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

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

data_Sm
_database_code_depnum_ccdc_archive 'CCDC 2526622'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2026-04-15 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Sm                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal was poorly diffracting at higher bragg angles.
;
_vrf_PLAT910_Sm                  
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.13 Note  
RESPONSE: The missing reflections have theta values in the range 1.0 and 
2.9 deg. and therefore they either are masked by the beamstop or their 
intensities have overflowed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Br8 Cl0 N4 O4 Sm + C6 H16 N'
_chemical_formula_sum            'C40 H28 Br8 Cl0 N4 O4 Sm + C6 H16 N'
_chemical_formula_weight         1520.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9486(7)
_cell_length_b                   20.1751(12)
_cell_length_c                   21.0921(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.564(5)
_cell_angle_gamma                90
_cell_volume                     5398.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4538
_cell_measurement_theta_min      3.125
_cell_measurement_theta_max      22.999

_exptl_crystal_description       colorless
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    7.046
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30731
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.125
_diffrn_reflns_theta_max         22.999
_diffrn_reflns_theta_full        22.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7409
_reflns_number_gt                4538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

Diffuse electron density was treated using the SQUEEZE routine in PLATON. 
A total of 243 electrons per unit cell (61 electrons per asymmetric unit) 
were found in solvent-accessible voids. This corresponds to approximately 
one triethylammonium cation per asymmetric unit. The contribution of this 
species has been included in the chemical formula, formula weight, F(000), 
and density.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+22.6852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7409
_refine_ls_number_parameters     514
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br Br -0.22236(12) 0.85483(11) 0.46531(8) 0.1035(7) Uani 1 1 d . . . . .
Br1 Br 0.56695(15) 0.67746(10) 0.52194(8) 0.1038(6) Uani 1 1 d . . . . .
Br2 Br 0.46371(16) 0.99775(9) 0.76771(9) 0.1047(6) Uani 1 1 d . . . . .
Br3 Br 0.70170(15) 0.65543(12) 0.69465(9) 0.1221(8) Uani 1 1 d . . . . .
Br4 Br 0.59462(14) 0.49533(10) 0.89130(10) 0.1124(7) Uani 1 1 d . . . . .
Br6 Br -0.00510(16) 0.66450(11) 0.64157(9) 0.1189(7) Uani 1 1 d . . . . .
Br7 Br 0.3346(2) 0.94140(12) 1.00237(8) 0.1461(10) Uani 1 1 d . . . . .
O0AA O 0.3739(7) 0.7395(4) 0.5608(4) 0.071(2) Uani 1 1 d . . . . .
O2AA O 0.3507(7) 0.8681(5) 0.7292(4) 0.074(2) Uani 1 1 d . . . . .
C0CA C 0.4881(10) 0.6768(7) 0.8154(6) 0.069(3) Uani 1 1 d . . . . .
N0AA N 0.3128(8) 0.7330(5) 0.7778(5) 0.064(2) Uani 1 1 d . . . . .
O1AA O 0.1739(7) 0.7642(5) 0.6464(4) 0.073(2) Uani 1 1 d . . . . .
C2AA C 0.2529(10) 0.8519(7) 0.5111(5) 0.066(3) Uani 1 1 d . . . . .
H2AA H 0.201843 0.816141 0.505208 0.079 Uiso 1 1 calc R U . . .
H2AB H 0.221313 0.888787 0.484658 0.079 Uiso 1 1 calc R U . . .
O3AA O 0.5182(7) 0.7368(5) 0.7241(4) 0.076(3) Uani 1 1 d . . . . .
N1 N 0.3364(8) 0.6466(6) 0.6731(5) 0.067(3) Uani 1 1 d . . . . .
C6AA C -0.0040(11) 0.7461(8) 0.5965(7) 0.078(4) Uani 1 1 d . . . . .
C4AA C 0.4592(10) 0.9120(7) 0.5985(6) 0.058(3) Uani 1 1 d . . . . .
C9BA C 0.3500(13) 0.5133(9) 0.6966(8) 0.099(5) Uani 1 1 d . . . . .
H9BA H 0.353651 0.467866 0.703956 0.119 Uiso 1 1 calc R U . . .
C1 C 0.5393(11) 0.6885(8) 0.7640(6) 0.073(4) Uani 1 1 d . . . . .
C8AA C 0.2394(10) 0.7800(7) 0.7998(6) 0.067(3) Uani 1 1 d . . . . .
H8AA H 0.208876 0.758804 0.832959 0.080 Uiso 1 1 calc R U . . .
H8AB H 0.182471 0.790092 0.763614 0.080 Uiso 1 1 calc R U . . .
C9AA C 0.3452(10) 0.8299(7) 0.4869(6) 0.061(3) Uani 1 1 d . . . . .
C0BA C 0.4102(10) 0.7258(8) 0.8293(6) 0.075(4) Uani 1 1 d . . . . .
H0BA H 0.444502 0.768735 0.836237 0.090 Uiso 1 1 calc R U . . .
H0BB H 0.389464 0.713282 0.869353 0.090 Uiso 1 1 calc R U . . .
C1BA C 0.6375(10) 0.5837(8) 0.7950(6) 0.078(4) Uani 1 1 d . . . . .
H1BA H 0.686818 0.552344 0.788327 0.094 Uiso 1 1 calc R U . . .
C2BA C 0.3359(13) 0.9199(8) 0.9151(6) 0.086(4) Uani 1 1 d . . . . .
C3BA C 0.5164(11) 0.7847(7) 0.4356(6) 0.069(4) Uani 1 1 d . . . . .
H3BA H 0.575266 0.770972 0.420061 0.083 Uiso 1 1 calc R U . . .
C4BA C 0.3994(11) 0.7708(7) 0.5124(6) 0.067(3) Uani 1 1 d . . . . .
C6BA C -0.0910(13) 0.7640(9) 0.5545(7) 0.089(4) Uani 1 1 d . . . . .
H6BA H -0.147077 0.734478 0.544722 0.107 Uiso 1 1 calc R U . . .
C7BA C 0.0883(11) 0.7853(7) 0.6086(6) 0.067(3) Uani 1 1 d . . . . .
C8BA C 0.4608(11) 0.8368(8) 0.4105(6) 0.070(4) Uani 1 1 d . . . . .
C C 0.5921(11) 0.8383(8) 0.6342(6) 0.074(4) Uani 1 1 d . . . . .
H H 0.613187 0.797619 0.653310 0.089 Uiso 1 1 calc R U . . .
C2CA C 0.5795(10) 0.5764(7) 0.8421(6) 0.066(3) Uani 1 1 d . . . . .
C1CA C 0.3466(10) 0.9285(7) 0.5920(6) 0.068(3) Uani 1 1 d . . . . .
H1CA H 0.327818 0.960260 0.557020 0.081 Uiso 1 1 calc R U . . .
H1CB H 0.337397 0.950364 0.631465 0.081 Uiso 1 1 calc R U . . .
C3CA C 0.2585(11) 0.6699(7) 0.7658(6) 0.071(3) Uani 1 1 d . . . . .
H3CA H 0.185861 0.678261 0.745050 0.085 Uiso 1 1 calc R U . . .
H3CB H 0.258007 0.648840 0.807106 0.085 Uiso 1 1 calc R U . . .
N4CA N 0.2718(8) 0.8727(5) 0.5794(4) 0.060(2) Uani 1 1 d . . . . .
C5CA C 0.3920(11) 0.9412(7) 0.8166(6) 0.071(4) Uani 1 1 d . . . . .
C8CA C 0.2908(10) 0.8436(7) 0.8262(6) 0.066(3) Uani 1 1 d . . . . .
C3DA C -0.0992(11) 0.8268(9) 0.5246(6) 0.080(4) Uani 1 1 d . . . . .
C4DA C 0.3059(11) 0.6218(8) 0.7240(6) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.1699(10) 0.8955(7) 0.5952(6) 0.069(3) Uani 1 1 d . . . . .
H2A H 0.149736 0.936927 0.572784 0.082 Uiso 1 1 calc R U . . .
H2B H 0.181081 0.904404 0.641319 0.082 Uiso 1 1 calc R U . . .
N3 N 0.4923(8) 0.8560(6) 0.6274(5) 0.063(3) Uani 1 1 d . . . . .
C7AA C 0.3442(11) 0.8845(7) 0.7872(6) 0.068(3) Uani 1 1 d . . . . .
C5BA C 0.5079(10) 0.6200(7) 0.8537(6) 0.064(3) Uani 1 1 d . . . . .
H5BA H 0.471683 0.612560 0.886856 0.077 Uiso 1 1 calc R U . . .
C3AA C 0.5278(12) 0.9554(8) 0.5777(6) 0.079(4) Uani 1 1 d . . . . .
H3AA H 0.505108 0.996586 0.560410 0.095 Uiso 1 1 calc R U . . .
C0AA C 0.4844(10) 0.7513(7) 0.4854(6) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.3766(10) 0.8626(8) 0.4341(6) 0.073(4) Uani 1 1 d . . . . .
H4 H 0.341529 0.900390 0.415807 0.088 Uiso 1 1 calc R U . . .
C5 C 0.0797(10) 0.8469(7) 0.5776(6) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.3752(11) 0.6059(8) 0.6333(7) 0.075(4) Uani 1 1 d . . . . .
H7 H 0.397787 0.623023 0.597454 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3905(13) 0.9605(8) 0.8797(7) 0.089(4) Uani 1 1 d . . . . .
H8 H 0.424461 0.998848 0.897510 0.106 Uiso 1 1 calc R U . . .
C9 C 0.2907(12) 0.8615(8) 0.8905(6) 0.076(4) Uani 1 1 d . . . . .
H9 H 0.259821 0.833595 0.916550 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6308(12) 0.9357(9) 0.5833(7) 0.095(5) Uani 1 1 d . . . . .
H10 H 0.677587 0.961903 0.566175 0.114 Uiso 1 1 calc R U . . .
C12 C -0.0097(10) 0.8679(8) 0.5355(6) 0.070(3) Uani 1 1 d . . . . .
H12 H -0.010814 0.908546 0.514619 0.084 Uiso 1 1 calc R U . . .
C5AA C 0.3123(13) 0.5558(8) 0.7377(7) 0.094(5) Uani 1 1 d . . . . .
H5AA H 0.291488 0.539606 0.774501 0.113 Uiso 1 1 calc R U . . .
C1AA C 0.3815(14) 0.5408(9) 0.6449(8) 0.101(5) Uani 1 1 d . . . . .
H1AA H 0.408374 0.513430 0.616670 0.121 Uiso 1 1 calc R U . . .
Sm1 Sm 0.35304(5) 0.77549(4) 0.66427(3) 0.0623(3) Uani 1 1 d . . . . .
Br0A Br 0.49796(17) 0.88095(12) 0.33793(9) 0.1228(8) Uani 1 1 d . . . . .
C18 C 0.6651(12) 0.8773(9) 0.6143(7) 0.087(4) Uani 1 1 d . . . . .
H18 H 0.735690 0.865000 0.621359 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6185(11) 0.6404(8) 0.7582(7) 0.081(4) 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
Br C3DA 1.904(15) . ?
Br1 C0AA 1.904(13) . ?
Br2 C5CA 1.901(13) . ?
Br3 C14 1.905(13) . ?
Br4 C2CA 1.926(13) . ?
Br6 C6AA 1.902(16) . ?
Br7 C2BA 1.894(13) . ?
O0AA C4BA 1.299(14) . ?
O0AA Sm1 2.367(8) . ?
O2AA C7AA 1.286(14) . ?
O2AA Sm1 2.320(9) . ?
C0CA C5BA 1.396(18) . ?
C0CA C1 1.400(17) . ?
C0CA C0BA 1.484(19) . ?
N0AA C3CA 1.453(16) . ?
N0AA C8AA 1.480(16) . ?
N0AA C0BA 1.497(16) . ?
N0AA Sm1 2.691(9) . ?
O1AA C7BA 1.300(15) . ?
O1AA Sm1 2.286(9) . ?
C2AA C9AA 1.460(16) . ?
C2AA N4CA 1.473(14) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
O3AA C1 1.279(15) . ?
O3AA Sm1 2.386(9) . ?
N1 C4DA 1.316(15) . ?
N1 C7 1.342(16) . ?
N1 Sm1 2.619(11) . ?
C6AA C6BA 1.34(2) . ?
C6AA C7BA 1.414(19) . ?
C4AA N3 1.314(15) . ?
C4AA C3AA 1.381(17) . ?
C4AA C1CA 1.476(17) . ?
C9BA C1AA 1.36(2) . ?
C9BA C5AA 1.38(2) . ?
C9BA H9BA 0.9300 . ?
C1 C14 1.436(19) . ?
C8AA C8CA 1.501(18) . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C9AA C4 1.423(17) . ?
C9AA C4BA 1.432(18) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C1BA C2CA 1.367(18) . ?
C1BA C14 1.375(19) . ?
C1BA H1BA 0.9300 . ?
C2BA C9 1.37(2) . ?
C2BA C8 1.39(2) . ?
C3BA C8BA 1.322(18) . ?
C3BA C0AA 1.380(17) . ?
C3BA H3BA 0.9300 . ?
C4BA C0AA 1.393(17) . ?
C6BA C3DA 1.41(2) . ?
C6BA H6BA 0.9300 . ?
C7BA C5 1.399(19) . ?
C8BA C4 1.388(18) . ?
C8BA Br0A 1.915(12) . ?
C N3 1.321(16) . ?
C C18 1.360(19) . ?
C H 0.9300 . ?
C2CA C5BA 1.335(18) . ?
C1CA N4CA 1.475(16) . ?
C1CA H1CA 0.9700 . ?
C1CA H1CB 0.9700 . ?
C3CA C4DA 1.521(19) . ?
C3CA H3CA 0.9700 . ?
C3CA H3CB 0.9700 . ?
N4CA C2 1.497(15) . ?
N4CA Sm1 2.721(10) . ?
C5CA C7AA 1.386(19) . ?
C5CA C8 1.391(18) . ?
C8CA C9 1.404(17) . ?
C8CA C7AA 1.437(17) . ?
C3DA C12 1.406(19) . ?
C4DA C5AA 1.36(2) . ?
C2 C5 1.513(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N3 Sm1 2.656(10) . ?
C5BA H5BA 0.9300 . ?
C3AA C10 1.37(2) . ?
C3AA H3AA 0.9300 . ?
C4 H4 0.9300 . ?
C5 C12 1.376(17) . ?
C7 C1AA 1.33(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C18 1.38(2) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C5AA H5AA 0.9300 . ?
C1AA H1AA 0.9300 . ?
C18 H18 0.9300 . ?

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
C4BA O0AA Sm1 132.0(9) . . ?
C7AA O2AA Sm1 141.2(9) . . ?
C5BA C0CA C1 121.7(13) . . ?
C5BA C0CA C0BA 119.1(11) . . ?
C1 C0CA C0BA 119.2(12) . . ?
C3CA N0AA C8AA 107.3(10) . . ?
C3CA N0AA C0BA 110.4(11) . . ?
C8AA N0AA C0BA 109.6(10) . . ?
C3CA N0AA Sm1 107.3(7) . . ?
C8AA N0AA Sm1 109.0(7) . . ?
C0BA N0AA Sm1 113.0(7) . . ?
C7BA O1AA Sm1 141.2(8) . . ?
C9AA C2AA N4CA 116.3(10) . . ?
C9AA C2AA H2AA 108.2 . . ?
N4CA C2AA H2AA 108.2 . . ?
C9AA C2AA H2AB 108.2 . . ?
N4CA C2AA H2AB 108.2 . . ?
H2AA C2AA H2AB 107.4 . . ?
C1 O3AA Sm1 130.4(8) . . ?
C4DA N1 C7 119.2(13) . . ?
C4DA N1 Sm1 118.6(9) . . ?
C7 N1 Sm1 121.2(9) . . ?
C6BA C6AA C7BA 122.6(15) . . ?
C6BA C6AA Br6 118.4(12) . . ?
C7BA C6AA Br6 119.0(11) . . ?
N3 C4AA C3AA 121.5(13) . . ?
N3 C4AA C1CA 117.5(11) . . ?
C3AA C4AA C1CA 120.9(13) . . ?
C1AA C9BA C5AA 117.0(17) . . ?
C1AA C9BA H9BA 121.5 . . ?
C5AA C9BA H9BA 121.5 . . ?
O3AA C1 C0CA 124.4(13) . . ?
O3AA C1 C14 121.5(12) . . ?
C0CA C1 C14 114.1(13) . . ?
N0AA C8AA C8CA 113.5(11) . . ?
N0AA C8AA H8AA 108.9 . . ?
C8CA C8AA H8AA 108.9 . . ?
N0AA C8AA H8AB 108.9 . . ?
C8CA C8AA H8AB 108.9 . . ?
H8AA C8AA H8AB 107.7 . . ?
C4 C9AA C4BA 119.0(12) . . ?
C4 C9AA C2AA 121.0(12) . . ?
C4BA C9AA C2AA 119.8(11) . . ?
C0CA C0BA N0AA 115.3(12) . . ?
C0CA C0BA H0BA 108.4 . . ?
N0AA C0BA H0BA 108.4 . . ?
C0CA C0BA H0BB 108.4 . . ?
N0AA C0BA H0BB 108.4 . . ?
H0BA C0BA H0BB 107.5 . . ?
C2CA C1BA C14 115.9(14) . . ?
C2CA C1BA H1BA 122.0 . . ?
C14 C1BA H1BA 122.0 . . ?
C9 C2BA C8 121.9(13) . . ?
C9 C2BA Br7 118.5(12) . . ?
C8 C2BA Br7 119.3(13) . . ?
C8BA C3BA C0AA 118.0(13) . . ?
C8BA C3BA H3BA 121.0 . . ?
C0AA C3BA H3BA 121.0 . . ?
O0AA C4BA C0AA 122.0(13) . . ?
O0AA C4BA C9AA 121.2(12) . . ?
C0AA C4BA C9AA 116.7(12) . . ?
C6AA C6BA C3DA 121.2(16) . . ?
C6AA C6BA H6BA 119.4 . . ?
C3DA C6BA H6BA 119.4 . . ?
O1AA C7BA C5 123.8(13) . . ?
O1AA C7BA C6AA 120.9(13) . . ?
C5 C7BA C6AA 115.3(14) . . ?
C3BA C8BA C4 124.0(12) . . ?
C3BA C8BA Br0A 119.1(11) . . ?
C4 C8BA Br0A 116.9(11) . . ?
N3 C C18 122.3(15) . . ?
N3 C H 118.8 . . ?
C18 C H 118.8 . . ?
C5BA C2CA C1BA 124.4(13) . . ?
C5BA C2CA Br4 117.4(10) . . ?
C1BA C2CA Br4 118.1(11) . . ?
C4AA C1CA N4CA 116.4(12) . . ?
C4AA C1CA H1CA 108.2 . . ?
N4CA C1CA H1CA 108.2 . . ?
C4AA C1CA H1CB 108.2 . . ?
N4CA C1CA H1CB 108.2 . . ?
H1CA C1CA H1CB 107.3 . . ?
N0AA C3CA C4DA 115.1(10) . . ?
N0AA C3CA H3CA 108.5 . . ?
C4DA C3CA H3CA 108.5 . . ?
N0AA C3CA H3CB 108.5 . . ?
C4DA C3CA H3CB 108.5 . . ?
H3CA C3CA H3CB 107.5 . . ?
C1CA N4CA C2AA 111.6(9) . . ?
C1CA N4CA C2 107.5(10) . . ?
C2AA N4CA C2 109.0(9) . . ?
C1CA N4CA Sm1 106.2(7) . . ?
C2AA N4CA Sm1 113.9(8) . . ?
C2 N4CA Sm1 108.5(7) . . ?
C7AA C5CA C8 124.7(13) . . ?
C7AA C5CA Br2 118.3(10) . . ?
C8 C5CA Br2 116.9(12) . . ?
C9 C8CA C7AA 120.0(13) . . ?
C9 C8CA C8AA 119.5(12) . . ?
C7AA C8CA C8AA 120.4(11) . . ?
C12 C3DA C6BA 118.0(14) . . ?
C12 C3DA Br 119.2(13) . . ?
C6BA C3DA Br 122.6(12) . . ?
N1 C4DA C5AA 122.0(14) . . ?
N1 C4DA C3CA 116.9(13) . . ?
C5AA C4DA C3CA 121.0(13) . . ?
N4CA C2 C5 114.7(11) . . ?
N4CA C2 H2A 108.6 . . ?
C5 C2 H2A 108.6 . . ?
N4CA C2 H2B 108.6 . . ?
C5 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4AA N3 C 120.3(12) . . ?
C4AA N3 Sm1 119.0(8) . . ?
C N3 Sm1 120.6(9) . . ?
O2AA C7AA C5CA 122.0(12) . . ?
O2AA C7AA C8CA 121.9(13) . . ?
C5CA C7AA C8CA 116.1(12) . . ?
C2CA C5BA C0CA 119.3(12) . . ?
C2CA C5BA H5BA 120.4 . . ?
C0CA C5BA H5BA 120.4 . . ?
C10 C3AA C4AA 117.6(15) . . ?
C10 C3AA H3AA 121.2 . . ?
C4AA C3AA H3AA 121.2 . . ?
C3BA C0AA C4BA 123.7(13) . . ?
C3BA C0AA Br1 117.4(10) . . ?
C4BA C0AA Br1 118.8(10) . . ?
C8BA C4 C9AA 118.3(13) . . ?
C8BA C4 H4 120.9 . . ?
C9AA C4 H4 120.9 . . ?
C12 C5 C7BA 123.6(14) . . ?
C12 C5 C2 117.9(13) . . ?
C7BA C5 C2 118.4(12) . . ?
C1AA C7 N1 120.3(15) . . ?
C1AA C7 H7 119.9 . . ?
N1 C7 H7 119.9 . . ?
C2BA C8 C5CA 116.9(15) . . ?
C2BA C8 H8 121.5 . . ?
C5CA C8 H8 121.5 . . ?
C2BA C9 C8CA 120.2(14) . . ?
C2BA C9 H9 119.9 . . ?
C8CA C9 H9 119.9 . . ?
C3AA C10 C18 120.3(15) . . ?
C3AA C10 H10 119.9 . . ?
C18 C10 H10 119.9 . . ?
C5 C12 C3DA 119.0(15) . . ?
C5 C12 H12 120.5 . . ?
C3DA C12 H12 120.5 . . ?
C4DA C5AA C9BA 119.3(15) . . ?
C4DA C5AA H5AA 120.3 . . ?
C9BA C5AA H5AA 120.3 . . ?
C7 C1AA C9BA 122.2(17) . . ?
C7 C1AA H1AA 118.9 . . ?
C9BA C1AA H1AA 118.9 . . ?
O1AA Sm1 O2AA 92.6(3) . . ?
O1AA Sm1 O0AA 96.7(3) . . ?
O2AA Sm1 O0AA 144.0(3) . . ?
O1AA Sm1 O3AA 145.7(3) . . ?
O2AA Sm1 O3AA 93.9(3) . . ?
O0AA Sm1 O3AA 97.6(3) . . ?
O1AA Sm1 N1 79.5(3) . . ?
O2AA Sm1 N1 138.3(3) . . ?
O0AA Sm1 N1 77.7(3) . . ?
O3AA Sm1 N1 73.5(3) . . ?
O1AA Sm1 N3 137.6(3) . . ?
O2AA Sm1 N3 76.7(3) . . ?
O0AA Sm1 N3 73.1(3) . . ?
O3AA Sm1 N3 76.5(3) . . ?
N1 Sm1 N3 134.3(3) . . ?
O1AA Sm1 N0AA 75.1(3) . . ?
O2AA Sm1 N0AA 72.7(3) . . ?
O0AA Sm1 N0AA 143.3(3) . . ?
O3AA Sm1 N0AA 74.8(3) . . ?
N1 Sm1 N0AA 65.6(3) . . ?
N3 Sm1 N0AA 136.0(3) . . ?
O1AA Sm1 N4CA 73.6(3) . . ?
O2AA Sm1 N4CA 76.0(3) . . ?
O0AA Sm1 N4CA 73.5(3) . . ?
O3AA Sm1 N4CA 140.5(3) . . ?
N1 Sm1 N4CA 137.4(3) . . ?
N3 Sm1 N4CA 64.0(3) . . ?
N0AA Sm1 N4CA 134.1(3) . . ?
C C18 C10 117.7(15) . . ?
C C18 H18 121.2 . . ?
C10 C18 H18 121.2 . . ?
C1BA C14 C1 124.4(12) . . ?
C1BA C14 Br3 117.9(11) . . ?
C1 C14 Br3 117.7(10) . . ?

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
Sm1 O3AA C1 C0CA -49(2) . . . . ?
Sm1 O3AA C1 C14 130.1(12) . . . . ?
C5BA C0CA C1 O3AA 174.1(13) . . . . ?
C0BA C0CA C1 O3AA -6(2) . . . . ?
C5BA C0CA C1 C14 -5(2) . . . . ?
C0BA C0CA C1 C14 175.4(13) . . . . ?
C3CA N0AA C8AA C8CA 168.9(10) . . . . ?
C0BA N0AA C8AA C8CA 49.0(13) . . . . ?
Sm1 N0AA C8AA C8CA -75.2(11) . . . . ?
N4CA C2AA C9AA C4 -120.3(13) . . . . ?
N4CA C2AA C9AA C4BA 65.5(17) . . . . ?
C5BA C0CA C0BA N0AA -114.0(14) . . . . ?
C1 C0CA C0BA N0AA 65.6(17) . . . . ?
C3CA N0AA C0BA C0CA 58.3(14) . . . . ?
C8AA N0AA C0BA C0CA 176.3(11) . . . . ?
Sm1 N0AA C0BA C0CA -61.9(13) . . . . ?
Sm1 O0AA C4BA C0AA 124.1(12) . . . . ?
Sm1 O0AA C4BA C9AA -51.7(18) . . . . ?
C4 C9AA C4BA O0AA 179.6(12) . . . . ?
C2AA C9AA C4BA O0AA -6(2) . . . . ?
C4 C9AA C4BA C0AA 3.5(19) . . . . ?
C2AA C9AA C4BA C0AA 177.8(12) . . . . ?
C7BA C6AA C6BA C3DA -7(2) . . . . ?
Br6 C6AA C6BA C3DA 173.3(11) . . . . ?
Sm1 O1AA C7BA C5 -27(2) . . . . ?
Sm1 O1AA C7BA C6AA 153.2(11) . . . . ?
C6BA C6AA C7BA O1AA -175.1(13) . . . . ?
Br6 C6AA C7BA O1AA 4.8(18) . . . . ?
C6BA C6AA C7BA C5 5(2) . . . . ?
Br6 C6AA C7BA C5 -174.9(10) . . . . ?
C0AA C3BA C8BA C4 4(2) . . . . ?
C0AA C3BA C8BA Br0A -176.3(10) . . . . ?
C14 C1BA C2CA C5BA 0(2) . . . . ?
C14 C1BA C2CA Br4 175.6(11) . . . . ?
N3 C4AA C1CA N4CA -36.7(16) . . . . ?
C3AA C4AA C1CA N4CA 146.5(12) . . . . ?
C8AA N0AA C3CA C4DA 162.0(11) . . . . ?
C0BA N0AA C3CA C4DA -78.5(14) . . . . ?
Sm1 N0AA C3CA C4DA 45.0(13) . . . . ?
C4AA C1CA N4CA C2AA -78.2(13) . . . . ?
C4AA C1CA N4CA C2 162.4(10) . . . . ?
C4AA C1CA N4CA Sm1 46.4(11) . . . . ?
C9AA C2AA N4CA C1CA 59.7(15) . . . . ?
C9AA C2AA N4CA C2 178.3(11) . . . . ?
C9AA C2AA N4CA Sm1 -60.5(13) . . . . ?
N0AA C8AA C8CA C9 -119.6(13) . . . . ?
N0AA C8AA C8CA C7AA 57.3(16) . . . . ?
C6AA C6BA C3DA C12 6(2) . . . . ?
C6AA C6BA C3DA Br -179.1(11) . . . . ?
C7 N1 C4DA C5AA 0(2) . . . . ?
Sm1 N1 C4DA C5AA -168.7(11) . . . . ?
C7 N1 C4DA C3CA -177.6(12) . . . . ?
Sm1 N1 C4DA C3CA 13.8(15) . . . . ?
N0AA C3CA C4DA N1 -42.4(17) . . . . ?
N0AA C3CA C4DA C5AA 140.1(14) . . . . ?
C1CA N4CA C2 C5 173.1(10) . . . . ?
C2AA N4CA C2 C5 52.0(14) . . . . ?
Sm1 N4CA C2 C5 -72.5(10) . . . . ?
C3AA C4AA N3 C -3.7(19) . . . . ?
C1CA C4AA N3 C 179.5(11) . . . . ?
C3AA C4AA N3 Sm1 -179.3(9) . . . . ?
C1CA C4AA N3 Sm1 3.8(14) . . . . ?
C18 C N3 C4AA 3(2) . . . . ?
C18 C N3 Sm1 178.1(10) . . . . ?
Sm1 O2AA C7AA C5CA 149.5(11) . . . . ?
Sm1 O2AA C7AA C8CA -28(2) . . . . ?
C8 C5CA C7AA O2AA -178.0(13) . . . . ?
Br2 C5CA C7AA O2AA 2.8(19) . . . . ?
C8 C5CA C7AA C8CA -1(2) . . . . ?
Br2 C5CA C7AA C8CA -179.8(10) . . . . ?
C9 C8CA C7AA O2AA 176.4(12) . . . . ?
C8AA C8CA C7AA O2AA -1(2) . . . . ?
C9 C8CA C7AA C5CA -1(2) . . . . ?
C8AA C8CA C7AA C5CA -178.0(12) . . . . ?
C1BA C2CA C5BA C0CA 1(2) . . . . ?
Br4 C2CA C5BA C0CA -174.6(10) . . . . ?
C1 C0CA C5BA C2CA 2(2) . . . . ?
C0BA C0CA C5BA C2CA -178.6(13) . . . . ?
N3 C4AA C3AA C10 5(2) . . . . ?
C1CA C4AA C3AA C10 -177.9(13) . . . . ?
C8BA C3BA C0AA C4BA -2(2) . . . . ?
C8BA C3BA C0AA Br1 -178.9(11) . . . . ?
O0AA C4BA C0AA C3BA -177.6(13) . . . . ?
C9AA C4BA C0AA C3BA -2(2) . . . . ?
O0AA C4BA C0AA Br1 -1.1(19) . . . . ?
C9AA C4BA C0AA Br1 174.9(9) . . . . ?
C3BA C8BA C4 C9AA -2(2) . . . . ?
Br0A C8BA C4 C9AA 178.3(10) . . . . ?
C4BA C9AA C4 C8BA -1.7(19) . . . . ?
C2AA C9AA C4 C8BA -175.9(13) . . . . ?
O1AA C7BA C5 C12 177.2(12) . . . . ?
C6AA C7BA C5 C12 -3.2(19) . . . . ?
O1AA C7BA C5 C2 -7.9(19) . . . . ?
C6AA C7BA C5 C2 171.7(11) . . . . ?
N4CA C2 C5 C12 -121.5(12) . . . . ?
N4CA C2 C5 C7BA 63.3(15) . . . . ?
C4DA N1 C7 C1AA 1(2) . . . . ?
Sm1 N1 C7 C1AA 169.1(12) . . . . ?
C9 C2BA C8 C5CA 4(2) . . . . ?
Br7 C2BA C8 C5CA 177.8(11) . . . . ?
C7AA C5CA C8 C2BA -1(2) . . . . ?
Br2 C5CA C8 C2BA 178.5(11) . . . . ?
C8 C2BA C9 C8CA -5(2) . . . . ?
Br7 C2BA C9 C8CA -179.6(10) . . . . ?
C7AA C8CA C9 C2BA 4(2) . . . . ?
C8AA C8CA C9 C2BA -179.1(14) . . . . ?
C4AA C3AA C10 C18 -6(2) . . . . ?
C7BA C5 C12 C3DA 2.7(19) . . . . ?
C2 C5 C12 C3DA -172.2(11) . . . . ?
C6BA C3DA C12 C5 -3.8(18) . . . . ?
Br C3DA C12 C5 -179.0(9) . . . . ?
N1 C4DA C5AA C9BA -1(2) . . . . ?
C3CA C4DA C5AA C9BA 176.2(14) . . . . ?
C1AA C9BA C5AA C4DA 2(3) . . . . ?
N1 C7 C1AA C9BA 0(3) . . . . ?
C5AA C9BA C1AA C7 -1(3) . . . . ?
N3 C C18 C10 -3(2) . . . . ?
C3AA C10 C18 C 5(2) . . . . ?
C2CA C1BA C14 C1 -4(2) . . . . ?
C2CA C1BA C14 Br3 177.1(10) . . . . ?
O3AA C1 C14 C1BA -172.9(14) . . . . ?
C0CA C1 C14 C1BA 6(2) . . . . ?
O3AA C1 C14 Br3 6(2) . . . . ?
C0CA C1 C14 Br3 -174.7(10) . . . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.143



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

data_Dy
_database_code_depnum_ccdc_archive 'CCDC 2526623'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2026-04-15 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_vrf_THETM01_Dy                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal was poorly diffracting at higher bragg angles.
;
_vrf_PLAT342_Dy                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02711 Ang.  
RESPONSE: Crystal was poorly diffracting at higher bragg angles.
;
_vrf_PLAT910_Dy                  
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.15 Note  
RESPONSE: The missing reflections have theta values in the range 1.0 
and 2.9 deg. and therefore they either are masked by the beamstop 
or their intensities have overflowed.
;
_vrf_PLAT971_Dy                  
;
PROBLEM: Check Calcd Resid. Dens.  1.24Ang From Dy01            2.60 eA-3  
RESPONSE: It should be a ghost peak around the heavy atom Dy.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Br8 Dy N4 O4 + C6 H16 N'
_chemical_formula_sum            'C40 H28 Br8 Dy N4 O4 + C6 H16 N'
_chemical_formula_weight         1532.64

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9133(8)
_cell_length_b                   20.2301(10)
_cell_length_c                   20.8833(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.169(6)
_cell_angle_gamma                90
_cell_volume                     5352.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4460
_cell_measurement_theta_min      3.148
_cell_measurement_theta_max      22.500

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             2939
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    7.405
_shelx_estimated_absorpt_T_min   0.164
_shelx_estimated_absorpt_T_max   0.254
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.07308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40586
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.1581
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_full        22.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6967
_reflns_number_gt                4460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

Diffuse electron density was treated using the SQUEEZE routine in PLATON. 
A total of 243 electrons per unit cell (61 electrons per asymmetric unit) 
were found in solvent-accessible voids. This corresponds to approximately 
one triethylammonium cation per asymmetric unit. The contribution of this 
species has been included in the chemical formula, formula weight, F(000), 
and density.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1266P)²+43.1023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6967
_refine_ls_number_parameters     515
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2348
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Dy01 Dy 0.14819(6) 0.22574(4) 0.33517(4) 0.0729(4) Uani 1 1 d . . . . .
Br02 Br 0.72307(16) 0.15051(15) 0.52973(11) 0.1206(9) Uani 1 1 d . . . . .
Br03 Br 0.0358(2) 0.00635(11) 0.23545(11) 0.1156(8) Uani 1 1 d . . . . .
Br04 Br -0.0658(2) 0.32261(12) 0.47905(12) 0.1173(8) Uani 1 1 d . . . . .
Br05 Br -0.09961(19) 0.50215(11) 0.10500(14) 0.1239(9) Uani 1 1 d . . . . .
Br06 Br 0.4993(2) 0.34160(13) 0.35672(13) 0.1266(9) Uani 1 1 d . . . . .
Br07 Br -0.19931(19) 0.34364(15) 0.30724(13) 0.1337(10) Uani 1 1 d . . . . .
Br08 Br 0.0069(2) 0.11936(15) 0.66376(13) 0.1396(10) Uani 1 1 d . . . . .
Br09 Br 0.1654(3) 0.05711(14) -0.00306(11) 0.1542(12) Uani 1 1 d . . . . .
O00A O 0.1303(9) 0.2603(6) 0.4384(6) 0.082(3) Uani 1 1 d . . . . .
O00B O 0.3251(9) 0.2389(6) 0.3524(5) 0.082(3) Uani 1 1 d . . . . .
O00C O 0.1509(9) 0.1359(5) 0.2720(5) 0.077(3) Uani 1 1 d . . . . .
O00D O -0.0116(9) 0.2634(6) 0.2781(6) 0.088(3) Uani 1 1 d . . . . .
N00E N 0.1908(11) 0.2675(7) 0.2229(6) 0.073(3) Uani 1 1 d . . . . .
N00F N 0.1642(11) 0.3532(6) 0.3276(7) 0.077(3) Uani 1 1 d . . . . .
N00G N 0.2314(10) 0.1309(7) 0.4185(6) 0.072(3) Uani 1 1 d . . . . .
C00H C 0.2112(13) 0.1579(9) 0.1716(8) 0.075(4) Uani 1 1 d . . . . .
C00I C 0.4121(14) 0.2171(9) 0.3907(7) 0.073(4) Uani 1 1 d . . . . .
N00J N 0.0108(11) 0.1484(7) 0.3709(6) 0.074(3) Uani 1 1 d . . . . .
C00K C 0.1007(13) 0.2299(9) 0.4855(8) 0.075(4) Uani 1 1 d . . . . .
C00L C 0.1559(13) 0.1743(9) 0.5126(7) 0.075(4) Uani 1 1 d . . . . .
C00M C 0.5014(14) 0.2588(9) 0.4005(9) 0.083(4) Uani 1 1 d . . . . .
C00N C 0.1077(14) 0.0597(8) 0.1837(8) 0.078(4) Uani 1 1 d . . . . .
C00O C 0.5115(14) 0.1344(10) 0.4615(8) 0.085(4) Uani 1 1 d . . . . .
H00O H 0.516016 0.092412 0.479875 0.102 Uiso 1 1 calc R U . . .
C00P C 0.2634(14) 0.2197(9) 0.1997(8) 0.080(4) Uani 1 1 d . . . . .
H00A H 0.319472 0.208222 0.236065 0.096 Uiso 1 1 calc R U . . .
H00B H 0.295631 0.241127 0.166892 0.096 Uiso 1 1 calc R U . . .
C00Q C 0.0421(14) 0.1629(11) 0.5917(8) 0.086(5) Uani 1 1 d . . . . .
C00R C 0.1280(14) 0.1367(10) 0.5659(8) 0.088(5) Uani 1 1 d . . . . .
H00R H 0.163394 0.098336 0.581969 0.106 Uiso 1 1 calc R U . . .
C00S C 0.2447(14) 0.3294(9) 0.2340(9) 0.088(5) Uani 1 1 d . . . . .
H00C H 0.243866 0.350690 0.192297 0.106 Uiso 1 1 calc R U . . .
H00D H 0.317776 0.321194 0.254050 0.106 Uiso 1 1 calc R U . . .
C00T C 0.0936(14) 0.2735(9) 0.1712(7) 0.079(4) Uani 1 1 d . . . . .
H00E H 0.059016 0.230695 0.165761 0.095 Uiso 1 1 calc R U . . .
H00F H 0.114503 0.284408 0.130335 0.095 Uiso 1 1 calc R U . . .
C00U C 0.0160(14) 0.2491(9) 0.5133(8) 0.081(5) Uani 1 1 d . . . . .
C00V C 0.1551(13) 0.1194(8) 0.2127(8) 0.075(4) Uani 1 1 d . . . . .
C00W C -0.0068(13) 0.3793(8) 0.1451(8) 0.076(4) Uani 1 1 d . . . . .
H00W H 0.030882 0.386630 0.112051 0.091 Uiso 1 1 calc R U . . .
C00X C 0.0137(13) 0.3247(9) 0.1843(8) 0.078(4) Uani 1 1 d . . . . .
C00Y C 0.5938(16) 0.2412(10) 0.4428(9) 0.093(5) Uani 1 1 d . . . . .
H00Y H 0.651126 0.269898 0.450136 0.111 Uiso 1 1 calc R U . . .
C00Z C 0.4209(14) 0.1582(10) 0.4205(8) 0.083(4) Uani 1 1 d . . . . .
C010 C 0.0474(14) 0.0918(9) 0.4015(9) 0.084(4) Uani 1 1 d . . . . .
C011 C -0.0826(13) 0.4226(8) 0.1547(9) 0.077(4) Uani 1 1 d . . . . .
C012 C -0.0374(12) 0.3094(9) 0.2382(8) 0.076(4) Uani 1 1 d . . . . .
C013 C 0.3339(13) 0.1084(9) 0.4027(8) 0.082(4) Uani 1 1 d . . . . .
H01A H 0.323795 0.099221 0.356287 0.099 Uiso 1 1 calc R U . . .
H01B H 0.354936 0.067458 0.425800 0.099 Uiso 1 1 calc R U . . .
C014 C -0.0101(14) 0.2153(9) 0.5657(9) 0.086(5) Uani 1 1 d . . . . .
H014 H -0.066795 0.230292 0.583265 0.104 Uiso 1 1 calc R U . . .
C015 C 0.2543(14) 0.1519(9) 0.4882(8) 0.084(5) Uani 1 1 d . . . . .
H01C H 0.304814 0.187932 0.493410 0.101 Uiso 1 1 calc R U . . .
H01D H 0.286383 0.115345 0.514931 0.101 Uiso 1 1 calc R U . . .
C016 C 0.1588(13) 0.0726(9) 0.4063(9) 0.082(4) Uani 1 1 d . . . . .
H01E H 0.167121 0.051137 0.366051 0.098 Uiso 1 1 calc R U . . .
H01F H 0.178198 0.041024 0.441542 0.098 Uiso 1 1 calc R U . . .
C017 C 0.1245(17) 0.3951(11) 0.3678(10) 0.103(6) Uani 1 1 d . . . . .
H017 H 0.102379 0.377665 0.404116 0.124 Uiso 1 1 calc R U . . .
C018 C 0.5999(14) 0.1823(10) 0.4731(9) 0.088(5) Uani 1 1 d . . . . .
C019 C 0.2126(15) 0.1396(9) 0.1098(8) 0.085(5) Uani 1 1 d . . . . .
H019 H 0.247961 0.165605 0.084261 0.102 Uiso 1 1 calc R U . . .
C01A C 0.1118(16) 0.0433(9) 0.1216(9) 0.093(5) Uani 1 1 d . . . . .
H01G H 0.079558 0.004290 0.104470 0.112 Uiso 1 1 calc R U . . .
C01B C -0.0871(14) 0.1649(10) 0.3640(8) 0.085(5) Uani 1 1 d . . . . .
H01H H -0.110270 0.204897 0.344489 0.102 Uiso 1 1 calc R U . . .
C01C C 0.1988(15) 0.3746(10) 0.2758(9) 0.091(5) Uani 1 1 d . . . . .
C01D C -0.0244(15) 0.0490(9) 0.4205(9) 0.092(5) Uani 1 1 d . . . . .
H01I H -0.000209 0.008344 0.438088 0.110 Uiso 1 1 calc R U . . .
C01E C -0.1171(15) 0.3566(10) 0.2431(9) 0.094(5) Uani 1 1 d . . . . .
C01F C 0.1608(17) 0.0812(9) 0.0832(8) 0.091(5) Uani 1 1 d . . . . .
C01G C 0.1541(17) 0.4835(11) 0.3073(12) 0.112(6) Uani 1 1 d . . . . .
H01J H 0.156191 0.529165 0.302383 0.134 Uiso 1 1 calc R U . . .
C01H C -0.1607(15) 0.1214(11) 0.3865(9) 0.094(5) Uani 1 1 d . . . . .
H01K H -0.231469 0.132984 0.381692 0.113 Uiso 1 1 calc R U . . .
C01I C 0.1885(16) 0.4459(10) 0.2648(10) 0.098(5) Uani 1 1 d . . . . .
H01L H 0.206283 0.464550 0.227714 0.118 Uiso 1 1 calc R U . . .
C01J C 0.1162(17) 0.4587(10) 0.3576(10) 0.104(6) Uani 1 1 d . . . . .
H01M H 0.084918 0.485835 0.384304 0.125 Uiso 1 1 calc R U . . .
C01K C -0.1249(16) 0.0629(11) 0.4150(10) 0.103(6) Uani 1 1 d . . . . .
H01N H -0.170438 0.033780 0.430112 0.123 Uiso 1 1 calc R U . . .
C01L C -0.1387(14) 0.4134(10) 0.2034(9) 0.095(5) Uani 1 1 d . . . . .
H01O H -0.189571 0.443786 0.210177 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O00C 2.250(10) . ?
Dy01 O00B 2.258(12) . ?
Dy01 O00D 2.304(11) . ?
Dy01 O00A 2.320(11) . ?
Dy01 N00J 2.582(13) . ?
Dy01 N00F 2.594(12) . ?
Dy01 N00E 2.648(12) . ?
Dy01 N00G 2.672(13) . ?
Br02 C018 1.901(19) . ?
Br03 C00N 1.892(16) . ?
Br04 C00U 1.884(18) . ?
Br05 C011 1.904(16) . ?
Br06 C00M 1.907(19) . ?
Br07 C01E 1.881(18) . ?
Br08 C00Q 1.873(17) . ?
Br09 C01F 1.879(17) . ?
O00A C00K 1.280(18) . ?
O00B C00I 1.32(2) . ?
O00C C00V 1.294(18) . ?
O00D C012 1.250(19) . ?
N00E C00S 1.43(2) . ?
N00E C00P 1.49(2) . ?
N00E C00T 1.49(2) . ?
N00F C01C 1.32(2) . ?
N00F C017 1.36(2) . ?
N00G C015 1.492(19) . ?
N00G C016 1.50(2) . ?
N00G C013 1.495(19) . ?
C00H C019 1.35(2) . ?
C00H C00V 1.45(2) . ?
C00H C00P 1.49(2) . ?
C00I C00Z 1.34(2) . ?
C00I C00M 1.41(2) . ?
N00J C01B 1.29(2) . ?
N00J C010 1.35(2) . ?
C00K C00L 1.39(2) . ?
C00K C00U 1.39(2) . ?
C00L C00R 1.45(2) . ?
C00L C015 1.53(2) . ?
C00M C00Y 1.39(2) . ?
C00N C01A 1.35(2) . ?
C00N C00V 1.43(2) . ?
C00O C00Z 1.39(2) . ?
C00O C018 1.48(3) . ?
C00O H00O 0.9300 . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q C014 1.32(2) . ?
C00Q C00R 1.43(2) . ?
C00R H00R 0.9300 . ?
C00S C01C 1.47(2) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00T C00X 1.52(2) . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C00U C014 1.39(2) . ?
C00W C011 1.36(2) . ?
C00W C00X 1.37(2) . ?
C00W H00W 0.9300 . ?
C00X C012 1.44(2) . ?
C00Y C018 1.34(3) . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.50(2) . ?
C010 C01D 1.38(2) . ?
C010 C016 1.47(2) . ?
C011 C01L 1.37(2) . ?
C012 C01E 1.42(2) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C014 H014 0.9300 . ?
C015 H01C 0.9700 . ?
C015 H01D 0.9700 . ?
C016 H01E 0.9700 . ?
C016 H01F 0.9700 . ?
C017 C01J 1.30(3) . ?
C017 H017 0.9300 . ?
C019 C01F 1.42(3) . ?
C019 H019 0.9300 . ?
C01A C01F 1.35(2) . ?
C01A H01G 0.9300 . ?
C01B C01H 1.44(2) . ?
C01B H01H 0.9300 . ?
C01C C01I 1.46(3) . ?
C01D C01K 1.31(2) . ?
C01D H01I 0.9300 . ?
C01E C01L 1.41(3) . ?
C01G C01I 1.31(3) . ?
C01G C01J 1.34(3) . ?
C01G H01J 0.9300 . ?
C01H C01K 1.36(3) . ?
C01H H01K 0.9300 . ?
C01I H01L 0.9300 . ?
C01J H01M 0.9300 . ?
C01K H01N 0.9300 . ?
C01L H01O 0.9300 . ?

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
O00C Dy01 O00B 93.3(4) . . ?
O00C Dy01 O00D 94.5(4) . . ?
O00B Dy01 O00D 145.1(4) . . ?
O00C Dy01 O00A 143.5(4) . . ?
O00B Dy01 O00A 95.5(4) . . ?
O00D Dy01 O00A 98.1(4) . . ?
O00C Dy01 N00J 76.7(4) . . ?
O00B Dy01 N00J 139.1(4) . . ?
O00D Dy01 N00J 75.7(4) . . ?
O00A Dy01 N00J 73.5(4) . . ?
O00C Dy01 N00F 139.1(4) . . ?
O00B Dy01 N00F 78.6(4) . . ?
O00D Dy01 N00F 73.4(4) . . ?
O00A Dy01 N00F 77.3(4) . . ?
N00J Dy01 N00F 133.4(4) . . ?
O00C Dy01 N00E 73.1(4) . . ?
O00B Dy01 N00E 74.1(4) . . ?
O00D Dy01 N00E 75.8(4) . . ?
O00A Dy01 N00E 143.3(4) . . ?
N00J Dy01 N00E 136.2(4) . . ?
N00F Dy01 N00E 66.2(4) . . ?
O00C Dy01 N00G 75.6(4) . . ?
O00B Dy01 N00G 73.4(4) . . ?
O00D Dy01 N00G 141.4(4) . . ?
O00A Dy01 N00G 73.2(4) . . ?
N00J Dy01 N00G 65.7(4) . . ?
N00F Dy01 N00G 136.6(4) . . ?
N00E Dy01 N00G 132.8(4) . . ?
C00K O00A Dy01 131.9(11) . . ?
C00I O00B Dy01 140.5(10) . . ?
C00V O00C Dy01 141.1(10) . . ?
C012 O00D Dy01 133.4(11) . . ?
C00S N00E C00P 107.7(13) . . ?
C00S N00E C00T 111.2(14) . . ?
C00P N00E C00T 108.2(12) . . ?
C00S N00E Dy01 108.3(10) . . ?
C00P N00E Dy01 109.4(9) . . ?
C00T N00E Dy01 112.1(9) . . ?
C01C N00F C017 121.9(16) . . ?
C01C N00F Dy01 114.8(12) . . ?
C017 N00F Dy01 122.5(12) . . ?
C015 N00G C016 112.9(12) . . ?
C015 N00G C013 106.6(12) . . ?
C016 N00G C013 105.9(13) . . ?
C015 N00G Dy01 114.2(10) . . ?
C016 N00G Dy01 107.2(9) . . ?
C013 N00G Dy01 109.7(9) . . ?
C019 C00H C00V 121.3(17) . . ?
C019 C00H C00P 121.4(16) . . ?
C00V C00H C00P 117.3(14) . . ?
O00B C00I C00Z 124.3(16) . . ?
O00B C00I C00M 117.6(16) . . ?
C00Z C00I C00M 118.1(18) . . ?
C01B N00J C010 121.2(15) . . ?
C01B N00J Dy01 121.7(12) . . ?
C010 N00J Dy01 116.9(11) . . ?
O00A C00K C00L 119.7(15) . . ?
O00A C00K C00U 124.3(17) . . ?
C00L C00K C00U 116.0(15) . . ?
C00K C00L C00R 123.5(16) . . ?
C00K C00L C015 119.9(15) . . ?
C00R C00L C015 116.6(16) . . ?
C00Y C00M C00I 121.2(18) . . ?
C00Y C00M Br06 117.5(14) . . ?
C00I C00M Br06 121.4(14) . . ?
C01A C00N C00V 121.3(16) . . ?
C01A C00N Br03 121.6(14) . . ?
C00V C00N Br03 117.1(12) . . ?
C00Z C00O C018 113.8(18) . . ?
C00Z C00O H00O 123.1 . . ?
C018 C00O H00O 123.1 . . ?
N00E C00P C00H 114.0(13) . . ?
N00E C00P H00A 108.8 . . ?
C00H C00P H00A 108.8 . . ?
N00E C00P H00B 108.8 . . ?
C00H C00P H00B 108.8 . . ?
H00A C00P H00B 107.6 . . ?
C014 C00Q C00R 121.1(16) . . ?
C014 C00Q Br08 121.7(15) . . ?
C00R C00Q Br08 117.2(14) . . ?
C00Q C00R C00L 115.0(17) . . ?
C00Q C00R H00R 122.5 . . ?
C00L C00R H00R 122.5 . . ?
N00E C00S C01C 113.8(14) . . ?
N00E C00S H00C 108.8 . . ?
C01C C00S H00C 108.8 . . ?
N00E C00S H00D 108.8 . . ?
C01C C00S H00D 108.8 . . ?
H00C C00S H00D 107.7 . . ?
N00E C00T C00X 115.4(13) . . ?
N00E C00T H00E 108.4 . . ?
C00X C00T H00E 108.4 . . ?
N00E C00T H00F 108.4 . . ?
C00X C00T H00F 108.4 . . ?
H00E C00T H00F 107.5 . . ?
C014 C00U C00K 121.6(17) . . ?
C014 C00U Br04 119.0(14) . . ?
C00K C00U Br04 119.4(13) . . ?
O00C C00V C00N 121.8(15) . . ?
O00C C00V C00H 123.0(15) . . ?
C00N C00V C00H 115.1(15) . . ?
C011 C00W C00X 119.6(16) . . ?
C011 C00W H00W 120.2 . . ?
C00X C00W H00W 120.2 . . ?
C00W C00X C012 125.1(17) . . ?
C00W C00X C00T 120.0(15) . . ?
C012 C00X C00T 114.9(15) . . ?
C018 C00Y C00M 119.4(19) . . ?
C018 C00Y H00Y 120.3 . . ?
C00M C00Y H00Y 120.3 . . ?
C00I C00Z C00O 125.3(18) . . ?
C00I C00Z C013 119.3(17) . . ?
C00O C00Z C013 114.8(17) . . ?
N00J C010 C01D 118.3(17) . . ?
N00J C010 C016 120.2(15) . . ?
C01D C010 C016 121.1(17) . . ?
C00W C011 C01L 121.5(17) . . ?
C00W C011 Br05 118.4(13) . . ?
C01L C011 Br05 119.8(14) . . ?
O00D C012 C01E 123.7(15) . . ?
O00D C012 C00X 125.2(16) . . ?
C01E C012 C00X 111.0(16) . . ?
N00G C013 C00Z 113.1(15) . . ?
N00G C013 H01A 108.9 . . ?
C00Z C013 H01A 108.9 . . ?
N00G C013 H01B 108.9 . . ?
C00Z C013 H01B 108.9 . . ?
H01A C013 H01B 107.8 . . ?
C00Q C014 C00U 122.6(18) . . ?
C00Q C014 H014 118.7 . . ?
C00U C014 H014 118.7 . . ?
N00G C015 C00L 113.0(14) . . ?
N00G C015 H01C 109.0 . . ?
C00L C015 H01C 109.0 . . ?
N00G C015 H01D 109.0 . . ?
C00L C015 H01D 109.0 . . ?
H01C C015 H01D 107.8 . . ?
C010 C016 N00G 112.0(14) . . ?
C010 C016 H01E 109.2 . . ?
N00G C016 H01E 109.2 . . ?
C010 C016 H01F 109.2 . . ?
N00G C016 H01F 109.2 . . ?
H01E C016 H01F 107.9 . . ?
C01J C017 N00F 123(2) . . ?
C01J C017 H017 118.6 . . ?
N00F C017 H017 118.6 . . ?
C00Y C018 C00O 122.0(18) . . ?
C00Y C018 Br02 123.9(16) . . ?
C00O C018 Br02 114.0(15) . . ?
C00H C019 C01F 120.8(17) . . ?
C00H C019 H019 119.6 . . ?
C01F C019 H019 119.6 . . ?
C01F C01A C00N 122.7(18) . . ?
C01F C01A H01G 118.7 . . ?
C00N C01A H01G 118.7 . . ?
N00J C01B C01H 120.1(18) . . ?
N00J C01B H01H 119.9 . . ?
C01H C01B H01H 119.9 . . ?
N00F C01C C00S 121.5(17) . . ?
N00F C01C C01I 114.6(18) . . ?
C00S C01C C01I 123.9(17) . . ?
C01K C01D C010 123(2) . . ?
C01K C01D H01I 118.4 . . ?
C010 C01D H01I 118.4 . . ?
C012 C01E C01L 124.6(17) . . ?
C012 C01E Br07 118.3(13) . . ?
C01L C01E Br07 117.1(14) . . ?
C01A C01F C019 118.8(16) . . ?
C01A C01F Br09 121.8(15) . . ?
C019 C01F Br09 119.5(14) . . ?
C01I C01G C01J 122(2) . . ?
C01I C01G H01J 118.8 . . ?
C01J C01G H01J 118.8 . . ?
C01K C01H C01B 118.9(18) . . ?
C01K C01H H01K 120.6 . . ?
C01B C01H H01K 120.6 . . ?
C01G C01I C01C 120(2) . . ?
C01G C01I H01L 120.0 . . ?
C01C C01I H01L 120.0 . . ?
C017 C01J C01G 118(2) . . ?
C017 C01J H01M 121.1 . . ?
C01G C01J H01M 121.1 . . ?
C01D C01K C01H 118(2) . . ?
C01D C01K H01N 121.0 . . ?
C01H C01K H01N 121.0 . . ?
C011 C01L C01E 118.2(18) . . ?
C011 C01L H01O 120.9 . . ?
C01E C01L H01O 120.9 . . ?

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
Dy01 O00B C00I C00Z 26(3) . . . . ?
Dy01 O00B C00I C00M -154.5(12) . . . . ?
Dy01 O00A C00K C00L 59(2) . . . . ?
Dy01 O00A C00K C00U -121.8(17) . . . . ?
O00A C00K C00L C00R -179.8(15) . . . . ?
C00U C00K C00L C00R 1(3) . . . . ?
O00A C00K C00L C015 3(2) . . . . ?
C00U C00K C00L C015 -176.3(15) . . . . ?
O00B C00I C00M C00Y 176.4(15) . . . . ?
C00Z C00I C00M C00Y -4(2) . . . . ?
O00B C00I C00M Br06 -3(2) . . . . ?
C00Z C00I C00M Br06 176.7(12) . . . . ?
C00S N00E C00P C00H -166.7(14) . . . . ?
C00T N00E C00P C00H -46.4(17) . . . . ?
Dy01 N00E C00P C00H 75.9(14) . . . . ?
C019 C00H C00P N00E 121.2(17) . . . . ?
C00V C00H C00P N00E -57(2) . . . . ?
C014 C00Q C00R C00L 4(3) . . . . ?
Br08 C00Q C00R C00L -176.6(12) . . . . ?
C00K C00L C00R C00Q -3(3) . . . . ?
C015 C00L C00R C00Q 174.0(16) . . . . ?
C00P N00E C00S C01C -161.6(15) . . . . ?
C00T N00E C00S C01C 80.1(18) . . . . ?
Dy01 N00E C00S C01C -43.4(18) . . . . ?
C00S N00E C00T C00X -57.3(18) . . . . ?
C00P N00E C00T C00X -175.3(13) . . . . ?
Dy01 N00E C00T C00X 64.0(16) . . . . ?
O00A C00K C00U C014 -177.8(16) . . . . ?
C00L C00K C00U C014 1(3) . . . . ?
O00A C00K C00U Br04 2(2) . . . . ?
C00L C00K C00U Br04 -178.7(12) . . . . ?
Dy01 O00C C00V C00N -150.2(13) . . . . ?
Dy01 O00C C00V C00H 32(3) . . . . ?
C01A C00N C00V O00C 179.4(17) . . . . ?
Br03 C00N C00V O00C 1(2) . . . . ?
C01A C00N C00V C00H -3(3) . . . . ?
Br03 C00N C00V C00H 178.8(12) . . . . ?
C019 C00H C00V O00C -179.1(16) . . . . ?
C00P C00H C00V O00C -1(2) . . . . ?
C019 C00H C00V C00N 3(2) . . . . ?
C00P C00H C00V C00N -178.9(15) . . . . ?
C011 C00W C00X C012 -2(3) . . . . ?
C011 C00W C00X C00T 176.0(15) . . . . ?
N00E C00T C00X C00W 114.3(17) . . . . ?
N00E C00T C00X C012 -68(2) . . . . ?
C00I C00M C00Y C018 2(3) . . . . ?
Br06 C00M C00Y C018 -177.8(13) . . . . ?
O00B C00I C00Z C00O -179.4(15) . . . . ?
C00M C00I C00Z C00O 1(3) . . . . ?
O00B C00I C00Z C013 10(2) . . . . ?
C00M C00I C00Z C013 -170.2(14) . . . . ?
C018 C00O C00Z C00I 3(2) . . . . ?
C018 C00O C00Z C013 174.2(13) . . . . ?
C01B N00J C010 C01D 5(3) . . . . ?
Dy01 N00J C010 C01D -179.2(13) . . . . ?
C01B N00J C010 C016 177.4(16) . . . . ?
Dy01 N00J C010 C016 -7(2) . . . . ?
C00X C00W C011 C01L 1(3) . . . . ?
C00X C00W C011 Br05 173.9(13) . . . . ?
Dy01 O00D C012 C01E -130.4(16) . . . . ?
Dy01 O00D C012 C00X 45(3) . . . . ?
C00W C00X C012 O00D -172.4(17) . . . . ?
C00T C00X C012 O00D 9(3) . . . . ?
C00W C00X C012 C01E 3(3) . . . . ?
C00T C00X C012 C01E -174.7(15) . . . . ?
C015 N00G C013 C00Z -51.9(17) . . . . ?
C016 N00G C013 C00Z -172.5(13) . . . . ?
Dy01 N00G C013 C00Z 72.1(14) . . . . ?
C00I C00Z C013 N00G -63.4(19) . . . . ?
C00O C00Z C013 N00G 124.9(15) . . . . ?
C00R C00Q C014 C00U -2(3) . . . . ?
Br08 C00Q C014 C00U 178.6(14) . . . . ?
C00K C00U C014 C00Q -1(3) . . . . ?
Br04 C00U C014 C00Q 178.9(15) . . . . ?
C016 N00G C015 C00L -62.2(19) . . . . ?
C013 N00G C015 C00L -178.1(14) . . . . ?
Dy01 N00G C015 C00L 60.7(16) . . . . ?
C00K C00L C015 N00G -64(2) . . . . ?
C00R C00L C015 N00G 118.5(16) . . . . ?
N00J C010 C016 N00G 39(2) . . . . ?
C01D C010 C016 N00G -149.5(16) . . . . ?
C015 N00G C016 C010 79.9(18) . . . . ?
C013 N00G C016 C010 -163.7(14) . . . . ?
Dy01 N00G C016 C010 -46.7(15) . . . . ?
C01C N00F C017 C01J 1(3) . . . . ?
Dy01 N00F C017 C01J -168.1(17) . . . . ?
C00M C00Y C018 C00O 2(3) . . . . ?
C00M C00Y C018 Br02 177.7(13) . . . . ?
C00Z C00O C018 C00Y -4(2) . . . . ?
C00Z C00O C018 Br02 179.3(11) . . . . ?
C00V C00H C019 C01F -1(3) . . . . ?
C00P C00H C019 C01F -178.9(16) . . . . ?
C00V C00N C01A C01F 0(3) . . . . ?
Br03 C00N C01A C01F 178.7(15) . . . . ?
C010 N00J C01B C01H -3(3) . . . . ?
Dy01 N00J C01B C01H -177.9(12) . . . . ?
C017 N00F C01C C00S 177.9(18) . . . . ?
Dy01 N00F C01C C00S -12(2) . . . . ?
C017 N00F C01C C01I -1(3) . . . . ?
Dy01 N00F C01C C01I 168.7(13) . . . . ?
N00E C00S C01C N00F 40(3) . . . . ?
N00E C00S C01C C01I -140.6(18) . . . . ?
N00J C010 C01D C01K -6(3) . . . . ?
C016 C010 C01D C01K -177.5(19) . . . . ?
O00D C012 C01E C01L 172.0(19) . . . . ?
C00X C012 C01E C01L -4(3) . . . . ?
O00D C012 C01E Br07 -7(3) . . . . ?
C00X C012 C01E Br07 176.6(13) . . . . ?
C00N C01A C01F C019 2(3) . . . . ?
C00N C01A C01F Br09 179.9(15) . . . . ?
C00H C019 C01F C01A -1(3) . . . . ?
C00H C019 C01F Br09 -179.6(14) . . . . ?
N00J C01B C01H C01K 0(3) . . . . ?
C01J C01G C01I C01C -8(4) . . . . ?
N00F C01C C01I C01G 5(3) . . . . ?
C00S C01C C01I C01G -175(2) . . . . ?
N00F C017 C01J C01G -4(3) . . . . ?
C01I C01G C01J C017 7(4) . . . . ?
C010 C01D C01K C01H 3(3) . . . . ?
C01B C01H C01K C01D 0(3) . . . . ?
C00W C011 C01L C01E -1(3) . . . . ?
Br05 C011 C01L C01E -174.4(15) . . . . ?
C012 C01E C01L C011 3(3) . . . . ?
Br07 C01E C01L C011 -177.5(14) . . . . ?

_refine_diff_density_max         2.478
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.157




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

data_Gd
_database_code_depnum_ccdc_archive 'CCDC 2526624'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2026-04-15 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_Gd                  
;
PROBLEM: Atom C17             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: possible additional disorder which was not further treated
;
_vrf_PLAT910_Gd                  
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.23 Note  
RESPONSE: The missing reflections have a theta value in the range 1.0 and 2.9 deg.
and therefore they either are masked by the beamstop or their 
intensities have overflown.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 Br8 Gd N5 O5'
_chemical_formula_weight         1545.41

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.763(3)
_cell_length_b                   19.803(3)
_cell_length_c                   22.210(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.170(3)
_cell_angle_gamma                90
_cell_volume                     10338(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12961
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      25.500

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             5928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    7.516
_shelx_estimated_absorpt_T_min   0.197
_shelx_estimated_absorpt_T_max   0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            215117
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19206
_reflns_number_gt                12961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+67.2127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19206
_refine_ls_number_parameters     1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.08930(2) 0.29585(2) 0.34339(2) 0.01372(9) Uani 1 1 d . . . . .
Br1 Br 0.31932(4) 0.41048(5) 0.68406(4) 0.0406(2) Uani 1 1 d . . . . .
Br2 Br 0.26995(3) 0.20198(4) 0.49626(4) 0.0295(2) Uani 1 1 d . . . . .
Br3 Br -0.06972(3) 0.16507(4) 0.36415(4) 0.02362(19) Uani 1 1 d . . . . .
Br4 Br -0.09790(3) 0.34794(4) 0.54538(4) 0.02245(18) Uani 1 1 d . . . . .
Br5 Br 0.11787(4) -0.00086(4) 0.14014(4) 0.02598(19) Uani 1 1 d . . . . .
Br6 Br 0.26028(3) 0.18835(5) 0.32561(4) 0.0344(2) Uani 1 1 d . . . . .
Br7 Br 0.09403(3) 0.51776(4) 0.23715(4) 0.02301(19) Uani 1 1 d . . . . .
Br8 Br -0.08605(4) 0.45648(4) -0.00878(4) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.0834(2) 0.3936(3) 0.4236(3) 0.0142(13) Uani 1 1 d . . . . .
N2 N 0.1720(2) 0.3824(3) 0.3809(3) 0.0164(14) Uani 1 1 d . . . . .
N3 N 0.0173(2) 0.2469(3) 0.2279(3) 0.0143(14) Uani 1 1 d . . . . .
N4 N 0.0836(3) 0.1655(3) 0.3396(3) 0.0168(14) Uani 1 1 d . . . . .
O1 O 0.1509(2) 0.2642(2) 0.4475(2) 0.0178(12) Uani 1 1 d . . . . .
O2 O 0.0062(2) 0.2790(2) 0.3548(2) 0.0176(12) Uani 1 1 d . . . . .
O3 O 0.1452(2) 0.2622(3) 0.2862(2) 0.0206(12) Uani 1 1 d . . . . .
O4 O 0.0546(2) 0.3858(2) 0.2753(2) 0.0181(12) Uani 1 1 d . . . . .
C1 C 0.1099(3) 0.4545(4) 0.4101(4) 0.0180(17) Uani 1 1 d . . . . .
H1A H 0.115468 0.487383 0.444587 0.022 Uiso 1 1 calc R U . . .
H1B H 0.083929 0.473977 0.368676 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1660(3) 0.4418(4) 0.4065(3) 0.0161(17) Uani 1 1 d . . . . .
C3 C 0.2072(3) 0.4912(4) 0.4257(4) 0.0210(18) Uani 1 1 d . . . . .
H3 H 0.200666 0.532422 0.441503 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2579(3) 0.4793(4) 0.4214(4) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.286307 0.511931 0.434550 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2661(3) 0.4173(4) 0.3972(4) 0.0220(19) Uani 1 1 d . . . . .
H5 H 0.300260 0.407587 0.394065 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2222(3) 0.3703(4) 0.3776(4) 0.0201(18) Uani 1 1 d . . . . .
H6 H 0.227694 0.328763 0.361547 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1105(3) 0.3760(4) 0.4948(3) 0.0180(17) Uani 1 1 d . . . . .
H7A H 0.089298 0.339026 0.502463 0.022 Uiso 1 1 calc R U . . .
H7B H 0.106712 0.414518 0.519704 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1719(3) 0.3564(4) 0.5218(3) 0.0177(17) Uani 1 1 d . . . . .
C9 C 0.2117(3) 0.3904(4) 0.5767(3) 0.0197(18) Uani 1 1 d . . . . .
H9 H 0.200160 0.427640 0.593653 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2676(3) 0.3696(4) 0.6058(4) 0.0210(18) Uani 1 1 d . . . . .
C11 C 0.2854(3) 0.3142(4) 0.5803(4) 0.0232(19) Uani 1 1 d . . . . .
H11 H 0.323154 0.300146 0.599258 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2462(3) 0.2808(4) 0.5266(4) 0.0183(17) Uani 1 1 d . . . . .
C13 C 0.1878(3) 0.2990(4) 0.4961(4) 0.0201(18) Uani 1 1 d . . . . .
C14 C 0.0228(3) 0.4112(4) 0.4062(4) 0.0171(17) Uani 1 1 d . . . . .
H14A H 0.004151 0.418562 0.358893 0.021 Uiso 1 1 calc R U . . .
H14B H 0.021476 0.453403 0.427644 0.021 Uiso 1 1 calc R U . . .
C15 C -0.0107(3) 0.3585(3) 0.4251(3) 0.0143(16) Uani 1 1 d . . . . .
C16 C -0.0341(3) 0.3739(4) 0.4694(3) 0.0154(17) Uani 1 1 d . . . . .
H16 H -0.027458 0.415943 0.489967 0.018 Uiso 1 1 calc R U . . .
C17 C -0.0670(3) 0.3271(4) 0.4831(3) 0.0171(18) Uani 1 1 d . . . . .
C18 C -0.0772(3) 0.2637(4) 0.4524(3) 0.0167(17) Uani 1 1 d . . . . .
H18 H -0.099413 0.231876 0.461676 0.020 Uiso 1 1 calc R U . . .
C19 C -0.0537(3) 0.2493(4) 0.4084(3) 0.0169(17) Uani 1 1 d . . . . .
C20 C -0.0175(3) 0.2946(4) 0.3944(3) 0.0149(16) Uani 1 1 d . . . . .
C21 C -0.0028(3) 0.1809(3) 0.2408(4) 0.0156(16) Uani 1 1 d . . . . .
H21A H -0.022364 0.157537 0.199195 0.019 Uiso 1 1 calc R U . . .
H21B H -0.030143 0.188441 0.259914 0.019 Uiso 1 1 calc R U . . .
C22 C 0.0440(3) 0.1368(4) 0.2862(3) 0.0149(17) Uani 1 1 d . . . . .
C23 C 0.0449(3) 0.0680(4) 0.2750(4) 0.0184(17) Uani 1 1 d . . . . .
H23 H 0.017081 0.048647 0.237449 0.022 Uiso 1 1 calc R U . . .
C24 C 0.0874(3) 0.0284(4) 0.3199(4) 0.0215(18) Uani 1 1 d . . . . .
H24 H 0.088889 -0.017718 0.312957 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1271(3) 0.0588(4) 0.3748(4) 0.0207(18) Uani 1 1 d . . . . .
H25 H 0.155637 0.033327 0.406334 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1243(3) 0.1270(4) 0.3827(4) 0.0185(18) Uani 1 1 d . . . . .
H26 H 0.151985 0.147266 0.419692 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0412(3) 0.2396(4) 0.1769(4) 0.0179(17) Uani 1 1 d . . . . .
H27A H 0.011281 0.224449 0.135805 0.021 Uiso 1 1 calc R U . . .
H27B H 0.054031 0.283431 0.168983 0.021 Uiso 1 1 calc R U . . .
C28 C 0.0898(3) 0.1908(4) 0.1966(3) 0.0146(16) Uani 1 1 d . . . . .
C29 C 0.0837(3) 0.1312(4) 0.1617(4) 0.0188(17) Uani 1 1 d . . . . .
H29 H 0.049460 0.120852 0.126593 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1293(3) 0.0874(4) 0.1799(4) 0.0173(17) Uani 1 1 d . . . . .
C31 C 0.1815(3) 0.1033(4) 0.2279(4) 0.0238(19) Uani 1 1 d . . . . .
H31 H 0.212412 0.074523 0.237469 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1871(3) 0.1633(4) 0.2617(4) 0.0204(18) Uani 1 1 d . . . . .
C33 C 0.1416(3) 0.2081(4) 0.2504(3) 0.0160(17) Uani 1 1 d . . . . .
C34 C -0.0326(3) 0.2937(3) 0.2011(3) 0.0144(16) Uani 1 1 d . . . . .
H34A H -0.044208 0.305083 0.236265 0.017 Uiso 1 1 calc R U . . .
H34B H -0.064019 0.270360 0.167076 0.017 Uiso 1 1 calc R U . . .
C35 C -0.0209(3) 0.3583(4) 0.1725(3) 0.0154(17) Uani 1 1 d . . . . .
C36 C -0.0532(3) 0.3756(4) 0.1067(3) 0.0162(17) Uani 1 1 d . . . . .
H36 H -0.082711 0.347753 0.080027 0.019 Uiso 1 1 calc R U . . .
C37 C -0.0411(3) 0.4345(4) 0.0815(4) 0.0191(18) Uani 1 1 d . . . . .
C38 C 0.0022(3) 0.4771(4) 0.1187(4) 0.0200(18) Uani 1 1 d . . . . .
H38 H 0.010143 0.516131 0.100846 0.024 Uiso 1 1 calc R U . . .
C39 C 0.0333(3) 0.4595(4) 0.1836(4) 0.0165(17) Uani 1 1 d . . . . .
C40 C 0.0242(3) 0.4007(4) 0.2141(4) 0.0184(17) Uani 1 1 d . . . . .
N1S N 0.1735(3) 0.3405(4) 0.1182(4) 0.0363(19) Uani 1 1 d . . . . .
H1S H 0.163281 0.361606 0.151754 0.044 Uiso 1 1 calc R U . . .
C1S C 0.1208(4) 0.3054(5) 0.0717(5) 0.041(2) Uani 1 1 d . . . . .
H1SA H 0.126717 0.290159 0.033510 0.050 Uiso 1 1 calc R U . . .
H1SB H 0.114431 0.265713 0.093477 0.050 Uiso 1 1 calc R U . . .
C2S C 0.0689(4) 0.3485(5) 0.0490(5) 0.045(3) Uani 1 1 d . . . . .
H2SA H 0.068820 0.378386 0.014929 0.068 Uiso 1 1 calc R U . . .
H2SB H 0.068786 0.374447 0.085409 0.068 Uiso 1 1 calc R U . . .
H2SC H 0.035642 0.320353 0.031910 0.068 Uiso 1 1 calc R U . . .
C3S C 0.2195(4) 0.2907(5) 0.1543(5) 0.053(3) Uani 1 1 d . . . . .
H3SA H 0.205957 0.261003 0.179529 0.064 Uiso 1 1 calc R U . . .
H3SB H 0.226196 0.263145 0.122089 0.064 Uiso 1 1 calc R U . . .
C4S C 0.2751(4) 0.3205(6) 0.2003(6) 0.065(3) Uani 1 1 d . . . . .
H4SA H 0.292733 0.342731 0.175112 0.098 Uiso 1 1 calc R U . . .
H4SB H 0.299567 0.285185 0.226287 0.098 Uiso 1 1 calc R U . . .
H4SC H 0.268536 0.352532 0.228812 0.098 Uiso 1 1 calc R U . . .
C5S C 0.1906(4) 0.3972(5) 0.0856(5) 0.044(3) Uani 1 1 d . . . . .
H5SA H 0.222812 0.382832 0.076777 0.053 Uiso 1 1 calc R U . . .
H5SB H 0.159410 0.406945 0.043491 0.053 Uiso 1 1 calc R U . . .
C6S C 0.2060(4) 0.4595(5) 0.1251(5) 0.052(3) Uani 1 1 d . . . . .
H6SA H 0.231064 0.486033 0.112470 0.078 Uiso 1 1 calc R U . . .
H6SB H 0.224698 0.448133 0.171049 0.078 Uiso 1 1 calc R U . . .
H6SC H 0.172161 0.484963 0.117591 0.078 Uiso 1 1 calc R U . . .
Gd1A Gd 0.40668(2) 0.76219(2) 0.66921(2) 0.01704(9) Uani 1 1 d . . . . .
Br1A Br 0.22338(4) 0.86200(5) 0.52371(4) 0.0335(2) Uani 1 1 d . . . . .
Br2A Br 0.16904(3) 0.65698(5) 0.33238(4) 0.0325(2) Uani 1 1 d . . . . .
Br8A Br 0.41864(4) 0.52559(4) 0.76376(4) 0.0322(2) Uani 1 1 d . . . . .
Br6A Br 0.40587(4) 1.00164(4) 0.94735(4) 0.0287(2) Uani 1 1 d . . . . .
O6 O 0.3572(3) 0.6687(4) 0.7891(4) 0.0511(18) Uani 1 1 d G . . . .
H6B H 0.348620 0.707973 0.772571 0.077 Uiso 1 1 d G U . . .
H6C H 0.374774 0.650682 0.768051 0.077 Uiso 1 1 d G U . . .
Br7A Br 0.62763(4) 0.56627(4) 0.98489(4) 0.0315(2) Uani 1 1 d . . . . .
Br5A Br 0.25209(3) 0.87368(5) 0.71344(4) 0.0318(2) Uani 1 1 d . . . . .
O5 O 0.1581(3) 0.3734(3) 0.2257(3) 0.0352(15) Uani 1 1 d G . . . .
H5B H 0.151102 0.337938 0.242673 0.053 Uiso 1 1 d G U . . .
H5C H 0.146254 0.405542 0.242095 0.053 Uiso 1 1 d G U . . .
Br3A Br 0.56137(4) 0.88841(4) 0.63073(4) 0.0280(2) Uani 1 1 d . . . . .
Br4A Br 0.61179(3) 0.67465(4) 0.49263(4) 0.0290(2) Uani 1 1 d . . . . .
O1A O 0.3429(2) 0.8002(3) 0.5679(2) 0.0209(12) Uani 1 1 d . . . . .
N3A N 0.4875(2) 0.7999(3) 0.7832(3) 0.0166(14) Uani 1 1 d . . . . .
N1A N 0.4058(2) 0.6661(3) 0.5857(3) 0.0187(15) Uani 1 1 d . . . . .
N2A N 0.3194(3) 0.6816(3) 0.6314(3) 0.0207(15) Uani 1 1 d . . . . .
N4A N 0.4144(3) 0.8909(3) 0.6859(3) 0.0205(15) Uani 1 1 d . . . . .
O3A O 0.3592(2) 0.7901(2) 0.7361(2) 0.0183(12) Uani 1 1 d . . . . .
O4A O 0.4427(2) 0.6668(2) 0.7323(2) 0.0223(12) Uani 1 1 d . . . . .
O2A O 0.4828(2) 0.7812(3) 0.6457(2) 0.0229(13) Uani 1 1 d . . . . .
C29A C 0.3691(3) 0.8370(4) 0.7827(4) 0.0196(18) Uani 1 1 d . . . . .
C16A C 0.5324(3) 0.6685(4) 0.5515(4) 0.0206(18) Uani 1 1 d . . . . .
H16A H 0.526486 0.624609 0.535060 0.025 Uiso 1 1 calc R U . . .
C13A C 0.2801(3) 0.6788(4) 0.4354(3) 0.0161(17) Uani 1 1 d . . . . .
H13A H 0.290864 0.642206 0.416959 0.019 Uiso 1 1 calc R U . . .
C15A C 0.5031(3) 0.6916(4) 0.5874(4) 0.0177(17) Uani 1 1 d . . . . .
C36A C 0.4835(3) 0.6451(4) 0.7866(4) 0.0178(17) Uani 1 1 d . . . . .
C35A C 0.5320(3) 0.6857(4) 0.8232(4) 0.0185(17) Uani 1 1 d . . . . .
C22A C 0.4564(3) 0.9156(4) 0.7413(4) 0.0191(18) Uani 1 1 d . . . . .
C39A C 0.5694(3) 0.5976(4) 0.9049(4) 0.0231(19) Uani 1 1 d . . . . .
C30A C 0.3261(3) 0.8815(4) 0.7819(4) 0.0200(18) Uani 1 1 d . . . . .
C37A C 0.4819(3) 0.5812(4) 0.8126(4) 0.0229(19) Uani 1 1 d . . . . .
C34A C 0.5383(3) 0.7552(4) 0.7992(4) 0.0188(17) Uani 1 1 d . . . . .
H34C H 0.571016 0.777029 0.832900 0.023 Uiso 1 1 calc R U . . .
H34D H 0.545837 0.750589 0.760096 0.023 Uiso 1 1 calc R U . . .
C31A C 0.3360(3) 0.9304(4) 0.8289(4) 0.0231(19) Uani 1 1 d . . . . .
H31A H 0.307156 0.959873 0.826589 0.028 Uiso 1 1 calc R U . . .
C2A C 0.3211(3) 0.6232(4) 0.6023(3) 0.0163(17) Uani 1 1 d . . . . .
C20A C 0.5104(3) 0.7585(4) 0.6118(4) 0.0215(18) Uani 1 1 d . . . . .
C21A C 0.5055(3) 0.8693(4) 0.7768(4) 0.0214(18) Uani 1 1 d . . . . .
H21C H 0.529879 0.867976 0.753130 0.026 Uiso 1 1 calc R U . . .
H21D H 0.527715 0.887337 0.820497 0.026 Uiso 1 1 calc R U . . .
C27A C 0.4689(3) 0.7947(4) 0.8390(4) 0.0215(18) Uani 1 1 d . . . . .
H27C H 0.501760 0.801973 0.880244 0.026 Uiso 1 1 calc R U . . .
H27D H 0.455272 0.749224 0.839849 0.026 Uiso 1 1 calc R U . . .
C14A C 0.4658(3) 0.6434(4) 0.6037(4) 0.0225(18) Uani 1 1 d . . . . .
H14C H 0.464765 0.600986 0.581346 0.027 Uiso 1 1 calc R U . . .
H14D H 0.483236 0.634569 0.650759 0.027 Uiso 1 1 calc R U . . .
C18A C 0.5791(3) 0.7759(4) 0.5622(4) 0.0231(19) Uani 1 1 d . . . . .
H18A H 0.604436 0.803934 0.553868 0.028 Uiso 1 1 calc R U . . .
C12A C 0.2241(3) 0.7005(4) 0.4084(4) 0.0221(18) Uani 1 1 d . . . . .
C6A C 0.2716(3) 0.6979(4) 0.6383(3) 0.0192(17) Uani 1 1 d . . . . .
H6A H 0.270028 0.738999 0.657638 0.023 Uiso 1 1 calc R U . . .
C1A C 0.3744(3) 0.6069(4) 0.5947(4) 0.0187(17) Uani 1 1 d . . . . .
H1AA H 0.399381 0.582225 0.633494 0.022 Uiso 1 1 calc R U . . .
H1AB H 0.365086 0.577184 0.556994 0.022 Uiso 1 1 calc R U . . .
C11A C 0.2079(3) 0.7531(4) 0.4360(4) 0.0225(19) Uani 1 1 d . . . . .
H11A H 0.169961 0.766469 0.418918 0.027 Uiso 1 1 calc R U . . .
C26A C 0.3704(3) 0.9326(4) 0.6522(4) 0.0235(19) Uani 1 1 d . . . . .
H26A H 0.341252 0.916228 0.614041 0.028 Uiso 1 1 calc R U . . .
C5A C 0.2247(3) 0.6559(4) 0.6178(4) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.192018 0.668531 0.623031 0.033 Uiso 1 1 calc R U . . .
C9A C 0.3050(3) 0.7679(4) 0.5177(3) 0.0177(17) Uani 1 1 d . . . . .
C28A C 0.4228(3) 0.8442(4) 0.8350(4) 0.0207(18) Uani 1 1 d . . . . .
C25A C 0.3663(4) 0.9975(4) 0.6712(4) 0.030(2) Uani 1 1 d . . . . .
H25A H 0.335118 1.024250 0.646486 0.036 Uiso 1 1 calc R U . . .
C38A C 0.5235(3) 0.5571(4) 0.8710(4) 0.0226(19) Uani 1 1 d . . . . .
H38A H 0.520457 0.514484 0.886769 0.027 Uiso 1 1 calc R U . . .
C8A C 0.3201(3) 0.7113(4) 0.4896(3) 0.0170(17) Uani 1 1 d . . . . .
C17A C 0.5704(3) 0.7101(4) 0.5397(4) 0.0212(18) Uani 1 1 d . . . . .
C40A C 0.5736(3) 0.6619(4) 0.8822(4) 0.0218(18) Uani 1 1 d . . . . .
H40A H 0.604383 0.689209 0.906608 0.026 Uiso 1 1 calc R U . . .
C3A C 0.2764(3) 0.5774(4) 0.5810(4) 0.0223(19) Uani 1 1 d . . . . .
H3A H 0.279001 0.536526 0.561787 0.027 Uiso 1 1 calc R U . . .
C19A C 0.5492(3) 0.7991(4) 0.5975(4) 0.0220(18) Uani 1 1 d . . . . .
C4A C 0.2276(3) 0.5949(4) 0.5894(4) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.196749 0.565488 0.575859 0.033 Uiso 1 1 calc R U . . .
C23A C 0.4543(3) 0.9811(4) 0.7632(4) 0.0251(19) Uani 1 1 d . . . . .
H23A H 0.483366 0.996875 0.801723 0.030 Uiso 1 1 calc R U . . .
C7A C 0.3819(3) 0.6901(4) 0.5162(4) 0.0218(18) Uani 1 1 d . . . . .
H7AA H 0.385707 0.654306 0.488496 0.026 Uiso 1 1 calc R U . . .
H7AB H 0.404277 0.728139 0.513001 0.026 Uiso 1 1 calc R U . . .
C24A C 0.4092(3) 1.0224(4) 0.7277(4) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.407633 1.066414 0.741509 0.032 Uiso 1 1 calc R U . . .
C33A C 0.4325(3) 0.8919(4) 0.8827(4) 0.0230(19) Uani 1 1 d . . . . .
H33A H 0.468288 0.894993 0.917392 0.028 Uiso 1 1 calc R U . . .
C32A C 0.3900(3) 0.9355(4) 0.8802(4) 0.0238(19) Uani 1 1 d . . . . .
C10A C 0.2475(3) 0.7866(4) 0.4892(4) 0.0216(18) Uani 1 1 d . . . . .
N1B N 0.3172(4) 0.6090(4) 0.8689(4) 0.048(2) Uani 1 1 d . . . . .
H1BA H 0.334609 0.626806 0.840338 0.057 Uiso 1 1 calc R U . . .
C5B C 0.2651(4) 0.6509(6) 0.8544(5) 0.054(3) Uani 1 1 d . . . . .
H5BA H 0.276627 0.697382 0.866453 0.065 Uiso 1 1 calc R U . . .
H5BB H 0.246438 0.635354 0.881944 0.065 Uiso 1 1 calc R U . . .
C3B C 0.3056(4) 0.5352(5) 0.8509(5) 0.048(3) Uani 1 1 d . . . . .
H3BA H 0.341034 0.510069 0.869474 0.057 Uiso 1 1 calc R U . . .
H3BB H 0.289983 0.530203 0.803303 0.057 Uiso 1 1 calc R U . . .
C1B C 0.3594(4) 0.6181(5) 0.9360(5) 0.054(3) Uani 1 1 d . . . . .
H1BB H 0.347484 0.592382 0.965337 0.064 Uiso 1 1 calc R U . . .
H1BC H 0.359821 0.665343 0.947645 0.064 Uiso 1 1 calc R U . . .
C4B C 0.2641(4) 0.5066(6) 0.8769(5) 0.062(3) Uani 1 1 d . . . . .
H4BA H 0.226050 0.519845 0.848370 0.093 Uiso 1 1 calc R U . . .
H4BB H 0.273191 0.523633 0.920578 0.093 Uiso 1 1 calc R U . . .
H4BC H 0.266652 0.458197 0.878353 0.093 Uiso 1 1 calc R U . . .
C2B C 0.4192(4) 0.5974(6) 0.9485(6) 0.072(4) Uani 1 1 d . . . . .
H2BA H 0.418946 0.552284 0.932500 0.108 Uiso 1 1 calc R U . . .
H2BB H 0.442570 0.598839 0.995043 0.108 Uiso 1 1 calc R U . . .
H2BC H 0.434225 0.627778 0.925977 0.108 Uiso 1 1 calc R U . . .
C6B C 0.2223(5) 0.6491(7) 0.7825(5) 0.074(4) Uani 1 1 d . . . . .
H6BA H 0.212677 0.694366 0.766393 0.111 Uiso 1 1 calc R U . . .
H6BB H 0.188591 0.625780 0.779302 0.111 Uiso 1 1 calc R U . . .
H6BC H 0.238715 0.625874 0.756543 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.270(5) . ?
Gd1 O2 2.281(5) . ?
Gd1 O1 2.292(5) . ?
Gd1 O3 2.372(5) . ?
Gd1 N4 2.584(6) . ?
Gd1 N2 2.592(6) . ?
Gd1 N3 2.657(6) . ?
Gd1 N1 2.676(6) . ?
Br1 C10 1.886(7) . ?
Br2 C12 1.899(7) . ?
Br3 C19 1.894(7) . ?
Br4 C17 1.902(7) . ?
Br5 C30 1.925(7) . ?
Br6 C32 1.904(7) . ?
Br7 C39 1.914(7) . ?
Br8 C37 1.910(7) . ?
N1 C1 1.476(9) . ?
N1 C7 1.484(9) . ?
N1 C14 1.489(9) . ?
N2 C2 1.344(9) . ?
N2 C6 1.344(9) . ?
N3 C21 1.476(9) . ?
N3 C34 1.496(9) . ?
N3 C27 1.504(9) . ?
N4 C26 1.333(9) . ?
N4 C22 1.335(9) . ?
O1 C13 1.305(9) . ?
O2 C20 1.298(8) . ?
O3 C33 1.315(8) . ?
O4 C40 1.294(8) . ?
C1 C2 1.502(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.377(10) . ?
C3 C4 1.367(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.495(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.402(10) . ?
C8 C13 1.407(10) . ?
C9 C10 1.378(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(11) . ?
C11 C12 1.377(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(10) . ?
C14 C15 1.518(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.383(10) . ?
C15 C20 1.414(10) . ?
C16 C17 1.372(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(10) . ?
C18 C19 1.372(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(10) . ?
C21 C22 1.497(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.386(10) . ?
C23 C24 1.384(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.497(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.386(10) . ?
C28 C33 1.420(10) . ?
C29 C30 1.382(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(10) . ?
C31 C32 1.381(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(10) . ?
C34 C35 1.512(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.396(10) . ?
C35 C40 1.426(10) . ?
C36 C37 1.383(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(10) . ?
C38 C39 1.377(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(10) . ?
N1S C5S 1.497(11) . ?
N1S C3S 1.499(11) . ?
N1S C1S 1.499(11) . ?
N1S H1S 0.9800 . ?
C1S C2S 1.489(12) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S C4S 1.497(14) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S C6S 1.471(13) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
Gd1A O2A 2.259(5) . ?
Gd1A O1A 2.302(5) . ?
Gd1A O4A 2.308(5) . ?
Gd1A O3A 2.345(5) . ?
Gd1A N4A 2.571(6) . ?
Gd1A N2A 2.601(6) . ?
Gd1A N3A 2.643(6) . ?
Gd1A N1A 2.652(6) . ?
Br1A C10A 1.896(7) . ?
Br2A C12A 1.910(7) . ?
Br8A C37A 1.897(8) . ?
Br6A C32A 1.899(8) . ?
O6 H6B 0.8500 . ?
O6 H6C 0.8501 . ?
Br7A C39A 1.900(8) . ?
Br5A C30A 1.896(7) . ?
O5 H5B 0.8499 . ?
O5 H5C 0.8501 . ?
Br3A C19A 1.893(8) . ?
Br4A C17A 1.907(7) . ?
O1A C9A 1.309(8) . ?
N3A C21A 1.477(9) . ?
N3A C34A 1.497(9) . ?
N3A C27A 1.503(9) . ?
N1A C1A 1.484(9) . ?
N1A C7A 1.485(9) . ?
N1A C14A 1.499(9) . ?
N2A C2A 1.335(9) . ?
N2A C6A 1.338(9) . ?
N4A C26A 1.354(9) . ?
N4A C22A 1.355(9) . ?
O3A C29A 1.335(9) . ?
O4A C36A 1.306(8) . ?
O2A C20A 1.308(9) . ?
C29A C28A 1.403(10) . ?
C29A C30A 1.409(10) . ?
C16A C15A 1.382(10) . ?
C16A C17A 1.384(10) . ?
C16A H16A 0.9300 . ?
C13A C8A 1.380(10) . ?
C13A C12A 1.385(10) . ?
C13A H13A 0.9300 . ?
C15A C20A 1.414(11) . ?
C15A C14A 1.501(10) . ?
C36A C37A 1.400(10) . ?
C36A C35A 1.426(10) . ?
C35A C40A 1.392(10) . ?
C35A C34A 1.508(10) . ?
C22A C23A 1.394(11) . ?
C22A C21A 1.500(10) . ?
C39A C38A 1.369(10) . ?
C39A C40A 1.390(11) . ?
C30A C31A 1.369(11) . ?
C37A C38A 1.386(10) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C31A C32A 1.394(11) . ?
C31A H31A 0.9300 . ?
C2A C3A 1.389(10) . ?
C2A C1A 1.486(10) . ?
C20A C19A 1.416(11) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C27A C28A 1.514(10) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C18A C17A 1.382(11) . ?
C18A C19A 1.383(11) . ?
C18A H18A 0.9300 . ?
C12A C11A 1.357(11) . ?
C6A C5A 1.381(10) . ?
C6A H6A 0.9300 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C11A C10A 1.375(11) . ?
C11A H11A 0.9300 . ?
C26A C25A 1.371(11) . ?
C26A H26A 0.9300 . ?
C5A C4A 1.378(12) . ?
C5A H5A 0.9300 . ?
C9A C10A 1.400(10) . ?
C9A C8A 1.414(10) . ?
C28A C33A 1.365(11) . ?
C25A C24A 1.380(11) . ?
C25A H25A 0.9300 . ?
C38A H38A 0.9300 . ?
C8A C7A 1.513(10) . ?
C40A H40A 0.9300 . ?
C3A C4A 1.389(11) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C23A C24A 1.375(11) . ?
C23A H23A 0.9300 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C24A H24A 0.9300 . ?
C33A C32A 1.379(11) . ?
C33A H33A 0.9300 . ?
N1B C1B 1.453(12) . ?
N1B C5B 1.497(12) . ?
N1B C3B 1.513(12) . ?
N1B H1BA 0.9800 . ?
C5B C6B 1.525(13) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C3B C4B 1.520(13) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C1B C2B 1.506(14) . ?
C1B H1BB 0.9700 . ?
C1B H1BC 0.9700 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?

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 Gd1 O2 93.28(17) . . ?
O4 Gd1 O1 143.90(17) . . ?
O2 Gd1 O1 98.17(17) . . ?
O4 Gd1 O3 91.33(17) . . ?
O2 Gd1 O3 145.24(17) . . ?
O1 Gd1 O3 98.13(17) . . ?
O4 Gd1 N4 139.49(18) . . ?
O2 Gd1 N4 79.29(18) . . ?
O1 Gd1 N4 76.49(18) . . ?
O3 Gd1 N4 75.02(17) . . ?
O4 Gd1 N2 75.11(17) . . ?
O2 Gd1 N2 138.32(18) . . ?
O1 Gd1 N2 73.62(18) . . ?
O3 Gd1 N2 75.97(18) . . ?
N4 Gd1 N2 134.34(19) . . ?
O4 Gd1 N3 73.39(17) . . ?
O2 Gd1 N3 74.78(17) . . ?
O1 Gd1 N3 142.68(17) . . ?
O3 Gd1 N3 73.64(17) . . ?
N4 Gd1 N3 66.20(18) . . ?
N2 Gd1 N3 135.10(18) . . ?
O4 Gd1 N1 76.24(17) . . ?
O2 Gd1 N1 73.75(17) . . ?
O1 Gd1 N1 74.39(17) . . ?
O3 Gd1 N1 140.49(17) . . ?
N4 Gd1 N1 136.52(18) . . ?
N2 Gd1 N1 64.64(18) . . ?
N3 Gd1 N1 134.31(17) . . ?
C1 N1 C7 110.6(5) . . ?
C1 N1 C14 106.2(5) . . ?
C7 N1 C14 108.5(5) . . ?
C1 N1 Gd1 107.4(4) . . ?
C7 N1 Gd1 114.2(4) . . ?
C14 N1 Gd1 109.6(4) . . ?
C2 N2 C6 117.3(6) . . ?
C2 N2 Gd1 119.5(5) . . ?
C6 N2 Gd1 123.1(5) . . ?
C21 N3 C34 108.3(5) . . ?
C21 N3 C27 110.2(5) . . ?
C34 N3 C27 108.1(5) . . ?
C21 N3 Gd1 107.3(4) . . ?
C34 N3 Gd1 107.7(4) . . ?
C27 N3 Gd1 115.0(4) . . ?
C26 N4 C22 118.9(6) . . ?
C26 N4 Gd1 122.1(5) . . ?
C22 N4 Gd1 117.9(5) . . ?
C13 O1 Gd1 131.2(5) . . ?
C20 O2 Gd1 139.9(4) . . ?
C33 O3 Gd1 130.1(4) . . ?
C40 O4 Gd1 141.5(5) . . ?
N1 C1 C2 114.2(6) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C3 123.1(7) . . ?
N2 C2 C1 116.7(6) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 118.5(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.7(7) . . ?
N2 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
N1 C7 C8 116.6(6) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 C13 120.6(7) . . ?
C9 C8 C7 120.1(7) . . ?
C13 C8 C7 118.9(7) . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 Br1 120.8(6) . . ?
C11 C10 Br1 119.0(6) . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 123.4(7) . . ?
C11 C12 Br2 118.3(6) . . ?
C13 C12 Br2 118.2(5) . . ?
O1 C13 C8 121.8(7) . . ?
O1 C13 C12 122.1(7) . . ?
C8 C13 C12 116.1(7) . . ?
N1 C14 C15 114.9(6) . . ?
N1 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 122.4(7) . . ?
C16 C15 C14 120.5(6) . . ?
C20 C15 C14 117.0(6) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 Br4 119.7(6) . . ?
C18 C17 Br4 119.9(6) . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 123.0(7) . . ?
C18 C19 Br3 119.1(6) . . ?
C20 C19 Br3 117.8(5) . . ?
O2 C20 C15 122.6(6) . . ?
O2 C20 C19 122.2(7) . . ?
C15 C20 C19 115.1(6) . . ?
N3 C21 C22 113.4(6) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C23 121.1(7) . . ?
N4 C22 C21 117.5(6) . . ?
C23 C22 C21 121.3(6) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 118.4(7) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N4 C26 C25 122.7(7) . . ?
N4 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 N3 113.2(6) . . ?
C28 C27 H27A 108.9 . . ?
N3 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
N3 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C33 121.9(7) . . ?
C29 C28 C27 119.7(7) . . ?
C33 C28 C27 118.4(6) . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 122.0(7) . . ?
C31 C30 Br5 118.9(6) . . ?
C29 C30 Br5 118.9(6) . . ?
C30 C31 C32 118.2(7) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C33 123.5(7) . . ?
C31 C32 Br6 118.7(6) . . ?
C33 C32 Br6 117.8(5) . . ?
O3 C33 C32 123.9(6) . . ?
O3 C33 C28 121.0(6) . . ?
C32 C33 C28 115.1(6) . . ?
N3 C34 C35 114.0(6) . . ?
N3 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N3 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C40 120.8(7) . . ?
C36 C35 C34 120.8(6) . . ?
C40 C35 C34 118.4(6) . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 122.4(7) . . ?
C38 C37 Br8 119.1(6) . . ?
C36 C37 Br8 118.5(6) . . ?
C37 C38 C39 117.2(7) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C38 C39 C40 124.7(7) . . ?
C38 C39 Br7 118.4(5) . . ?
C40 C39 Br7 116.9(5) . . ?
O4 C40 C39 122.9(7) . . ?
O4 C40 C35 121.9(7) . . ?
C39 C40 C35 115.2(7) . . ?
C5S N1S C3S 115.3(7) . . ?
C5S N1S C1S 112.3(7) . . ?
C3S N1S C1S 111.0(7) . . ?
C5S N1S H1S 105.8 . . ?
C3S N1S H1S 105.8 . . ?
C1S N1S H1S 105.8 . . ?
C2S C1S N1S 113.7(7) . . ?
C2S C1S H1SA 108.8 . . ?
N1S C1S H1SA 108.8 . . ?
C2S C1S H1SB 108.8 . . ?
N1S C1S H1SB 108.8 . . ?
H1SA C1S H1SB 107.7 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4S C3S N1S 115.6(9) . . ?
C4S C3S H3SA 108.4 . . ?
N1S C3S H3SA 108.4 . . ?
C4S C3S H3SB 108.4 . . ?
N1S C3S H3SB 108.4 . . ?
H3SA C3S H3SB 107.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6S C5S N1S 113.6(8) . . ?
C6S C5S H5SA 108.8 . . ?
N1S C5S H5SA 108.8 . . ?
C6S C5S H5SB 108.8 . . ?
N1S C5S H5SB 108.8 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2A Gd1A O1A 93.43(18) . . ?
O2A Gd1A O4A 96.00(18) . . ?
O1A Gd1A O4A 144.06(17) . . ?
O2A Gd1A O3A 146.66(18) . . ?
O1A Gd1A O3A 101.13(17) . . ?
O4A Gd1A O3A 89.59(18) . . ?
O2A Gd1A N4A 81.09(19) . . ?
O1A Gd1A N4A 78.38(18) . . ?
O4A Gd1A N4A 137.35(18) . . ?
O3A Gd1A N4A 72.86(18) . . ?
O2A Gd1A N2A 138.22(19) . . ?
O1A Gd1A N2A 73.04(18) . . ?
O4A Gd1A N2A 76.93(18) . . ?
O3A Gd1A N2A 75.05(18) . . ?
N4A Gd1A N2A 131.32(19) . . ?
O2A Gd1A N3A 75.93(18) . . ?
O1A Gd1A N3A 144.16(18) . . ?
O4A Gd1A N3A 71.72(17) . . ?
O3A Gd1A N3A 74.75(17) . . ?
N4A Gd1A N3A 66.29(18) . . ?
N2A Gd1A N3A 136.07(18) . . ?
O2A Gd1A N1A 73.56(18) . . ?
O1A Gd1A N1A 75.70(18) . . ?
O4A Gd1A N1A 73.94(18) . . ?
O3A Gd1A N1A 139.03(17) . . ?
N4A Gd1A N1A 142.20(19) . . ?
N2A Gd1A N1A 64.87(19) . . ?
N3A Gd1A N1A 130.62(18) . . ?
H6B O6 H6C 104.5 . . ?
H5B O5 H5C 104.5 . . ?
C9A O1A Gd1A 131.1(5) . . ?
C21A N3A C34A 107.1(5) . . ?
C21A N3A C27A 111.2(6) . . ?
C34A N3A C27A 107.8(5) . . ?
C21A N3A Gd1A 109.1(4) . . ?
C34A N3A Gd1A 109.2(4) . . ?
C27A N3A Gd1A 112.3(4) . . ?
C1A N1A C7A 112.1(6) . . ?
C1A N1A C14A 106.7(6) . . ?
C7A N1A C14A 108.5(6) . . ?
C1A N1A Gd1A 108.7(4) . . ?
C7A N1A Gd1A 112.2(4) . . ?
C14A N1A Gd1A 108.4(4) . . ?
C2A N2A C6A 118.6(7) . . ?
C2A N2A Gd1A 119.5(5) . . ?
C6A N2A Gd1A 122.0(5) . . ?
C26A N4A C22A 117.3(7) . . ?
C26A N4A Gd1A 121.8(5) . . ?
C22A N4A Gd1A 118.4(5) . . ?
C29A O3A Gd1A 132.2(4) . . ?
C36A O4A Gd1A 143.3(5) . . ?
C20A O2A Gd1A 143.6(5) . . ?
O3A C29A C28A 121.5(7) . . ?
O3A C29A C30A 121.7(7) . . ?
C28A C29A C30A 116.8(7) . . ?
C15A C16A C17A 120.4(7) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C8A C13A C12A 120.4(7) . . ?
C8A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C16A C15A C20A 120.9(7) . . ?
C16A C15A C14A 118.8(7) . . ?
C20A C15A C14A 120.1(7) . . ?
O4A C36A C37A 122.0(7) . . ?
O4A C36A C35A 121.7(7) . . ?
C37A C36A C35A 116.2(7) . . ?
C40A C35A C36A 120.1(7) . . ?
C40A C35A C34A 119.3(7) . . ?
C36A C35A C34A 120.6(6) . . ?
N4A C22A C23A 121.6(7) . . ?
N4A C22A C21A 116.4(6) . . ?
C23A C22A C21A 122.0(7) . . ?
C38A C39A C40A 120.9(7) . . ?
C38A C39A Br7A 119.8(6) . . ?
C40A C39A Br7A 119.3(6) . . ?
C31A C30A C29A 122.1(7) . . ?
C31A C30A Br5A 118.8(6) . . ?
C29A C30A Br5A 119.1(6) . . ?
C38A C37A C36A 123.7(7) . . ?
C38A C37A Br8A 119.4(6) . . ?
C36A C37A Br8A 116.9(6) . . ?
N3A C34A C35A 114.4(6) . . ?
N3A C34A H34C 108.7 . . ?
C35A C34A H34C 108.7 . . ?
N3A C34A H34D 108.7 . . ?
C35A C34A H34D 108.7 . . ?
H34C C34A H34D 107.6 . . ?
C30A C31A C32A 119.2(7) . . ?
C30A C31A H31A 120.4 . . ?
C32A C31A H31A 120.4 . . ?
N2A C2A C3A 122.9(7) . . ?
N2A C2A C1A 117.4(6) . . ?
C3A C2A C1A 119.7(7) . . ?
O2A C20A C15A 121.5(7) . . ?
O2A C20A C19A 122.3(7) . . ?
C15A C20A C19A 116.2(7) . . ?
N3A C21A C22A 112.8(6) . . ?
N3A C21A H21C 109.0 . . ?
C22A C21A H21C 109.0 . . ?
N3A C21A H21D 109.0 . . ?
C22A C21A H21D 109.0 . . ?
H21C C21A H21D 107.8 . . ?
N3A C27A C28A 114.4(6) . . ?
N3A C27A H27C 108.6 . . ?
C28A C27A H27C 108.6 . . ?
N3A C27A H27D 108.6 . . ?
C28A C27A H27D 108.6 . . ?
H27C C27A H27D 107.6 . . ?
N1A C14A C15A 115.9(6) . . ?
N1A C14A H14C 108.3 . . ?
C15A C14A H14C 108.3 . . ?
N1A C14A H14D 108.3 . . ?
C15A C14A H14D 108.3 . . ?
H14C C14A H14D 107.4 . . ?
C17A C18A C19A 118.1(7) . . ?
C17A C18A H18A 121.0 . . ?
C19A C18A H18A 121.0 . . ?
C11A C12A C13A 120.1(7) . . ?
C11A C12A Br2A 119.4(6) . . ?
C13A C12A Br2A 120.5(6) . . ?
N2A C6A C5A 122.6(7) . . ?
N2A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N1A C1A C2A 115.1(6) . . ?
N1A C1A H1AA 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
N1A C1A H1AB 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C12A C11A C10A 120.0(7) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
N4A C26A C25A 123.7(8) . . ?
N4A C26A H26A 118.2 . . ?
C25A C26A H26A 118.2 . . ?
C4A C5A C6A 118.3(7) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
O1A C9A C10A 122.5(7) . . ?
O1A C9A C8A 121.4(7) . . ?
C10A C9A C8A 116.1(7) . . ?
C33A C28A C29A 121.2(7) . . ?
C33A C28A C27A 120.8(7) . . ?
C29A C28A C27A 117.9(7) . . ?
C26A C25A C24A 118.8(8) . . ?
C26A C25A H25A 120.6 . . ?
C24A C25A H25A 120.6 . . ?
C39A C38A C37A 118.5(7) . . ?
C39A C38A H38A 120.8 . . ?
C37A C38A H38A 120.8 . . ?
C13A C8A C9A 120.8(7) . . ?
C13A C8A C7A 120.1(7) . . ?
C9A C8A C7A 118.8(6) . . ?
C18A C17A C16A 121.1(7) . . ?
C18A C17A Br4A 120.0(6) . . ?
C16A C17A Br4A 118.8(6) . . ?
C39A C40A C35A 120.5(7) . . ?
C39A C40A H40A 119.7 . . ?
C35A C40A H40A 119.7 . . ?
C2A C3A C4A 117.5(7) . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A H3A 121.3 . . ?
C18A C19A C20A 123.2(7) . . ?
C18A C19A Br3A 119.2(6) . . ?
C20A C19A Br3A 117.5(6) . . ?
C5A C4A C3A 120.1(7) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C24A C23A C22A 119.8(8) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
N1A C7A C8A 114.7(6) . . ?
N1A C7A H7AA 108.6 . . ?
C8A C7A H7AA 108.6 . . ?
N1A C7A H7AB 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
H7AA C7A H7AB 107.6 . . ?
C23A C24A C25A 118.9(8) . . ?
C23A C24A H24A 120.5 . . ?
C25A C24A H24A 120.5 . . ?
C28A C33A C32A 120.8(7) . . ?
C28A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C32A C31A 119.8(7) . . ?
C33A C32A Br6A 119.2(6) . . ?
C31A C32A Br6A 121.0(6) . . ?
C11A C10A C9A 122.5(7) . . ?
C11A C10A Br1A 118.4(6) . . ?
C9A C10A Br1A 119.1(6) . . ?
C1B N1B C5B 112.4(8) . . ?
C1B N1B C3B 111.9(8) . . ?
C5B N1B C3B 114.7(8) . . ?
C1B N1B H1BA 105.7 . . ?
C5B N1B H1BA 105.7 . . ?
C3B N1B H1BA 105.7 . . ?
N1B C5B C6B 114.3(8) . . ?
N1B C5B H5BA 108.7 . . ?
C6B C5B H5BA 108.7 . . ?
N1B C5B H5BB 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
H5BA C5B H5BB 107.6 . . ?
N1B C3B C4B 110.7(9) . . ?
N1B C3B H3BA 109.5 . . ?
C4B C3B H3BA 109.5 . . ?
N1B C3B H3BB 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
N1B C1B C2B 115.8(9) . . ?
N1B C1B H1BB 108.3 . . ?
C2B C1B H1BB 108.3 . . ?
N1B C1B H1BC 108.3 . . ?
C2B C1B H1BC 108.3 . . ?
H1BB C1B H1BC 107.4 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 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
C7 N1 C1 C2 78.6(7) . . . . ?
C14 N1 C1 C2 -163.9(6) . . . . ?
Gd1 N1 C1 C2 -46.6(6) . . . . ?
C6 N2 C2 C3 3.6(10) . . . . ?
Gd1 N2 C2 C3 -178.0(5) . . . . ?
C6 N2 C2 C1 -179.7(6) . . . . ?
Gd1 N2 C2 C1 -1.3(8) . . . . ?
N1 C1 C2 N2 34.5(9) . . . . ?
N1 C1 C2 C3 -148.7(7) . . . . ?
N2 C2 C3 C4 -2.7(11) . . . . ?
C1 C2 C3 C4 -179.3(7) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C2 N2 C6 C5 -2.4(10) . . . . ?
Gd1 N2 C6 C5 179.3(5) . . . . ?
C4 C5 C6 N2 0.4(11) . . . . ?
C1 N1 C7 C8 -64.2(8) . . . . ?
C14 N1 C7 C8 179.7(6) . . . . ?
Gd1 N1 C7 C8 57.1(7) . . . . ?
N1 C7 C8 C9 125.2(7) . . . . ?
N1 C7 C8 C13 -61.6(9) . . . . ?
C13 C8 C9 C10 1.5(11) . . . . ?
C7 C8 C9 C10 174.6(7) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C8 C9 C10 Br1 -174.4(6) . . . . ?
C9 C10 C11 C12 -0.8(11) . . . . ?
Br1 C10 C11 C12 174.2(6) . . . . ?
C10 C11 C12 C13 -1.1(12) . . . . ?
C10 C11 C12 Br2 -175.8(6) . . . . ?
Gd1 O1 C13 C8 56.1(10) . . . . ?
Gd1 O1 C13 C12 -124.6(7) . . . . ?
C9 C8 C13 O1 176.1(7) . . . . ?
C7 C8 C13 O1 3.0(11) . . . . ?
C9 C8 C13 C12 -3.2(11) . . . . ?
C7 C8 C13 C12 -176.4(6) . . . . ?
C11 C12 C13 O1 -176.2(7) . . . . ?
Br2 C12 C13 O1 -1.5(10) . . . . ?
C11 C12 C13 C8 3.1(11) . . . . ?
Br2 C12 C13 C8 177.8(5) . . . . ?
C1 N1 C14 C15 -172.0(6) . . . . ?
C7 N1 C14 C15 -53.1(8) . . . . ?
Gd1 N1 C14 C15 72.2(6) . . . . ?
N1 C14 C15 C16 118.2(7) . . . . ?
N1 C14 C15 C20 -63.1(8) . . . . ?
C20 C15 C16 C17 -2.4(10) . . . . ?
C14 C15 C16 C17 176.1(6) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C15 C16 C17 Br4 178.8(5) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
Br4 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C20 2.8(11) . . . . ?
C17 C18 C19 Br3 -177.5(5) . . . . ?
Gd1 O2 C20 C15 38.0(11) . . . . ?
Gd1 O2 C20 C19 -144.0(6) . . . . ?
C16 C15 C20 O2 -177.2(6) . . . . ?
C14 C15 C20 O2 4.2(10) . . . . ?
C16 C15 C20 C19 4.7(10) . . . . ?
C14 C15 C20 C19 -173.9(6) . . . . ?
C18 C19 C20 O2 177.0(7) . . . . ?
Br3 C19 C20 O2 -2.7(9) . . . . ?
C18 C19 C20 C15 -4.9(10) . . . . ?
Br3 C19 C20 C15 175.4(5) . . . . ?
C34 N3 C21 C22 -162.1(6) . . . . ?
C27 N3 C21 C22 79.8(7) . . . . ?
Gd1 N3 C21 C22 -46.1(6) . . . . ?
C26 N4 C22 C23 -0.4(10) . . . . ?
Gd1 N4 C22 C23 167.9(5) . . . . ?
C26 N4 C22 C21 176.8(6) . . . . ?
Gd1 N4 C22 C21 -14.9(8) . . . . ?
N3 C21 C22 N4 43.5(9) . . . . ?
N3 C21 C22 C23 -139.3(7) . . . . ?
N4 C22 C23 C24 0.3(11) . . . . ?
C21 C22 C23 C24 -176.8(7) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C23 C24 C25 C26 -1.4(11) . . . . ?
C22 N4 C26 C25 -0.4(11) . . . . ?
Gd1 N4 C26 C25 -168.3(5) . . . . ?
C24 C25 C26 N4 1.4(11) . . . . ?
C21 N3 C27 C28 -58.9(7) . . . . ?
C34 N3 C27 C28 -177.1(6) . . . . ?
Gd1 N3 C27 C28 62.6(7) . . . . ?
N3 C27 C28 C29 113.7(7) . . . . ?
N3 C27 C28 C33 -67.3(8) . . . . ?
C33 C28 C29 C30 0.0(11) . . . . ?
C27 C28 C29 C30 178.9(6) . . . . ?
C28 C29 C30 C31 -5.1(11) . . . . ?
C28 C29 C30 Br5 171.2(5) . . . . ?
C29 C30 C31 C32 4.4(11) . . . . ?
Br5 C30 C31 C32 -171.9(6) . . . . ?
C30 C31 C32 C33 1.5(12) . . . . ?
C30 C31 C32 Br6 -176.9(6) . . . . ?
Gd1 O3 C33 C32 -125.2(6) . . . . ?
Gd1 O3 C33 C28 54.6(9) . . . . ?
C31 C32 C33 O3 173.7(7) . . . . ?
Br6 C32 C33 O3 -7.9(10) . . . . ?
C31 C32 C33 C28 -6.1(11) . . . . ?
Br6 C32 C33 C28 172.3(5) . . . . ?
C29 C28 C33 O3 -174.6(6) . . . . ?
C27 C28 C33 O3 6.5(10) . . . . ?
C29 C28 C33 C32 5.2(10) . . . . ?
C27 C28 C33 C32 -173.7(6) . . . . ?
C21 N3 C34 C35 -168.0(6) . . . . ?
C27 N3 C34 C35 -48.6(7) . . . . ?
Gd1 N3 C34 C35 76.3(6) . . . . ?
N3 C34 C35 C36 121.3(7) . . . . ?
N3 C34 C35 C40 -58.0(9) . . . . ?
C40 C35 C36 C37 0.2(11) . . . . ?
C34 C35 C36 C37 -179.0(6) . . . . ?
C35 C36 C37 C38 0.5(11) . . . . ?
C35 C36 C37 Br8 179.8(5) . . . . ?
C36 C37 C38 C39 -1.0(11) . . . . ?
Br8 C37 C38 C39 179.7(5) . . . . ?
C37 C38 C39 C40 0.7(11) . . . . ?
C37 C38 C39 Br7 -179.9(5) . . . . ?
Gd1 O4 C40 C39 -147.9(6) . . . . ?
Gd1 O4 C40 C35 31.8(12) . . . . ?
C38 C39 C40 O4 179.7(7) . . . . ?
Br7 C39 C40 O4 0.3(10) . . . . ?
C38 C39 C40 C35 0.0(11) . . . . ?
Br7 C39 C40 C35 -179.4(5) . . . . ?
C36 C35 C40 O4 179.8(7) . . . . ?
C34 C35 C40 O4 -0.9(10) . . . . ?
C36 C35 C40 C39 -0.5(10) . . . . ?
C34 C35 C40 C39 178.8(6) . . . . ?
C5S N1S C1S C2S -66.0(10) . . . . ?
C3S N1S C1S C2S 163.3(8) . . . . ?
C5S N1S C3S C4S 48.5(11) . . . . ?
C1S N1S C3S C4S 177.7(8) . . . . ?
C3S N1S C5S C6S -96.9(10) . . . . ?
C1S N1S C5S C6S 134.6(8) . . . . ?
Gd1A O3A C29A C28A -51.1(9) . . . . ?
Gd1A O3A C29A C30A 129.0(6) . . . . ?
C17A C16A C15A C20A 1.2(11) . . . . ?
C17A C16A C15A C14A -175.3(7) . . . . ?
Gd1A O4A C36A C37A 166.6(6) . . . . ?
Gd1A O4A C36A C35A -12.6(12) . . . . ?
O4A C36A C35A C40A 177.5(7) . . . . ?
C37A C36A C35A C40A -1.7(11) . . . . ?
O4A C36A C35A C34A -1.3(11) . . . . ?
C37A C36A C35A C34A 179.5(7) . . . . ?
C26A N4A C22A C23A 0.4(11) . . . . ?
Gd1A N4A C22A C23A -161.8(6) . . . . ?
C26A N4A C22A C21A -178.3(6) . . . . ?
Gd1A N4A C22A C21A 19.5(8) . . . . ?
O3A C29A C30A C31A -179.0(7) . . . . ?
C28A C29A C30A C31A 1.1(11) . . . . ?
O3A C29A C30A Br5A 1.0(10) . . . . ?
C28A C29A C30A Br5A -179.0(5) . . . . ?
O4A C36A C37A C38A -178.2(7) . . . . ?
C35A C36A C37A C38A 1.0(11) . . . . ?
O4A C36A C37A Br8A 2.2(10) . . . . ?
C35A C36A C37A Br8A -178.6(5) . . . . ?
C21A N3A C34A C35A 166.3(6) . . . . ?
C27A N3A C34A C35A 46.6(8) . . . . ?
Gd1A N3A C34A C35A -75.7(6) . . . . ?
C40A C35A C34A N3A -127.4(7) . . . . ?
C36A C35A C34A N3A 51.4(9) . . . . ?
C29A C30A C31A C32A -1.5(11) . . . . ?
Br5A C30A C31A C32A 178.5(6) . . . . ?
C6A N2A C2A C3A -2.4(10) . . . . ?
Gd1A N2A C2A C3A 179.8(5) . . . . ?
C6A N2A C2A C1A 179.3(6) . . . . ?
Gd1A N2A C2A C1A 1.5(8) . . . . ?
Gd1A O2A C20A C15A -18.6(12) . . . . ?
Gd1A O2A C20A C19A 161.4(6) . . . . ?
C16A C15A C20A O2A 179.7(7) . . . . ?
C14A C15A C20A O2A -3.9(11) . . . . ?
C16A C15A C20A C19A -0.3(10) . . . . ?
C14A C15A C20A C19A 176.1(6) . . . . ?
C34A N3A C21A C22A 162.5(6) . . . . ?
C27A N3A C21A C22A -79.9(7) . . . . ?
Gd1A N3A C21A C22A 44.4(7) . . . . ?
N4A C22A C21A N3A -44.6(9) . . . . ?
C23A C22A C21A N3A 136.7(7) . . . . ?
C21A N3A C27A C28A 55.0(8) . . . . ?
C34A N3A C27A C28A 172.1(6) . . . . ?
Gd1A N3A C27A C28A -67.5(7) . . . . ?
C1A N1A C14A C15A 170.1(6) . . . . ?
C7A N1A C14A C15A 49.1(8) . . . . ?
Gd1A N1A C14A C15A -73.0(7) . . . . ?
C16A C15A C14A N1A -127.7(7) . . . . ?
C20A C15A C14A N1A 55.8(9) . . . . ?
C8A C13A C12A C11A -1.3(11) . . . . ?
C8A C13A C12A Br2A 178.7(6) . . . . ?
C2A N2A C6A C5A 1.5(11) . . . . ?
Gd1A N2A C6A C5A 179.3(5) . . . . ?
C7A N1A C1A C2A -81.7(8) . . . . ?
C14A N1A C1A C2A 159.7(6) . . . . ?
Gd1A N1A C1A C2A 42.9(7) . . . . ?
N2A C2A C1A N1A -31.6(9) . . . . ?
C3A C2A C1A N1A 150.1(7) . . . . ?
C13A C12A C11A C10A 2.6(12) . . . . ?
Br2A C12A C11A C10A -177.4(6) . . . . ?
C22A N4A C26A C25A 0.0(11) . . . . ?
Gd1A N4A C26A C25A 161.5(6) . . . . ?
N2A C6A C5A C4A 0.2(11) . . . . ?
Gd1A O1A C9A C10A 126.2(7) . . . . ?
Gd1A O1A C9A C8A -53.3(9) . . . . ?
O3A C29A C28A C33A -179.5(7) . . . . ?
C30A C29A C28A C33A 0.4(11) . . . . ?
O3A C29A C28A C27A -2.9(10) . . . . ?
C30A C29A C28A C27A 177.0(7) . . . . ?
N3A C27A C28A C33A -117.6(8) . . . . ?
N3A C27A C28A C29A 65.8(9) . . . . ?
N4A C26A C25A C24A 0.1(13) . . . . ?
C40A C39A C38A C37A 1.3(12) . . . . ?
Br7A C39A C38A C37A -179.7(6) . . . . ?
C36A C37A C38A C39A -0.8(12) . . . . ?
Br8A C37A C38A C39A 178.8(6) . . . . ?
C12A C13A C8A C9A -1.3(11) . . . . ?
C12A C13A C8A C7A -176.2(7) . . . . ?
O1A C9A C8A C13A -178.0(7) . . . . ?
C10A C9A C8A C13A 2.5(11) . . . . ?
O1A C9A C8A C7A -3.0(11) . . . . ?
C10A C9A C8A C7A 177.5(7) . . . . ?
C19A C18A C17A C16A 0.6(11) . . . . ?
C19A C18A C17A Br4A -178.4(5) . . . . ?
C15A C16A C17A C18A -1.4(11) . . . . ?
C15A C16A C17A Br4A 177.7(5) . . . . ?
C38A C39A C40A C35A -2.1(12) . . . . ?
Br7A C39A C40A C35A 178.9(6) . . . . ?
C36A C35A C40A C39A 2.3(11) . . . . ?
C34A C35A C40A C39A -178.9(7) . . . . ?
N2A C2A C3A C4A 1.6(11) . . . . ?
C1A C2A C3A C4A 179.8(7) . . . . ?
C17A C18A C19A C20A 0.3(11) . . . . ?
C17A C18A C19A Br3A 178.7(5) . . . . ?
O2A C20A C19A C18A 179.6(7) . . . . ?
C15A C20A C19A C18A -0.4(11) . . . . ?
O2A C20A C19A Br3A 1.1(10) . . . . ?
C15A C20A C19A Br3A -178.8(5) . . . . ?
C6A C5A C4A C3A -1.1(11) . . . . ?
C2A C3A C4A C5A 0.2(11) . . . . ?
N4A C22A C23A C24A -0.8(12) . . . . ?
C21A C22A C23A C24A 177.8(7) . . . . ?
C1A N1A C7A C8A 59.3(8) . . . . ?
C14A N1A C7A C8A 176.8(6) . . . . ?
Gd1A N1A C7A C8A -63.4(7) . . . . ?
C13A C8A C7A N1A -119.8(7) . . . . ?
C9A C8A C7A N1A 65.1(9) . . . . ?
C22A C23A C24A C25A 0.9(12) . . . . ?
C26A C25A C24A C23A -0.5(12) . . . . ?
C29A C28A C33A C32A -1.4(12) . . . . ?
C27A C28A C33A C32A -177.9(7) . . . . ?
C28A C33A C32A C31A 1.0(12) . . . . ?
C28A C33A C32A Br6A -179.4(6) . . . . ?
C30A C31A C32A C33A 0.5(11) . . . . ?
C30A C31A C32A Br6A -179.2(6) . . . . ?
C12A C11A C10A C9A -1.2(12) . . . . ?
C12A C11A C10A Br1A 177.5(6) . . . . ?
O1A C9A C10A C11A 179.3(7) . . . . ?
C8A C9A C10A C11A -1.3(11) . . . . ?
O1A C9A C10A Br1A 0.5(10) . . . . ?
C8A C9A C10A Br1A -180.0(5) . . . . ?
C1B N1B C5B C6B 173.7(10) . . . . ?
C3B N1B C5B C6B -57.0(12) . . . . ?
C1B N1B C3B C4B 81.5(11) . . . . ?
C5B N1B C3B C4B -48.0(11) . . . . ?
C5B N1B C1B C2B -160.4(9) . . . . ?
C3B N1B C1B C2B 68.9(12) . . . . ?

_refine_diff_density_max         2.311
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.177

