 0.6538(13) 0.7036(13) 0.072(8) Uiso 1 1 d . . . . .
C19 C 0.2829(2) 0.58638(14) 0.66012(11) 0.0522(7) Uani 1 1 d . . . . .
H19 H 0.324(2) 0.5646(13) 0.7043(13) 0.072(8) Uiso 1 1 d . . . . .
C20 C 0.3138(2) 0.56618(12) 0.59592(10) 0.0389(5) Uani 1 1 d . . . . .
H20 H 0.3634(15) 0.5284(9) 0.5963(9) 0.018(5) Uiso 1 1 d . . . . .
C21 C 0.1918(2) 0.52203(12) 0.04884(12) 0.0401(5) Uani 1 1 d . . . . .
H21A H 0.206(2) 0.5259(12) 0.0043(13) 0.061(7) Uiso 1 1 d . . . . .
H21B H 0.215(2) 0.4817(13) 0.0701(13) 0.062(8) Uiso 1 1 d . . . . .
H21C H 0.111(3) 0.5119(19) 0.032(2) 0.147(16) Uiso 1 1 d . . . . .
C22 C 0.23344(15) 0.58153(9) 0.10100(9) 0.0258(4) Uani 1 1 d . . . . .
C23 C 0.27098(16) 0.64083(9) 0.07224(9) 0.0270(4) Uani 1 1 d . . . . .
H23 H 0.2716(15) 0.6408(8) 0.0260(9) 0.021(5) Uiso 1 1 d . . . . .
C24 C 0.29683(14) 0.70229(9) 0.11187(9) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.32109(14) 0.76561(9) 0.07301(9) 0.0234(4) Uani 1 1 d . . . . .
C26 C 0.37990(18) 0.81925(10) 0.11698(10) 0.0328(4) Uani 1 1 d . . . . .
H26 H 0.4115(17) 0.8118(10) 0.1692(10) 0.039(6) Uiso 1 1 d . . . . .
C27 C 0.4001(2) 0.87980(11) 0.08449(12) 0.0409(5) Uani 1 1 d . . . . .
H27 H 0.4420(19) 0.9139(12) 0.1142(12) 0.055(7) Uiso 1 1 d . . . . .
C28 C 0.36064(19) 0.88843(11) 0.00700(11) 0.0379(5) Uani 1 1 d . . . . .
H28 H 0.3807(18) 0.9330(11) -0.0114(11) 0.049(6) Uiso 1 1 d . . . . .
C29 C 0.30151(18) 0.83586(11) -0.03720(11) 0.0351(5) Uani 1 1 d . . . . .
H29 H 0.2700(17) 0.8419(10) -0.0874(11) 0.038(6) Uiso 1 1 d . . . . .
C30 C 0.28222(17) 0.77479(11) -0.00479(10) 0.0315(4) Uani 1 1 d . . . . .
H30 H 0.2381(17) 0.7385(10) -0.0360(11) 0.041(6) Uiso 1 1 d . . . . .
C31 C -0.0421(2) 0.55575(12) 0.33740(13) 0.0374(5) Uani 1 1 d . . . . .
H31A H -0.055(2) 0.5172(12) 0.3088(13) 0.059(7) Uiso 1 1 d . . . . .
H31B H -0.120(2) 0.5749(11) 0.3387(11) 0.055(7) Uiso 1 1 d . . . . .
H31C H 0.007(2) 0.5351(14) 0.3855(15) 0.087(9) Uiso 1 1 d . . . . .
C32 C 0.03400(15) 0.60988(10) 0.31581(9) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.01393(16) 0.67840(10) 0.33135(9) 0.0276(4) Uani 1 1 d . . . . .
H33 H -0.0502(15) 0.6876(9) 0.3524(9) 0.027(5) Uiso 1 1 d . . . . .
C34 C 0.08355(15) 0.73310(9) 0.32110(9) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.05410(15) 0.80359(10) 0.34114(10) 0.0277(4) Uani 1 1 d . . . . .
C36 C 0.08228(17) 0.85910(11) 0.30247(11) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.1168(16) 0.8468(9) 0.2641(10) 0.031(5) Uiso 1 1 d . . . . .
C37 C 0.0613(2) 0.92547(12) 0.32046(14) 0.0454(5) Uani 1 1 d . . . . .
H37 H 0.0763(19) 0.9648(12) 0.2907(11) 0.055(7) Uiso 1 1 d . . . . .
C38 C 0.0138(2) 0.93725(13) 0.37974(15) 0.0534(6) Uani 1 1 d . . . . .
H38 H -0.002(2) 0.9837(12) 0.3941(12) 0.063(7) Uiso 1 1 d . . . . .
C39 C -0.0146(2) 0.88323(13) 0.41933(15) 0.0501(6) Uani 1 1 d . . . . .
H39 H -0.0414(19) 0.8907(11) 0.4651(12) 0.055(7) Uiso 1 1 d . . . . .
C40 C 0.00462(17) 0.81656(12) 0.40016(12) 0.0370(5) Uani 1 1 d . . . . .
H40 H -0.0095(15) 0.7804(10) 0.4290(9) 0.028(5) Uiso 1 1 d . . . . .
N1 N 0.38826(14) 0.76652(8) 0.46374(8) 0.0250(3) Uani 1 1 d . . . . .
H1D H 0.402(2) 0.7605(12) 0.4167(13) 0.065(7) Uiso 1 1 d . . . . .
H1E H 0.3374(19) 0.7337(11) 0.4631(11) 0.045(6) Uiso 1 1 d . . . . .
C41 C 0.34457(18) 0.83592(10) 0.47477(10) 0.0282(4) Uani 1 1 d . . . . .
H41A H 0.4083(17) 0.8670(9) 0.4681(10) 0.029(5) Uiso 1 1 d . . . . .
H41B H 0.2772(18) 0.8450(10) 0.4367(11) 0.038(6) Uiso 1 1 d . . . . .
C42 C 0.3275(2) 0.84280(12) 0.55242(11) 0.0352(5) Uani 1 1 d . . . . .
H42A H 0.3029(17) 0.8880(10) 0.5579(10) 0.033(5) Uiso 1 1 d . . . . .
H42B H 0.2660(17) 0.8145(11) 0.5563(10) 0.038(6) Uiso 1 1 d . . . . .
C43 C 0.4410(2) 0.82536(12) 0.61328(10) 0.0383(5) Uani 1 1 d . . . . .
H43A H 0.5097(19) 0.8566(10) 0.6192(10) 0.038(6) Uiso 1 1 d . . . . .
H43B H 0.4229(18) 0.8281(11) 0.6589(11) 0.048(6) Uiso 1 1 d . . . . .
C44 C 0.4856(2) 0.75472(12) 0.60082(11) 0.0372(5) Uani 1 1 d . . . . .
H44A H 0.4310(18) 0.7214(11) 0.6073(11) 0.047(6) Uiso 1 1 d . . . . .
H44B H 0.5625(18) 0.7465(10) 0.6369(11) 0.042(6) Uiso 1 1 d . . . . .
C45 C 0.50064(18) 0.74883(12) 0.52245(11) 0.0340(4) Uani 1 1 d . . . . .
H45A H 0.5210(17) 0.7035(11) 0.5093(10) 0.037(6) Uiso 1 1 d . . . . .
H45B H 0.5568(18) 0.7810(11) 0.5127(11) 0.043(6) Uiso 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 2.4313(12) . ?
Gd1 O2 2.3908(12) . ?
Gd1 O3 2.3428(13) . ?
Gd1 O4 2.4267(10) . ?
Gd1 O5 2.3616(11) . ?
Gd1 O6 2.3725(11) . ?
Gd1 O7 2.3780(12) . ?
Gd1 O8 2.3833(12) . ?
O1 C2 1.248(2) . ?
O2 C4 1.2886(19) . ?
O3 C12 1.259(2) . ?
O4 C14 1.2836(19) . ?
O5 C22 1.2664(18) . ?
O6 C24 1.2693(17) . ?
O7 C32 1.2571(19) . ?
O8 C34 1.2792(19) . ?
C1 H1A 0.98(3) . ?
C1 H1B 0.94(3) . ?
C1 H1C 0.93(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.945(18) . ?
C3 C4 1.386(2) . ?
C4 C5 1.492(2) . ?
C5 C6 1.398(3) . ?
C5 C10 1.393(2) . ?
C6 H6 0.994(19) . ?
C6 C7 1.387(3) . ?
C7 H7 0.95(2) . ?
C7 C8 1.379(3) . ?
C8 H8 0.86(2) . ?
C8 C9 1.374(3) . ?
C9 H9 0.85(2) . ?
C9 C10 1.379(3) . ?
C10 H10 0.941(17) . ?
C11 H11A 0.87(2) . ?
C11 H11B 1.06(3) . ?
C11 H11C 0.83(2) . ?
C11 C12 1.497(3) . ?
C12 C13 1.404(2) . ?
C13 H13 0.911(18) . ?
C13 C14 1.374(3) . ?
C14 C15 1.504(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.391(2) . ?
C16 H16 0.905(17) . ?
C16 C17 1.384(3) . ?
C17 H17 0.96(2) . ?
C17 C18 1.373(3) . ?
C18 H18 0.97(2) . ?
C18 C19 1.370(4) . ?
C19 H19 0.93(2) . ?
C19 C20 1.394(3) . ?
C20 H20 0.940(17) . ?
C21 H21A 0.89(2) . ?
C21 H21B 0.89(2) . ?
C21 H21C 0.92(4) . ?
C21 C22 1.503(3) . ?
C22 C23 1.399(2) . ?
C23 H23 0.857(16) . ?
C23 C24 1.397(2) . ?
C24 C25 1.501(2) . ?
C25 C26 1.386(3) . ?
C25 C30 1.393(2) . ?
C26 H26 0.943(18) . ?
C26 C27 1.380(3) . ?
C27 H27 0.91(2) . ?
C27 C28 1.386(3) . ?
C28 H28 0.99(2) . ?
C28 C29 1.373(3) . ?
C29 H29 0.904(19) . ?
C29 C30 1.385(3) . ?
C30 H30 0.97(2) . ?
C31 H31A 0.91(2) . ?
C31 H31B 0.99(2) . ?
C31 H31C 1.00(3) . ?
C31 C32 1.510(3) . ?
C32 C33 1.406(3) . ?
C33 H33 0.955(16) . ?
C33 C34 1.391(2) . ?
C34 C35 1.495(2) . ?
C35 C36 1.392(3) . ?
C35 C40 1.398(2) . ?
C36 H36 0.943(17) . ?
C36 C37 1.381(3) . ?
C37 H37 0.99(2) . ?
C37 C38 1.383(3) . ?
C38 H38 0.98(2) . ?
C38 C39 1.380(3) . ?
C39 H39 0.99(2) . ?
C39 C40 1.388(3) . ?
C40 H40 0.930(18) . ?
N1 H1D 0.94(2) . ?
N1 H1E 0.87(2) . ?
N1 C41 1.486(2) . ?
N1 C45 1.489(2) . ?
C41 H41A 0.996(18) . ?
C41 H41B 0.91(2) . ?
C41 C42 1.512(2) . ?
C42 H42A 0.945(19) . ?
C42 H42B 0.93(2) . ?
C42 C43 1.516(3) . ?
C43 H43A 0.99(2) . ?
C43 H43B 0.929(19) . ?
C43 C44 1.519(3) . ?
C44 H44A 0.94(2) . ?
C44 H44B 0.97(2) . ?
C44 C45 1.514(3) . ?
C45 H45A 0.97(2) . ?
C45 H45B 0.96(2) . ?

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 Gd1 O1 70.99(4) . . ?
O2 Gd1 O4 75.40(4) . . ?
O3 Gd1 O1 71.80(4) . . ?
O3 Gd1 O2 114.57(4) . . ?
O3 Gd1 O4 73.11(4) . . ?
O3 Gd1 O5 80.56(4) . . ?
O3 Gd1 O6 140.80(4) . . ?
O3 Gd1 O7 79.59(4) . . ?
O3 Gd1 O8 142.04(4) . . ?
O4 Gd1 O1 113.68(4) . . ?
O5 Gd1 O1 80.30(4) . . ?
O5 Gd1 O2 139.94(4) . . ?
O5 Gd1 O4 143.46(4) . . ?
O5 Gd1 O6 71.54(4) . . ?
O5 Gd1 O7 75.57(4) . . ?
O5 Gd1 O8 114.89(4) . . ?
O6 Gd1 O1 76.71(4) . . ?
O6 Gd1 O2 75.03(4) . . ?
O6 Gd1 O4 142.85(4) . . ?
O6 Gd1 O7 117.71(4) . . ?
O6 Gd1 O8 76.20(4) . . ?
O7 Gd1 O1 145.09(4) . . ?
O7 Gd1 O2 141.33(4) . . ?
O7 Gd1 O4 75.12(4) . . ?
O7 Gd1 O8 72.02(4) . . ?
O8 Gd1 O1 142.17(4) . . ?
O8 Gd1 O2 76.83(4) . . ?
O8 Gd1 O4 75.58(4) . . ?
C2 O1 Gd1 132.22(12) . . ?
C4 O2 Gd1 130.47(10) . . ?
C12 O3 Gd1 135.03(11) . . ?
C14 O4 Gd1 130.64(11) . . ?
C22 O5 Gd1 135.50(11) . . ?
C24 O6 Gd1 135.80(11) . . ?
C32 O7 Gd1 133.46(12) . . ?
C34 O8 Gd1 133.95(11) . . ?
H1A C1 H1B 112(2) . . ?
H1A C1 H1C 105(2) . . ?
H1B C1 H1C 109(2) . . ?
C2 C1 H1A 110.2(14) . . ?
C2 C1 H1B 114.3(15) . . ?
C2 C1 H1C 106.1(18) . . ?
O1 C2 C1 116.74(18) . . ?
O1 C2 C3 125.47(16) . . ?
C3 C2 C1 117.76(18) . . ?
C2 C3 H3 118.2(11) . . ?
C4 C3 C2 124.54(17) . . ?
C4 C3 H3 117.2(11) . . ?
O2 C4 C3 124.40(17) . . ?
O2 C4 C5 115.92(14) . . ?
C3 C4 C5 119.59(15) . . ?
C6 C5 C4 117.19(17) . . ?
C10 C5 C4 123.85(16) . . ?
C10 C5 C6 118.77(18) . . ?
C5 C6 H6 120.2(11) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.3(11) . . ?
C6 C7 H7 116.5(13) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 123.7(13) . . ?
C7 C8 H8 118.9(14) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 120.8(14) . . ?
C8 C9 H9 121.0(15) . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 118.6(15) . . ?
C5 C10 H10 118.2(11) . . ?
C9 C10 C5 120.3(2) . . ?
C9 C10 H10 121.4(11) . . ?
H11A C11 H11B 100.9(19) . . ?
H11A C11 H11C 119(2) . . ?
H11B C11 H11C 101(2) . . ?
C12 C11 H11A 107.6(15) . . ?
C12 C11 H11B 113.7(14) . . ?
C12 C11 H11C 113.8(16) . . ?
O3 C12 C11 116.78(17) . . ?
O3 C12 C13 124.92(18) . . ?
C13 C12 C11 118.26(18) . . ?
C12 C13 H13 116.1(12) . . ?
C14 C13 C12 125.88(17) . . ?
C14 C13 H13 118.0(12) . . ?
O4 C14 C13 125.73(15) . . ?
O4 C14 C15 115.78(16) . . ?
C13 C14 C15 118.48(15) . . ?
C16 C15 C14 119.17(15) . . ?
C16 C15 C20 118.41(17) . . ?
C20 C15 C14 122.41(18) . . ?
C15 C16 H16 117.9(11) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 120.8(12) . . ?
C16 C17 H17 120.6(12) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 119.7(12) . . ?
C17 C18 H18 122.1(16) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 117.7(15) . . ?
C18 C19 H19 123.8(15) . . ?
C18 C19 C20 120.4(2) . . ?
C20 C19 H19 115.0(15) . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 118.2(10) . . ?
C19 C20 H20 121.8(10) . . ?
H21A C21 H21B 112(2) . . ?
H21A C21 H21C 98(2) . . ?
H21B C21 H21C 96(3) . . ?
C22 C21 H21A 114.8(15) . . ?
C22 C21 H21B 113.6(15) . . ?
C22 C21 H21C 120(2) . . ?
O5 C22 C21 116.30(17) . . ?
O5 C22 C23 125.08(16) . . ?
C23 C22 C21 118.58(16) . . ?
C22 C23 H23 118.1(11) . . ?
C24 C23 C22 124.04(15) . . ?
C24 C23 H23 117.6(12) . . ?
O6 C24 C23 124.11(16) . . ?
O6 C24 C25 115.70(15) . . ?
C23 C24 C25 120.16(14) . . ?
C26 C25 C24 118.36(15) . . ?
C26 C25 C30 118.07(17) . . ?
C30 C25 C24 123.48(16) . . ?
C25 C26 H26 117.9(12) . . ?
C27 C26 C25 120.90(18) . . ?
C27 C26 H26 121.0(12) . . ?
C26 C27 H27 119.7(14) . . ?
C26 C27 C28 120.5(2) . . ?
C28 C27 H27 119.8(14) . . ?
C27 C28 H28 114.9(12) . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 125.9(12) . . ?
C28 C29 H29 120.2(13) . . ?
C28 C29 C30 120.40(18) . . ?
C30 C29 H29 119.2(13) . . ?
C25 C30 H30 119.0(11) . . ?
C29 C30 C25 120.91(19) . . ?
C29 C30 H30 120.0(11) . . ?
H31A C31 H31B 109.4(19) . . ?
H31A C31 H31C 98(2) . . ?
H31B C31 H31C 115.7(18) . . ?
C32 C31 H31A 115.9(14) . . ?
C32 C31 H31B 110.9(13) . . ?
C32 C31 H31C 106.5(15) . . ?
O7 C32 C31 116.97(17) . . ?
O7 C32 C33 124.95(16) . . ?
C33 C32 C31 118.06(16) . . ?
C32 C33 H33 117.4(11) . . ?
C34 C33 C32 124.64(16) . . ?
C34 C33 H33 117.9(11) . . ?
O8 C34 C33 124.89(17) . . ?
O8 C34 C35 115.64(16) . . ?
C33 C34 C35 119.46(15) . . ?
C36 C35 C34 119.23(16) . . ?
C36 C35 C40 118.14(19) . . ?
C40 C35 C34 122.54(17) . . ?
C35 C36 H36 113.8(12) . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 124.5(12) . . ?
C36 C37 H37 121.6(13) . . ?
C36 C37 C38 119.2(2) . . ?
C38 C37 H37 119.1(13) . . ?
C37 C38 H38 121.3(14) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 118.3(14) . . ?
C38 C39 H39 121.4(13) . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 118.0(13) . . ?
C35 C40 H40 119.4(11) . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 120.2(11) . . ?
H1D N1 H1E 101.2(18) . . ?
C41 N1 H1D 113.6(14) . . ?
C41 N1 H1E 114.4(14) . . ?
C41 N1 C45 112.30(15) . . ?
C45 N1 H1D 107.2(14) . . ?
C45 N1 H1E 107.2(14) . . ?
N1 C41 H41A 104.0(10) . . ?
N1 C41 H41B 109.1(12) . . ?
N1 C41 C42 110.84(16) . . ?
H41A C41 H41B 107.3(16) . . ?
C42 C41 H41A 111.6(10) . . ?
C42 C41 H41B 113.4(12) . . ?
C41 C42 H42A 108.2(11) . . ?
C41 C42 H42B 109.6(12) . . ?
C41 C42 C43 111.15(17) . . ?
H42A C42 H42B 106.6(17) . . ?
C43 C42 H42A 111.1(12) . . ?
C43 C42 H42B 110.1(12) . . ?
C42 C43 H43A 117.0(12) . . ?
C42 C43 H43B 106.5(13) . . ?
C42 C43 C44 111.02(17) . . ?
H43A C43 H43B 104.6(17) . . ?
C44 C43 H43A 106.0(12) . . ?
C44 C43 H43B 111.6(14) . . ?
C43 C44 H44A 109.6(13) . . ?
C43 C44 H44B 109.8(12) . . ?
H44A C44 H44B 109.0(17) . . ?
C45 C44 C43 110.70(17) . . ?
C45 C44 H44A 109.6(12) . . ?
C45 C44 H44B 108.0(11) . . ?
N1 C45 C44 111.21(16) . . ?
N1 C45 H45A 105.1(11) . . ?
N1 C45 H45B 102.6(12) . . ?
C44 C45 H45A 114.4(11) . . ?
C44 C45 H45B 113.6(12) . . ?
H45A C45 H45B 108.9(16) . . ?

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 -158.14(18) . . . . ?
Gd1 O1 C2 C3 20.0(3) . . . . ?
Gd1 O2 C4 C3 -35.6(2) . . . . ?
Gd1 O2 C4 C5 141.01(12) . . . . ?
Gd1 O3 C12 C11 164.07(16) . . . . ?
Gd1 O3 C12 C13 -13.7(3) . . . . ?
Gd1 O4 C14 C13 19.3(3) . . . . ?
Gd1 O4 C14 C15 -159.73(11) . . . . ?
Gd1 O5 C22 C21 170.08(15) . . . . ?
Gd1 O5 C22 C23 -12.0(3) . . . . ?
Gd1 O6 C24 C23 13.5(3) . . . . ?
Gd1 O6 C24 C25 -168.60(10) . . . . ?
Gd1 O7 C32 C31 -153.31(14) . . . . ?
Gd1 O7 C32 C33 25.0(3) . . . . ?
Gd1 O8 C34 C33 -15.6(3) . . . . ?
Gd1 O8 C34 C35 163.05(11) . . . . ?
O1 C2 C3 C4 0.6(3) . . . . ?
O2 C4 C5 C6 -39.1(2) . . . . ?
O2 C4 C5 C10 145.96(15) . . . . ?
O3 C12 C13 C14 -2.8(3) . . . . ?
O4 C14 C15 C16 31.1(2) . . . . ?
O4 C14 C15 C20 -149.55(18) . . . . ?
O5 C22 C23 C24 -6.5(3) . . . . ?
O6 C24 C25 C26 20.9(2) . . . . ?
O6 C24 C25 C30 -155.62(16) . . . . ?
O7 C32 C33 C34 -4.4(3) . . . . ?
O8 C34 C35 C36 30.2(2) . . . . ?
O8 C34 C35 C40 -146.42(17) . . . . ?
C1 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 O2 7.2(3) . . . . ?
C2 C3 C4 C5 -169.22(16) . . . . ?
C3 C4 C5 C6 137.66(17) . . . . ?
C3 C4 C5 C10 -37.3(2) . . . . ?
C4 C5 C6 C7 -174.27(15) . . . . ?
C4 C5 C10 C9 175.70(15) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C5 -1.7(3) . . . . ?
C10 C5 C6 C7 0.9(2) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 O4 -0.9(3) . . . . ?
C12 C13 C14 C15 178.08(18) . . . . ?
C13 C14 C15 C16 -147.99(19) . . . . ?
C13 C14 C15 C20 31.4(3) . . . . ?
C14 C15 C16 C17 -179.16(18) . . . . ?
C14 C15 C20 C19 178.80(19) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
C21 C22 C23 C24 171.37(19) . . . . ?
C22 C23 C24 O6 5.8(3) . . . . ?
C22 C23 C24 C25 -172.05(16) . . . . ?
C23 C24 C25 C26 -161.09(17) . . . . ?
C23 C24 C25 C30 22.4(3) . . . . ?
C24 C25 C26 C27 -177.22(18) . . . . ?
C24 C25 C30 C29 176.35(17) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C32 C33 C34 173.91(18) . . . . ?
C32 C33 C34 O8 -0.3(3) . . . . ?
C32 C33 C34 C35 -178.87(16) . . . . ?
C33 C34 C35 C36 -151.09(17) . . . . ?
C33 C34 C35 C40 32.3(3) . . . . ?
C34 C35 C36 C37 -177.54(18) . . . . ?
C34 C35 C40 C39 176.21(19) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C35 0.7(3) . . . . ?
C40 C35 C36 C37 -0.8(3) . . . . ?
N1 C41 C42 C43 55.4(2) . . . . ?
C41 N1 C45 C44 56.4(2) . . . . ?
C41 C42 C43 C44 -55.0(2) . . . . ?
C42 C43 C44 C45 54.7(2) . . . . ?
C43 C44 C45 N1 -55.1(2) . . . . ?
C45 N1 C41 C42 -56.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.0
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 93.2
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 69.4
_STOE_evaluation_LANA_max_2theta_desired 69.4
_STOE_evaluation_LANA_mean_redundancy 2.6
_STOE_evaluation_LANA_number_refls_after_OR 43065
_STOE_evaluation_LANA_number_refls_outliers 4144
_STOE_evaluation_LANA_number_refls_total 47209
_STOE_evaluation_LANA_number_refls_unique 16727
_STOE_evaluation_LANA_number_refls_written 43065
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.9   14.3   21.7   29.1   36.5   43.9   51.3   58.7   66.1
#----------------------------------------------------------------------------
<Resolution>    5.02   2.76   1.86   1.41   1.12   0.95   0.82   0.72   0.66
N(total)         322   1401   3038   5025   4916   7682   9070   9289   6466
<Redundancy>     3.3    3.8    3.7    3.6    2.5    2.8    2.7    2.3    1.9
Complet. [%%]    96.3   98.4   99.6   99.9   97.9   99.6   99.8   99.3   74.6
<I/sigma>      105.6   69.3   44.2   25.9   15.9    8.9    5.2    3.0    1.6
R(int)         0.018  0.013  0.015  0.018  0.024  0.035  0.058  0.090  0.146
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SKR217
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '81 min'
_STOE_measurement_total_frame_number 488
_STOE_measurement_total_run_number 11
_STOE_measurement_tube_power     '49.8 W'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
