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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czw_349
_database_code_depnum_ccdc_archive 'CCDC 2208475'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H62 Gd4 N8 O22, 2(C6 H16 N), 2(C H4 O)'
_chemical_formula_sum            'C98 H102 Gd4 N10 O24'
_chemical_formula_weight         2432.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         GdCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   41.4910(8)
_cell_length_b                   41.4910(8)
_cell_length_c                   16.4542(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24531.0(10)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.4390
_cell_measurement_theta_min      3.6530
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    16.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36627
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  23.00   1.00    1.50    --  -48.20  33.00   6.00   59
  2  ω    -73.00 -17.00   1.00    4.00    --  -86.25  90.00 153.00   56
  3  ω    -66.00 -15.00   1.00    4.00    --  -86.25 117.00  78.00   51
  4  ω   -158.00 -78.00   1.00    4.00    --  -86.25 -33.00-151.00   80
  5  ω     36.00  55.00   1.00    4.00    --  106.49 -57.00 120.00   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345778000
_diffrn_orient_matrix_UB_12      0.0387510000
_diffrn_orient_matrix_UB_13      0.0117983000
_diffrn_orient_matrix_UB_21      0.0245970000
_diffrn_orient_matrix_UB_22      -0.0140806000
_diffrn_orient_matrix_UB_23      -0.0378373000
_diffrn_orient_matrix_UB_31      -0.0061281000
_diffrn_orient_matrix_UB_32      0.0117551000
_diffrn_orient_matrix_UB_33      -0.0848035000
_diffrn_oxdiff_digest_frames     
;
01a166d9ec19645bd17b18f3a1459b0023000279411
;
_diffrn_oxdiff_digest_hkl        
;
01a0854e495184fec0fb929c4e62e6286f638c
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7399
_reflns_number_total             9676
_reflns_odcompleteness_completeness 88.28
_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.
 
 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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         1.383
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      0.908
_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)+(0.1238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C49-O12
 1.45 with sigma of 0.01
 C47-C46
 1.55 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C49 \\sim O12: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
N5 \\sim C42 \\sim C44 \\sim C46 \\sim C45 \\sim C48 \\sim C47: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
3.a Riding coordinates:
 O6(H6A,H6B), O12(H12), C47(H47A,H47B,H47C)
3.b Ternary CH refined with riding coordinates:
 N5(H5)
3.c Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10A), C11(H11A), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C28(H28), C29(H29), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43)
3.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C)
3.f Idealised tetrahedral OH refined as rotating group:
 O10(H10), O11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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
Gd2 Gd 0.75748(2) 0.58723(2) 0.42070(2) 0.04219(13) Uani 1 1 d . . . . .
Gd1 Gd 0.78782(2) 0.64696(2) 0.22786(2) 0.04297(13) Uani 1 1 d . . . . .
O1 O 0.73451(11) 0.59949(11) 0.3000(2) 0.0444(9) Uani 1 1 d . . . . .
O2 O 0.85306(11) 0.67721(11) 0.2352(2) 0.0473(9) Uani 1 1 d . . . . .
O3 O 0.80975(10) 0.63342(11) 0.3537(2) 0.0442(9) Uani 1 1 d . . . . .
O4 O 0.73323(11) 0.63301(11) 0.1621(2) 0.0483(10) Uani 1 1 d . . . . .
O5 O 0.75384(12) 0.63674(12) 0.4701(2) 0.0500(10) Uani 1 1 d . . . . .
O6 O 0.78675(13) 0.58920(12) 0.1963(3) 0.0542(10) Uani 1 1 d . . . . .
H6A H 0.7841 0.5753 0.2425 0.081 Uiso 1 1 d R . . . .
H6B H 0.8094 0.5934 0.1762 0.081 Uiso 1 1 d R . . . .
O7 O 0.81123(13) 0.71504(13) 0.2067(3) 0.0609(12) Uani 1 1 d . . . . .
O8 O 0.78823(13) 0.69177(12) 0.3267(3) 0.0537(10) Uani 1 1 d . . . . .
O9 O 0.76345(14) 0.54766(12) 0.3278(3) 0.0575(11) Uani 1 1 d . . . . .
N1 N 0.71655(14) 0.56700(14) 0.5474(3) 0.0481(12) Uani 1 1 d . . . . .
O10 O 0.78206(15) 0.71031(13) 0.4839(3) 0.0662(13) Uani 1 1 d . . . . .
H10 H 0.7789 0.6973 0.4424 0.099 Uiso 1 1 calc GR . . . .
N2 N 0.69153(14) 0.53446(14) 0.4059(3) 0.0476(12) Uani 1 1 d . . . . .
N3 N 0.80996(15) 0.61266(16) 0.5223(3) 0.0518(12) Uani 1 1 d . . . . .
O11 O 0.72671(19) 0.50794(16) 0.1915(3) 0.0806(15) Uani 1 1 d . . . . .
H11 H 0.7401 0.5310 0.1981 0.121 Uiso 1 1 calc GR . . . .
C1 C 0.70454(18) 0.59943(17) 0.1790(4) 0.0488(14) Uani 1 1 d . . . . .
N4 N 0.76883(15) 0.53962(16) 0.4982(3) 0.0541(13) Uani 1 1 d . . . . .
C2 C 0.70450(16) 0.58123(16) 0.2519(4) 0.0449(13) Uani 1 1 d . . . . .
C3 C 0.69317(16) 0.52763(18) 0.5496(4) 0.0473(14) Uani 1 1 d . . . . .
C4 C 0.86489(17) 0.68657(17) 0.3124(4) 0.0470(14) Uani 1 1 d . . . . .
C5 C 0.68037(17) 0.51048(18) 0.4736(4) 0.0509(15) Uani 1 1 d . . . . .
C6 C 0.75141(17) 0.64895(18) 0.5410(4) 0.0480(14) Uani 1 1 d . . . . .
C7 C 0.7287(2) 0.4903(2) 0.2577(5) 0.0622(18) Uani 1 1 d . . . . .
C8 C 0.8084(2) 0.7198(2) 0.2832(5) 0.0580(17) Uani 1 1 d . . . . .
C9 C 0.67384(19) 0.54616(18) 0.2711(4) 0.0548(16) Uani 1 1 d . . . . .
C10 C 0.6586(2) 0.4719(2) 0.4696(4) 0.0603(17) Uani 1 1 d . . . . .
H10A H 0.6494 0.4600 0.4187 0.072 Uiso 1 1 calc R . . . .
C11 C 0.89751(19) 0.71937(19) 0.3314(4) 0.0589(17) Uani 1 1 d . . . . .
H11A H 0.9116 0.7361 0.2890 0.071 Uiso 1 1 calc R . . . .
C12 C 0.84245(17) 0.66230(17) 0.3746(4) 0.0460(14) Uani 1 1 d . . . . .
C13 C 0.66882(19) 0.52516(18) 0.3447(4) 0.0566(16) Uani 1 1 d . . . . .
H13 H 0.6464 0.5019 0.3488 0.068 Uiso 1 1 calc R . . . .
N5 N 0.7233(2) 0.6821(2) 0.0617(5) 0.0897(15) Uani 1 1 d . U . . .
H5 H 0.7262 0.6629 0.0923 0.108 Uiso 1 1 calc R . . . .
C14 C 0.80193(19) 0.5899(2) 0.5927(4) 0.0594(17) Uani 1 1 d . . . . .
C15 C 0.6852(2) 0.5067(2) 0.6205(4) 0.0606(17) Uani 1 1 d . . . . .
H15 H 0.6944 0.5185 0.6715 0.073 Uiso 1 1 calc R . . . .
C16 C 0.6748(2) 0.58113(19) 0.1257(5) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.6752 0.5926 0.0755 0.081 Uiso 1 1 calc R . . . .
C17 C 0.71514(18) 0.58655(19) 0.6060(4) 0.0509(15) Uani 1 1 d . . . . .
H17 H 0.7002 0.5734 0.6514 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6635(2) 0.4681(2) 0.6151(5) 0.0662(19) Uani 1 1 d . . . . .
H18 H 0.6576 0.4533 0.6629 0.079 Uiso 1 1 calc R . . . .
C19 C 0.84019(19) 0.6442(2) 0.5219(4) 0.0580(17) Uani 1 1 d . . . . .
H19 H 0.8536 0.6516 0.5717 0.070 Uiso 1 1 calc R . . . .
C20 C 0.74731(19) 0.51066(19) 0.3284(4) 0.0567(17) Uani 1 1 d . . . . .
C21 C 0.7125(2) 0.4521(2) 0.2571(6) 0.074(2) Uani 1 1 d . . . . .
H21 H 0.6994 0.4388 0.2099 0.089 Uiso 1 1 calc R . . . .
C22 C 0.6504(2) 0.4510(2) 0.5395(5) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.6356 0.4247 0.5364 0.089 Uiso 1 1 calc R . . . .
C23 C 0.85628(19) 0.66964(19) 0.4542(4) 0.0544(16) Uani 1 1 d . . . . .
C24 C 0.6436(2) 0.5291(2) 0.2153(5) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.6227 0.5056 0.2280 0.093 Uiso 1 1 calc R . . . .
C25 C 0.78116(19) 0.5517(2) 0.5789(4) 0.0600(18) Uani 1 1 d . . . . .
C26 C 0.8119(2) 0.6028(3) 0.6714(4) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.8249 0.6288 0.6816 0.088 Uiso 1 1 calc R . . . .
C27 C 0.76565(19) 0.68752(19) 0.5495(4) 0.0549(16) Uani 1 1 d . . . . .
C28 C 0.9097(2) 0.7280(2) 0.4105(4) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.9316 0.7508 0.4229 0.082 Uiso 1 1 calc R . . . .
C29 C 0.7624(2) 0.5073(2) 0.4734(5) 0.0639(19) Uani 1 1 d . . . . .
H29 H 0.7683 0.4934 0.5104 0.077 Uiso 1 1 calc R . . . .
C30 C 0.7477(2) 0.49034(19) 0.3974(5) 0.0607(18) Uani 1 1 d . . . . .
C31 C 0.73408(19) 0.6264(2) 0.6094(4) 0.0544(16) Uani 1 1 d . . . . .
C32 C 0.8896(2) 0.7034(2) 0.4714(5) 0.073(2) Uani 1 1 d . . . . .
H32 H 0.8982 0.7090 0.5259 0.087 Uiso 1 1 calc R . . . .
C33 C 0.7315(2) 0.6428(2) 0.6839(4) 0.0614(18) Uani 1 1 d . . . . .
H33 H 0.7190 0.6274 0.7294 0.074 Uiso 1 1 calc R . . . .
C34 C 0.7712(2) 0.5265(3) 0.6440(4) 0.070(2) Uani 1 1 d . . . . .
H34 H 0.7567 0.5005 0.6351 0.084 Uiso 1 1 calc R . . . .
C35 C 0.7470(2) 0.6802(2) 0.6893(4) 0.068(2) Uani 1 1 d . . . . .
H35 H 0.7464 0.6912 0.7396 0.082 Uiso 1 1 calc R . . . .
C36 C 0.7638(2) 0.7029(2) 0.6211(4) 0.0662(19) Uani 1 1 d . . . . .
H36 H 0.7740 0.7291 0.6250 0.079 Uiso 1 1 calc R . . . .
C37 C 0.8284(3) 0.7578(2) 0.3165(5) 0.080(2) Uani 1 1 d . . . . .
H37A H 0.8470 0.7597 0.3560 0.120 Uiso 1 1 calc GR . . . .
H37B H 0.8107 0.7634 0.3434 0.120 Uiso 1 1 calc GR . . . .
H37C H 0.8409 0.7756 0.2723 0.120 Uiso 1 1 calc GR . . . .
C38 C 0.6441(3) 0.5459(2) 0.1446(5) 0.086(3) Uani 1 1 d . . . . .
H38 H 0.6239 0.5341 0.1077 0.103 Uiso 1 1 calc R . . . .
C39 C 0.7324(3) 0.4517(2) 0.3916(6) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.7344 0.4384 0.4365 0.093 Uiso 1 1 calc R . . . .
C40 C 0.7146(3) 0.4326(2) 0.3217(6) 0.084(2) Uani 1 1 d . . . . .
H40 H 0.7039 0.4063 0.3187 0.100 Uiso 1 1 calc R . . . .
C41 C 0.7829(3) 0.5405(3) 0.7214(5) 0.085(3) Uani 1 1 d . . . . .
H41 H 0.7768 0.5237 0.7656 0.102 Uiso 1 1 calc R . . . .
C42 C 0.6845(3) 0.6735(3) 0.0723(7) 0.0933(19) Uani 1 1 d . U . . .
H42A H 0.6791 0.6719 0.1313 0.112 Uiso 1 1 calc R . . . .
H42B H 0.6679 0.6486 0.0487 0.112 Uiso 1 1 calc R . . . .
C43 C 0.8031(2) 0.5780(3) 0.7360(5) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.8111 0.5871 0.7895 0.098 Uiso 1 1 calc R . . . .
C44 C 0.7323(3) 0.6793(3) -0.0306(7) 0.101(2) Uani 1 1 d . U . . .
H44A H 0.7369 0.7024 -0.0584 0.121 Uiso 1 1 calc R . . . .
H44B H 0.7557 0.6785 -0.0331 0.121 Uiso 1 1 calc R . . . .
O12 O 0.7740(4) 0.7743(4) 0.4631(7) 0.180(5) Uani 1 1 d D U . . .
H12 H 0.7733 0.7537 0.4655 0.271 Uiso 1 1 d R . . . .
C45 C 0.6748(3) 0.7010(3) 0.0347(7) 0.100(2) Uani 1 1 d . U . . .
H45A H 0.6778 0.7012 -0.0244 0.149 Uiso 1 1 calc GR . . . .
H45B H 0.6914 0.7259 0.0565 0.149 Uiso 1 1 calc GR . . . .
H45C H 0.6489 0.6935 0.0477 0.149 Uiso 1 1 calc GR . . . .
C46 C 0.7513(3) 0.7182(3) 0.0922(6) 0.102(2) Uani 1 1 d D U . . .
H46A H 0.7517 0.7384 0.0596 0.123 Uiso 1 1 calc R . . . .
H46B H 0.7763 0.7207 0.0906 0.123 Uiso 1 1 calc R . . . .
C47 C 0.7396(3) 0.7195(3) 0.1805(6) 0.116(3) Uani 1 1 d D U . . .
H47A H 0.7299 0.7367 0.1840 0.174 Uiso 1 1 d R . . . .
H47B H 0.7609 0.7279 0.2170 0.174 Uiso 1 1 d R . . . .
H47C H 0.7200 0.6945 0.1965 0.174 Uiso 1 1 d R . . . .
C48 C 0.7044(4) 0.6482(4) -0.0755(8) 0.125(3) Uani 1 1 d . U . . .
H48A H 0.7141 0.6477 -0.1296 0.187 Uiso 1 1 calc GR . . . .
H48B H 0.6822 0.6506 -0.0810 0.187 Uiso 1 1 calc GR . . . .
H48C H 0.6980 0.6251 -0.0467 0.187 Uiso 1 1 calc GR . . . .
C49 C 0.8074(5) 0.8032(5) 0.5035(11) 0.196(6) Uani 1 1 d D U . . .
H49A H 0.8293 0.8092 0.4704 0.294 Uiso 1 1 calc GR . . . .
H49B H 0.8099 0.7943 0.5569 0.294 Uiso 1 1 calc GR . . . .
H49C H 0.8053 0.8256 0.5101 0.294 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 Gd1 3.8309(5) . ?
Gd2 O1 2.365(4) . ?
Gd2 O3 2.331(4) . ?
Gd2 O5 2.284(4) . ?
Gd2 O9 2.345(4) . ?
Gd2 N1 2.552(5) . ?
Gd2 N2 2.520(5) . ?
Gd2 N3 2.520(5) . ?
Gd2 N4 2.584(5) . ?
Gd1 Gd1 3.8495(7) 13_665 ?
Gd1 O1 2.413(4) . ?
Gd1 O2 2.349(4) . ?
Gd1 O2 2.331(4) 13_665 ?
Gd1 O3 2.437(4) . ?
Gd1 O4 2.308(4) . ?
Gd1 O6 2.431(4) . ?
Gd1 O7 2.510(4) . ?
Gd1 O8 2.463(4) . ?
Gd1 C8 2.848(7) . ?
O1 C2 1.345(7) . ?
O2 Gd1 2.331(4) 13_665 ?
O2 C4 1.348(7) . ?
O3 C12 1.331(7) . ?
O4 C1 1.333(7) . ?
O5 C6 1.294(7) . ?
O6 H6A 0.9282 . ?
O6 H6B 0.9285 . ?
O7 C8 1.289(8) . ?
O8 C8 1.260(8) . ?
O9 C20 1.333(8) . ?
N1 C3 1.423(8) . ?
N1 C17 1.279(8) . ?
O10 H10 0.8400 . ?
O10 C27 1.370(8) . ?
N2 C5 1.408(8) . ?
N2 C13 1.299(8) . ?
N3 C14 1.426(9) . ?
N3 C19 1.281(9) . ?
O11 H11 0.8400 . ?
O11 C7 1.337(9) . ?
C1 C2 1.418(9) . ?
C1 C16 1.389(9) . ?
N4 C25 1.422(9) . ?
N4 C29 1.297(9) . ?
C2 C9 1.409(9) . ?
C3 C5 1.406(9) . ?
C3 C15 1.391(9) . ?
C4 C11 1.393(9) . ?
C4 C12 1.411(9) . ?
C5 C10 1.391(9) . ?
C6 C27 1.409(9) . ?
C6 C31 1.410(10) . ?
C7 C20 1.418(11) . ?
C7 C21 1.378(11) . ?
C8 C37 1.472(10) . ?
C9 C13 1.444(9) . ?
C9 C24 1.426(9) . ?
C10 H10A 0.9500 . ?
C10 C22 1.377(10) . ?
C11 H11A 0.9500 . ?
C11 C28 1.377(9) . ?
C12 C23 1.401(9) . ?
C13 H13 0.9500 . ?
N5 H5 1.0000 . ?
N5 C42 1.476(12) . ?
N5 C44 1.582(13) . ?
N5 C46 1.449(13) . ?
C14 C25 1.394(11) . ?
C14 C26 1.382(10) . ?
C15 H15 0.9500 . ?
C15 C18 1.393(11) . ?
C16 H16 0.9500 . ?
C16 C38 1.412(11) . ?
C17 H17 0.9500 . ?
C17 C31 1.433(10) . ?
C18 H18 0.9500 . ?
C18 C22 1.401(11) . ?
C19 H19 0.9500 . ?
C19 C23 1.448(10) . ?
C20 C30 1.419(10) . ?
C21 H21 0.9500 . ?
C21 C40 1.365(12) . ?
C22 H22 0.9500 . ?
C23 C32 1.420(10) . ?
C24 H24 0.9500 . ?
C24 C38 1.350(11) . ?
C25 C34 1.405(10) . ?
C26 H26 0.9500 . ?
C26 C43 1.393(12) . ?
C27 C36 1.360(9) . ?
C28 H28 0.9500 . ?
C28 C32 1.376(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(11) . ?
C30 C39 1.403(11) . ?
C31 C33 1.432(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.357(11) . ?
C34 H34 0.9500 . ?
C34 C41 1.383(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(11) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.383(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.369(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C45 1.519(13) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C48 1.433(16) . ?
O12 H12 0.8402 . ?
O12 C49 1.462(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.541(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9798 . ?
C47 H47C 0.9798 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd2 Gd1 37.14(10) . . ?
O1 Gd2 N1 118.90(15) . . ?
O1 Gd2 N2 74.12(15) . . ?
O1 Gd2 N3 145.43(16) . . ?
O1 Gd2 N4 145.64(16) . . ?
O3 Gd2 Gd1 37.50(10) . . ?
O3 Gd2 O1 74.65(13) . . ?
O3 Gd2 O9 83.51(15) . . ?
O3 Gd2 N1 148.15(15) . . ?
O3 Gd2 N2 145.91(15) . . ?
O3 Gd2 N3 73.49(15) . . ?
O3 Gd2 N4 114.32(15) . . ?
O5 Gd2 Gd1 82.02(10) . . ?
O5 Gd2 O1 83.72(14) . . ?
O5 Gd2 O3 83.21(14) . . ?
O5 Gd2 O9 159.99(15) . . ?
O5 Gd2 N1 70.86(16) . . ?
O5 Gd2 N2 106.52(16) . . ?
O5 Gd2 N3 79.58(17) . . ?
O5 Gd2 N4 129.13(17) . . ?
O9 Gd2 Gd1 78.33(11) . . ?
O9 Gd2 O1 78.37(15) . . ?
O9 Gd2 N1 126.03(16) . . ?
O9 Gd2 N2 77.15(17) . . ?
O9 Gd2 N3 110.71(18) . . ?
O9 Gd2 N4 70.30(17) . . ?
N1 Gd2 Gd1 147.03(11) . . ?
N1 Gd2 N4 72.01(16) . . ?
N2 Gd2 Gd1 110.17(12) . . ?
N2 Gd2 N1 62.49(16) . . ?
N2 Gd2 N3 139.77(17) . . ?
N2 Gd2 N4 85.25(17) . . ?
N3 Gd2 Gd1 110.05(12) . . ?
N3 Gd2 N1 83.65(16) . . ?
N3 Gd2 N4 62.83(18) . . ?
N4 Gd2 Gd1 140.95(12) . . ?
Gd2 Gd1 Gd1 130.037(14) . 13_665 ?
O1 Gd1 Gd2 36.28(9) . . ?
O1 Gd1 Gd1 155.25(10) . 13_665 ?
O1 Gd1 O3 71.90(13) . . ?
O1 Gd1 O6 75.10(14) . . ?
O1 Gd1 O7 131.91(14) . . ?
O1 Gd1 O8 87.08(14) . . ?
O1 Gd1 C8 112.00(18) . . ?
O2 Gd1 Gd2 102.79(10) . . ?
O2 Gd1 Gd2 147.05(11) 13_665 . ?
O2 Gd1 Gd1 34.84(9) 13_665 13_665 ?
O2 Gd1 Gd1 34.52(9) . 13_665 ?
O2 Gd1 O1 138.74(13) . . ?
O2 Gd1 O1 137.90(13) 13_665 . ?
O2 Gd1 O2 69.36(16) 13_665 . ?
O2 Gd1 O3 67.45(13) . . ?
O2 Gd1 O3 128.41(13) 13_665 . ?
O2 Gd1 O6 89.18(15) . . ?
O2 Gd1 O6 75.28(15) 13_665 . ?
O2 Gd1 O7 78.55(16) 13_665 . ?
O2 Gd1 O7 73.24(15) . . ?
O2 Gd1 O8 130.64(15) 13_665 . ?
O2 Gd1 O8 89.52(15) . . ?
O2 Gd1 C8 104.48(19) 13_665 . ?
O2 Gd1 C8 76.31(18) . . ?
O3 Gd1 Gd2 35.62(9) . . ?
O3 Gd1 Gd1 98.17(9) . 13_665 ?
O3 Gd1 O7 113.47(15) . . ?
O3 Gd1 O8 75.57(14) . . ?
O3 Gd1 C8 91.42(18) . . ?
O4 Gd1 Gd2 105.21(10) . . ?
O4 Gd1 Gd1 119.53(10) . 13_665 ?
O4 Gd1 O1 69.02(14) . . ?
O4 Gd1 O2 85.68(14) . 13_665 ?
O4 Gd1 O2 151.91(14) . . ?
O4 Gd1 O3 140.64(14) . . ?
O4 Gd1 O6 96.94(15) . . ?
O4 Gd1 O7 89.77(15) . . ?
O4 Gd1 O8 97.71(15) . . ?
O4 Gd1 C8 98.70(17) . . ?
O6 Gd1 Gd2 72.61(10) . . ?
O6 Gd1 Gd1 80.64(10) . 13_665 ?
O6 Gd1 O3 77.25(14) . . ?
O6 Gd1 O7 152.35(15) . . ?
O6 Gd1 O8 151.04(14) . . ?
O6 Gd1 C8 164.29(18) . . ?
O7 Gd1 Gd2 131.32(12) . . ?
O7 Gd1 Gd1 72.77(11) . 13_665 ?
O7 Gd1 C8 26.91(18) . . ?
O8 Gd1 Gd2 79.50(10) . . ?
O8 Gd1 Gd1 112.92(11) . 13_665 ?
O8 Gd1 O7 52.38(16) . . ?
O8 Gd1 C8 26.20(17) . . ?
C8 Gd1 Gd2 104.41(16) . . ?
C8 Gd1 Gd1 90.40(15) . 13_665 ?
Gd2 O1 Gd1 106.57(15) . . ?
C2 O1 Gd2 137.1(4) . . ?
C2 O1 Gd1 112.5(3) . . ?
Gd1 O2 Gd1 110.65(15) 13_665 . ?
C4 O2 Gd1 111.0(3) . . ?
C4 O2 Gd1 138.1(4) . 13_665 ?
Gd2 O3 Gd1 106.88(15) . . ?
C12 O3 Gd2 136.7(4) . . ?
C12 O3 Gd1 110.1(3) . . ?
C1 O4 Gd1 114.6(3) . . ?
C6 O5 Gd2 136.5(4) . . ?
Gd1 O6 H6A 112.1 . . ?
Gd1 O6 H6B 112.0 . . ?
H6A O6 H6B 101.8 . . ?
C8 O7 Gd1 91.3(4) . . ?
C8 O8 Gd1 94.2(4) . . ?
C20 O9 Gd2 129.3(4) . . ?
C3 N1 Gd2 110.9(4) . . ?
C17 N1 Gd2 129.8(4) . . ?
C17 N1 C3 119.2(5) . . ?
C27 O10 H10 109.5 . . ?
C5 N2 Gd2 111.6(4) . . ?
C13 N2 Gd2 130.1(4) . . ?
C13 N2 C5 118.0(5) . . ?
C14 N3 Gd2 113.3(4) . . ?
C19 N3 Gd2 128.6(4) . . ?
C19 N3 C14 117.7(6) . . ?
C7 O11 H11 109.5 . . ?
O4 C1 C2 119.7(5) . . ?
O4 C1 C16 121.7(6) . . ?
C16 C1 C2 118.6(6) . . ?
C25 N4 Gd2 111.3(4) . . ?
C29 N4 Gd2 127.9(5) . . ?
C29 N4 C25 120.6(6) . . ?
O1 C2 C1 116.4(5) . . ?
O1 C2 C9 123.6(5) . . ?
C1 C2 C9 120.0(5) . . ?
C5 C3 N1 115.3(5) . . ?
C15 C3 N1 123.4(6) . . ?
C15 C3 C5 121.2(6) . . ?
O2 C4 C11 121.9(6) . . ?
O2 C4 C12 117.6(5) . . ?
C11 C4 C12 120.4(6) . . ?
N2 C5 C3 116.0(6) . . ?
C10 C5 N2 124.8(6) . . ?
C10 C5 C3 119.2(6) . . ?
O5 C6 C27 117.6(6) . . ?
O5 C6 C31 124.9(6) . . ?
C31 C6 C27 117.4(6) . . ?
O11 C7 C20 120.4(6) . . ?
O11 C7 C21 119.8(7) . . ?
C21 C7 C20 119.9(8) . . ?
O7 C8 Gd1 61.8(3) . . ?
O7 C8 C37 118.8(7) . . ?
O8 C8 Gd1 59.6(3) . . ?
O8 C8 O7 118.9(6) . . ?
O8 C8 C37 122.4(7) . . ?
C37 C8 Gd1 164.7(6) . . ?
C2 C9 C13 126.5(6) . . ?
C2 C9 C24 118.9(6) . . ?
C13 C9 C24 114.6(6) . . ?
C5 C10 H10A 120.0 . . ?
C5 C10 C22 120.0(7) . . ?
C22 C10 H10A 120.0 . . ?
C4 C11 H11A 119.4 . . ?
C28 C11 C4 121.1(7) . . ?
C28 C11 H11A 119.4 . . ?
O3 C12 C4 117.8(5) . . ?
O3 C12 C23 124.1(6) . . ?
C23 C12 C4 118.1(6) . . ?
N2 C13 C9 127.3(6) . . ?
N2 C13 H13 116.3 . . ?
C9 C13 H13 116.3 . . ?
C42 N5 H5 107.3 . . ?
C42 N5 C44 111.3(8) . . ?
C44 N5 H5 107.3 . . ?
C46 N5 H5 107.3 . . ?
C46 N5 C42 115.0(8) . . ?
C46 N5 C44 108.2(8) . . ?
C25 C14 N3 115.4(6) . . ?
C25 C14 C26 119.1(7) . . ?
C26 C14 N3 125.5(7) . . ?
C3 C15 H15 120.7 . . ?
C3 C15 C18 118.7(7) . . ?
C18 C15 H15 120.7 . . ?
C1 C16 H16 119.2 . . ?
C1 C16 C38 121.5(6) . . ?
C38 C16 H16 119.2 . . ?
N1 C17 H17 117.0 . . ?
N1 C17 C31 126.0(6) . . ?
C31 C17 H17 117.0 . . ?
C15 C18 H18 119.9 . . ?
C22 C18 C15 120.2(7) . . ?
C22 C18 H18 119.9 . . ?
N3 C19 H19 116.3 . . ?
N3 C19 C23 127.4(6) . . ?
C23 C19 H19 116.3 . . ?
O9 C20 C7 119.4(6) . . ?
O9 C20 C30 122.8(7) . . ?
C30 C20 C7 117.8(6) . . ?
C7 C21 H21 118.7 . . ?
C40 C21 C7 122.6(8) . . ?
C40 C21 H21 118.7 . . ?
C10 C22 H22 119.6 . . ?
C18 C22 C10 120.8(7) . . ?
C18 C22 H22 119.6 . . ?
C12 C23 C19 124.8(6) . . ?
C12 C23 C32 119.4(6) . . ?
C32 C23 C19 115.7(6) . . ?
C9 C24 H24 119.5 . . ?
C38 C24 C9 121.1(7) . . ?
C38 C24 H24 119.5 . . ?
N4 C25 C34 122.1(7) . . ?
C14 C25 N4 117.4(6) . . ?
C14 C25 C34 120.4(7) . . ?
C14 C26 H26 119.6 . . ?
C43 C26 C14 120.8(9) . . ?
C43 C26 H26 119.6 . . ?
O10 C27 C6 119.1(6) . . ?
C36 C27 O10 118.9(6) . . ?
C36 C27 C6 121.9(7) . . ?
C11 C28 H28 120.4 . . ?
C32 C28 C11 119.2(7) . . ?
C32 C28 H28 120.4 . . ?
N4 C29 H29 116.3 . . ?
N4 C29 C30 127.3(7) . . ?
C30 C29 H29 116.3 . . ?
C20 C30 C29 122.9(6) . . ?
C20 C30 C39 119.5(7) . . ?
C39 C30 C29 117.6(7) . . ?
C6 C31 C17 122.6(6) . . ?
C6 C31 C33 120.2(6) . . ?
C33 C31 C17 116.9(6) . . ?
C23 C32 H32 119.4 . . ?
C28 C32 C23 121.1(6) . . ?
C28 C32 H32 119.4 . . ?
C31 C33 H33 120.1 . . ?
C35 C33 C31 119.7(7) . . ?
C35 C33 H33 120.1 . . ?
C25 C34 H34 120.7 . . ?
C41 C34 C25 118.6(9) . . ?
C41 C34 H34 120.7 . . ?
C33 C35 H35 119.8 . . ?
C33 C35 C36 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C27 C36 C35 120.3(7) . . ?
C27 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
C8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C38 H38 120.1 . . ?
C24 C38 C16 119.8(7) . . ?
C24 C38 H38 120.1 . . ?
C30 C39 H39 119.4 . . ?
C40 C39 C30 121.2(8) . . ?
C40 C39 H39 119.4 . . ?
C21 C40 C39 118.8(8) . . ?
C21 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C34 C41 H41 119.1 . . ?
C43 C41 C34 121.7(8) . . ?
C43 C41 H41 119.1 . . ?
N5 C42 H42A 108.3 . . ?
N5 C42 H42B 108.3 . . ?
N5 C42 C45 115.9(9) . . ?
H42A C42 H42B 107.4 . . ?
C45 C42 H42A 108.3 . . ?
C45 C42 H42B 108.3 . . ?
C26 C43 H43 120.4 . . ?
C41 C43 C26 119.3(8) . . ?
C41 C43 H43 120.4 . . ?
N5 C44 H44A 108.1 . . ?
N5 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C48 C44 N5 116.6(10) . . ?
C48 C44 H44A 108.1 . . ?
C48 C44 H44B 108.1 . . ?
C49 O12 H12 110.4 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 H46A 110.8 . . ?
N5 C46 H46B 110.8 . . ?
N5 C46 C47 105.0(9) . . ?
H46A C46 H46B 108.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 110.2 . . ?
C46 C47 H47C 108.9 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.4 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 H49A 109.5 . . ?
O12 C49 H49B 109.5 . . ?
O12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_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 -0.811 1573.4 266.8 ?
2 0.333 0.667 -0.683 1573.4 266.8 ?
3 0.667 0.333 -0.017 1573.4 266.8 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.599
####################################################################### 
# 
# 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_czw355
_database_code_depnum_ccdc_archive 'CCDC 2208476'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H62 Dy4 N8 O22, 2(C6 H16 N)'
_chemical_formula_sum            'C96 H94 Dy4 N10 O22'
_chemical_formula_weight         2389.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   41.5368(11)
_cell_length_b                   41.5368(11)
_cell_length_c                   16.4686(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24606.7(16)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    24252
_cell_measurement_temperature    212.95(10)
_cell_measurement_theta_max      28.8280
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28898
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -60.00  17.00   1.00   16.00    --    5.67 -77.00 142.00   77
  2  ω    -23.00  26.00   1.00   16.00    --   -4.50 -99.00   0.00   49
;
_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      -0.0026357000
_diffrn_orient_matrix_UB_12      -0.0148004000
_diffrn_orient_matrix_UB_13      -0.0257824000
_diffrn_orient_matrix_UB_21      0.0062724000
_diffrn_orient_matrix_UB_22      -0.0072075000
_diffrn_orient_matrix_UB_23      0.0313807000
_diffrn_orient_matrix_UB_31      -0.0185029000
_diffrn_orient_matrix_UB_32      -0.0108397000
_diffrn_orient_matrix_UB_33      0.0143488000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                7515
_reflns_number_total             9720
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.031
_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)+(0.1082P)²+77.6713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C43-C23
 1.55 with sigma of 0.01
 C45-C11
 1.55 with sigma of 0.01
 N5-C3
 1.55 with sigma of 0.02
 N5-C25 = C25-C51
 1.54 with sigma of 0.02
 N5-C13
 1.5 with sigma of 0.02
 C3-C49
 1.56 with sigma of 0.02
 C13-C53
 1.49 with sigma of 0.02
 C13-C3
 2.35 with sigma of 0.01
 C3-C25
 2.35 with sigma of 0.01
 C25-C13
 2.35 with sigma of 0.01
 N5-C49
 2.62 with sigma of 0.04
 N5-C51
 2.56 with sigma of 0.04
 N5-C53
 2.52 with sigma of 0.04
 C3-C49 \\sim C25-C51 \\sim C13-C53
 with sigma of 0.02
 N5-C3 \\sim N5-C13 \\sim N5-C25
 with sigma of 0.02
 C25-C13 \\sim C13-C3
 with sigma of 0.04
 N5-C49 \\sim N5-C51 \\sim N5-C53
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N5 \\sim C3 \\sim C49 \\sim C25 \\sim C51 \\sim C13 \\sim C53: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N2 \\sim C21 \\sim C43 \\sim C45 \\sim C47 \\sim C23 \\sim C11 \\sim N5 \\sim
C3 \\sim C25 \\sim C13 \\sim C49 \\sim C51 \\sim C53: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 N5, C3, C49, C25, C51, C13, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N5)=Sof(H5B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(1)
 Sof(N2)=Sof(H2A)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
6.a Riding coordinates:
 O5(H5)
6.b Rotating group:
 O10(H10A,H10B)
6.c Ternary CH refined with riding coordinates:
 N2(H2A), N5(H5B)
6.d Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C43(H43A,H43B), C45(H45A,H45B), C3(H3A,H3B), C25(H25A,H25B),
 C13(H13A,H13B)
6.e Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C30(H30), C32(H32), C38(H38), C40(H40), C42(H42), C44(H44),
 C50(H50), C52(H52), C54(H54), C27(H27), C29(H29), C15(H15), C31(H31), C2(H2),
 C33(H33), C17(H17), C35(H35), C9(H9A), C37(H37), C19(H19), C39(H39), C5(H5A)
6.f Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C)
6.g Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.25499(2) 0.16309(2) 0.41305(2) 0.03857(15) Uani 1 1 d . . . . .
Dy1 Dy 0.31390(2) 0.19199(2) 0.60533(2) 0.04019(16) Uani 1 1 d . . . . .
O1 O 0.34410(14) 0.15825(14) 0.5996(3) 0.0408(12) Uani 1 1 d . . . . .
O4 O 0.30051(14) 0.15750(14) 0.4801(3) 0.0385(12) Uani 1 1 d . . . . .
O6 O 0.26714(14) 0.19740(14) 0.5327(3) 0.0406(12) Uani 1 1 d . . . . .
O8 O 0.38083(16) 0.23741(16) 0.6295(4) 0.0550(15) Uani 1 1 d . . . . .
O10 O 0.25717(15) 0.13595(15) 0.6373(4) 0.0479(13) Uani 1 1 d . . . . .
H10A H 0.243440 0.128150 0.594556 0.072 Uiso 1 1 d R U . . .
H10B H 0.262015 0.118550 0.648526 0.072 Uiso 1 1 d R U . . .
O11 O 0.35817(17) 0.23618(17) 0.5086(4) 0.0553(15) Uani 1 1 d . . . . .
O3 O 0.30340(16) 0.21532(16) 0.3646(4) 0.0505(14) Uani 1 1 d . . . . .
O7 O 0.21582(15) 0.11814(16) 0.5038(4) 0.0495(14) Uani 1 1 d . . . . .
O2 O 0.30091(15) 0.23206(15) 0.6704(3) 0.0442(13) Uani 1 1 d . . . . .
O9 O 0.37706(17) 0.2618(2) 0.3526(4) 0.0674(18) Uani 1 1 d . . . . .
H9 H 0.366961 0.243579 0.383282 0.101 Uiso 1 1 calc R U . . .
N1 N 0.2350(2) 0.18317(18) 0.2867(4) 0.0467(16) Uani 1 1 d . . . . .
O5 O 0.1773(2) 0.1151(2) 0.6433(5) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.199109 0.119586 0.642450 0.120 Uiso 1 1 d R U . . .
N4 N 0.2078(2) 0.10468(19) 0.3359(4) 0.0490(17) Uani 1 1 d . . . . .
N6 N 0.2803(2) 0.1365(2) 0.3118(4) 0.0491(17) Uani 1 1 d . . . . .
N3 N 0.20231(19) 0.17546(18) 0.4282(4) 0.0443(16) Uani 1 1 d . . . . .
C1 C 0.3293(2) 0.1534(2) 0.4602(5) 0.0406(18) Uani 1 1 d . . . . .
C4 C 0.3540(2) 0.1557(2) 0.5224(5) 0.0420(18) Uani 1 1 d . . . . .
C6 C 0.3859(2) 0.2452(2) 0.5542(6) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3118(3) 0.1379(3) 0.3128(5) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.319477 0.132350 0.263755 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3368(2) 0.1471(2) 0.3806(5) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.1954(2) 0.1674(2) 0.2849(5) 0.0459(19) Uani 1 1 d . . . . .
C14 C 0.3162(2) 0.2308(2) 0.2948(6) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.2938(3) 0.2254(2) 0.2251(5) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.1783(2) 0.1630(2) 0.3599(5) 0.0428(18) Uani 1 1 d . . . . .
C20 C 0.2491(2) 0.2091(2) 0.5805(5) 0.0433(18) Uani 1 1 d . . . . .
C22 C 0.2193(3) 0.1039(2) 0.2565(6) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.1934(2) 0.1895(3) 0.4887(6) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.170827 0.189386 0.483776 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2673(2) 0.2274(2) 0.6552(5) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.1797(2) 0.0974(2) 0.5051(6) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.3863(2) 0.1558(3) 0.5039(6) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.402759 0.158165 0.545745 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2541(2) 0.2039(2) 0.2278(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.241064 0.205212 0.182543 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2577(3) 0.1221(3) 0.2429(6) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.1590(3) 0.0950(2) 0.5756(6) 0.056(2) Uani 1 1 d . . . . .
C38 C 0.1399(3) 0.1460(3) 0.3631(6) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.128029 0.143464 0.413314 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3104(3) 0.2447(2) 0.1526(6) 0.054(2) Uani 1 1 d . . . . .
H40 H 0.295241 0.241837 0.107611 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1743(3) 0.1540(3) 0.2152(6) 0.057(2) Uani 1 1 d . . . . .
H42 H 0.185700 0.155622 0.164886 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1758(3) 0.0787(2) 0.3609(7) 0.062(3) Uani 1 1 d . . . . .
H44 H 0.161931 0.059321 0.324192 0.074 Uiso 1 1 calc R U . . .
C46 C 0.1591(3) 0.0763(3) 0.4385(6) 0.055(2) Uani 1 1 d . . . . .
C48 C 0.3550(3) 0.2559(3) 0.2866(6) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.1360(3) 0.1380(3) 0.2209(7) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.121533 0.130531 0.173389 0.084 Uiso 1 1 calc R U . . .
C52 C 0.1190(3) 0.1330(3) 0.2943(7) 0.069(3) Uani 1 1 d . . . . .
H52 H 0.092920 0.120627 0.297424 0.082 Uiso 1 1 calc R U . . .
C54 C 0.1950(3) 0.0892(3) 0.1891(7) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.169245 0.078267 0.196659 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2492(3) 0.2391(3) 0.7073(6) 0.065(3) Uani 1 1 d . . . . .
H27 H 0.260995 0.251012 0.755969 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2140(2) 0.2053(3) 0.5625(6) 0.053(2) Uani 1 1 d . . . . .
N2 N 0.3508(6) 0.2927(6) 0.7687(13) 0.097(2) Uani 0.671(12) 1 d . U P A 1
H2A H 0.332986 0.270693 0.736884 0.116 Uiso 0.671(12) 1 calc R U P A 1
C29 C 0.1204(3) 0.0532(3) 0.4432(7) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.107165 0.038249 0.398702 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1211(3) 0.0732(3) 0.5790(8) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.108414 0.072519 0.626806 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2704(3) 0.1243(4) 0.1622(6) 0.072(3) Uani 1 1 d . . . . .
H31 H 0.296096 0.137227 0.151936 0.087 Uiso 1 1 calc R U . . .
C2 C 0.1017(3) 0.0526(3) 0.5133(9) 0.081(4) Uani 1 1 d . . . . .
H2 H 0.075616 0.038018 0.515700 0.097 Uiso 1 1 calc R U . . .
C33 C 0.2466(4) 0.1083(4) 0.0993(7) 0.085(4) Uani 1 1 d . . . . .
H33 H 0.255724 0.109313 0.046556 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3695(3) 0.2731(3) 0.2142(6) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.395311 0.289414 0.210449 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2142(3) 0.2338(3) 0.6902(8) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.202042 0.240889 0.728353 0.101 Uiso 1 1 calc R U . . .
C9 C 0.1972(3) 0.2182(3) 0.6182(7) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.174139 0.216081 0.605598 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3479(3) 0.2675(3) 0.1466(6) 0.068(3) Uani 1 1 d . . . . .
H37 H 0.358807 0.279098 0.097110 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2090(4) 0.0907(4) 0.1133(7) 0.083(4) Uani 1 1 d . . . . .
H19 H 0.192463 0.079485 0.069645 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3697(3) 0.1468(3) 0.3651(6) 0.066(3) Uani 1 1 d . . . . .
H39 H 0.374798 0.142589 0.311722 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3949(3) 0.1524(4) 0.4250(6) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.417706 0.153937 0.412335 0.087 Uiso 1 1 calc R U . . .
C41 C 0.4244(3) 0.2645(4) 0.5188(8) 0.104(5) Uani 1 1 d . . . . .
H41A H 0.442180 0.267715 0.560593 0.155 Uiso 1 1 calc R U . . .
H41B H 0.430049 0.288591 0.497890 0.155 Uiso 1 1 calc R U . . .
H41C H 0.425680 0.249562 0.474987 0.155 Uiso 1 1 calc R U . . .
C21 C 0.3405(6) 0.3231(6) 0.7490(15) 0.096(3) Uani 0.671(12) 1 d . U P A 1
H21A H 0.314223 0.313957 0.761234 0.116 Uiso 0.671(12) 1 calc R U P A 1
H21B H 0.344811 0.329836 0.691384 0.116 Uiso 0.671(12) 1 calc R U P A 1
C43 C 0.3446(6) 0.2789(6) 0.8592(13) 0.098(3) Uani 0.671(12) 1 d D U P A 1
H43A H 0.339514 0.253181 0.859577 0.118 Uiso 0.671(12) 1 calc R U P A 1
H43B H 0.367890 0.293923 0.888800 0.118 Uiso 0.671(12) 1 calc R U P A 1
C11 C 0.3876(6) 0.3147(6) 0.6568(12) 0.104(4) Uani 0.671(12) 1 d D U P A 1
H11A H 0.375304 0.294158 0.619138 0.157 Uiso 0.671(12) 1 calc R U P A 1
H11B H 0.413333 0.330426 0.640531 0.157 Uiso 0.671(12) 1 calc R U P A 1
H11C H 0.375135 0.329190 0.656642 0.157 Uiso 0.671(12) 1 calc R U P A 1
C45 C 0.3862(6) 0.2994(6) 0.7440(12) 0.099(3) Uani 0.671(12) 1 d D U P A 1
H45A H 0.387549 0.276501 0.742993 0.118 Uiso 0.671(12) 1 calc R U P A 1
H45B H 0.406036 0.317824 0.778706 0.118 Uiso 0.671(12) 1 calc R U P A 1
C23 C 0.3134(6) 0.2801(6) 0.9065(14) 0.114(5) Uani 0.671(12) 1 d D U P A 1
H23A H 0.314121 0.303407 0.895483 0.171 Uiso 0.671(12) 1 calc R U P A 1
H23B H 0.316812 0.278153 0.964155 0.171 Uiso 0.671(12) 1 calc R U P A 1
H23C H 0.289567 0.259558 0.889641 0.171 Uiso 0.671(12) 1 calc R U P A 1
C47 C 0.3668(6) 0.3585(5) 0.8052(14) 0.092(4) Uani 0.671(12) 1 d . U P A 1
H47A H 0.392552 0.368477 0.789211 0.139 Uiso 0.671(12) 1 calc R U P A 1
H47B H 0.363820 0.350859 0.861635 0.139 Uiso 0.671(12) 1 calc R U P A 1
H47C H 0.359881 0.377444 0.798468 0.139 Uiso 0.671(12) 1 calc R U P A 1
N5 N 0.3507(9) 0.2923(9) 0.7588(15) 0.097(2) Uani 0.329(12) 1 d D U P A 2
H5B H 0.331092 0.267769 0.739108 0.117 Uiso 0.329(12) 1 calc R U P A 2
C3 C 0.3698(10) 0.2919(10) 0.8370(16) 0.099(3) Uani 0.329(12) 1 d D U P A 2
H3A H 0.396163 0.310883 0.834019 0.119 Uiso 0.329(12) 1 calc R U P A 2
H3B H 0.368181 0.267653 0.842849 0.119 Uiso 0.329(12) 1 calc R U P A 2
C49 C 0.3523(11) 0.2993(12) 0.9130(19) 0.104(4) Uani 0.329(12) 1 d D U P A 2
H49A H 0.347685 0.319600 0.901704 0.155 Uiso 0.329(12) 1 calc R U P A 2
H49B H 0.369201 0.305886 0.958563 0.155 Uiso 0.329(12) 1 calc R U P A 2
H49C H 0.328987 0.277102 0.926055 0.155 Uiso 0.329(12) 1 calc R U P A 2
C25 C 0.3833(8) 0.3134(11) 0.7022(16) 0.099(3) Uani 0.329(12) 1 d D U P A 2
H25A H 0.397887 0.300787 0.699798 0.119 Uiso 0.329(12) 1 calc R U P A 2
H25B H 0.399414 0.338455 0.723885 0.119 Uiso 0.329(12) 1 calc R U P A 2
C51 C 0.3709(12) 0.3165(12) 0.6152(18) 0.102(5) Uani 0.329(12) 1 d D U P A 2
H51A H 0.353779 0.291842 0.594655 0.153 Uiso 0.329(12) 1 calc R U P A 2
H51B H 0.392453 0.328465 0.580011 0.153 Uiso 0.329(12) 1 calc R U P A 2
H51C H 0.358589 0.331151 0.616500 0.153 Uiso 0.329(12) 1 calc R U P A 2
C13 C 0.3385(8) 0.3199(9) 0.777(2) 0.096(3) Uani 0.329(12) 1 d D U P A 2
H13A H 0.331416 0.317440 0.833955 0.116 Uiso 0.329(12) 1 calc R U P A 2
H13B H 0.316108 0.313019 0.744554 0.116 Uiso 0.329(12) 1 calc R U P A 2
C53 C 0.3659(11) 0.3604(8) 0.760(3) 0.098(4) Uani 0.329(12) 1 d D U P A 2
H53A H 0.371485 0.363976 0.702723 0.146 Uiso 0.329(12) 1 calc R U P A 2
H53B H 0.388651 0.367740 0.790459 0.146 Uiso 0.329(12) 1 calc R U P A 2
H53C H 0.355315 0.375442 0.777370 0.146 Uiso 0.329(12) 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
Dy2 Dy1 3.8103(5) . ?
Dy2 O4 2.299(5) . ?
Dy2 O6 2.335(5) . ?
Dy2 O3 2.241(6) . ?
Dy2 O7 2.309(5) . ?
Dy2 N1 2.531(7) . ?
Dy2 N4 2.566(7) . ?
Dy2 N6 2.505(7) . ?
Dy2 N3 2.498(7) . ?
Dy1 Dy1 3.8093(8) 13_556 ?
Dy1 O1 2.303(5) . ?
Dy1 O1 2.312(5) 13_556 ?
Dy1 O4 2.412(5) . ?
Dy1 O6 2.385(5) . ?
Dy1 O8 2.491(6) . ?
Dy1 O10 2.401(5) . ?
Dy1 O11 2.431(6) . ?
Dy1 O2 2.260(5) . ?
Dy1 C6 2.815(8) . ?
O1 C4 1.357(10) . ?
O4 C1 1.331(9) . ?
O6 C20 1.335(9) . ?
O8 C6 1.272(11) . ?
O10 H10A 0.8612 . ?
O10 H10B 0.8615 . ?
O11 C6 1.263(12) . ?
O3 C14 1.295(10) . ?
O7 C28 1.305(10) . ?
O2 C26 1.333(10) . ?
O9 H9 0.8300 . ?
O9 C48 1.362(12) . ?
N1 C12 1.437(11) . ?
N1 C32 1.276(11) . ?
O5 H5 0.8296 . ?
O5 C36 1.372(12) . ?
N4 C22 1.398(12) . ?
N4 C44 1.291(12) . ?
N6 C8 1.277(11) . ?
N6 C34 1.403(12) . ?
N3 C18 1.417(10) . ?
N3 C24 1.298(11) . ?
C1 C4 1.418(11) . ?
C1 C10 1.402(11) . ?
C4 C30 1.375(11) . ?
C6 C41 1.502(14) . ?
C8 H8 0.9400 . ?
C8 C10 1.440(13) . ?
C10 C39 1.399(12) . ?
C12 C18 1.389(12) . ?
C12 C42 1.380(12) . ?
C14 C16 1.420(13) . ?
C14 C48 1.422(13) . ?
C16 C32 1.430(13) . ?
C16 C40 1.411(12) . ?
C18 C38 1.388(12) . ?
C20 C26 1.444(12) . ?
C20 C7 1.419(11) . ?
C22 C34 1.401(14) . ?
C22 C54 1.415(13) . ?
C24 H24 0.9400 . ?
C24 C7 1.440(13) . ?
C26 C27 1.379(12) . ?
C28 C36 1.417(14) . ?
C28 C46 1.398(13) . ?
C30 H30 0.9400 . ?
C30 C5 1.372(13) . ?
C32 H32 0.9400 . ?
C34 C31 1.415(14) . ?
C36 C15 1.369(14) . ?
C38 H38 0.9400 . ?
C38 C52 1.364(13) . ?
C40 H40 0.9400 . ?
C40 C37 1.364(14) . ?
C42 H42 0.9400 . ?
C42 C50 1.388(14) . ?
C44 H44 0.9400 . ?
C44 C46 1.434(14) . ?
C46 C29 1.402(13) . ?
C48 C17 1.367(13) . ?
C50 H50 0.9400 . ?
C50 C52 1.361(15) . ?
C52 H52 0.9400 . ?
C54 H54 0.9400 . ?
C54 C19 1.365(16) . ?
C27 H27 0.9400 . ?
C27 C35 1.388(14) . ?
C7 C9 1.409(12) . ?
N2 H2A 0.9900 . ?
N2 C21 1.56(3) . ?
N2 C43 1.57(3) . ?
N2 C45 1.41(3) . ?
C29 H29 0.9400 . ?
C29 C2 1.386(16) . ?
C15 H15 0.9400 . ?
C15 C2 1.365(17) . ?
C31 H31 0.9400 . ?
C31 C33 1.355(15) . ?
C2 H2 0.9400 . ?
C33 H33 0.9400 . ?
C33 C19 1.374(18) . ?
C17 H17 0.9400 . ?
C17 C37 1.375(15) . ?
C35 H35 0.9400 . ?
C35 C9 1.367(15) . ?
C9 H9A 0.9400 . ?
C37 H37 0.9400 . ?
C19 H19 0.9400 . ?
C39 H39 0.9400 . ?
C39 C5 1.371(15) . ?
C5 H5A 0.9400 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C47 1.62(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C23 1.533(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C45 1.560(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
N5 H5B 0.9900 . ?
N5 C3 1.516(14) . ?
N5 C25 1.511(15) . ?
N5 C13 1.496(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C49 1.553(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C51 1.550(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C53 1.510(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 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
O4 Dy2 Dy1 37.04(12) . . ?
O4 Dy2 O6 73.65(18) . . ?
O4 Dy2 O7 83.68(19) . . ?
O4 Dy2 N1 148.2(2) . . ?
O4 Dy2 N4 114.8(2) . . ?
O4 Dy2 N6 74.1(2) . . ?
O4 Dy2 N3 145.3(2) . . ?
O6 Dy2 Dy1 36.61(13) . . ?
O6 Dy2 N1 119.9(2) . . ?
O6 Dy2 N4 145.6(2) . . ?
O6 Dy2 N6 145.2(2) . . ?
O6 Dy2 N3 74.6(2) . . ?
O3 Dy2 Dy1 82.35(16) . . ?
O3 Dy2 O4 83.3(2) . . ?
O3 Dy2 O6 83.9(2) . . ?
O3 Dy2 O7 160.3(2) . . ?
O3 Dy2 N1 70.8(2) . . ?
O3 Dy2 N4 129.1(2) . . ?
O3 Dy2 N6 79.5(2) . . ?
O3 Dy2 N3 106.9(2) . . ?
O7 Dy2 Dy1 78.37(14) . . ?
O7 Dy2 O6 78.27(19) . . ?
O7 Dy2 N1 125.8(2) . . ?
O7 Dy2 N4 70.1(2) . . ?
O7 Dy2 N6 110.9(2) . . ?
O7 Dy2 N3 76.5(2) . . ?
N1 Dy2 Dy1 147.57(15) . . ?
N1 Dy2 N4 71.5(2) . . ?
N4 Dy2 Dy1 140.88(16) . . ?
N6 Dy2 Dy1 110.29(16) . . ?
N6 Dy2 N1 83.0(2) . . ?
N6 Dy2 N4 62.9(2) . . ?
N3 Dy2 Dy1 110.04(16) . . ?
N3 Dy2 N1 63.2(2) . . ?
N3 Dy2 N4 84.9(2) . . ?
N3 Dy2 N6 139.7(2) . . ?
Dy1 Dy1 Dy2 130.506(16) 13_556 . ?
O1 Dy1 Dy2 103.51(13) . . ?
O1 Dy1 Dy2 146.86(13) 13_556 . ?
O1 Dy1 Dy1 34.31(12) 13_556 13_556 ?
O1 Dy1 Dy1 34.46(13) . 13_556 ?
O1 Dy1 O1 68.8(2) . 13_556 ?
O1 Dy1 O4 128.78(18) 13_556 . ?
O1 Dy1 O4 68.75(18) . . ?
O1 Dy1 O6 138.14(17) 13_556 . ?
O1 Dy1 O6 138.92(18) . . ?
O1 Dy1 O8 74.11(19) . . ?
O1 Dy1 O8 78.43(19) 13_556 . ?
O1 Dy1 O10 89.32(19) . . ?
O1 Dy1 O10 74.41(19) 13_556 . ?
O1 Dy1 O11 89.8(2) . . ?
O1 Dy1 O11 130.9(2) 13_556 . ?
O1 Dy1 C6 77.2(2) . . ?
O1 Dy1 C6 104.3(3) 13_556 . ?
O4 Dy1 Dy2 35.04(12) . . ?
O4 Dy1 Dy1 99.27(12) . 13_556 ?
O4 Dy1 O8 115.16(19) . . ?
O4 Dy1 O11 75.59(19) . . ?
O4 Dy1 C6 92.8(2) . . ?
O6 Dy1 Dy2 35.73(12) . . ?
O6 Dy1 Dy1 155.21(12) . 13_556 ?
O6 Dy1 O4 70.77(17) . . ?
O6 Dy1 O8 131.45(19) . . ?
O6 Dy1 O10 75.56(19) . . ?
O6 Dy1 O11 86.83(19) . . ?
O6 Dy1 C6 111.8(3) . . ?
O8 Dy1 Dy2 132.01(15) . . ?
O8 Dy1 Dy1 73.31(14) . 13_556 ?
O8 Dy1 C6 26.9(2) . . ?
O10 Dy1 Dy2 73.30(14) . . ?
O10 Dy1 Dy1 80.19(14) . 13_556 ?
O10 Dy1 O4 77.81(18) . . ?
O10 Dy1 O8 151.9(2) . . ?
O10 Dy1 O11 151.8(2) . . ?
O10 Dy1 C6 165.7(3) . . ?
O11 Dy1 Dy2 79.50(15) . . ?
O11 Dy1 Dy1 113.26(15) . 13_556 ?
O11 Dy1 O8 52.9(2) . . ?
O11 Dy1 C6 26.6(3) . . ?
O2 Dy1 Dy2 105.90(14) . . ?
O2 Dy1 Dy1 118.57(15) . 13_556 ?
O2 Dy1 O1 85.45(19) . 13_556 ?
O2 Dy1 O1 150.5(2) . . ?
O2 Dy1 O4 140.70(19) . . ?
O2 Dy1 O6 70.29(19) . . ?
O2 Dy1 O8 87.3(2) . . ?
O2 Dy1 O10 97.47(19) . . ?
O2 Dy1 O11 97.1(2) . . ?
O2 Dy1 C6 96.6(2) . . ?
C6 Dy1 Dy2 105.2(2) . . ?
C6 Dy1 Dy1 90.9(2) . 13_556 ?
Dy1 O1 Dy1 111.2(2) . 13_556 ?
C4 O1 Dy1 111.4(5) . . ?
C4 O1 Dy1 137.2(5) . 13_556 ?
Dy2 O4 Dy1 107.92(19) . . ?
C1 O4 Dy2 137.1(5) . . ?
C1 O4 Dy1 109.3(5) . . ?
Dy2 O6 Dy1 107.7(2) . . ?
C20 O6 Dy2 137.0(5) . . ?
C20 O6 Dy1 111.8(5) . . ?
C6 O8 Dy1 90.9(5) . . ?
Dy1 O10 H10A 109.2 . . ?
Dy1 O10 H10B 109.4 . . ?
H10A O10 H10B 104.4 . . ?
C6 O11 Dy1 93.9(5) . . ?
C14 O3 Dy2 138.0(6) . . ?
C28 O7 Dy2 131.0(5) . . ?
C26 O2 Dy1 115.0(5) . . ?
C48 O9 H9 109.5 . . ?
C12 N1 Dy2 110.9(5) . . ?
C32 N1 Dy2 130.6(6) . . ?
C32 N1 C12 118.5(7) . . ?
C36 O5 H5 109.5 . . ?
C22 N4 Dy2 112.2(6) . . ?
C44 N4 Dy2 127.7(7) . . ?
C44 N4 C22 120.0(8) . . ?
C8 N6 Dy2 128.0(6) . . ?
C8 N6 C34 118.9(7) . . ?
C34 N6 Dy2 112.7(5) . . ?
C18 N3 Dy2 111.9(5) . . ?
C24 N3 Dy2 130.1(6) . . ?
C24 N3 C18 117.9(7) . . ?
O4 C1 C4 118.7(7) . . ?
O4 C1 C10 123.4(8) . . ?
C10 C1 C4 117.9(7) . . ?
O1 C4 C1 116.4(7) . . ?
O1 C4 C30 122.8(8) . . ?
C30 C4 C1 120.8(8) . . ?
O8 C6 Dy1 62.2(4) . . ?
O8 C6 C41 120.6(10) . . ?
O11 C6 Dy1 59.5(4) . . ?
O11 C6 O8 119.6(8) . . ?
O11 C6 C41 119.7(10) . . ?
C41 C6 Dy1 164.6(9) . . ?
N6 C8 H8 116.3 . . ?
N6 C8 C10 127.5(8) . . ?
C10 C8 H8 116.3 . . ?
C1 C10 C8 125.2(8) . . ?
C39 C10 C1 118.8(8) . . ?
C39 C10 C8 115.9(8) . . ?
C18 C12 N1 115.7(7) . . ?
C42 C12 N1 123.5(8) . . ?
C42 C12 C18 120.5(8) . . ?
O3 C14 C16 124.5(8) . . ?
O3 C14 C48 118.7(8) . . ?
C16 C14 C48 116.8(8) . . ?
C14 C16 C32 122.1(8) . . ?
C40 C16 C14 120.0(8) . . ?
C40 C16 C32 117.5(8) . . ?
C12 C18 N3 116.0(7) . . ?
C38 C18 N3 125.2(8) . . ?
C38 C18 C12 118.8(8) . . ?
O6 C20 C26 116.9(7) . . ?
O6 C20 C7 124.7(8) . . ?
C7 C20 C26 118.4(7) . . ?
N4 C22 C34 116.5(8) . . ?
N4 C22 C54 124.5(9) . . ?
C34 C22 C54 118.7(9) . . ?
N3 C24 H24 116.0 . . ?
N3 C24 C7 128.0(8) . . ?
C7 C24 H24 116.0 . . ?
O2 C26 C20 118.1(7) . . ?
O2 C26 C27 123.1(8) . . ?
C27 C26 C20 118.8(8) . . ?
O7 C28 C36 121.1(9) . . ?
O7 C28 C46 122.9(9) . . ?
C46 C28 C36 116.1(8) . . ?
C4 C30 H30 119.6 . . ?
C5 C30 C4 120.9(9) . . ?
C5 C30 H30 119.6 . . ?
N1 C32 C16 125.4(9) . . ?
N1 C32 H32 117.3 . . ?
C16 C32 H32 117.3 . . ?
N6 C34 C31 125.7(9) . . ?
C22 C34 N6 116.1(8) . . ?
C22 C34 C31 118.2(9) . . ?
O5 C36 C28 119.4(8) . . ?
C15 C36 O5 118.1(10) . . ?
C15 C36 C28 122.4(10) . . ?
C18 C38 H38 119.6 . . ?
C52 C38 C18 120.8(9) . . ?
C52 C38 H38 119.6 . . ?
C16 C40 H40 119.4 . . ?
C37 C40 C16 121.2(9) . . ?
C37 C40 H40 119.4 . . ?
C12 C42 H42 120.7 . . ?
C12 C42 C50 118.7(9) . . ?
C50 C42 H42 120.7 . . ?
N4 C44 H44 116.4 . . ?
N4 C44 C46 127.2(9) . . ?
C46 C44 H44 116.4 . . ?
C28 C46 C44 122.1(8) . . ?
C28 C46 C29 121.2(9) . . ?
C29 C46 C44 116.5(9) . . ?
O9 C48 C14 118.2(8) . . ?
O9 C48 C17 121.3(9) . . ?
C17 C48 C14 120.6(10) . . ?
C42 C50 H50 119.5 . . ?
C52 C50 C42 121.1(10) . . ?
C52 C50 H50 119.5 . . ?
C38 C52 H52 120.0 . . ?
C50 C52 C38 119.9(9) . . ?
C50 C52 H52 120.0 . . ?
C22 C54 H54 119.9 . . ?
C19 C54 C22 120.3(11) . . ?
C19 C54 H54 119.9 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C35 122.0(9) . . ?
C35 C27 H27 119.0 . . ?
C20 C7 C24 124.7(8) . . ?
C9 C7 C20 119.8(9) . . ?
C9 C7 C24 115.4(8) . . ?
C21 N2 H2A 104.8 . . ?
C21 N2 C43 115.5(18) . . ?
C43 N2 H2A 104.8 . . ?
C45 N2 H2A 104.8 . . ?
C45 N2 C21 117.5(19) . . ?
C45 N2 C43 108.1(18) . . ?
C46 C29 H29 120.0 . . ?
C2 C29 C46 120.0(10) . . ?
C2 C29 H29 120.0 . . ?
C36 C15 H15 119.8 . . ?
C2 C15 C36 120.4(11) . . ?
C2 C15 H15 119.8 . . ?
C34 C31 H31 119.0 . . ?
C33 C31 C34 122.0(11) . . ?
C33 C31 H31 119.0 . . ?
C29 C2 H2 120.1 . . ?
C15 C2 C29 119.9(10) . . ?
C15 C2 H2 120.1 . . ?
C31 C33 H33 120.3 . . ?
C31 C33 C19 119.3(11) . . ?
C19 C33 H33 120.3 . . ?
C48 C17 H17 118.8 . . ?
C48 C17 C37 122.5(10) . . ?
C37 C17 H17 118.8 . . ?
C27 C35 H35 119.9 . . ?
C9 C35 C27 120.2(9) . . ?
C9 C35 H35 119.9 . . ?
C7 C9 H9A 119.7 . . ?
C35 C9 C7 120.6(9) . . ?
C35 C9 H9A 119.7 . . ?
C40 C37 C17 118.8(9) . . ?
C40 C37 H37 120.6 . . ?
C17 C37 H37 120.6 . . ?
C54 C19 C33 121.4(10) . . ?
C54 C19 H19 119.3 . . ?
C33 C19 H19 119.3 . . ?
C10 C39 H39 118.9 . . ?
C5 C39 C10 122.3(9) . . ?
C5 C39 H39 118.9 . . ?
C30 C5 H5A 120.5 . . ?
C39 C5 C30 118.9(9) . . ?
C39 C5 H5A 120.5 . . ?
C6 C41 H41A 109.5 . . ?
C6 C41 H41B 109.5 . . ?
C6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C21 H21A 110.4 . . ?
N2 C21 H21B 110.4 . . ?
N2 C21 C47 106.5(17) . . ?
H21A C21 H21B 108.6 . . ?
C47 C21 H21A 110.4 . . ?
C47 C21 H21B 110.4 . . ?
N2 C43 H43A 108.0 . . ?
N2 C43 H43B 108.0 . . ?
H43A C43 H43B 107.2 . . ?
C23 C43 N2 117.2(19) . . ?
C23 C43 H43A 108.0 . . ?
C23 C43 H43B 108.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C45 C11 H11A 109.5 . . ?
C45 C11 H11B 109.5 . . ?
C45 C11 H11C 109.5 . . ?
N2 C45 C11 99.7(18) . . ?
N2 C45 H45A 111.8 . . ?
N2 C45 H45B 111.8 . . ?
C11 C45 H45A 111.8 . . ?
C11 C45 H45B 111.8 . . ?
H45A C45 H45B 109.6 . . ?
C43 C23 H23A 109.5 . . ?
C43 C23 H23B 109.5 . . ?
C43 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C47 H47A 109.5 . . ?
C21 C47 H47B 109.5 . . ?
C21 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 N5 H5B 115.6 . . ?
C25 N5 H5B 115.6 . . ?
C25 N5 C3 102.1(13) . . ?
C13 N5 H5B 115.6 . . ?
C13 N5 C3 102.8(12) . . ?
C13 N5 C25 103.0(12) . . ?
N5 C3 H3A 109.1 . . ?
N5 C3 H3B 109.1 . . ?
N5 C3 C49 112.5(16) . . ?
H3A C3 H3B 107.8 . . ?
C49 C3 H3A 109.1 . . ?
C49 C3 H3B 109.1 . . ?
C3 C49 H49A 109.5 . . ?
C3 C49 H49B 109.5 . . ?
C3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C25 H25A 109.1 . . ?
N5 C25 H25B 109.1 . . ?
N5 C25 C51 112.3(17) . . ?
H25A C25 H25B 107.9 . . ?
C51 C25 H25A 109.1 . . ?
C51 C25 H25B 109.1 . . ?
C25 C51 H51A 109.5 . . ?
C25 C51 H51B 109.5 . . ?
C25 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C13 H13A 107.9 . . ?
N5 C13 H13B 107.9 . . ?
N5 C13 C53 117.5(19) . . ?
H13A C13 H13B 107.2 . . ?
C53 C13 H13A 107.9 . . ?
C53 C13 H13B 107.9 . . ?
C13 C53 H53A 109.5 . . ?
C13 C53 H53B 109.5 . . ?
C13 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O4 C1 C4 172.2(5) . . . . ?
Dy2 O4 C1 C10 -7.4(12) . . . . ?
Dy2 O6 C20 C26 174.3(5) . . . . ?
Dy2 O6 C20 C7 -6.5(13) . . . . ?
Dy2 O3 C14 C16 28.2(13) . . . . ?
Dy2 O3 C14 C48 -153.5(7) . . . . ?
Dy2 O7 C28 C36 -129.0(7) . . . . ?
Dy2 O7 C28 C46 51.6(11) . . . . ?
Dy2 N1 C12 C18 33.9(8) . . . . ?
Dy2 N1 C12 C42 -140.4(7) . . . . ?
Dy2 N1 C32 C16 -8.8(13) . . . . ?
Dy2 N4 C22 C34 28.9(9) . . . . ?
Dy2 N4 C22 C54 -144.9(8) . . . . ?
Dy2 N4 C44 C46 -0.6(13) . . . . ?
Dy2 N6 C8 C10 16.2(15) . . . . ?
Dy2 N6 C34 C22 -37.7(9) . . . . ?
Dy2 N6 C34 C31 142.7(9) . . . . ?
Dy2 N3 C18 C12 -36.8(8) . . . . ?
Dy2 N3 C18 C38 140.9(8) . . . . ?
Dy2 N3 C24 C7 6.3(14) . . . . ?
Dy1 O1 C4 C1 150.7(6) 13_556 . . . ?
Dy1 O1 C4 C1 -34.5(8) . . . . ?
Dy1 O1 C4 C30 144.6(7) . . . . ?
Dy1 O1 C4 C30 -30.2(12) 13_556 . . . ?
Dy1 O4 C1 C4 23.3(8) . . . . ?
Dy1 O4 C1 C10 -156.3(7) . . . . ?
Dy1 O6 C20 C26 19.4(8) . . . . ?
Dy1 O6 C20 C7 -161.5(7) . . . . ?
Dy1 O8 C6 O11 16.5(9) . . . . ?
Dy1 O8 C6 C41 -162.6(11) . . . . ?
Dy1 O11 C6 O8 -17.0(9) . . . . ?
Dy1 O11 C6 C41 162.2(10) . . . . ?
Dy1 O2 C26 C20 -23.2(9) . . . . ?
Dy1 O2 C26 C27 156.5(8) . . . . ?
O1 C4 C30 C5 178.8(9) . . . . ?
O4 C1 C4 O1 6.4(11) . . . . ?
O4 C1 C4 C30 -172.7(7) . . . . ?
O4 C1 C10 C8 -11.4(14) . . . . ?
O4 C1 C10 C39 173.9(8) . . . . ?
O6 C20 C26 O2 1.4(11) . . . . ?
O6 C20 C26 C27 -178.3(8) . . . . ?
O6 C20 C7 C24 -2.6(14) . . . . ?
O6 C20 C7 C9 178.9(9) . . . . ?
O3 C14 C16 C32 4.8(13) . . . . ?
O3 C14 C16 C40 177.7(8) . . . . ?
O3 C14 C48 O9 1.2(14) . . . . ?
O3 C14 C48 C17 -179.4(9) . . . . ?
O7 C28 C36 O5 0.9(13) . . . . ?
O7 C28 C36 C15 -179.4(9) . . . . ?
O7 C28 C46 C44 -6.7(13) . . . . ?
O7 C28 C46 C29 177.5(8) . . . . ?
O2 C26 C27 C35 -179.7(11) . . . . ?
O9 C48 C17 C37 179.7(10) . . . . ?
N1 C12 C18 N3 1.4(10) . . . . ?
N1 C12 C18 C38 -176.5(8) . . . . ?
N1 C12 C42 C50 177.7(9) . . . . ?
O5 C36 C15 C2 -179.8(9) . . . . ?
N4 C22 C34 N6 5.0(12) . . . . ?
N4 C22 C34 C31 -175.3(8) . . . . ?
N4 C22 C54 C19 177.8(9) . . . . ?
N4 C44 C46 C28 -16.4(14) . . . . ?
N4 C44 C46 C29 159.5(9) . . . . ?
N6 C8 C10 C1 5.4(16) . . . . ?
N6 C8 C10 C39 -179.8(10) . . . . ?
N6 C34 C31 C33 177.3(10) . . . . ?
N3 C18 C38 C52 -176.1(9) . . . . ?
N3 C24 C7 C20 2.1(16) . . . . ?
N3 C24 C7 C9 -179.4(10) . . . . ?
C1 C4 C30 C5 -2.2(14) . . . . ?
C1 C10 C39 C5 -0.1(16) . . . . ?
C4 C1 C10 C8 169.1(9) . . . . ?
C4 C1 C10 C39 -5.7(12) . . . . ?
C4 C30 C5 C39 -3.7(17) . . . . ?
C8 N6 C34 C22 148.8(9) . . . . ?
C8 N6 C34 C31 -30.8(14) . . . . ?
C8 C10 C39 C5 -175.3(11) . . . . ?
C10 C1 C4 O1 -174.0(7) . . . . ?
C10 C1 C4 C30 6.9(12) . . . . ?
C10 C39 C5 C30 4.9(19) . . . . ?
C12 N1 C32 C16 171.7(8) . . . . ?
C12 C18 C38 C52 1.6(14) . . . . ?
C12 C42 C50 C52 -4.9(16) . . . . ?
C14 C16 C32 N1 -11.3(14) . . . . ?
C14 C16 C40 C37 3.0(13) . . . . ?
C14 C48 C17 C37 0.3(17) . . . . ?
C16 C14 C48 O9 179.6(8) . . . . ?
C16 C14 C48 C17 -1.0(14) . . . . ?
C16 C40 C37 C17 -3.7(15) . . . . ?
C18 N3 C24 C7 -177.2(9) . . . . ?
C18 C12 C42 C50 3.7(13) . . . . ?
C18 C38 C52 C50 -2.7(16) . . . . ?
C20 C26 C27 C35 0.0(16) . . . . ?
C20 C7 C9 C35 -1.3(18) . . . . ?
C22 N4 C44 C46 -176.7(8) . . . . ?
C22 C34 C31 C33 -2.3(16) . . . . ?
C22 C54 C19 C33 -3.9(18) . . . . ?
C24 N3 C18 C12 146.1(8) . . . . ?
C24 N3 C18 C38 -36.2(12) . . . . ?
C24 C7 C9 C35 -179.9(11) . . . . ?
C26 C20 C7 C24 176.6(9) . . . . ?
C26 C20 C7 C9 -1.9(14) . . . . ?
C26 C27 C35 C9 -3(2) . . . . ?
C28 C36 C15 C2 0.5(15) . . . . ?
C28 C46 C29 C2 3.2(14) . . . . ?
C32 N1 C12 C18 -146.5(8) . . . . ?
C32 N1 C12 C42 39.2(12) . . . . ?
C32 C16 C40 C37 176.3(9) . . . . ?
C34 N6 C8 C10 -171.5(9) . . . . ?
C34 C22 C54 C19 4.1(14) . . . . ?
C34 C31 C33 C19 2.7(19) . . . . ?
C36 C28 C46 C44 173.9(8) . . . . ?
C36 C28 C46 C29 -1.8(12) . . . . ?
C36 C15 C2 C29 0.9(16) . . . . ?
C40 C16 C32 N1 175.6(8) . . . . ?
C42 C12 C18 N3 175.8(8) . . . . ?
C42 C12 C18 C38 -2.1(12) . . . . ?
C42 C50 C52 C38 4.4(17) . . . . ?
C44 N4 C22 C34 -154.4(8) . . . . ?
C44 N4 C22 C54 31.8(13) . . . . ?
C44 C46 C29 C2 -172.7(9) . . . . ?
C46 C28 C36 O5 -179.7(8) . . . . ?
C46 C28 C36 C15 0.0(13) . . . . ?
C46 C29 C2 C15 -2.7(16) . . . . ?
C48 C14 C16 C32 -173.5(8) . . . . ?
C48 C14 C16 C40 -0.6(12) . . . . ?
C48 C17 C37 C40 2.0(17) . . . . ?
C54 C22 C34 N6 179.3(8) . . . . ?
C54 C22 C34 C31 -1.1(13) . . . . ?
C27 C35 C9 C7 4(2) . . . . ?
C7 C20 C26 O2 -177.8(8) . . . . ?
C7 C20 C26 C27 2.5(13) . . . . ?
C31 C33 C19 C54 0(2) . . . . ?
C21 N2 C43 C23 30(3) . . . . ?
C21 N2 C45 C11 -44(2) . . . . ?
C43 N2 C21 C47 61(2) . . . . ?
C43 N2 C45 C11 -176.7(16) . . . . ?
C45 N2 C21 C47 -69(3) . . . . ?
C45 N2 C43 C23 163.5(17) . . . . ?
C3 N5 C25 C51 178(3) . . . . ?
C3 N5 C13 C53 87(4) . . . . ?
C25 N5 C3 C49 138(3) . . . . ?
C25 N5 C13 C53 -19(4) . . . . ?
C13 N5 C3 C49 32(3) . . . . ?
C13 N5 C25 C51 -76(4) . . . . ?

_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 -0.394 2025.4 145.4 ?
2 0.333 0.667 -0.701 2025.4 145.4 ?
3 0.667 0.333 -0.034 2025.4 145.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.615
