# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_fbybim062319_0m
_database_code_depnum_ccdc_archive 'CCDC 2251266'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Department of Chemistry, Michigan State University, East Lansing, USA
United States of America
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H64 N4 Y2'
_chemical_formula_sum            'C46 H64 N4 Y2'
_chemical_formula_weight         850.83
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9961(16)
_cell_length_b                   12.0094(16)
_cell_length_c                   15.842(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.929(2)
_cell_angle_gamma                90
_cell_volume                     2131.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0676 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.8698. The λ/2 correction factor is Not present.'
_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    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.104
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.763
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2658
_reflns_number_total             4087
_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       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.5778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom(s) on the non-carbon atom(s) 
which was found by difference Fourier methods and refined isotropically.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,
 H12c), C13(H13a,H13b,H13c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C21(H21a,
 H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c)
;
_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
Y1 Y 0.29256(4) 0.48235(3) 0.31972(3) 0.02868(15) Uani 1 1 d . . . . .
N1 N 0.3631(3) 0.4169(3) 0.4727(2) 0.0278(8) Uani 1 1 d . . . . .
N2 N 0.5219(3) 0.4216(3) 0.6043(2) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.4705(4) 0.4606(3) 0.5191(3) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.4391(4) 0.3471(3) 0.6123(3) 0.0312(11) Uani 1 1 d . . . . .
H2 H 0.447634 0.304377 0.664654 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3436(4) 0.3439(3) 0.5340(3) 0.0319(11) Uani 1 1 d . . . . .
H3 H 0.274507 0.299120 0.522937 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1447(4) 0.5976(4) 0.3781(3) 0.0340(11) Uani 1 1 d . . . . .
C5 C 0.2015(4) 0.6784(4) 0.3427(3) 0.0362(12) Uani 1 1 d . . . . .
C6 C 0.1650(4) 0.6605(4) 0.2486(3) 0.0410(13) Uani 1 1 d . . . . .
C7 C 0.0841(4) 0.5707(4) 0.2257(3) 0.0395(12) Uani 1 1 d . . . . .
C8 C 0.0716(4) 0.5303(4) 0.3057(3) 0.0367(11) Uani 1 1 d . . . . .
C9 C 0.1490(4) 0.5907(4) 0.4747(3) 0.0451(13) Uani 1 1 d . . . . .
H9A H 0.140148 0.512869 0.489957 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.083926 0.635081 0.481094 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.225676 0.619542 0.515597 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.2752(4) 0.7738(4) 0.3932(3) 0.0465(13) Uani 1 1 d . . . . .
H10A H 0.267149 0.780547 0.452387 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.247812 0.842687 0.358847 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.359158 0.760872 0.401463 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.2041(5) 0.7276(4) 0.1834(4) 0.0608(16) Uani 1 1 d . . . . .
H11A H 0.204032 0.806962 0.197779 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.148869 0.714414 0.121536 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.284772 0.704975 0.188533 0.091 Uiso 1 1 calc GR . . . .
C12 C 0.0044(5) 0.5400(5) 0.1305(3) 0.0622(17) Uani 1 1 d . . . . .
H12A H 0.053241 0.529528 0.093025 0.093 Uiso 1 1 calc GR . . . .
H12B H -0.053382 0.599909 0.105065 0.093 Uiso 1 1 calc GR . . . .
H12C H -0.038188 0.470840 0.131885 0.093 Uiso 1 1 calc GR . . . .
C13 C -0.0095(4) 0.4398(4) 0.3144(4) 0.0587(16) Uani 1 1 d . . . . .
H13A H -0.027831 0.389133 0.262706 0.088 Uiso 1 1 calc GR . . . .
H13B H -0.083664 0.472778 0.315608 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.029832 0.398414 0.370455 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.4212(4) 0.3122(4) 0.3026(3) 0.0329(11) Uani 1 1 d . . . . .
C15 C 0.3030(4) 0.2707(4) 0.2756(3) 0.0361(12) Uani 1 1 d . . . . .
C16 C 0.2351(4) 0.3213(4) 0.1930(3) 0.0379(12) Uani 1 1 d . . . . .
C17 C 0.3098(4) 0.3963(4) 0.1691(3) 0.0367(12) Uani 1 1 d . . . . .
C18 C 0.4251(4) 0.3907(4) 0.2372(3) 0.0362(12) Uani 1 1 d . . . . .
C19 C 0.5245(4) 0.2745(4) 0.3841(3) 0.0437(13) Uani 1 1 d . . . . .
H19A H 0.582675 0.335148 0.404858 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.562678 0.209840 0.368126 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.495512 0.254098 0.432555 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.2596(5) 0.1793(4) 0.3214(3) 0.0505(14) Uani 1 1 d . . . . .
H20A H 0.309917 0.176570 0.385598 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.263996 0.107770 0.292992 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.176823 0.194117 0.315442 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.1128(4) 0.2819(4) 0.1330(4) 0.0557(15) Uani 1 1 d . . . . .
H21A H 0.058427 0.284404 0.166690 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.118259 0.205355 0.113427 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.082482 0.330485 0.079950 0.084 Uiso 1 1 calc GR . . . .
C22 C 0.2806(5) 0.4583(4) 0.0808(3) 0.0491(14) Uani 1 1 d . . . . .
H22A H 0.193820 0.465253 0.051670 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.312501 0.417224 0.040958 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.316564 0.532654 0.092449 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.5334(4) 0.4486(4) 0.2324(3) 0.0460(13) Uani 1 1 d . . . . .
H23A H 0.512089 0.524565 0.209810 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.563611 0.407788 0.191497 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.595181 0.451336 0.292861 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.397(3) . ?
Y1 N2 2.412(3) 3_666 ?
Y1 C4 2.663(4) . ?
Y1 C5 2.674(4) . ?
Y1 C6 2.637(4) . ?
Y1 C7 2.634(4) . ?
Y1 C8 2.643(4) . ?
Y1 C14 2.633(4) . ?
Y1 C15 2.650(4) . ?
Y1 C16 2.694(4) . ?
Y1 C17 2.675(4) . ?
Y1 C18 2.633(4) . ?
N1 C1 1.342(5) . ?
N1 C3 1.389(5) . ?
N2 C1 1.351(5) . ?
N2 C2 1.375(5) . ?
C1 C1 1.438(8) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.355(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(6) . ?
C4 C8 1.421(6) . ?
C4 C9 1.515(6) . ?
C5 C6 1.412(6) . ?
C5 C10 1.493(6) . ?
C6 C7 1.408(7) . ?
C6 C11 1.511(6) . ?
C7 C8 1.414(6) . ?
C7 C12 1.514(6) . ?
C8 C13 1.497(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.418(6) . ?
C14 C18 1.413(6) . ?
C14 C19 1.505(6) . ?
C15 C16 1.408(6) . ?
C15 C20 1.507(6) . ?
C16 C17 1.415(6) . ?
C16 C21 1.511(6) . ?
C17 C18 1.420(6) . ?
C17 C22 1.511(6) . ?
C18 C23 1.499(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N1 Y1 N2 73.90(11) . 3_666 ?
N1 Y1 C4 81.80(12) . . ?
N1 Y1 C5 99.48(13) . . ?
N1 Y1 C6 129.75(13) . . ?
N1 Y1 C7 128.69(13) . . ?
N1 Y1 C8 97.92(13) . . ?
N1 Y1 C14 80.88(13) . . ?
N1 Y1 C15 85.35(13) . . ?
N1 Y1 C16 114.95(13) . . ?
N1 Y1 C17 131.58(13) . . ?
N1 Y1 C18 107.90(13) . . ?
N2 Y1 C4 100.88(13) 3_666 . ?
N2 Y1 C5 81.96(13) 3_666 . ?
N2 Y1 C6 96.69(14) 3_666 . ?
N2 Y1 C7 127.59(14) 3_666 . ?
N2 Y1 C8 131.05(13) 3_666 . ?
N2 Y1 C14 87.24(13) 3_666 . ?
N2 Y1 C15 117.89(13) 3_666 . ?
N2 Y1 C16 131.29(13) 3_666 . ?
N2 Y1 C17 106.15(13) 3_666 . ?
N2 Y1 C18 80.47(13) 3_666 . ?
C4 Y1 C5 30.69(13) . . ?
C4 Y1 C16 127.39(14) . . ?
C4 Y1 C17 141.62(14) . . ?
C5 Y1 C16 136.51(14) . . ?
C5 Y1 C17 128.82(15) . . ?
C6 Y1 C4 50.95(14) . . ?
C6 Y1 C5 30.83(14) . . ?
C6 Y1 C8 51.38(15) . . ?
C6 Y1 C15 137.74(16) . . ?
C6 Y1 C16 108.02(15) . . ?
C6 Y1 C17 98.63(15) . . ?
C7 Y1 C4 51.06(14) . . ?
C7 Y1 C5 51.02(14) . . ?
C7 Y1 C6 30.99(15) . . ?
C7 Y1 C8 31.09(14) . . ?
C7 Y1 C15 111.23(15) . . ?
C7 Y1 C16 85.96(14) . . ?
C7 Y1 C17 90.64(14) . . ?
C8 Y1 C4 31.07(13) . . ?
C8 Y1 C5 51.21(14) . . ?
C8 Y1 C15 109.09(14) . . ?
C8 Y1 C16 96.42(14) . . ?
C8 Y1 C17 113.81(14) . . ?
C14 Y1 C4 157.98(14) . . ?
C14 Y1 C5 168.61(14) . . ?
C14 Y1 C6 149.05(15) . . ?
C14 Y1 C7 136.69(14) . . ?
C14 Y1 C8 140.16(14) . . ?
C14 Y1 C15 31.13(13) . . ?
C14 Y1 C16 50.89(14) . . ?
C14 Y1 C17 51.20(14) . . ?
C14 Y1 C18 31.14(13) . . ?
C15 Y1 C4 133.61(14) . . ?
C15 Y1 C5 160.05(14) . . ?
C15 Y1 C16 30.54(13) . . ?
C15 Y1 C17 50.86(14) . . ?
C17 Y1 C16 30.55(13) . . ?
C18 Y1 C4 170.11(14) . . ?
C18 Y1 C5 141.64(15) . . ?
C18 Y1 C6 119.22(15) . . ?
C18 Y1 C7 120.48(15) . . ?
C18 Y1 C8 144.54(15) . . ?
C18 Y1 C15 51.29(14) . . ?
C18 Y1 C16 50.87(14) . . ?
C18 Y1 C17 31.01(13) . . ?
C1 N1 Y1 110.4(3) . . ?
C1 N1 C3 103.5(3) . . ?
C3 N1 Y1 145.8(3) . . ?
C1 N2 Y1 110.1(3) . 3_666 ?
C1 N2 C2 103.3(3) . . ?
C2 N2 Y1 146.4(3) . 3_666 ?
N1 C1 N2 114.7(3) . . ?
N1 C1 C1 123.2(5) . 3_666 ?
N2 C1 C1 122.1(5) . 3_666 ?
N2 C2 H2 125.1 . . ?
C3 C2 N2 109.7(4) . . ?
C3 C2 H2 125.1 . . ?
N1 C3 H3 125.6 . . ?
C2 C3 N1 108.8(4) . . ?
C2 C3 H3 125.6 . . ?
C5 C4 Y1 75.1(2) . . ?
C5 C4 C8 108.4(4) . . ?
C5 C4 C9 126.3(4) . . ?
C8 C4 Y1 73.7(2) . . ?
C8 C4 C9 125.0(4) . . ?
C9 C4 Y1 122.4(3) . . ?
C4 C5 Y1 74.2(2) . . ?
C4 C5 C10 126.3(4) . . ?
C6 C5 Y1 73.1(3) . . ?
C6 C5 C4 107.6(4) . . ?
C6 C5 C10 125.7(5) . . ?
C10 C5 Y1 123.8(3) . . ?
C5 C6 Y1 76.0(3) . . ?
C5 C6 C11 125.9(5) . . ?
C7 C6 Y1 74.4(3) . . ?
C7 C6 C5 108.3(4) . . ?
C7 C6 C11 125.8(5) . . ?
C11 C6 Y1 116.8(3) . . ?
C6 C7 Y1 74.6(3) . . ?
C6 C7 C8 108.4(4) . . ?
C6 C7 C12 125.1(5) . . ?
C8 C7 Y1 74.8(3) . . ?
C8 C7 C12 125.3(5) . . ?
C12 C7 Y1 126.8(3) . . ?
C4 C8 Y1 75.2(2) . . ?
C4 C8 C13 124.9(4) . . ?
C7 C8 Y1 74.1(2) . . ?
C7 C8 C4 107.2(4) . . ?
C7 C8 C13 127.7(4) . . ?
C13 C8 Y1 120.0(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Y1 75.1(2) . . ?
C15 C14 C19 125.5(4) . . ?
C18 C14 Y1 74.5(2) . . ?
C18 C14 C15 107.7(4) . . ?
C18 C14 C19 126.7(4) . . ?
C19 C14 Y1 118.6(3) . . ?
C14 C15 Y1 73.7(2) . . ?
C14 C15 C20 126.2(4) . . ?
C16 C15 Y1 76.4(3) . . ?
C16 C15 C14 108.2(4) . . ?
C16 C15 C20 125.2(4) . . ?
C20 C15 Y1 121.0(3) . . ?
C15 C16 Y1 73.0(2) . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 C21 124.0(4) . . ?
C17 C16 Y1 74.0(3) . . ?
C17 C16 C21 126.6(4) . . ?
C21 C16 Y1 128.8(3) . . ?
C16 C17 Y1 75.4(3) . . ?
C16 C17 C18 107.7(4) . . ?
C16 C17 C22 127.1(4) . . ?
C18 C17 Y1 72.9(3) . . ?
C18 C17 C22 124.6(4) . . ?
C22 C17 Y1 124.7(3) . . ?
C14 C18 Y1 74.4(3) . . ?
C14 C18 C17 108.1(4) . . ?
C14 C18 C23 127.0(4) . . ?
C17 C18 Y1 76.1(3) . . ?
C17 C18 C23 124.5(5) . . ?
C23 C18 Y1 121.2(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
Y1 N1 C1 N2 -175.0(3) . . . . ?
Y1 N1 C1 C1 2.5(6) . . . 3_666 ?
Y1 N1 C3 C2 172.0(4) . . . . ?
Y1 N2 C1 N1 -176.4(3) 3_666 . . . ?
Y1 N2 C1 C1 6.1(6) 3_666 . . 3_666 ?
Y1 N2 C2 C3 173.3(4) 3_666 . . . ?
Y1 C4 C5 C6 66.0(3) . . . . ?
Y1 C4 C5 C10 -120.6(4) . . . . ?
Y1 C4 C8 C7 -67.8(3) . . . . ?
Y1 C4 C8 C13 116.5(5) . . . . ?
Y1 C5 C6 C7 68.0(3) . . . . ?
Y1 C5 C6 C11 -113.2(5) . . . . ?
Y1 C6 C7 C8 67.8(3) . . . . ?
Y1 C6 C7 C12 -124.5(5) . . . . ?
Y1 C7 C8 C4 68.5(3) . . . . ?
Y1 C7 C8 C13 -115.9(5) . . . . ?
Y1 C14 C15 C16 69.3(3) . . . . ?
Y1 C14 C15 C20 -116.8(4) . . . . ?
Y1 C14 C18 C17 -69.3(3) . . . . ?
Y1 C14 C18 C23 117.6(4) . . . . ?
Y1 C15 C16 C17 66.2(3) . . . . ?
Y1 C15 C16 C21 -125.7(4) . . . . ?
Y1 C16 C17 C18 66.3(3) . . . . ?
Y1 C16 C17 C22 -122.8(5) . . . . ?
Y1 C17 C18 C14 68.1(3) . . . . ?
Y1 C17 C18 C23 -118.6(4) . . . . ?
N2 C2 C3 N1 0.4(5) . . . . ?
C1 N1 C3 C2 -0.5(5) . . . . ?
C1 N2 C2 C3 -0.1(5) . . . . ?
C2 N2 C1 N1 -0.3(5) . . . . ?
C2 N2 C1 C1 -177.9(5) . . . 3_666 ?
C3 N1 C1 N2 0.5(5) . . . . ?
C3 N1 C1 C1 178.0(5) . . . 3_666 ?
C4 C5 C6 Y1 -66.7(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C4 C5 C6 C11 -179.9(4) . . . . ?
C5 C4 C8 Y1 67.7(3) . . . . ?
C5 C4 C8 C7 -0.1(5) . . . . ?
C5 C4 C8 C13 -175.8(4) . . . . ?
C5 C6 C7 Y1 -69.1(3) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C5 C6 C7 C12 166.4(4) . . . . ?
C6 C7 C8 Y1 -67.7(3) . . . . ?
C6 C7 C8 C4 0.9(5) . . . . ?
C6 C7 C8 C13 176.5(5) . . . . ?
C8 C4 C5 Y1 -66.8(3) . . . . ?
C8 C4 C5 C6 -0.8(5) . . . . ?
C8 C4 C5 C10 172.6(4) . . . . ?
C9 C4 C5 Y1 119.5(4) . . . . ?
C9 C4 C5 C6 -174.4(4) . . . . ?
C9 C4 C5 C10 -1.1(7) . . . . ?
C9 C4 C8 Y1 -118.5(4) . . . . ?
C9 C4 C8 C7 173.7(4) . . . . ?
C9 C4 C8 C13 -2.0(7) . . . . ?
C10 C5 C6 Y1 119.8(4) . . . . ?
C10 C5 C6 C7 -172.1(4) . . . . ?
C10 C5 C6 C11 6.7(7) . . . . ?
C11 C6 C7 Y1 112.0(5) . . . . ?
C11 C6 C7 C8 179.8(4) . . . . ?
C11 C6 C7 C12 -12.4(8) . . . . ?
C12 C7 C8 Y1 124.6(5) . . . . ?
C12 C7 C8 C4 -166.8(4) . . . . ?
C12 C7 C8 C13 8.8(8) . . . . ?
C14 C15 C16 Y1 -67.5(3) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C14 C15 C16 C21 166.8(4) . . . . ?
C15 C14 C18 Y1 68.4(3) . . . . ?
C15 C14 C18 C17 -0.9(5) . . . . ?
C15 C14 C18 C23 -174.0(4) . . . . ?
C15 C16 C17 Y1 -65.5(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C22 171.7(4) . . . . ?
C16 C17 C18 Y1 -68.0(3) . . . . ?
C16 C17 C18 C14 0.1(5) . . . . ?
C16 C17 C18 C23 173.4(4) . . . . ?
C18 C14 C15 Y1 -67.9(3) . . . . ?
C18 C14 C15 C16 1.4(5) . . . . ?
C18 C14 C15 C20 175.3(4) . . . . ?
C19 C14 C15 Y1 114.7(4) . . . . ?
C19 C14 C15 C16 -176.0(4) . . . . ?
C19 C14 C15 C20 -2.1(7) . . . . ?
C19 C14 C18 Y1 -114.3(4) . . . . ?
C19 C14 C18 C17 176.4(4) . . . . ?
C19 C14 C18 C23 3.3(7) . . . . ?
C20 C15 C16 Y1 118.6(4) . . . . ?
C20 C15 C16 C17 -175.3(4) . . . . ?
C20 C15 C16 C21 -7.1(7) . . . . ?
C21 C16 C17 Y1 126.7(5) . . . . ?
C21 C16 C17 C18 -167.0(4) . . . . ?
C21 C16 C17 C22 4.0(8) . . . . ?
C22 C17 C18 Y1 120.7(4) . . . . ?
C22 C17 C18 C14 -171.1(4) . . . . ?
C22 C17 C18 C23 2.2(7) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fb_dybim_recollect_1_corr
_database_code_depnum_ccdc_archive 'CCDC 2251271'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Department of Chemistry, Michigan State University, East Lansing, USA
United States of America
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H64 Dy2 N4'
_chemical_formula_sum            'C46 H64 Dy2 N4'
_chemical_formula_weight         998.01
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9239(3)
_cell_length_b                   11.9642(2)
_cell_length_c                   15.7798(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.597(3)
_cell_angle_gamma                90
_cell_volume                     2107.25(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5467
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.1430
_cell_measurement_theta_min      3.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.008
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0271
-2 1 -1 0.0201
1 2 0 0.0345
-2 0 1 0.0275
1 -2 -1 0.0335
-1 2 1 0.0349
1 -1 2 0.0279
0 0 1 0.0247
0 0 -1 0.0284
2 1 1 0.0299
1 0 0 0.0305
2 -1 -2 0.0281
0 -2 -1 0.0390
2 1 -1 0.0296
0 -2 1 0.0330
1 1 -1 0.0373
-1 -1 2 0.0330
0 -1 2 0.0209
0 1 -2 0.0343
-1 0 3 0.0237
0 1 3 0.0289
2 -3 1 0.0281
1 0 -2 0.0281
1 -1 -4 0.0296
0 -1 4 0.0208
4 3 2 0.0279
3 -4 -5 0.0308
4 1 -4 0.0257
3 1 -1 0.0257

_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10758
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.309
_diffrn_reflns_theta_min         3.960
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -1.00   0.50    0.21    --    0.00  77.00  60.00   94
  2  ω      1.00  28.00   0.50    1.00    --   56.08  45.00  90.00   54
  3  ω      0.00  28.00   0.50    1.00    --   56.08  45.00 -90.00   56
  4  ω      1.00  27.00   0.50    1.00    --   56.08  45.00-180.00   52
  5  ω    128.00 168.00   0.50    1.40    --  112.15  63.00-150.00   80
  6  ω    -38.00 -12.00   0.50    1.00    --   56.08 -15.00  60.00   52
  7  ω      0.00  25.00   0.50    0.21    --    0.00 -77.00  30.00   50
  8  ω      0.00  25.00   0.50    0.21    --    0.00 -77.00-120.00   50
  9  ω     29.00  72.00   0.50    1.40    --  112.15 -63.00-180.00   86
 10  ω     39.00  70.00   0.50    1.40    --  112.15 -63.00-150.00   62
 11  ω     27.00  56.00   0.50    1.40    --  112.15 -50.00 -90.00   58
 12  ω     27.00  53.00   0.50    1.40    --  112.15 -50.00  30.00   52
 13  ω     29.00  54.00   0.50    1.40    --  112.15 -50.00  60.00   50
 14  ω     -9.00  21.00   0.50    1.00    --   56.08 -15.00  60.00   60
 15  ω     40.00  73.00   0.50    1.40    --  112.15 -63.00 150.00   66
 16  ω     27.00  52.00   0.50    1.40    --  112.15 -50.00 150.00   50
 17  ω     30.00  56.00   0.50    1.40    --  112.15 -50.00 120.00   52
 18  ω    107.00 166.00   0.50    1.40    --  112.15 104.00-111.00  118
 19  ω    120.00 146.00   0.50    1.40    --  112.15 178.00 -30.00   52
 20  ω     78.00 105.00   0.50    1.40    --  112.15 178.00 -30.00   54
 21  ω    -51.00  -6.00   0.50    0.21    --    0.00 104.00-111.00   90
 22  ω    -14.00  26.00   0.50    1.00    --  -56.08  15.00 -90.00   80
 23  ω     -2.00  24.00   0.50    1.00    --  -56.08  15.00-180.00   52
 24  ω    -68.00 -24.00   0.50    1.40    -- -106.00  63.00 -30.00   88
 25  ω    -69.00 -32.00   0.50    1.40    -- -106.00  63.00  30.00   74
 26  ω    -51.00 -23.00   0.50    1.40    -- -106.00  50.00  60.00   56
 27  ω    -56.00 -27.00   0.50    1.40    -- -106.00  50.00  30.00   58
 28  ω    -25.00  25.00   0.50    1.00    --  -56.08  15.00  30.00  100
 29  ω    -52.00 -26.00   0.50    1.00    --  -56.08 104.00-111.00   52
 30  ω    -81.00 -52.00   0.50    1.40    -- -106.00 104.00-111.00   58
 31  ω   -151.00-126.00   0.50    1.00    --  -56.08 -77.00  60.00   50
 32  ω   -153.00-128.00   0.50    1.40    -- -106.00 -63.00  90.00   50
 33  ω   -177.00-127.00   0.50    1.40    -- -106.00 -63.00 -60.00  100
 34  ω   -171.00-132.00   0.50    1.40    -- -106.00 -77.00 -90.00   78
 35  ω   -157.00-132.00   0.50    1.40    -- -106.00 -63.00-150.00   50
 36  ω   -152.00-127.00   0.50    1.00    --  -56.08 -77.00 -90.00   50
 37  ω   -102.00 -74.00   0.50    0.21    --    0.00-178.00 -60.00   56
 38  ω     41.00 107.00   0.50    1.40    --  112.15-111.00-180.00  132
 39  ω     65.00  90.00   0.50    1.40    --  112.15-104.00 147.00   50
 40  ω     21.00 107.00   0.50    1.00    --   56.08-104.00 147.00  172
 41  ω   -129.00 -89.00   0.50    1.00    --  -56.08-104.00 147.00   80
 42  ω   -140.00 -85.00   0.50    1.40    -- -106.00-104.00 147.00  110
 43  ω   -146.00-121.00   0.50    1.00    --  -56.08 -94.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             3957
_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 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.036
_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)+(0.0253P)²+1.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C6(H6A,H6B,
 H6C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C7(H7A,H7B,
 H7C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.29161(2) 0.51613(2) 0.31926(2) 0.01556(6) Uani 1 1 d . . . . .
N2 N 0.52153(18) 0.57972(18) 0.60428(14) 0.0165(4) Uani 1 1 d . . . . .
N1 N 0.36122(18) 0.58237(18) 0.47281(14) 0.0170(4) Uani 1 1 d . . . . .
C17 C -0.0134(3) 0.5586(3) 0.3129(2) 0.0301(6) Uani 1 1 d . . . . .
H17A H 0.0273 0.6044 0.3664 0.045 Uiso 1 1 calc GR . . . .
H17B H -0.0855 0.5253 0.3186 0.045 Uiso 1 1 calc GR . . . .
H17C H -0.0360 0.6054 0.2586 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.5379(2) 0.5507(2) 0.23498(19) 0.0241(6) Uani 1 1 d . . . . .
H10A H 0.5993 0.5504 0.2957 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.5685 0.5903 0.1932 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.5181 0.4736 0.2142 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.0049(3) 0.4557(3) 0.1293(2) 0.0336(7) Uani 1 1 d . . . . .
H18A H -0.0336 0.5281 0.1290 0.050 Uiso 1 1 calc GR . . . .
H18B H -0.0567 0.3981 0.1052 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.0546 0.4601 0.0914 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.1656(2) 0.3368(2) 0.24945(19) 0.0228(6) Uani 1 1 d . . . . .
C23 C 0.3410(2) 0.6558(2) 0.53307(18) 0.0196(5) Uani 1 1 d . . . . .
H23 H 0.2713 0.7003 0.5214 0.023 Uiso 1 1 calc R . . . .
C6 C 0.5223(2) 0.7264(2) 0.38534(19) 0.0253(6) Uani 1 1 d . . . . .
H6A H 0.4907 0.7520 0.4315 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.5643 0.7881 0.3685 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.5782 0.6645 0.4096 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.3125(2) 0.6029(2) 0.16907(17) 0.0207(5) Uani 1 1 d . . . . .
C16 C 0.1458(3) 0.4089(3) 0.47499(18) 0.0250(6) Uani 1 1 d . . . . .
H16A H 0.2233 0.3818 0.5163 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.0813 0.3633 0.4820 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.1349 0.4870 0.4892 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.4704(2) 0.5404(2) 0.51936(16) 0.0153(5) Uani 1 1 d . . . . .
C3 C 0.2356(2) 0.6783(2) 0.19153(18) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.4208(2) 0.6875(2) 0.30325(17) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.0695(2) 0.4672(2) 0.30548(19) 0.0219(6) Uani 1 1 d . . . . .
C5 C 0.4270(2) 0.6090(2) 0.23777(17) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.2863(3) 0.5409(3) 0.08113(19) 0.0266(6) Uani 1 1 d . . . . .
H9A H 0.3208 0.4657 0.0934 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.3216 0.5813 0.0426 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.1994 0.5354 0.0501 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.2010(2) 0.3194(2) 0.34410(18) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.2755(3) 0.2228(2) 0.3950(2) 0.0271(6) Uani 1 1 d . . . . .
H20A H 0.3590 0.2335 0.3996 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.2448 0.1530 0.3626 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.2714 0.2191 0.4558 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.1424(2) 0.4009(2) 0.37895(17) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.2552(3) 0.8204(3) 0.3203(2) 0.0286(6) Uani 1 1 d . . . . .
H7A H 0.1707 0.8066 0.3107 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.2634 0.8929 0.2942 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.3017 0.8207 0.3853 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.4374(2) 0.6546(2) 0.61252(17) 0.0184(5) Uani 1 1 d . . . . .
H22 H 0.4452 0.6981 0.6647 0.022 Uiso 1 1 calc R . . . .
C19 C 0.2077(3) 0.2701(3) 0.1849(2) 0.0347(7) Uani 1 1 d . . . . .
H19A H 0.2014 0.1901 0.1959 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.2913 0.2889 0.1946 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.1576 0.2880 0.1224 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.3013(2) 0.7296(2) 0.27508(18) 0.0209(5) Uani 1 1 d . . . . .
C13 C 0.0822(2) 0.4260(2) 0.22474(18) 0.0226(6) Uani 1 1 d . . . . .
C8 C 0.1124(3) 0.7168(3) 0.1315(2) 0.0294(6) Uani 1 1 d . . . . .
H8A H 0.0819 0.6668 0.0791 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.1174 0.7931 0.1105 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.0581 0.7154 0.1658 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N2 2.417(2) 3_666 ?
Dy1 N1 2.403(2) . ?
Dy1 C14 2.629(3) . ?
Dy1 C4 2.678(3) . ?
Dy1 C3 2.707(3) . ?
Dy1 C1 2.629(3) . ?
Dy1 C12 2.645(3) . ?
Dy1 C5 2.637(2) . ?
Dy1 C15 2.676(3) . ?
Dy1 C11 2.671(3) . ?
Dy1 C2 2.661(3) . ?
Dy1 C13 2.646(3) . ?
N2 Dy1 2.417(2) 3_666 ?
N2 C21 1.347(3) . ?
N2 C22 1.385(3) . ?
N1 C23 1.377(3) . ?
N1 C21 1.347(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C12 1.506(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.510(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.506(4) . ?
C14 C15 1.417(4) . ?
C14 C19 1.511(4) . ?
C14 C13 1.417(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1 1.502(4) . ?
C4 C3 1.417(4) . ?
C4 C5 1.415(4) . ?
C4 C9 1.506(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C11 1.505(4) . ?
C21 C21 1.452(5) 3_666 ?
C3 C2 1.415(4) . ?
C3 C8 1.513(4) . ?
C1 C5 1.418(4) . ?
C1 C2 1.427(4) . ?
C12 C11 1.421(4) . ?
C12 C13 1.423(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 C20 1.506(4) . ?
C15 C11 1.418(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C2 1.505(4) . ?
C22 H22 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
N2 Dy1 C14 96.45(8) 3_666 . ?
N2 Dy1 C4 105.62(8) 3_666 . ?
N2 Dy1 C3 130.87(8) 3_666 . ?
N2 Dy1 C1 87.12(8) 3_666 . ?
N2 Dy1 C12 131.02(8) 3_666 . ?
N2 Dy1 C5 80.12(7) 3_666 . ?
N2 Dy1 C15 81.86(8) 3_666 . ?
N2 Dy1 C11 100.98(8) 3_666 . ?
N2 Dy1 C2 117.96(8) 3_666 . ?
N2 Dy1 C13 127.54(8) 3_666 . ?
N1 Dy1 N2 73.88(7) . 3_666 ?
N1 Dy1 C14 129.46(8) . . ?
N1 Dy1 C4 131.14(8) . . ?
N1 Dy1 C3 114.94(8) . . ?
N1 Dy1 C1 80.41(8) . . ?
N1 Dy1 C12 97.85(8) . . ?
N1 Dy1 C5 107.41(8) . . ?
N1 Dy1 C15 99.00(8) . . ?
N1 Dy1 C11 81.45(7) . . ?
N1 Dy1 C2 85.19(8) . . ?
N1 Dy1 C13 128.73(8) . . ?
C14 Dy1 C4 99.38(8) . . ?
C14 Dy1 C3 108.56(9) . . ?
C14 Dy1 C1 149.77(8) . . ?
C14 Dy1 C12 51.46(9) . . ?
C14 Dy1 C5 119.81(8) . . ?
C14 Dy1 C15 30.98(8) . . ?
C14 Dy1 C11 51.17(8) . . ?
C14 Dy1 C2 138.15(9) . . ?
C14 Dy1 C13 31.17(9) . . ?
C4 Dy1 C3 30.51(8) . . ?
C1 Dy1 C4 51.15(8) . . ?
C1 Dy1 C3 50.86(8) . . ?
C1 Dy1 C12 140.17(9) . . ?
C1 Dy1 C5 31.23(8) . . ?
C1 Dy1 C15 168.65(8) . . ?
C1 Dy1 C11 157.20(8) . . ?
C1 Dy1 C2 31.28(8) . . ?
C1 Dy1 C13 137.06(8) . . ?
C12 Dy1 C4 114.53(8) . . ?
C12 Dy1 C3 96.89(8) . . ?
C12 Dy1 C15 51.18(8) . . ?
C12 Dy1 C11 31.00(8) . . ?
C12 Dy1 C2 108.99(8) . . ?
C12 Dy1 C13 31.20(8) . . ?
C5 Dy1 C4 30.87(8) . . ?
C5 Dy1 C3 50.79(8) . . ?
C5 Dy1 C12 145.08(8) . . ?
C5 Dy1 C15 142.20(8) . . ?
C5 Dy1 C11 170.93(8) . . ?
C5 Dy1 C2 51.49(8) . . ?
C5 Dy1 C13 120.99(8) . . ?
C15 Dy1 C4 129.70(8) . . ?
C15 Dy1 C3 137.15(8) . . ?
C11 Dy1 C4 142.48(8) . . ?
C11 Dy1 C3 127.76(8) . . ?
C11 Dy1 C15 30.76(8) . . ?
C2 Dy1 C4 50.94(8) . . ?
C2 Dy1 C3 30.55(8) . . ?
C2 Dy1 C15 160.01(8) . . ?
C2 Dy1 C11 133.13(8) . . ?
C13 Dy1 C4 91.28(8) . . ?
C13 Dy1 C3 86.32(8) . . ?
C13 Dy1 C15 51.27(8) . . ?
C13 Dy1 C11 51.30(8) . . ?
C13 Dy1 C2 111.28(9) . . ?
C21 N2 Dy1 110.23(16) . 3_666 ?
C21 N2 C22 103.3(2) . . ?
C22 N2 Dy1 146.20(17) . 3_666 ?
C23 N1 Dy1 145.57(17) . . ?
C21 N1 Dy1 110.58(16) . . ?
C21 N1 C23 103.4(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C15 C14 Dy1 76.36(15) . . ?
C15 C14 C19 125.9(3) . . ?
C19 C14 Dy1 115.93(18) . . ?
C13 C14 Dy1 75.08(15) . . ?
C13 C14 C15 108.7(2) . . ?
C13 C14 C19 125.4(3) . . ?
N1 C23 H23 125.3 . . ?
C22 C23 N1 109.3(2) . . ?
C22 C23 H23 125.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
C3 C4 Dy1 75.85(15) . . ?
C3 C4 C9 126.9(2) . . ?
C5 C4 Dy1 72.96(14) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 C9 124.3(2) . . ?
C9 C4 Dy1 124.79(18) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
N2 C21 N1 115.1(2) . . ?
N2 C21 C21 122.3(3) . 3_666 ?
N1 C21 C21 122.6(3) . 3_666 ?
C4 C3 Dy1 73.63(15) . . ?
C4 C3 C8 127.4(3) . . ?
C2 C3 Dy1 72.93(15) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 C8 123.3(3) . . ?
C8 C3 Dy1 127.99(19) . . ?
C6 C1 Dy1 118.72(17) . . ?
C5 C1 Dy1 74.68(15) . . ?
C5 C1 C6 126.9(2) . . ?
C5 C1 C2 108.0(2) . . ?
C2 C1 Dy1 75.57(15) . . ?
C2 C1 C6 125.0(2) . . ?
C17 C12 Dy1 119.91(19) . . ?
C11 C12 Dy1 75.50(15) . . ?
C11 C12 C17 124.8(3) . . ?
C11 C12 C13 108.1(2) . . ?
C13 C12 Dy1 74.42(15) . . ?
C13 C12 C17 126.9(3) . . ?
C10 C5 Dy1 120.83(17) . . ?
C4 C5 Dy1 76.17(15) . . ?
C4 C5 C10 124.9(2) . . ?
C4 C5 C1 108.0(2) . . ?
C1 C5 Dy1 74.09(15) . . ?
C1 C5 C10 126.7(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 Dy1 72.66(15) . . ?
C14 C15 C20 125.1(3) . . ?
C14 C15 C11 107.7(2) . . ?
C20 C15 Dy1 124.04(17) . . ?
C11 C15 Dy1 74.42(15) . . ?
C11 C15 C20 126.9(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C11 Dy1 122.47(17) . . ?
C12 C11 Dy1 73.50(15) . . ?
C12 C11 C16 125.3(3) . . ?
C15 C11 Dy1 74.82(15) . . ?
C15 C11 C16 126.3(2) . . ?
C15 C11 C12 108.1(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
N2 C22 H22 125.6 . . ?
C23 C22 N2 108.8(2) . . ?
C23 C22 H22 125.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C2 Dy1 76.51(16) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 125.5(2) . . ?
C1 C2 Dy1 73.15(15) . . ?
C1 C2 C7 126.7(3) . . ?
C7 C2 Dy1 120.79(18) . . ?
C18 C13 Dy1 126.31(19) . . ?
C14 C13 Dy1 73.75(15) . . ?
C14 C13 C18 125.2(3) . . ?
C14 C13 C12 107.5(2) . . ?
C12 C13 Dy1 74.38(15) . . ?
C12 C13 C18 126.4(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N2 C21 N1 175.29(17) 3_666 . . . ?
Dy1 N2 C21 C21 -5.4(4) 3_666 . . 3_666 ?
Dy1 N2 C22 C23 -172.6(2) 3_666 . . . ?
Dy1 N1 C23 C22 -170.9(2) . . . . ?
Dy1 N1 C21 N2 174.88(17) . . . . ?
Dy1 N1 C21 C21 -4.4(4) . . . 3_666 ?
Dy1 C14 C15 C20 -119.8(3) . . . . ?
Dy1 C14 C15 C11 66.76(18) . . . . ?
Dy1 C14 C13 C18 123.3(3) . . . . ?
Dy1 C14 C13 C12 -67.31(19) . . . . ?
Dy1 C4 C3 C2 65.20(19) . . . . ?
Dy1 C4 C3 C8 -125.7(3) . . . . ?
Dy1 C4 C5 C10 118.2(3) . . . . ?
Dy1 C4 C5 C1 -67.87(18) . . . . ?
Dy1 C3 C2 C1 67.13(18) . . . . ?
Dy1 C3 C2 C7 -118.4(3) . . . . ?
Dy1 C1 C5 C10 -116.9(3) . . . . ?
Dy1 C1 C5 C4 69.27(18) . . . . ?
Dy1 C1 C2 C3 -69.42(19) . . . . ?
Dy1 C1 C2 C7 116.2(3) . . . . ?
Dy1 C12 C11 C16 118.4(3) . . . . ?
Dy1 C12 C11 C15 -67.41(18) . . . . ?
Dy1 C12 C13 C18 -123.9(3) . . . . ?
Dy1 C12 C13 C14 66.89(18) . . . . ?
Dy1 C15 C11 C16 -119.4(3) . . . . ?
Dy1 C15 C11 C12 66.53(19) . . . . ?
N1 C23 C22 N2 0.0(3) . . . . ?
C17 C12 C11 Dy1 -116.6(3) . . . . ?
C17 C12 C11 C16 1.9(4) . . . . ?
C17 C12 C11 C15 176.0(3) . . . . ?
C17 C12 C13 Dy1 116.0(3) . . . . ?
C17 C12 C13 C18 -7.9(5) . . . . ?
C17 C12 C13 C14 -177.1(3) . . . . ?
C14 C15 C11 Dy1 -65.58(18) . . . . ?
C14 C15 C11 C16 175.0(2) . . . . ?
C14 C15 C11 C12 0.9(3) . . . . ?
C23 N1 C21 N2 0.5(3) . . . . ?
C23 N1 C21 C21 -178.8(3) . . . 3_666 ?
C6 C1 C5 Dy1 114.7(3) . . . . ?
C6 C1 C5 C10 -2.2(4) . . . . ?
C6 C1 C5 C4 -176.1(2) . . . . ?
C6 C1 C2 Dy1 -115.2(3) . . . . ?
C6 C1 C2 C3 175.4(2) . . . . ?
C6 C1 C2 C7 1.0(4) . . . . ?
C4 C3 C2 Dy1 -65.65(19) . . . . ?
C4 C3 C2 C1 1.5(3) . . . . ?
C4 C3 C2 C7 176.0(3) . . . . ?
C21 N2 C22 C23 0.3(3) . . . . ?
C21 N1 C23 C22 -0.3(3) . . . . ?
C3 C4 C5 Dy1 68.35(18) . . . . ?
C3 C4 C5 C10 -173.5(2) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
C5 C4 C3 Dy1 -66.42(18) . . . . ?
C5 C4 C3 C2 -1.2(3) . . . . ?
C5 C4 C3 C8 167.9(3) . . . . ?
C5 C1 C2 Dy1 68.25(18) . . . . ?
C5 C1 C2 C3 -1.2(3) . . . . ?
C5 C1 C2 C7 -175.6(3) . . . . ?
C9 C4 C3 Dy1 123.1(3) . . . . ?
C9 C4 C3 C2 -171.7(3) . . . . ?
C9 C4 C3 C8 -2.5(5) . . . . ?
C9 C4 C5 Dy1 -120.9(3) . . . . ?
C9 C4 C5 C10 -2.7(4) . . . . ?
C9 C4 C5 C1 171.2(2) . . . . ?
C15 C14 C13 Dy1 69.66(19) . . . . ?
C15 C14 C13 C18 -167.0(3) . . . . ?
C15 C14 C13 C12 2.3(3) . . . . ?
C20 C15 C11 Dy1 121.1(3) . . . . ?
C20 C15 C11 C16 1.7(4) . . . . ?
C20 C15 C11 C12 -172.3(3) . . . . ?
C11 C12 C13 Dy1 -68.63(19) . . . . ?
C11 C12 C13 C18 167.5(3) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C22 N2 C21 N1 -0.5(3) . . . . ?
C22 N2 C21 C21 178.8(3) . . . 3_666 ?
C19 C14 C15 Dy1 112.3(3) . . . . ?
C19 C14 C15 C20 -7.5(4) . . . . ?
C19 C14 C15 C11 179.1(3) . . . . ?
C19 C14 C13 Dy1 -111.5(3) . . . . ?
C19 C14 C13 C18 11.8(4) . . . . ?
C19 C14 C13 C12 -178.8(3) . . . . ?
C2 C1 C5 Dy1 -68.85(18) . . . . ?
C2 C1 C5 C10 174.3(2) . . . . ?
C2 C1 C5 C4 0.4(3) . . . . ?
C13 C14 C15 Dy1 -68.80(19) . . . . ?
C13 C14 C15 C20 171.4(2) . . . . ?
C13 C14 C15 C11 -2.0(3) . . . . ?
C13 C12 C11 Dy1 67.91(19) . . . . ?
C13 C12 C11 C16 -173.7(2) . . . . ?
C13 C12 C11 C15 0.5(3) . . . . ?
C8 C3 C2 Dy1 124.7(3) . . . . ?
C8 C3 C2 C1 -168.2(2) . . . . ?
C8 C3 C2 C7 6.3(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_fb_gdbim_cell2_corr2
_database_code_depnum_ccdc_archive 'CCDC 2251267'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Department of Chemistry, Michigan State University, East Lansing, USA
United States of America
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H64 Gd2 N4'
_chemical_formula_sum            'C46 H64 Gd2 N4'
_chemical_formula_weight         987.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H64N4Gd2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9387(4)
_cell_length_b                   12.0097(3)
_cell_length_c                   15.8069(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.384(4)
_cell_angle_gamma                90
_cell_volume                     2124.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.9770
_cell_measurement_theta_min      4.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.228
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.0190
0 -2 -1 0.0268
2 -1 0 0.0758
1 0 2 0.0349
-1 0 -2 0.0376
1 1 -3 0.0289
-1 -1 3 0.0271
-4 -1 10 0.0252
0 1 3 0.0148
1 3 -2 0.0189
0 1 -1 0.0187
0 -1 1 0.0294
2 3 -3 0.0241
1 3 -3 0.0174
-1 3 -3 0.0201
1 -2 -4 0.0375
0 -1 4 0.0204

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0024 1.9985 0.9916 -0.2724 -0.0265 -0.0405
-0.0024 -1.9985 -0.9916 0.2724 0.0265 0.0405
2.0022 -0.9996 -0.0069 0.1145 -0.2807 -0.0199
1.0042 0.0010 1.9889 -0.0493 -0.2128 -0.1848
-1.0042 -0.0010 -1.9889 0.0493 0.2128 0.1848
0.9974 0.9965 -2.9980 -0.0646 -0.0192 0.3125
-0.9974 -0.9965 2.9980 0.0646 0.0192 -0.3125
-4.2001 -0.8914 9.9577 -0.0839 0.1992 -0.9764
0.0048 1.0009 2.9879 -0.1912 -0.1072 -0.2555
0.9997 2.9950 -2.0065 -0.3370 -0.0456 0.2720
-0.0010 0.9982 -0.9995 -0.1032 0.0432 0.1209
0.0010 -0.9982 0.9995 0.1032 -0.0432 -0.1209
1.9996 2.9940 -3.0082 -0.3204 -0.1456 0.3696
0.9982 2.9943 -3.0034 -0.3150 -0.0080 0.3661
-1.0044 2.9950 -2.9938 -0.3044 0.2671 0.3593
0.9946 -2.0009 -3.9869 0.3330 0.0017 0.3262
0.0054 -0.9962 3.9901 0.0373 -0.1560 -0.4032

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9939
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.296
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -23.00   0.50    0.60    --    0.00  77.00 -30.00   50
  2  ω    -27.00  -1.00   0.50    0.60    --    0.00 110.00  45.00   52
  3  ω    -17.00  15.00   0.50    2.41    --  -56.08  15.00 -90.00   64
  4  ω    -13.00  24.00   0.50    2.41    --  -56.08  15.00 -60.00   74
  5  ω    -23.00   8.00   0.50    2.41    --  -56.08  15.00 -30.00   62
  6  ω    -58.00 -28.00   0.50    2.41    -- -106.00  50.00  60.00   60
  7  ω    -81.00 -55.00   0.50    2.41    --  -56.08 110.00  45.00   52
  8  ω    -58.00 -33.00   0.50    2.41    -- -106.00  50.00 -90.00   50
  9  ω    -50.00 -23.00   0.50    2.41    -- -106.00  50.00-150.00   54
 10  ω    -36.00  19.00   0.50    2.41    --  -56.08  30.00-180.00  110
 11  ω    -15.00  37.00   0.50    0.60    --    0.00 -57.00-180.00  104
 12  ω     45.00 108.00   0.50    2.41    --   56.08-110.00 -49.00  126
 13  ω     52.00 106.00   0.50    2.41    --  112.15-110.00 -49.00  108
 14  ω     65.00  98.00   0.50    2.41    --  112.15 -77.00 -30.00   66
 15  ω     41.00  67.00   0.50    2.41    --  112.15 -63.00 -60.00   52
 16  ω     27.00  52.00   0.50    2.41    --  112.15 -50.00 -90.00   50
 17  ω     21.00  46.00   0.50    2.41    --  112.15 -77.00 -30.00   50
 18  ω     31.00  56.00   0.50    2.41    --  112.15 -50.00 -30.00   50
 19  ω     26.00  73.00   0.50    2.41    --  112.15 -63.00 -30.00   94
 20  ω     27.00  52.00   0.50    2.41    --  112.15 -50.00  90.00   50
 21  ω     27.00  52.00   0.50    2.41    --  112.15 -50.00 150.00   50
 22  ω      1.00  27.00   0.50    2.41    --   56.08  45.00  60.00   52
 23  ω      2.00  27.00   0.50    2.41    --   56.08  45.00   0.00   50
 24  ω      1.00  27.00   0.50    2.41    --   56.08  45.00 -30.00   52
 25  ω      2.00  28.00   0.50    2.41    --   56.08  45.00-120.00   52
 26  ω    105.00 145.00   0.50    2.41    --  112.15 110.00  45.00   80
 27  ω     85.00 145.00   0.50    2.41    --  112.15 178.00 150.00  120
 28  ω    126.00 171.00   0.50    2.41    --  112.15  50.00-180.00   90
 29  ω     23.00  48.00   0.50    0.60    --    0.00 -77.00 120.00   50
 30  ω   -103.00 -78.00   0.50    0.60    --    0.00-178.00 -30.00   50
 31  ω   -148.00 -99.00   0.50    2.41    --  -56.08-110.00 -49.00   98
 32  ω   -144.00-119.00   0.50    2.41    --  -56.08-125.00  30.00   50
 33  ω   -151.00-126.00   0.50    2.41    --  -56.08 -77.00  60.00   50
 34  ω   -167.00 -83.00   0.50    2.41    -- -106.00-110.00 -49.00  168
 35  ω   -152.00-127.00   0.50    2.41    --  -56.08 -77.00-150.00   50
 36  ω   -172.00-127.00   0.50    2.41    -- -106.00 -63.00   0.00   90
 37  ω   -141.00-115.00   0.50    2.41    -- -106.00 -37.00  60.00   52
 38  ω   -158.00-130.00   0.50    2.41    -- -106.00 -91.00  30.00   56
 39  ω   -175.00-129.00   0.50    2.41    -- -106.00 -50.00  90.00   92
 40  ω   -177.00-151.00   0.50    2.41    -- -106.00 -37.00  60.00   52
 41  ω   -177.00-141.00   0.50    2.41    -- -106.00 -77.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054776000
_diffrn_orient_matrix_UB_12      -0.1254118000
_diffrn_orient_matrix_UB_13      -0.0219582000
_diffrn_orient_matrix_UB_21      -0.1375692000
_diffrn_orient_matrix_UB_22      0.0055448000
_diffrn_orient_matrix_UB_23      -0.0375280000
_diffrn_orient_matrix_UB_31      0.0029829000
_diffrn_orient_matrix_UB_32      0.0265851000
_diffrn_orient_matrix_UB_33      -0.0944142000
_diffrn_oxdiff_digest_frames     
;
01907c7d6ae80918db4ef03ba2977b45f10285496d8
;
_diffrn_oxdiff_digest_hkl        
;
011b8b685713049f4558977d67788b2ec14e7b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3565
_reflns_number_total             3950
_reflns_odcompleteness_completeness 99.55
_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 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.042
_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)+(0.0374P)²+1.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C16(H16A,H16B,
 H16C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
;
_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
Gd1 Gd 0.70927(2) 0.48503(2) 0.68154(2) 0.02058(8) Uani 1 1 d . . . . .
N1 N 0.5213(2) 0.5802(2) 0.60386(17) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.3616(2) 0.5817(2) 0.47285(17) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.3411(3) 0.6553(3) 0.5334(2) 0.0239(7) Uani 1 1 d . . . . .
H22 H 0.2713 0.6994 0.5221 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5778(3) 0.3126(3) 0.6985(2) 0.0247(7) Uani 1 1 d . . . . .
C11 C 0.5727(3) 0.3909(3) 0.7641(2) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.4705(3) 0.5406(3) 0.5191(2) 0.0204(6) Uani 1 1 d . . . . .
C13 C 0.6972(3) 0.2708(3) 0.7263(2) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.8372(3) 0.6651(3) 0.7513(2) 0.0304(8) Uani 1 1 d . . . . .
C15 C 0.6873(3) 0.3969(3) 0.8325(2) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.8610(3) 0.6018(3) 0.6221(2) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.8026(3) 0.6824(3) 0.6569(2) 0.0280(8) Uani 1 1 d . . . . .
C23 C 0.4365(3) 0.6546(3) 0.6114(2) 0.0253(7) Uani 1 1 d . . . . .
H23 H 0.4440 0.6982 0.6633 0.030 Uiso 1 1 calc R . . . .
C14 C 0.7635(3) 0.3217(3) 0.8093(2) 0.0265(7) Uani 1 1 d . . . . .
C17 C 0.4767(3) 0.2746(3) 0.6168(2) 0.0313(8) Uani 1 1 d . . . . .
H17A H 0.4190 0.3353 0.5949 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.4373 0.2105 0.6327 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.5078 0.2531 0.5694 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.9334(3) 0.5356(3) 0.6952(2) 0.0300(8) Uani 1 1 d . . . . .
C19 C 0.8864(3) 0.2840(3) 0.8687(3) 0.0369(9) Uani 1 1 d . . . . .
H19A H 0.9400 0.2841 0.8338 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.8815 0.2086 0.8908 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.9174 0.3349 0.9201 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.9964(4) 0.5462(4) 0.8711(3) 0.0434(10) Uani 1 1 d . . . . .
H9A H 0.9465 0.5454 0.9089 0.065 Uiso 1 1 calc GR . . . .
H9B H 1.0602 0.6014 0.8945 0.065 Uiso 1 1 calc GR . . . .
H9C H 1.0316 0.4723 0.8718 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.4629(3) 0.4499(3) 0.7671(3) 0.0311(8) Uani 1 1 d . . . . .
H16A H 0.4833 0.5269 0.7870 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.4326 0.4115 0.8095 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.4014 0.4496 0.7068 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.7266(4) 0.7772(3) 0.6055(3) 0.0356(9) Uani 1 1 d . . . . .
H6A H 0.7323 0.7817 0.5452 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.7548 0.8471 0.6379 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.6432 0.7645 0.5999 0.053 Uiso 1 1 calc GR . . . .
C8 C 1.0159(4) 0.4446(4) 0.6878(3) 0.0385(9) Uani 1 1 d . . . . .
H8A H 1.0359 0.3964 0.7410 0.058 Uiso 1 1 calc GR . . . .
H8B H 1.0892 0.4776 0.6842 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.9765 0.4005 0.6333 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.7426(4) 0.1807(3) 0.6804(2) 0.0352(9) Uani 1 1 d . . . . .
H18A H 0.6970 0.1817 0.6155 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.7332 0.1081 0.7054 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.8273 0.1936 0.6903 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.7137(4) 0.4593(3) 0.9195(2) 0.0331(8) Uani 1 1 d . . . . .
H20A H 0.8004 0.4666 0.9492 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.6805 0.4186 0.9591 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.6775 0.5335 0.9071 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.9204(3) 0.5763(3) 0.7753(2) 0.0312(8) Uani 1 1 d . . . . .
C7 C 0.8567(3) 0.5928(3) 0.5255(2) 0.0316(8) Uani 1 1 d . . . . .
H7A H 0.8636 0.5144 0.5107 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.9230 0.6352 0.5184 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.7807 0.6229 0.4848 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.7950(4) 0.7313(4) 0.8153(3) 0.0460(11) Uani 1 1 d . . . . .
H10A H 0.7957 0.8108 0.8015 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.8483 0.7176 0.8775 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.7136 0.7085 0.8087 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N1 2.435(3) . ?
Gd1 N2 2.424(3) 3_666 ?
Gd1 C12 2.667(3) . ?
Gd1 C11 2.669(3) . ?
Gd1 C13 2.685(3) . ?
Gd1 C5 2.656(4) . ?
Gd1 C15 2.705(3) . ?
Gd1 C2 2.705(4) . ?
Gd1 C1 2.705(4) . ?
Gd1 C14 2.727(3) . ?
Gd1 C3 2.678(4) . ?
Gd1 C4 2.674(4) . ?
N1 C21 1.350(4) . ?
N1 C23 1.386(4) . ?
N2 Gd1 2.424(3) 3_666 ?
N2 C22 1.386(4) . ?
N2 C21 1.344(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(5) . ?
C12 C11 1.418(5) . ?
C12 C13 1.429(5) . ?
C12 C17 1.499(5) . ?
C11 C15 1.419(5) . ?
C11 C16 1.505(5) . ?
C21 C21 1.452(7) 3_666 ?
C13 C14 1.414(5) . ?
C13 C18 1.505(5) . ?
C5 C1 1.418(5) . ?
C5 C4 1.415(6) . ?
C5 C10 1.506(5) . ?
C15 C14 1.417(5) . ?
C15 C20 1.501(5) . ?
C2 C1 1.411(5) . ?
C2 C3 1.421(5) . ?
C2 C7 1.514(5) . ?
C1 C6 1.505(5) . ?
C23 H23 0.9500 . ?
C14 C19 1.510(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 C8 1.503(5) . ?
C3 C4 1.416(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C4 1.513(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
N1 Gd1 C12 86.80(10) . . ?
N1 Gd1 C11 80.38(10) . . ?
N1 Gd1 C13 117.27(10) . . ?
N1 Gd1 C5 97.06(11) . . ?
N1 Gd1 C15 105.84(10) . . ?
N1 Gd1 C2 101.08(10) . . ?
N1 Gd1 C1 82.49(10) . . ?
N1 Gd1 C14 130.58(10) . . ?
N1 Gd1 C3 130.80(10) . . ?
N1 Gd1 C4 127.74(11) . . ?
N2 Gd1 N1 73.17(9) 3_666 . ?
N2 Gd1 C12 80.39(10) 3_666 . ?
N2 Gd1 C11 107.10(10) 3_666 . ?
N2 Gd1 C13 85.20(10) 3_666 . ?
N2 Gd1 C5 129.47(10) 3_666 . ?
N2 Gd1 C15 130.65(10) 3_666 . ?
N2 Gd1 C2 82.10(10) 3_666 . ?
N2 Gd1 C1 99.29(10) 3_666 . ?
N2 Gd1 C14 114.67(10) 3_666 . ?
N2 Gd1 C3 98.30(10) 3_666 . ?
N2 Gd1 C4 128.65(10) 3_666 . ?
C12 Gd1 C11 30.81(10) . . ?
C12 Gd1 C13 30.96(10) . . ?
C12 Gd1 C15 50.69(10) . . ?
C12 Gd1 C2 157.80(11) . . ?
C12 Gd1 C1 168.87(11) . . ?
C12 Gd1 C14 50.46(10) . . ?
C12 Gd1 C3 140.72(11) . . ?
C12 Gd1 C4 137.45(10) . . ?
C11 Gd1 C13 50.78(11) . . ?
C11 Gd1 C15 30.62(10) . . ?
C11 Gd1 C2 170.62(10) . . ?
C11 Gd1 C1 142.59(11) . . ?
C11 Gd1 C14 50.28(10) . . ?
C11 Gd1 C3 145.10(11) . . ?
C11 Gd1 C4 121.42(10) . . ?
C13 Gd1 C15 50.38(10) . . ?
C13 Gd1 C2 133.79(11) . . ?
C13 Gd1 C1 160.08(11) . . ?
C13 Gd1 C14 30.28(10) . . ?
C5 Gd1 C12 149.77(11) . . ?
C5 Gd1 C11 120.20(11) . . ?
C5 Gd1 C13 138.30(11) . . ?
C5 Gd1 C15 99.85(11) . . ?
C5 Gd1 C2 50.51(11) . . ?
C5 Gd1 C1 30.67(10) . . ?
C5 Gd1 C14 108.93(11) . . ?
C5 Gd1 C3 50.79(12) . . ?
C5 Gd1 C4 30.80(12) . . ?
C15 Gd1 C2 142.36(10) . . ?
C15 Gd1 C14 30.25(10) . . ?
C2 Gd1 C14 127.99(11) . . ?
C1 Gd1 C15 129.91(10) . . ?
C1 Gd1 C2 30.24(11) . . ?
C1 Gd1 C14 137.21(11) . . ?
C3 Gd1 C13 109.85(11) . . ?
C3 Gd1 C15 114.77(11) . . ?
C3 Gd1 C2 30.61(10) . . ?
C3 Gd1 C1 50.41(11) . . ?
C3 Gd1 C14 97.51(11) . . ?
C4 Gd1 C13 111.93(11) . . ?
C4 Gd1 C15 91.95(10) . . ?
C4 Gd1 C2 50.50(10) . . ?
C4 Gd1 C1 50.53(11) . . ?
C4 Gd1 C14 87.12(11) . . ?
C4 Gd1 C3 30.68(11) . . ?
C21 N1 Gd1 110.6(2) . . ?
C21 N1 C23 102.9(3) . . ?
C23 N1 Gd1 146.2(2) . . ?
C22 N2 Gd1 145.4(2) . 3_666 ?
C21 N2 Gd1 111.0(2) . 3_666 ?
C21 N2 C22 103.2(3) . . ?
N2 C22 H22 125.4 . . ?
C23 C22 N2 109.2(3) . . ?
C23 C22 H22 125.4 . . ?
C11 C12 Gd1 74.65(19) . . ?
C11 C12 C13 107.5(3) . . ?
C11 C12 C17 127.3(3) . . ?
C13 C12 Gd1 75.2(2) . . ?
C13 C12 C17 125.2(3) . . ?
C17 C12 Gd1 118.4(2) . . ?
C12 C11 Gd1 74.54(19) . . ?
C12 C11 C15 108.3(3) . . ?
C12 C11 C16 126.6(3) . . ?
C15 C11 Gd1 76.11(19) . . ?
C15 C11 C16 124.8(3) . . ?
C16 C11 Gd1 120.2(2) . . ?
N1 C21 C21 122.3(4) . 3_666 ?
N2 C21 N1 115.2(3) . . ?
N2 C21 C21 122.5(4) . 3_666 ?
C12 C13 Gd1 73.83(19) . . ?
C12 C13 C18 126.3(3) . . ?
C14 C13 Gd1 76.5(2) . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 C18 125.4(3) . . ?
C18 C13 Gd1 120.1(2) . . ?
C1 C5 Gd1 76.6(2) . . ?
C1 C5 C10 125.9(4) . . ?
C4 C5 Gd1 75.3(2) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 C10 125.8(3) . . ?
C10 C5 Gd1 115.5(2) . . ?
C11 C15 Gd1 73.27(18) . . ?
C11 C15 C20 124.2(3) . . ?
C14 C15 Gd1 75.73(19) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 C20 127.3(3) . . ?
C20 C15 Gd1 124.0(2) . . ?
C1 C2 Gd1 74.9(2) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C7 126.5(3) . . ?
C3 C2 Gd1 73.6(2) . . ?
C3 C2 C7 125.3(3) . . ?
C7 C2 Gd1 121.5(2) . . ?
C5 C1 Gd1 72.8(2) . . ?
C5 C1 C6 125.4(3) . . ?
C2 C1 Gd1 74.9(2) . . ?
C2 C1 C5 107.9(3) . . ?
C2 C1 C6 126.5(3) . . ?
C6 C1 Gd1 122.6(2) . . ?
N1 C23 H23 125.3 . . ?
C22 C23 N1 109.5(3) . . ?
C22 C23 H23 125.3 . . ?
C13 C14 Gd1 73.22(19) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 C19 123.8(3) . . ?
C15 C14 Gd1 74.02(19) . . ?
C15 C14 C19 127.1(3) . . ?
C19 C14 Gd1 127.2(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 Gd1 75.8(2) . . ?
C2 C3 C8 125.0(3) . . ?
C8 C3 Gd1 119.5(3) . . ?
C4 C3 Gd1 74.5(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 126.9(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 Gd1 73.9(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 124.6(4) . . ?
C3 C4 Gd1 74.8(2) . . ?
C3 C4 C9 126.7(4) . . ?
C9 C4 Gd1 125.3(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 N1 C21 N2 175.0(2) . . . . ?
Gd1 N1 C21 C21 -4.9(5) . . . 3_666 ?
Gd1 N1 C23 C22 -172.2(3) . . . . ?
Gd1 N2 C22 C23 -171.0(3) 3_666 . . . ?
Gd1 N2 C21 N1 175.0(2) 3_666 . . . ?
Gd1 N2 C21 C21 -5.1(5) 3_666 . . 3_666 ?
Gd1 C12 C11 C15 -69.3(2) . . . . ?
Gd1 C12 C11 C16 116.4(3) . . . . ?
Gd1 C12 C13 C14 69.5(2) . . . . ?
Gd1 C12 C13 C18 -115.7(4) . . . . ?
Gd1 C11 C15 C14 -68.5(2) . . . . ?
Gd1 C11 C15 C20 120.1(3) . . . . ?
Gd1 C13 C14 C15 66.3(2) . . . . ?
Gd1 C13 C14 C19 -123.9(3) . . . . ?
Gd1 C5 C1 C2 -67.2(3) . . . . ?
Gd1 C5 C1 C6 118.2(3) . . . . ?
Gd1 C5 C4 C3 67.7(3) . . . . ?
Gd1 C5 C4 C9 -122.1(4) . . . . ?
Gd1 C15 C14 C13 -65.8(2) . . . . ?
Gd1 C15 C14 C19 124.9(4) . . . . ?
Gd1 C2 C1 C5 65.8(2) . . . . ?
Gd1 C2 C1 C6 -119.7(4) . . . . ?
Gd1 C2 C3 C8 116.3(4) . . . . ?
Gd1 C2 C3 C4 -68.1(3) . . . . ?
Gd1 C3 C4 C5 -67.1(3) . . . . ?
Gd1 C3 C4 C9 123.0(4) . . . . ?
N2 C22 C23 N1 -0.2(4) . . . . ?
C22 N2 C21 N1 0.6(4) . . . . ?
C22 N2 C21 C21 -179.5(4) . . . 3_666 ?
C12 C11 C15 Gd1 68.2(2) . . . . ?
C12 C11 C15 C14 -0.2(4) . . . . ?
C12 C11 C15 C20 -171.7(3) . . . . ?
C12 C13 C14 Gd1 -67.7(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 C19 168.3(3) . . . . ?
C11 C12 C13 Gd1 -68.3(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C13 C18 176.0(3) . . . . ?
C11 C15 C14 Gd1 66.8(2) . . . . ?
C11 C15 C14 C13 1.0(4) . . . . ?
C11 C15 C14 C19 -168.3(3) . . . . ?
C21 N1 C23 C22 0.5(4) . . . . ?
C21 N2 C22 C23 -0.2(4) . . . . ?
C13 C12 C11 Gd1 68.6(2) . . . . ?
C13 C12 C11 C15 -0.6(4) . . . . ?
C13 C12 C11 C16 -174.9(3) . . . . ?
C2 C3 C4 Gd1 69.0(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C9 -168.0(4) . . . . ?
C1 C5 C4 Gd1 -70.2(3) . . . . ?
C1 C5 C4 C3 -2.4(4) . . . . ?
C1 C5 C4 C9 167.7(3) . . . . ?
C1 C2 C3 Gd1 67.5(3) . . . . ?
C1 C2 C3 C8 -176.2(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C23 N1 C21 N2 -0.7(4) . . . . ?
C23 N1 C21 C21 179.4(4) . . . 3_666 ?
C17 C12 C11 Gd1 -114.3(3) . . . . ?
C17 C12 C11 C15 176.5(3) . . . . ?
C17 C12 C11 C16 2.2(6) . . . . ?
C17 C12 C13 Gd1 114.6(3) . . . . ?
C17 C12 C13 C14 -175.9(3) . . . . ?
C17 C12 C13 C18 -1.2(6) . . . . ?
C3 C2 C1 Gd1 -66.7(3) . . . . ?
C3 C2 C1 C5 -0.9(4) . . . . ?
C3 C2 C1 C6 173.6(3) . . . . ?
C16 C11 C15 Gd1 -117.4(3) . . . . ?
C16 C11 C15 C14 174.2(3) . . . . ?
C16 C11 C15 C20 2.8(5) . . . . ?
C8 C3 C4 Gd1 -115.5(4) . . . . ?
C8 C3 C4 C5 177.3(4) . . . . ?
C8 C3 C4 C9 7.4(7) . . . . ?
C18 C13 C14 Gd1 117.5(4) . . . . ?
C18 C13 C14 C15 -176.2(3) . . . . ?
C18 C13 C14 C19 -6.5(6) . . . . ?
C20 C15 C14 Gd1 -122.1(4) . . . . ?
C20 C15 C14 C13 172.1(3) . . . . ?
C20 C15 C14 C19 2.8(6) . . . . ?
C4 C5 C1 Gd1 69.3(3) . . . . ?
C4 C5 C1 C2 2.1(4) . . . . ?
C4 C5 C1 C6 -172.5(3) . . . . ?
C7 C2 C1 Gd1 118.2(3) . . . . ?
C7 C2 C1 C5 -176.0(3) . . . . ?
C7 C2 C1 C6 -1.5(6) . . . . ?
C7 C2 C3 Gd1 -117.3(3) . . . . ?
C7 C2 C3 C8 -1.0(6) . . . . ?
C7 C2 C3 C4 174.6(3) . . . . ?
C10 C5 C1 Gd1 -111.9(4) . . . . ?
C10 C5 C1 C2 -179.1(4) . . . . ?
C10 C5 C1 C6 6.3(6) . . . . ?
C10 C5 C4 Gd1 111.0(4) . . . . ?
C10 C5 C4 C3 178.8(4) . . . . ?
C10 C5 C4 C9 -11.0(6) . . . . ?

_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 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.714
