# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2262684'
loop_
_audit_author_name
_audit_author_address
'Krishna Manna'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H20 Gd N2 O9), (C3 H7 N1 O1)'
_chemical_formula_sum            'C65 H47 Gd2 N5 O19'
_chemical_formula_weight         1516.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.0863(7)
_cell_length_b                   11.5113(7)
_cell_length_c                   12.3707(7)
_cell_angle_alpha                82.110(2)
_cell_angle_beta                 89.574(2)
_cell_angle_gamma                71.204(2)
_cell_volume                     1479.24(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.305
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8088.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker Apex-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32052
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         25.127
_diffrn_reflns_theta_full        25.127
_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             5291
_reflns_number_gt                4565
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-III for windows'
_computing_publication_material  'WinGX suite of programs'
_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)+(0.0390P)²+5.8662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5291
_refine_ls_number_parameters     492
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.075
_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 0.53638(3) 0.88366(2) 0.63917(2) 0.01600(12) Uani 1 1 d . . . . .
C1_1 C 0.2810(16) 0.581(2) 0.0966(13) 0.113(10) Uani 0.5 1 d D . P A -1
H1_1 H 0.306262 0.534624 0.167029 0.135 Uiso 0.5 1 calc R U P A -1
O1_1 O 0.1747(12) 0.653(2) 0.0807(12) 0.134(9) Uani 0.5 1 d D . P A -1
N1_1 N 0.3666(13) 0.5641(16) 0.0146(12) 0.084(6) Uani 0.5 1 d D . P A -1
C2_1 C 0.4918(16) 0.470(2) 0.034(3) 0.134(16) Uani 0.5 1 d D . P A -1
H2A_1 H 0.504868 0.413564 -0.020564 0.201 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.497133 0.423780 0.107182 0.201 Uiso 0.5 1 calc R U P A -1
H2C_1 H 0.557607 0.510605 0.028005 0.201 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.317(3) 0.636(2) -0.0921(13) 0.122(12) Uani 0.5 1 d D . P A -1
H3A_1 H 0.301895 0.581370 -0.140794 0.183 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.378258 0.674579 -0.123909 0.183 Uiso 0.5 1 calc R U P A -1
H3C_1 H 0.235911 0.701101 -0.082904 0.183 Uiso 0.5 1 calc R U P A -1
N1_2 N 0.6953(5) 0.7774(5) 0.7979(4) 0.0306(12) Uani 1 1 d . . . . .
C2_2 C 0.6599(7) 0.7713(6) 0.9017(6) 0.0396(17) Uani 1 1 d . . . . .
C3_2 C 0.7462(9) 0.7028(8) 0.9873(7) 0.068(3) Uani 1 1 d . . . . .
H3_2 H 0.719871 0.697324 1.060501 0.082 Uiso 1 1 calc R U . . .
C4_2 C 0.8708(10) 0.6434(11) 0.9626(8) 0.096(4) Uani 1 1 d . . . . .
H4_2 H 0.932277 0.598475 1.019210 0.115 Uiso 1 1 calc R U . . .
C5_2 C 0.9045(9) 0.6499(11) 0.8568(8) 0.086(4) Uani 1 1 d . . . . .
H5_2 H 0.989140 0.608100 0.838114 0.103 Uiso 1 1 calc R U . . .
C6_2 C 0.8136(7) 0.7183(8) 0.7768(6) 0.0477(19) Uani 1 1 d . . . . .
H6_2 H 0.837882 0.722868 0.702900 0.057 Uiso 1 1 calc R U . . .
N1'_2 N 0.4510(5) 0.8949(5) 0.8323(4) 0.0319(12) Uani 1 1 d . . . . .
C2'_2 C 0.5253(6) 0.8423(6) 0.9216(5) 0.0300(14) Uani 1 1 d . . . . .
C3'_2 C 0.4839(8) 0.8531(7) 1.0270(6) 0.0441(18) Uani 1 1 d . . . . .
H3'_2 H 0.539755 0.812626 1.088410 0.053 Uiso 1 1 calc R U . . .
C4'_2 C 0.3611(9) 0.9233(9) 1.0403(7) 0.060(2) Uani 1 1 d . . . . .
H4'_2 H 0.329850 0.931112 1.111574 0.072 Uiso 1 1 calc R U . . .
C5'_2 C 0.2826(9) 0.9827(10) 0.9500(6) 0.068(3) Uani 1 1 d . . . . .
H5'_2 H 0.197596 1.034282 0.957431 0.081 Uiso 1 1 calc R U . . .
C6'_2 C 0.3318(7) 0.9649(8) 0.8473(6) 0.050(2) Uani 1 1 d . . . . .
H6'_2 H 0.277566 1.004543 0.784668 0.060 Uiso 1 1 calc R U . . .
C1_3 C 0.4363(5) 0.3673(5) 0.3625(4) 0.0185(12) Uani 1 1 d . . . . .
O1_3 O 0.3487(4) 0.3292(3) 0.4006(3) 0.0244(9) Uani 1 1 d . . . . .
O2_3 O 0.5303(4) 0.2958(3) 0.3197(3) 0.0259(9) Uani 1 1 d . . . . .
C2_3 C 0.4355(5) 0.4981(5) 0.3651(4) 0.0190(12) Uani 1 1 d . . . . .
C3_3 C 0.3405(6) 0.5892(5) 0.4119(5) 0.0216(12) Uani 1 1 d . . . . .
C4_3 C 0.3543(7) 0.7051(5) 0.4129(5) 0.0301(15) Uani 1 1 d . . . . .
H4_3 H 0.292574 0.765399 0.447380 0.036 Uiso 1 1 calc R U . . .
C1_4 C 0.4617(6) 0.8631(5) 0.3642(5) 0.0282(14) Uani 1 1 d . . . . .
O1_4 O 0.4926(4) 0.8928(3) 0.4515(3) 0.0201(8) Uani 1 1 d . . . . .
O2_4 O 0.4379(7) 0.9381(4) 0.2805(4) 0.070(2) Uani 1 1 d . . . . .
C2_4 C 0.4551(6) 0.7343(5) 0.3650(5) 0.0264(14) Uani 1 1 d . . . . .
C3_4 C 0.5461(6) 0.6473(5) 0.3175(5) 0.0253(13) Uani 1 1 d . . . . .
C4_4 C 0.5375(6) 0.5298(5) 0.3200(5) 0.0233(13) Uani 1 1 d . . . . .
H4_4 H 0.603584 0.468924 0.290029 0.028 Uiso 1 1 calc R U . . .
C1_5 C 0.7558(5) 0.9615(5) 0.4787(5) 0.0209(12) Uani 1 1 d . . . . .
O1_5 O 0.7253(4) 0.8978(4) 0.5580(3) 0.0262(9) Uani 1 1 d . . . . .
O2_5 O 0.6860(4) 1.0149(4) 0.3946(3) 0.0227(9) Uani 1 1 d . . . . .
C2_5 C 0.8837(5) 0.9783(5) 0.4884(5) 0.0207(12) Uani 1 1 d . . . . .
C3_5 C 0.9602(7) 0.9840(7) 0.4001(5) 0.0366(16) Uani 1 1 d . . . . .
C4_5 C 1.0754(6) 1.0055(7) 0.4119(5) 0.0352(16) Uani 1 1 d . . . . .
H4_5 H 1.126442 1.009000 0.350323 0.042 Uiso 1 1 calc R U . . .
O1_6 O 0.6475(4) 0.6729(4) 0.2645(4) 0.0361(11) Uani 1 1 d D . . . .
C2_6 C 0.7440(6) 0.6814(7) 0.3368(5) 0.0384(16) Uani 1 1 d D . . . .
H2A_6 H 0.763262 0.612272 0.398066 0.046 Uiso 1 1 calc R U . . .
H2B_6 H 0.713123 0.760378 0.367461 0.046 Uiso 1 1 calc R U . . .
C3_6 C 0.8575(7) 0.6756(8) 0.2775(6) 0.054(2) Uani 1 1 d D . . . .
C4_6 C 0.9516(10) 0.6694(15) 0.2292(9) 0.114(5) Uani 1 1 d D . . . .
H4_6 H 1.027115 0.664417 0.190601 0.136 Uiso 1 1 calc R U . . .
O1_7 O 0.247(3) 0.564(5) 0.456(5) 0.027(4) Uani 0.499(11) 1 d D . P B 1
C2_7 C 0.1517(18) 0.663(2) 0.4994(19) 0.039(5) Uani 0.499(11) 1 d D . P B 1
H2A_7 H 0.124539 0.737128 0.442698 0.047 Uiso 0.499(11) 1 calc R U P B 1
H2B_7 H 0.189231 0.685726 0.562531 0.047 Uiso 0.499(11) 1 calc R U P B 1
C3_7 C 0.0412(11) 0.6281(12) 0.5336(11) 0.036(3) Uani 0.499(11) 1 d D . P B 1
C4_7 C -0.0542(11) 0.6084(11) 0.5618(11) 0.035(4) Uani 0.499(11) 1 d D . P B 1
H4_7 H -0.130338 0.592778 0.584348 0.042 Uiso 0.499(11) 1 calc R U P B 1
O1_8 O 0.230(3) 0.553(5) 0.453(5) 0.027(4) Uani 0.501(11) 1 d D . P B 2
C2_8 C 0.121(2) 0.649(3) 0.4847(16) 0.040(5) Uani 0.501(11) 1 d D . P B 2
H2A_8 H 0.047438 0.617118 0.491437 0.049 Uiso 0.501(11) 1 calc R U P B 2
H2B_8 H 0.098192 0.721199 0.426595 0.049 Uiso 0.501(11) 1 calc R U P B 2
C3_8 C 0.1424(12) 0.6881(11) 0.5871(10) 0.035(3) Uani 0.501(11) 1 d D . P B 2
C4_8 C 0.1623(15) 0.7251(13) 0.6691(11) 0.052(4) Uani 0.501(11) 1 d D . P B 2
H4_8 H 0.178092 0.754358 0.734016 0.062 Uiso 0.501(11) 1 calc R U P B 2
O1_9 O 0.9353(12) 0.9374(13) 0.3047(9) 0.081(4) Uani 0.669(10) 1 d D . P C 3
C2_9 C 1.0292(14) 0.9208(13) 0.2188(10) 0.075(4) Uani 0.669(10) 1 d D . P C 3
H2A_9 H 1.115809 0.881308 0.253099 0.090 Uiso 0.669(10) 1 calc R U P C 3
H2B_9 H 1.013944 0.864082 0.171130 0.090 Uiso 0.669(10) 1 calc R U P C 3
C3_9 C 1.0238(15) 1.0366(14) 0.1523(13) 0.079(4) Uani 0.669(10) 1 d D . P C 3
C4_9 C 0.9861(19) 1.1312(14) 0.0893(13) 0.106(6) Uani 0.669(10) 1 d D . P C 3
H4_9 H 0.956433 1.205895 0.039566 0.128 Uiso 0.669(10) 1 calc R U P C 3
O1_10 O 0.908(2) 1.017(3) 0.286(2) 0.081(4) Uani 0.331(10) 1 d D . P C 4
C2_10 C 0.994(3) 1.022(3) 0.196(2) 0.080(8) Uani 0.331(10) 1 d D . P C 4
H2A_10 H 1.016546 1.098853 0.193778 0.096 Uiso 0.331(10) 1 calc R U P C 4
H2B_10 H 0.948111 1.026858 0.126454 0.096 Uiso 0.331(10) 1 calc R U P C 4
C3_10 C 1.111(2) 0.915(3) 0.207(2) 0.079(4) Uani 0.331(10) 1 d D . P C 4
C4_10 C 1.181(3) 0.814(3) 0.192(3) 0.103(12) Uani 0.331(10) 1 d D . P C 4
H4_10 H 1.236136 0.734290 0.180583 0.124 Uiso 0.331(10) 1 calc R U P C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1_4 2.356(4) . ?
Gd1 O1_5 2.359(4) . ?
Gd1 O2_5 2.376(4) 2_676 ?
Gd1 O2_3 2.401(4) 2_666 ?
Gd1 O1_3 2.486(4) 2_666 ?
Gd1 O2_4 2.493(4) 2_676 ?
Gd1 N1_2 2.541(5) . ?
Gd1 N1'_2 2.567(5) . ?
Gd1 O1_4 2.581(4) 2_676 ?
Gd1 C1_3 2.809(5) 2_666 ?
Gd1 C1_4 2.917(6) 2_676 ?
Gd1 Gd1 3.9747(6) 2_676 ?
C1_1 O1_1 1.203(16) . ?
C1_1 N1_1 1.374(14) . ?
C1_1 H1_1 0.9500 . ?
N1_1 C2_1 1.455(18) . ?
N1_1 C3_1 1.467(17) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
N1_2 C6_2 1.312(9) . ?
N1_2 C2_2 1.339(9) . ?
C2_2 C3_2 1.399(10) . ?
C2_2 C2'_2 1.489(10) . ?
C3_2 C4_2 1.382(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.358(13) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.380(11) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N1'_2 C2'_2 1.332(8) . ?
N1'_2 C6'_2 1.335(9) . ?
C2'_2 C3'_2 1.387(10) . ?
C3'_2 C4'_2 1.362(11) . ?
C3'_2 H3'_2 0.9500 . ?
C4'_2 C5'_2 1.376(12) . ?
C4'_2 H4'_2 0.9500 . ?
C5'_2 C6'_2 1.394(10) . ?
C5'_2 H5'_2 0.9500 . ?
C6'_2 H6'_2 0.9500 . ?
C1_3 O1_3 1.253(7) . ?
C1_3 O2_3 1.265(7) . ?
C1_3 C2_3 1.508(7) . ?
C2_3 C4_4 1.387(8) . ?
C2_3 C3_3 1.412(8) . ?
C3_3 O1_7 1.26(4) . ?
C3_3 C4_3 1.392(8) . ?
C3_3 O1_8 1.48(4) . ?
C4_3 C2_4 1.375(9) . ?
C4_3 H4_3 0.9500 . ?
C1_4 O2_4 1.225(7) . ?
C1_4 O1_4 1.258(7) . ?
C1_4 C2_4 1.506(8) . ?
C2_4 C3_4 1.367(9) . ?
C3_4 C4_4 1.382(8) . ?
C3_4 O1_6 1.389(7) . ?
C4_4 H4_4 0.9500 . ?
C1_5 O1_5 1.254(7) . ?
C1_5 O2_5 1.260(7) . ?
C1_5 C2_5 1.500(8) . ?
C2_5 C4_5 1.374(9) 2_776 ?
C2_5 C3_5 1.386(9) . ?
C3_5 C4_5 1.388(9) . ?
C3_5 O1_9 1.425(13) . ?
C3_5 O1_10 1.48(3) . ?
C4_5 H4_5 0.9500 . ?
O1_6 C2_6 1.435(7) . ?
C2_6 C3_6 1.439(8) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.185(9) . ?
C4_6 H4_6 0.9500 . ?
O1_7 C2_7 1.444(11) . ?
C2_7 C3_7 1.452(10) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.192(10) . ?
C4_7 H4_7 0.9500 . ?
O1_8 C2_8 1.443(11) . ?
C2_8 C3_8 1.449(11) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.202(10) . ?
C4_8 H4_8 0.9500 . ?
O1_9 C2_9 1.470(10) . ?
C2_9 C3_9 1.451(10) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.202(11) . ?
C4_9 H4_9 0.9500 . ?
O1_10 C2_10 1.459(13) . ?
C2_10 C3_10 1.469(12) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.213(12) . ?
C4_10 H4_10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_4 Gd1 O1_5 76.71(14) . . ?
O1_4 Gd1 O2_5 72.41(13) . 2_676 ?
O1_5 Gd1 O2_5 136.34(13) . 2_676 ?
O1_4 Gd1 O2_3 90.66(13) . 2_666 ?
O1_5 Gd1 O2_3 128.40(13) . 2_666 ?
O2_5 Gd1 O2_3 82.40(13) 2_676 2_666 ?
O1_4 Gd1 O1_3 75.71(13) . 2_666 ?
O1_5 Gd1 O1_3 75.29(13) . 2_666 ?
O2_5 Gd1 O1_3 124.01(13) 2_676 2_666 ?
O2_3 Gd1 O1_3 53.13(13) 2_666 2_666 ?
O1_4 Gd1 O2_4 122.85(14) . 2_676 ?
O1_5 Gd1 O2_4 79.4(2) . 2_676 ?
O2_5 Gd1 O2_4 92.18(19) 2_676 2_676 ?
O2_3 Gd1 O2_4 142.76(17) 2_666 2_676 ?
O1_3 Gd1 O2_4 143.75(19) 2_666 2_676 ?
O1_4 Gd1 N1_2 145.10(15) . . ?
O1_5 Gd1 N1_2 80.25(16) . . ?
O2_5 Gd1 N1_2 139.85(16) 2_676 . ?
O2_3 Gd1 N1_2 83.44(16) 2_666 . ?
O1_3 Gd1 N1_2 73.29(15) 2_666 . ?
O2_4 Gd1 N1_2 77.24(18) 2_676 . ?
O1_4 Gd1 N1'_2 147.88(15) . . ?
O1_5 Gd1 N1'_2 134.46(16) . . ?
O2_5 Gd1 N1'_2 77.11(15) 2_676 . ?
O2_3 Gd1 N1'_2 75.32(15) 2_666 . ?
O1_3 Gd1 N1'_2 114.88(15) 2_666 . ?
O2_4 Gd1 N1'_2 67.57(18) 2_676 . ?
N1_2 Gd1 N1'_2 62.98(17) . . ?
O1_4 Gd1 O1_4 72.87(13) . 2_676 ?
O1_5 Gd1 O1_4 68.85(13) . 2_676 ?
O2_5 Gd1 O1_4 73.00(13) 2_676 2_676 ?
O2_3 Gd1 O1_4 153.50(13) 2_666 2_676 ?
O1_3 Gd1 O1_4 136.53(12) 2_666 2_676 ?
O2_4 Gd1 O1_4 50.12(14) 2_676 2_676 ?
N1_2 Gd1 O1_4 121.90(14) . 2_676 ?
N1'_2 Gd1 O1_4 107.71(14) . 2_676 ?
O1_4 Gd1 C1_3 81.54(14) . 2_666 ?
O1_5 Gd1 C1_3 101.78(15) . 2_666 ?
O2_5 Gd1 C1_3 103.33(15) 2_676 2_666 ?
O2_3 Gd1 C1_3 26.67(14) 2_666 2_666 ?
O1_3 Gd1 C1_3 26.49(14) 2_666 2_666 ?
O2_4 Gd1 C1_3 154.53(16) 2_676 2_666 ?
N1_2 Gd1 C1_3 77.90(16) . 2_666 ?
N1'_2 Gd1 C1_3 96.03(16) . 2_666 ?
O1_4 Gd1 C1_3 154.09(14) 2_676 2_666 ?
O1_4 Gd1 C1_4 98.28(15) . 2_676 ?
O1_5 Gd1 C1_4 72.02(16) . 2_676 ?
O2_5 Gd1 C1_4 82.64(16) 2_676 2_676 ?
O2_3 Gd1 C1_4 159.35(16) 2_666 2_676 ?
O1_3 Gd1 C1_4 147.26(16) 2_666 2_676 ?
O2_4 Gd1 C1_4 24.60(15) 2_676 2_676 ?
N1_2 Gd1 C1_4 99.11(17) . 2_676 ?
N1'_2 Gd1 C1_4 87.52(17) . 2_676 ?
O1_4 Gd1 C1_4 25.53(14) 2_676 2_676 ?
C1_3 Gd1 C1_4 173.59(17) 2_666 2_676 ?
O1_4 Gd1 Gd1 38.36(9) . 2_676 ?
O1_5 Gd1 Gd1 68.25(10) . 2_676 ?
O2_5 Gd1 Gd1 68.34(9) 2_676 2_676 ?
O2_3 Gd1 Gd1 126.01(10) 2_666 2_676 ?
O1_3 Gd1 Gd1 108.96(10) 2_666 2_676 ?
O2_4 Gd1 Gd1 84.56(11) 2_676 2_676 ?
N1_2 Gd1 Gd1 146.04(12) . 2_676 ?
N1'_2 Gd1 Gd1 134.40(12) . 2_676 ?
O1_4 Gd1 Gd1 34.51(8) 2_676 2_676 ?
C1_3 Gd1 Gd1 119.80(11) 2_666 2_676 ?
C1_4 Gd1 Gd1 59.96(12) 2_676 2_676 ?
O1_1 C1_1 N1_1 121.2(15) . . ?
O1_1 C1_1 H1_1 119.4 . . ?
N1_1 C1_1 H1_1 119.4 . . ?
C1_1 N1_1 C2_1 120.1(15) . . ?
C1_1 N1_1 C3_1 115.0(13) . . ?
C2_1 N1_1 C3_1 124.5(18) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C6_2 N1_2 C2_2 119.0(6) . . ?
C6_2 N1_2 Gd1 118.7(5) . . ?
C2_2 N1_2 Gd1 122.1(4) . . ?
N1_2 C2_2 C3_2 121.3(7) . . ?
N1_2 C2_2 C2'_2 116.9(6) . . ?
C3_2 C2_2 C2'_2 121.8(7) . . ?
C4_2 C3_2 C2_2 118.4(8) . . ?
C4_2 C3_2 H3_2 120.8 . . ?
C2_2 C3_2 H3_2 120.8 . . ?
C5_2 C4_2 C3_2 119.3(8) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 118.9(9) . . ?
C4_2 C5_2 H5_2 120.6 . . ?
C6_2 C5_2 H5_2 120.6 . . ?
N1_2 C6_2 C5_2 123.1(8) . . ?
N1_2 C6_2 H6_2 118.5 . . ?
C5_2 C6_2 H6_2 118.5 . . ?
C2'_2 N1'_2 C6'_2 116.8(6) . . ?
C2'_2 N1'_2 Gd1 122.3(4) . . ?
C6'_2 N1'_2 Gd1 120.5(4) . . ?
N1'_2 C2'_2 C3'_2 123.6(6) . . ?
N1'_2 C2'_2 C2_2 115.4(6) . . ?
C3'_2 C2'_2 C2_2 121.0(6) . . ?
C4'_2 C3'_2 C2'_2 118.5(7) . . ?
C4'_2 C3'_2 H3'_2 120.8 . . ?
C2'_2 C3'_2 H3'_2 120.8 . . ?
C3'_2 C4'_2 C5'_2 119.7(7) . . ?
C3'_2 C4'_2 H4'_2 120.2 . . ?
C5'_2 C4'_2 H4'_2 120.2 . . ?
C4'_2 C5'_2 C6'_2 117.9(8) . . ?
C4'_2 C5'_2 H5'_2 121.0 . . ?
C6'_2 C5'_2 H5'_2 121.0 . . ?
N1'_2 C6'_2 C5'_2 123.4(7) . . ?
N1'_2 C6'_2 H6'_2 118.3 . . ?
C5'_2 C6'_2 H6'_2 118.3 . . ?
O1_3 C1_3 O2_3 120.5(5) . . ?
O1_3 C1_3 C2_3 122.4(5) . . ?
O2_3 C1_3 C2_3 117.1(5) . . ?
O1_3 C1_3 Gd1 62.2(3) . 2_666 ?
O2_3 C1_3 Gd1 58.4(3) . 2_666 ?
C2_3 C1_3 Gd1 174.4(4) . 2_666 ?
C1_3 O1_3 Gd1 91.3(3) . 2_666 ?
C1_3 O2_3 Gd1 94.9(3) . 2_666 ?
C4_4 C2_3 C3_3 117.8(5) . . ?
C4_4 C2_3 C1_3 117.3(5) . . ?
C3_3 C2_3 C1_3 124.9(5) . . ?
O1_7 C3_3 C4_3 120.5(16) . . ?
O1_7 C3_3 C2_3 120.4(17) . . ?
C4_3 C3_3 C2_3 119.0(5) . . ?
C4_3 C3_3 O1_8 125.1(14) . . ?
C2_3 C3_3 O1_8 115.9(13) . . ?
C2_4 C4_3 C3_3 121.5(6) . . ?
C2_4 C4_3 H4_3 119.3 . . ?
C3_3 C4_3 H4_3 119.3 . . ?
O2_4 C1_4 O1_4 120.1(5) . . ?
O2_4 C1_4 C2_4 121.1(5) . . ?
O1_4 C1_4 C2_4 118.8(5) . . ?
O2_4 C1_4 Gd1 58.0(3) . 2_676 ?
O1_4 C1_4 Gd1 62.2(3) . 2_676 ?
C2_4 C1_4 Gd1 177.7(5) . 2_676 ?
C1_4 O1_4 Gd1 159.8(4) . . ?
C1_4 O1_4 Gd1 92.3(3) . 2_676 ?
Gd1 O1_4 Gd1 107.13(13) . 2_676 ?
C1_4 O2_4 Gd1 97.4(4) . 2_676 ?
C3_4 C2_4 C4_3 119.8(5) . . ?
C3_4 C2_4 C1_4 121.1(6) . . ?
C4_3 C2_4 C1_4 119.1(6) . . ?
C2_4 C3_4 C4_4 119.7(6) . . ?
C2_4 C3_4 O1_6 122.3(5) . . ?
C4_4 C3_4 O1_6 118.0(5) . . ?
C3_4 C4_4 C2_3 122.1(6) . . ?
C3_4 C4_4 H4_4 119.0 . . ?
C2_3 C4_4 H4_4 119.0 . . ?
O1_5 C1_5 O2_5 125.2(5) . . ?
O1_5 C1_5 C2_5 116.4(5) . . ?
O2_5 C1_5 C2_5 118.4(5) . . ?
C1_5 O1_5 Gd1 137.6(4) . . ?
C1_5 O2_5 Gd1 134.6(4) . 2_676 ?
C4_5 C2_5 C3_5 118.3(5) 2_776 . ?
C4_5 C2_5 C1_5 118.7(5) 2_776 . ?
C3_5 C2_5 C1_5 122.9(5) . . ?
C2_5 C3_5 C4_5 120.9(6) . . ?
C2_5 C3_5 O1_9 118.2(6) . . ?
C4_5 C3_5 O1_9 119.1(7) . . ?
C2_5 C3_5 O1_10 122.3(10) . . ?
C4_5 C3_5 O1_10 112.7(10) . . ?
C2_5 C4_5 C3_5 120.8(6) 2_776 . ?
C2_5 C4_5 H4_5 119.6 2_776 . ?
C3_5 C4_5 H4_5 119.6 . . ?
C3_4 O1_6 C2_6 114.0(5) . . ?
O1_6 C2_6 C3_6 109.3(5) . . ?
O1_6 C2_6 H2A_6 109.8 . . ?
C3_6 C2_6 H2A_6 109.8 . . ?
O1_6 C2_6 H2B_6 109.8 . . ?
C3_6 C2_6 H2B_6 109.8 . . ?
H2A_6 C2_6 H2B_6 108.3 . . ?
C4_6 C3_6 C2_6 179.2(13) . . ?
C3_6 C4_6 H4_6 180.0 . . ?
C3_3 O1_7 C2_7 117(3) . . ?
O1_7 C2_7 C3_7 111.8(19) . . ?
O1_7 C2_7 H2A_7 109.3 . . ?
C3_7 C2_7 H2A_7 109.3 . . ?
O1_7 C2_7 H2B_7 109.3 . . ?
C3_7 C2_7 H2B_7 109.3 . . ?
H2A_7 C2_7 H2B_7 107.9 . . ?
C4_7 C3_7 C2_7 175.1(16) . . ?
C3_7 C4_7 H4_7 180.0 . . ?
C2_8 O1_8 C3_3 118(3) . . ?
O1_8 C2_8 C3_8 113(2) . . ?
O1_8 C2_8 H2A_8 109.0 . . ?
C3_8 C2_8 H2A_8 109.0 . . ?
O1_8 C2_8 H2B_8 109.0 . . ?
C3_8 C2_8 H2B_8 109.0 . . ?
H2A_8 C2_8 H2B_8 107.8 . . ?
C4_8 C3_8 C2_8 176.8(18) . . ?
C3_8 C4_8 H4_8 180.0 . . ?
C3_5 O1_9 C2_9 118.8(10) . . ?
C3_9 C2_9 O1_9 112.8(12) . . ?
C3_9 C2_9 H2A_9 109.0 . . ?
O1_9 C2_9 H2A_9 109.0 . . ?
C3_9 C2_9 H2B_9 109.0 . . ?
O1_9 C2_9 H2B_9 109.0 . . ?
H2A_9 C2_9 H2B_9 107.8 . . ?
C4_9 C3_9 C2_9 161.5(19) . . ?
C3_9 C4_9 H4_9 180.0 . . ?
C2_10 O1_10 C3_5 120(2) . . ?
O1_10 C2_10 C3_10 112.6(19) . . ?
O1_10 C2_10 H2A_10 109.1 . . ?
C3_10 C2_10 H2A_10 109.1 . . ?
O1_10 C2_10 H2B_10 109.1 . . ?
C3_10 C2_10 H2B_10 109.1 . . ?
H2A_10 C2_10 H2B_10 107.8 . . ?
C4_10 C3_10 C2_10 157(3) . . ?
C3_10 C4_10 H4_10 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_1 C1_1 N1_1 C2_1 -176(2) . . . . ?
O1_1 C1_1 N1_1 C3_1 -2(4) . . . . ?
C6_2 N1_2 C2_2 C3_2 -0.4(11) . . . . ?
Gd1 N1_2 C2_2 C3_2 174.1(6) . . . . ?
C6_2 N1_2 C2_2 C2'_2 178.6(6) . . . . ?
Gd1 N1_2 C2_2 C2'_2 -6.9(8) . . . . ?
N1_2 C2_2 C3_2 C4_2 1.5(14) . . . . ?
C2'_2 C2_2 C3_2 C4_2 -177.5(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.0(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 1(2) . . . . ?
C2_2 N1_2 C6_2 C5_2 -0.2(13) . . . . ?
Gd1 N1_2 C6_2 C5_2 -174.9(8) . . . . ?
C4_2 C5_2 C6_2 N1_2 -0.3(17) . . . . ?
C6'_2 N1'_2 C2'_2 C3'_2 2.3(10) . . . . ?
Gd1 N1'_2 C2'_2 C3'_2 175.9(5) . . . . ?
C6'_2 N1'_2 C2'_2 C2_2 -176.4(6) . . . . ?
Gd1 N1'_2 C2'_2 C2_2 -2.8(8) . . . . ?
N1_2 C2_2 C2'_2 N1'_2 6.2(9) . . . . ?
C3_2 C2_2 C2'_2 N1'_2 -174.8(7) . . . . ?
N1_2 C2_2 C2'_2 C3'_2 -172.6(6) . . . . ?
C3_2 C2_2 C2'_2 C3'_2 6.5(11) . . . . ?
N1'_2 C2'_2 C3'_2 C4'_2 -1.2(11) . . . . ?
C2_2 C2'_2 C3'_2 C4'_2 177.4(7) . . . . ?
C2'_2 C3'_2 C4'_2 C5'_2 -1.1(13) . . . . ?
C3'_2 C4'_2 C5'_2 C6'_2 2.1(15) . . . . ?
C2'_2 N1'_2 C6'_2 C5'_2 -1.1(12) . . . . ?
Gd1 N1'_2 C6'_2 C5'_2 -174.9(7) . . . . ?
C4'_2 C5'_2 C6'_2 N1'_2 -1.0(15) . . . . ?
O2_3 C1_3 O1_3 Gd1 3.6(5) . . . 2_666 ?
C2_3 C1_3 O1_3 Gd1 -176.4(5) . . . 2_666 ?
O1_3 C1_3 O2_3 Gd1 -3.8(6) . . . 2_666 ?
C2_3 C1_3 O2_3 Gd1 176.3(4) . . . 2_666 ?
O1_3 C1_3 C2_3 C4_4 -179.8(5) . . . . ?
O2_3 C1_3 C2_3 C4_4 0.2(8) . . . . ?
O1_3 C1_3 C2_3 C3_3 1.7(9) . . . . ?
O2_3 C1_3 C2_3 C3_3 -178.3(5) . . . . ?
C4_4 C2_3 C3_3 O1_7 -178(3) . . . . ?
C1_3 C2_3 C3_3 O1_7 0(4) . . . . ?
C4_4 C2_3 C3_3 C4_3 -1.2(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 177.2(5) . . . . ?
C4_4 C2_3 C3_3 O1_8 177(3) . . . . ?
C1_3 C2_3 C3_3 O1_8 -5(3) . . . . ?
O1_7 C3_3 C4_3 C2_4 180(3) . . . . ?
C2_3 C3_3 C4_3 C2_4 2.9(9) . . . . ?
O1_8 C3_3 C4_3 C2_4 -175(3) . . . . ?
O2_4 C1_4 O1_4 Gd1 166.9(8) . . . . ?
C2_4 C1_4 O1_4 Gd1 -13.2(15) . . . . ?
Gd1 C1_4 O1_4 Gd1 164.4(12) 2_676 . . . ?
O2_4 C1_4 O1_4 Gd1 2.4(7) . . . 2_676 ?
C2_4 C1_4 O1_4 Gd1 -177.6(5) . . . 2_676 ?
O1_4 C1_4 O2_4 Gd1 -2.5(8) . . . 2_676 ?
C2_4 C1_4 O2_4 Gd1 177.5(5) . . . 2_676 ?
C3_3 C4_3 C2_4 C3_4 -1.6(9) . . . . ?
C3_3 C4_3 C2_4 C1_4 177.3(5) . . . . ?
O2_4 C1_4 C2_4 C3_4 73.1(9) . . . . ?
O1_4 C1_4 C2_4 C3_4 -106.8(7) . . . . ?
O2_4 C1_4 C2_4 C4_3 -105.7(8) . . . . ?
O1_4 C1_4 C2_4 C4_3 74.3(8) . . . . ?
C4_3 C2_4 C3_4 C4_4 -1.4(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 179.7(5) . . . . ?
C4_3 C2_4 C3_4 O1_6 177.6(5) . . . . ?
C1_4 C2_4 C3_4 O1_6 -1.2(9) . . . . ?
C2_4 C3_4 C4_4 C2_3 3.2(9) . . . . ?
O1_6 C3_4 C4_4 C2_3 -175.9(5) . . . . ?
C3_3 C2_3 C4_4 C3_4 -1.8(9) . . . . ?
C1_3 C2_3 C4_4 C3_4 179.6(5) . . . . ?
O2_5 C1_5 O1_5 Gd1 -25.1(9) . . . . ?
C2_5 C1_5 O1_5 Gd1 152.3(4) . . . . ?
O1_5 C1_5 O2_5 Gd1 35.8(8) . . . 2_676 ?
C2_5 C1_5 O2_5 Gd1 -141.6(4) . . . 2_676 ?
O1_5 C1_5 C2_5 C4_5 -38.3(8) . . . 2_776 ?
O2_5 C1_5 C2_5 C4_5 139.3(6) . . . 2_776 ?
O1_5 C1_5 C2_5 C3_5 144.7(6) . . . . ?
O2_5 C1_5 C2_5 C3_5 -37.6(8) . . . . ?
C4_5 C2_5 C3_5 C4_5 0.0(12) 2_776 . . . ?
C1_5 C2_5 C3_5 C4_5 177.0(6) . . . . ?
C4_5 C2_5 C3_5 O1_9 164.6(9) 2_776 . . . ?
C1_5 C2_5 C3_5 O1_9 -18.5(11) . . . . ?
C4_5 C2_5 C3_5 O1_10 -155.7(14) 2_776 . . . ?
C1_5 C2_5 C3_5 O1_10 21.2(16) . . . . ?
C2_5 C3_5 C4_5 C2_5 0.0(12) . . . 2_776 ?
O1_9 C3_5 C4_5 C2_5 -164.4(9) . . . 2_776 ?
O1_10 C3_5 C4_5 C2_5 157.9(13) . . . 2_776 ?
C2_4 C3_4 O1_6 C2_6 74.2(7) . . . . ?
C4_4 C3_4 O1_6 C2_6 -106.8(6) . . . . ?
C3_4 O1_6 C2_6 C3_6 165.2(6) . . . . ?
C4_3 C3_3 O1_7 C2_7 5(6) . . . . ?
C2_3 C3_3 O1_7 C2_7 -178(3) . . . . ?
C3_3 O1_7 C2_7 C3_7 172(4) . . . . ?
C4_3 C3_3 O1_8 C2_8 8(6) . . . . ?
C2_3 C3_3 O1_8 C2_8 -170(3) . . . . ?
C3_3 O1_8 C2_8 C3_8 -74(5) . . . . ?
C2_5 C3_5 O1_9 C2_9 -168.5(10) . . . . ?
C4_5 C3_5 O1_9 C2_9 -3.7(16) . . . . ?
C3_5 O1_9 C2_9 C3_9 -77.0(17) . . . . ?
O1_9 C2_9 C3_9 C4_9 -66(6) . . . . ?
C2_5 C3_5 O1_10 C2_10 179.3(18) . . . . ?
C4_5 C3_5 O1_10 C2_10 22(3) . . . . ?
C3_5 O1_10 C2_10 C3_10 47(4) . . . . ?
O1_10 C2_10 C3_10 C4_10 96(8) . . . . ?

_refine_diff_density_max         2.063
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.142


_vrf_PLAT213_3a                  
;
PROBLEM: Atom O2_4 has ADP max/min Ratio .....4.3 prolat
RESPONSE: O2_4 is O of carboxylate unit which is disordered. 
We have tried to solve by suitable disorder modelling, but
could not fix it. The maximum electron density found has been assigned.
;
_vrf_PLAT220_3a                  
;
PROBLEM: NonSolvent Resd 1  C Ueq(max)/Ueq(min) Range 6.1 Ratio  
RESPONSE: Dynamically disordered side-chains (that are tethered to a 
relatively rigid backbone) may exhibit such unusual ratios. Although 
here we have collected the low temperature data, still the hanging 
alkyne moieties which are attached with the particular atom are not 
stabilizing which gave rise to this alert.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2262689'
loop_
_audit_author_name
_audit_author_address
'Krishna Manna'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C33 H20 Dy N2 O9), 2(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C69 H47 Dy2 N5 O19'
_chemical_formula_weight         1575.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.2737(9)
_cell_length_b                   11.4250(9)
_cell_length_c                   12.9730(10)
_cell_angle_alpha                80.419(3)
_cell_angle_beta                 72.423(3)
_cell_angle_gamma                72.442(3)
_cell_volume                     1513.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8593
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.533
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;  
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1703 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.7758.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27178
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5339
_reflns_number_gt                4408
_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       'Bruker APEX-II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0297P)²+4.1609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     516
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.019
_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
Dy1 Dy 0.49708(3) 0.61865(2) 0.37688(2) 0.01899(11) Uani 1 1 d . . . . .
C1_1 C 0.3781(19) 0.0801(17) -0.0219(18) 0.084(7) Uani 0.5 1 d D . P A -1
H1_1 H 0.359843 0.104207 -0.088739 0.101 Uiso 0.5 1 calc R U P A -1
O1_1 O 0.3024(13) 0.1229(13) 0.0694(17) 0.109(6) Uani 0.5 1 d D . P A -1
N1_1 N 0.490(3) -0.007(4) -0.006(2) 0.057(8) Uani 0.5 1 d D . P A -1
C2_1 C 0.5955(19) -0.0535(18) -0.0938(16) 0.074(6) Uani 0.5 1 d D . P A -1
H2A_1 H 0.564233 -0.057571 -0.153878 0.111 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.642144 -0.134447 -0.072035 0.111 Uiso 0.5 1 calc R U P A -1
H2C_1 H 0.651866 -0.000169 -0.115207 0.111 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.520(3) -0.020(2) 0.0971(17) 0.097(9) Uani 0.5 1 d D . P A -1
H3A_1 H 0.529427 0.055960 0.110282 0.146 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.598599 -0.083893 0.095542 0.146 Uiso 0.5 1 calc R U P A -1
H3C_1 H 0.450696 -0.042407 0.153821 0.146 Uiso 0.5 1 calc R U P A -1
N1_2 N 0.4039(5) 0.7085(4) 0.2198(4) 0.0291(13) Uani 1 1 d . . . . .
C2_2 C 0.2825(7) 0.7756(6) 0.2336(6) 0.0381(17) Uani 1 1 d . . . . .
H2_2 H 0.235132 0.798783 0.302783 0.046 Uiso 1 1 calc R U . . .
C3_2 C 0.2220(8) 0.8132(7) 0.1496(7) 0.054(2) Uani 1 1 d . . . . .
H3_2 H 0.136598 0.860407 0.162402 0.065 Uiso 1 1 calc R U . . .
C4_2 C 0.2905(9) 0.7794(7) 0.0498(7) 0.052(2) Uani 1 1 d . . . . .
H4_2 H 0.252193 0.804579 -0.007286 0.062 Uiso 1 1 calc R U . . .
C5_2 C 0.4931(9) 0.6676(7) -0.0729(6) 0.054(2) Uani 1 1 d . . . . .
H5_2 H 0.457514 0.689960 -0.131713 0.064 Uiso 1 1 calc R U . . .
C6_2 C 0.6151(9) 0.5979(7) -0.0874(6) 0.053(2) Uani 1 1 d . . . . .
H6_2 H 0.662653 0.573224 -0.156079 0.064 Uiso 1 1 calc R U . . .
C7_2 C 0.7985(9) 0.4855(8) -0.0109(7) 0.058(2) Uani 1 1 d . . . . .
H7_2 H 0.849683 0.459995 -0.078430 0.069 Uiso 1 1 calc R U . . .
C8_2 C 0.8457(8) 0.4492(8) 0.0769(7) 0.060(2) Uani 1 1 d . . . . .
H8_2 H 0.928568 0.397551 0.070595 0.072 Uiso 1 1 calc R U . . .
C9_2 C 0.7676(7) 0.4908(7) 0.1778(6) 0.0461(19) Uani 1 1 d . . . . .
H9_2 H 0.801292 0.465358 0.237486 0.055 Uiso 1 1 calc R U . . .
N10_2 N 0.6495(5) 0.5636(4) 0.1927(4) 0.0310(13) Uani 1 1 d . . . . .
C11_2 C 0.6017(7) 0.5987(5) 0.1039(5) 0.0299(15) Uani 1 1 d . . . . .
C12_2 C 0.6733(8) 0.5611(6) -0.0005(6) 0.0433(18) Uani 1 1 d . . . . .
C13_2 C 0.4169(8) 0.7079(6) 0.0303(6) 0.0435(19) Uani 1 1 d . . . . .
C14_2 C 0.4715(7) 0.6744(5) 0.1195(5) 0.0305(16) Uani 1 1 d . . . . .
O1_3 O 0.2870(4) 0.6026(3) 0.4597(3) 0.0267(10) Uani 1 1 d D . . . .
O2_3 O 0.2949(4) 0.4483(3) 0.5906(3) 0.0248(9) Uani 1 1 d D . . . .
C1_3 C 0.2409(5) 0.5219(5) 0.5253(5) 0.0194(13) Uani 1 1 d D . . . .
C2_3 C 0.1141(5) 0.5114(5) 0.5164(5) 0.0201(13) Uani 1 1 d D . . . .
C3_3 C 0.0259(6) 0.4636(5) 0.5998(5) 0.0255(14) Uani 1 1 d D . . . .
C4_3 C -0.0848(5) 0.4529(5) 0.5822(5) 0.0230(13) Uani 1 1 d D . . . .
H4_3 H -0.142151 0.420323 0.638938 0.028 Uiso 1 1 calc R U . . .
O1_4 O 0.4666(4) 0.6022(3) 0.5665(3) 0.0200(9) Uani 1 1 d D . . . .
O2_4 O 0.5526(5) 0.5467(3) 0.7030(4) 0.0361(12) Uani 1 1 d D . . . .
C1_4 C 0.5126(6) 0.6272(5) 0.6370(5) 0.0249(14) Uani 1 1 d D . . . .
C2_4 C 0.5148(5) 0.7583(4) 0.6362(4) 0.0195(12) Uani 1 1 d D . . . .
C3_4 C 0.4030(6) 0.8505(5) 0.6682(6) 0.0301(15) Uani 1 1 d D . . . .
C4_4 C 0.4090(6) 0.9704(5) 0.6654(5) 0.0289(15) Uani 1 1 d D . . . .
H4_4 H 0.333126 1.032262 0.686634 0.035 Uiso 1 1 calc R U . . .
O1_5 O 0.4182(4) 1.2063(3) 0.6737(3) 0.0251(9) Uani 1 1 d D . . . .
O2_5 O 0.6219(4) 1.1708(3) 0.5829(3) 0.0267(10) Uani 1 1 d D . . . .
C1_5 C 0.5233(6) 1.1331(5) 0.6278(5) 0.0216(13) Uani 1 1 d D . . . .
C2_5 C 0.5266(5) 0.9995(4) 0.6312(5) 0.0208(13) Uani 1 1 d D . . . .
C3_5 C 0.6386(6) 0.9052(5) 0.6024(6) 0.0315(15) Uani 1 1 d D . . . .
C4_5 C 0.6317(6) 0.7854(5) 0.6062(6) 0.0336(16) Uani 1 1 d D . . . .
H4_5 H 0.707461 0.722499 0.588189 0.040 Uiso 1 1 calc R U . . .
O1_6 O 0.0421(4) 0.4300(4) 0.7042(4) 0.0321(10) Uani 1 1 d D U . . .
C2_6 C 0.1046(7) 0.2996(6) 0.7189(5) 0.0424(17) Uani 1 1 d D U . . .
H2A_6 H 0.059724 0.252079 0.696543 0.051 Uiso 1 1 calc R U . . .
H2B_6 H 0.193001 0.281821 0.674035 0.051 Uiso 1 1 calc R U . . .
C3_6 C 0.1033(10) 0.2649(9) 0.8311(7) 0.081(3) Uani 1 1 d D U . . .
C4_6 C 0.1107(17) 0.2297(13) 0.9204(8) 0.183(9) Uani 1 1 d D U . . .
H4_6 H 0.116549 0.202064 0.990789 0.219 Uiso 1 1 calc R U . . .
O1_7 O 0.754(3) 0.937(5) 0.557(4) 0.057(5) Uani 0.466(11) 1 d D U P B 1
C2_7 C 0.8630(17) 0.8318(18) 0.550(2) 0.073(7) Uani 0.466(11) 1 d D U P B 1
H2A_7 H 0.860720 0.775128 0.503355 0.087 Uiso 0.466(11) 1 calc R U P B 1
H2B_7 H 0.860641 0.789444 0.621818 0.087 Uiso 0.466(11) 1 calc R U P B 1
C3_7 C 0.9807(14) 0.8715(16) 0.507(2) 0.076(7) Uani 0.466(11) 1 d D U P B 1
C4_7 C 1.0875(14) 0.8853(16) 0.4781(18) 0.079(8) Uani 0.466(11) 1 d D U P B 1
H4_7 H 1.170352 0.895943 0.455377 0.095 Uiso 0.466(11) 1 calc R U P B 1
O1_8 O 0.761(3) 0.927(4) 0.576(4) 0.057(5) Uani 0.534(11) 1 d D U P B 2
C2_8 C 0.879(2) 0.833(3) 0.576(2) 0.136(11) Uani 0.534(11) 1 d D U P B 2
H2A_8 H 0.952464 0.867574 0.546113 0.163 Uiso 0.534(11) 1 calc R U P B 2
H2B_8 H 0.888733 0.769131 0.530717 0.163 Uiso 0.534(11) 1 calc R U P B 2
C3_8 C 0.8775(17) 0.7790(18) 0.6867(17) 0.090(6) Uani 0.534(11) 1 d D U P B 2
C4_8 C 0.887(2) 0.721(2) 0.7704(18) 0.121(9) Uani 0.534(11) 1 d D U P B 2
H4_8 H 0.895166 0.676543 0.835827 0.146 Uiso 0.534(11) 1 calc R U P B 2
O1_9 O 0.2929(16) 0.811(2) 0.6932(16) 0.044(4) Uani 0.549(11) 1 d D U P C 3
C2_9 C 0.1737(14) 0.9036(14) 0.6967(14) 0.064(4) Uani 0.549(11) 1 d D U P C 3
H2A_9 H 0.112744 0.868575 0.681727 0.077 Uiso 0.549(11) 1 calc R U P C 3
H2B_9 H 0.188041 0.970337 0.641637 0.077 Uiso 0.549(11) 1 calc R U P C 3
C3_9 C 0.1217(14) 0.9500(15) 0.8021(14) 0.073(5) Uani 0.549(11) 1 d D U P C 3
C4_9 C 0.082(2) 0.994(2) 0.8879(15) 0.110(8) Uani 0.549(11) 1 d D U P C 3
H4_9 H 0.051685 1.027886 0.954375 0.132 Uiso 0.549(11) 1 calc R U P C 3
O1_10 O 0.2893(19) 0.818(3) 0.733(2) 0.044(4) Uani 0.451(11) 1 d D U P C 4
C2_10 C 0.2018(14) 0.843(2) 0.6665(14) 0.058(5) Uani 0.451(11) 1 d D U P C 4
H2A_10 H 0.228644 0.779102 0.616780 0.070 Uiso 0.451(11) 1 calc R U P C 4
H2B_10 H 0.199674 0.921586 0.624618 0.070 Uiso 0.451(11) 1 calc R U P C 4
C3_10 C 0.0742(13) 0.8437(19) 0.7402(18) 0.080(7) Uani 0.451(11) 1 d D U P C 4
C4_10 C -0.0331(14) 0.844(2) 0.7901(18) 0.093(9) Uani 0.451(11) 1 d D U P C 4
H4_10 H -0.117156 0.843927 0.829161 0.111 Uiso 0.451(11) 1 calc R U P C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1_3 2.336(4) . ?
Dy1 O1_4 2.362(4) . ?
Dy1 O2_3 2.381(4) 2_666 ?
Dy1 O1_5 2.384(3) 2_676 ?
Dy1 O2_5 2.431(4) 2_676 ?
Dy1 O1_4 2.453(3) 2_666 ?
Dy1 N1_2 2.502(5) . ?
Dy1 N10_2 2.535(5) . ?
Dy1 O2_4 2.568(4) 2_666 ?
Dy1 C1_5 2.767(5) 2_676 ?
Dy1 C1_4 2.881(5) 2_666 ?
Dy1 Dy1 3.8335(6) 2_666 ?
C1_1 O1_1 1.304(16) . ?
C1_1 N1_1 1.399(17) . ?
C1_1 H1_1 0.9300 . ?
N1_1 C2_1 1.409(18) . ?
N1_1 C3_1 1.449(18) . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
N1_2 C2_2 1.325(8) . ?
N1_2 C14_2 1.347(8) . ?
C2_2 C3_2 1.398(10) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.343(11) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C13_2 1.382(11) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.340(12) . ?
C5_2 C13_2 1.419(11) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C12_2 1.414(10) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.352(11) . ?
C7_2 C12_2 1.394(11) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.404(10) . ?
C8_2 H8_2 0.9300 . ?
C9_2 N10_2 1.316(8) . ?
C9_2 H9_2 0.9300 . ?
N10_2 C11_2 1.366(8) . ?
C11_2 C12_2 1.413(10) . ?
C11_2 C14_2 1.434(9) . ?
C13_2 C14_2 1.417(9) . ?
O1_3 C1_3 1.267(6) . ?
O2_3 C1_3 1.249(6) . ?
C1_3 C2_3 1.510(7) . ?
C2_3 C4_3 1.383(8) 2_566 ?
C2_3 C3_3 1.393(7) . ?
C3_3 C4_3 1.378(7) . ?
C3_3 O1_6 1.396(7) . ?
C4_3 H4_3 0.9300 . ?
O1_4 C1_4 1.285(6) . ?
O2_4 C1_4 1.226(6) . ?
C1_4 C2_4 1.504(6) . ?
C2_4 C4_5 1.372(8) . ?
C2_4 C3_4 1.378(7) . ?
C3_4 O1_9 1.37(2) . ?
C3_4 C4_4 1.386(7) . ?
C3_4 O1_10 1.42(3) . ?
C4_4 C2_5 1.388(8) . ?
C4_4 H4_4 0.9300 . ?
O1_5 C1_5 1.265(6) . ?
O2_5 C1_5 1.255(6) . ?
C1_5 C2_5 1.509(6) . ?
C2_5 C3_5 1.387(7) . ?
C3_5 O1_7 1.38(5) . ?
C3_5 C4_5 1.386(7) . ?
C3_5 O1_8 1.41(5) . ?
C4_5 H4_5 0.9300 . ?
O1_6 C2_6 1.451(7) . ?
C2_6 C3_6 1.440(8) . ?
C2_6 H2A_6 0.9700 . ?
C2_6 H2B_6 0.9700 . ?
C3_6 C4_6 1.182(9) . ?
C4_6 H4_6 0.9300 . ?
O1_7 C2_7 1.434(12) . ?
C2_7 C3_7 1.452(11) . ?
C2_7 H2A_7 0.9700 . ?
C2_7 H2B_7 0.9700 . ?
C3_7 C4_7 1.198(11) . ?
C4_7 H4_7 0.9300 . ?
O1_8 C2_8 1.441(12) . ?
C2_8 C3_8 1.461(12) . ?
C2_8 H2A_8 0.9700 . ?
C2_8 H2B_8 0.9700 . ?
C3_8 C4_8 1.190(11) . ?
C4_8 H4_8 0.9300 . ?
O1_9 C2_9 1.430(11) . ?
C2_9 C3_9 1.438(11) . ?
C2_9 H2A_9 0.9700 . ?
C2_9 H2B_9 0.9700 . ?
C3_9 C4_9 1.200(11) . ?
C4_9 H4_9 0.9300 . ?
O1_10 C2_10 1.431(12) . ?
C2_10 C3_10 1.464(11) . ?
C2_10 H2A_10 0.9700 . ?
C2_10 H2B_10 0.9700 . ?
C3_10 C4_10 1.187(11) . ?
C4_10 H4_10 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
O1_3 Dy1 O1_4 72.44(13) . . ?
O1_3 Dy1 O2_3 139.55(13) . 2_666 ?
O1_4 Dy1 O2_3 72.45(13) . 2_666 ?
O1_3 Dy1 O1_5 131.08(13) . 2_676 ?
O1_4 Dy1 O1_5 99.82(13) . 2_676 ?
O2_3 Dy1 O1_5 74.58(13) 2_666 2_676 ?
O1_3 Dy1 O2_5 77.19(13) . 2_676 ?
O1_4 Dy1 O2_5 79.59(13) . 2_676 ?
O2_3 Dy1 O2_5 115.07(13) 2_666 2_676 ?
O1_5 Dy1 O2_5 54.07(13) 2_676 2_676 ?
O1_3 Dy1 O1_4 77.95(13) . 2_666 ?
O1_4 Dy1 O1_4 74.49(13) . 2_666 ?
O2_3 Dy1 O1_4 73.88(12) 2_666 2_666 ?
O1_5 Dy1 O1_4 148.18(13) 2_676 2_666 ?
O2_5 Dy1 O1_4 148.38(13) 2_676 2_666 ?
O1_3 Dy1 N1_2 82.16(16) . . ?
O1_4 Dy1 N1_2 147.39(16) . . ?
O2_3 Dy1 N1_2 137.43(16) 2_666 . ?
O1_5 Dy1 N1_2 81.53(14) 2_676 . ?
O2_5 Dy1 N1_2 75.03(16) 2_676 . ?
O1_4 Dy1 N1_2 120.29(14) 2_666 . ?
O1_3 Dy1 N10_2 131.73(15) . . ?
O1_4 Dy1 N10_2 147.33(15) . . ?
O2_3 Dy1 N10_2 76.14(15) 2_666 . ?
O1_5 Dy1 N10_2 79.98(15) 2_676 . ?
O2_5 Dy1 N10_2 122.77(15) 2_676 . ?
O1_4 Dy1 N10_2 88.52(14) 2_666 . ?
N1_2 Dy1 N10_2 65.24(18) . . ?
O1_3 Dy1 O2_4 68.56(15) . 2_666 ?
O1_4 Dy1 O2_4 117.74(12) . 2_666 ?
O2_3 Dy1 O2_4 112.29(14) 2_666 2_666 ?
O1_5 Dy1 O2_4 142.30(14) 2_676 2_666 ?
O2_5 Dy1 O2_4 132.58(14) 2_676 2_666 ?
O1_4 Dy1 O2_4 51.49(12) 2_666 2_666 ?
N1_2 Dy1 O2_4 68.81(14) . 2_666 ?
N10_2 Dy1 O2_4 66.91(15) . 2_666 ?
O1_3 Dy1 C1_5 104.11(15) . 2_676 ?
O1_4 Dy1 C1_5 88.99(14) . 2_676 ?
O2_3 Dy1 C1_5 94.70(15) 2_666 2_676 ?
O1_5 Dy1 C1_5 27.13(14) 2_676 2_676 ?
O2_5 Dy1 C1_5 26.95(14) 2_676 2_676 ?
O1_4 Dy1 C1_5 162.04(14) 2_666 2_676 ?
N1_2 Dy1 C1_5 77.52(16) . 2_676 ?
N10_2 Dy1 C1_5 102.39(16) . 2_676 ?
O2_4 Dy1 C1_5 146.14(15) 2_666 2_676 ?
O1_3 Dy1 C1_4 71.02(15) . 2_666 ?
O1_4 Dy1 C1_4 96.66(15) . 2_666 ?
O2_3 Dy1 C1_4 93.86(15) 2_666 2_666 ?
O1_5 Dy1 C1_4 155.81(16) 2_676 2_666 ?
O2_5 Dy1 C1_4 147.53(15) 2_676 2_666 ?
O1_4 Dy1 C1_4 26.33(14) 2_666 2_666 ?
N1_2 Dy1 C1_4 93.97(16) . 2_666 ?
N10_2 Dy1 C1_4 76.59(16) . 2_666 ?
O2_4 Dy1 C1_4 25.16(14) 2_666 2_666 ?
C1_5 Dy1 C1_4 170.85(16) 2_676 2_666 ?
O1_3 Dy1 Dy1 71.36(9) . 2_666 ?
O1_4 Dy1 Dy1 38.07(8) . 2_666 ?
O2_3 Dy1 Dy1 68.69(9) 2_666 2_666 ?
O1_5 Dy1 Dy1 130.46(10) 2_676 2_666 ?
O2_5 Dy1 Dy1 115.69(10) 2_676 2_666 ?
O1_4 Dy1 Dy1 36.42(9) 2_666 2_666 ?
N1_2 Dy1 Dy1 147.32(10) . 2_666 ?
N10_2 Dy1 Dy1 120.14(12) . 2_666 ?
O2_4 Dy1 Dy1 83.59(9) 2_666 2_666 ?
C1_5 Dy1 Dy1 126.72(12) 2_676 2_666 ?
C1_4 Dy1 Dy1 59.86(12) 2_666 2_666 ?
O1_1 C1_1 N1_1 111.3(15) . . ?
O1_1 C1_1 H1_1 124.3 . . ?
N1_1 C1_1 H1_1 124.3 . . ?
C1_1 N1_1 C2_1 122(2) . . ?
C1_1 N1_1 C3_1 119.3(16) . . ?
C2_1 N1_1 C3_1 115.5(18) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_2 N1_2 C14_2 118.0(6) . . ?
C2_2 N1_2 Dy1 121.8(5) . . ?
C14_2 N1_2 Dy1 119.6(4) . . ?
N1_2 C2_2 C3_2 123.4(7) . . ?
N1_2 C2_2 H2_2 118.3 . . ?
C3_2 C2_2 H2_2 118.3 . . ?
C4_2 C3_2 C2_2 118.2(8) . . ?
C4_2 C3_2 H3_2 120.9 . . ?
C2_2 C3_2 H3_2 120.9 . . ?
C3_2 C4_2 C13_2 121.3(7) . . ?
C3_2 C4_2 H4_2 119.4 . . ?
C13_2 C4_2 H4_2 119.4 . . ?
C6_2 C5_2 C13_2 121.3(7) . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C13_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C12_2 121.5(8) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C12_2 C6_2 H6_2 119.3 . . ?
C8_2 C7_2 C12_2 120.3(8) . . ?
C8_2 C7_2 H7_2 119.8 . . ?
C12_2 C7_2 H7_2 119.8 . . ?
C7_2 C8_2 C9_2 118.9(8) . . ?
C7_2 C8_2 H8_2 120.5 . . ?
C9_2 C8_2 H8_2 120.5 . . ?
N10_2 C9_2 C8_2 123.8(7) . . ?
N10_2 C9_2 H9_2 118.1 . . ?
C8_2 C9_2 H9_2 118.1 . . ?
C9_2 N10_2 C11_2 117.0(6) . . ?
C9_2 N10_2 Dy1 124.3(5) . . ?
C11_2 N10_2 Dy1 118.2(4) . . ?
N10_2 C11_2 C12_2 123.0(6) . . ?
N10_2 C11_2 C14_2 117.7(6) . . ?
C12_2 C11_2 C14_2 119.2(6) . . ?
C7_2 C12_2 C11_2 116.9(7) . . ?
C7_2 C12_2 C6_2 123.5(8) . . ?
C11_2 C12_2 C6_2 119.5(7) . . ?
C4_2 C13_2 C14_2 117.0(7) . . ?
C4_2 C13_2 C5_2 123.7(7) . . ?
C14_2 C13_2 C5_2 119.3(7) . . ?
N1_2 C14_2 C13_2 122.1(7) . . ?
N1_2 C14_2 C11_2 118.6(5) . . ?
C13_2 C14_2 C11_2 119.2(7) . . ?
C1_3 O1_3 Dy1 133.4(3) . . ?
C1_3 O2_3 Dy1 137.8(3) . 2_666 ?
O2_3 C1_3 O1_3 125.4(5) . . ?
O2_3 C1_3 C2_3 119.0(4) . . ?
O1_3 C1_3 C2_3 115.5(5) . . ?
C4_3 C2_3 C3_3 117.2(5) 2_566 . ?
C4_3 C2_3 C1_3 118.3(5) 2_566 . ?
C3_3 C2_3 C1_3 124.5(5) . . ?
C4_3 C3_3 C2_3 120.1(5) . . ?
C4_3 C3_3 O1_6 117.5(5) . . ?
C2_3 C3_3 O1_6 122.3(5) . . ?
C3_3 C4_3 C2_3 122.7(5) . 2_566 ?
C3_3 C4_3 H4_3 118.7 . . ?
C2_3 C4_3 H4_3 118.7 2_566 . ?
C1_4 O1_4 Dy1 140.4(4) . . ?
C1_4 O1_4 Dy1 95.8(3) . 2_666 ?
Dy1 O1_4 Dy1 105.51(13) . 2_666 ?
C1_4 O2_4 Dy1 91.8(3) . 2_666 ?
O2_4 C1_4 O1_4 120.9(5) . . ?
O2_4 C1_4 C2_4 121.4(5) . . ?
O1_4 C1_4 C2_4 117.7(5) . . ?
O2_4 C1_4 Dy1 63.0(3) . 2_666 ?
O1_4 C1_4 Dy1 57.9(2) . 2_666 ?
C2_4 C1_4 Dy1 175.6(4) . 2_666 ?
C4_5 C2_4 C3_4 119.5(5) . . ?
C4_5 C2_4 C1_4 118.7(5) . . ?
C3_4 C2_4 C1_4 121.7(5) . . ?
O1_9 C3_4 C2_4 113.3(9) . . ?
O1_9 C3_4 C4_4 126.6(10) . . ?
C2_4 C3_4 C4_4 119.9(5) . . ?
C2_4 C3_4 O1_10 119.2(12) . . ?
C4_4 C3_4 O1_10 118.3(12) . . ?
C3_4 C4_4 C2_5 121.0(6) . . ?
C3_4 C4_4 H4_4 119.5 . . ?
C2_5 C4_4 H4_4 119.5 . . ?
C1_5 O1_5 Dy1 93.6(3) . 2_676 ?
C1_5 O2_5 Dy1 91.7(3) . 2_676 ?
O2_5 C1_5 O1_5 120.6(4) . . ?
O2_5 C1_5 C2_5 121.5(5) . . ?
O1_5 C1_5 C2_5 117.9(5) . . ?
O2_5 C1_5 Dy1 61.4(3) . 2_676 ?
O1_5 C1_5 Dy1 59.3(2) . 2_676 ?
C2_5 C1_5 Dy1 176.9(4) . 2_676 ?
C3_5 C2_5 C4_4 118.4(5) . . ?
C3_5 C2_5 C1_5 124.4(5) . . ?
C4_4 C2_5 C1_5 117.2(5) . . ?
O1_7 C3_5 C4_5 122(2) . . ?
O1_7 C3_5 C2_5 117.7(18) . . ?
C4_5 C3_5 C2_5 120.2(5) . . ?
C4_5 C3_5 O1_8 118.7(18) . . ?
C2_5 C3_5 O1_8 120.9(18) . . ?
C2_4 C4_5 C3_5 120.9(6) . . ?
C2_4 C4_5 H4_5 119.6 . . ?
C3_5 C4_5 H4_5 119.6 . . ?
C3_3 O1_6 C2_6 111.6(5) . . ?
C3_6 C2_6 O1_6 110.0(6) . . ?
C3_6 C2_6 H2A_6 109.7 . . ?
O1_6 C2_6 H2A_6 109.7 . . ?
C3_6 C2_6 H2B_6 109.7 . . ?
O1_6 C2_6 H2B_6 109.7 . . ?
H2A_6 C2_6 H2B_6 108.2 . . ?
C4_6 C3_6 C2_6 175.0(11) . . ?
C3_6 C4_6 H4_6 180.0 . . ?
C3_5 O1_7 C2_7 112(4) . . ?
O1_7 C2_7 C3_7 109(2) . . ?
O1_7 C2_7 H2A_7 109.8 . . ?
C3_7 C2_7 H2A_7 109.8 . . ?
O1_7 C2_7 H2B_7 109.8 . . ?
C3_7 C2_7 H2B_7 109.8 . . ?
H2A_7 C2_7 H2B_7 108.3 . . ?
C4_7 C3_7 C2_7 169(2) . . ?
C3_7 C4_7 H4_7 180.0 . . ?
C3_5 O1_8 C2_8 124(4) . . ?
O1_8 C2_8 C3_8 109.6(19) . . ?
O1_8 C2_8 H2A_8 109.7 . . ?
C3_8 C2_8 H2A_8 109.7 . . ?
O1_8 C2_8 H2B_8 109.7 . . ?
C3_8 C2_8 H2B_8 109.7 . . ?
H2A_8 C2_8 H2B_8 108.2 . . ?
C4_8 C3_8 C2_8 171(3) . . ?
C3_8 C4_8 H4_8 180.0 . . ?
C3_4 O1_9 C2_9 117(2) . . ?
O1_9 C2_9 C3_9 109.6(13) . . ?
O1_9 C2_9 H2A_9 109.8 . . ?
C3_9 C2_9 H2A_9 109.8 . . ?
O1_9 C2_9 H2B_9 109.8 . . ?
C3_9 C2_9 H2B_9 109.8 . . ?
H2A_9 C2_9 H2B_9 108.2 . . ?
C4_9 C3_9 C2_9 176(2) . . ?
C3_9 C4_9 H4_9 180.0 . . ?
C3_4 O1_10 C2_10 107.9(19) . . ?
O1_10 C2_10 C3_10 106.9(16) . . ?
O1_10 C2_10 H2A_10 110.3 . . ?
C3_10 C2_10 H2A_10 110.3 . . ?
O1_10 C2_10 H2B_10 110.3 . . ?
C3_10 C2_10 H2B_10 110.3 . . ?
H2A_10 C2_10 H2B_10 108.6 . . ?
C4_10 C3_10 C2_10 173(3) . . ?
C3_10 C4_10 H4_10 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_1 C1_1 N1_1 C2_1 -171(3) . . . . ?
O1_1 C1_1 N1_1 C3_1 -11(5) . . . . ?
C14_2 N1_2 C2_2 C3_2 -0.5(9) . . . . ?
Dy1 N1_2 C2_2 C3_2 -171.1(5) . . . . ?
N1_2 C2_2 C3_2 C4_2 0.1(11) . . . . ?
C2_2 C3_2 C4_2 C13_2 0.9(11) . . . . ?
C13_2 C5_2 C6_2 C12_2 0.3(11) . . . . ?
C12_2 C7_2 C8_2 C9_2 -1.2(12) . . . . ?
C7_2 C8_2 C9_2 N10_2 0.2(12) . . . . ?
C8_2 C9_2 N10_2 C11_2 0.7(10) . . . . ?
C8_2 C9_2 N10_2 Dy1 172.1(6) . . . . ?
C9_2 N10_2 C11_2 C12_2 -0.5(9) . . . . ?
Dy1 N10_2 C11_2 C12_2 -172.5(4) . . . . ?
C9_2 N10_2 C11_2 C14_2 177.8(6) . . . . ?
Dy1 N10_2 C11_2 C14_2 5.7(6) . . . . ?
C8_2 C7_2 C12_2 C11_2 1.3(11) . . . . ?
C8_2 C7_2 C12_2 C6_2 -176.8(7) . . . . ?
N10_2 C11_2 C12_2 C7_2 -0.4(9) . . . . ?
C14_2 C11_2 C12_2 C7_2 -178.7(6) . . . . ?
N10_2 C11_2 C12_2 C6_2 177.8(6) . . . . ?
C14_2 C11_2 C12_2 C6_2 -0.5(9) . . . . ?
C5_2 C6_2 C12_2 C7_2 177.9(7) . . . . ?
C5_2 C6_2 C12_2 C11_2 -0.2(10) . . . . ?
C3_2 C4_2 C13_2 C14_2 -1.3(10) . . . . ?
C3_2 C4_2 C13_2 C5_2 178.8(7) . . . . ?
C6_2 C5_2 C13_2 C4_2 -179.7(7) . . . . ?
C6_2 C5_2 C13_2 C14_2 0.4(10) . . . . ?
C2_2 N1_2 C14_2 C13_2 0.0(8) . . . . ?
Dy1 N1_2 C14_2 C13_2 170.8(4) . . . . ?
C2_2 N1_2 C14_2 C11_2 -178.1(5) . . . . ?
Dy1 N1_2 C14_2 C11_2 -7.4(6) . . . . ?
C4_2 C13_2 C14_2 N1_2 0.9(9) . . . . ?
C5_2 C13_2 C14_2 N1_2 -179.2(6) . . . . ?
C4_2 C13_2 C14_2 C11_2 179.1(6) . . . . ?
C5_2 C13_2 C14_2 C11_2 -1.1(9) . . . . ?
N10_2 C11_2 C14_2 N1_2 1.0(8) . . . . ?
C12_2 C11_2 C14_2 N1_2 179.3(5) . . . . ?
N10_2 C11_2 C14_2 C13_2 -177.2(5) . . . . ?
C12_2 C11_2 C14_2 C13_2 1.1(8) . . . . ?
Dy1 O2_3 C1_3 O1_3 -11.7(9) 2_666 . . . ?
Dy1 O2_3 C1_3 C2_3 164.1(4) 2_666 . . . ?
Dy1 O1_3 C1_3 O2_3 25.8(9) . . . . ?
Dy1 O1_3 C1_3 C2_3 -150.2(4) . . . . ?
O2_3 C1_3 C2_3 C4_3 -150.2(5) . . . 2_566 ?
O1_3 C1_3 C2_3 C4_3 26.0(7) . . . 2_566 ?
O2_3 C1_3 C2_3 C3_3 27.2(8) . . . . ?
O1_3 C1_3 C2_3 C3_3 -156.6(5) . . . . ?
C4_3 C2_3 C3_3 C4_3 0.3(9) 2_566 . . . ?
C1_3 C2_3 C3_3 C4_3 -177.1(5) . . . . ?
C4_3 C2_3 C3_3 O1_6 -176.9(5) 2_566 . . . ?
C1_3 C2_3 C3_3 O1_6 5.7(9) . . . . ?
C2_3 C3_3 C4_3 C2_3 -0.3(9) . . . 2_566 ?
O1_6 C3_3 C4_3 C2_3 177.0(5) . . . 2_566 ?
Dy1 O2_4 C1_4 O1_4 1.2(6) 2_666 . . . ?
Dy1 O2_4 C1_4 C2_4 -179.3(5) 2_666 . . . ?
Dy1 O1_4 C1_4 O2_4 -124.2(6) . . . . ?
Dy1 O1_4 C1_4 O2_4 -1.2(6) 2_666 . . . ?
Dy1 O1_4 C1_4 C2_4 56.2(8) . . . . ?
Dy1 O1_4 C1_4 C2_4 179.2(5) 2_666 . . . ?
Dy1 O1_4 C1_4 Dy1 -123.0(5) . . . 2_666 ?
O2_4 C1_4 C2_4 C4_5 68.3(8) . . . . ?
O1_4 C1_4 C2_4 C4_5 -112.2(7) . . . . ?
O2_4 C1_4 C2_4 C3_4 -109.5(7) . . . . ?
O1_4 C1_4 C2_4 C3_4 70.1(8) . . . . ?
C4_5 C2_4 C3_4 O1_9 178.4(10) . . . . ?
C1_4 C2_4 C3_4 O1_9 -3.9(12) . . . . ?
C4_5 C2_4 C3_4 C4_4 2.8(10) . . . . ?
C1_4 C2_4 C3_4 C4_4 -179.4(6) . . . . ?
C4_5 C2_4 C3_4 O1_10 -158.7(10) . . . . ?
C1_4 C2_4 C3_4 O1_10 19.0(12) . . . . ?
O1_9 C3_4 C4_4 C2_5 -175.3(11) . . . . ?
C2_4 C3_4 C4_4 C2_5 -0.4(10) . . . . ?
O1_10 C3_4 C4_4 C2_5 161.3(10) . . . . ?
Dy1 O2_5 C1_5 O1_5 -2.7(6) 2_676 . . . ?
Dy1 O2_5 C1_5 C2_5 178.6(5) 2_676 . . . ?
Dy1 O1_5 C1_5 O2_5 2.8(6) 2_676 . . . ?
Dy1 O1_5 C1_5 C2_5 -178.5(4) 2_676 . . . ?
C3_4 C4_4 C2_5 C3_5 -1.5(9) . . . . ?
C3_4 C4_4 C2_5 C1_5 178.3(6) . . . . ?
O2_5 C1_5 C2_5 C3_5 10.8(9) . . . . ?
O1_5 C1_5 C2_5 C3_5 -167.9(6) . . . . ?
O2_5 C1_5 C2_5 C4_4 -169.0(5) . . . . ?
O1_5 C1_5 C2_5 C4_4 12.3(8) . . . . ?
C4_4 C2_5 C3_5 O1_7 173(3) . . . . ?
C1_5 C2_5 C3_5 O1_7 -7(3) . . . . ?
C4_4 C2_5 C3_5 C4_5 1.1(10) . . . . ?
C1_5 C2_5 C3_5 C4_5 -178.8(6) . . . . ?
C4_4 C2_5 C3_5 O1_8 -174(2) . . . . ?
C1_5 C2_5 C3_5 O1_8 6(2) . . . . ?
C3_4 C2_4 C4_5 C3_5 -3.3(10) . . . . ?
C1_4 C2_4 C4_5 C3_5 178.9(6) . . . . ?
O1_7 C3_5 C4_5 C2_4 -170(3) . . . . ?
C2_5 C3_5 C4_5 C2_4 1.4(10) . . . . ?
O1_8 C3_5 C4_5 C2_4 177(2) . . . . ?
C4_3 C3_3 O1_6 C2_6 87.6(6) . . . . ?
C2_3 C3_3 O1_6 C2_6 -95.1(6) . . . . ?
C3_3 O1_6 C2_6 C3_6 -171.9(7) . . . . ?
C4_5 C3_5 O1_7 C2_7 -20(5) . . . . ?
C2_5 C3_5 O1_7 C2_7 169(3) . . . . ?
C3_5 O1_7 C2_7 C3_7 -177(3) . . . . ?
O1_7 C2_7 C3_7 C4_7 165(14) . . . . ?
C4_5 C3_5 O1_8 C2_8 -14(5) . . . . ?
C2_5 C3_5 O1_8 C2_8 162(3) . . . . ?
C3_5 O1_8 C2_8 C3_8 -67(5) . . . . ?
C2_4 C3_4 O1_9 C2_9 -162.4(12) . . . . ?
C4_4 C3_4 O1_9 C2_9 13(2) . . . . ?
C3_4 O1_9 C2_9 C3_9 -85.4(18) . . . . ?
C2_4 C3_4 O1_10 C2_10 -109.1(19) . . . . ?
C4_4 C3_4 O1_10 C2_10 89(2) . . . . ?
C3_4 O1_10 C2_10 C3_10 -164.0(17) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.146


_vrf_PLAT213_5b                  
;
PROBLEM: Atom C2_7  has ADP max/min Ratio ..... 4.2 prolat 
RESPONSE: C2_7 is C of alkyne unit which is disordered. 
We have tried to solve by suitable disorder modelling, but
could not fix it. The maximum electron density found has been assigned.
;
_vrf_PLAT220_5b                  
;
PROBLEM: NonSolvent   Resd 1  C Ueq(max)/Ueq(min) Range  9.6 Ratio  
RESPONSE: Dynamically disordered side-chains (that are tethered to a 
relatively rigid backbone) may exhibit such unusual ratios. Although 
here we have collected the low temperature data, still the hanging 
alkyne moieties which are attached with the particular atom are not 
stabilizing which gave rise to this alert.
;
# end Validation Reply Form

