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

data_average
_database_code_depnum_ccdc_archive 'CCDC 1997167'
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
sdemir@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 Dy2 N4, C18 H36 K N2 O6, 3(C4 H8 O)'
_chemical_formula_sum            'C84 H128 Dy2 K N6 O9'
_chemical_formula_weight         1730.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C73H104Dy1K1N4O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0586(2)
_cell_length_b                   18.1083(3)
_cell_length_c                   18.9686(2)
_cell_angle_alpha                81.4010(10)
_cell_angle_beta                 80.9190(10)
_cell_angle_gamma                74.9370(10)
_cell_volume                     4249.30(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54475
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4650
_cell_measurement_theta_min      1.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'used as recieved'
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73354
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76 -25.75  399
  2  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76  34.25  399
  3  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76  94.25  399
  4  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76 154.25  399
  5  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76-145.75  399
  6  ω    -53.75 145.75   0.50   45.54    --  -28.00  73.76 -85.75  399
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0358751000
_diffrn_orient_matrix_UB_12      0.0369137000
_diffrn_orient_matrix_UB_13      -0.0022198000
_diffrn_orient_matrix_UB_21      0.0397114000
_diffrn_orient_matrix_UB_22      0.0162429000
_diffrn_orient_matrix_UB_23      0.0086666000
_diffrn_orient_matrix_UB_31      0.0187056000
_diffrn_orient_matrix_UB_32      0.0063667000
_diffrn_orient_matrix_UB_33      -0.0370507000
_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                15886
_reflns_number_total             17324
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.109
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17324
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+24.6987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C78 \\sim C78-C79 \\sim C79-C80
 with sigma of 0.02
 C78-C80 \\sim C77-C79
 with sigma of 0.04
 O8-C77 \\sim O8-C80
 with sigma of 0.02
 O8-C78 \\sim O8-C79
 with sigma of 0.04
 O9-C1B \\sim O9-C1C
 with sigma of 0.04
 C1B-C1D \\sim C1A-C1C
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D
 with sigma of 0.02
 O9-C1A \\sim O9-C1D
 with sigma of 0.02
 O10-C1E \\sim O10-C1H
 with sigma of 0.02
 C1E-C1F \\sim C1F-C1G \\sim C1G-C1H
 with sigma of 0.02
 O10-C1F \\sim O10-C1G
 with sigma of 0.04
 C1F-C1H \\sim C1E-C1G
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O8 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O9 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O10 \\sim C1E \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uiso(O10) = Uiso(O9)
Uiso(C1G) = Uiso(C1C)
4. Rigid body (RIGU) restrains
 O8, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C1E, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O10)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=
 Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=1-FVAR(1)
 Sof(O9)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=FVAR(1)
6.a Free rotating group:
 O8(C77,C78,C79,C80), O9(C1A,C1B,C1C,C1D), O10(C1E,C1F,C1G,C1H)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
  C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1G(H1GA,
 H1GB), C1H(H1HA,H1HB)
6.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6AA(H6AA,H6AB,H6AC), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
  C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_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 0.68737(2) 0.14079(2) 0.29471(2) 0.02147(7) Uani 1 1 d . . . . .
Dy2 Dy 1.05094(2) 0.26416(2) 0.12140(2) 0.02311(7) Uani 1 1 d . . . . .
N1 N 0.8742(3) 0.1260(2) 0.2849(2) 0.0230(9) Uani 1 1 d . . . . .
N2 N 1.0149(3) 0.1651(2) 0.2105(2) 0.0248(9) Uani 1 1 d . . . . .
N3 N 0.8626(3) 0.2812(2) 0.1316(2) 0.0245(9) Uani 1 1 d . . . . .
N4 N 0.7229(3) 0.2392(2) 0.2037(2) 0.0233(9) Uani 1 1 d . . . . .
C1 C 0.7437(5) 0.0424(4) 0.1959(3) 0.0342(13) Uani 1 1 d . . . . .
C2 C 0.6386(5) 0.0855(3) 0.1850(3) 0.0324(12) Uani 1 1 d . . . . .
C3 C 0.5675(4) 0.0650(3) 0.2442(3) 0.0297(11) Uani 1 1 d . . . . .
C4 C 0.6285(5) 0.0086(3) 0.2917(3) 0.0296(11) Uani 1 1 d . . . . .
C5 C 0.7365(5) -0.0048(3) 0.2634(3) 0.0301(11) Uani 1 1 d . . . . .
C6 C 0.8424(6) 0.0423(5) 0.1446(4) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.840087 0.093499 0.121508 0.097 Uiso 1 1 calc R U . . .
H6B H 0.846991 0.008629 0.108942 0.097 Uiso 1 1 calc R U . . .
H6C H 0.903733 0.024512 0.170064 0.097 Uiso 1 1 calc R U . . .
C6AA C 0.9138(5) 0.3484(4) 0.2834(3) 0.0410(14) Uani 1 1 d . . . . .
H6AA H 0.849491 0.360482 0.261068 0.061 Uiso 1 1 calc R U . . .
H6AB H 0.907220 0.384049 0.317559 0.061 Uiso 1 1 calc R U . . .
H6AC H 0.925078 0.297013 0.307639 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6075(8) 0.1370(4) 0.1182(4) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.543318 0.175402 0.130084 0.086 Uiso 1 1 calc R U . . .
H7B H 0.595299 0.106857 0.084200 0.086 Uiso 1 1 calc R U . . .
H7C H 0.663947 0.161523 0.097651 0.086 Uiso 1 1 calc R U . . .
C8 C 0.4475(5) 0.0901(5) 0.2493(4) 0.0525(18) Uani 1 1 d . . . . .
H8A H 0.416919 0.076667 0.297497 0.079 Uiso 1 1 calc R U . . .
H8B H 0.422940 0.064759 0.216632 0.079 Uiso 1 1 calc R U . . .
H8C H 0.426006 0.144800 0.237147 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5853(7) -0.0416(4) 0.3536(4) 0.0544(19) Uani 1 1 d . . . . .
H9A H 0.619783 -0.042344 0.394956 0.082 Uiso 1 1 calc R U . . .
H9B H 0.598986 -0.092971 0.341039 0.082 Uiso 1 1 calc R U . . .
H9C H 0.509712 -0.021459 0.364480 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8254(6) -0.0633(4) 0.2950(5) 0.0545(19) Uani 1 1 d . . . . .
H10A H 0.892412 -0.052253 0.273971 0.082 Uiso 1 1 calc R U . . .
H10B H 0.824046 -0.113532 0.285294 0.082 Uiso 1 1 calc R U . . .
H10C H 0.816974 -0.061713 0.345960 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6249(4) 0.2583(3) 0.3766(3) 0.0293(11) Uani 1 1 d . . . . .
C12 C 0.5312(4) 0.2330(3) 0.3761(3) 0.0307(12) Uani 1 1 d . . . . .
C13 C 0.5448(4) 0.1579(3) 0.4143(3) 0.0295(11) Uani 1 1 d . . . . .
C14 C 0.6484(4) 0.1364(3) 0.4365(3) 0.0287(11) Uani 1 1 d . . . . .
C15 C 0.6970(4) 0.1987(3) 0.4140(3) 0.0288(11) Uani 1 1 d . . . . .
C16 C 0.6391(6) 0.3372(3) 0.3477(4) 0.0416(14) Uani 1 1 d . . . . .
H16A H 0.702839 0.344008 0.362316 0.062 Uiso 1 1 calc R U . . .
H16B H 0.578517 0.375092 0.366199 0.062 Uiso 1 1 calc R U . . .
H16C H 0.644930 0.342975 0.296222 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4299(5) 0.2806(4) 0.3476(4) 0.0446(15) Uani 1 1 d . . . . .
H17A H 0.446421 0.320606 0.311768 0.067 Uiso 1 1 calc R U . . .
H17B H 0.380771 0.303132 0.386281 0.067 Uiso 1 1 calc R U . . .
H17C H 0.398096 0.248250 0.326633 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4555(5) 0.1172(4) 0.4399(3) 0.0403(14) Uani 1 1 d . . . . .
H18A H 0.412149 0.123000 0.402107 0.060 Uiso 1 1 calc R U . . .
H18B H 0.412291 0.139287 0.480966 0.060 Uiso 1 1 calc R U . . .
H18C H 0.485654 0.063487 0.452978 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6934(5) 0.0622(3) 0.4813(3) 0.0374(13) Uani 1 1 d . . . . .
H19A H 0.636463 0.045807 0.512904 0.056 Uiso 1 1 calc R U . . .
H19B H 0.744064 0.070255 0.509134 0.056 Uiso 1 1 calc R U . . .
H19C H 0.728352 0.023320 0.450277 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8030(5) 0.2035(4) 0.4325(3) 0.0361(13) Uani 1 1 d . . . . .
H20A H 0.843542 0.152784 0.447593 0.054 Uiso 1 1 calc R U . . .
H20B H 0.791218 0.235215 0.470677 0.054 Uiso 1 1 calc R U . . .
H20C H 0.841850 0.225504 0.390969 0.054 Uiso 1 1 calc R U . . .
C21 C 1.1155(4) 0.1470(3) 0.0386(3) 0.0279(11) Uani 1 1 d . . . . .
C22 C 1.2060(4) 0.1769(3) 0.0376(3) 0.0298(11) Uani 1 1 d . . . . .
C23 C 1.1874(4) 0.2515(3) -0.0001(3) 0.0303(12) Uani 1 1 d . . . . .
C24 C 1.0834(5) 0.2689(3) -0.0213(3) 0.0303(11) Uani 1 1 d . . . . .
C25 C 1.0395(4) 0.2037(3) 0.0022(3) 0.0296(11) Uani 1 1 d . . . . .
C26 C 1.1082(6) 0.0668(4) 0.0661(4) 0.0441(15) Uani 1 1 d . . . . .
H26A H 1.125333 0.055059 0.114566 0.066 Uiso 1 1 calc R U . . .
H26B H 1.157578 0.031570 0.036355 0.066 Uiso 1 1 calc R U . . .
H26C H 1.036814 0.062178 0.065204 0.066 Uiso 1 1 calc R U . . .
C27 C 1.3095(5) 0.1324(4) 0.0649(4) 0.0444(15) Uani 1 1 d . . . . .
H27A H 1.348795 0.167650 0.073200 0.067 Uiso 1 1 calc R U . . .
H27B H 1.351266 0.099805 0.029905 0.067 Uiso 1 1 calc R U . . .
H27C H 1.294416 0.101299 0.109088 0.067 Uiso 1 1 calc R U . . .
C28 C 1.2714(5) 0.2952(4) -0.0284(4) 0.0440(16) Uani 1 1 d . . . . .
H28A H 1.238523 0.344992 -0.050863 0.066 Uiso 1 1 calc R U . . .
H28B H 1.323092 0.267357 -0.062908 0.066 Uiso 1 1 calc R U . . .
H28C H 1.306188 0.301108 0.010665 0.066 Uiso 1 1 calc R U . . .
C29 C 1.0293(6) 0.3409(4) -0.0648(3) 0.0452(16) Uani 1 1 d . . . . .
H29A H 0.965198 0.366220 -0.037078 0.068 Uiso 1 1 calc R U . . .
H29B H 1.011610 0.327689 -0.107807 0.068 Uiso 1 1 calc R U . . .
H29C H 1.076616 0.374797 -0.077445 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9361(5) 0.1952(4) -0.0161(4) 0.0415(14) Uani 1 1 d . . . . .
H30A H 0.904528 0.164339 0.022501 0.062 Uiso 1 1 calc R U . . .
H30B H 0.949158 0.170698 -0.059319 0.062 Uiso 1 1 calc R U . . .
H30C H 0.888323 0.245091 -0.023394 0.062 Uiso 1 1 calc R U . . .
C32 C 1.1149(5) 0.3126(3) 0.2308(3) 0.0316(12) Uani 1 1 d . . . . .
C33 C 1.1785(4) 0.3384(3) 0.1686(3) 0.0306(12) Uani 1 1 d . . . . .
C34 C 1.1095(4) 0.3951(3) 0.1260(3) 0.0282(11) Uani 1 1 d . . . . .
C35 C 1.0043(4) 0.4047(3) 0.1617(3) 0.0273(11) Uani 1 1 d . . . . .
C36 C 1.0080(4) 0.3543(3) 0.2265(3) 0.0287(11) Uani 1 1 d . . . . .
C37 C 1.1558(6) 0.2593(4) 0.2944(3) 0.0449(15) Uani 1 1 d . . . . .
H37A H 1.105963 0.228692 0.314279 0.067 Uiso 1 1 calc R U . . .
H37B H 1.163908 0.289005 0.330230 0.067 Uiso 1 1 calc R U . . .
H37C H 1.223773 0.226255 0.279461 0.067 Uiso 1 1 calc R U . . .
C38 C 1.2983(5) 0.3169(4) 0.1574(4) 0.0458(16) Uani 1 1 d . . . . .
H38A H 1.323049 0.263007 0.152311 0.069 Uiso 1 1 calc R U . . .
H38B H 1.325149 0.327879 0.197927 0.069 Uiso 1 1 calc R U . . .
H38C H 1.323294 0.346153 0.114639 0.069 Uiso 1 1 calc R U . . .
C39 C 1.1418(6) 0.4480(4) 0.0622(3) 0.0422(15) Uani 1 1 d . . . . .
H39A H 1.217017 0.430893 0.047247 0.063 Uiso 1 1 calc R U . . .
H39B H 1.126280 0.499356 0.075237 0.063 Uiso 1 1 calc R U . . .
H39C H 1.102736 0.447509 0.023551 0.063 Uiso 1 1 calc R U . . .
C40 C 0.9065(5) 0.4634(4) 0.1395(4) 0.0396(14) Uani 1 1 d . . . . .
H40A H 0.913962 0.474391 0.088061 0.059 Uiso 1 1 calc R U . . .
H40B H 0.898686 0.509748 0.160677 0.059 Uiso 1 1 calc R U . . .
H40C H 0.844506 0.443318 0.155453 0.059 Uiso 1 1 calc R U . . .
C41 C 0.9693(4) 0.0842(3) 0.3079(3) 0.0219(10) Uani 1 1 d . . . . .
C42 C 0.9901(4) 0.0288(3) 0.3672(3) 0.0299(11) Uani 1 1 d . . . . .
H42 H 0.934386 0.014062 0.398229 0.036 Uiso 1 1 calc R U . . .
C43 C 1.0952(5) -0.0037(3) 0.3787(3) 0.0355(13) Uani 1 1 d . . . . .
H43 H 1.109524 -0.040605 0.417897 0.043 Uiso 1 1 calc R U . . .
C44 C 1.1797(5) 0.0173(3) 0.3336(3) 0.0363(13) Uani 1 1 d . . . . .
H44 H 1.249396 -0.005418 0.343029 0.044 Uiso 1 1 calc R U . . .
C45 C 1.1610(4) 0.0726(3) 0.2737(3) 0.0325(12) Uani 1 1 d . . . . .
H45 H 1.217593 0.085731 0.242546 0.039 Uiso 1 1 calc R U . . .
C46 C 1.0559(4) 0.1072(3) 0.2622(3) 0.0248(10) Uani 1 1 d . . . . .
C47 C 0.9058(4) 0.1747(3) 0.2267(3) 0.0203(9) Uani 1 1 d . . . . .
C48 C 0.8326(4) 0.2302(3) 0.1878(3) 0.0221(10) Uani 1 1 d . . . . .
C49 C 0.7662(4) 0.3249(3) 0.1099(3) 0.0232(10) Uani 1 1 d . . . . .
C50 C 0.7447(4) 0.3848(3) 0.0547(3) 0.0296(11) Uani 1 1 d . . . . .
H50 H 0.800001 0.401470 0.024978 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6375(5) 0.4193(3) 0.0451(3) 0.0306(12) Uani 1 1 d . . . . .
H51 H 0.621726 0.459570 0.008819 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5553(4) 0.3942(3) 0.0887(3) 0.0299(11) Uani 1 1 d . . . . .
H52 H 0.485070 0.417628 0.080914 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5753(4) 0.3346(3) 0.1440(3) 0.0290(11) Uani 1 1 d . . . . .
H53 H 0.519244 0.318379 0.173292 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6813(4) 0.2995(3) 0.1547(3) 0.0220(10) Uani 1 1 d . . . . .
K1 K 0.53378(10) 0.74824(7) 0.22548(6) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.4536(4) 0.6714(2) 0.1363(2) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.6247(4) 0.5896(2) 0.2142(2) 0.0399(10) Uani 1 1 d . . . . .
O3 O 0.5725(3) 0.8707(2) 0.1224(2) 0.0354(9) Uani 1 1 d . . . . .
O4 O 0.7225(3) 0.7994(3) 0.2213(2) 0.0400(10) Uani 1 1 d . . . . .
O5 O 0.3320(4) 0.8273(3) 0.2882(2) 0.0475(11) Uani 1 1 d . . . . .
O6 O 0.4864(4) 0.7339(3) 0.3760(2) 0.0489(12) Uani 1 1 d . . . . .
N5 N 0.3598(4) 0.8374(3) 0.1318(3) 0.0349(11) Uani 1 1 d . . . . .
N6 N 0.7039(5) 0.6588(3) 0.3204(3) 0.0431(13) Uani 1 1 d . . . . .
C55 C 0.3229(5) 0.7825(4) 0.0978(4) 0.0412(14) Uani 1 1 d . . . . .
H55A H 0.288650 0.809565 0.056408 0.049 Uiso 1 1 calc R U . . .
H55B H 0.269827 0.762696 0.131669 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4107(6) 0.7163(4) 0.0744(4) 0.0464(16) Uani 1 1 d . . . . .
H56A H 0.383099 0.684806 0.048582 0.056 Uiso 1 1 calc R U . . .
H56B H 0.466358 0.735208 0.042450 0.056 Uiso 1 1 calc R U . . .
C57 C 0.5190(5) 0.5986(4) 0.1202(4) 0.0423(15) Uani 1 1 d . . . . .
H57A H 0.579763 0.605522 0.085487 0.051 Uiso 1 1 calc R U . . .
H57B H 0.478483 0.571249 0.099400 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5574(6) 0.5525(4) 0.1885(4) 0.0470(16) Uani 1 1 d . . . . .
H58A H 0.496718 0.548692 0.224394 0.056 Uiso 1 1 calc R U . . .
H58B H 0.596373 0.500860 0.178868 0.056 Uiso 1 1 calc R U . . .
C59 C 0.6685(6) 0.5461(4) 0.2762(4) 0.0445(15) Uani 1 1 d . . . . .
H59A H 0.701958 0.493593 0.266416 0.053 Uiso 1 1 calc R U . . .
H59B H 0.612070 0.544942 0.315988 0.053 Uiso 1 1 calc R U . . .
C60 C 0.7497(6) 0.5826(4) 0.2954(4) 0.0491(17) Uani 1 1 d . . . . .
H60A H 0.787030 0.548679 0.332766 0.059 Uiso 1 1 calc R U . . .
H60B H 0.801814 0.587599 0.253582 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4086(5) 0.8888(4) 0.0768(3) 0.0387(14) Uani 1 1 d . . . . .
H61A H 0.352131 0.928094 0.056050 0.046 Uiso 1 1 calc R U . . .
H61B H 0.449532 0.859130 0.038698 0.046 Uiso 1 1 calc R U . . .
C62 C 0.4800(6) 0.9271(4) 0.1041(3) 0.0413(14) Uani 1 1 d . . . . .
H62A H 0.500083 0.966025 0.067391 0.050 Uiso 1 1 calc R U . . .
H62B H 0.443119 0.952035 0.145968 0.050 Uiso 1 1 calc R U . . .
C63 C 0.6508(6) 0.9061(4) 0.1393(4) 0.0435(15) Uani 1 1 d . . . . .
H63A H 0.621872 0.934655 0.180323 0.052 Uiso 1 1 calc R U . . .
H63B H 0.669416 0.941788 0.098796 0.052 Uiso 1 1 calc R U . . .
C64 C 0.7481(5) 0.8449(4) 0.1561(3) 0.0428(15) Uani 1 1 d . . . . .
H64A H 0.772378 0.812651 0.117314 0.051 Uiso 1 1 calc R U . . .
H64B H 0.805175 0.868214 0.161119 0.051 Uiso 1 1 calc R U . . .
C65 C 0.8115(5) 0.7392(4) 0.2400(4) 0.0482(16) Uani 1 1 d . . . . .
H65A H 0.873624 0.759863 0.237550 0.058 Uiso 1 1 calc R U . . .
H65B H 0.827859 0.701177 0.206241 0.058 Uiso 1 1 calc R U . . .
C66 C 0.7862(6) 0.7020(4) 0.3146(4) 0.0510(17) Uani 1 1 d . . . . .
H66A H 0.850985 0.667339 0.329938 0.061 Uiso 1 1 calc R U . . .
H66B H 0.762206 0.741522 0.346983 0.061 Uiso 1 1 calc R U . . .
C67 C 0.2692(5) 0.8829(4) 0.1767(4) 0.0455(15) Uani 1 1 d . . . . .
H67A H 0.206713 0.896846 0.151322 0.055 Uiso 1 1 calc R U . . .
H67B H 0.286416 0.930115 0.183485 0.055 Uiso 1 1 calc R U . . .
C68 C 0.2426(5) 0.8411(4) 0.2486(4) 0.0484(16) Uani 1 1 d . . . . .
H68A H 0.179481 0.871736 0.274290 0.058 Uiso 1 1 calc R U . . .
H68B H 0.228007 0.792595 0.242846 0.058 Uiso 1 1 calc R U . . .
C69 C 0.3074(6) 0.8003(5) 0.3616(4) 0.058(2) Uani 1 1 d . . . . .
H69A H 0.291718 0.750255 0.365363 0.070 Uiso 1 1 calc R U . . .
H69B H 0.244957 0.835610 0.382976 0.070 Uiso 1 1 calc R U . . .
C70 C 0.4007(7) 0.7945(5) 0.4001(4) 0.058(2) Uani 1 1 d . . . . .
H70A H 0.422454 0.842650 0.390755 0.069 Uiso 1 1 calc R U . . .
H70B H 0.381036 0.784284 0.451442 0.069 Uiso 1 1 calc R U . . .
C71 C 0.5733(7) 0.7210(5) 0.4172(4) 0.0550(19) Uani 1 1 d . . . . .
H71A H 0.548007 0.714172 0.468093 0.066 Uiso 1 1 calc R U . . .
H71B H 0.605226 0.764789 0.407872 0.066 Uiso 1 1 calc R U . . .
C72 C 0.6542(7) 0.6499(4) 0.3959(4) 0.0553(19) Uani 1 1 d . . . . .
H72A H 0.709748 0.637005 0.427230 0.066 Uiso 1 1 calc R U . . .
H72B H 0.619769 0.607489 0.402712 0.066 Uiso 1 1 calc R U . . .
O7 O 1.1693(13) 0.1723(9) 0.4921(8) 0.193(6) Uiso 1 1 d . . . . .
C73 C 1.0534(13) 0.1677(10) 0.4997(9) 0.131(5) Uiso 1 1 d . . . . .
H73A H 1.021570 0.192422 0.456679 0.157 Uiso 1 1 calc R U . . .
H73B H 1.048959 0.114365 0.507057 0.157 Uiso 1 1 calc R U . . .
C74 C 0.9998(17) 0.2054(12) 0.5591(11) 0.170(7) Uiso 1 1 d . . . . .
H74A H 0.926471 0.230599 0.551888 0.204 Uiso 1 1 calc R U . . .
H74B H 0.999916 0.169303 0.602444 0.204 Uiso 1 1 calc R U . . .
C75 C 1.056(3) 0.2585(18) 0.5638(17) 0.257(13) Uiso 1 1 d . . . . .
H75A H 1.062673 0.260633 0.613733 0.309 Uiso 1 1 calc R U . . .
H75B H 1.019558 0.309225 0.543876 0.309 Uiso 1 1 calc R U . . .
C76 C 1.1628(16) 0.2350(11) 0.5234(11) 0.154(6) Uiso 1 1 d . . . . .
H76A H 1.175614 0.276471 0.487066 0.185 Uiso 1 1 calc R U . . .
H76B H 1.216945 0.224120 0.555647 0.185 Uiso 1 1 calc R U . . .
O8 O 1.2232(11) 0.5192(8) 0.2255(7) 0.231(7) Uiso 1 1 d DG U . . .
C77 C 1.1166(13) 0.5144(7) 0.2552(8) 0.201(9) Uiso 1 1 d DG U . . .
H77A H 1.118333 0.474471 0.295516 0.241 Uiso 1 1 calc R U . . .
H77B H 1.079969 0.502612 0.219165 0.241 Uiso 1 1 calc R U . . .
C78 C 1.0598(9) 0.5933(9) 0.2797(8) 0.156(6) Uiso 1 1 d DG U . . .
H78A H 1.070374 0.595878 0.328672 0.187 Uiso 1 1 calc R U . . .
H78B H 0.983782 0.605305 0.276194 0.187 Uiso 1 1 calc R U . . .
C79 C 1.1156(12) 0.6470(6) 0.2259(8) 0.187(8) Uiso 1 1 d DG U . . .
H79A H 1.084851 0.659442 0.181036 0.224 Uiso 1 1 calc R U . . .
H79B H 1.111961 0.694305 0.245503 0.224 Uiso 1 1 calc R U . . .
C80 C 1.2306(10) 0.5979(10) 0.2159(8) 0.192(8) Uiso 1 1 d DG U . . .
H80A H 1.265397 0.610732 0.168180 0.230 Uiso 1 1 calc R U . . .
H80B H 1.271383 0.606600 0.251063 0.230 Uiso 1 1 calc R U . . .
O9 O 0.6611(18) 0.4050(11) 0.6089(10) 0.265(11) Uiso 0.651(9) 1 d DG U P A 1
C1A C 0.6988(16) 0.3952(10) 0.5347(12) 0.136(8) Uiso 0.651(9) 1 d DG U P A 1
H1AA H 0.678664 0.351720 0.521430 0.163 Uiso 0.651(9) 1 calc R U P A 1
H1AB H 0.776071 0.386247 0.526223 0.163 Uiso 0.651(9) 1 calc R U P A 1
C1B C 0.646(2) 0.4699(13) 0.4911(8) 0.182(12) Uiso 0.651(9) 1 d DG U P A 1
H1BA H 0.577494 0.467925 0.479495 0.218 Uiso 0.651(9) 1 calc R U P A 1
H1BB H 0.691741 0.480585 0.447062 0.218 Uiso 0.651(9) 1 calc R U P A 1
C1C C 0.635(2) 0.5295(9) 0.5433(13) 0.202(11) Uiso 0.651(9) 1 d DG U P A 1
H1CA H 0.700418 0.545529 0.541278 0.242 Uiso 0.651(9) 1 calc R U P A 1
H1CB H 0.577126 0.574455 0.533413 0.242 Uiso 0.651(9) 1 calc R U P A 1
C1D C 0.6082(18) 0.4842(13) 0.6158(10) 0.159(10) Uiso 0.651(9) 1 d DG U P A 1
H1DA H 0.633857 0.502230 0.653816 0.191 Uiso 0.651(9) 1 calc R U P A 1
H1DB H 0.531592 0.490249 0.627116 0.191 Uiso 0.651(9) 1 calc R U P A 1
O10 O 0.787(4) 0.453(3) 0.519(3) 0.265(11) Uiso 0.349(9) 1 d DG U P A -2
C1E C 0.777(4) 0.522(3) 0.550(3) 0.22(2) Uiso 0.349(9) 1 d DG U P A -2
H1EA H 0.749213 0.516108 0.600663 0.266 Uiso 0.349(9) 1 calc R U P A -2
H1EB H 0.729323 0.565042 0.525916 0.266 Uiso 0.349(9) 1 calc R U P A -2
C1F C 0.890(5) 0.535(3) 0.541(3) 0.24(2) Uiso 0.349(9) 1 d DG U P A -2
H1FA H 0.928088 0.509084 0.581262 0.293 Uiso 0.349(9) 1 calc R U P A -2
H1FB H 0.887862 0.589762 0.536475 0.293 Uiso 0.349(9) 1 calc R U P A -2
C1G C 0.940(3) 0.500(3) 0.471(3) 0.202(11) Uiso 0.349(9) 1 d DG U P A -2
H1GA H 0.921017 0.536044 0.429368 0.242 Uiso 0.349(9) 1 calc R U P A -2
H1GB H 1.017493 0.483938 0.468716 0.242 Uiso 0.349(9) 1 calc R U P A -2
C1H C 0.891(5) 0.431(3) 0.478(3) 0.32(3) Uiso 0.349(9) 1 d DG U P A -2
H1HA H 0.884097 0.419433 0.430873 0.386 Uiso 0.349(9) 1 calc R U P A -2
H1HB H 0.934565 0.386003 0.502651 0.386 Uiso 0.349(9) 1 calc R U P A -2


_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 N1 2.365(4) . ?
Dy1 N4 2.372(4) . ?
Dy1 C1 2.667(5) . ?
Dy1 C2 2.666(5) . ?
Dy1 C3 2.690(5) . ?
Dy1 C4 2.709(5) . ?
Dy1 C5 2.680(5) . ?
Dy1 C11 2.700(5) . ?
Dy1 C12 2.709(5) . ?
Dy1 C13 2.699(5) . ?
Dy1 C14 2.650(5) . ?
Dy1 C15 2.666(5) . ?
Dy2 N2 2.361(4) . ?
Dy2 N3 2.378(4) . ?
Dy2 C21 2.707(5) . ?
Dy2 C22 2.683(5) . ?
Dy2 C23 2.682(5) . ?
Dy2 C24 2.664(5) . ?
Dy2 C25 2.695(6) . ?
Dy2 C32 2.693(5) . ?
Dy2 C33 2.717(5) . ?
Dy2 C34 2.691(5) . ?
Dy2 C35 2.658(5) . ?
Dy2 C36 2.664(5) . ?
N1 C41 1.375(6) . ?
N1 C47 1.386(6) . ?
N2 C46 1.384(6) . ?
N2 C47 1.380(6) . ?
N3 C48 1.380(6) . ?
N3 C49 1.389(6) . ?
N4 C48 1.389(6) . ?
N4 C54 1.378(6) . ?
C1 C2 1.422(9) . ?
C1 C5 1.435(8) . ?
C1 C6 1.486(8) . ?
C2 C3 1.409(8) . ?
C2 C7 1.500(8) . ?
C3 C4 1.420(8) . ?
C3 C8 1.506(8) . ?
C4 C5 1.400(8) . ?
C4 C9 1.504(8) . ?
C5 C10 1.488(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C6AA C36 1.518(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.415(8) . ?
C11 C15 1.417(8) . ?
C11 C16 1.499(8) . ?
C12 C13 1.423(8) . ?
C12 C17 1.509(8) . ?
C13 C14 1.420(8) . ?
C13 C18 1.517(8) . ?
C14 C15 1.414(8) . ?
C14 C19 1.509(8) . ?
C15 C20 1.507(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.418(8) . ?
C21 C25 1.410(8) . ?
C21 C26 1.490(8) . ?
C22 C23 1.411(8) . ?
C22 C27 1.509(8) . ?
C23 C24 1.420(8) . ?
C23 C28 1.501(8) . ?
C24 C25 1.426(8) . ?
C24 C29 1.505(8) . ?
C25 C30 1.497(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C33 1.423(8) . ?
C32 C36 1.413(8) . ?
C32 C37 1.504(8) . ?
C33 C34 1.421(8) . ?
C33 C38 1.499(8) . ?
C34 C35 1.411(7) . ?
C34 C39 1.504(8) . ?
C35 C36 1.417(8) . ?
C35 C40 1.506(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.402(7) . ?
C41 C46 1.425(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.405(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(7) . ?
C47 C48 1.403(7) . ?
C49 C50 1.395(7) . ?
C49 C54 1.418(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.406(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.398(7) . ?
K1 O1 2.813(4) . ?
K1 O2 2.835(4) . ?
K1 O3 2.823(4) . ?
K1 O4 2.836(5) . ?
K1 O5 2.822(5) . ?
K1 O6 2.812(4) . ?
K1 N5 3.073(5) . ?
K1 N6 3.053(6) . ?
O1 C56 1.428(8) . ?
O1 C57 1.419(7) . ?
O2 C58 1.416(8) . ?
O2 C59 1.424(8) . ?
O3 C62 1.417(8) . ?
O3 C63 1.438(7) . ?
O4 C64 1.424(8) . ?
O4 C65 1.421(8) . ?
O5 C68 1.435(9) . ?
O5 C69 1.420(8) . ?
O6 C70 1.419(8) . ?
O6 C71 1.428(9) . ?
N5 C55 1.474(8) . ?
N5 C61 1.472(8) . ?
N5 C67 1.479(8) . ?
N6 C60 1.471(8) . ?
N6 C66 1.468(9) . ?
N6 C72 1.479(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.494(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.514(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.500(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.488(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.496(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.500(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.495(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.490(12) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.500(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
O7 C73 1.521(19) . ?
O7 C76 1.34(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.40(2) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.38(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.47(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O8 C77 1.4357 . ?
O8 C80 1.4363 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.5318 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.5355 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.5323 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O9 C1A 1.4366 . ?
O9 C1D 1.4361 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.5312 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.5352 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.5316 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
O10 C1E 1.4364 . ?
O10 C1H 1.4365 . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.5318 . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F C1G 1.5360 . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1G C1H 1.5325 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N4 75.40(14) . . ?
N1 Dy1 C1 82.49(16) . . ?
N1 Dy1 C2 110.03(17) . . ?
N1 Dy1 C3 132.30(16) . . ?
N1 Dy1 C4 114.14(16) . . ?
N1 Dy1 C5 85.32(16) . . ?
N1 Dy1 C11 98.50(16) . . ?
N1 Dy1 C12 128.24(16) . . ?
N1 Dy1 C13 127.61(15) . . ?
N1 Dy1 C14 97.27(16) . . ?
N1 Dy1 C15 80.81(16) . . ?
N4 Dy1 C1 88.60(17) . . ?
N4 Dy1 C2 82.51(16) . . ?
N4 Dy1 C3 107.80(16) . . ?
N4 Dy1 C4 132.70(15) . . ?
N4 Dy1 C5 119.09(16) . . ?
N4 Dy1 C11 82.74(16) . . ?
N4 Dy1 C12 96.53(16) . . ?
N4 Dy1 C13 127.00(16) . . ?
N4 Dy1 C14 131.86(16) . . ?
N4 Dy1 C15 102.19(16) . . ?
C1 Dy1 C3 50.71(17) . . ?
C1 Dy1 C4 50.33(16) . . ?
C1 Dy1 C5 31.14(18) . . ?
C1 Dy1 C11 170.70(19) . . ?
C1 Dy1 C12 149.17(18) . . ?
C1 Dy1 C13 135.48(17) . . ?
C2 Dy1 C1 30.92(19) . . ?
C2 Dy1 C3 30.50(17) . . ?
C2 Dy1 C4 50.29(16) . . ?
C2 Dy1 C5 51.05(17) . . ?
C2 Dy1 C11 143.19(18) . . ?
C2 Dy1 C12 119.59(18) . . ?
C2 Dy1 C13 118.76(18) . . ?
C3 Dy1 C4 30.49(17) . . ?
C3 Dy1 C11 129.19(17) . . ?
C3 Dy1 C12 99.15(17) . . ?
C3 Dy1 C13 89.49(16) . . ?
C5 Dy1 C3 50.61(17) . . ?
C5 Dy1 C4 30.10(17) . . ?
C5 Dy1 C11 157.96(17) . . ?
C5 Dy1 C12 137.60(17) . . ?
C5 Dy1 C13 110.64(18) . . ?
C11 Dy1 C4 135.63(16) . . ?
C11 Dy1 C12 30.33(17) . . ?
C12 Dy1 C4 108.42(17) . . ?
C13 Dy1 C4 85.44(16) . . ?
C13 Dy1 C11 50.33(16) . . ?
C13 Dy1 C12 30.51(17) . . ?
C14 Dy1 C1 138.41(18) . . ?
C14 Dy1 C2 141.45(18) . . ?
C14 Dy1 C3 111.25(17) . . ?
C14 Dy1 C4 94.18(16) . . ?
C14 Dy1 C5 107.28(18) . . ?
C14 Dy1 C11 50.79(17) . . ?
C14 Dy1 C12 50.76(17) . . ?
C14 Dy1 C13 30.78(17) . . ?
C14 Dy1 C15 30.86(17) . . ?
C15 Dy1 C1 157.08(19) . . ?
C15 Dy1 C2 169.07(18) . . ?
C15 Dy1 C3 139.69(16) . . ?
C15 Dy1 C4 124.79(16) . . ?
C15 Dy1 C5 131.19(17) . . ?
C15 Dy1 C11 30.62(17) . . ?
C15 Dy1 C12 50.46(17) . . ?
C15 Dy1 C13 50.58(16) . . ?
N2 Dy2 N3 75.62(14) . . ?
N2 Dy2 C21 82.38(16) . . ?
N2 Dy2 C22 97.89(16) . . ?
N2 Dy2 C23 128.22(16) . . ?
N2 Dy2 C24 130.35(16) . . ?
N2 Dy2 C25 100.18(16) . . ?
N2 Dy2 C32 83.00(16) . . ?
N2 Dy2 C33 109.55(16) . . ?
N2 Dy2 C34 133.07(16) . . ?
N2 Dy2 C35 116.47(16) . . ?
N2 Dy2 C36 86.85(16) . . ?
N3 Dy2 C21 99.91(16) . . ?
N3 Dy2 C22 129.32(16) . . ?
N3 Dy2 C23 126.27(16) . . ?
N3 Dy2 C24 95.59(16) . . ?
N3 Dy2 C25 80.88(16) . . ?
N3 Dy2 C32 113.33(17) . . ?
N3 Dy2 C33 133.53(16) . . ?
N3 Dy2 C34 113.23(16) . . ?
N3 Dy2 C35 85.02(15) . . ?
N3 Dy2 C36 85.20(16) . . ?
C21 Dy2 C33 126.49(17) . . ?
C22 Dy2 C21 30.50(16) . . ?
C22 Dy2 C25 50.31(17) . . ?
C22 Dy2 C32 115.61(18) . . ?
C22 Dy2 C33 96.44(17) . . ?
C22 Dy2 C34 107.35(17) . . ?
C23 Dy2 C21 50.52(17) . . ?
C23 Dy2 C22 30.50(17) . . ?
C23 Dy2 C25 50.74(17) . . ?
C23 Dy2 C32 116.62(18) . . ?
C23 Dy2 C33 87.89(17) . . ?
C23 Dy2 C34 85.27(17) . . ?
C24 Dy2 C21 50.53(17) . . ?
C24 Dy2 C22 50.54(17) . . ?
C24 Dy2 C23 30.81(17) . . ?
C24 Dy2 C25 30.86(17) . . ?
C24 Dy2 C32 141.56(18) . . ?
C24 Dy2 C33 111.07(17) . . ?
C24 Dy2 C34 95.68(17) . . ?
C25 Dy2 C21 30.27(16) . . ?
C25 Dy2 C33 138.56(17) . . ?
C32 Dy2 C21 138.78(17) . . ?
C32 Dy2 C25 165.74(18) . . ?
C32 Dy2 C33 30.51(17) . . ?
C34 Dy2 C21 135.41(16) . . ?
C34 Dy2 C25 126.44(17) . . ?
C34 Dy2 C32 50.58(17) . . ?
C34 Dy2 C33 30.46(17) . . ?
C35 Dy2 C21 161.13(17) . . ?
C35 Dy2 C22 137.65(17) . . ?
C35 Dy2 C23 112.11(17) . . ?
C35 Dy2 C24 111.10(17) . . ?
C35 Dy2 C25 135.80(17) . . ?
C35 Dy2 C32 50.85(17) . . ?
C35 Dy2 C33 50.49(16) . . ?
C35 Dy2 C34 30.59(16) . . ?
C35 Dy2 C36 30.87(16) . . ?
C36 Dy2 C21 166.49(17) . . ?
C36 Dy2 C22 145.32(17) . . ?
C36 Dy2 C23 134.95(17) . . ?
C36 Dy2 C24 141.91(17) . . ?
C36 Dy2 C25 162.26(17) . . ?
C36 Dy2 C32 30.59(17) . . ?
C36 Dy2 C33 50.32(17) . . ?
C36 Dy2 C34 50.54(16) . . ?
C41 N1 Dy1 146.8(3) . . ?
C41 N1 C47 103.4(4) . . ?
C47 N1 Dy1 109.4(3) . . ?
C46 N2 Dy2 145.9(3) . . ?
C47 N2 Dy2 109.4(3) . . ?
C47 N2 C46 103.6(4) . . ?
C48 N3 Dy2 108.4(3) . . ?
C48 N3 C49 103.8(4) . . ?
C49 N3 Dy2 147.3(3) . . ?
C48 N4 Dy1 109.3(3) . . ?
C54 N4 Dy1 146.7(3) . . ?
C54 N4 C48 103.8(4) . . ?
C2 C1 Dy1 74.5(3) . . ?
C2 C1 C5 107.5(5) . . ?
C2 C1 C6 126.4(7) . . ?
C5 C1 Dy1 75.0(3) . . ?
C5 C1 C6 126.0(7) . . ?
C6 C1 Dy1 119.4(4) . . ?
C1 C2 Dy1 74.6(3) . . ?
C1 C2 C7 125.6(6) . . ?
C3 C2 Dy1 75.7(3) . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 C7 125.8(6) . . ?
C7 C2 Dy1 121.2(4) . . ?
C2 C3 Dy1 73.8(3) . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 C8 125.0(6) . . ?
C4 C3 Dy1 75.5(3) . . ?
C4 C3 C8 126.7(6) . . ?
C8 C3 Dy1 123.6(4) . . ?
C3 C4 Dy1 74.0(3) . . ?
C3 C4 C9 126.3(6) . . ?
C5 C4 Dy1 73.8(3) . . ?
C5 C4 C3 109.0(5) . . ?
C5 C4 C9 123.5(6) . . ?
C9 C4 Dy1 128.2(4) . . ?
C1 C5 Dy1 73.9(3) . . ?
C1 C5 C10 126.7(6) . . ?
C4 C5 Dy1 76.1(3) . . ?
C4 C5 C1 107.5(5) . . ?
C4 C5 C10 125.5(6) . . ?
C10 C5 Dy1 120.4(4) . . ?
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 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C36 C6AA H6AA 109.5 . . ?
C36 C6AA H6AB 109.5 . . ?
C36 C6AA H6AC 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
C12 C11 Dy1 75.2(3) . . ?
C12 C11 C15 108.0(5) . . ?
C12 C11 C16 124.8(5) . . ?
C15 C11 Dy1 73.4(3) . . ?
C15 C11 C16 127.0(5) . . ?
C16 C11 Dy1 121.5(4) . . ?
C11 C12 Dy1 74.5(3) . . ?
C11 C12 C13 108.0(5) . . ?
C11 C12 C17 126.0(6) . . ?
C13 C12 Dy1 74.4(3) . . ?
C13 C12 C17 125.7(5) . . ?
C17 C12 Dy1 122.3(4) . . ?
C12 C13 Dy1 75.1(3) . . ?
C12 C13 C18 124.7(5) . . ?
C14 C13 Dy1 72.7(3) . . ?
C14 C13 C12 107.8(5) . . ?
C14 C13 C18 126.2(5) . . ?
C18 C13 Dy1 128.0(4) . . ?
C13 C14 Dy1 76.5(3) . . ?
C13 C14 C19 125.1(5) . . ?
C15 C14 Dy1 75.2(3) . . ?
C15 C14 C13 107.9(5) . . ?
C15 C14 C19 126.8(5) . . ?
C19 C14 Dy1 118.2(4) . . ?
C11 C15 Dy1 76.0(3) . . ?
C11 C15 C20 125.9(5) . . ?
C14 C15 Dy1 74.0(3) . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 C20 125.7(5) . . ?
C20 C15 Dy1 120.2(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C22 C21 Dy2 73.8(3) . . ?
C22 C21 C26 125.4(5) . . ?
C25 C21 Dy2 74.4(3) . . ?
C25 C21 C22 107.9(5) . . ?
C25 C21 C26 126.4(5) . . ?
C26 C21 Dy2 122.7(4) . . ?
C21 C22 Dy2 75.7(3) . . ?
C21 C22 C27 125.2(5) . . ?
C23 C22 Dy2 74.7(3) . . ?
C23 C22 C21 108.7(5) . . ?
C23 C22 C27 125.8(5) . . ?
C27 C22 Dy2 121.3(4) . . ?
C22 C23 Dy2 74.8(3) . . ?
C22 C23 C24 107.5(5) . . ?
C22 C23 C28 125.3(5) . . ?
C24 C23 Dy2 73.9(3) . . ?
C24 C23 C28 125.6(5) . . ?
C28 C23 Dy2 128.4(4) . . ?
C23 C24 Dy2 75.3(3) . . ?
C23 C24 C25 108.1(5) . . ?
C23 C24 C29 127.1(5) . . ?
C25 C24 Dy2 75.8(3) . . ?
C25 C24 C29 124.7(6) . . ?
C29 C24 Dy2 118.1(4) . . ?
C21 C25 Dy2 75.3(3) . . ?
C21 C25 C24 107.8(5) . . ?
C21 C25 C30 126.8(5) . . ?
C24 C25 Dy2 73.4(3) . . ?
C24 C25 C30 125.0(5) . . ?
C30 C25 Dy2 122.1(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 Dy2 75.7(3) . . ?
C33 C32 C37 126.1(6) . . ?
C36 C32 Dy2 73.6(3) . . ?
C36 C32 C33 107.5(5) . . ?
C36 C32 C37 125.8(6) . . ?
C37 C32 Dy2 123.1(4) . . ?
C32 C33 Dy2 73.8(3) . . ?
C32 C33 C38 124.5(5) . . ?
C34 C33 Dy2 73.7(3) . . ?
C34 C33 C32 107.9(5) . . ?
C34 C33 C38 127.0(5) . . ?
C38 C33 Dy2 125.0(4) . . ?
C33 C34 Dy2 75.8(3) . . ?
C33 C34 C39 127.0(5) . . ?
C35 C34 Dy2 73.4(3) . . ?
C35 C34 C33 108.1(5) . . ?
C35 C34 C39 123.8(5) . . ?
C39 C34 Dy2 126.1(4) . . ?
C34 C35 Dy2 76.0(3) . . ?
C34 C35 C36 107.9(5) . . ?
C34 C35 C40 126.7(5) . . ?
C36 C35 Dy2 74.8(3) . . ?
C36 C35 C40 125.2(5) . . ?
C40 C35 Dy2 119.8(4) . . ?
C6AA C36 Dy2 118.2(4) . . ?
C32 C36 Dy2 75.8(3) . . ?
C32 C36 C6AA 125.5(5) . . ?
C32 C36 C35 108.6(5) . . ?
C35 C36 Dy2 74.3(3) . . ?
C35 C36 C6AA 125.9(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 130.7(5) . . ?
N1 C41 C46 109.5(4) . . ?
C42 C41 C46 119.7(5) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(5) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(5) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.5(5) . . ?
C46 C45 H45 120.8 . . ?
N2 C46 C41 108.7(4) . . ?
N2 C46 C45 130.6(5) . . ?
C45 C46 C41 120.7(5) . . ?
N1 C47 C48 122.7(4) . . ?
N2 C47 N1 114.8(4) . . ?
N2 C47 C48 122.5(4) . . ?
N3 C48 N4 114.1(4) . . ?
N3 C48 C47 123.4(4) . . ?
N4 C48 C47 122.4(4) . . ?
N3 C49 C50 130.8(5) . . ?
N3 C49 C54 108.8(4) . . ?
C50 C49 C54 120.4(5) . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.4(5) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.7(5) . . ?
C54 C53 H53 120.7 . . ?
N4 C54 C49 109.4(4) . . ?
N4 C54 C53 130.4(5) . . ?
C53 C54 C49 120.2(5) . . ?
O1 K1 O2 60.27(13) . . ?
O1 K1 O3 97.67(13) . . ?
O1 K1 O4 136.03(13) . . ?
O1 K1 O5 95.68(14) . . ?
O1 K1 N5 59.53(13) . . ?
O1 K1 N6 120.32(14) . . ?
O2 K1 O4 99.77(13) . . ?
O2 K1 N5 119.65(13) . . ?
O2 K1 N6 60.28(14) . . ?
O3 K1 O2 125.62(13) . . ?
O3 K1 O4 60.58(13) . . ?
O3 K1 N5 60.21(13) . . ?
O3 K1 N6 120.66(15) . . ?
O4 K1 N5 120.37(14) . . ?
O4 K1 N6 60.45(15) . . ?
O5 K1 O2 131.79(14) . . ?
O5 K1 O3 96.68(13) . . ?
O5 K1 O4 122.79(14) . . ?
O5 K1 N5 59.10(13) . . ?
O5 K1 N6 120.16(15) . . ?
O6 K1 O1 123.47(15) . . ?
O6 K1 O2 96.32(14) . . ?
O6 K1 O3 133.05(14) . . ?
O6 K1 O4 95.67(14) . . ?
O6 K1 O5 60.88(14) . . ?
O6 K1 N5 119.76(14) . . ?
O6 K1 N6 59.45(15) . . ?
N6 K1 N5 179.06(16) . . ?
C56 O1 K1 116.7(4) . . ?
C57 O1 K1 115.7(4) . . ?
C57 O1 C56 111.9(5) . . ?
C58 O2 K1 113.6(4) . . ?
C58 O2 C59 111.4(5) . . ?
C59 O2 K1 115.6(3) . . ?
C62 O3 K1 115.2(3) . . ?
C62 O3 C63 110.8(5) . . ?
C63 O3 K1 113.5(3) . . ?
C64 O4 K1 113.8(3) . . ?
C65 O4 K1 113.3(4) . . ?
C65 O4 C64 111.9(5) . . ?
C68 O5 K1 118.2(4) . . ?
C69 O5 K1 113.4(4) . . ?
C69 O5 C68 112.3(5) . . ?
C70 O6 K1 112.3(4) . . ?
C70 O6 C71 110.9(5) . . ?
C71 O6 K1 117.5(4) . . ?
C55 N5 K1 109.2(4) . . ?
C55 N5 C67 110.0(5) . . ?
C61 N5 K1 107.0(4) . . ?
C61 N5 C55 110.6(5) . . ?
C61 N5 C67 110.3(5) . . ?
C67 N5 K1 109.7(4) . . ?
C60 N6 K1 108.3(4) . . ?
C60 N6 C72 109.9(6) . . ?
C66 N6 K1 108.6(4) . . ?
C66 N6 C60 111.0(6) . . ?
C66 N6 C72 109.7(6) . . ?
C72 N6 K1 109.5(4) . . ?
N5 C55 H55A 108.9 . . ?
N5 C55 H55B 108.9 . . ?
N5 C55 C56 113.5(5) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
O1 C56 C55 109.0(5) . . ?
O1 C56 H56A 109.9 . . ?
O1 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O1 C57 H57A 109.8 . . ?
O1 C57 H57B 109.8 . . ?
O1 C57 C58 109.3(5) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O2 C58 C57 109.0(5) . . ?
O2 C58 H58A 109.9 . . ?
O2 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 H59A 109.9 . . ?
O2 C59 H59B 109.9 . . ?
O2 C59 C60 109.1(5) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
N6 C60 C59 113.9(6) . . ?
N6 C60 H60A 108.8 . . ?
N6 C60 H60B 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N5 C61 H61A 108.7 . . ?
N5 C61 H61B 108.7 . . ?
N5 C61 C62 114.4(5) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
O3 C62 C61 108.6(5) . . ?
O3 C62 H62A 110.0 . . ?
O3 C62 H62B 110.0 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
O3 C63 H63A 109.9 . . ?
O3 C63 H63B 109.9 . . ?
O3 C63 C64 109.0(5) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O4 C64 C63 109.0(5) . . ?
O4 C64 H64A 109.9 . . ?
O4 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O4 C65 H65A 109.7 . . ?
O4 C65 H65B 109.7 . . ?
O4 C65 C66 109.6(6) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
N6 C66 C65 113.3(6) . . ?
N6 C66 H66A 108.9 . . ?
N6 C66 H66B 108.9 . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N5 C67 H67A 108.9 . . ?
N5 C67 H67B 108.9 . . ?
N5 C67 C68 113.4(5) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
O5 C68 C67 108.3(6) . . ?
O5 C68 H68A 110.0 . . ?
O5 C68 H68B 110.0 . . ?
C67 C68 H68A 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O5 C69 H69A 109.9 . . ?
O5 C69 H69B 109.9 . . ?
O5 C69 C70 108.9(6) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
O6 C70 C69 109.3(6) . . ?
O6 C70 H70A 109.8 . . ?
O6 C70 H70B 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
O6 C71 H71A 110.1 . . ?
O6 C71 H71B 110.1 . . ?
O6 C71 C72 108.0(6) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
N6 C72 C71 113.1(6) . . ?
N6 C72 H72A 109.0 . . ?
N6 C72 H72B 109.0 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C76 O7 C73 102.8(15) . . ?
O7 C73 H73A 110.3 . . ?
O7 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 O7 107.2(15) . . ?
C74 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
C73 C74 H74A 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
C75 C74 C73 105(2) . . ?
C75 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C74 C75 H75A 110.1 . . ?
C74 C75 H75B 110.1 . . ?
C74 C75 C76 108(2) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O7 C76 C75 110(2) . . ?
O7 C76 H76A 109.7 . . ?
O7 C76 H76B 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C77 O8 C80 110.1 . . ?
O8 C77 H77A 110.5 . . ?
O8 C77 H77B 110.5 . . ?
O8 C77 C78 106.3 . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
C77 C78 H78A 111.4 . . ?
C77 C78 H78B 111.4 . . ?
C77 C78 C79 101.8 . . ?
H78A C78 H78B 109.3 . . ?
C79 C78 H78A 111.4 . . ?
C79 C78 H78B 111.4 . . ?
C78 C79 H79A 111.4 . . ?
C78 C79 H79B 111.4 . . ?
H79A C79 H79B 109.3 . . ?
C80 C79 C78 101.8 . . ?
C80 C79 H79A 111.4 . . ?
C80 C79 H79B 111.4 . . ?
O8 C80 C79 106.3 . . ?
O8 C80 H80A 110.5 . . ?
O8 C80 H80B 110.5 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C1D O9 C1A 110.1 . . ?
O9 C1A H1AA 110.5 . . ?
O9 C1A H1AB 110.5 . . ?
O9 C1A C1B 106.2 . . ?
H1AA C1A H1AB 108.7 . . ?
C1B C1A H1AA 110.5 . . ?
C1B C1A H1AB 110.5 . . ?
C1A C1B H1BA 111.4 . . ?
C1A C1B H1BB 111.4 . . ?
C1A C1B C1C 101.8 . . ?
H1BA C1B H1BB 109.3 . . ?
C1C C1B H1BA 111.4 . . ?
C1C C1B H1BB 111.4 . . ?
C1B C1C H1CA 111.4 . . ?
C1B C1C H1CB 111.4 . . ?
H1CA C1C H1CB 109.3 . . ?
C1D C1C C1B 101.7 . . ?
C1D C1C H1CA 111.4 . . ?
C1D C1C H1CB 111.4 . . ?
O9 C1D C1C 106.3 . . ?
O9 C1D H1DA 110.5 . . ?
O9 C1D H1DB 110.5 . . ?
C1C C1D H1DA 110.5 . . ?
C1C C1D H1DB 110.5 . . ?
H1DA C1D H1DB 108.7 . . ?
C1E O10 C1H 110.1 . . ?
O10 C1E H1EA 110.5 . . ?
O10 C1E H1EB 110.5 . . ?
O10 C1E C1F 106.3 . . ?
H1EA C1E H1EB 108.7 . . ?
C1F C1E H1EA 110.5 . . ?
C1F C1E H1EB 110.5 . . ?
C1E C1F H1FA 111.4 . . ?
C1E C1F H1FB 111.4 . . ?
C1E C1F C1G 101.8 . . ?
H1FA C1F H1FB 109.3 . . ?
C1G C1F H1FA 111.4 . . ?
C1G C1F H1FB 111.4 . . ?
C1F C1G H1GA 111.4 . . ?
C1F C1G H1GB 111.4 . . ?
H1GA C1G H1GB 109.3 . . ?
C1H C1G C1F 101.7 . . ?
C1H C1G H1GA 111.4 . . ?
C1H C1G H1GB 111.4 . . ?
O10 C1H C1G 106.3 . . ?
O10 C1H H1HA 110.5 . . ?
O10 C1H H1HB 110.5 . . ?
C1G C1H H1HA 110.5 . . ?
C1G C1H H1HB 110.5 . . ?
H1HA C1H H1HB 108.7 . . ?

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 N1 C41 C42 -13.5(10) . . . . ?
Dy1 N1 C41 C46 169.0(5) . . . . ?
Dy1 N1 C47 N2 -173.0(3) . . . . ?
Dy1 N1 C47 C48 7.7(6) . . . . ?
Dy1 N4 C48 N3 175.5(3) . . . . ?
Dy1 N4 C48 C47 -5.5(6) . . . . ?
Dy1 N4 C54 C49 -171.7(5) . . . . ?
Dy1 N4 C54 C53 7.1(10) . . . . ?
Dy1 C1 C2 C3 -68.8(4) . . . . ?
Dy1 C1 C2 C7 117.6(6) . . . . ?
Dy1 C1 C5 C4 69.3(4) . . . . ?
Dy1 C1 C5 C10 -116.2(6) . . . . ?
Dy1 C2 C3 C4 -68.5(4) . . . . ?
Dy1 C2 C3 C8 120.0(6) . . . . ?
Dy1 C3 C4 C5 -66.1(4) . . . . ?
Dy1 C3 C4 C9 126.0(6) . . . . ?
Dy1 C4 C5 C1 -67.8(4) . . . . ?
Dy1 C4 C5 C10 117.6(6) . . . . ?
Dy1 C11 C12 C13 67.4(4) . . . . ?
Dy1 C11 C12 C17 -119.0(6) . . . . ?
Dy1 C11 C15 C14 -67.5(4) . . . . ?
Dy1 C11 C15 C20 117.4(5) . . . . ?
Dy1 C12 C13 C14 65.9(4) . . . . ?
Dy1 C12 C13 C18 -126.2(5) . . . . ?
Dy1 C13 C14 C15 69.3(4) . . . . ?
Dy1 C13 C14 C19 -115.1(5) . . . . ?
Dy1 C14 C15 C11 68.9(4) . . . . ?
Dy1 C14 C15 C20 -116.0(5) . . . . ?
Dy2 N2 C46 C41 164.9(5) . . . . ?
Dy2 N2 C46 C45 -14.7(11) . . . . ?
Dy2 N2 C47 N1 -172.1(3) . . . . ?
Dy2 N2 C47 C48 7.2(6) . . . . ?
Dy2 N3 C48 N4 174.4(3) . . . . ?
Dy2 N3 C48 C47 -4.6(6) . . . . ?
Dy2 N3 C49 C50 10.1(11) . . . . ?
Dy2 N3 C49 C54 -170.1(5) . . . . ?
Dy2 C21 C22 C23 -68.0(4) . . . . ?
Dy2 C21 C22 C27 118.4(6) . . . . ?
Dy2 C21 C25 C24 66.7(4) . . . . ?
Dy2 C21 C25 C30 -119.4(6) . . . . ?
Dy2 C22 C23 C24 -67.3(4) . . . . ?
Dy2 C22 C23 C28 126.7(6) . . . . ?
Dy2 C23 C24 C25 -69.3(4) . . . . ?
Dy2 C23 C24 C29 114.3(6) . . . . ?
Dy2 C24 C25 C21 -68.0(4) . . . . ?
Dy2 C24 C25 C30 117.9(6) . . . . ?
Dy2 C32 C33 C34 66.4(4) . . . . ?
Dy2 C32 C33 C38 -121.7(6) . . . . ?
Dy2 C32 C36 C6AA 114.8(6) . . . . ?
Dy2 C32 C36 C35 -67.8(4) . . . . ?
Dy2 C33 C34 C35 66.9(4) . . . . ?
Dy2 C33 C34 C39 -124.7(6) . . . . ?
Dy2 C34 C35 C36 68.6(4) . . . . ?
Dy2 C34 C35 C40 -117.0(6) . . . . ?
Dy2 C35 C36 C6AA -113.8(6) . . . . ?
Dy2 C35 C36 C32 68.8(4) . . . . ?
N1 C41 C42 C43 -178.7(5) . . . . ?
N1 C41 C46 N2 1.1(6) . . . . ?
N1 C41 C46 C45 -179.2(5) . . . . ?
N1 C47 C48 N3 177.3(4) . . . . ?
N1 C47 C48 N4 -1.6(8) . . . . ?
N2 C47 C48 N3 -1.9(8) . . . . ?
N2 C47 C48 N4 179.2(4) . . . . ?
N3 C49 C50 C51 -179.8(5) . . . . ?
N3 C49 C54 N4 -1.2(6) . . . . ?
N3 C49 C54 C53 179.9(5) . . . . ?
C1 C2 C3 Dy1 68.1(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C3 C8 -172.0(5) . . . . ?
C2 C1 C5 Dy1 -68.0(4) . . . . ?
C2 C1 C5 C4 1.3(6) . . . . ?
C2 C1 C5 C10 175.8(5) . . . . ?
C2 C3 C4 Dy1 67.4(4) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C9 -166.6(6) . . . . ?
C3 C4 C5 Dy1 66.2(4) . . . . ?
C3 C4 C5 C1 -1.6(6) . . . . ?
C3 C4 C5 C10 -176.1(5) . . . . ?
C5 C1 C2 Dy1 68.3(4) . . . . ?
C5 C1 C2 C3 -0.5(6) . . . . ?
C5 C1 C2 C7 -174.1(5) . . . . ?
C6 C1 C2 Dy1 -115.4(6) . . . . ?
C6 C1 C2 C3 175.8(6) . . . . ?
C6 C1 C2 C7 2.2(9) . . . . ?
C6 C1 C5 Dy1 115.7(6) . . . . ?
C6 C1 C5 C4 -175.0(6) . . . . ?
C6 C1 C5 C10 -0.5(9) . . . . ?
C7 C2 C3 Dy1 -118.4(6) . . . . ?
C7 C2 C3 C4 173.1(5) . . . . ?
C7 C2 C3 C8 1.6(9) . . . . ?
C8 C3 C4 Dy1 -121.3(6) . . . . ?
C8 C3 C4 C5 172.6(5) . . . . ?
C8 C3 C4 C9 4.8(9) . . . . ?
C9 C4 C5 Dy1 -125.5(6) . . . . ?
C9 C4 C5 C1 166.7(5) . . . . ?
C9 C4 C5 C10 -7.9(9) . . . . ?
C11 C12 C13 Dy1 -67.5(4) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C18 166.3(5) . . . . ?
C12 C11 C15 Dy1 67.8(4) . . . . ?
C12 C11 C15 C14 0.3(6) . . . . ?
C12 C11 C15 C20 -174.8(5) . . . . ?
C12 C13 C14 Dy1 -67.5(4) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C12 C13 C14 C19 177.3(5) . . . . ?
C13 C14 C15 Dy1 -70.2(4) . . . . ?
C13 C14 C15 C11 -1.3(6) . . . . ?
C13 C14 C15 C20 173.8(5) . . . . ?
C15 C11 C12 Dy1 -66.6(4) . . . . ?
C15 C11 C12 C13 0.8(6) . . . . ?
C15 C11 C12 C17 174.4(5) . . . . ?
C16 C11 C12 Dy1 118.3(5) . . . . ?
C16 C11 C12 C13 -174.3(5) . . . . ?
C16 C11 C12 C17 -0.7(9) . . . . ?
C16 C11 C15 Dy1 -117.2(5) . . . . ?
C16 C11 C15 C14 175.3(5) . . . . ?
C16 C11 C15 C20 0.2(9) . . . . ?
C17 C12 C13 Dy1 118.9(6) . . . . ?
C17 C12 C13 C14 -175.2(5) . . . . ?
C17 C12 C13 C18 -7.4(9) . . . . ?
C18 C13 C14 Dy1 124.8(6) . . . . ?
C18 C13 C14 C15 -165.9(5) . . . . ?
C18 C13 C14 C19 9.7(9) . . . . ?
C19 C14 C15 Dy1 114.3(5) . . . . ?
C19 C14 C15 C11 -176.8(5) . . . . ?
C19 C14 C15 C20 -1.7(9) . . . . ?
C21 C22 C23 Dy2 68.7(4) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C21 C22 C23 C28 -164.7(5) . . . . ?
C22 C21 C25 Dy2 -66.8(4) . . . . ?
C22 C21 C25 C24 -0.1(6) . . . . ?
C22 C21 C25 C30 173.8(5) . . . . ?
C22 C23 C24 Dy2 67.9(4) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C22 C23 C24 C29 -177.8(5) . . . . ?
C23 C24 C25 Dy2 69.0(4) . . . . ?
C23 C24 C25 C21 1.0(6) . . . . ?
C23 C24 C25 C30 -173.1(5) . . . . ?
C25 C21 C22 Dy2 67.2(4) . . . . ?
C25 C21 C22 C23 -0.8(6) . . . . ?
C25 C21 C22 C27 -174.4(5) . . . . ?
C26 C21 C22 Dy2 -119.0(6) . . . . ?
C26 C21 C22 C23 173.0(5) . . . . ?
C26 C21 C22 C27 -0.6(9) . . . . ?
C26 C21 C25 Dy2 119.5(6) . . . . ?
C26 C21 C25 C24 -173.8(5) . . . . ?
C26 C21 C25 C30 0.1(9) . . . . ?
C27 C22 C23 Dy2 -117.8(6) . . . . ?
C27 C22 C23 C24 174.9(5) . . . . ?
C27 C22 C23 C28 8.9(9) . . . . ?
C28 C23 C24 Dy2 -126.1(6) . . . . ?
C28 C23 C24 C25 164.6(5) . . . . ?
C28 C23 C24 C29 -11.8(9) . . . . ?
C29 C24 C25 Dy2 -114.5(6) . . . . ?
C29 C24 C25 C21 177.5(5) . . . . ?
C29 C24 C25 C30 3.4(9) . . . . ?
C32 C33 C34 Dy2 -66.4(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C39 168.8(6) . . . . ?
C33 C32 C36 Dy2 68.7(4) . . . . ?
C33 C32 C36 C6AA -176.5(5) . . . . ?
C33 C32 C36 C35 0.9(6) . . . . ?
C33 C34 C35 Dy2 -68.5(4) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C33 C34 C35 C40 174.5(5) . . . . ?
C34 C35 C36 Dy2 -69.4(4) . . . . ?
C34 C35 C36 C6AA 176.8(5) . . . . ?
C34 C35 C36 C32 -0.7(6) . . . . ?
C36 C32 C33 Dy2 -67.3(4) . . . . ?
C36 C32 C33 C34 -0.9(6) . . . . ?
C36 C32 C33 C38 171.0(6) . . . . ?
C37 C32 C33 Dy2 120.7(6) . . . . ?
C37 C32 C33 C34 -172.9(6) . . . . ?
C37 C32 C33 C38 -1.0(10) . . . . ?
C37 C32 C36 Dy2 -119.3(6) . . . . ?
C37 C32 C36 C6AA -4.5(9) . . . . ?
C37 C32 C36 C35 173.0(6) . . . . ?
C38 C33 C34 Dy2 121.9(6) . . . . ?
C38 C33 C34 C35 -171.2(6) . . . . ?
C38 C33 C34 C39 -2.8(10) . . . . ?
C39 C34 C35 Dy2 122.7(6) . . . . ?
C39 C34 C35 C36 -168.7(5) . . . . ?
C39 C34 C35 C40 5.7(9) . . . . ?
C40 C35 C36 Dy2 116.1(5) . . . . ?
C40 C35 C36 C6AA 2.3(9) . . . . ?
C40 C35 C36 C32 -175.2(5) . . . . ?
C41 N1 C47 N2 1.5(6) . . . . ?
C41 N1 C47 C48 -177.8(5) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C42 C41 C46 N2 -176.6(5) . . . . ?
C42 C41 C46 C45 3.0(8) . . . . ?
C42 C43 C44 C45 -0.4(10) . . . . ?
C43 C44 C45 C46 1.8(9) . . . . ?
C44 C45 C46 N2 176.4(6) . . . . ?
C44 C45 C46 C41 -3.2(9) . . . . ?
C46 N2 C47 N1 -0.9(6) . . . . ?
C46 N2 C47 C48 178.4(5) . . . . ?
C46 C41 C42 C43 -1.5(8) . . . . ?
C47 N1 C41 C42 175.9(5) . . . . ?
C47 N1 C41 C46 -1.5(5) . . . . ?
C47 N2 C46 C41 -0.2(6) . . . . ?
C47 N2 C46 C45 -179.8(6) . . . . ?
C48 N3 C49 C50 -178.8(6) . . . . ?
C48 N3 C49 C54 1.0(5) . . . . ?
C48 N4 C54 C49 0.8(5) . . . . ?
C48 N4 C54 C53 179.6(5) . . . . ?
C49 N3 C48 N4 -0.5(6) . . . . ?
C49 N3 C48 C47 -179.5(5) . . . . ?
C49 C50 C51 C52 -0.6(8) . . . . ?
C50 C49 C54 N4 178.7(5) . . . . ?
C50 C49 C54 C53 -0.3(8) . . . . ?
C50 C51 C52 C53 0.6(9) . . . . ?
C51 C52 C53 C54 -0.5(8) . . . . ?
C52 C53 C54 N4 -178.4(5) . . . . ?
C52 C53 C54 C49 0.3(8) . . . . ?
C54 N4 C48 N3 -0.2(6) . . . . ?
C54 N4 C48 C47 178.8(5) . . . . ?
C54 C49 C50 C51 0.4(8) . . . . ?
K1 O1 C56 C55 -57.5(6) . . . . ?
K1 O1 C57 C58 45.9(6) . . . . ?
K1 O2 C58 C57 50.9(6) . . . . ?
K1 O2 C59 C60 -55.6(6) . . . . ?
K1 O3 C62 C61 -57.7(5) . . . . ?
K1 O3 C63 C64 50.3(6) . . . . ?
K1 O4 C64 C63 49.2(6) . . . . ?
K1 O4 C65 C66 -59.5(6) . . . . ?
K1 O5 C68 C67 -55.6(6) . . . . ?
K1 O5 C69 C70 48.0(7) . . . . ?
K1 O6 C70 C69 52.6(7) . . . . ?
K1 O6 C71 C72 -56.6(7) . . . . ?
K1 N5 C55 C56 -38.4(6) . . . . ?
K1 N5 C61 C62 -41.3(6) . . . . ?
K1 N5 C67 C68 -40.1(7) . . . . ?
K1 N6 C60 C59 -41.5(7) . . . . ?
K1 N6 C66 C65 -38.7(6) . . . . ?
K1 N6 C72 C71 -40.4(7) . . . . ?
O1 C57 C58 O2 -65.0(7) . . . . ?
O2 C59 C60 N6 67.2(7) . . . . ?
O3 C63 C64 O4 -67.4(6) . . . . ?
O4 C65 C66 N6 68.4(7) . . . . ?
O5 C69 C70 O6 -68.8(8) . . . . ?
O6 C71 C72 N6 65.2(9) . . . . ?
N5 C55 C56 O1 64.8(7) . . . . ?
N5 C61 C62 O3 68.8(7) . . . . ?
N5 C67 C68 O5 64.1(8) . . . . ?
C55 N5 C61 C62 -160.1(5) . . . . ?
C55 N5 C67 C68 80.0(7) . . . . ?
C56 O1 C57 C58 -177.2(5) . . . . ?
C57 O1 C56 C55 166.1(5) . . . . ?
C58 O2 C59 C60 172.7(5) . . . . ?
C59 O2 C58 C57 -176.5(5) . . . . ?
C60 N6 C66 C65 80.1(7) . . . . ?
C60 N6 C72 C71 -159.1(6) . . . . ?
C61 N5 C55 C56 79.0(7) . . . . ?
C61 N5 C67 C68 -157.7(6) . . . . ?
C62 O3 C63 C64 -178.3(5) . . . . ?
C63 O3 C62 C61 171.7(5) . . . . ?
C64 O4 C65 C66 170.2(5) . . . . ?
C65 O4 C64 C63 179.2(5) . . . . ?
C66 N6 C60 C59 -160.6(6) . . . . ?
C66 N6 C72 C71 78.6(8) . . . . ?
C67 N5 C55 C56 -158.9(6) . . . . ?
C67 N5 C61 C62 78.0(7) . . . . ?
C68 O5 C69 C70 -174.8(6) . . . . ?
C69 O5 C68 C67 169.4(6) . . . . ?
C70 O6 C71 C72 172.4(6) . . . . ?
C71 O6 C70 C69 -173.7(6) . . . . ?
C72 N6 C60 C59 78.0(7) . . . . ?
C72 N6 C66 C65 -158.3(6) . . . . ?
O7 C73 C74 C75 27(3) . . . . ?
C73 O7 C76 C75 13(2) . . . . ?
C73 C74 C75 C76 -19(3) . . . . ?
C74 C75 C76 O7 3(3) . . . . ?
C76 O7 C73 C74 -25(2) . . . . ?
O8 C77 C78 C79 30.5 . . . . ?
C77 O8 C80 C79 -12.0 . . . . ?
C77 C78 C79 C80 -36.3 . . . . ?
C78 C79 C80 O8 30.6 . . . . ?
C80 O8 C77 C78 -11.9 . . . . ?
O9 C1A C1B C1C 30.6 . . . . ?
C1A O9 C1D C1C -12.0 . . . . ?
C1A C1B C1C C1D -36.4 . . . . ?
C1B C1C C1D O9 30.6 . . . . ?
C1D O9 C1A C1B -11.9 . . . . ?
O10 C1E C1F C1G 30.6 . . . . ?
C1E O10 C1H C1G -12.0 . . . . ?
C1E C1F C1G C1H -36.4 . . . . ?
C1F C1G C1H O10 30.6 . . . . ?
C1H O10 C1E C1F -12.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id FB227THF2_101919
_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_fb316_gdbbim_cell_check
_database_code_depnum_ccdc_archive 'CCDC 2172767'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_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         'C54 H68 Gd2 N4, 2(C7 H8)'
_chemical_formula_sum            'C68 H84 Gd2 N4'
_chemical_formula_weight         1271.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H84 N2 Gd2'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.5900(2)
_cell_length_b                   13.65900(10)
_cell_length_c                   15.5654(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.3370(10)
_cell_angle_gamma                90
_cell_volume                     2970.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.5020
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    14.601
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0546
1 1 3 0.0228
1 0 3 0.0205
-1 0 3 0.0230
-2 -2 3 0.0390
0 -1 3 0.0174
3 -2 -1 0.0479
1 -2 -2 0.0432
-1 -2 -1 0.0527
1 -1 -2 0.0377
0 -1 -2 0.0349
0 0 1 0.0186
0 0 -1 0.0162
-2 2 1 0.0493
2 1 0 0.0431
1 -1 0 0.0475
2 2 1 0.0482

_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.035
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
-1.9983 -0.9992 -0.0007 0.0587 -0.0112 -0.2400
0.9986 0.9978 2.9987 0.0501 0.2857 0.2873
0.9990 -0.0017 2.9982 -0.0246 0.3280 0.2142
-0.9997 -0.0014 2.9980 0.1088 0.2744 0.0473
-1.9983 -2.0003 2.9970 0.0260 0.3322 -0.1824
-0.0000 -1.0011 2.9977 -0.0327 0.3435 0.0577
2.9987 -1.9991 -0.9999 -0.3637 0.0644 0.0607
1.0002 -1.9982 -1.9995 -0.2443 -0.0895 -0.1498
-0.9985 -1.9984 -1.0003 -0.0968 -0.0426 -0.2732
0.9999 -0.9987 -1.9991 -0.1695 -0.1318 -0.0768
0.0006 -0.9985 -1.9992 -0.1028 -0.1585 -0.1602
-0.0001 -0.0005 0.9994 0.0140 0.1004 0.0436
0.0001 0.0005 -0.9994 -0.0140 -0.1004 -0.0436
-1.9994 1.9989 1.0000 0.2970 -0.0377 0.0228
1.9983 0.9992 0.0007 -0.0587 0.0112 0.2400
0.9997 -0.9997 -0.0003 -0.1415 0.0690 0.0104
1.9978 1.9982 1.0004 0.0301 0.0694 0.3567

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.013
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  50.00   0.50    0.64    --   47.70 -66.00  83.00  116
  2  ω     42.00  76.00   0.50    3.00    --  107.11 -66.00  83.00   68
  3  ω     35.00  75.00   0.50    3.00    --  107.11 -99.00 150.00   80
  4  ω     79.00 104.00   0.50    3.00    --  107.11 -99.00 150.00   50
  5  ω     39.00  65.00   0.50    3.00    --  107.11 -57.00 150.00   52
  6  ω    122.00 168.00   0.50    3.00    --  107.11  37.00 150.00   92
  7  ω    137.00 177.00   0.50    3.00    --  107.11  77.00 -30.00   80
  8  ω    148.00 178.00   0.50    3.00    --  107.11  19.00 -60.00   60
  9  ω    132.00 162.00   0.50    3.00    --  107.11  57.00 -90.00   60
 10  ω    113.00 139.00   0.50    3.00    --  107.11  19.00 -60.00   52
 11  ω     94.00 178.00   0.50    3.00    --  107.11  66.00-142.00  168
 12  ω     51.00  76.00   0.50    0.64    --   47.70  66.00-142.00   50
 13  ω     38.00  64.00   0.50    3.00    --  107.11 -57.00 -60.00   52
 14  ω     35.00  75.00   0.50    3.00    --  107.11 -99.00 -30.00   80
 15  ω     36.00 108.00   0.50    3.00    --  107.11-125.00 -60.00  144
 16  ω     37.00  62.00   0.50    3.00    --  107.11 -57.00-150.00   50
 17  ω    -23.00   3.00   0.50    0.64    --   47.70 -19.00-150.00   52
 18  ω    -65.00  21.00   0.50    0.64    --  -47.70  66.00-142.00  172
 19  ω    -71.00 -46.00   0.50    3.00    --  -86.25  66.00-142.00   50
 20  ω    -82.00 -30.00   0.50    0.64    --  -47.70 125.00   0.00  104
 21  ω   -157.00-127.00   0.50    3.00    --  -86.25 -57.00 120.00   60
 22  ω   -137.00-112.00   0.50    3.00    --  -86.25 -66.00  83.00   50
 23  ω   -113.00 -38.00   0.50    0.64    --  -47.70 -66.00  83.00  150
 24  ω     35.00 104.00   0.50    3.00    --  107.11 -99.00  30.00  138
 25  ω   -154.00-120.00   0.50    3.00    --  -86.25 -99.00 150.00   68
;
_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      -0.0667410000
_diffrn_orient_matrix_UB_12      0.0747660000
_diffrn_orient_matrix_UB_13      0.0140618000
_diffrn_orient_matrix_UB_21      0.0267545000
_diffrn_orient_matrix_UB_22      -0.0423319000
_diffrn_orient_matrix_UB_23      0.1004434000
_diffrn_orient_matrix_UB_31      0.0835452000
_diffrn_orient_matrix_UB_32      0.0731218000
_diffrn_orient_matrix_UB_33      0.0436567000
_diffrn_oxdiff_digest_frames     
;
018bc6ce0904a31ed1608fc06866fcc8c102098d1e2
;
_diffrn_oxdiff_digest_hkl        
;
011a4f0015b55d5ec49e2411120a08a9575628
;
_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                3111
_reflns_number_total             3184
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         0.398
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.103
_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)+(0.0255P)²+7.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0613
_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. Others
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), 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
Gd1 Gd 0.56908(2) 0.5000 0.22127(2) 0.01515(7) Uani 1 2 d S T P A .
N1 N 0.3768(2) 0.5000 -0.0958(2) 0.0164(5) Uani 1 2 d S T P . .
N2 N 0.4282(2) 0.5000 0.0668(2) 0.0183(6) Uani 1 2 d S T P . .
C1 C 0.4505(2) 0.5000 -0.0076(2) 0.0161(6) Uani 1 2 d S T P . .
C2 C 0.3287(2) 0.5000 0.0221(2) 0.0199(7) Uani 1 2 d S T P . .
C3 C 0.2635(3) 0.5000 0.0615(3) 0.0311(9) Uani 1 2 d S T P . .
H3 H 0.2848 0.5000 0.1289 0.037 Uiso 1 2 calc RS T P . .
C4 C 0.1670(3) 0.5000 -0.0015(3) 0.0354(10) Uani 1 2 d S T P . .
H4 H 0.1211 0.5000 0.0232 0.043 Uiso 1 2 calc RS T P . .
C5 C 0.1356(3) 0.5000 -0.1013(3) 0.0273(8) Uani 1 2 d S T P . .
H5 H 0.0689 0.5000 -0.1426 0.033 Uiso 1 2 calc RS T P . .
C6 C 0.1993(2) 0.5000 -0.1407(3) 0.0216(7) Uani 1 2 d S T P . .
H6 H 0.1775 0.5000 -0.2082 0.026 Uiso 1 2 calc RS T P . .
C7 C 0.2970(2) 0.5000 -0.0779(2) 0.0171(6) Uani 1 2 d S T P . .
C8 C 0.5971(3) 0.6923(2) 0.2155(2) 0.0427(8) Uani 1 1 d . . . . .
C9 C 0.6688(2) 0.6609(2) 0.3033(3) 0.0393(8) Uani 1 1 d . . . . .
C10 C 0.6258(3) 0.6348(2) 0.3615(2) 0.0445(9) Uani 1 1 d . . . . .
C11 C 0.5276(3) 0.6485(3) 0.3091(3) 0.0517(11) Uani 1 1 d . . . . .
C12 C 0.5100(2) 0.6848(3) 0.2201(3) 0.0511(10) Uani 1 1 d . . . . .
C13 C 0.6497(4) 0.7330(4) 0.1552(4) 0.0278(11) Uani 0.5 1 d . . . A 1
H13A H 0.7123 0.7014 0.1771 0.042 Uiso 0.5 1 calc GR . . A 1
H13B H 0.6584 0.8040 0.1645 0.042 Uiso 0.5 1 calc GR . . A 1
H13C H 0.6106 0.7188 0.0871 0.042 Uiso 0.5 1 calc GR . . A 1
C14 C 0.7794(4) 0.6520(4) 0.3662(4) 0.0262(11) Uani 0.5 1 d . . . A 1
H14A H 0.7925 0.6029 0.4164 0.039 Uiso 0.5 1 calc GR . . A 1
H14B H 0.8052 0.7154 0.3958 0.039 Uiso 0.5 1 calc GR . . A 1
H14C H 0.8099 0.6320 0.3257 0.039 Uiso 0.5 1 calc GR . . A 1
C15 C 0.6415(4) 0.6175(4) 0.4668(3) 0.0223(10) Uani 0.5 1 d . . . A 1
H15A H 0.5949 0.5695 0.4670 0.034 Uiso 0.5 1 calc GR . . A 1
H15B H 0.6329 0.6794 0.4939 0.034 Uiso 0.5 1 calc GR . . A 1
H15C H 0.7064 0.5929 0.5054 0.034 Uiso 0.5 1 calc GR . . A 1
C16 C 0.4276(4) 0.6489(4) 0.3122(4) 0.0268(11) Uani 0.5 1 d . . . A 1
H16A H 0.3786 0.6756 0.2520 0.040 Uiso 0.5 1 calc GR . . A 1
H16B H 0.4319 0.6896 0.3658 0.040 Uiso 0.5 1 calc GR . . A 1
H16C H 0.4105 0.5819 0.3208 0.040 Uiso 0.5 1 calc GR . . A 1
C17 C 0.4317(4) 0.7356(4) 0.1232(4) 0.0315(12) Uani 0.5 1 d . . . A 1
H17A H 0.4539 0.7323 0.0734 0.047 Uiso 0.5 1 calc GR . . A 1
H17B H 0.4232 0.8042 0.1361 0.047 Uiso 0.5 1 calc GR . . A 1
H17C H 0.3705 0.7009 0.1012 0.047 Uiso 0.5 1 calc GR . . A 1
C18 C 0.5738(5) 0.7366(4) 0.1166(4) 0.0336(13) Uani 0.5 1 d . . . A 2
H18A H 0.6302 0.7323 0.1045 0.050 Uiso 0.5 1 calc GR . . A 2
H18B H 0.5555 0.8054 0.1154 0.050 Uiso 0.5 1 calc GR . . A 2
H18C H 0.5207 0.7004 0.0668 0.050 Uiso 0.5 1 calc GR . . A 2
C19 C 0.7678(4) 0.6745(5) 0.3006(5) 0.0307(12) Uani 0.5 1 d . . . A 2
H19A H 0.8111 0.6214 0.3365 0.046 Uiso 0.5 1 calc GR . . A 2
H19B H 0.7958 0.7375 0.3297 0.046 Uiso 0.5 1 calc GR . . A 2
H19C H 0.7581 0.6732 0.2340 0.046 Uiso 0.5 1 calc GR . . A 2
C20 C 0.7141(4) 0.6145(4) 0.4650(4) 0.0281(12) Uani 0.5 1 d . . . A 2
H20A H 0.6898 0.5876 0.5083 0.042 Uiso 0.5 1 calc GR . . A 2
H20B H 0.7478 0.6761 0.4914 0.042 Uiso 0.5 1 calc GR . . A 2
H20C H 0.7583 0.5677 0.4582 0.042 Uiso 0.5 1 calc GR . . A 2
C21 C 0.4850(4) 0.6245(4) 0.3832(4) 0.0299(12) Uani 0.5 1 d . . . A 2
H21A H 0.4180 0.6041 0.3479 0.045 Uiso 0.5 1 calc GR . . A 2
H21B H 0.4887 0.6830 0.4211 0.045 Uiso 0.5 1 calc GR . . A 2
H21C H 0.5221 0.5715 0.4261 0.045 Uiso 0.5 1 calc GR . . A 2
C22 C 0.4016(4) 0.7079(4) 0.1684(4) 0.0321(13) Uani 0.5 1 d . . . A 2
H22A H 0.3772 0.6941 0.0998 0.048 Uiso 0.5 1 calc GR . . A 2
H22B H 0.3913 0.7772 0.1775 0.048 Uiso 0.5 1 calc GR . . A 2
H22C H 0.3677 0.6672 0.1953 0.048 Uiso 0.5 1 calc GR . . A 2
C23 C 0.7968(4) 0.5000 0.7243(4) 0.109(4) Uani 1 2 d S T P . .
H23A H 0.8218 0.5356 0.7852 0.164 Uiso 0.5 1 calc GR . . B -1
H23B H 0.7823 0.4324 0.7344 0.164 Uiso 0.5 1 calc GR . . B -1
H23C H 0.7383 0.5320 0.6778 0.164 Uiso 0.5 1 calc GR . . B -1
C24 C 0.8707(3) 0.5000 0.6865(3) 0.0426(12) Uani 1 2 d S T P . .
C25 C 0.9049(2) 0.5866(3) 0.6681(3) 0.0480(9) Uani 1 1 d . . . . .
H25 H 0.8824 0.6472 0.6804 0.058 Uiso 1 1 calc R . . . .
C26 C 0.9715(2) 0.5864(2) 0.6323(3) 0.0413(8) Uani 1 1 d . . . . .
H26 H 0.9942 0.6466 0.6196 0.050 Uiso 1 1 calc R . . . .
C27 C 1.0048(3) 0.5000 0.6151(3) 0.0334(9) Uani 1 2 d S T P . .
H27 H 1.0513 0.5000 0.5912 0.040 Uiso 1 2 calc RS T P . .


_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 2.446(3) 5_665 ?
Gd1 N2 2.433(3) . ?
Gd1 C8 2.670(3) . ?
Gd1 C8 2.670(3) 6_565 ?
Gd1 C9 2.667(3) . ?
Gd1 C9 2.667(3) 6_565 ?
Gd1 C10 2.687(3) 6_565 ?
Gd1 C10 2.687(3) . ?
Gd1 C11 2.680(3) 6_565 ?
Gd1 C11 2.680(3) . ?
Gd1 C12 2.685(3) 6_565 ?
Gd1 C12 2.685(3) . ?
N1 Gd1 2.446(3) 5_665 ?
N1 C1 1.344(4) . ?
N1 C7 1.390(4) . ?
N2 C1 1.348(4) . ?
N2 C2 1.390(4) . ?
C1 C1 1.453(6) 5_665 ?
C2 C3 1.400(5) . ?
C2 C7 1.409(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.379(5) . ?
C6 C7 1.399(5) . ?
C8 C9 1.395(5) . ?
C8 C12 1.397(6) . ?
C8 C13 1.594(6) . ?
C8 C18 1.540(6) . ?
C9 C10 1.391(5) . ?
C9 C14 1.565(6) . ?
C9 C19 1.574(6) . ?
C10 C11 1.391(6) . ?
C10 C15 1.564(5) . ?
C10 C20 1.612(6) . ?
C11 C12 1.380(6) . ?
C11 C16 1.581(6) . ?
C11 C21 1.600(6) . ?
C12 C17 1.616(6) . ?
C12 C22 1.547(6) . ?
C23 C24 1.507(7) . ?
C24 C25 1.379(5) 6_565 ?
C24 C25 1.379(5) . ?
C25 C26 1.379(5) . ?
C26 C27 1.363(4) . ?
C27 C26 1.363(4) 6_565 ?

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 C8 81.57(7) 5_665 . ?
N1 Gd1 C8 81.57(6) 5_665 6_565 ?
N1 Gd1 C9 92.76(9) 5_665 . ?
N1 Gd1 C9 92.76(9) 5_665 6_565 ?
N1 Gd1 C10 122.85(9) 5_665 . ?
N1 Gd1 C10 122.85(9) 5_665 6_565 ?
N1 Gd1 C11 130.83(8) 5_665 . ?
N1 Gd1 C11 130.83(8) 5_665 6_565 ?
N1 Gd1 C12 103.50(10) 5_665 . ?
N1 Gd1 C12 103.50(10) 5_665 6_565 ?
N2 Gd1 N1 71.99(9) . 5_665 ?
N2 Gd1 C8 93.22(8) . . ?
N2 Gd1 C8 93.22(8) . 6_565 ?
N2 Gd1 C9 123.50(8) . . ?
N2 Gd1 C9 123.50(8) . 6_565 ?
N2 Gd1 C10 129.06(9) . 6_565 ?
N2 Gd1 C10 129.06(9) . . ?
N2 Gd1 C11 100.83(11) . 6_565 ?
N2 Gd1 C11 100.83(11) . . ?
N2 Gd1 C12 80.60(7) . . ?
N2 Gd1 C12 80.60(7) . 6_565 ?
C8 Gd1 C8 159.10(16) . 6_565 ?
C8 Gd1 C10 134.53(10) . 6_565 ?
C8 Gd1 C10 49.76(9) 6_565 6_565 ?
C8 Gd1 C10 49.76(9) . . ?
C8 Gd1 C10 134.53(10) 6_565 . ?
C8 Gd1 C11 147.30(11) . 6_565 ?
C8 Gd1 C11 49.72(10) 6_565 6_565 ?
C8 Gd1 C11 147.30(11) 6_565 . ?
C8 Gd1 C11 49.72(10) . . ?
C8 Gd1 C12 170.19(13) 6_565 . ?
C8 Gd1 C12 30.23(12) . . ?
C8 Gd1 C12 30.23(12) 6_565 6_565 ?
C8 Gd1 C12 170.19(13) . 6_565 ?
C9 Gd1 C8 139.20(11) 6_565 . ?
C9 Gd1 C8 139.20(11) . 6_565 ?
C9 Gd1 C8 30.30(11) . . ?
C9 Gd1 C8 30.30(11) 6_565 6_565 ?
C9 Gd1 C9 110.95(14) . 6_565 ?
C9 Gd1 C10 105.29(11) 6_565 . ?
C9 Gd1 C10 30.11(11) 6_565 6_565 ?
C9 Gd1 C10 30.11(11) . . ?
C9 Gd1 C10 105.29(11) . 6_565 ?
C9 Gd1 C11 49.74(9) . . ?
C9 Gd1 C11 126.89(14) . 6_565 ?
C9 Gd1 C11 49.74(9) 6_565 6_565 ?
C9 Gd1 C11 126.89(14) 6_565 . ?
C9 Gd1 C12 154.59(11) . 6_565 ?
C9 Gd1 C12 49.76(9) 6_565 6_565 ?
C9 Gd1 C12 154.60(11) 6_565 . ?
C9 Gd1 C12 49.76(9) . . ?
C10 Gd1 C10 86.48(13) . 6_565 ?
C11 Gd1 C10 99.84(12) . 6_565 ?
C11 Gd1 C10 30.04(12) 6_565 6_565 ?
C11 Gd1 C10 30.04(12) . . ?
C11 Gd1 C10 99.84(12) 6_565 . ?
C11 Gd1 C11 98.32(16) 6_565 . ?
C11 Gd1 C12 29.80(13) 6_565 6_565 ?
C11 Gd1 C12 29.80(13) . . ?
C11 Gd1 C12 123.71(13) . 6_565 ?
C11 Gd1 C12 123.71(13) 6_565 . ?
C12 Gd1 C10 49.43(10) 6_565 6_565 ?
C12 Gd1 C10 129.63(12) . 6_565 ?
C12 Gd1 C10 129.63(12) 6_565 . ?
C12 Gd1 C10 49.43(10) . . ?
C12 Gd1 C12 140.20(18) 6_565 . ?
C1 N1 Gd1 112.0(2) . 5_665 ?
C1 N1 C7 103.3(3) . . ?
C7 N1 Gd1 144.7(2) . 5_665 ?
C1 N2 Gd1 112.6(2) . . ?
C1 N2 C2 103.1(3) . . ?
C2 N2 Gd1 144.3(2) . . ?
N1 C1 N2 116.6(3) . . ?
N1 C1 C1 122.0(4) . 5_665 ?
N2 C1 C1 121.4(4) . 5_665 ?
N2 C2 C3 130.3(3) . . ?
N2 C2 C7 108.6(3) . . ?
C3 C2 C7 121.1(3) . . ?
C4 C3 C2 117.6(4) . . ?
C3 C4 C5 121.2(4) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 C7 117.7(3) . . ?
N1 C7 C2 108.4(3) . . ?
N1 C7 C6 130.8(3) . . ?
C6 C7 C2 120.8(3) . . ?
C9 C8 Gd1 74.73(17) . . ?
C9 C8 C12 107.5(3) . . ?
C9 C8 C13 106.7(4) . . ?
C9 C8 C18 146.3(4) . . ?
C12 C8 Gd1 75.46(19) . . ?
C12 C8 C13 145.2(4) . . ?
C12 C8 C18 106.0(4) . . ?
C13 C8 Gd1 119.9(3) . . ?
C18 C8 Gd1 116.8(3) . . ?
C8 C9 Gd1 74.97(18) . . ?
C8 C9 C14 144.9(4) . . ?
C8 C9 C19 107.8(4) . . ?
C10 C9 Gd1 75.74(17) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 106.8(4) . . ?
C10 C9 C19 144.0(4) . . ?
C14 C9 Gd1 118.8(3) . . ?
C19 C9 Gd1 117.1(3) . . ?
C9 C10 Gd1 74.15(18) . . ?
C9 C10 C11 107.9(3) . . ?
C9 C10 C15 145.5(4) . . ?
C9 C10 C20 104.5(4) . . ?
C11 C10 Gd1 74.70(18) . . ?
C11 C10 C15 104.7(4) . . ?
C11 C10 C20 146.9(4) . . ?
C15 C10 Gd1 126.2(2) . . ?
C20 C10 Gd1 121.4(3) . . ?
C10 C11 Gd1 75.26(19) . . ?
C10 C11 C16 145.7(4) . . ?
C10 C11 C21 104.5(4) . . ?
C12 C11 Gd1 75.28(18) . . ?
C12 C11 C10 108.3(3) . . ?
C12 C11 C16 105.6(4) . . ?
C12 C11 C21 146.7(4) . . ?
C16 C11 Gd1 118.9(3) . . ?
C21 C11 Gd1 119.0(3) . . ?
C8 C12 Gd1 74.31(17) . . ?
C8 C12 C17 105.6(4) . . ?
C8 C12 C22 145.2(5) . . ?
C11 C12 Gd1 74.9(2) . . ?
C11 C12 C8 108.2(3) . . ?
C11 C12 C17 145.4(4) . . ?
C11 C12 C22 106.3(4) . . ?
C17 C12 Gd1 121.6(3) . . ?
C22 C12 Gd1 119.2(3) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C23 120.9(2) 6_565 . ?
C25 C24 C25 118.2(4) 6_565 . ?
C24 C25 C26 120.8(3) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C26 120.0(4) 6_565 . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_fb176tol_corr
_database_code_depnum_ccdc_archive 'CCDC 2172769'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-04
_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         'C54 H68 Dy2 N4, 0.5(C8 H8), 0.5(C6 H8)'
_chemical_formula_sum            'C61 H76 Dy2 N4'
_chemical_formula_weight         1190.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5529(6)
_cell_length_b                   11.0230(6)
_cell_length_c                   12.4361(7)
_cell_angle_alpha                67.7720(10)
_cell_angle_beta                 87.5370(10)
_cell_angle_gamma                79.1990(10)
_cell_volume                     1314.78(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 52287 reflections, Rint = 0.0433
 (16948 with I > 3sig(I), Rint = 0.0143)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.153
_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 scans of 0.5° 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  0.0137
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10374
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5141
_reflns_number_total             5366
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.074
_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)+(0.0186P)²+1.8352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0475
_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. Others
 Fixed Sof: C31(0.5) H31(0.5) C29(0.5) H29(0.5) C32(0.5) H32(0.5) C30(0.5)
 H30(0.5) C33(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C34(0.5) H34(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C4(H4), C31(H31), C29(H29), C32(H32), C30(H30),
 C34(H34)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C)
;
_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 0.30512(2) 0.24035(2) 0.33669(2) 0.01774(4) Uani 1 1 d . . . . .
N1 N 0.44644(19) 0.03493(19) 0.35140(16) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.58264(19) -0.14846(19) 0.47486(17) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.5697(2) -0.1648(2) 0.3708(2) 0.0194(5) Uani 1 1 d . . . . .
C7 C 0.4863(2) -0.0521(2) 0.2950(2) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.4545(3) -0.0424(3) 0.1838(2) 0.0258(5) Uani 1 1 d . . . . .
H6 H 0.3987 0.0338 0.1323 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5075(2) -0.0291(2) 0.45593(19) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.6222(3) -0.2705(3) 0.3363(2) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.6785 -0.3470 0.3868 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3850(3) 0.3901(2) 0.1311(2) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.0781(3) 0.2099(3) 0.2752(3) 0.0327(6) Uani 1 1 d . . . . .
C9 C 0.1335(2) 0.0854(3) 0.3608(2) 0.0273(5) Uani 1 1 d . . . . .
C18 C 0.4965(3) 0.3418(2) 0.2050(2) 0.0274(5) Uani 1 1 d . . . . .
C8 C 0.1376(2) 0.1018(3) 0.4680(2) 0.0248(5) Uani 1 1 d . . . . .
C21 C 0.3549(2) 0.4835(2) 0.2688(2) 0.0241(5) Uani 1 1 d . . . . .
C5 C 0.5070(3) -0.1473(3) 0.1513(2) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.4868 -0.1432 0.0761 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4782(2) 0.3988(2) 0.2908(2) 0.0248(5) Uani 1 1 d . . . . .
C12 C 0.0854(2) 0.2368(3) 0.4487(2) 0.0282(6) Uani 1 1 d . . . . .
C4 C 0.5895(3) -0.2597(3) 0.2266(2) 0.0306(6) Uani 1 1 d . . . . .
H4 H 0.6238 -0.3303 0.2015 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0467(2) 0.3027(3) 0.3307(3) 0.0320(6) Uani 1 1 d . . . . .
C20 C 0.2984(3) 0.4793(2) 0.1691(2) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.1815(3) -0.0095(3) 0.5817(3) 0.0344(6) Uani 1 1 d . . . . .
H13A H 0.2633 -0.0627 0.5718 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.1162 -0.0662 0.6078 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.1938 0.0279 0.6398 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.2990(3) 0.5711(3) 0.3338(3) 0.0353(6) Uani 1 1 d . . . . .
H26A H 0.2047 0.5905 0.3247 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.3321 0.6547 0.3024 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.3239 0.5251 0.4164 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.0631(3) 0.2978(3) 0.5393(3) 0.0425(7) Uani 1 1 d . . . . .
H17A H 0.1120 0.2380 0.6108 0.064 Uiso 1 1 calc GR . . . .
H17B H -0.0291 0.3114 0.5554 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.0918 0.3838 0.5105 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.5764(3) 0.3814(3) 0.3816(3) 0.0370(7) Uani 1 1 d . . . . .
H25A H 0.5330 0.4028 0.4452 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.6378 0.4413 0.3471 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.6228 0.2889 0.4119 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.3699(4) 0.3655(3) 0.0215(2) 0.0432(8) Uani 1 1 d . . . . .
H23A H 0.4047 0.2718 0.0353 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.4169 0.4228 -0.0409 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.2782 0.3859 -0.0012 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.1799(3) 0.5700(3) 0.1016(3) 0.0395(7) Uani 1 1 d . . . . .
H27A H 0.1334 0.5204 0.0710 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.2053 0.6449 0.0369 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.1239 0.6041 0.1527 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.6190(3) 0.2589(3) 0.1854(3) 0.0421(8) Uani 1 1 d . . . . .
H24A H 0.6086 0.1657 0.2112 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.6904 0.2650 0.2297 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.6377 0.2920 0.1024 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.1652(3) -0.0455(3) 0.3449(3) 0.0415(7) Uani 1 1 d . . . . .
H14A H 0.1865 -0.0295 0.2638 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.0905 -0.0901 0.3648 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.2391 -0.1022 0.3958 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.0434(4) 0.2331(4) 0.1521(3) 0.0524(9) Uani 1 1 d . . . . .
H15A H 0.0386 0.3276 0.1033 0.079 Uiso 1 1 calc GR . . . .
H15B H -0.0405 0.2080 0.1497 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.1094 0.1788 0.1230 0.079 Uiso 1 1 calc GR . . . .
C16 C -0.0399(3) 0.4383(3) 0.2827(4) 0.0536(9) Uani 1 1 d . . . . .
H16A H -0.0031 0.5017 0.3040 0.080 Uiso 1 1 calc GR . . . .
H16B H -0.1258 0.4320 0.3153 0.080 Uiso 1 1 calc GR . . . .
H16C H -0.0469 0.4689 0.1979 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.0280(9) -0.0970(8) 0.0905(7) 0.043(2) Uiso 0.5 1 d . . P A 2
H31 H 0.0631 -0.1506 0.1663 0.052 Uiso 0.5 1 calc R . P A 2
C29 C 0.1940(8) -0.0011(9) -0.0469(8) 0.0552(19) Uiso 0.5 1 d . . P A 2
H29 H 0.2807 -0.0007 -0.0709 0.066 Uiso 0.5 1 calc R . P A 2
C32 C -0.0699(11) -0.1054(11) 0.1209(10) 0.082(3) Uiso 0.5 1 d . . P A 2
H32 H -0.0827 -0.1757 0.1914 0.098 Uiso 0.5 1 calc R . P A 2
C30 C 0.1611(9) -0.0828(9) 0.0447(8) 0.066(2) Uiso 0.5 1 d . . P A 2
H30 H 0.2299 -0.1456 0.0931 0.080 Uiso 0.5 1 calc R . P A 2
C33 C -0.0623(6) -0.0113(7) 0.0281(6) 0.0450(15) Uiso 0.5 1 d . . P B 1
C28 C 0.1723(11) 0.0502(11) -0.0933(10) 0.075(3) Uiso 0.5 1 d . . P C 1
H28A H 0.2391 0.0510 -0.0413 0.113 Uiso 0.5 1 calc GR . P C 1
H28B H 0.1475 0.1396 -0.1533 0.113 Uiso 0.5 1 calc GR . P C 1
H28C H 0.2061 -0.0133 -0.1301 0.113 Uiso 0.5 1 calc GR . P C 1
C34 C -0.0651(8) 0.0865(7) -0.0716(6) 0.0358(17) Uiso 0.5 1 d . . P B 1
H34 H -0.1160 0.1583 -0.1318 0.043 Uiso 0.5 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.4143(19) . ?
Dy1 N2 2.4319(19) 2_656 ?
Dy1 C19 2.668(2) . ?
Dy1 C10 2.663(3) . ?
Dy1 C9 2.648(2) . ?
Dy1 C18 2.681(2) . ?
Dy1 C8 2.646(2) . ?
Dy1 C21 2.636(2) . ?
Dy1 C22 2.658(2) . ?
Dy1 C12 2.652(2) . ?
Dy1 C11 2.681(3) . ?
Dy1 C20 2.660(2) . ?
N1 C7 1.386(3) . ?
N1 C1 1.346(3) . ?
N2 Dy1 2.4319(19) 2_656 ?
N2 C2 1.388(3) . ?
N2 C1 1.343(3) . ?
C2 C7 1.408(3) . ?
C2 C3 1.402(3) . ?
C7 C6 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(4) . ?
C1 C1 1.455(4) 2_656 ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C19 C18 1.413(4) . ?
C19 C20 1.415(4) . ?
C19 C23 1.507(4) . ?
C10 C9 1.416(4) . ?
C10 C11 1.421(4) . ?
C10 C15 1.503(4) . ?
C9 C8 1.414(4) . ?
C9 C14 1.504(4) . ?
C18 C22 1.420(4) . ?
C18 C24 1.505(4) . ?
C8 C12 1.417(4) . ?
C8 C13 1.500(4) . ?
C21 C22 1.421(4) . ?
C21 C20 1.419(4) . ?
C21 C26 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.400(4) . ?
C22 C25 1.500(4) . ?
C12 C11 1.408(4) . ?
C12 C17 1.506(4) . ?
C4 H4 0.9500 . ?
C11 C16 1.512(4) . ?
C20 C27 1.501(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.093(12) . ?
C31 C30 1.506(12) . ?
C29 H29 0.9500 . ?
C29 C32 1.628(14) 2 ?
C29 C30 1.240(12) . ?
C32 C29 1.628(14) 2 ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C33 C33 1.481(13) 2 ?
C33 C28 1.425(12) 2 ?
C33 C34 1.296(10) . ?
C33 C34 1.447(10) 2 ?
C28 C33 1.426(12) 2 ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 C33 1.447(10) 2 ?
C34 H34 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
N1 Dy1 N2 72.30(6) . 2_656 ?
N1 Dy1 C19 96.22(7) . . ?
N1 Dy1 C10 103.18(8) . . ?
N1 Dy1 C9 79.71(7) . . ?
N1 Dy1 C18 80.88(7) . . ?
N1 Dy1 C8 89.73(7) . . ?
N1 Dy1 C21 129.57(7) . . ?
N1 Dy1 C22 99.29(7) . . ?
N1 Dy1 C12 120.67(7) . . ?
N1 Dy1 C11 130.46(8) . . ?
N1 Dy1 C20 126.85(7) . . ?
N2 Dy1 C19 128.75(8) 2_656 . ?
N2 Dy1 C10 130.37(8) 2_656 . ?
N2 Dy1 C9 103.88(8) 2_656 . ?
N2 Dy1 C18 98.61(8) 2_656 . ?
N2 Dy1 C8 79.25(7) 2_656 . ?
N2 Dy1 C21 97.76(7) 2_656 . ?
N2 Dy1 C22 80.91(7) 2_656 . ?
N2 Dy1 C12 87.71(8) 2_656 . ?
N2 Dy1 C11 118.10(8) 2_656 . ?
N2 Dy1 C20 128.40(7) 2_656 . ?
C19 Dy1 C18 30.64(8) . . ?
C19 Dy1 C11 107.27(9) . . ?
C10 Dy1 C19 100.80(9) . . ?
C10 Dy1 C18 130.14(9) . . ?
C10 Dy1 C11 30.84(9) . . ?
C9 Dy1 C19 123.46(8) . . ?
C9 Dy1 C10 30.93(8) . . ?
C9 Dy1 C18 144.03(8) . . ?
C9 Dy1 C22 174.43(8) . . ?
C9 Dy1 C12 51.22(8) . . ?
C9 Dy1 C11 50.88(8) . . ?
C9 Dy1 C20 125.18(8) . . ?
C18 Dy1 C11 136.32(8) . . ?
C8 Dy1 C19 151.86(8) . . ?
C8 Dy1 C10 51.13(8) . . ?
C8 Dy1 C9 30.99(8) . . ?
C8 Dy1 C18 170.56(8) . . ?
C8 Dy1 C22 154.53(8) . . ?
C8 Dy1 C12 31.03(8) . . ?
C8 Dy1 C11 50.79(8) . . ?
C8 Dy1 C20 137.23(8) . . ?
C21 Dy1 C19 51.22(8) . . ?
C21 Dy1 C10 118.49(9) . . ?
C21 Dy1 C9 148.28(8) . . ?
C21 Dy1 C18 51.10(8) . . ?
C21 Dy1 C8 138.14(8) . . ?
C21 Dy1 C22 31.14(8) . . ?
C21 Dy1 C12 107.72(8) . . ?
C21 Dy1 C11 98.37(8) . . ?
C21 Dy1 C20 31.08(8) . . ?
C22 Dy1 C19 51.06(8) . . ?
C22 Dy1 C10 145.88(8) . . ?
C22 Dy1 C18 30.85(8) . . ?
C22 Dy1 C11 129.48(8) . . ?
C22 Dy1 C20 51.20(8) . . ?
C12 Dy1 C19 136.03(9) . . ?
C12 Dy1 C10 51.10(9) . . ?
C12 Dy1 C18 158.40(8) . . ?
C12 Dy1 C22 132.65(8) . . ?
C12 Dy1 C11 30.60(9) . . ?
C12 Dy1 C20 109.57(8) . . ?
C20 Dy1 C19 30.81(8) . . ?
C20 Dy1 C10 94.68(8) . . ?
C20 Dy1 C18 50.79(8) . . ?
C20 Dy1 C11 86.52(8) . . ?
C7 N1 Dy1 144.27(16) . . ?
C1 N1 Dy1 112.69(14) . . ?
C1 N1 C7 102.87(19) . . ?
C2 N2 Dy1 145.13(15) . 2_656 ?
C1 N2 Dy1 111.85(14) . 2_656 ?
C1 N2 C2 102.81(19) . . ?
N2 C2 C7 108.7(2) . . ?
N2 C2 C3 130.9(2) . . ?
C3 C2 C7 120.5(2) . . ?
N1 C7 C2 108.6(2) . . ?
N1 C7 C6 130.4(2) . . ?
C6 C7 C2 121.1(2) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 C7 117.7(2) . . ?
C5 C6 H6 121.2 . . ?
N1 C1 C1 121.1(3) . 2_656 ?
N2 C1 N1 117.1(2) . . ?
N2 C1 C1 121.8(3) . 2_656 ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
C18 C19 Dy1 75.19(14) . . ?
C18 C19 C20 108.1(2) . . ?
C18 C19 C23 125.4(3) . . ?
C20 C19 Dy1 74.29(14) . . ?
C20 C19 C23 125.9(3) . . ?
C23 C19 Dy1 122.98(18) . . ?
C9 C10 Dy1 73.97(14) . . ?
C9 C10 C11 107.6(2) . . ?
C9 C10 C15 125.3(3) . . ?
C11 C10 Dy1 75.30(15) . . ?
C11 C10 C15 126.6(3) . . ?
C15 C10 Dy1 122.7(2) . . ?
C10 C9 Dy1 75.10(15) . . ?
C10 C9 C14 126.0(3) . . ?
C8 C9 Dy1 74.43(14) . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 C14 125.4(3) . . ?
C14 C9 Dy1 122.93(17) . . ?
C19 C18 Dy1 74.17(14) . . ?
C19 C18 C22 108.2(2) . . ?
C19 C18 C24 125.1(3) . . ?
C22 C18 Dy1 73.67(14) . . ?
C22 C18 C24 126.3(3) . . ?
C24 C18 Dy1 124.14(17) . . ?
C9 C8 Dy1 74.58(14) . . ?
C9 C8 C12 108.0(2) . . ?
C9 C8 C13 124.3(2) . . ?
C12 C8 Dy1 74.71(14) . . ?
C12 C8 C13 127.5(3) . . ?
C13 C8 Dy1 120.02(16) . . ?
C22 C21 Dy1 75.27(14) . . ?
C22 C21 C26 125.9(2) . . ?
C20 C21 Dy1 75.38(14) . . ?
C20 C21 C22 108.0(2) . . ?
C20 C21 C26 125.9(2) . . ?
C26 C21 Dy1 119.33(17) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C18 C22 Dy1 75.47(14) . . ?
C18 C22 C21 107.7(2) . . ?
C18 C22 C25 125.7(2) . . ?
C21 C22 Dy1 73.59(14) . . ?
C21 C22 C25 126.4(2) . . ?
C25 C22 Dy1 120.79(17) . . ?
C8 C12 Dy1 74.25(14) . . ?
C8 C12 C17 126.7(3) . . ?
C11 C12 Dy1 75.84(15) . . ?
C11 C12 C8 108.0(2) . . ?
C11 C12 C17 125.2(3) . . ?
C17 C12 Dy1 120.19(18) . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C10 C11 Dy1 73.87(15) . . ?
C10 C11 C16 127.0(3) . . ?
C12 C11 Dy1 73.56(14) . . ?
C12 C11 C10 108.3(2) . . ?
C12 C11 C16 123.3(3) . . ?
C16 C11 Dy1 129.1(2) . . ?
C19 C20 Dy1 74.90(14) . . ?
C19 C20 C21 108.0(2) . . ?
C19 C20 C27 124.5(2) . . ?
C21 C20 Dy1 73.53(13) . . ?
C21 C20 C27 126.7(2) . . ?
C27 C20 Dy1 125.74(18) . . ?
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 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C31 H31 90.9 . . ?
C32 C31 C30 178.2(11) . . ?
C30 C31 H31 90.9 . . ?
C32 C29 H29 124.3 2 . ?
C30 C29 H29 124.3 . . ?
C30 C29 C32 111.4(8) . 2 ?
C31 C32 C29 120.8(10) . 2 ?
C31 C32 H32 119.6 . . ?
C29 C32 H32 119.6 2 . ?
C31 C30 H30 115.3 . . ?
C29 C30 C31 129.5(9) . . ?
C29 C30 H30 115.3 . . ?
C28 C33 C33 172.0(10) 2 2 ?
C28 C33 C34 119.6(8) 2 2 ?
C34 C33 C33 62.4(6) . 2 ?
C34 C33 C33 52.5(5) 2 2 ?
C34 C33 C28 125.5(8) . 2 ?
C34 C33 C34 114.9(6) . 2 ?
C33 C28 H28A 109.5 2 . ?
C33 C28 H28B 109.5 2 . ?
C33 C28 H28C 109.5 2 . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 C33 65.1(6) . 2 ?
C33 C34 H34 147.5 . . ?
C33 C34 H34 147.5 2 . ?

_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_fb315_tbbbim_5_cell_check
_database_code_depnum_ccdc_archive 'CCDC 2172768'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_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         'C54 H68 N4 Tb2, 2(C7 H8)'
_chemical_formula_sum            'C68 H84 N4 Tb2'
_chemical_formula_weight         1275.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H84N4Tb2
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   27.9083(18)
_cell_length_b                   13.6251(2)
_cell_length_c                   15.5343(10)
_cell_angle_alpha                90
_cell_angle_beta                 149.942(18)
_cell_angle_gamma                90
_cell_volume                     2958.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8150
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    11.915
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 2 0.0266
4 1 -1 0.0520
3 2 -3 0.0230
-5 0 1 0.0554
-7 -2 3 0.0458
6 2 -3 0.0322
5 0 -3 0.0294
-1 -1 2 0.0347
-3 -2 3 0.0324
4 3 -1 0.0355
5 3 -3 0.0229
1 -1 -1 0.0386
-1 -1 -1 0.0497
-5 4 4 0.0286
3 -2 -2 0.0284
1 -3 -1 0.0413
-5 3 1 0.0465
-1 2 0 0.0296
1 3 -1 0.0257
-1 -4 1 0.0402
1 3 1 0.0322
7 1 -4 0.0284
-4 0 3 0.0367

_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.055
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
-2.9979 1.9987 1.9983 0.2847 -0.0944 0.0238
3.9981 1.0001 -0.9993 -0.0622 -0.2976 -0.0526
2.9998 1.9987 -2.9986 0.0158 0.0508 -0.4124
-4.9970 -0.0010 0.9990 0.1727 0.3491 -0.0476
-6.9971 -1.9998 2.9982 0.1093 0.3472 0.2705
5.9978 1.9995 -2.9983 -0.0780 -0.2477 -0.3060
4.9977 0.0004 -2.9980 -0.2051 -0.0522 -0.2121
-1.0004 -0.9991 1.9991 -0.0154 -0.1494 0.2889
-2.9998 -1.9987 2.9986 -0.0158 -0.0508 0.4124
3.9989 2.9990 -0.9997 0.0962 -0.3936 -0.1821
4.9989 2.9987 -2.9986 0.0325 -0.1962 -0.4062
0.9993 -0.9995 -0.9992 -0.1267 0.0969 -0.0296
-0.9994 -1.0000 -0.9994 -0.0641 0.2960 -0.1006
-4.9964 3.9976 3.9967 0.5381 -0.2882 0.0830
2.9979 -1.9987 -1.9983 -0.2847 0.0944 -0.0238
0.9985 -2.9983 -0.9988 -0.2851 0.1929 0.0998
-4.9958 2.9973 0.9984 0.4102 0.2051 -0.2417
-0.9985 1.9986 -0.0005 0.1897 0.0035 -0.1649
1.0009 2.9982 -1.0000 0.1901 -0.0951 -0.2885
-1.0013 -3.9977 1.0002 -0.2693 0.1431 0.3532
1.0002 2.9988 0.9990 0.2225 -0.3920 -0.0289
6.9971 1.0000 -3.9975 -0.2047 -0.1508 -0.3356
-3.9983 -0.0001 2.9981 0.1738 -0.0473 0.2475

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.208
_diffrn_reflns_theta_min         3.174
_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 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  74.00   0.50    0.95    --   47.70  74.00  32.00   50
  2  ω     86.00 178.00   0.50    3.81    --  107.11  74.00  32.00  184
  3  ω    140.00 177.00   0.50    3.81    --  107.11  57.00  90.00   74
  4  ω    117.00 174.00   0.50    3.81    --  107.11  37.00 -30.00  114
  5  ω    143.00 178.00   0.50    3.81    --  107.11  77.00 -90.00   70
  6  ω     47.00  80.00   0.50    3.81    --  107.11 -74.00 -95.00   66
  7  ω     37.00  65.00   0.50    3.81    --  107.11 -57.00 -30.00   56
  8  ω     39.00  65.00   0.50    3.81    --  107.11 -57.00  30.00   52
  9  ω     35.00  61.00   0.50    3.81    --  107.11 -57.00  60.00   52
 10  ω     40.00  76.00   0.50    3.81    --  107.11-125.00 120.00   72
 11  ω     77.00 102.00   0.50    3.81    --  107.11-125.00 120.00   50
 12  ω     35.00  65.00   0.50    3.81    --  107.11 -57.00 150.00   60
 13  ω     42.00 104.00   0.50    3.81    --  107.11 -99.00 -30.00  124
 14  ω     52.00 102.00   0.50    3.81    --  107.11-125.00 -90.00  100
 15  ω     37.00  65.00   0.50    3.81    --  107.11 -57.00-180.00   56
 16  ω      1.00  26.00   0.50    0.95    --   47.70 -74.00 -95.00   50
 17  ω    -25.00  25.00   0.50    0.95    --   47.70 -19.00 -90.00  100
 18  ω    -26.00  15.00   0.50    0.95    --   47.70 -19.00-150.00   82
 19  ω     38.00  63.00   0.50    3.81    --  107.11 -57.00 -60.00   50
 20  ω    -69.00  19.00   0.50    0.95    --  -47.70  74.00  32.00  176
 21  ω    -39.00 -14.00   0.50    3.81    --  -86.25  37.00-120.00   50
 22  ω    -78.00 -24.00   0.50    3.81    --  -86.25  74.00  32.00  108
 23  ω   -113.00 -27.00   0.50    0.95    --  -47.70 -74.00 -95.00  172
 24  ω   -136.00-111.00   0.50    3.81    --  -86.25 -74.00 -95.00   50
 25  ω   -159.00-133.00   0.50    3.81    --  -86.25 -57.00   0.00   52
 26  ω   -158.00-132.00   0.50    3.81    --  -86.25 -77.00 -30.00   52
;
_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      -0.0313275000
_diffrn_orient_matrix_UB_12      0.0792548000
_diffrn_orient_matrix_UB_13      0.0162052000
_diffrn_orient_matrix_UB_21      -0.0995509000
_diffrn_orient_matrix_UB_22      -0.0480146000
_diffrn_orient_matrix_UB_23      -0.1485413000
_diffrn_orient_matrix_UB_31      0.0355013000
_diffrn_orient_matrix_UB_32      -0.0647440000
_diffrn_orient_matrix_UB_33      0.1299069000
_diffrn_oxdiff_digest_frames     
;
01b582c51b2d0432e1f422e9b0bbe32c4d02122c543
;
_diffrn_oxdiff_digest_hkl        
;
01743b24eef3a4245fb088edba31b018278de1
;
_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                3052
_reflns_number_total             3155
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         0.442
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.100
_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)+(0.0196P)²+10.2906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0620
_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. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C27(H27), C5(H5), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_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
Tb01 Tb 0.43135(2) 0.5000 0.58352(2) 0.01582(7) Uani 1 2 d S T P A .
N1 N 0.6231(2) 0.5000 0.6500(4) 0.0163(5) Uani 1 2 d S T P . .
N2 N 0.5717(2) 0.5000 0.7105(4) 0.0187(6) Uani 1 2 d S T P . .
C2 C 0.7025(2) 0.5000 0.8273(4) 0.0174(7) Uani 1 2 d S T P . .
C3 C 0.8003(3) 0.5000 0.9596(5) 0.0220(7) Uani 1 2 d S T P . .
H3 H 0.8219 0.5000 0.9352 0.026 Uiso 1 2 calc RS T P . .
C7 C 0.6708(2) 0.5000 0.8639(4) 0.0199(7) Uani 1 2 d S T P . .
C1 C 0.5491(2) 0.5000 0.5909(4) 0.0151(6) Uani 1 2 d S T P . .
C6 C 0.7360(3) 0.5000 1.0338(5) 0.0312(9) Uani 1 2 d S T P . .
H6 H 0.7149 0.5000 1.0591 0.037 Uiso 1 2 calc RS T P . .
C4 C 0.8643(3) 0.5000 1.1270(5) 0.0276(8) Uani 1 2 d S T P . .
H4 H 0.9310 0.5000 1.2193 0.033 Uiso 1 2 calc RS T P . .
C27 C -0.0047(3) 0.5000 0.1056(5) 0.0336(9) Uani 1 2 d S T P . .
H27 H -0.0510 0.5000 -0.0111 0.040 Uiso 1 2 calc RS T P . .
C5 C 0.8324(3) 0.5000 1.1633(5) 0.0370(10) Uani 1 2 d S T P . .
H5 H 0.8782 0.5000 1.2797 0.044 Uiso 1 2 calc RS T P . .
C11 C 0.3315(2) 0.3400(2) 0.4656(4) 0.0389(8) Uani 1 1 d . . . . .
C25 C 0.0949(2) 0.4131(3) 0.3580(4) 0.0475(9) Uani 1 1 d . . . . .
H25 H 0.1173 0.3523 0.4150 0.057 Uiso 1 1 calc R . . . .
C26 C 0.0286(2) 0.4136(2) 0.1898(4) 0.0427(8) Uani 1 1 d . . . . .
H26 H 0.0058 0.3532 0.1317 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1295(3) 0.5000 0.4454(5) 0.0431(13) Uani 1 2 d S T P . .
C9 C 0.4725(3) 0.3523(3) 0.7533(4) 0.0528(11) Uani 1 1 d . . . . .
C15 C 0.3586(4) 0.3824(4) 0.6834(7) 0.0229(10) Uani 0.5 1 d . . . A 1
H15A H 0.2927 0.4042 0.5907 0.034 Uiso 0.5 1 calc GR . . A 1
H15B H 0.4032 0.4325 0.7737 0.034 Uiso 0.5 1 calc GR . . A 1
H15C H 0.3697 0.3207 0.7315 0.034 Uiso 0.5 1 calc GR . . A 1
C23 C 0.2033(4) 0.5000 0.6312(7) 0.108(4) Uani 1 2 d S T P . .
H23A H 0.1776 0.4661 0.6417 0.161 Uiso 0.5 1 calc GR . . B -1
H23B H 0.2193 0.5678 0.6713 0.161 Uiso 0.5 1 calc GR . . B -1
H23C H 0.2611 0.4661 0.7011 0.161 Uiso 0.5 1 calc GR . . B -1
C17 C 0.3505(5) 0.2671(4) 0.3553(8) 0.0282(12) Uani 0.5 1 d . . . A 1
H17A H 0.3414 0.1961 0.3471 0.042 Uiso 0.5 1 calc GR . . A 1
H17B H 0.3898 0.2807 0.3656 0.042 Uiso 0.5 1 calc GR . . A 1
H17C H 0.2881 0.2991 0.2519 0.042 Uiso 0.5 1 calc GR . . A 1
C16 C 0.2206(3) 0.3491(4) 0.3072(6) 0.0252(11) Uani 0.5 1 d . . . C 1
H16A H 0.1953 0.2864 0.2886 0.038 Uiso 0.5 1 calc GR . . C 1
H16B H 0.1898 0.3662 0.2046 0.038 Uiso 0.5 1 calc GR . . C 1
H16C H 0.2076 0.4005 0.3295 0.038 Uiso 0.5 1 calc GR . . C 1
C14 C 0.5722(4) 0.3510(4) 0.9562(6) 0.0264(11) Uani 0.5 1 d . . . C 1
H14A H 0.6204 0.3207 0.9940 0.040 Uiso 0.5 1 calc GR . . C 1
H14B H 0.5666 0.3132 1.0009 0.040 Uiso 0.5 1 calc GR . . C 1
H14C H 0.5915 0.4184 0.9998 0.040 Uiso 0.5 1 calc GR . . C 1
C20 C 0.2872(4) 0.3862(4) 0.5383(8) 0.0281(12) Uani 0.5 1 d . . . A 2
H20A H 0.3113 0.4143 0.6296 0.042 Uiso 0.5 1 calc GR . . A 2
H20B H 0.2541 0.3244 0.4989 0.042 Uiso 0.5 1 calc GR . . A 2
H20C H 0.2426 0.4324 0.4419 0.042 Uiso 0.5 1 calc GR . . A 2
C19 C 0.5156(4) 0.3759(4) 0.9134(7) 0.0296(12) Uani 0.5 1 d . . . C 2
H19A H 0.5825 0.3963 1.0116 0.044 Uiso 0.5 1 calc GR . . C 2
H19B H 0.5120 0.3170 0.9439 0.044 Uiso 0.5 1 calc GR . . C 2
H19C H 0.4786 0.4288 0.8827 0.044 Uiso 0.5 1 calc GR . . C 2
C18 C 0.5989(4) 0.2923(5) 0.8651(8) 0.0343(13) Uani 0.5 1 d . . . A 2
H18A H 0.6237 0.3073 0.8462 0.051 Uiso 0.5 1 calc GR . . A 2
H18B H 0.6089 0.2225 0.8932 0.051 Uiso 0.5 1 calc GR . . A 2
H18C H 0.6326 0.3321 0.9603 0.051 Uiso 0.5 1 calc GR . . A 2
C22 C 0.4267(5) 0.2639(5) 0.4691(9) 0.0353(13) Uani 0.5 1 d . . . A 2
H22A H 0.3705 0.2684 0.3442 0.053 Uiso 0.5 1 calc GR . . A 2
H22B H 0.4447 0.1948 0.5042 0.053 Uiso 0.5 1 calc GR . . A 2
H22C H 0.4800 0.3000 0.5259 0.053 Uiso 0.5 1 calc GR . . A 2
C13 C 0.5679(4) 0.2640(5) 0.7586(8) 0.0323(13) Uani 0.5 1 d . . . A 1
H13A H 0.6281 0.3009 0.8544 0.048 Uiso 0.5 1 calc GR . . A 1
H13B H 0.5439 0.2631 0.6620 0.048 Uiso 0.5 1 calc GR . . A 1
H13C H 0.5790 0.1966 0.7955 0.048 Uiso 0.5 1 calc GR . . A 1
C21 C 0.2327(4) 0.3266(5) 0.2663(7) 0.0299(12) Uani 0.5 1 d . . . C 2
H21A H 0.1905 0.3813 0.2158 0.045 Uiso 0.5 1 calc GR . . C 2
H21B H 0.2037 0.2646 0.2395 0.045 Uiso 0.5 1 calc GR . . C 2
H21C H 0.2422 0.3255 0.2185 0.045 Uiso 0.5 1 calc GR . . C 2
C10 C 0.3749(3) 0.3660(2) 0.6108(6) 0.0447(8) Uani 1 1 d . . . . .
C8 C 0.4903(2) 0.3158(3) 0.6995(5) 0.0515(10) Uani 1 1 d . . . . .
C12 C 0.4031(3) 0.3087(2) 0.5213(5) 0.0432(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 N1 2.434(3) 5_666 ?
Tb01 N2 2.422(3) . ?
Tb01 C11 2.653(3) 6_565 ?
Tb01 C11 2.653(3) . ?
Tb01 C9 2.661(3) . ?
Tb01 C9 2.661(3) 6_565 ?
Tb01 C10 2.674(3) 6_565 ?
Tb01 C10 2.674(3) . ?
Tb01 C8 2.669(3) . ?
Tb01 C8 2.669(3) 6_565 ?
Tb01 C12 2.651(3) 6_565 ?
Tb01 C12 2.651(3) . ?
N1 Tb01 2.434(3) 5_666 ?
N1 C2 1.390(4) . ?
N1 C1 1.352(4) . ?
N2 C7 1.385(4) . ?
N2 C1 1.349(4) . ?
C2 C3 1.402(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.383(5) . ?
C7 C6 1.401(5) . ?
C1 C1 1.446(6) 5_666 ?
C6 C5 1.383(6) . ?
C4 C5 1.406(6) . ?
C27 C26 1.363(4) 6_565 ?
C27 C26 1.363(4) . ?
C11 C16 1.570(6) . ?
C11 C21 1.564(6) . ?
C11 C10 1.396(5) . ?
C11 C12 1.389(5) . ?
C25 C26 1.371(5) . ?
C25 C24 1.382(5) . ?
C24 C25 1.382(5) 6_565 ?
C24 C23 1.510(7) . ?
C9 C14 1.580(6) . ?
C9 C19 1.599(6) . ?
C9 C10 1.384(6) . ?
C9 C8 1.383(6) . ?
C15 C10 1.555(6) . ?
C17 C12 1.603(6) . ?
C20 C10 1.602(6) . ?
C18 C8 1.552(6) . ?
C22 C12 1.547(6) . ?
C13 C8 1.609(7) . ?
C8 C12 1.391(6) . ?

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 Tb01 C11 92.47(9) 5_666 . ?
N1 Tb01 C11 92.47(9) 5_666 6_565 ?
N1 Tb01 C9 130.87(8) 5_666 6_565 ?
N1 Tb01 C9 130.87(8) 5_666 . ?
N1 Tb01 C10 122.85(9) 5_666 . ?
N1 Tb01 C10 122.85(9) 5_666 6_565 ?
N1 Tb01 C8 103.36(11) 5_666 . ?
N1 Tb01 C8 103.36(11) 5_666 6_565 ?
N1 Tb01 C12 81.47(6) 5_666 . ?
N1 Tb01 C12 81.47(6) 5_666 6_565 ?
N2 Tb01 N1 72.37(10) . 5_666 ?
N2 Tb01 C11 123.68(8) . 6_565 ?
N2 Tb01 C11 123.68(8) . . ?
N2 Tb01 C9 100.77(12) . 6_565 ?
N2 Tb01 C9 100.77(12) . . ?
N2 Tb01 C10 129.09(9) . 6_565 ?
N2 Tb01 C10 129.09(9) . . ?
N2 Tb01 C8 80.37(7) . . ?
N2 Tb01 C8 80.37(7) . 6_565 ?
N2 Tb01 C12 93.34(8) . . ?
N2 Tb01 C12 93.34(8) . 6_565 ?
C11 Tb01 C11 110.52(14) . 6_565 ?
C11 Tb01 C9 126.86(14) 6_565 . ?
C11 Tb01 C9 126.86(14) . 6_565 ?
C11 Tb01 C9 50.00(10) 6_565 6_565 ?
C11 Tb01 C9 50.00(10) . . ?
C11 Tb01 C10 30.39(11) . . ?
C11 Tb01 C10 105.05(11) . 6_565 ?
C11 Tb01 C10 30.39(11) 6_565 6_565 ?
C11 Tb01 C10 105.06(11) 6_565 . ?
C11 Tb01 C8 154.74(11) 6_565 . ?
C11 Tb01 C8 50.10(10) . . ?
C11 Tb01 C8 154.74(11) . 6_565 ?
C11 Tb01 C8 50.10(10) 6_565 6_565 ?
C9 Tb01 C9 98.25(17) . 6_565 ?
C9 Tb01 C10 30.06(13) 6_565 6_565 ?
C9 Tb01 C10 99.63(12) 6_565 . ?
C9 Tb01 C10 30.06(13) . . ?
C9 Tb01 C10 99.63(12) . 6_565 ?
C9 Tb01 C8 30.08(13) 6_565 6_565 ?
C9 Tb01 C8 123.85(13) . 6_565 ?
C9 Tb01 C8 123.85(13) 6_565 . ?
C9 Tb01 C8 30.08(13) . . ?
C10 Tb01 C10 86.14(13) . 6_565 ?
C8 Tb01 C10 49.77(10) 6_565 6_565 ?
C8 Tb01 C10 129.70(12) 6_565 . ?
C8 Tb01 C10 129.70(12) . 6_565 ?
C8 Tb01 C10 49.77(10) . . ?
C8 Tb01 C8 140.29(19) 6_565 . ?
C12 Tb01 C11 138.82(12) . 6_565 ?
C12 Tb01 C11 30.36(11) 6_565 6_565 ?
C12 Tb01 C11 30.36(11) . . ?
C12 Tb01 C11 138.82(12) 6_565 . ?
C12 Tb01 C9 147.31(11) . 6_565 ?
C12 Tb01 C9 49.84(10) 6_565 6_565 ?
C12 Tb01 C9 49.84(10) . . ?
C12 Tb01 C9 147.31(11) 6_565 . ?
C12 Tb01 C10 134.33(10) . 6_565 ?
C12 Tb01 C10 134.33(10) 6_565 . ?
C12 Tb01 C10 49.93(9) . . ?
C12 Tb01 C10 49.93(9) 6_565 6_565 ?
C12 Tb01 C8 30.30(12) . . ?
C12 Tb01 C8 170.32(13) 6_565 . ?
C12 Tb01 C8 30.30(12) 6_565 6_565 ?
C12 Tb01 C8 170.32(13) . 6_565 ?
C12 Tb01 C12 158.84(16) . 6_565 ?
C2 N1 Tb01 145.3(2) . 5_666 ?
C1 N1 Tb01 111.8(2) . 5_666 ?
C1 N1 C2 102.9(3) . . ?
C7 N2 Tb01 144.5(2) . . ?
C1 N2 Tb01 112.3(2) . . ?
C1 N2 C7 103.2(3) . . ?
N1 C2 C3 130.2(3) . . ?
N1 C2 C7 108.7(3) . . ?
C3 C2 C7 121.1(3) . . ?
C4 C3 C2 117.5(3) . . ?
N2 C7 C2 108.8(3) . . ?
N2 C7 C6 130.2(3) . . ?
C6 C7 C2 121.0(3) . . ?
N1 C1 C1 121.7(4) . 5_666 ?
N2 C1 N1 116.5(3) . . ?
N2 C1 C1 121.8(4) . 5_666 ?
C5 C6 C7 117.4(4) . . ?
C3 C4 C5 121.3(3) . . ?
C26 C27 C26 119.6(4) . 6_565 ?
C6 C5 C4 121.7(4) . . ?
C16 C11 Tb01 119.0(3) . . ?
C21 C11 Tb01 117.4(3) . . ?
C10 C11 Tb01 75.62(17) . . ?
C10 C11 C16 106.8(4) . . ?
C10 C11 C21 143.8(4) . . ?
C12 C11 Tb01 74.76(18) . . ?
C12 C11 C16 145.2(4) . . ?
C12 C11 C21 108.5(4) . . ?
C12 C11 C10 107.6(3) . . ?
C26 C25 C24 120.7(3) . . ?
C27 C26 C25 120.5(3) . . ?
C25 C24 C25 118.0(4) . 6_565 ?
C25 C24 C23 121.0(2) . . ?
C25 C24 C23 121.0(2) 6_565 . ?
C14 C9 Tb01 119.3(3) . . ?
C19 C9 Tb01 119.2(3) . . ?
C10 C9 Tb01 75.46(19) . . ?
C10 C9 C14 145.3(4) . . ?
C10 C9 C19 104.5(4) . . ?
C8 C9 Tb01 75.26(18) . . ?
C8 C9 C14 105.6(4) . . ?
C8 C9 C19 146.4(4) . . ?
C8 C9 C10 108.7(3) . . ?
C11 C10 Tb01 73.99(18) . . ?
C11 C10 C15 144.9(4) . . ?
C11 C10 C20 104.2(4) . . ?
C9 C10 Tb01 74.48(18) . . ?
C9 C10 C11 107.8(3) . . ?
C9 C10 C15 105.4(4) . . ?
C9 C10 C20 147.4(4) . . ?
C15 C10 Tb01 126.8(3) . . ?
C20 C10 Tb01 121.5(3) . . ?
C9 C8 Tb01 74.7(2) . . ?
C9 C8 C18 106.3(4) . . ?
C9 C8 C13 145.4(4) . . ?
C9 C8 C12 107.6(3) . . ?
C18 C8 Tb01 119.4(3) . . ?
C13 C8 Tb01 122.4(3) . . ?
C12 C8 Tb01 74.16(18) . . ?
C12 C8 C18 145.9(5) . . ?
C12 C8 C13 106.2(4) . . ?
C11 C12 Tb01 74.88(17) . . ?
C11 C12 C17 106.6(4) . . ?
C11 C12 C22 146.2(4) . . ?
C11 C12 C8 108.3(3) . . ?
C17 C12 Tb01 120.2(3) . . ?
C22 C12 Tb01 116.9(3) . . ?
C8 C12 Tb01 75.54(19) . . ?
C8 C12 C17 144.5(4) . . ?
C8 C12 C22 105.3(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_fb486_gdbbim_k2_2_042522_corr2
_database_code_depnum_ccdc_archive 'CCDC 2172770'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, USA
United States of America
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14

# start Validation Reply Form
_vrf_PLAT971_fb486_gdbbim_k2_2_042522_corr2 
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Gd2             4.93 eA-3  
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT972_fb486_gdbbim_k2_2_042522_corr2 
;
PROBLEM: Check Calcd Resid. Dens.  0.62Ang From Gd2            -2.88 eA-3    
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT202_fb486_gdbbim_k2_2_042522_corr2 
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          5 Check 
              O7      C77     C78     C79     C80                                   
RESPONSE: These atoms belong to a cocrystallized tetrahydrofuran molecule with large thermal motion, which was modeled disordered over two positions. Attempts to model the atoms of these tetrahydrofuran molecules anisotropically were unsuccessful. 
;
_vrf_PLAT309_fb486_gdbbim_k2_2_042522_corr2 
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O8 Check       
RESPONSE: This oxygen atom is part of a cocrystallized tetrahydrofuran molecule with large thermal motion. Attempts to devise a reasonable disorder model with anisotropically refine carbon, hydrogen and oxygen atoms were unsuccessful. 
;
# end Validation Reply Form

_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         'C54 H68 Gd2 N4, C18 H36 K N2 O6, 3(C4 H8 O)'
_chemical_formula_sum            'C84 H128 Gd2 K N6 O9'
_chemical_formula_weight         1719.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.00780(10)
_cell_length_b                   18.0377(2)
_cell_length_c                   18.9498(2)
_cell_angle_alpha                81.5150(10)
_cell_angle_beta                 81.5720(10)
_cell_angle_gamma                74.8530(10)
_cell_volume                     4217.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47878
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9430
_cell_measurement_theta_min      2.2770
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1786
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1319
0 -1 0 0.1481
2 1 0 0.2939
-2 -1 0 0.2819
2 0 1 0.2893
0 -1 -2 0.1487
0 1 2 0.1270
2 0 -1 0.2915
0 -1 -1 0.1494
0 1 1 0.1253
2 1 1 0.2871
1 -2 -1 0.2007
-1 2 1 0.1563
2 2 1 0.2625
-1 0 0 0.2650
-2 1 0 0.2415
1 2 0 0.2122
1 -1 0 0.2504
0 2 -1 0.1450
2 2 -1 0.2669
-2 2 -1 0.2025
-2 -2 1 0.2952
1 -2 1 0.2359
0 1 -1 0.1509
2 1 -1 0.2836
2 -1 1 0.2733
0 0 1 0.1468
0 0 -1 0.1601
-1 0 -2 0.2167
-1 0 2 0.2034
1 0 2 0.2289
1 0 -1 0.2678
2 1 2 0.2667
-1 -2 -2 0.2079
1 2 2 0.1959
0 -2 -1 0.1445
-1 -2 -1 0.2271
0 2 1 0.1240
1 2 1 0.2006
-1 2 0 0.1591
-1 2 -1 0.1712
0 1 -2 0.1605
0 -1 1 0.1581
-1 2 2 0.1497
-2 1 -2 0.2112
-1 1 -2 0.1946
2 -1 2 0.2619
1 1 2 0.2154
1 -1 -2 0.2198
1 -2 -2 0.1863
-1 1 2 0.1697
0 -1 2 0.1450

_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.269
_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus. A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil. Data were 
measured based on the Pre-Experiment plugin of CrysAlisPro software. Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. 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  0.0360
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  19.00   0.50    1.40    --    5.06 -57.00 -90.00   66
  2  ω      1.00  27.00   0.50    1.40    --    5.06 -77.00 -30.00   52
  3  ω    -15.00  13.00   0.50    1.40    --    5.06 -57.00   0.00   56
  4  ω    -51.00   3.00   0.50    1.40    --    5.06 -19.00-120.00  108
  5  ω      1.00  28.00   0.50    1.40    --    5.06 -77.00  30.00   54
  6  ω    -13.00  13.00   0.50    1.40    --    5.06 -57.00 120.00   52
  7  ω    -77.00 -37.00   0.50    1.40    --   -5.37   0.00  60.00   80
  8  ω    -42.00   3.00   0.50    1.40    --   -5.37 -37.00   0.00   90
  9  ω    -27.00   0.00   0.50    1.40    --   -5.37  77.00 120.00   54
 10  ω     -5.00  62.00   0.50    1.40    --   -5.37   0.00  60.00  134
 11  ω    -20.00  15.00   0.50    1.40    --   -5.37  57.00-180.00   70
 12  ω     -4.00  34.00   0.50    1.40    --    5.06  37.00-120.00   76
 13  ω    -10.00  16.00   0.50    1.40    --    5.06  56.00 -60.12   52
 14  ω     -8.00  19.00   0.50    1.40    --    5.06  53.00 -15.58   54
 15  ω     -9.00  20.00   0.50    1.40    --    5.06  52.00  71.45   58
 16  ω     -4.00  22.00   0.50    1.40    --    5.06  50.00  94.94   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18560
_reflns_number_total             21844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.827
_refine_diff_density_min         -2.514
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         21844
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+11.0478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O7(0.75) O8(0.25) C73(0.25) H73A(0.25) H73B(0.25) C74(0.25)
 H74A(0.25) H74B(0.25) C75(0.25) H75A(0.25) H75B(0.25) C76(0.25) H76A(0.25)
 H76B(0.25) C77(0.75) H77A(0.75) H77B(0.75) C78(0.75) H78A(0.75) H78B(0.75)
 C79(0.75) H79A(0.75) H79B(0.75) C80(0.75) H80A(0.75) H80B(0.75) O9(0.5)
 C81(0.5) H81A(0.5) H81B(0.5) C82(0.5) H82A(0.5) H82B(0.5) C83(0.5) H83A(0.5)
 H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5) O10(0.5) C85(0.5) H85A(0.5) H85B(0.5)
 C86(0.5) H86A(0.5) H86B(0.5) C87(0.5) H87A(0.5) H87B(0.5) C88(0.5) H88A(0.5)
 H88B(0.5) O11(0.5) C89(0.5) H89A(0.5) H89B(0.5) C90(0.5) H90A(0.5) H90B(0.5)
 C91(0.5) H91A(0.5) H91B(0.5) C92(0.5) H92A(0.5) H92B(0.5) O12(0.5) C93(0.5)
 H93A(0.5) H93B(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5)
 C96(0.5) H96A(0.5) H96B(0.5)
 Fixed Uiso: H22A(0.043) H22B(0.043) H22C(0.043) H23A(0.046) H23B(0.046)
 H23C(0.046) H73A(0.054) H73B(0.054) H74A(0.067) H74B(0.067) H75A(0.079)
 H75B(0.079) H76A(0.152) H76B(0.152) H77A(0.075) H77B(0.075) H78A(0.083)
 H78B(0.083) H79A(0.083) H79B(0.083) H80A(0.101) H80B(0.101) H81A(0.111)
 H81B(0.111) H82A(0.1) H82B(0.1) H83A(0.1) H83B(0.1) H84A(0.1) H84B(0.1)
 H85A(0.068) H85B(0.068) H86A(0.1) H86B(0.1) H87A(0.1) H87B(0.1) H88A(0.1)
 H88B(0.1) H89A(0.138) H89B(0.138) H90A(0.138) H90B(0.138) H91A(0.138)
 H91B(0.138) H92A(0.138) H92B(0.138) H93A(0.138) H93B(0.138) H94A(0.138)
 H94B(0.138) H95A(0.138) H95B(0.138) H96A(0.138) H96B(0.138)
 Fixed X: H4(-0.2184) H5(-0.2517) H6(-0.1112) H7(0.0683) H10(0.4863)
 H11(0.5221) H12(0.3836) H13(0.2028) H20A(-0.2949) H20B(-0.3538) H20C(-0.3485)
 H21A(-0.0341) H21B(-0.1579) H21C(-0.1241) H22A(0.1194) H22B(0.0564)
 H22C(0.0935) H23A(-0.0748) H23B(-0.0148) H23C(0.0401) H24A(-0.3103) H24B(-
 0.3204) H24C(-0.2363) H30A(-0.2198) H30B(-0.1654) H30C(-0.0993) H31A(0.0766)
 H31B(0.1016) H31C(0.1547) H32A(0.1604) H32B(0.1041) H32C(0.0886) H33A(-0.0989)
 H33B(-0.1297) H33C(-0.2174) H34A(-0.3228) H34B(-0.324) H34C(-0.3217)
 H40A(0.2533) H40B(0.2777) H40C(0.3659) H41A(0.16) H41B(0.2102) H41C(0.1568)
 H42A(0.3617) H42B(0.4215) H42C(0.2944) H43A(0.6062) H43B(0.6253) H43C(0.5581)
 H44A(0.5175) H44B(0.5946) H44C(0.5909) H50A(0.5778) H50B(0.58) H50C(0.5866)
 H51A(0.336) H51B(0.4104) H51C(0.4588) H52A(0.0948) H52B(0.1529) H52C(0.1599)
 H53A(0.1829) H53B(0.1762) H53C(0.1056) H54A(0.4933) H54B(0.4023) H54C(0.38)
 H55A(0.2084) H55B(0.2903) H56A(0.1812) H56B(0.2318) H57A(0.2928) H57B(0.2458)
 H58A(0.4258) H58B(0.3836) H59A(0.55) H59B(0.6103) H60A(0.7138) H60B(0.6211)
 H61A(0.2914) H61B(0.2706) H62A(0.3841) H62B(0.4704) H63A(0.5839) H63B(0.4795)
 H64A(0.4971) H64B(0.5994) H65A(0.7049) H65B(0.6134) H66A(0.7913) H66B(0.8067)
 H67A(0.3548) H67B(0.4538) H68A(0.5056) H68B(0.4483) H69A(0.6283) H69B(0.6775)
 H70A(0.7782) H70B(0.8134) H71A(0.8819) H71B(0.8335) H72A(0.8573) H72B(0.7681)
 H73A(0.5077) H73B(0.5069) H74A(0.43) H74B(0.437) H75A(0.2452) H75B(0.2348)
 H76A(0.2469) H76B(0.2212) H77A(0.2949) H77B(0.3995) H78A(0.3861) H78B(0.2609)
 H79A(0.2666) H79B(0.3906) H80A(0.4222) H80B(0.3092) H81A(0.2699) H81B(0.3149)
 H82A(0.1819) H82B(0.2797) H83A(0.1775) H83B(0.0872) H84A(0.0608) H84B(0.02)
 H85A(0.2623) H85B(0.2415) H86A(0.2803) H86B(0.2296) H87A(0.1367) H87B(0.0946)
 H88A(0.0306) H88B(-0.0094) H89A(-0.0692) H89B(-0.0283) H90A(-0.0081)
 H90B(0.079) H91A(-0.0154) H91B(-0.0378) H92A(-0.1991) H92B(-0.2049) H93A(-
 0.2231) H93B(-0.1479) H94A(-0.0793) H94B(-0.0265) H95A(0.0563) H95B(0.0661)
 H96A(-0.0362) H96B(-0.0774)
 Fixed Y: H4(0.417) H5(0.5073) H6(0.5402) H7(0.4839) H10(0.1781) H11(0.0782)
 H12(0.0393) H13(0.0982) H20A(0.4035) H20B(0.4) H20C(0.3334) H21A(0.4391)
 H21B(0.4709) H21C(0.4467) H22A(0.2534) H22B(0.3209) H22C(0.3414) H23A(0.1214)
 H23B(0.1694) H23C(0.1336) H24A(0.2028) H24B(0.2295) H24C(0.1512) H30A(0.2766)
 H30B(0.2105) H30C(0.2693) H31A(0.2021) H31B(0.1113) H31C(0.1422) H32A(0.055)
 H32B(-0.0132) H32C(0.0256) H33A(0.0483) H33B(-0.0014) H33C(0.0705)
 H34A(0.1597) H34B(0.166) H34C(0.2401) H40A(0.4716) H40B(0.4287) H40C(0.4656)
 H41A(0.2734) H41B(0.2668) H41C(0.3499) H42A(0.1533) H42B(0.1216) H42C(0.1563)
 H43A(0.2495) H43B(0.195) H43C(0.1748) H44A(0.4363) H44B(0.3583) H44C(0.376)
 H50A(0.3544) H50B(0.4326) H50C(0.4294) H51A(0.3395) H51B(0.3932) H51C(0.3224)
 H52A(0.4762) H52B(0.4904) H52C(0.4041) H53A(0.5613) H53B(0.6157) H53C(0.5533)
 H54A(0.5223) H54B(0.5957) H54C(0.544) H55A(0.3999) H55B(0.434) H56A(0.3748)
 H56B(0.2935) H57A(0.2527) H57B(0.3404) H58A(0.3465) H58B(0.286) H59A(0.2161)
 H59B(0.2669) H60A(0.1362) H60B(0.1071) H61A(0.312) H61B(0.2648) H62A(0.1839)
 H62B(0.2346) H63A(0.1042) H63B(0.0702) H64A(0.0478) H64B(-0.0013) H65A(-
 0.0092) H65B(0.0437) H66A(0.0461) H66B(0.0856) H67A(0.4302) H67B(0.3587)
 H68A(0.4679) H68B(0.452) H69A(0.4339) H69B(0.4405) H70A(0.3087) H70B(0.3658)
 H71A(0.2569) H71B(0.1974) H72A(0.1635) H72B(0.2406) H73A(-0.0214) H73B(0.0582)
 H74A(0.1197) H74B(0.0397) H75A(0.0486) H75B(0.1358) H76A(0.1021) H76B(0.0248)
 H77A(0.0905) H77B(0.1245) H78A(0.1309) H78B(0.1408) H79A(0.0313) H79B(0.0232)
 H80A(-0.0725) H80B(-0.0381) H81A(-0.0156) H81B(0.0081) H82A(0.1096)
 H82B(0.1265) H83A(0.1487) H83B(0.1851) H84A(0.0723) H84B(0.0776) H85A(-0.0001)
 H85B(-0.0066) H86A(0.1122) H86B(0.1123) H87A(0.1699) H87B(0.1854) H88A(0.112)
 H88B(0.1255) H89A(0.1694) H89B(0.1621) H90A(0.2781) H90B(0.237) H91A(0.3102)
 H91B(0.3732) H92A(0.3362) H92B(0.3554) H93A(0.2835) H93B(0.215) H94A(0.3173)
 H94B(0.2262) H95A(0.2472) H95B(0.3223) H96A(0.3412) H96B(0.4011)
 Fixed Z: H4(0.7583) H5(0.6562) H6(0.5778) H7(0.5984) H10(0.8234) H11(0.9186)
 H12(0.9934) H13(0.9771) H20A(0.8928) H20B(0.9731) H20C(0.9245) H21A(0.9379)
 H21B(0.9659) H21C(0.8863) H22A(1.0185) H22B(1.0662) H22C(0.9829) H23A(1.0736)
 H23B(1.1112) H23C(1.0384) H24A(0.9873) H24B(1.0654) H24C(1.0457) H30A(0.718)
 H30B(0.6668) H30C(0.681) H31A(0.6892) H31B(0.6836) H31C(0.7408) H32A(0.8439)
 H32B(0.8402) H32C(0.913) H33A(0.973) H33B(0.9196) H33C(0.9495) H34A(0.8839)
 H34B(0.7989) H34C(0.8353) H40A(0.5477) H40B(0.4768) H40C(0.4989) H41A(0.6042)
 H41B(0.5224) H41C(0.5489) H42A(0.6988) H42B(0.6252) H42C(0.6338) H43A(0.6716)
 H43B(0.6091) H43C(0.684) H44A(0.5458) H44B(0.5192) H44C(0.6) H50A(0.7591)
 H50B(0.7885) H50C(0.704) H51A(0.9031) H51B(0.9158) H51C(0.8691) H52A(0.8269)
 H52B(0.8907) H52C(0.8757) H53A(0.6508) H53B(0.7117) H53C(0.724) H54A(0.6348)
 H54B(0.6586) H54C(0.6035) H55A(0.1473) H55B(0.1806) H56A(0.2719) H56B(0.2402)
 H57A(0.3628) H57B(0.3802) H58A(0.3904) H58B(0.4512) H59A(0.4686) H59B(0.4078)
 H60A(0.4294) H60B(0.4033) H61A(0.053) H61B(0.1298) H62A(0.0477) H62B(0.0408)
 H63A(0.0856) H63B(0.099) H64A(0.2248) H64B(0.1792) H65A(0.268) H65B(0.3183)
 H66A(0.3364) H66B(0.2555) H67A(0.0535) H67B(0.0366) H68A(0.0675) H68B(0.1473)
 H69A(0.1811) H69B(0.0983) H70A(0.1183) H70B(0.1622) H71A(0.2396) H71B(0.2075)
 H72A(0.3328) H72B(0.3493) H73A(0.45) H73B(0.3999) H74A(0.4831) H74B(0.5345)
 H75A(0.5314) H75B(0.4919) H76A(0.3934) H76B(0.4337) H77A(0.3576) H77B(0.3502)
 H78A(0.4715) H78B(0.4657) H79A(0.5265) H79B(0.5353) H80A(0.4633) H80B(0.4309)
 H81A(0.1833) H81B(0.2492) H82A(0.149) H82B(0.1823) H83A(0.2924) H83B(0.2385)
 H84A(0.3362) H84B(0.259) H85A(0.2657) H85B(0.185) H86A(0.2263) H86B(0.1538)
 H87A(0.2745) H87B(0.1972) H88A(0.3101) H88B(0.2322) H89A(0.4336) H89B(0.5111)
 H90A(0.3924) H90B(0.4475) H91A(0.5385) H91B(0.4691) H92A(0.5513) H92B(0.4661)
 H93A(0.4268) H93B(0.4742) H94A(0.3565) H94B(0.3751) H95A(0.4688) H95B(0.4128)
 H96A(0.5398) H96B(0.4722)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.04968(2) 0.23587(2) 0.87839(2) 0.01464(4) Uani 1 1 d . . . . .
Gd2 Gd 0.31641(2) 0.35781(2) 0.70329(2) 0.01556(4) Uani 1 1 d . . . . .
N1 N 0.1275(2) 0.37152(15) 0.71337(14) 0.0153(5) Uani 1 1 d . . . . .
N2 N -0.0135(2) 0.33644(16) 0.78936(15) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.2802(2) 0.25838(15) 0.79465(14) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.1407(2) 0.21919(15) 0.86922(14) 0.0163(5) Uani 1 1 d . . . . .
C1 C 0.0962(2) 0.32476(17) 0.77241(16) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.0315(2) 0.41494(17) 0.69000(16) 0.0149(5) Uani 1 1 d . . . . .
C3 C -0.0547(2) 0.39409(17) 0.73709(17) 0.0161(6) Uani 1 1 d . . . . .
C4 C -0.1607(3) 0.4294(2) 0.7258(2) 0.0239(7) Uani 1 1 d . . . . .
H4 H -0.2184 0.4170 0.7583 0.034(12) Uiso 1 1 calc R . . . .
C5 C -0.1799(3) 0.4835(2) 0.6654(2) 0.0253(7) Uani 1 1 d . . . . .
H5 H -0.2517 0.5073 0.6562 0.032(12) Uiso 1 1 calc R . . . .
C6 C -0.0958(3) 0.5033(2) 0.61852(19) 0.0239(7) Uani 1 1 d . . . . .
H6 H -0.1112 0.5402 0.5778 0.039(13) Uiso 1 1 calc R . . . .
C7 C 0.0112(3) 0.46974(19) 0.63021(17) 0.0197(6) Uani 1 1 d . . . . .
H7 H 0.0683 0.4839 0.5984 0.033(12) Uiso 1 1 calc R . . . .
C8 C 0.1706(2) 0.26867(17) 0.81142(16) 0.0135(5) Uani 1 1 d . . . . .
C9 C 0.3225(2) 0.19844(17) 0.84446(16) 0.0151(6) Uani 1 1 d . . . . .
C10 C 0.4293(3) 0.16261(19) 0.85420(18) 0.0208(6) Uani 1 1 d . . . . .
H10 H 0.4863 0.1781 0.8234 0.034(12) Uiso 1 1 calc R . . . .
C11 C 0.4501(3) 0.10300(19) 0.91083(19) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.5221 0.0782 0.9186 0.043(13) Uiso 1 1 calc R . . . .
C12 C 0.3671(3) 0.07979(18) 0.95554(18) 0.0202(6) Uani 1 1 d . . . . .
H12 H 0.3836 0.0393 0.9934 0.020(10) Uiso 1 1 calc R . . . .
C13 C 0.2591(3) 0.11472(19) 0.94634(17) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.2028 0.0982 0.9771 0.017(9) Uiso 1 1 calc R . . . .
C14 C 0.2374(2) 0.17448(17) 0.89059(16) 0.0148(5) Uani 1 1 d . . . . .
C15 C -0.2057(2) 0.32379(19) 0.96344(17) 0.0182(6) Uani 1 1 d . . . . .
C16 C -0.1149(2) 0.35335(18) 0.96351(17) 0.0182(6) Uani 1 1 d . . . . .
C17 C -0.0377(2) 0.29555(19) 0.99993(17) 0.0190(6) Uani 1 1 d . . . . .
C18 C -0.0818(3) 0.23043(19) 1.02218(17) 0.0193(6) Uani 1 1 d . . . . .
C19 C -0.1866(3) 0.24833(19) 1.00082(17) 0.0193(6) Uani 1 1 d . . . . .
C20 C -0.3098(3) 0.3691(2) 0.9361(2) 0.0294(8) Uani 1 1 d . . . . .
H20A H -0.2949 0.4035 0.8928 0.047(14) Uiso 1 1 calc GR . . . .
H20B H -0.3538 0.4000 0.9731 0.069(18) Uiso 1 1 calc GR . . . .
H20C H -0.3485 0.3334 0.9245 0.062(17) Uiso 1 1 calc GR . . . .
C21 C -0.1071(3) 0.4346(2) 0.9360(2) 0.0281(8) Uani 1 1 d . . . . .
H21A H -0.0341 0.4391 0.9379 0.07(2) Uiso 1 1 calc GR . . . .
H21B H -0.1579 0.4709 0.9659 0.064(17) Uiso 1 1 calc GR . . . .
H21C H -0.1241 0.4467 0.8863 0.056(16) Uiso 1 1 calc GR . . . .
C22 C 0.0670(3) 0.3035(2) 1.0185(2) 0.0284(8) Uani 1 1 d . . . . .
H22A H 0.1194 0.2534 1.0185 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.0564 0.3209 1.0662 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.0935 0.3414 0.9829 0.043 Uiso 1 1 calc GR . . . .
C23 C -0.0282(3) 0.1573(2) 1.0651(2) 0.0309(8) Uani 1 1 d . . . . .
H23A H -0.0748 0.1214 1.0736 0.046 Uiso 1 1 calc GR . . . .
H23B H -0.0148 0.1694 1.1112 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.0401 0.1336 1.0384 0.046 Uiso 1 1 calc GR . . . .
C24 C -0.2707(3) 0.2041(2) 1.0271(2) 0.0295(8) Uani 1 1 d . . . . .
H24A H -0.3103 0.2028 0.9873 0.042(13) Uiso 1 1 calc GR . . . .
H24B H -0.3204 0.2295 1.0654 0.037(12) Uiso 1 1 calc GR . . . .
H24C H -0.2363 0.1512 1.0457 0.034(12) Uiso 1 1 calc GR . . . .
C25 C -0.1116(3) 0.18625(19) 0.76626(17) 0.0201(6) Uani 1 1 d . . . . .
C26 C -0.0036(3) 0.14474(19) 0.77117(17) 0.0194(6) Uani 1 1 d . . . . .
C27 C -0.0011(3) 0.09391(18) 0.83618(17) 0.0182(6) Uani 1 1 d . . . . .
C28 C -0.1072(3) 0.10314(19) 0.87059(17) 0.0195(6) Uani 1 1 d . . . . .
C29 C -0.1758(3) 0.1611(2) 0.82743(18) 0.0208(6) Uani 1 1 d . . . . .
C30 C -0.1526(3) 0.2404(2) 0.7025(2) 0.0287(8) Uani 1 1 d . . . . .
H30A H -0.2198 0.2766 0.7180 0.045(14) Uiso 1 1 calc GR . . . .
H30B H -0.1654 0.2105 0.6668 0.047(14) Uiso 1 1 calc GR . . . .
H30C H -0.0993 0.2693 0.6810 0.024(10) Uiso 1 1 calc GR . . . .
C31 C 0.0904(3) 0.1506(2) 0.71646(18) 0.0245(7) Uani 1 1 d . . . . .
H31A H 0.0766 0.2021 0.6892 0.055(15) Uiso 1 1 calc GR . . . .
H31B H 0.1016 0.1113 0.6836 0.046(14) Uiso 1 1 calc GR . . . .
H31C H 0.1547 0.1422 0.7408 0.034(12) Uiso 1 1 calc GR . . . .
C32 C 0.0965(3) 0.0352(2) 0.8604(2) 0.0240(7) Uani 1 1 d . . . . .
H32A H 0.1604 0.0550 0.8439 0.040(13) Uiso 1 1 calc GR . . . .
H32B H 0.1041 -0.0132 0.8402 0.033(12) Uiso 1 1 calc GR . . . .
H32C H 0.0886 0.0256 0.9130 0.034(12) Uiso 1 1 calc GR . . . .
C33 C -0.1412(3) 0.0506(2) 0.93362(19) 0.0264(7) Uani 1 1 d . . . . .
H33A H -0.0989 0.0483 0.9730 0.030(11) Uiso 1 1 calc GR . . . .
H33B H -0.1297 -0.0014 0.9196 0.038(12) Uiso 1 1 calc GR . . . .
H33C H -0.2174 0.0705 0.9495 0.052(15) Uiso 1 1 calc GR . . . .
C34 C -0.2967(3) 0.1837(2) 0.8372(2) 0.0299(8) Uani 1 1 d . . . . .
H34A H -0.3228 0.1597 0.8839 0.043(13) Uiso 1 1 calc GR . . . .
H34B H -0.3240 0.1660 0.7989 0.037(12) Uiso 1 1 calc GR . . . .
H34C H -0.3217 0.2401 0.8353 0.062(17) Uiso 1 1 calc GR . . . .
C35 C 0.3553(3) 0.36371(19) 0.56047(16) 0.0189(6) Uani 1 1 d . . . . .
C36 C 0.3055(3) 0.30120(19) 0.58190(17) 0.0189(6) Uani 1 1 d . . . . .
C37 C 0.3788(3) 0.24009(19) 0.61811(17) 0.0203(6) Uani 1 1 d . . . . .
C38 C 0.4729(3) 0.2648(2) 0.61985(18) 0.0219(6) Uani 1 1 d . . . . .
C39 C 0.4595(3) 0.34053(19) 0.58325(17) 0.0202(6) Uani 1 1 d . . . . .
C40 C 0.3090(3) 0.4390(2) 0.51720(19) 0.0255(7) Uani 1 1 d . . . . .
H40A H 0.2533 0.4716 0.5477 0.08(2) Uiso 1 1 calc GR . . . .
H40B H 0.2777 0.4287 0.4768 0.08(2) Uiso 1 1 calc GR . . . .
H40C H 0.3659 0.4656 0.4989 0.09(2) Uiso 1 1 calc GR . . . .
C41 C 0.1988(3) 0.2975(2) 0.56266(19) 0.0248(7) Uani 1 1 d . . . . .
H41A H 0.1600 0.2734 0.6042 0.068(18) Uiso 1 1 calc GR . . . .
H41B H 0.2102 0.2668 0.5224 0.051(15) Uiso 1 1 calc GR . . . .
H41C H 0.1568 0.3499 0.5489 0.069(18) Uiso 1 1 calc GR . . . .
C42 C 0.3627(3) 0.1609(2) 0.6465(2) 0.0277(7) Uani 1 1 d . . . . .
H42A H 0.3617 0.1533 0.6988 0.053(15) Uiso 1 1 calc GR . . . .
H42B H 0.4215 0.1216 0.6252 0.053(15) Uiso 1 1 calc GR . . . .
H42C H 0.2944 0.1563 0.6338 0.047(14) Uiso 1 1 calc GR . . . .
C43 C 0.5745(3) 0.2168(2) 0.6487(2) 0.0334(8) Uani 1 1 d . . . . .
H43A H 0.6062 0.2495 0.6716 0.064(18) Uiso 1 1 calc GR . . . .
H43B H 0.6253 0.1950 0.6091 0.051(15) Uiso 1 1 calc GR . . . .
H43C H 0.5581 0.1748 0.6840 0.068(18) Uiso 1 1 calc GR . . . .
C44 C 0.5484(3) 0.3813(2) 0.5600(2) 0.0276(7) Uani 1 1 d . . . . .
H44A H 0.5175 0.4363 0.5458 0.047(14) Uiso 1 1 calc GR . . . .
H44B H 0.5946 0.3583 0.5192 0.048(14) Uiso 1 1 calc GR . . . .
H44C H 0.5909 0.3760 0.6000 0.020(10) Uiso 1 1 calc GR . . . .
C45 C 0.4350(3) 0.43630(19) 0.75586(18) 0.0207(6) Uani 1 1 d . . . . .
C46 C 0.3629(3) 0.41545(19) 0.81463(17) 0.0211(6) Uani 1 1 d . . . . .
C47 C 0.2577(3) 0.4577(2) 0.80244(18) 0.0208(6) Uani 1 1 d . . . . .
C48 C 0.2642(3) 0.50482(19) 0.73589(18) 0.0199(6) Uani 1 1 d . . . . .
C49 C 0.3735(3) 0.49271(19) 0.70761(17) 0.0188(6) Uani 1 1 d . . . . .
C50 C 0.5553(3) 0.4110(3) 0.7515(2) 0.0356(9) Uani 1 1 d . . . . .
H50A H 0.5778 0.3544 0.7591 0.15(4) Uiso 1 1 calc GR . . . .
H50B H 0.5800 0.4326 0.7885 0.069(18) Uiso 1 1 calc GR . . . .
H50C H 0.5866 0.4294 0.7040 0.10(3) Uiso 1 1 calc GR . . . .
C51 C 0.3948(4) 0.3630(2) 0.8815(2) 0.0370(10) Uani 1 1 d . . . . .
H51A H 0.3360 0.3395 0.9031 0.052(15) Uiso 1 1 calc GR . . . .
H51B H 0.4104 0.3932 0.9158 0.059(16) Uiso 1 1 calc GR . . . .
H51C H 0.4588 0.3224 0.8691 0.08(2) Uiso 1 1 calc GR . . . .
C52 C 0.1576(3) 0.4571(3) 0.8534(2) 0.0360(9) Uani 1 1 d . . . . .
H52A H 0.0948 0.4762 0.8269 0.062(17) Uiso 1 1 calc GR . . . .
H52B H 0.1529 0.4904 0.8907 0.064(17) Uiso 1 1 calc GR . . . .
H52C H 0.1599 0.4041 0.8757 0.053(15) Uiso 1 1 calc GR . . . .
C53 C 0.1744(3) 0.5639(2) 0.7027(2) 0.0340(9) Uani 1 1 d . . . . .
H53A H 0.1829 0.5613 0.6508 0.056(16) Uiso 1 1 calc GR . . . .
H53B H 0.1762 0.6157 0.7117 0.061(16) Uiso 1 1 calc GR . . . .
H53C H 0.1056 0.5533 0.7240 0.050(15) Uiso 1 1 calc GR . . . .
C54 C 0.4160(4) 0.5430(2) 0.6457(2) 0.0342(9) Uani 1 1 d . . . . .
H54A H 0.4933 0.5223 0.6348 0.061(17) Uiso 1 1 calc GR . . . .
H54B H 0.4023 0.5957 0.6586 0.065(18) Uiso 1 1 calc GR . . . .
H54C H 0.3800 0.5440 0.6035 0.046(14) Uiso 1 1 calc GR . . . .
K1 K 0.53801(6) 0.24839(4) 0.22529(4) 0.02088(14) Uani 1 1 d . . . . .
O1 O 0.3351(2) 0.33043(16) 0.28571(14) 0.0309(6) Uani 1 1 d . . . . .
O2 O 0.4904(2) 0.23616(16) 0.37460(14) 0.0328(6) Uani 1 1 d . . . . .
O3 O 0.4565(2) 0.17178(14) 0.13604(14) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.6270(2) 0.08896(14) 0.21576(13) 0.0261(5) Uani 1 1 d . . . . .
O5 O 0.57875(19) 0.37002(14) 0.12183(13) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.7283(2) 0.29779(15) 0.22307(14) 0.0267(5) Uani 1 1 d . . . . .
N5 N 0.3632(2) 0.33893(16) 0.12995(15) 0.0210(6) Uani 1 1 d . . . . .
N6 N 0.7075(3) 0.15786(18) 0.32243(17) 0.0303(7) Uani 1 1 d . . . . .
C55 C 0.2724(3) 0.3856(2) 0.1737(2) 0.0283(8) Uani 1 1 d . . . . .
H55A H 0.2084 0.3999 0.1473 0.037(12) Uiso 1 1 calc R . . . .
H55B H 0.2903 0.4340 0.1806 0.034(12) Uiso 1 1 calc R . . . .
C56 C 0.2460(3) 0.3434(2) 0.2461(2) 0.0326(8) Uani 1 1 d . . . . .
H56A H 0.1812 0.3748 0.2719 0.039(13) Uiso 1 1 calc R . . . .
H56B H 0.2318 0.2935 0.2402 0.038(12) Uiso 1 1 calc R . . . .
C57 C 0.3095(3) 0.3037(3) 0.3591(2) 0.0369(9) Uani 1 1 d . . . . .
H57A H 0.2928 0.2527 0.3628 0.021(10) Uiso 1 1 calc R . . . .
H57B H 0.2458 0.3404 0.3802 0.040(13) Uiso 1 1 calc R . . . .
C58 C 0.4036(4) 0.2971(2) 0.3990(2) 0.0375(9) Uani 1 1 d . . . . .
H58A H 0.4258 0.3465 0.3904 0.039(13) Uiso 1 1 calc R . . . .
H58B H 0.3836 0.2860 0.4512 0.044(13) Uiso 1 1 calc R . . . .
C59 C 0.5767(4) 0.2225(2) 0.4170(2) 0.0376(10) Uani 1 1 d . . . . .
H59A H 0.5500 0.2161 0.4686 0.043(13) Uiso 1 1 calc R . . . .
H59B H 0.6103 0.2669 0.4078 0.030(11) Uiso 1 1 calc R . . . .
C60 C 0.6573(4) 0.1500(2) 0.3966(2) 0.0368(9) Uani 1 1 d . . . . .
H60A H 0.7138 0.1362 0.4294 0.049(14) Uiso 1 1 calc R . . . .
H60B H 0.6211 0.1071 0.4033 0.031(11) Uiso 1 1 calc R . . . .
C61 C 0.3257(3) 0.2842(2) 0.0958(2) 0.0271(7) Uani 1 1 d . . . . .
H61A H 0.2914 0.3120 0.0530 0.047(14) Uiso 1 1 calc R . . . .
H61B H 0.2706 0.2648 0.1298 0.025(10) Uiso 1 1 calc R . . . .
C62 C 0.4133(3) 0.2163(2) 0.0735(2) 0.0275(7) Uani 1 1 d . . . . .
H62A H 0.3841 0.1839 0.0477 0.038(12) Uiso 1 1 calc R . . . .
H62B H 0.4704 0.2346 0.0408 0.027(11) Uiso 1 1 calc R . . . .
C63 C 0.5215(3) 0.0978(2) 0.1205(2) 0.0260(7) Uani 1 1 d . . . . .
H63A H 0.5839 0.1042 0.0856 0.038(12) Uiso 1 1 calc R . . . .
H63B H 0.4795 0.0702 0.0990 0.029(11) Uiso 1 1 calc R . . . .
C64 C 0.5594(3) 0.0517(2) 0.1888(2) 0.0284(7) Uani 1 1 d . . . . .
H64A H 0.4971 0.0478 0.2248 0.043(13) Uiso 1 1 calc R . . . .
H64B H 0.5994 -0.0013 0.1792 0.039(12) Uiso 1 1 calc R . . . .
C65 C 0.6710(3) 0.0447(2) 0.2780(2) 0.0321(8) Uani 1 1 d . . . . .
H65A H 0.7049 -0.0092 0.2680 0.029(11) Uiso 1 1 calc R . . . .
H65B H 0.6134 0.0437 0.3183 0.024(10) Uiso 1 1 calc R . . . .
C66 C 0.7533(3) 0.0809(2) 0.2978(2) 0.0335(9) Uani 1 1 d . . . . .
H66A H 0.7913 0.0461 0.3364 0.033(12) Uiso 1 1 calc R . . . .
H66B H 0.8067 0.0856 0.2555 0.029(11) Uiso 1 1 calc R . . . .
C67 C 0.4123(3) 0.3895(2) 0.07508(19) 0.0244(7) Uani 1 1 d . . . . .
H67A H 0.3548 0.4302 0.0535 0.034(12) Uiso 1 1 calc R . . . .
H67B H 0.4538 0.3587 0.0366 0.015(9) Uiso 1 1 calc R . . . .
C68 C 0.4855(3) 0.4274(2) 0.1041(2) 0.0249(7) Uani 1 1 d . . . . .
H68A H 0.5056 0.4679 0.0675 0.025(10) Uiso 1 1 calc R . . . .
H68B H 0.4483 0.4520 0.1473 0.018(9) Uiso 1 1 calc R . . . .
C69 C 0.6577(3) 0.4043(2) 0.1395(2) 0.0269(7) Uani 1 1 d . . . . .
H69A H 0.6283 0.4339 0.1811 0.035(12) Uiso 1 1 calc R . . . .
H69B H 0.6775 0.4405 0.0983 0.033(11) Uiso 1 1 calc R . . . .
C70 C 0.7543(3) 0.3424(2) 0.1573(2) 0.0283(7) Uani 1 1 d . . . . .
H70A H 0.7782 0.3087 0.1183 0.027(11) Uiso 1 1 calc R . . . .
H70B H 0.8134 0.3658 0.1622 0.045(14) Uiso 1 1 calc R . . . .
C71 C 0.8178(3) 0.2364(2) 0.2418(2) 0.0323(8) Uani 1 1 d . . . . .
H71A H 0.8819 0.2569 0.2396 0.041(13) Uiso 1 1 calc R . . . .
H71B H 0.8335 0.1974 0.2075 0.032(11) Uiso 1 1 calc R . . . .
C72 C 0.7915(3) 0.1998(2) 0.3166(2) 0.0347(9) Uani 1 1 d . . . . .
H72A H 0.8573 0.1635 0.3328 0.037(12) Uiso 1 1 calc R . . . .
H72B H 0.7681 0.2406 0.3493 0.038(12) Uiso 1 1 calc R . . . .
O7 O 0.4232(7) 0.0156(5) 0.3855(5) 0.098(2) Uiso 0.75 1 d . U P A 1
O8 O 0.369(2) 0.0083(15) 0.3793(14) 0.098(2) Uiso 0.25 1 d . . P B 2
C73 C 0.4608(16) 0.0282(12) 0.4316(11) 0.045(4) Uiso 0.25 1 d . . P B 2
H73A H 0.5077 -0.0214 0.4500 0.054 Uiso 0.25 1 calc R . P B 2
H73B H 0.5069 0.0582 0.3999 0.054 Uiso 0.25 1 calc R . P B 2
C74 C 0.4122(18) 0.0689(14) 0.4892(13) 0.056(5) Uiso 0.25 1 d . . P B 2
H74A H 0.4300 0.1197 0.4831 0.067 Uiso 0.25 1 calc R . P B 2
H74B H 0.4370 0.0397 0.5345 0.067 Uiso 0.25 1 calc R . P B 2
C75 C 0.275(2) 0.0810(16) 0.4908(14) 0.066(6) Uiso 0.25 1 d . . P B 2
H75A H 0.2452 0.0486 0.5314 0.079 Uiso 0.25 1 calc R . P B 2
H75B H 0.2348 0.1358 0.4919 0.079 Uiso 0.25 1 calc R . P B 2
C76 C 0.276(4) 0.055(3) 0.425(2) 0.127(14) Uiso 0.25 1 d . . P B 2
H76A H 0.2469 0.1021 0.3934 0.152 Uiso 0.25 1 calc R . P B 2
H76B H 0.2212 0.0248 0.4337 0.152 Uiso 0.25 1 calc R . P B 2
C77 C 0.3605(7) 0.0881(5) 0.3795(5) 0.0628(19) Uiso 0.75 1 d . U P A 1
H77A H 0.2949 0.0905 0.3576 0.075 Uiso 0.75 1 calc R . P A 1
H77B H 0.3995 0.1245 0.3502 0.075 Uiso 0.75 1 calc R . P A 1
C78 C 0.3334(8) 0.1060(5) 0.4583(5) 0.069(2) Uiso 0.75 1 d . U P A 1
H78A H 0.3861 0.1309 0.4715 0.083 Uiso 0.75 1 calc R . P A 1
H78B H 0.2609 0.1408 0.4657 0.083 Uiso 0.75 1 calc R . P A 1
C79 C 0.3376(8) 0.0334(5) 0.5003(5) 0.070(2) Uiso 0.75 1 d . . P A 1
H79A H 0.2666 0.0313 0.5265 0.083 Uiso 0.75 1 calc R . P A 1
H79B H 0.3906 0.0232 0.5353 0.083 Uiso 0.75 1 calc R . P A 1
C80 C 0.3720(9) -0.0246(6) 0.4446(6) 0.085(3) Uiso 0.75 1 d . U P A 1
H80A H 0.4222 -0.0725 0.4633 0.101 Uiso 0.75 1 calc R . P A 1
H80B H 0.3092 -0.0381 0.4309 0.101 Uiso 0.75 1 calc R . P A 1
O9 O 0.1616(8) 0.0012(5) 0.2703(5) 0.0832(13) Uiso 0.5 1 d D U P C 1
C81 C 0.2516(8) 0.0175(6) 0.2228(7) 0.093(7) Uiso 0.5 1 d DG U P C 1
H81A H 0.2699 -0.0156 0.1833 0.111 Uiso 0.5 1 calc R . P C 1
H81B H 0.3149 0.0081 0.2492 0.111 Uiso 0.5 1 calc R . P C 1
C82 C 0.2176(12) 0.1029(7) 0.1930(6) 0.0832(13) Uiso 0.5 1 d DG U P C 1
H82A H 0.1819 0.1096 0.1490 0.100 Uiso 0.5 1 calc R . P C 1
H82B H 0.2797 0.1265 0.1823 0.100 Uiso 0.5 1 calc R . P C 1
C83 C 0.1391(11) 0.1373(4) 0.2554(7) 0.0832(13) Uiso 0.5 1 d DG U P C 1
H83A H 0.1775 0.1487 0.2924 0.100 Uiso 0.5 1 calc R . P C 1
H83B H 0.0872 0.1851 0.2385 0.100 Uiso 0.5 1 calc R . P C 1
C84 C 0.0838(7) 0.0718(6) 0.2840(6) 0.0832(13) Uiso 0.5 1 d DG U P C 1
H84A H 0.0608 0.0723 0.3362 0.100 Uiso 0.5 1 calc R . P C 1
H84B H 0.0200 0.0776 0.2590 0.100 Uiso 0.5 1 calc R . P C 1
O10 O 0.0908(9) 0.0347(6) 0.2525(6) 0.0832(13) Uiso 0.5 1 d . U P D 2
C85 C 0.2179(12) 0.0241(7) 0.2263(7) 0.057(3) Uiso 0.5 1 d D U P D 2
H85A H 0.2623 -0.0001 0.2657 0.068 Uiso 0.5 1 calc R . P D 2
H85B H 0.2415 -0.0066 0.1850 0.068 Uiso 0.5 1 calc R . P D 2
C86 C 0.2203(14) 0.1008(8) 0.2068(10) 0.0832(13) Uiso 0.5 1 d D U P D 2
H86A H 0.2803 0.1122 0.2263 0.100 Uiso 0.5 1 calc R . P D 2
H86B H 0.2296 0.1123 0.1538 0.100 Uiso 0.5 1 calc R . P D 2
C87 C 0.1240(12) 0.1443(9) 0.2349(9) 0.0832(13) Uiso 0.5 1 d D U P D 2
H87A H 0.1367 0.1699 0.2745 0.100 Uiso 0.5 1 calc R . P D 2
H87B H 0.0946 0.1854 0.1972 0.100 Uiso 0.5 1 calc R . P D 2
C88 C 0.0541(12) 0.1053(9) 0.2589(9) 0.0832(13) Uiso 0.5 1 d D U P D 2
H88A H 0.0306 0.1120 0.3101 0.100 Uiso 0.5 1 calc R . P D 2
H88B H -0.0094 0.1255 0.2322 0.100 Uiso 0.5 1 calc R . P D 2
O11 O -0.1673(8) 0.2416(7) 0.4997(6) 0.1149(16) Uiso 0.5 1 d D U P E 2
C89 C -0.0632(10) 0.1988(6) 0.4724(8) 0.1149(16) Uiso 0.5 1 d DG U P E 2
H89A H -0.0692 0.1694 0.4336 0.138 Uiso 0.5 1 calc R . P E 2
H89B H -0.0283 0.1621 0.5111 0.138 Uiso 0.5 1 calc R . P E 2
C90 C 0.0017(9) 0.2586(8) 0.4432(8) 0.1149(16) Uiso 0.5 1 d DG U P E 2
H90A H -0.0081 0.2781 0.3924 0.138 Uiso 0.5 1 calc R . P E 2
H90B H 0.0790 0.2370 0.4475 0.138 Uiso 0.5 1 calc R . P E 2
C91 C -0.0472(13) 0.3222(8) 0.4925(11) 0.1149(16) Uiso 0.5 1 d DG U P E 2
H91A H -0.0154 0.3102 0.5385 0.138 Uiso 0.5 1 calc R . P E 2
H91B H -0.0378 0.3732 0.4691 0.138 Uiso 0.5 1 calc R . P E 2
C92 C -0.1655(11) 0.3201(7) 0.5038(10) 0.1149(16) Uiso 0.5 1 d DG U P E 2
H92A H -0.1991 0.3362 0.5513 0.138 Uiso 0.5 1 calc R . P E 2
H92B H -0.2049 0.3554 0.4661 0.138 Uiso 0.5 1 calc R . P E 2
O12 O -0.1615(10) 0.3205(8) 0.5024(7) 0.1149(16) Uiso 0.5 1 d D U P F 1
C93 C -0.1566(10) 0.2687(8) 0.4506(8) 0.1149(16) Uiso 0.5 1 d DG U P F 1
H93A H -0.2231 0.2835 0.4268 0.138 Uiso 0.5 1 calc R . P F 1
H93B H -0.1479 0.2150 0.4742 0.138 Uiso 0.5 1 calc R . P F 1
C94 C -0.0595(11) 0.2754(9) 0.3958(6) 0.1149(16) Uiso 0.5 1 d DG U P F 1
H94A H -0.0793 0.3173 0.3565 0.138 Uiso 0.5 1 calc R . P F 1
H94B H -0.0265 0.2262 0.3751 0.138 Uiso 0.5 1 calc R . P F 1
C95 C 0.0154(8) 0.2945(9) 0.4422(8) 0.1149(16) Uiso 0.5 1 d DG U P F 1
H95A H 0.0563 0.2472 0.4688 0.138 Uiso 0.5 1 calc R . P F 1
H95B H 0.0661 0.3223 0.4128 0.138 Uiso 0.5 1 calc R . P F 1
C96 C -0.0643(12) 0.3463(9) 0.4931(9) 0.1149(16) Uiso 0.5 1 d DG U P F 1
H96A H -0.0362 0.3412 0.5398 0.138 Uiso 0.5 1 calc R . P F 1
H96B H -0.0774 0.4011 0.4722 0.138 Uiso 0.5 1 calc R . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N2 2.381(3) . ?
Gd1 N4 2.399(2) . ?
Gd1 C15 2.710(3) . ?
Gd1 C16 2.735(3) . ?
Gd1 C17 2.722(3) . ?
Gd1 C18 2.686(3) . ?
Gd1 C19 2.709(3) . ?
Gd1 C25 2.721(3) . ?
Gd1 C26 2.703(3) . ?
Gd1 C27 2.685(3) . ?
Gd1 C28 2.718(3) . ?
Gd1 C29 2.729(3) . ?
Gd2 N1 2.386(2) . ?
Gd2 N3 2.392(3) . ?
Gd2 C35 2.671(3) . ?
Gd2 C36 2.687(3) . ?
Gd2 C37 2.739(3) . ?
Gd2 C38 2.741(3) . ?
Gd2 C39 2.720(3) . ?
Gd2 C45 2.717(3) . ?
Gd2 C46 2.692(3) . ?
Gd2 C47 2.687(3) . ?
Gd2 C48 2.701(3) . ?
Gd2 C49 2.738(3) . ?
N1 C1 1.377(4) . ?
N1 C2 1.385(4) . ?
N2 C1 1.384(4) . ?
N2 C3 1.382(4) . ?
N3 C8 1.384(4) . ?
N3 C9 1.379(4) . ?
N4 C8 1.384(4) . ?
N4 C14 1.385(4) . ?
C1 C8 1.408(4) . ?
C2 C3 1.423(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.398(4) . ?
C9 C14 1.425(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(4) . ?
C15 C16 1.418(4) . ?
C15 C19 1.416(4) . ?
C15 C20 1.508(4) . ?
C16 C17 1.419(4) . ?
C16 C21 1.506(5) . ?
C17 C18 1.421(5) . ?
C17 C22 1.503(5) . ?
C18 C19 1.422(5) . ?
C18 C23 1.502(5) . ?
C19 C24 1.504(4) . ?
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 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.418(5) . ?
C25 C29 1.416(5) . ?
C25 C30 1.506(5) . ?
C26 C27 1.422(4) . ?
C26 C31 1.499(4) . ?
C27 C28 1.415(4) . ?
C27 C32 1.507(4) . ?
C28 C29 1.426(4) . ?
C28 C33 1.501(4) . ?
C29 C34 1.507(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.423(4) . ?
C35 C39 1.421(5) . ?
C35 C40 1.506(5) . ?
C36 C37 1.419(5) . ?
C36 C41 1.506(5) . ?
C37 C38 1.413(5) . ?
C37 C42 1.507(5) . ?
C38 C39 1.417(5) . ?
C38 C43 1.506(5) . ?
C39 C44 1.507(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.420(5) . ?
C45 C49 1.423(5) . ?
C45 C50 1.505(5) . ?
C46 C47 1.415(5) . ?
C46 C51 1.506(5) . ?
C47 C48 1.418(5) . ?
C47 C52 1.505(5) . ?
C48 C49 1.416(5) . ?
C48 C53 1.504(5) . ?
C49 C54 1.504(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
K1 O1 2.835(3) . ?
K1 O2 2.795(3) . ?
K1 O3 2.806(3) . ?
K1 O4 2.828(3) . ?
K1 O5 2.823(2) . ?
K1 O6 2.834(3) . ?
K1 N5 3.081(3) . ?
K1 N6 3.056(3) . ?
O1 C56 1.423(5) . ?
O1 C57 1.424(4) . ?
O2 C58 1.430(5) . ?
O2 C59 1.423(5) . ?
O3 C62 1.430(4) . ?
O3 C63 1.426(4) . ?
O4 C64 1.425(4) . ?
O4 C65 1.427(4) . ?
O5 C68 1.420(4) . ?
O5 C69 1.430(4) . ?
O6 C70 1.427(5) . ?
O6 C71 1.428(4) . ?
N5 C55 1.480(4) . ?
N5 C61 1.471(4) . ?
N5 C67 1.466(4) . ?
N6 C60 1.465(5) . ?
N6 C66 1.476(5) . ?
N6 C72 1.466(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.506(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.501(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.508(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.505(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.511(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.490(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.504(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O7 C77 1.347(11) . ?
O7 C80 1.420(13) . ?
O8 C73 1.79(3) . ?
O8 C76 1.52(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.38(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.74(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.38(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.547(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.420(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.533(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O9 C81 1.4357 . ?
O9 C84 1.4366 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.5322 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.5364 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.5323 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O10 C85 1.625(18) . ?
O10 C88 1.255(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.386(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.372(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.284(15) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O11 C89 1.4360 . ?
O11 C92 1.4371 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.5316 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.5350 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.5318 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O12 C93 1.4354 . ?
O12 C96 1.4360 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.5326 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.5350 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.5316 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

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 Gd1 N4 75.26(9) . . ?
N2 Gd1 C15 98.15(9) . . ?
N2 Gd1 C16 82.88(9) . . ?
N2 Gd1 C17 100.54(10) . . ?
N2 Gd1 C18 130.29(10) . . ?
N2 Gd1 C19 128.28(10) . . ?
N2 Gd1 C25 82.93(9) . . ?
N2 Gd1 C26 86.55(10) . . ?
N2 Gd1 C27 116.00(10) . . ?
N2 Gd1 C28 132.40(10) . . ?
N2 Gd1 C29 109.00(10) . . ?
N4 Gd1 C15 128.80(9) . . ?
N4 Gd1 C16 99.65(9) . . ?
N4 Gd1 C17 80.78(9) . . ?
N4 Gd1 C18 95.58(9) . . ?
N4 Gd1 C19 125.98(10) . . ?
N4 Gd1 C25 112.58(10) . . ?
N4 Gd1 C26 84.69(9) . . ?
N4 Gd1 C27 85.00(9) . . ?
N4 Gd1 C28 113.15(9) . . ?
N4 Gd1 C29 133.01(10) . . ?
C15 Gd1 C16 30.18(9) . . ?
C15 Gd1 C17 49.99(9) . . ?
C15 Gd1 C25 116.89(10) . . ?
C15 Gd1 C28 108.15(10) . . ?
C15 Gd1 C29 97.58(10) . . ?
C17 Gd1 C16 30.15(9) . . ?
C17 Gd1 C29 139.32(10) . . ?
C18 Gd1 C15 50.14(9) . . ?
C18 Gd1 C16 50.00(9) . . ?
C18 Gd1 C17 30.46(10) . . ?
C18 Gd1 C19 30.55(10) . . ?
C18 Gd1 C25 142.10(10) . . ?
C18 Gd1 C26 142.10(10) . . ?
C18 Gd1 C28 96.49(10) . . ?
C18 Gd1 C29 112.03(10) . . ?
C19 Gd1 C15 30.30(10) . . ?
C19 Gd1 C16 49.99(9) . . ?
C19 Gd1 C17 50.27(10) . . ?
C19 Gd1 C25 117.67(10) . . ?
C19 Gd1 C28 86.26(10) . . ?
C19 Gd1 C29 89.14(10) . . ?
C25 Gd1 C16 139.89(10) . . ?
C25 Gd1 C17 166.63(10) . . ?
C25 Gd1 C29 30.12(10) . . ?
C26 Gd1 C15 146.35(10) . . ?
C26 Gd1 C16 167.11(10) . . ?
C26 Gd1 C17 161.57(10) . . ?
C26 Gd1 C19 135.77(10) . . ?
C26 Gd1 C25 30.31(10) . . ?
C26 Gd1 C28 50.23(10) . . ?
C26 Gd1 C29 50.09(10) . . ?
C27 Gd1 C15 138.16(10) . . ?
C27 Gd1 C16 161.08(9) . . ?
C27 Gd1 C17 135.69(10) . . ?
C27 Gd1 C18 111.52(10) . . ?
C27 Gd1 C19 112.70(10) . . ?
C27 Gd1 C25 50.16(10) . . ?
C27 Gd1 C26 30.61(9) . . ?
C27 Gd1 C28 30.37(9) . . ?
C27 Gd1 C29 50.19(10) . . ?
C28 Gd1 C16 135.87(9) . . ?
C28 Gd1 C17 126.82(10) . . ?
C28 Gd1 C25 49.95(10) . . ?
C28 Gd1 C29 30.36(10) . . ?
C29 Gd1 C16 127.30(10) . . ?
N1 Gd2 N3 74.33(9) . . ?
N1 Gd2 C35 97.92(9) . . ?
N1 Gd2 C36 80.89(9) . . ?
N1 Gd2 C37 98.15(9) . . ?
N1 Gd2 C38 127.57(10) . . ?
N1 Gd2 C39 127.87(9) . . ?
N1 Gd2 C45 131.52(9) . . ?
N1 Gd2 C46 108.99(10) . . ?
N1 Gd2 C47 81.97(9) . . ?
N1 Gd2 C48 85.08(9) . . ?
N1 Gd2 C49 114.00(9) . . ?
N3 Gd2 C35 132.38(10) . . ?
N3 Gd2 C36 102.78(10) . . ?
N3 Gd2 C37 83.74(9) . . ?
N3 Gd2 C38 97.18(9) . . ?
N3 Gd2 C39 127.24(10) . . ?
N3 Gd2 C45 108.08(10) . . ?
N3 Gd2 C46 82.80(10) . . ?
N3 Gd2 C47 88.60(10) . . ?
N3 Gd2 C48 118.43(10) . . ?
N3 Gd2 C49 132.63(9) . . ?
C35 Gd2 C36 30.81(10) . . ?
C35 Gd2 C37 50.26(10) . . ?
C35 Gd2 C38 50.19(10) . . ?
C35 Gd2 C39 30.54(10) . . ?
C35 Gd2 C45 111.18(10) . . ?
C35 Gd2 C46 141.20(10) . . ?
C35 Gd2 C47 137.73(10) . . ?
C35 Gd2 C48 107.22(10) . . ?
C35 Gd2 C49 93.95(10) . . ?
C36 Gd2 C37 30.31(10) . . ?
C36 Gd2 C38 49.98(10) . . ?
C36 Gd2 C39 50.29(10) . . ?
C36 Gd2 C45 139.99(10) . . ?
C36 Gd2 C46 169.81(10) . . ?
C36 Gd2 C47 155.96(10) . . ?
C36 Gd2 C48 130.64(10) . . ?
C36 Gd2 C49 124.40(10) . . ?
C37 Gd2 C38 29.90(10) . . ?
C39 Gd2 C37 49.67(10) . . ?
C39 Gd2 C38 30.08(10) . . ?
C39 Gd2 C49 86.04(10) . . ?
C45 Gd2 C37 130.31(10) . . ?
C45 Gd2 C38 100.61(10) . . ?
C45 Gd2 C39 90.29(10) . . ?
C45 Gd2 C49 30.24(10) . . ?
C46 Gd2 C37 144.98(10) . . ?
C46 Gd2 C38 121.34(10) . . ?
C46 Gd2 C39 119.57(10) . . ?
C46 Gd2 C45 30.43(10) . . ?
C46 Gd2 C48 50.26(10) . . ?
C46 Gd2 C49 49.94(10) . . ?
C47 Gd2 C37 171.99(10) . . ?
C47 Gd2 C38 150.39(10) . . ?
C47 Gd2 C39 135.82(10) . . ?
C47 Gd2 C45 50.34(10) . . ?
C47 Gd2 C46 30.50(10) . . ?
C47 Gd2 C48 30.51(10) . . ?
C47 Gd2 C49 50.02(10) . . ?
C48 Gd2 C37 157.46(10) . . ?
C48 Gd2 C38 138.34(10) . . ?
C48 Gd2 C39 111.35(10) . . ?
C48 Gd2 C45 50.19(10) . . ?
C48 Gd2 C49 30.17(10) . . ?
C49 Gd2 C37 135.66(10) . . ?
C49 Gd2 C38 109.20(10) . . ?
C1 N1 Gd2 109.98(18) . . ?
C1 N1 C2 103.7(2) . . ?
C2 N1 Gd2 145.5(2) . . ?
C1 N2 Gd1 109.02(19) . . ?
C3 N2 Gd1 145.7(2) . . ?
C3 N2 C1 103.6(2) . . ?
C8 N3 Gd2 109.66(18) . . ?
C9 N3 Gd2 146.1(2) . . ?
C9 N3 C8 103.7(2) . . ?
C8 N4 Gd1 108.44(18) . . ?
C8 N4 C14 103.8(2) . . ?
C14 N4 Gd1 146.9(2) . . ?
N1 C1 N2 114.7(3) . . ?
N1 C1 C8 122.3(3) . . ?
N2 C1 C8 123.0(3) . . ?
N1 C2 C3 109.0(3) . . ?
N1 C2 C7 130.6(3) . . ?
C7 C2 C3 120.4(3) . . ?
N2 C3 C2 109.0(3) . . ?
N2 C3 C4 130.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 118.1(3) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N3 C8 N4 114.4(2) . . ?
N3 C8 C1 122.4(3) . . ?
N4 C8 C1 123.2(3) . . ?
N3 C9 C10 130.0(3) . . ?
N3 C9 C14 109.3(3) . . ?
C10 C9 C14 120.6(3) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.1(3) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
N4 C14 C9 108.7(3) . . ?
N4 C14 C13 130.7(3) . . ?
C13 C14 C9 120.6(3) . . ?
C16 C15 Gd1 75.87(18) . . ?
C16 C15 C20 125.2(3) . . ?
C19 C15 Gd1 74.79(18) . . ?
C19 C15 C16 108.5(3) . . ?
C19 C15 C20 125.9(3) . . ?
C20 C15 Gd1 121.3(2) . . ?
C15 C16 Gd1 73.95(18) . . ?
C15 C16 C17 108.0(3) . . ?
C15 C16 C21 125.4(3) . . ?
C17 C16 Gd1 74.44(18) . . ?
C17 C16 C21 126.3(3) . . ?
C21 C16 Gd1 122.0(2) . . ?
C16 C17 Gd1 75.42(19) . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 C22 126.8(3) . . ?
C18 C17 Gd1 73.38(18) . . ?
C18 C17 C22 125.4(3) . . ?
C22 C17 Gd1 121.5(2) . . ?
C17 C18 Gd1 76.17(18) . . ?
C17 C18 C19 108.5(3) . . ?
C17 C18 C23 125.1(3) . . ?
C19 C18 Gd1 75.60(18) . . ?
C19 C18 C23 126.3(3) . . ?
C23 C18 Gd1 117.5(2) . . ?
C15 C19 Gd1 74.90(17) . . ?
C15 C19 C18 107.4(3) . . ?
C15 C19 C24 125.1(3) . . ?
C18 C19 Gd1 73.85(18) . . ?
C18 C19 C24 126.2(3) . . ?
C24 C19 Gd1 127.4(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 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 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Gd1 74.11(19) . . ?
C26 C25 C30 125.5(3) . . ?
C29 C25 Gd1 75.25(19) . . ?
C29 C25 C26 108.5(3) . . ?
C29 C25 C30 125.6(3) . . ?
C30 C25 Gd1 122.6(2) . . ?
C25 C26 Gd1 75.58(19) . . ?
C25 C26 C27 107.6(3) . . ?
C25 C26 C31 126.4(3) . . ?
C27 C26 Gd1 74.00(18) . . ?
C27 C26 C31 125.9(3) . . ?
C31 C26 Gd1 118.3(2) . . ?
C26 C27 Gd1 75.39(18) . . ?
C26 C27 C32 125.4(3) . . ?
C28 C27 Gd1 76.10(18) . . ?
C28 C27 C26 108.4(3) . . ?
C28 C27 C32 126.0(3) . . ?
C32 C27 Gd1 119.1(2) . . ?
C27 C28 Gd1 73.53(18) . . ?
C27 C28 C29 107.8(3) . . ?
C27 C28 C33 124.7(3) . . ?
C29 C28 Gd1 75.28(19) . . ?
C29 C28 C33 126.6(3) . . ?
C33 C28 Gd1 125.4(2) . . ?
C25 C29 Gd1 74.63(19) . . ?
C25 C29 C28 107.8(3) . . ?
C25 C29 C34 124.5(3) . . ?
C28 C29 Gd1 74.36(19) . . ?
C28 C29 C34 127.1(3) . . ?
C34 C29 Gd1 124.2(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Gd2 75.21(18) . . ?
C36 C35 C40 126.2(3) . . ?
C39 C35 Gd2 76.66(18) . . ?
C39 C35 C36 107.8(3) . . ?
C39 C35 C40 125.9(3) . . ?
C40 C35 Gd2 117.3(2) . . ?
C35 C36 Gd2 73.98(18) . . ?
C35 C36 C41 125.9(3) . . ?
C37 C36 Gd2 76.86(19) . . ?
C37 C36 C35 107.9(3) . . ?
C37 C36 C41 126.0(3) . . ?
C41 C36 Gd2 120.1(2) . . ?
C36 C37 Gd2 72.82(18) . . ?
C36 C37 C42 126.4(3) . . ?
C38 C37 Gd2 75.13(19) . . ?
C38 C37 C36 108.1(3) . . ?
C38 C37 C42 125.4(3) . . ?
C42 C37 Gd2 120.5(2) . . ?
C37 C38 Gd2 74.97(18) . . ?
C37 C38 C39 108.2(3) . . ?
C37 C38 C43 126.4(3) . . ?
C39 C38 Gd2 74.18(19) . . ?
C39 C38 C43 125.2(3) . . ?
C43 C38 Gd2 121.6(2) . . ?
C35 C39 Gd2 72.80(18) . . ?
C35 C39 C44 126.1(3) . . ?
C38 C39 Gd2 75.75(18) . . ?
C38 C39 C35 108.0(3) . . ?
C38 C39 C44 124.8(3) . . ?
C44 C39 Gd2 126.8(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Gd2 73.81(18) . . ?
C46 C45 C49 107.5(3) . . ?
C46 C45 C50 125.3(3) . . ?
C49 C45 Gd2 75.70(18) . . ?
C49 C45 C50 126.7(3) . . ?
C50 C45 Gd2 122.6(2) . . ?
C45 C46 Gd2 75.76(18) . . ?
C45 C46 C51 125.3(3) . . ?
C47 C46 Gd2 74.55(18) . . ?
C47 C46 C45 108.4(3) . . ?
C47 C46 C51 126.1(3) . . ?
C51 C46 Gd2 120.3(2) . . ?
C46 C47 Gd2 74.95(18) . . ?
C46 C47 C48 107.9(3) . . ?
C46 C47 C52 126.1(3) . . ?
C48 C47 Gd2 75.28(18) . . ?
C48 C47 C52 125.9(3) . . ?
C52 C47 Gd2 119.0(2) . . ?
C47 C48 Gd2 74.21(18) . . ?
C47 C48 C53 127.4(3) . . ?
C49 C48 Gd2 76.39(18) . . ?
C49 C48 C47 108.1(3) . . ?
C49 C48 C53 124.2(3) . . ?
C53 C48 Gd2 120.2(2) . . ?
C45 C49 Gd2 74.06(18) . . ?
C45 C49 C54 126.6(3) . . ?
C48 C49 Gd2 73.44(18) . . ?
C48 C49 C45 108.1(3) . . ?
C48 C49 C54 124.3(3) . . ?
C54 C49 Gd2 127.7(2) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 K1 N5 58.67(8) . . ?
O1 K1 N6 120.25(9) . . ?
O2 K1 O1 61.00(8) . . ?
O2 K1 O3 123.66(9) . . ?
O2 K1 O4 96.49(8) . . ?
O2 K1 O5 132.86(8) . . ?
O2 K1 O6 95.30(8) . . ?
O2 K1 N5 119.47(8) . . ?
O2 K1 N6 59.40(9) . . ?
O3 K1 O1 95.53(8) . . ?
O3 K1 O4 60.34(7) . . ?
O3 K1 O5 97.63(7) . . ?
O3 K1 O6 136.25(8) . . ?
O3 K1 N5 59.54(7) . . ?
O3 K1 N6 120.39(8) . . ?
O4 K1 O1 131.84(8) . . ?
O4 K1 O6 99.76(8) . . ?
O4 K1 N5 119.76(8) . . ?
O4 K1 N6 60.29(8) . . ?
O5 K1 O1 96.56(7) . . ?
O5 K1 O4 125.62(8) . . ?
O5 K1 O6 60.79(7) . . ?
O5 K1 N5 60.39(7) . . ?
O5 K1 N6 120.73(9) . . ?
O6 K1 O1 122.74(8) . . ?
O6 K1 N5 120.70(8) . . ?
O6 K1 N6 60.32(9) . . ?
N6 K1 N5 178.73(9) . . ?
C56 O1 K1 118.2(2) . . ?
C56 O1 C57 111.5(3) . . ?
C57 O1 K1 113.2(2) . . ?
C58 O2 K1 113.3(2) . . ?
C59 O2 K1 118.0(2) . . ?
C59 O2 C58 110.6(3) . . ?
C62 O3 K1 117.3(2) . . ?
C63 O3 K1 115.7(2) . . ?
C63 O3 C62 111.5(3) . . ?
C64 O4 K1 114.0(2) . . ?
C64 O4 C65 111.3(3) . . ?
C65 O4 K1 116.2(2) . . ?
C68 O5 K1 114.31(19) . . ?
C68 O5 C69 110.9(3) . . ?
C69 O5 K1 113.04(19) . . ?
C70 O6 K1 113.04(19) . . ?
C70 O6 C71 111.3(3) . . ?
C71 O6 K1 113.5(2) . . ?
C55 N5 K1 110.2(2) . . ?
C61 N5 K1 109.2(2) . . ?
C61 N5 C55 109.9(3) . . ?
C67 N5 K1 107.15(19) . . ?
C67 N5 C55 110.2(3) . . ?
C67 N5 C61 110.1(3) . . ?
C60 N6 K1 109.3(2) . . ?
C60 N6 C66 110.1(3) . . ?
C60 N6 C72 110.5(3) . . ?
C66 N6 K1 108.3(2) . . ?
C72 N6 K1 108.6(2) . . ?
C72 N6 C66 110.0(3) . . ?
N5 C55 H55A 109.1 . . ?
N5 C55 H55B 109.1 . . ?
N5 C55 C56 112.6(3) . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
O1 C56 C55 108.1(3) . . ?
O1 C56 H56A 110.1 . . ?
O1 C56 H56B 110.1 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O1 C57 H57A 109.9 . . ?
O1 C57 H57B 109.9 . . ?
O1 C57 C58 108.9(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
O2 C58 C57 109.2(3) . . ?
O2 C58 H58A 109.8 . . ?
O2 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 H59A 110.1 . . ?
O2 C59 H59B 110.1 . . ?
O2 C59 C60 107.8(3) . . ?
H59A C59 H59B 108.5 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
N6 C60 C59 113.1(3) . . ?
N6 C60 H60A 109.0 . . ?
N6 C60 H60B 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
N5 C61 H61A 108.8 . . ?
N5 C61 H61B 108.8 . . ?
N5 C61 C62 113.8(3) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
O3 C62 C61 109.1(3) . . ?
O3 C62 H62A 109.9 . . ?
O3 C62 H62B 109.9 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O3 C63 H63A 109.8 . . ?
O3 C63 H63B 109.8 . . ?
O3 C63 C64 109.4(3) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
O4 C64 C63 109.0(3) . . ?
O4 C64 H64A 109.9 . . ?
O4 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O4 C65 H65A 109.9 . . ?
O4 C65 H65B 109.9 . . ?
O4 C65 C66 108.9(3) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
N6 C66 C65 113.7(3) . . ?
N6 C66 H66A 108.8 . . ?
N6 C66 H66B 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
N5 C67 H67A 108.9 . . ?
N5 C67 H67B 108.9 . . ?
N5 C67 C68 113.3(3) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
O5 C68 C67 108.6(3) . . ?
O5 C68 H68A 110.0 . . ?
O5 C68 H68B 110.0 . . ?
C67 C68 H68A 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.3 . . ?
O5 C69 H69A 109.8 . . ?
O5 C69 H69B 109.8 . . ?
O5 C69 C70 109.3(3) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
O6 C70 C69 109.1(3) . . ?
O6 C70 H70A 109.9 . . ?
O6 C70 H70B 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O6 C71 H71A 109.9 . . ?
O6 C71 H71B 109.9 . . ?
O6 C71 C72 108.8(3) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
N6 C72 C71 113.6(3) . . ?
N6 C72 H72A 108.8 . . ?
N6 C72 H72B 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C77 O7 C80 105.2(8) . . ?
C76 O8 C73 90(2) . . ?
O8 C73 H73A 108.7 . . ?
O8 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 O8 114.4(17) . . ?
C74 C73 H73A 108.7 . . ?
C74 C73 H73B 108.7 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C73 C74 C75 106.7(18) . . ?
H74A C74 H74B 108.6 . . ?
C75 C74 H74A 110.4 . . ?
C75 C74 H74B 110.4 . . ?
C74 C75 H75A 112.2 . . ?
C74 C75 H75B 112.2 . . ?
H75A C75 H75B 109.8 . . ?
C76 C75 C74 98(3) . . ?
C76 C75 H75A 112.2 . . ?
C76 C75 H75B 112.2 . . ?
O8 C76 H76A 104.9 . . ?
O8 C76 H76B 104.9 . . ?
C75 C76 O8 130(4) . . ?
C75 C76 H76A 104.9 . . ?
C75 C76 H76B 104.9 . . ?
H76A C76 H76B 105.8 . . ?
O7 C77 H77A 111.2 . . ?
O7 C77 H77B 111.2 . . ?
O7 C77 C78 102.7(7) . . ?
H77A C77 H77B 109.1 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
C77 C78 H78A 110.6 . . ?
C77 C78 H78B 110.6 . . ?
H78A C78 H78B 108.7 . . ?
C79 C78 C77 105.6(8) . . ?
C79 C78 H78A 110.6 . . ?
C79 C78 H78B 110.6 . . ?
C78 C79 H79A 111.0 . . ?
C78 C79 H79B 111.0 . . ?
C78 C79 C80 103.6(8) . . ?
H79A C79 H79B 109.0 . . ?
C80 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
O7 C80 C79 103.5(8) . . ?
O7 C80 H80A 111.1 . . ?
O7 C80 H80B 111.1 . . ?
C79 C80 H80A 111.1 . . ?
C79 C80 H80B 111.1 . . ?
H80A C80 H80B 109.0 . . ?
C81 O9 C84 110.1 . . ?
O9 C81 H81A 110.5 . . ?
O9 C81 H81B 110.5 . . ?
O9 C81 C82 106.3 . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
C81 C82 C83 101.8 . . ?
H82A C82 H82B 109.3 . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
C82 C83 H83A 111.4 . . ?
C82 C83 H83B 111.4 . . ?
H83A C83 H83B 109.3 . . ?
C84 C83 C82 101.7 . . ?
C84 C83 H83A 111.4 . . ?
C84 C83 H83B 111.4 . . ?
O9 C84 C83 106.3 . . ?
O9 C84 H84A 110.5 . . ?
O9 C84 H84B 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
C88 O10 C85 105.7(11) . . ?
O10 C85 H85A 111.8 . . ?
O10 C85 H85B 111.8 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 O10 99.8(11) . . ?
C86 C85 H85A 111.8 . . ?
C86 C85 H85B 111.8 . . ?
C85 C86 H86A 110.4 . . ?
C85 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C87 C86 C85 106.5(12) . . ?
C87 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C86 C87 H87A 108.8 . . ?
C86 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 C86 114.0(13) . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
O10 C88 C87 111.7(13) . . ?
O10 C88 H88A 109.3 . . ?
O10 C88 H88B 109.3 . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C89 O11 C92 110.1 . . ?
O11 C89 H89A 110.5 . . ?
O11 C89 H89B 110.5 . . ?
O11 C89 C90 106.3 . . ?
H89A C89 H89B 108.7 . . ?
C90 C89 H89A 110.5 . . ?
C90 C89 H89B 110.5 . . ?
C89 C90 H90A 111.4 . . ?
C89 C90 H90B 111.4 . . ?
C89 C90 C91 101.8 . . ?
H90A C90 H90B 109.3 . . ?
C91 C90 H90A 111.4 . . ?
C91 C90 H90B 111.4 . . ?
C90 C91 H91A 111.4 . . ?
C90 C91 H91B 111.4 . . ?
H91A C91 H91B 109.3 . . ?
C92 C91 C90 101.8 . . ?
C92 C91 H91A 111.4 . . ?
C92 C91 H91B 111.4 . . ?
O11 C92 C91 106.2 . . ?
O11 C92 H92A 110.5 . . ?
O11 C92 H92B 110.5 . . ?
C91 C92 H92A 110.5 . . ?
C91 C92 H92B 110.5 . . ?
H92A C92 H92B 108.7 . . ?
C93 O12 C96 110.1 . . ?
O12 C93 H93A 110.5 . . ?
O12 C93 H93B 110.5 . . ?
O12 C93 C94 106.2 . . ?
H93A C93 H93B 108.7 . . ?
C94 C93 H93A 110.5 . . ?
C94 C93 H93B 110.5 . . ?
C93 C94 H94A 111.4 . . ?
C93 C94 H94B 111.4 . . ?
C93 C94 C95 101.8 . . ?
H94A C94 H94B 109.3 . . ?
C95 C94 H94A 111.4 . . ?
C95 C94 H94B 111.4 . . ?
C94 C95 H95A 111.4 . . ?
C94 C95 H95B 111.4 . . ?
H95A C95 H95B 109.3 . . ?
C96 C95 C94 101.7 . . ?
C96 C95 H95A 111.4 . . ?
C96 C95 H95B 111.4 . . ?
O12 C96 C95 106.3 . . ?
O12 C96 H96A 110.5 . . ?
O12 C96 H96B 110.5 . . ?
C95 C96 H96A 110.5 . . ?
C95 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?

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 N2 C1 N1 169.9(2) . . . . ?
Gd1 N2 C1 C8 -9.1(4) . . . . ?
Gd1 N2 C3 C2 -161.4(3) . . . . ?
Gd1 N2 C3 C4 17.3(6) . . . . ?
Gd1 N4 C8 N3 -172.6(2) . . . . ?
Gd1 N4 C8 C1 7.2(4) . . . . ?
Gd1 N4 C14 C9 166.6(3) . . . . ?
Gd1 N4 C14 C13 -13.3(6) . . . . ?
Gd1 C15 C16 C17 -67.2(2) . . . . ?
Gd1 C15 C16 C21 118.2(3) . . . . ?
Gd1 C15 C19 C18 67.3(2) . . . . ?
Gd1 C15 C19 C24 -125.4(3) . . . . ?
Gd1 C16 C17 C18 -66.9(2) . . . . ?
Gd1 C16 C17 C22 118.7(3) . . . . ?
Gd1 C17 C18 C19 -69.4(2) . . . . ?
Gd1 C17 C18 C23 114.1(3) . . . . ?
Gd1 C18 C19 C15 -68.0(2) . . . . ?
Gd1 C18 C19 C24 124.8(3) . . . . ?
Gd1 C25 C26 C27 67.7(2) . . . . ?
Gd1 C25 C26 C31 -114.8(3) . . . . ?
Gd1 C25 C29 C28 -67.6(2) . . . . ?
Gd1 C25 C29 C34 121.2(3) . . . . ?
Gd1 C26 C27 C28 69.6(2) . . . . ?
Gd1 C26 C27 C32 -115.5(3) . . . . ?
Gd1 C27 C28 C29 68.1(2) . . . . ?
Gd1 C27 C28 C33 -122.0(3) . . . . ?
Gd1 C28 C29 C25 67.7(2) . . . . ?
Gd1 C28 C29 C34 -121.3(4) . . . . ?
Gd2 N1 C1 N2 171.1(2) . . . . ?
Gd2 N1 C1 C8 -10.0(4) . . . . ?
Gd2 N1 C2 C3 -165.8(3) . . . . ?
Gd2 N1 C2 C7 16.3(6) . . . . ?
Gd2 N3 C8 N4 -173.3(2) . . . . ?
Gd2 N3 C8 C1 6.9(4) . . . . ?
Gd2 N3 C9 C10 -10.5(6) . . . . ?
Gd2 N3 C9 C14 168.8(3) . . . . ?
Gd2 C35 C36 C37 -70.1(2) . . . . ?
Gd2 C35 C36 C41 115.9(3) . . . . ?
Gd2 C35 C39 C38 68.2(2) . . . . ?
Gd2 C35 C39 C44 -123.4(3) . . . . ?
Gd2 C36 C37 C38 -67.4(2) . . . . ?
Gd2 C36 C37 C42 115.6(3) . . . . ?
Gd2 C37 C38 C39 -67.3(2) . . . . ?
Gd2 C37 C38 C43 118.4(4) . . . . ?
Gd2 C38 C39 C35 -66.2(2) . . . . ?
Gd2 C38 C39 C44 125.1(3) . . . . ?
Gd2 C45 C46 C47 -68.0(2) . . . . ?
Gd2 C45 C46 C51 117.3(3) . . . . ?
Gd2 C45 C49 C48 66.1(2) . . . . ?
Gd2 C45 C49 C54 -125.5(3) . . . . ?
Gd2 C46 C47 C48 -68.7(2) . . . . ?
Gd2 C46 C47 C52 115.2(3) . . . . ?
Gd2 C47 C48 C49 -69.5(2) . . . . ?
Gd2 C47 C48 C53 116.2(3) . . . . ?
Gd2 C48 C49 C45 -66.5(2) . . . . ?
Gd2 C48 C49 C54 124.7(3) . . . . ?
N1 C1 C8 N3 2.2(5) . . . . ?
N1 C1 C8 N4 -177.5(3) . . . . ?
N1 C2 C3 N2 -1.2(4) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
N1 C2 C7 C6 177.9(3) . . . . ?
N2 C1 C8 N3 -178.9(3) . . . . ?
N2 C1 C8 N4 1.3(5) . . . . ?
N2 C3 C4 C5 -176.1(3) . . . . ?
N3 C9 C10 C11 178.8(3) . . . . ?
N3 C9 C14 N4 0.6(4) . . . . ?
N3 C9 C14 C13 -179.4(3) . . . . ?
C1 N1 C2 C3 1.5(3) . . . . ?
C1 N1 C2 C7 -176.5(3) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C1 N2 C3 C4 179.1(3) . . . . ?
C2 N1 C1 N2 -1.3(3) . . . . ?
C2 N1 C1 C8 177.6(3) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 N2 C1 N1 0.6(4) . . . . ?
C3 N2 C1 C8 -178.4(3) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
C7 C2 C3 N2 177.0(3) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C8 N3 C9 C10 -179.9(3) . . . . ?
C8 N3 C9 C14 -0.6(3) . . . . ?
C8 N4 C14 C9 -0.3(3) . . . . ?
C8 N4 C14 C13 179.7(3) . . . . ?
C9 N3 C8 N4 0.4(3) . . . . ?
C9 N3 C8 C1 -179.3(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C9 C14 N4 180.0(3) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 N4 -179.5(3) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C14 N4 C8 N3 -0.1(3) . . . . ?
C14 N4 C8 C1 179.7(3) . . . . ?
C14 C9 C10 C11 -0.4(5) . . . . ?
C15 C16 C17 Gd1 66.9(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C22 -174.5(3) . . . . ?
C16 C15 C19 Gd1 -69.0(2) . . . . ?
C16 C15 C19 C18 -1.7(4) . . . . ?
C16 C15 C19 C24 165.6(3) . . . . ?
C16 C17 C18 Gd1 68.3(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C16 C17 C18 C23 -177.6(3) . . . . ?
C17 C18 C19 Gd1 69.7(2) . . . . ?
C17 C18 C19 C15 1.7(4) . . . . ?
C17 C18 C19 C24 -165.4(3) . . . . ?
C19 C15 C16 Gd1 68.3(2) . . . . ?
C19 C15 C16 C17 1.1(4) . . . . ?
C19 C15 C16 C21 -173.5(3) . . . . ?
C20 C15 C16 Gd1 -118.5(3) . . . . ?
C20 C15 C16 C17 174.2(3) . . . . ?
C20 C15 C16 C21 -0.3(5) . . . . ?
C20 C15 C19 Gd1 117.9(3) . . . . ?
C20 C15 C19 C18 -174.8(3) . . . . ?
C20 C15 C19 C24 -7.5(5) . . . . ?
C21 C16 C17 Gd1 -118.6(3) . . . . ?
C21 C16 C17 C18 174.5(3) . . . . ?
C21 C16 C17 C22 0.1(5) . . . . ?
C22 C17 C18 Gd1 -117.2(3) . . . . ?
C22 C17 C18 C19 173.5(3) . . . . ?
C22 C17 C18 C23 -3.0(5) . . . . ?
C23 C18 C19 Gd1 -113.8(3) . . . . ?
C23 C18 C19 C15 178.2(3) . . . . ?
C23 C18 C19 C24 11.0(5) . . . . ?
C25 C26 C27 Gd1 -68.7(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C25 C26 C27 C32 175.7(3) . . . . ?
C26 C25 C29 Gd1 67.3(2) . . . . ?
C26 C25 C29 C28 -0.3(4) . . . . ?
C26 C25 C29 C34 -171.5(3) . . . . ?
C26 C27 C28 Gd1 -69.2(2) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C26 C27 C28 C33 168.8(3) . . . . ?
C27 C28 C29 Gd1 -66.9(2) . . . . ?
C27 C28 C29 C25 0.8(4) . . . . ?
C27 C28 C29 C34 171.8(3) . . . . ?
C29 C25 C26 Gd1 -68.0(2) . . . . ?
C29 C25 C26 C27 -0.4(4) . . . . ?
C29 C25 C26 C31 177.2(3) . . . . ?
C30 C25 C26 Gd1 119.0(3) . . . . ?
C30 C25 C26 C27 -173.4(3) . . . . ?
C30 C25 C26 C31 4.2(6) . . . . ?
C30 C25 C29 Gd1 -119.8(3) . . . . ?
C30 C25 C29 C28 172.7(3) . . . . ?
C30 C25 C29 C34 1.5(6) . . . . ?
C31 C26 C27 Gd1 113.7(3) . . . . ?
C31 C26 C27 C28 -176.7(3) . . . . ?
C31 C26 C27 C32 -1.9(5) . . . . ?
C32 C27 C28 Gd1 116.1(3) . . . . ?
C32 C27 C28 C29 -175.9(3) . . . . ?
C32 C27 C28 C33 -6.0(5) . . . . ?
C33 C28 C29 Gd1 123.5(3) . . . . ?
C33 C28 C29 C25 -168.8(3) . . . . ?
C33 C28 C29 C34 2.1(6) . . . . ?
C35 C36 C37 Gd2 68.1(2) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C35 C36 C37 C42 -176.3(3) . . . . ?
C36 C35 C39 Gd2 -69.4(2) . . . . ?
C36 C35 C39 C38 -1.2(4) . . . . ?
C36 C35 C39 C44 167.2(3) . . . . ?
C36 C37 C38 Gd2 65.9(2) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C36 C37 C38 C43 -175.7(3) . . . . ?
C37 C38 C39 Gd2 67.9(2) . . . . ?
C37 C38 C39 C35 1.6(4) . . . . ?
C37 C38 C39 C44 -167.0(3) . . . . ?
C39 C35 C36 Gd2 70.4(2) . . . . ?
C39 C35 C36 C37 0.4(4) . . . . ?
C39 C35 C36 C41 -173.7(3) . . . . ?
C40 C35 C36 Gd2 -113.2(3) . . . . ?
C40 C35 C36 C37 176.7(3) . . . . ?
C40 C35 C36 C41 2.6(5) . . . . ?
C40 C35 C39 Gd2 114.2(3) . . . . ?
C40 C35 C39 C38 -177.6(3) . . . . ?
C40 C35 C39 C44 -9.2(5) . . . . ?
C41 C36 C37 Gd2 -117.8(3) . . . . ?
C41 C36 C37 C38 174.7(3) . . . . ?
C41 C36 C37 C42 -2.2(5) . . . . ?
C42 C37 C38 Gd2 -117.1(3) . . . . ?
C42 C37 C38 C39 175.6(3) . . . . ?
C42 C37 C38 C43 1.3(6) . . . . ?
C43 C38 C39 Gd2 -117.8(4) . . . . ?
C43 C38 C39 C35 176.0(3) . . . . ?
C43 C38 C39 C44 7.3(6) . . . . ?
C45 C46 C47 Gd2 68.9(2) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C45 C46 C47 C52 -175.9(3) . . . . ?
C46 C45 C49 Gd2 -67.5(2) . . . . ?
C46 C45 C49 C48 -1.4(4) . . . . ?
C46 C45 C49 C54 167.0(3) . . . . ?
C46 C47 C48 Gd2 68.5(2) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C46 C47 C48 C53 -175.3(3) . . . . ?
C47 C48 C49 Gd2 68.0(2) . . . . ?
C47 C48 C49 C45 1.5(4) . . . . ?
C47 C48 C49 C54 -167.2(3) . . . . ?
C49 C45 C46 Gd2 68.8(2) . . . . ?
C49 C45 C46 C47 0.8(4) . . . . ?
C49 C45 C46 C51 -173.9(3) . . . . ?
C50 C45 C46 Gd2 -118.8(3) . . . . ?
C50 C45 C46 C47 173.1(3) . . . . ?
C50 C45 C46 C51 -1.6(6) . . . . ?
C50 C45 C49 Gd2 120.3(4) . . . . ?
C50 C45 C49 C48 -173.6(3) . . . . ?
C50 C45 C49 C54 -5.2(6) . . . . ?
C51 C46 C47 Gd2 -116.5(3) . . . . ?
C51 C46 C47 C48 174.8(3) . . . . ?
C51 C46 C47 C52 -1.3(6) . . . . ?
C52 C47 C48 Gd2 -115.4(3) . . . . ?
C52 C47 C48 C49 175.1(3) . . . . ?
C52 C47 C48 C53 0.8(6) . . . . ?
C53 C48 C49 Gd2 -117.4(3) . . . . ?
C53 C48 C49 C45 176.0(3) . . . . ?
C53 C48 C49 C54 7.3(5) . . . . ?
K1 O1 C56 C55 -56.9(3) . . . . ?
K1 O1 C57 C58 48.1(4) . . . . ?
K1 O2 C58 C57 51.5(4) . . . . ?
K1 O2 C59 C60 -56.2(4) . . . . ?
K1 O3 C62 C61 -56.9(3) . . . . ?
K1 O3 C63 C64 45.9(3) . . . . ?
K1 O4 C64 C63 50.2(3) . . . . ?
K1 O4 C65 C66 -55.3(3) . . . . ?
K1 O5 C68 C67 -59.3(3) . . . . ?
K1 O5 C69 C70 50.4(3) . . . . ?
K1 O6 C70 C69 49.7(3) . . . . ?
K1 O6 C71 C72 -60.2(3) . . . . ?
K1 N5 C55 C56 -39.9(4) . . . . ?
K1 N5 C61 C62 -37.8(3) . . . . ?
K1 N5 C67 C68 -41.3(3) . . . . ?
K1 N6 C60 C59 -40.7(4) . . . . ?
K1 N6 C66 C65 -41.8(4) . . . . ?
K1 N6 C72 C71 -38.3(4) . . . . ?
O1 C57 C58 O2 -67.7(4) . . . . ?
O2 C59 C60 N6 65.1(5) . . . . ?
O3 C63 C64 O4 -64.3(4) . . . . ?
O4 C65 C66 N6 66.8(4) . . . . ?
O5 C69 C70 O6 -68.2(4) . . . . ?
O6 C71 C72 N6 68.1(4) . . . . ?
N5 C55 C56 O1 64.6(4) . . . . ?
N5 C61 C62 O3 63.9(4) . . . . ?
N5 C67 C68 O5 70.1(4) . . . . ?
C55 N5 C61 C62 -158.8(3) . . . . ?
C55 N5 C67 C68 78.6(4) . . . . ?
C56 O1 C57 C58 -175.6(3) . . . . ?
C57 O1 C56 C55 169.2(3) . . . . ?
C58 O2 C59 C60 171.0(3) . . . . ?
C59 O2 C58 C57 -173.4(3) . . . . ?
C60 N6 C66 C65 77.6(4) . . . . ?
C60 N6 C72 C71 -158.1(3) . . . . ?
C61 N5 C55 C56 80.5(4) . . . . ?
C61 N5 C67 C68 -160.0(3) . . . . ?
C62 O3 C63 C64 -176.6(3) . . . . ?
C63 O3 C62 C61 166.3(3) . . . . ?
C64 O4 C65 C66 172.1(3) . . . . ?
C65 O4 C64 C63 -176.1(3) . . . . ?
C66 N6 C60 C59 -159.5(4) . . . . ?
C66 N6 C72 C71 80.1(4) . . . . ?
C67 N5 C55 C56 -157.9(3) . . . . ?
C67 N5 C61 C62 79.6(4) . . . . ?
C68 O5 C69 C70 -179.7(3) . . . . ?
C69 O5 C68 C67 171.4(3) . . . . ?
C70 O6 C71 C72 171.0(3) . . . . ?
C71 O6 C70 C69 178.7(3) . . . . ?
C72 N6 C60 C59 78.7(4) . . . . ?
C72 N6 C66 C65 -160.4(3) . . . . ?
O7 C77 C78 C79 -28.1(10) . . . . ?
O8 C73 C74 C75 3(3) . . . . ?
C73 O8 C76 C75 -14(5) . . . . ?
C73 C74 C75 C76 -10(3) . . . . ?
C74 C75 C76 O8 16(5) . . . . ?
C76 O8 C73 C74 4(3) . . . . ?
C77 O7 C80 C79 -42.5(10) . . . . ?
C77 C78 C79 C80 2.4(10) . . . . ?
C78 C79 C80 O7 22.6(10) . . . . ?
C80 O7 C77 C78 43.4(10) . . . . ?
O9 C81 C82 C83 30.6 . . . . ?
C81 O9 C84 C83 -12.0 . . . . ?
C81 C82 C83 C84 -36.4 . . . . ?
C82 C83 C84 O9 30.6 . . . . ?
C84 O9 C81 C82 -12.0 . . . . ?
O10 C85 C86 C87 13.9(16) . . . . ?
C85 O10 C88 C87 7.7(19) . . . . ?
C85 C86 C87 C88 -12(2) . . . . ?
C86 C87 C88 O10 2(2) . . . . ?
C88 O10 C85 C86 -13.7(15) . . . . ?
O11 C89 C90 C91 30.6 . . . . ?
C89 O11 C92 C91 -11.9 . . . . ?
C89 C90 C91 C92 -36.4 . . . . ?
C90 C91 C92 O11 30.5 . . . . ?
C92 O11 C89 C90 -12.0 . . . . ?
O12 C93 C94 C95 30.6 . . . . ?
C93 O12 C96 C95 -12.0 . . . . ?
C93 C94 C95 C96 -36.4 . . . . ?
C94 C95 C96 O12 30.6 . . . . ?
C96 O12 C93 C94 -12.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 113.8 13.5 ?
2 0.020 0.359 0.194 24.4 0.6 ?
3 -0.020 0.641 0.806 24.4 0.6 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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
- Detector area 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_fb445_tbbbimrad_k2_042522_2_corr
_database_code_depnum_ccdc_archive 'CCDC 2176480'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01

# start Validation Reply Form
_vrf_PLAT971_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Check Calcd Resid. Dens. 0.71Ang From Tb2 10.13 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT972_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Check Calcd Resid. Dens. 0.63Ang From Tb2 -6.77 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT097_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Large Reported Max. (Positive) Residual Density 9.65 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT202_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 10 Check
RESPONSE: These atoms belong to cocrystallized tetrahydrofuran molecules with large thermal motion, which were modeled disordered over two positions. Attempts to model the atoms of these tetrahydrofuran molecules anisotropically were unsuccessful.
;
_vrf_PLAT329_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Carbon Atom Hybridisation Unclear for .......... C74 Check
RESPONSE: This atom belongs to a cocrystallized tetrahydrofuran molecule with large thermal motion.
;
_vrf_PLAT360_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Short C(sp3)-C(sp3) Bond C75 - C76 . 1.38 Ang.
RESPONSE: These atoms belong to a cocrystallized tetrahydrofuran molecule with large thermal motion.
;
_vrf_PLAT973_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Check Calcd Positive Resid. Density on Tb1 1.03 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
_vrf_PLAT972_2_C_fb445_tbbbimrad_k2_042522_2_corr 
;
PROBLEM: Check Calcd Resid. Dens. 0.49Ang From Tb2 -2.28 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals. Attempts were made via absorption correction to minimize these for the current data.
;
# end Validation Reply Form

_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         
'C54 H68 N4 Tb2, C18 H36 K N2 O6, C4 H7 O, 2(C4 H8 O)'
_chemical_formula_sum            'C84 H127 K N6 O9 Tb2'
_chemical_formula_weight         1721.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H104N6O6Tb2K
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.99810(10)
_cell_length_b                   18.0236(2)
_cell_length_c                   18.9237(2)
_cell_angle_alpha                81.6460(10)
_cell_angle_beta                 81.5260(10)
_cell_angle_gamma                74.9200(10)
_cell_volume                     4207.27(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51604
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9720
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0639
-2 -2 1 0.1512
2 2 -1 0.1687
2 1 0 0.1800
-2 -1 0 0.1775
0 2 1 0.0758
0 -1 0 0.0735
1 0 -2 0.1262
-1 0 2 0.1262
-1 2 2 0.1031
1 -2 -2 0.1107
0 -2 1 0.0680
0 2 -1 0.0981
-1 2 0 0.1120
1 -2 0 0.1146
1 2 -2 0.1295
-1 -2 2 0.1012
-1 3 -1 0.0857
1 -2 1 0.1144
2 -1 2 0.1422
-2 1 -2 0.1380
0 1 -1 0.0928
0 -1 1 0.0670
-2 -1 -1 0.1669
-1 1 -2 0.1091
1 0 1 0.1543
2 1 2 0.1580
1 0 2 0.1295
-1 -2 0 0.1352
-1 0 -2 0.1124
-1 -2 -1 0.1379
0 1 -2 0.0826
0 -1 2 0.0673
0 0 -1 0.0690
0 0 1 0.0705
0 -1 -1 0.0657
0 1 1 0.0657
1 2 2 0.0993

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.131
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
-0.0002 -0.9999 -1.9996 -0.0420 -0.0692 0.0159
-2.0000 -1.9993 0.9992 0.0793 -0.0397 -0.1020
2.0000 1.9993 -0.9992 -0.0793 0.0397 0.1020
1.9998 0.9995 0.0005 -0.0875 0.0518 0.0448
-1.9998 -0.9995 -0.0005 0.0875 -0.0518 -0.0448
0.0004 1.9998 0.9999 0.0502 0.0571 0.0413
-0.0002 -0.9999 -0.0001 -0.0195 -0.0150 -0.0328
0.9998 -0.0003 -1.9993 -0.0760 -0.0358 0.0547
-0.9998 0.0003 1.9993 0.0760 0.0358 -0.0547
-0.9994 2.0001 1.9994 0.1149 0.0657 0.0110
0.9994 -2.0001 -1.9994 -0.1149 -0.0657 -0.0110
-0.0004 -1.9998 0.9996 -0.0277 -0.0029 -0.0900
0.0004 1.9998 -0.9996 0.0277 0.0029 0.0900
-0.9994 2.0000 -0.0001 0.0924 0.0116 0.0597
0.9994 -2.0000 0.0001 -0.0924 -0.0116 -0.0597
1.0002 1.9996 -1.9992 -0.0371 -0.0058 0.1204
-1.0002 -1.9996 1.9992 0.0371 0.0058 -0.1204
-0.5993 3.3998 -1.0996 0.0859 0.0101 0.1349
0.9994 -2.0000 0.9998 -0.0811 0.0155 -0.0841
1.9994 -1.0003 1.9999 -0.1039 0.0760 -0.0696
-1.9994 1.0003 -1.9999 0.1039 -0.0760 0.0696
0.0002 0.9999 -0.9997 0.0082 -0.0121 0.0572
-0.0002 -0.9999 0.9997 -0.0082 0.0121 -0.0572
-1.9998 -0.9995 -1.0002 0.0763 -0.0789 -0.0204
-0.9996 1.0001 -1.9997 0.0504 -0.0576 0.0756
0.9998 -0.0002 1.0000 -0.0422 0.0455 -0.0184
1.9998 0.9995 2.0000 -0.0650 0.1060 -0.0040
0.9998 -0.0002 1.9997 -0.0310 0.0726 -0.0428
-1.0002 -1.9996 -0.0003 0.0146 -0.0484 -0.0716
-0.9998 0.0002 -1.9997 0.0310 -0.0726 0.0428
-1.0002 -1.9996 -1.0001 0.0033 -0.0755 -0.0473
0.0002 0.9999 -1.9995 -0.0031 -0.0392 0.0816
-0.0002 -0.9999 1.9995 0.0031 0.0392 -0.0816
0.0000 -0.0000 -0.9998 -0.0113 -0.0271 0.0244
-0.0000 0.0000 0.9998 0.0113 0.0271 -0.0244
-0.0002 -0.9999 -0.9998 -0.0307 -0.0421 -0.0085
0.0002 0.9999 0.9998 0.0307 0.0421 0.0085
1.0002 1.9996 1.9998 0.0079 0.1026 0.0229

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.002
_diffrn_reflns_theta_min         2.068
_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 0.999
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  24.00   0.50    4.00    --    4.98 -67.00   0.00  160
  2  ω    -14.00  75.00   0.50    4.00    --    4.98  67.00 134.00  178
  3  ω      0.00  25.00   0.50    4.00    --    4.98 -77.00 -90.00   50
  4  ω      0.00  25.00   0.50    4.00    --    4.98 -77.00 -60.00   50
  5  ω     -8.00  19.00   0.50    4.00    --    4.98  51.00 -44.55   54
  6  ω      0.00  28.00   0.50    4.00    --    4.98 -77.00 150.00   56
  7  ω      0.00  26.00   0.50    4.00    --    4.98 -77.00-120.00   52
  8  ω      2.00  28.00   0.50    4.00    --    4.98 -77.00 -30.00   52
  9  ω     -8.00  20.00   0.50    4.00    --    4.98 -57.00  90.00   56
 10  ω     -2.00  40.00   0.50    4.00    --    4.98  37.00 120.00   84
 11  ω      0.00  25.00   0.50    4.00    --    4.98 -77.00  90.00   50
 12  ω    -29.00   2.00   0.50    4.00    --   -5.29 -37.00-180.00   62
 13  ω    -28.00  -2.00   0.50    4.00    --   -5.29  77.00-120.00   52
 14  ω    -40.00   0.00   0.50    4.00    --   -5.29 -37.00-120.00   80
 15  ω    -27.00  -2.00   0.50    4.00    --   -5.29  77.00 -60.00   50
 16  ω    -13.00  12.00   0.50    4.00    --   -5.29  57.00   0.00   50
;
_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      -0.0534954000
_diffrn_orient_matrix_UB_12      0.0194654000
_diffrn_orient_matrix_UB_13      0.0112606000
_diffrn_orient_matrix_UB_21      0.0184176000
_diffrn_orient_matrix_UB_22      0.0149811000
_diffrn_orient_matrix_UB_23      0.0270925000
_diffrn_orient_matrix_UB_31      0.0059691000
_diffrn_orient_matrix_UB_32      0.0328472000
_diffrn_orient_matrix_UB_33      -0.0243623000
_diffrn_oxdiff_digest_frames     
;
01f06d4cb6a6138baa62c863007a7cfc5b011365d79
;
_diffrn_oxdiff_digest_hkl        
;
0114988ac1f9e3e76c790502ac264c79df626e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18462
_reflns_number_total             21689
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         9.647
_refine_diff_density_min         -6.477
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         21689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+33.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H74A(0.5) H74B(0.5) C77(0.4) H77A(0.4) H77B(0.4) C78(0.4)
 H78A(0.4) H78B(0.4) C79(0.4) H79A(0.4) H79B(0.4) C80(0.4) H80A(0.4) H80B(0.4)
 C81(0.6) H81A(0.6) H81B(0.6) C82(0.6) H82A(0.6) H82B(0.6) C83(0.6) H83A(0.6)
 H83B(0.6) C84(0.6) H84A(0.6) H84B(0.6) O9(0.75) O10(0.25) C85(0.25) H85A(0.25)
 H85B(0.25) C86(0.25) H86A(0.25) H86B(0.25) C87(0.25) H87A(0.25) H87B(0.25)
 H88A(0.75) H88B(0.75) H88C(0.25) H88D(0.25) C89(0.75) H89A(0.75) H89B(0.75)
 C90(0.75) H90A(0.75) H90B(0.75) C91(0.75) H91A(0.75) H91B(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C88(H88C,H88D), C89(H89A,H89B), C90(H90A,H90B),
 C91(H91A,H91B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C)
;
_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
Tb1 Tb -0.05040(2) 0.23530(2) 0.87777(2) 0.01576(7) Uani 1 1 d . . . . .
Tb2 Tb 0.31599(2) 0.35812(2) 0.70390(2) 0.01966(7) Uani 1 1 d . . . . .
N1 N 0.1390(3) 0.2185(2) 0.8685(2) 0.0164(8) Uani 1 1 d . . . . .
N2 N 0.2790(3) 0.2590(2) 0.7955(2) 0.0160(8) Uani 1 1 d . . . . .
N3 N -0.0137(3) 0.3352(2) 0.7888(2) 0.0176(8) Uani 1 1 d . . . . .
N4 N 0.1272(3) 0.3717(2) 0.7143(2) 0.0169(8) Uani 1 1 d . . . . .
C1 C 0.1697(4) 0.2686(3) 0.8116(2) 0.0145(8) Uani 1 1 d . . . . .
C2 C 0.2364(4) 0.1740(3) 0.8904(2) 0.0147(8) Uani 1 1 d . . . . .
C3 C 0.2577(4) 0.1143(3) 0.9458(3) 0.0214(10) Uani 1 1 d . . . . .
H3 H 0.2012 0.0974 0.9760 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3658(4) 0.0797(3) 0.9554(3) 0.0223(10) Uani 1 1 d . . . . .
H4 H 0.3821 0.0389 0.9929 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4485(4) 0.1036(3) 0.9116(3) 0.0245(11) Uani 1 1 d . . . . .
H5 H 0.5205 0.0790 0.9197 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4284(4) 0.1634(3) 0.8555(3) 0.0220(10) Uani 1 1 d . . . . .
H6 H 0.4857 0.1794 0.8253 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3216(4) 0.1988(3) 0.8451(2) 0.0152(8) Uani 1 1 d . . . . .
C8 C 0.0955(4) 0.3247(3) 0.7724(2) 0.0143(8) Uani 1 1 d . . . . .
C9 C 0.0312(4) 0.4148(3) 0.6907(2) 0.0162(9) Uani 1 1 d . . . . .
C10 C -0.0551(4) 0.3934(3) 0.7367(3) 0.0168(9) Uani 1 1 d . . . . .
C11 C -0.1606(4) 0.4277(3) 0.7250(3) 0.0240(11) Uani 1 1 d . . . . .
H11 H -0.2184 0.4144 0.7568 0.029 Uiso 1 1 calc R . . . .
C12 C -0.1797(5) 0.4827(3) 0.6648(3) 0.0270(11) Uani 1 1 d . . . . .
H12 H -0.2514 0.5063 0.6553 0.032 Uiso 1 1 calc R . . . .
C13 C -0.0955(5) 0.5030(3) 0.6189(3) 0.0252(11) Uani 1 1 d . . . . .
H13 H -0.1108 0.5402 0.5784 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0109(4) 0.4703(3) 0.6306(3) 0.0202(10) Uani 1 1 d . . . . .
H14 H 0.0681 0.4850 0.5991 0.024 Uiso 1 1 calc R . . . .
C15 C -0.2060(4) 0.3235(3) 0.9619(3) 0.0189(9) Uani 1 1 d . . . . .
C16 C -0.1147(4) 0.3530(3) 0.9619(3) 0.0192(9) Uani 1 1 d . . . . .
C17 C -0.0375(4) 0.2953(3) 0.9982(3) 0.0197(9) Uani 1 1 d . . . . .
C18 C -0.0810(4) 0.2297(3) 1.0206(3) 0.0192(9) Uani 1 1 d . . . . .
C19 C -0.1868(4) 0.2479(3) 0.9997(3) 0.0202(10) Uani 1 1 d . . . . .
C20 C -0.3101(4) 0.3688(4) 0.9353(3) 0.0294(12) Uani 1 1 d . . . . .
H20A H -0.2955 0.4027 0.8916 0.044 Uiso 1 1 calc GR . . . .
H20B H -0.3531 0.4002 0.9724 0.044 Uiso 1 1 calc GR . . . .
H20C H -0.3497 0.3331 0.9246 0.044 Uiso 1 1 calc GR . . . .
C21 C -0.1068(5) 0.4339(3) 0.9345(3) 0.0281(12) Uani 1 1 d . . . . .
H21A H -0.0339 0.4385 0.9366 0.042 Uiso 1 1 calc GR . . . .
H21B H -0.1579 0.4702 0.9644 0.042 Uiso 1 1 calc GR . . . .
H21C H -0.1235 0.4458 0.8847 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.0669(4) 0.3041(4) 1.0169(3) 0.0280(12) Uani 1 1 d . . . . .
H22A H 0.1174 0.2532 1.0220 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.0544 0.3270 1.0622 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.0970 0.3378 0.9785 0.042 Uiso 1 1 calc GR . . . .
C23 C -0.0275(5) 0.1570(3) 1.0641(3) 0.0324(13) Uani 1 1 d . . . . .
H23A H -0.0747 0.1215 1.0738 0.049 Uiso 1 1 calc GR . . . .
H23B H -0.0129 0.1698 1.1096 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.0402 0.1324 1.0371 0.049 Uiso 1 1 calc GR . . . .
C24 C -0.2705(5) 0.2039(4) 1.0264(3) 0.0321(13) Uani 1 1 d . . . . .
H24A H -0.3078 0.1999 0.9862 0.048 Uiso 1 1 calc GR . . . .
H24B H -0.3222 0.2309 1.0630 0.048 Uiso 1 1 calc GR . . . .
H24C H -0.2362 0.1519 1.0474 0.048 Uiso 1 1 calc GR . . . .
C25 C -0.1126(4) 0.1860(3) 0.7659(3) 0.0207(10) Uani 1 1 d . . . . .
C26 C -0.0044(4) 0.1445(3) 0.7716(3) 0.0190(9) Uani 1 1 d . . . . .
C27 C -0.0023(4) 0.0939(3) 0.8360(3) 0.0191(9) Uani 1 1 d . . . . .
C28 C -0.1083(4) 0.1033(3) 0.8707(3) 0.0192(9) Uani 1 1 d . . . . .
C29 C -0.1768(4) 0.1610(3) 0.8275(3) 0.0208(10) Uani 1 1 d . . . . .
C30 C -0.1540(5) 0.2399(4) 0.7021(3) 0.0308(12) Uani 1 1 d . . . . .
H30A H -0.2206 0.2766 0.7179 0.046 Uiso 1 1 calc GR . . . .
H30B H -0.1680 0.2099 0.6669 0.046 Uiso 1 1 calc GR . . . .
H30C H -0.1003 0.2682 0.6799 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.0898(5) 0.1503(3) 0.7162(3) 0.0262(11) Uani 1 1 d . . . . .
H31A H 0.0752 0.2014 0.6883 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.1015 0.1102 0.6840 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.1540 0.1430 0.7403 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.0959(4) 0.0351(3) 0.8598(3) 0.0237(10) Uani 1 1 d . . . . .
H32A H 0.1596 0.0552 0.8436 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.1038 -0.0130 0.8390 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.0880 0.0250 0.9124 0.036 Uiso 1 1 calc GR . . . .
C33 C -0.1424(5) 0.0504(3) 0.9339(3) 0.0271(11) Uani 1 1 d . . . . .
H33A H -0.0986 0.0469 0.9728 0.041 Uiso 1 1 calc GR . . . .
H33B H -0.1327 -0.0012 0.9193 0.041 Uiso 1 1 calc GR . . . .
H33C H -0.2181 0.0710 0.9508 0.041 Uiso 1 1 calc GR . . . .
C34 C -0.2975(4) 0.1836(4) 0.8378(3) 0.0306(12) Uani 1 1 d . . . . .
H34A H -0.3236 0.1572 0.8833 0.046 Uiso 1 1 calc GR . . . .
H34B H -0.3252 0.1686 0.7979 0.046 Uiso 1 1 calc GR . . . .
H34C H -0.3224 0.2397 0.8389 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.2639(4) 0.5051(3) 0.7350(3) 0.0193(9) Uani 1 1 d . . . . .
C36 C 0.3737(4) 0.4923(3) 0.7074(3) 0.0199(10) Uani 1 1 d . . . . .
C37 C 0.4340(4) 0.4367(3) 0.7562(3) 0.0213(10) Uani 1 1 d . . . . .
C38 C 0.3617(4) 0.4161(3) 0.8146(3) 0.0211(10) Uani 1 1 d . . . . .
C39 C 0.2568(4) 0.4581(3) 0.8020(3) 0.0203(10) Uani 1 1 d . . . . .
C40 C 0.1741(5) 0.5642(3) 0.7019(4) 0.0334(14) Uani 1 1 d . . . . .
H40A H 0.1845 0.5633 0.6497 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.1738 0.6157 0.7130 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.1054 0.5522 0.7215 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.4168(6) 0.5431(4) 0.6457(3) 0.0333(13) Uani 1 1 d . . . . .
H41A H 0.4943 0.5224 0.6349 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.4030 0.5957 0.6590 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.3813 0.5442 0.6032 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.5547(5) 0.4116(4) 0.7518(4) 0.0381(15) Uani 1 1 d . . . . .
H42A H 0.5770 0.3553 0.7631 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.5795 0.4366 0.7865 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.5859 0.4265 0.7032 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.3924(6) 0.3649(4) 0.8822(3) 0.0381(15) Uani 1 1 d . . . . .
H43A H 0.4036 0.3963 0.9172 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.4587 0.3257 0.8710 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.3348 0.3395 0.9024 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.1565(5) 0.4580(4) 0.8530(4) 0.0357(14) Uani 1 1 d . . . . .
H44A H 0.1557 0.4048 0.8726 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.0935 0.4810 0.8272 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.1548 0.4883 0.8923 0.053 Uiso 1 1 calc GR . . . .
C45 C 0.3536(4) 0.3648(3) 0.5616(2) 0.0196(10) Uani 1 1 d . . . . .
C46 C 0.4588(4) 0.3410(3) 0.5834(3) 0.0220(10) Uani 1 1 d . . . . .
C47 C 0.4711(4) 0.2659(3) 0.6204(3) 0.0236(10) Uani 1 1 d . . . . .
C48 C 0.3772(4) 0.2406(3) 0.6190(3) 0.0212(10) Uani 1 1 d . . . . .
C49 C 0.3037(4) 0.3017(3) 0.5832(3) 0.0191(9) Uani 1 1 d . . . . .
C50 C 0.3070(5) 0.4398(3) 0.5183(3) 0.0254(11) Uani 1 1 d . . . . .
H50A H 0.2640 0.4303 0.4837 0.038 Uiso 1 1 calc GR . . . .
H50B H 0.3652 0.4618 0.4924 0.038 Uiso 1 1 calc GR . . . .
H50C H 0.2614 0.4762 0.5505 0.038 Uiso 1 1 calc GR . . . .
C51 C 0.5477(5) 0.3817(4) 0.5599(3) 0.0293(12) Uani 1 1 d . . . . .
H51A H 0.5171 0.4361 0.5437 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.5955 0.3570 0.5203 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.5885 0.3783 0.6003 0.044 Uiso 1 1 calc GR . . . .
C52 C 0.5726(5) 0.2173(4) 0.6490(4) 0.0360(14) Uani 1 1 d . . . . .
H52A H 0.6049 0.2496 0.6721 0.054 Uiso 1 1 calc GR . . . .
H52B H 0.6231 0.1953 0.6093 0.054 Uiso 1 1 calc GR . . . .
H52C H 0.5557 0.1754 0.6843 0.054 Uiso 1 1 calc GR . . . .
C53 C 0.3613(5) 0.1610(3) 0.6473(3) 0.0291(12) Uani 1 1 d . . . . .
H53A H 0.3606 0.1533 0.6997 0.044 Uiso 1 1 calc GR . . . .
H53B H 0.4201 0.1218 0.6257 0.044 Uiso 1 1 calc GR . . . .
H53C H 0.2930 0.1563 0.6347 0.044 Uiso 1 1 calc GR . . . .
C54 C 0.1974(4) 0.2982(4) 0.5638(3) 0.0252(11) Uani 1 1 d . . . . .
H54A H 0.1557 0.2784 0.6065 0.038 Uiso 1 1 calc GR . . . .
H54B H 0.2090 0.2637 0.5263 0.038 Uiso 1 1 calc GR . . . .
H54C H 0.1581 0.3501 0.5460 0.038 Uiso 1 1 calc GR . . . .
K1 K 0.46200(9) 0.75165(6) 0.77409(6) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.5436(3) 0.8288(2) 0.8634(2) 0.0267(8) Uani 1 1 d . . . . .
O2 O 0.3725(3) 0.9114(2) 0.7840(2) 0.0272(8) Uani 1 1 d . . . . .
O3 O 0.6647(3) 0.6695(3) 0.7131(2) 0.0315(9) Uani 1 1 d . . . . .
O4 O 0.5097(4) 0.7637(3) 0.6243(2) 0.0345(10) Uani 1 1 d . . . . .
O5 O 0.4202(3) 0.6306(2) 0.8780(2) 0.0227(7) Uani 1 1 d . . . . .
O6 O 0.2710(3) 0.7027(2) 0.7770(2) 0.0263(8) Uani 1 1 d . . . . .
N5 N 0.6367(4) 0.6612(3) 0.8693(2) 0.0222(9) Uani 1 1 d . . . . .
N6 N 0.2924(4) 0.8423(3) 0.6770(3) 0.0304(11) Uani 1 1 d . . . . .
C55 C 0.2475(6) 0.9191(4) 0.7016(4) 0.0358(14) Uani 1 1 d . . . . .
H55A H 0.1937 0.9146 0.7439 0.043 Uiso 1 1 calc R . . . .
H55B H 0.2097 0.9538 0.6630 0.043 Uiso 1 1 calc R . . . .
C56 C 0.3291(5) 0.9553(3) 0.7216(3) 0.0315(13) Uani 1 1 d . . . . .
H56A H 0.3871 0.9562 0.6814 0.038 Uiso 1 1 calc R . . . .
H56B H 0.2951 1.0093 0.7315 0.038 Uiso 1 1 calc R . . . .
C57 C 0.4409(5) 0.9486(3) 0.8107(3) 0.0297(12) Uani 1 1 d . . . . .
H57A H 0.4013 1.0017 0.8202 0.036 Uiso 1 1 calc R . . . .
H57B H 0.5032 0.9520 0.7745 0.036 Uiso 1 1 calc R . . . .
C58 C 0.4788(5) 0.9027(3) 0.8792(3) 0.0270(11) Uani 1 1 d . . . . .
H58A H 0.5211 0.9304 0.9005 0.032 Uiso 1 1 calc R . . . .
H58B H 0.4164 0.8964 0.9143 0.032 Uiso 1 1 calc R . . . .
C59 C 0.5869(5) 0.7840(3) 0.9259(3) 0.0270(11) Uani 1 1 d . . . . .
H59A H 0.5296 0.7658 0.9588 0.032 Uiso 1 1 calc R . . . .
H59B H 0.6164 0.8164 0.9518 0.032 Uiso 1 1 calc R . . . .
C60 C 0.6742(5) 0.7159(3) 0.9034(3) 0.0275(11) Uani 1 1 d . . . . .
H60A H 0.7296 0.7351 0.8694 0.033 Uiso 1 1 calc R . . . .
H60B H 0.7084 0.6881 0.9463 0.033 Uiso 1 1 calc R . . . .
C61 C 0.3426(6) 0.8500(4) 0.6026(3) 0.0392(16) Uani 1 1 d . . . . .
H61A H 0.3784 0.8932 0.5958 0.047 Uiso 1 1 calc R . . . .
H61B H 0.2860 0.8634 0.5699 0.047 Uiso 1 1 calc R . . . .
C62 C 0.4236(6) 0.7777(4) 0.5821(3) 0.0391(15) Uani 1 1 d . . . . .
H62A H 0.3900 0.7333 0.5910 0.047 Uiso 1 1 calc R . . . .
H62B H 0.4503 0.7843 0.5304 0.047 Uiso 1 1 calc R . . . .
C63 C 0.5969(6) 0.7030(4) 0.6000(3) 0.0382(15) Uani 1 1 d . . . . .
H63A H 0.6174 0.7142 0.5478 0.046 Uiso 1 1 calc R . . . .
H63B H 0.5748 0.6535 0.6081 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6905(6) 0.6961(4) 0.6399(3) 0.0389(15) Uani 1 1 d . . . . .
H64A H 0.7542 0.6593 0.6187 0.047 Uiso 1 1 calc R . . . .
H64B H 0.7075 0.7470 0.6364 0.047 Uiso 1 1 calc R . . . .
C65 C 0.7543(5) 0.6557(4) 0.7532(3) 0.0335(13) Uani 1 1 d . . . . .
H65A H 0.7695 0.7054 0.7591 0.040 Uiso 1 1 calc R . . . .
H65B H 0.8188 0.6239 0.7275 0.040 Uiso 1 1 calc R . . . .
C66 C 0.7267(5) 0.6141(4) 0.8255(3) 0.0302(12) Uani 1 1 d . . . . .
H66A H 0.7078 0.5661 0.8185 0.036 Uiso 1 1 calc R . . . .
H66B H 0.7906 0.5991 0.8520 0.036 Uiso 1 1 calc R . . . .
C67 C 0.2081(6) 0.7999(4) 0.6832(4) 0.0371(14) Uani 1 1 d . . . . .
H67A H 0.2316 0.7589 0.6506 0.044 Uiso 1 1 calc R . . . .
H67B H 0.1423 0.8360 0.6669 0.044 Uiso 1 1 calc R . . . .
C68 C 0.1816(5) 0.7638(4) 0.7579(4) 0.0345(13) Uani 1 1 d . . . . .
H68A H 0.1656 0.8031 0.7921 0.041 Uiso 1 1 calc R . . . .
H68B H 0.1175 0.7432 0.7601 0.041 Uiso 1 1 calc R . . . .
C69 C 0.2441(5) 0.6582(4) 0.8428(3) 0.0282(12) Uani 1 1 d . . . . .
H69A H 0.1850 0.6348 0.8375 0.034 Uiso 1 1 calc R . . . .
H69B H 0.2199 0.6919 0.8819 0.034 Uiso 1 1 calc R . . . .
C70 C 0.3406(5) 0.5964(3) 0.8605(3) 0.0267(11) Uani 1 1 d . . . . .
H70A H 0.3208 0.5603 0.9018 0.032 Uiso 1 1 calc R . . . .
H70B H 0.3698 0.5667 0.8188 0.032 Uiso 1 1 calc R . . . .
C71 C 0.5127(5) 0.5732(3) 0.8958(3) 0.0265(11) Uani 1 1 d . . . . .
H71A H 0.5494 0.5481 0.8526 0.032 Uiso 1 1 calc R . . . .
H71B H 0.4921 0.5330 0.9326 0.032 Uiso 1 1 calc R . . . .
C72 C 0.5874(5) 0.6105(3) 0.9244(3) 0.0252(11) Uani 1 1 d . . . . .
H72A H 0.5467 0.6412 0.9634 0.030 Uiso 1 1 calc R . . . .
H72B H 0.6449 0.5695 0.9455 0.030 Uiso 1 1 calc R . . . .
O7 O 0.8760(11) 0.8571(8) 0.7544(9) 0.160(5) Uani 1 1 d . . . . .
C73 C 0.7791(9) 0.8991(7) 0.7990(7) 0.080(3) Uani 1 1 d . . . . .
H73A H 0.7143 0.8833 0.7917 0.096 Uiso 1 1 calc R . . . .
H73B H 0.7889 0.8886 0.8507 0.096 Uiso 1 1 calc R . . . .
C74 C 0.7699(13) 0.9805(7) 0.7737(8) 0.096(4) Uani 1 1 d . . . . .
H74A H 0.7497 1.0128 0.8140 0.116 Uiso 0.5 1 calc R . P A 1
H74B H 0.7169 0.9997 0.7385 0.116 Uiso 0.5 1 calc R . P A 1
C75 C 0.880(2) 0.9791(13) 0.7396(8) 0.199(14) Uani 1 1 d . . . . .
H75A H 0.8769 1.0110 0.6924 0.239 Uiso 1 1 calc R . . B .
H75B H 0.9167 1.0018 0.7701 0.239 Uiso 1 1 calc R . . B .
C76 C 0.9376(11) 0.9045(10) 0.7301(12) 0.139(8) Uani 1 1 d . . . C 1
H76A H 0.9621 0.9003 0.6785 0.167 Uiso 1 1 calc R . . C 1
H76B H 1.0015 0.8909 0.7565 0.167 Uiso 1 1 calc R . . C 1
O8 O -0.1652(12) 0.3185(9) 0.5043(8) 0.154(5) Uiso 1 1 d . . . . .
C77 C -0.049(2) 0.3184(17) 0.5132(16) 0.062(6) Uiso 0.4 1 d . . P D 1
H77A H -0.0180 0.2761 0.5493 0.074 Uiso 0.4 1 calc R . P D 1
H77B H -0.0441 0.3685 0.5262 0.074 Uiso 0.4 1 calc R . P D 1
C78 C 0.0049(15) 0.3044(11) 0.4360(10) 0.038(4) Uiso 0.4 1 d . . P D 1
H78A H 0.0001 0.3541 0.4050 0.046 Uiso 0.4 1 calc R . P D 1
H78B H 0.0815 0.2770 0.4367 0.046 Uiso 0.4 1 calc R . P D 1
C79 C -0.050(2) 0.2601(14) 0.4112(14) 0.059(5) Uiso 0.4 1 d . . P D 1
H79A H -0.0150 0.2045 0.4211 0.071 Uiso 0.4 1 calc R . P D 1
H79B H -0.0526 0.2730 0.3587 0.071 Uiso 0.4 1 calc R . P D 1
C80 C -0.1581(15) 0.2774(11) 0.4493(10) 0.041(4) Uiso 0.4 1 d . . P D 1
H80A H -0.2091 0.3069 0.4152 0.049 Uiso 0.4 1 calc R . P D 1
H80B H -0.1786 0.2284 0.4677 0.049 Uiso 0.4 1 calc R . P D 1
C81 C -0.0589(19) 0.3323(14) 0.4845(14) 0.083(6) Uiso 0.6 1 d . . P D 2
H81A H -0.0254 0.3349 0.5275 0.100 Uiso 0.6 1 calc R . P D 2
H81B H -0.0613 0.3807 0.4518 0.100 Uiso 0.6 1 calc R . P D 2
C82 C 0.002(3) 0.260(2) 0.4459(19) 0.138(11) Uiso 0.6 1 d . . P D 2
H82A H -0.0039 0.2695 0.3936 0.166 Uiso 0.6 1 calc R . P D 2
H82B H 0.0787 0.2444 0.4538 0.166 Uiso 0.6 1 calc R . P D 2
C83 C -0.054(3) 0.205(2) 0.481(2) 0.156(13) Uiso 0.6 1 d . . P D 2
H83A H -0.0477 0.1650 0.4490 0.187 Uiso 0.6 1 calc R . P D 2
H83B H -0.0227 0.1804 0.5254 0.187 Uiso 0.6 1 calc R . P D 2
C84 C -0.151(2) 0.2388(15) 0.4952(15) 0.104(7) Uiso 0.6 1 d . . P D 2
H84A H -0.1804 0.2120 0.5400 0.124 Uiso 0.6 1 calc R . P D 2
H84B H -0.1913 0.2352 0.4560 0.124 Uiso 0.6 1 calc R . P D 2
O9 O 0.6331(18) 1.0256(13) 0.5581(12) 0.173(7) Uiso 0.75 1 d . . P E 1
O10 O 0.540(3) 0.975(2) 0.5663(19) 0.085(9) Uiso 0.25 1 d . . P E 2
C85 C 0.586(3) 0.932(2) 0.511(2) 0.062(9) Uiso 0.25 1 d . . P E 2
H85A H 0.5612 0.9590 0.4653 0.074 Uiso 0.25 1 calc R . P E 2
H85B H 0.5671 0.8812 0.5201 0.074 Uiso 0.25 1 calc R . P E 2
C86 C 0.722(3) 0.920(2) 0.510(2) 0.061(9) Uiso 0.25 1 d . . P E 2
H86A H 0.7623 0.8667 0.5015 0.073 Uiso 0.25 1 calc R . P E 2
H86B H 0.7494 0.9576 0.4735 0.073 Uiso 0.25 1 calc R . P E 2
C87 C 0.721(6) 0.934(4) 0.572(4) 0.13(2) Uiso 0.25 1 d . . P E 2
H87A H 0.7721 0.9662 0.5721 0.151 Uiso 0.25 1 calc R . P E 2
H87B H 0.7472 0.8844 0.6022 0.151 Uiso 0.25 1 calc R . P E 2
C88 C 0.5856(10) 0.9844(7) 0.6151(7) 0.077(3) Uiso 1 1 d . . . . .
H88A H 0.5865 1.0057 0.6604 0.092 Uiso 0.75 1 calc R . P E 1
H88B H 0.5100 0.9892 0.6083 0.092 Uiso 0.75 1 calc R . P E 1
H88C H 0.5635 0.9575 0.6621 0.092 Uiso 0.25 1 calc R . P E 2
H88D H 0.5796 1.0395 0.6194 0.092 Uiso 0.25 1 calc R . P E 2
C89 C 0.6376(12) 0.9118(8) 0.6193(7) 0.066(3) Uiso 0.75 1 d . . P E 1
H89A H 0.5917 0.8786 0.6461 0.080 Uiso 0.75 1 calc R . P E 1
H89B H 0.7027 0.9034 0.6437 0.080 Uiso 0.75 1 calc R . P E 1
C90 C 0.6678(13) 0.8939(9) 0.5409(8) 0.070(4) Uiso 0.75 1 d . . P E 1
H90A H 0.7407 0.8594 0.5345 0.084 Uiso 0.75 1 calc R . P E 1
H90B H 0.6163 0.8683 0.5268 0.084 Uiso 0.75 1 calc R . P E 1
C91 C 0.6640(14) 0.9655(9) 0.4993(9) 0.077(4) Uiso 0.75 1 d . . P E 1
H91A H 0.6089 0.9768 0.4657 0.092 Uiso 0.75 1 calc R . P E 1
H91B H 0.7344 0.9667 0.4715 0.092 Uiso 0.75 1 calc R . P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N1 2.384(4) . ?
Tb1 N3 2.373(4) . ?
Tb1 C15 2.695(5) . ?
Tb1 C16 2.720(5) . ?
Tb1 C17 2.705(5) . ?
Tb1 C18 2.665(5) . ?
Tb1 C19 2.693(5) . ?
Tb1 C25 2.711(5) . ?
Tb1 C26 2.677(5) . ?
Tb1 C27 2.668(5) . ?
Tb1 C28 2.702(5) . ?
Tb1 C29 2.715(5) . ?
Tb2 N2 2.393(4) . ?
Tb2 N4 2.382(4) . ?
Tb2 C35 2.688(5) . ?
Tb2 C36 2.724(5) . ?
Tb2 C37 2.706(5) . ?
Tb2 C38 2.676(5) . ?
Tb2 C39 2.667(5) . ?
Tb2 C45 2.655(5) . ?
Tb2 C46 2.720(5) . ?
Tb2 C47 2.721(6) . ?
Tb2 C48 2.727(5) . ?
Tb2 C49 2.672(5) . ?
N1 C1 1.382(6) . ?
N1 C2 1.396(6) . ?
N2 C1 1.379(6) . ?
N2 C7 1.382(6) . ?
N3 C8 1.376(6) . ?
N3 C10 1.388(6) . ?
N4 C8 1.370(6) . ?
N4 C9 1.386(6) . ?
C1 C8 1.410(6) . ?
C2 C3 1.391(7) . ?
C2 C7 1.423(7) . ?
C3 C4 1.407(7) . ?
C4 C5 1.379(8) . ?
C5 C6 1.400(8) . ?
C6 C7 1.399(6) . ?
C9 C10 1.416(7) . ?
C9 C14 1.408(6) . ?
C10 C11 1.386(7) . ?
C11 C12 1.402(7) . ?
C12 C13 1.388(8) . ?
C13 C14 1.392(7) . ?
C15 C16 1.422(7) . ?
C15 C19 1.421(7) . ?
C15 C20 1.503(7) . ?
C16 C17 1.419(7) . ?
C16 C21 1.498(7) . ?
C17 C18 1.424(7) . ?
C17 C22 1.503(7) . ?
C18 C19 1.430(7) . ?
C18 C23 1.503(7) . ?
C19 C24 1.496(7) . ?
C25 C26 1.421(7) . ?
C25 C29 1.420(7) . ?
C25 C30 1.507(7) . ?
C26 C27 1.411(7) . ?
C26 C31 1.505(7) . ?
C27 C28 1.415(7) . ?
C27 C32 1.511(7) . ?
C28 C29 1.424(7) . ?
C28 C33 1.507(7) . ?
C29 C34 1.505(7) . ?
C35 C36 1.417(7) . ?
C35 C39 1.423(7) . ?
C35 C40 1.505(7) . ?
C36 C37 1.416(7) . ?
C36 C41 1.511(7) . ?
C37 C38 1.414(7) . ?
C37 C42 1.509(8) . ?
C38 C39 1.414(7) . ?
C38 C43 1.503(7) . ?
C39 C44 1.504(7) . ?
C45 C46 1.425(7) . ?
C45 C49 1.432(7) . ?
C45 C50 1.505(7) . ?
C46 C47 1.412(8) . ?
C46 C51 1.506(7) . ?
C47 C48 1.415(7) . ?
C47 C52 1.507(8) . ?
C48 C49 1.419(7) . ?
C48 C53 1.511(7) . ?
C49 C54 1.500(7) . ?
K1 O1 2.809(4) . ?
K1 O2 2.834(4) . ?
K1 O3 2.835(4) . ?
K1 O4 2.800(4) . ?
K1 O5 2.825(4) . ?
K1 O6 2.834(4) . ?
K1 N5 3.080(5) . ?
K1 N6 3.058(5) . ?
O1 C58 1.425(7) . ?
O1 C59 1.432(7) . ?
O2 C56 1.425(7) . ?
O2 C57 1.427(7) . ?
O3 C64 1.419(7) . ?
O3 C65 1.430(8) . ?
O4 C62 1.418(8) . ?
O4 C63 1.429(7) . ?
O5 C70 1.433(6) . ?
O5 C71 1.414(7) . ?
O6 C68 1.427(7) . ?
O6 C69 1.428(7) . ?
N5 C60 1.467(7) . ?
N5 C66 1.476(7) . ?
N5 C72 1.472(7) . ?
N6 C55 1.469(8) . ?
N6 C61 1.466(8) . ?
N6 C67 1.474(9) . ?
C55 C56 1.499(10) . ?
C57 C58 1.508(8) . ?
C59 C60 1.504(8) . ?
C61 C62 1.507(9) . ?
C63 C64 1.494(11) . ?
C65 C66 1.505(9) . ?
C67 C68 1.500(10) . ?
C69 C70 1.489(9) . ?
C71 C72 1.513(8) . ?
O7 C73 1.499(17) . ?
O7 C76 1.309(17) . ?
C73 C74 1.456(16) . ?
C74 C75 1.48(3) . ?
C75 C76 1.38(3) . ?
O8 C77 1.54(3) . ?
O8 C80 1.34(2) . ?
O8 C81 1.45(3) . ?
O8 C84 1.43(3) . ?
C77 C78 1.55(3) . ?
C78 C79 1.37(3) . ?
C79 C80 1.46(3) . ?
C81 C82 1.55(4) . ?
C82 C83 1.41(4) . ?
C83 C84 1.25(4) . ?
O9 C88 1.38(2) . ?
O9 C91 1.60(2) . ?
O10 C85 1.36(5) . ?
O10 C88 1.22(3) . ?
C85 C86 1.72(6) . ?
C86 C87 1.25(8) . ?
C87 C88 1.88(7) . ?
C88 C89 1.304(17) . ?
C89 C90 1.54(2) . ?
C90 C91 1.40(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
N1 Tb1 C15 129.00(15) . . ?
N1 Tb1 C16 99.58(15) . . ?
N1 Tb1 C17 80.55(15) . . ?
N1 Tb1 C18 95.26(15) . . ?
N1 Tb1 C19 126.06(15) . . ?
N1 Tb1 C25 112.60(15) . . ?
N1 Tb1 C26 84.51(15) . . ?
N1 Tb1 C27 84.90(15) . . ?
N1 Tb1 C28 113.17(15) . . ?
N1 Tb1 C29 133.16(15) . . ?
N3 Tb1 N1 75.18(14) . . ?
N3 Tb1 C15 98.02(15) . . ?
N3 Tb1 C16 82.60(15) . . ?
N3 Tb1 C17 100.28(15) . . ?
N3 Tb1 C18 130.40(15) . . ?
N3 Tb1 C19 128.42(15) . . ?
N3 Tb1 C25 82.83(15) . . ?
N3 Tb1 C26 86.53(15) . . ?
N3 Tb1 C27 115.99(15) . . ?
N3 Tb1 C28 132.60(15) . . ?
N3 Tb1 C29 109.13(15) . . ?
C15 Tb1 C16 30.44(15) . . ?
C15 Tb1 C17 50.42(15) . . ?
C15 Tb1 C25 116.57(16) . . ?
C15 Tb1 C28 108.02(16) . . ?
C15 Tb1 C29 97.25(16) . . ?
C17 Tb1 C16 30.33(15) . . ?
C17 Tb1 C25 166.80(16) . . ?
C17 Tb1 C29 139.44(15) . . ?
C18 Tb1 C15 50.81(15) . . ?
C18 Tb1 C16 50.53(15) . . ?
C18 Tb1 C17 30.74(15) . . ?
C18 Tb1 C19 30.96(16) . . ?
C18 Tb1 C25 142.30(16) . . ?
C18 Tb1 C26 141.87(15) . . ?
C18 Tb1 C27 111.26(15) . . ?
C18 Tb1 C28 96.26(15) . . ?
C18 Tb1 C29 112.02(16) . . ?
C19 Tb1 C15 30.59(15) . . ?
C19 Tb1 C16 50.39(15) . . ?
C19 Tb1 C17 50.68(16) . . ?
C19 Tb1 C25 117.57(16) . . ?
C19 Tb1 C28 85.96(15) . . ?
C19 Tb1 C29 88.85(16) . . ?
C25 Tb1 C16 139.65(16) . . ?
C25 Tb1 C29 30.34(15) . . ?
C26 Tb1 C15 146.31(15) . . ?
C26 Tb1 C16 166.95(15) . . ?
C26 Tb1 C17 161.34(16) . . ?
C26 Tb1 C19 135.75(16) . . ?
C26 Tb1 C25 30.57(15) . . ?
C26 Tb1 C28 50.48(15) . . ?
C26 Tb1 C29 50.43(15) . . ?
C27 Tb1 C15 138.23(16) . . ?
C27 Tb1 C16 161.36(15) . . ?
C27 Tb1 C17 135.71(15) . . ?
C27 Tb1 C19 112.60(16) . . ?
C27 Tb1 C25 50.40(15) . . ?
C27 Tb1 C26 30.62(15) . . ?
C27 Tb1 C28 30.54(15) . . ?
C27 Tb1 C29 50.41(15) . . ?
C28 Tb1 C16 135.97(15) . . ?
C28 Tb1 C17 126.89(15) . . ?
C28 Tb1 C25 50.26(15) . . ?
C28 Tb1 C29 30.49(15) . . ?
C29 Tb1 C16 127.22(16) . . ?
N2 Tb2 C35 118.83(15) . . ?
N2 Tb2 C36 132.88(14) . . ?
N2 Tb2 C37 108.17(15) . . ?
N2 Tb2 C38 82.85(15) . . ?
N2 Tb2 C39 88.70(15) . . ?
N2 Tb2 C45 132.79(15) . . ?
N2 Tb2 C46 127.56(15) . . ?
N2 Tb2 C47 97.49(15) . . ?
N2 Tb2 C48 83.72(15) . . ?
N2 Tb2 C49 102.73(15) . . ?
N4 Tb2 N2 74.13(14) . . ?
N4 Tb2 C35 85.00(15) . . ?
N4 Tb2 C36 114.19(15) . . ?
N4 Tb2 C37 131.40(15) . . ?
N4 Tb2 C38 108.81(16) . . ?
N4 Tb2 C39 81.68(15) . . ?
N4 Tb2 C45 97.72(15) . . ?
N4 Tb2 C46 127.80(15) . . ?
N4 Tb2 C47 127.53(15) . . ?
N4 Tb2 C48 97.94(15) . . ?
N4 Tb2 C49 80.57(15) . . ?
C35 Tb2 C36 30.34(15) . . ?
C35 Tb2 C37 50.36(15) . . ?
C35 Tb2 C46 110.83(16) . . ?
C35 Tb2 C47 137.99(16) . . ?
C35 Tb2 C48 156.97(16) . . ?
C36 Tb2 C48 135.54(15) . . ?
C37 Tb2 C36 30.23(15) . . ?
C37 Tb2 C46 90.36(16) . . ?
C37 Tb2 C47 100.75(16) . . ?
C37 Tb2 C48 130.64(16) . . ?
C38 Tb2 C35 50.64(15) . . ?
C38 Tb2 C36 50.13(15) . . ?
C38 Tb2 C37 30.45(16) . . ?
C38 Tb2 C46 119.71(16) . . ?
C38 Tb2 C47 121.62(17) . . ?
C38 Tb2 C48 145.31(16) . . ?
C39 Tb2 C35 30.82(16) . . ?
C39 Tb2 C36 50.31(15) . . ?
C39 Tb2 C37 50.47(16) . . ?
C39 Tb2 C38 30.68(16) . . ?
C39 Tb2 C46 135.77(16) . . ?
C39 Tb2 C47 150.74(16) . . ?
C39 Tb2 C48 172.20(16) . . ?
C39 Tb2 C49 155.30(16) . . ?
C45 Tb2 C35 106.23(16) . . ?
C45 Tb2 C36 93.37(16) . . ?
C45 Tb2 C37 111.11(16) . . ?
C45 Tb2 C38 141.08(16) . . ?
C45 Tb2 C39 137.04(16) . . ?
C45 Tb2 C46 30.71(16) . . ?
C45 Tb2 C47 50.48(16) . . ?
C45 Tb2 C48 50.76(16) . . ?
C45 Tb2 C49 31.20(16) . . ?
C46 Tb2 C36 85.65(16) . . ?
C46 Tb2 C47 30.08(16) . . ?
C46 Tb2 C48 49.95(16) . . ?
C47 Tb2 C36 108.85(16) . . ?
C47 Tb2 C48 30.12(16) . . ?
C49 Tb2 C35 129.94(15) . . ?
C49 Tb2 C36 124.23(15) . . ?
C49 Tb2 C37 140.31(16) . . ?
C49 Tb2 C38 170.26(16) . . ?
C49 Tb2 C46 50.57(15) . . ?
C49 Tb2 C47 50.21(16) . . ?
C49 Tb2 C48 30.45(15) . . ?
C1 N1 Tb1 108.9(3) . . ?
C1 N1 C2 103.4(4) . . ?
C2 N1 Tb1 147.1(3) . . ?
C1 N2 Tb2 109.9(3) . . ?
C1 N2 C7 103.9(4) . . ?
C7 N2 Tb2 145.8(3) . . ?
C8 N3 Tb1 109.6(3) . . ?
C8 N3 C10 103.4(4) . . ?
C10 N3 Tb1 145.7(3) . . ?
C8 N4 Tb2 110.4(3) . . ?
C8 N4 C9 103.4(4) . . ?
C9 N4 Tb2 145.6(3) . . ?
N1 C1 C8 122.9(4) . . ?
N2 C1 N1 114.8(4) . . ?
N2 C1 C8 122.3(4) . . ?
N1 C2 C7 108.7(4) . . ?
C3 C2 N1 130.5(4) . . ?
C3 C2 C7 120.7(4) . . ?
C2 C3 C4 117.8(5) . . ?
C5 C4 C3 121.6(5) . . ?
C4 C5 C6 121.3(5) . . ?
C7 C6 C5 118.1(5) . . ?
N2 C7 C2 109.2(4) . . ?
N2 C7 C6 130.3(5) . . ?
C6 C7 C2 120.5(4) . . ?
N3 C8 C1 122.6(4) . . ?
N4 C8 N3 115.2(4) . . ?
N4 C8 C1 122.2(4) . . ?
N4 C9 C10 109.3(4) . . ?
N4 C9 C14 130.5(5) . . ?
C14 C9 C10 120.2(4) . . ?
N3 C10 C9 108.7(4) . . ?
C11 C10 N3 130.2(5) . . ?
C11 C10 C9 121.1(4) . . ?
C10 C11 C12 118.2(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 121.7(5) . . ?
C13 C14 C9 117.9(5) . . ?
C16 C15 Tb1 75.8(3) . . ?
C16 C15 C20 125.3(5) . . ?
C19 C15 Tb1 74.6(3) . . ?
C19 C15 C16 108.3(4) . . ?
C19 C15 C20 125.9(5) . . ?
C20 C15 Tb1 122.1(3) . . ?
C15 C16 Tb1 73.8(3) . . ?
C15 C16 C21 125.3(5) . . ?
C17 C16 Tb1 74.2(3) . . ?
C17 C16 C15 108.1(4) . . ?
C17 C16 C21 126.3(5) . . ?
C21 C16 Tb1 122.5(3) . . ?
C16 C17 Tb1 75.4(3) . . ?
C16 C17 C18 107.9(4) . . ?
C16 C17 C22 126.4(5) . . ?
C18 C17 Tb1 73.1(3) . . ?
C18 C17 C22 125.4(5) . . ?
C22 C17 Tb1 122.2(3) . . ?
C17 C18 Tb1 76.2(3) . . ?
C17 C18 C19 108.1(4) . . ?
C17 C18 C23 125.3(5) . . ?
C19 C18 Tb1 75.6(3) . . ?
C19 C18 C23 126.4(5) . . ?
C23 C18 Tb1 118.3(4) . . ?
C15 C19 Tb1 74.8(3) . . ?
C15 C19 C18 107.5(4) . . ?
C15 C19 C24 125.2(5) . . ?
C18 C19 Tb1 73.4(3) . . ?
C18 C19 C24 126.0(5) . . ?
C24 C19 Tb1 127.7(4) . . ?
C26 C25 Tb1 73.4(3) . . ?
C26 C25 C30 126.2(5) . . ?
C29 C25 Tb1 75.0(3) . . ?
C29 C25 C26 107.9(4) . . ?
C29 C25 C30 125.6(5) . . ?
C30 C25 Tb1 122.8(4) . . ?
C25 C26 Tb1 76.0(3) . . ?
C25 C26 C31 125.7(5) . . ?
C27 C26 Tb1 74.3(3) . . ?
C27 C26 C25 108.0(4) . . ?
C27 C26 C31 126.2(5) . . ?
C31 C26 Tb1 118.6(3) . . ?
C26 C27 Tb1 75.0(3) . . ?
C26 C27 C28 108.5(4) . . ?
C26 C27 C32 125.1(5) . . ?
C28 C27 Tb1 76.1(3) . . ?
C28 C27 C32 126.2(5) . . ?
C32 C27 Tb1 119.3(3) . . ?
C27 C28 Tb1 73.4(3) . . ?
C27 C28 C29 107.7(4) . . ?
C27 C28 C33 124.6(5) . . ?
C29 C28 Tb1 75.2(3) . . ?
C29 C28 C33 126.7(5) . . ?
C33 C28 Tb1 125.8(4) . . ?
C25 C29 Tb1 74.7(3) . . ?
C25 C29 C28 107.9(4) . . ?
C25 C29 C34 124.5(5) . . ?
C28 C29 Tb1 74.3(3) . . ?
C28 C29 C34 126.9(5) . . ?
C34 C29 Tb1 124.3(4) . . ?
C36 C35 Tb2 76.2(3) . . ?
C36 C35 C39 107.6(4) . . ?
C36 C35 C40 124.9(5) . . ?
C39 C35 Tb2 73.8(3) . . ?
C39 C35 C40 127.2(5) . . ?
C40 C35 Tb2 120.7(3) . . ?
C35 C36 Tb2 73.4(3) . . ?
C35 C36 C41 123.7(5) . . ?
C37 C36 Tb2 74.2(3) . . ?
C37 C36 C35 108.2(4) . . ?
C37 C36 C41 126.8(5) . . ?
C41 C36 Tb2 128.6(4) . . ?
C36 C37 Tb2 75.6(3) . . ?
C36 C37 C42 126.2(5) . . ?
C38 C37 Tb2 73.6(3) . . ?
C38 C37 C36 107.9(5) . . ?
C38 C37 C42 125.5(5) . . ?
C42 C37 Tb2 122.7(4) . . ?
C37 C38 Tb2 76.0(3) . . ?
C37 C38 C43 125.7(5) . . ?
C39 C38 Tb2 74.3(3) . . ?
C39 C38 C37 108.3(4) . . ?
C39 C38 C43 125.7(5) . . ?
C43 C38 Tb2 120.9(4) . . ?
C35 C39 Tb2 75.4(3) . . ?
C35 C39 C44 125.9(5) . . ?
C38 C39 Tb2 75.0(3) . . ?
C38 C39 C35 107.9(4) . . ?
C38 C39 C44 126.0(5) . . ?
C44 C39 Tb2 119.4(3) . . ?
C46 C45 Tb2 77.2(3) . . ?
C46 C45 C49 107.5(4) . . ?
C46 C45 C50 126.3(5) . . ?
C49 C45 Tb2 75.1(3) . . ?
C49 C45 C50 126.1(5) . . ?
C50 C45 Tb2 117.9(3) . . ?
C45 C46 Tb2 72.1(3) . . ?
C45 C46 C51 126.2(5) . . ?
C47 C46 Tb2 75.0(3) . . ?
C47 C46 C45 107.8(5) . . ?
C47 C46 C51 125.2(5) . . ?
C51 C46 Tb2 127.0(4) . . ?
C46 C47 Tb2 74.9(3) . . ?
C46 C47 C48 108.9(5) . . ?
C46 C47 C52 125.3(5) . . ?
C48 C47 Tb2 75.2(3) . . ?
C48 C47 C52 125.5(5) . . ?
C52 C47 Tb2 121.7(4) . . ?
C47 C48 Tb2 74.7(3) . . ?
C47 C48 C49 107.7(5) . . ?
C47 C48 C53 125.7(5) . . ?
C49 C48 Tb2 72.6(3) . . ?
C49 C48 C53 126.6(5) . . ?
C53 C48 Tb2 120.9(4) . . ?
C45 C49 Tb2 73.8(3) . . ?
C45 C49 C54 125.5(5) . . ?
C48 C49 Tb2 76.9(3) . . ?
C48 C49 C45 108.1(4) . . ?
C48 C49 C54 126.1(5) . . ?
C54 C49 Tb2 120.6(3) . . ?
O1 K1 O2 60.30(12) . . ?
O1 K1 O3 95.70(13) . . ?
O1 K1 O5 97.60(12) . . ?
O1 K1 O6 135.95(12) . . ?
O1 K1 N5 59.66(12) . . ?
O1 K1 N6 120.20(13) . . ?
O2 K1 O3 132.00(13) . . ?
O2 K1 O6 99.43(12) . . ?
O2 K1 N5 119.82(12) . . ?
O2 K1 N6 60.16(13) . . ?
O3 K1 N5 58.78(12) . . ?
O3 K1 N6 120.18(13) . . ?
O4 K1 O1 123.61(14) . . ?
O4 K1 O2 96.53(13) . . ?
O4 K1 O3 60.91(13) . . ?
O4 K1 O5 133.08(13) . . ?
O4 K1 O6 95.54(14) . . ?
O4 K1 N5 119.47(13) . . ?
O4 K1 N6 59.43(14) . . ?
O5 K1 O2 125.25(12) . . ?
O5 K1 O3 96.85(12) . . ?
O5 K1 O6 60.64(12) . . ?
O5 K1 N5 60.50(12) . . ?
O5 K1 N6 120.66(14) . . ?
O6 K1 O3 122.92(13) . . ?
O6 K1 N5 120.67(13) . . ?
O6 K1 N6 60.41(14) . . ?
N6 K1 N5 178.73(15) . . ?
C58 O1 K1 116.0(3) . . ?
C58 O1 C59 111.6(4) . . ?
C59 O1 K1 117.0(3) . . ?
C56 O2 K1 116.0(3) . . ?
C56 O2 C57 111.2(5) . . ?
C57 O2 K1 113.6(3) . . ?
C64 O3 K1 113.3(4) . . ?
C64 O3 C65 111.8(5) . . ?
C65 O3 K1 118.2(3) . . ?
C62 O4 K1 118.0(4) . . ?
C62 O4 C63 111.1(5) . . ?
C63 O4 K1 113.2(3) . . ?
C70 O5 K1 113.0(3) . . ?
C71 O5 K1 114.4(3) . . ?
C71 O5 C70 110.9(4) . . ?
C68 O6 K1 113.7(4) . . ?
C68 O6 C69 111.2(5) . . ?
C69 O6 K1 113.6(3) . . ?
C60 N5 K1 109.2(3) . . ?
C60 N5 C66 110.5(5) . . ?
C60 N5 C72 110.1(4) . . ?
C66 N5 K1 110.0(3) . . ?
C72 N5 K1 107.1(3) . . ?
C72 N5 C66 109.8(4) . . ?
C55 N6 K1 108.2(3) . . ?
C55 N6 C67 110.4(5) . . ?
C61 N6 K1 109.3(4) . . ?
C61 N6 C55 110.1(5) . . ?
C61 N6 C67 110.5(5) . . ?
C67 N6 K1 108.3(3) . . ?
N6 C55 C56 114.2(5) . . ?
O2 C56 C55 108.8(5) . . ?
O2 C57 C58 109.2(5) . . ?
O1 C58 C57 109.1(5) . . ?
O1 C59 C60 109.2(5) . . ?
N5 C60 C59 114.0(5) . . ?
N6 C61 C62 113.2(5) . . ?
O4 C62 C61 108.3(5) . . ?
O4 C63 C64 109.5(5) . . ?
O3 C64 C63 109.0(5) . . ?
O3 C65 C66 108.0(5) . . ?
N5 C66 C65 112.9(5) . . ?
N6 C67 C68 113.8(5) . . ?
O6 C68 C67 108.9(5) . . ?
O6 C69 C70 108.7(5) . . ?
O5 C70 C69 109.6(5) . . ?
O5 C71 C72 109.0(4) . . ?
N5 C72 C71 113.5(4) . . ?
C76 O7 C73 108.8(13) . . ?
C74 C73 O7 104.7(12) . . ?
C73 C74 C75 101.3(14) . . ?
C76 C75 C74 111.1(11) . . ?
O7 C76 C75 108.8(13) . . ?
C80 O8 C77 106.0(17) . . ?
C84 O8 C81 104.2(18) . . ?
O8 C77 C78 99.7(19) . . ?
C79 C78 C77 105.8(19) . . ?
C78 C79 C80 106.5(19) . . ?
O8 C80 C79 112.0(18) . . ?
O8 C81 C82 102(2) . . ?
C83 C82 C81 101(3) . . ?
C84 C83 C82 109(3) . . ?
C83 C84 O8 112(3) . . ?
C88 O9 C91 101.3(15) . . ?
C88 O10 C85 126(3) . . ?
O10 C85 C86 105(3) . . ?
C87 C86 C85 98(5) . . ?
C86 C87 C88 114(5) . . ?
O10 C88 C87 93(3) . . ?
C89 C88 O9 109.6(14) . . ?
C88 C89 C90 105.0(12) . . ?
C91 C90 C89 105.8(13) . . ?
C90 C91 O9 103.3(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 102.5 22.8 ?
2 0.028 0.344 0.198 27.9 2.7 ?
3 -0.028 0.656 0.802 27.9 2.8 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
