# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tbimmepy
_database_code_depnum_ccdc_archive 'CCDC 1883465'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 N6 Tb, 0.5(C4 H8 O)'
_chemical_formula_sum            'C54 H66 N6 Tb'
_chemical_formula_weight         958.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.519(3)
_cell_length_b                   18.519(3)
_cell_length_c                   25.112(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7459(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2093
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.085

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.462
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14651
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         27.998
_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             4009
_reflns_number_gt                2924
_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.
;

_computing_data_collection       APEX2
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0287P)²] were P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4009
_refine_ls_number_parameters     163
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.004
_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
Tb1 Tb 0.333333 0.666667 0.50186(2) 0.03320(11) Uani 1 3 d S T P A .
N1 N 0.43720(17) 0.66930(16) 0.56203(11) 0.0349(7) Uani 1 1 d . . . . .
C1 C 0.4650(2) 0.6153(2) 0.55027(15) 0.0365(9) Uani 1 1 d . . . . .
N2 N 0.37596(16) 0.57101(16) 0.47432(12) 0.0361(7) Uani 1 1 d D . . . .
C2 C 0.5282(2) 0.6144(2) 0.58116(16) 0.0449(10) Uani 1 1 d . . . . .
H2A H 0.546182 0.575679 0.573325 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5628(2) 0.6683(3) 0.62163(16) 0.0510(11) Uani 1 1 d . . . . .
H3A H 0.606540 0.669085 0.641892 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5343(2) 0.7228(2) 0.63362(16) 0.0464(10) Uani 1 1 d . . . . .
H4A H 0.557696 0.760921 0.662412 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4725(2) 0.7208(2) 0.60351(15) 0.0394(9) Uani 1 1 d . . . . .
H5A H 0.453015 0.758063 0.612339 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4297(2) 0.5640(2) 0.50653(15) 0.0394(9) Uani 1 1 d . . . . .
H6A H 0.444067 0.522492 0.499122 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3402(5) 0.5038(3) 0.43630(19) 0.0328(10) Uiso 0.5 1 d D . P A 1
C8 C 0.2785(4) 0.4243(3) 0.45115(18) 0.0253(10) Uiso 0.5 1 d D . P A 1
C9 C 0.2478(4) 0.3680(4) 0.4101(2) 0.0350(12) Uiso 0.5 1 d D . P A 1
H9A H 0.205242 0.312412 0.417316 0.042 Uiso 0.5 1 calc R U P A 1
C10 C 0.2764(5) 0.3893(4) 0.3589(3) 0.0427(13) Uiso 0.5 1 d D . P A 1
H10A H 0.253349 0.349049 0.331224 0.051 Uiso 0.5 1 calc R U P A 1
C11 C 0.3387(5) 0.4692(4) 0.3477(3) 0.0490(15) Uiso 0.5 1 d D . P A 1
H11A H 0.358965 0.482300 0.312222 0.059 Uiso 0.5 1 calc R U P A 1
C12 C 0.3730(7) 0.5310(4) 0.3857(2) 0.0445(11) Uiso 0.5 1 d D . P A 1
C13 C 0.2476(3) 0.3987(4) 0.5079(2) 0.0314(12) Uiso 0.5 1 d D . P A 1
H13A H 0.269265 0.450341 0.529963 0.038 Uiso 0.5 1 calc R U P A 1
C14 C 0.1530(3) 0.3525(5) 0.5103(3) 0.0452(15) Uiso 0.5 1 d D . P A 1
H14A H 0.132413 0.387896 0.495499 0.068 Uiso 0.5 1 calc R U P A 1
H14B H 0.130616 0.300985 0.489471 0.068 Uiso 0.5 1 calc R U P A 1
H14C H 0.134820 0.338967 0.547383 0.068 Uiso 0.5 1 calc R U P A 1
C15 C 0.2818(6) 0.3457(5) 0.5305(3) 0.0544(17) Uiso 0.5 1 d D . P A 1
H15A H 0.261731 0.329330 0.567032 0.082 Uiso 0.5 1 calc R U P A 1
H15B H 0.262874 0.295631 0.508536 0.082 Uiso 0.5 1 calc R U P A 1
H15C H 0.342893 0.377876 0.530429 0.082 Uiso 0.5 1 calc R U P A 1
C16 C 0.4372(4) 0.6173(5) 0.3660(3) 0.0543(15) Uiso 0.5 1 d D . P A 1
H16A H 0.431361 0.657570 0.389618 0.065 Uiso 0.5 1 calc R U P A 1
C17 C 0.5241(5) 0.6311(8) 0.3765(4) 0.075(2) Uiso 0.5 1 d D . P A 1
H17A H 0.526829 0.613242 0.412839 0.112 Uiso 0.5 1 calc R U P A 1
H17B H 0.536323 0.598618 0.351031 0.112 Uiso 0.5 1 calc R U P A 1
H17C H 0.565134 0.690473 0.372488 0.112 Uiso 0.5 1 calc R U P A 1
C18 C 0.4371(8) 0.6461(8) 0.3094(3) 0.084(2) Uiso 0.5 1 d D . P A 1
H18A H 0.381974 0.638210 0.300987 0.127 Uiso 0.5 1 calc R U P A 1
H18B H 0.479113 0.705299 0.306066 0.127 Uiso 0.5 1 calc R U P A 1
H18C H 0.450302 0.613445 0.284609 0.127 Uiso 0.5 1 calc R U P A 1
C7' C 0.3495(5) 0.5183(3) 0.42755(19) 0.0328(10) Uiso 0.5 1 d D . P A 2
C8' C 0.2866(4) 0.4350(3) 0.43189(19) 0.0253(10) Uiso 0.5 1 d D . P A 2
C9' C 0.2596(4) 0.3806(4) 0.3895(2) 0.0350(12) Uiso 0.5 1 d D . P A 2
H9'A H 0.217162 0.324209 0.394552 0.042 Uiso 0.5 1 calc R U P A 2
C10' C 0.2939(5) 0.4077(4) 0.3401(3) 0.0427(13) Uiso 0.5 1 d D . P A 2
H10B H 0.274206 0.370460 0.310691 0.051 Uiso 0.5 1 calc R U P A 2
C11' C 0.3566(5) 0.4886(4) 0.3328(3) 0.0490(15) Uiso 0.5 1 d D . P A 2
H11B H 0.381745 0.507858 0.298946 0.059 Uiso 0.5 1 calc R U P A 2
C12' C 0.3816(6) 0.5405(5) 0.3763(2) 0.0445(11) Uiso 0.5 1 d D . P A 2
C13' C 0.2480(3) 0.4006(4) 0.4860(2) 0.0314(12) Uiso 0.5 1 d D . P A 2
H13B H 0.267699 0.449086 0.510795 0.038 Uiso 0.5 1 calc R U P A 2
C14' C 0.1533(3) 0.3563(5) 0.4854(3) 0.0452(15) Uiso 0.5 1 d D . P A 2
H14D H 0.131874 0.335473 0.521168 0.068 Uiso 0.5 1 calc R U P A 2
H14E H 0.135172 0.395431 0.474182 0.068 Uiso 0.5 1 calc R U P A 2
H14F H 0.131747 0.309402 0.460395 0.068 Uiso 0.5 1 calc R U P A 2
C15' C 0.2747(6) 0.3420(5) 0.5096(3) 0.0544(17) Uiso 0.5 1 d D . P A 2
H15D H 0.247850 0.321930 0.544369 0.082 Uiso 0.5 1 calc R U P A 2
H15E H 0.258012 0.294412 0.485708 0.082 Uiso 0.5 1 calc R U P A 2
H15F H 0.335377 0.371775 0.514100 0.082 Uiso 0.5 1 calc R U P A 2
C16' C 0.4591(4) 0.6265(5) 0.3759(3) 0.0543(15) Uiso 0.5 1 d D . P A 2
H16B H 0.448289 0.664017 0.399148 0.065 Uiso 0.5 1 calc R U P A 2
C17' C 0.5359(6) 0.6262(8) 0.3969(4) 0.075(2) Uiso 0.5 1 d D . P A 2
H17D H 0.583809 0.683000 0.395836 0.112 Uiso 0.5 1 calc R U P A 2
H17E H 0.526040 0.605882 0.433713 0.112 Uiso 0.5 1 calc R U P A 2
H17F H 0.547406 0.589605 0.374725 0.112 Uiso 0.5 1 calc R U P A 2
C18' C 0.4712(8) 0.6590(8) 0.3192(3) 0.084(2) Uiso 0.5 1 d D . P A 2
H18D H 0.520788 0.714634 0.317418 0.127 Uiso 0.5 1 calc R U P A 2
H18E H 0.478407 0.621122 0.295418 0.127 Uiso 0.5 1 calc R U P A 2
H18F H 0.422147 0.662267 0.308071 0.127 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N2 2.375(3) 3_565 ?
Tb1 N2 2.375(3) 2_665 ?
Tb1 N2 2.375(3) . ?
Tb1 N1 2.427(3) 2_665 ?
Tb1 N1 2.427(3) 3_565 ?
Tb1 N1 2.427(3) . ?
N1 C5 1.341(4) . ?
N1 C1 1.367(4) . ?
C1 C6 1.383(5) . ?
C1 C2 1.411(5) . ?
N2 C6 1.338(4) . ?
N2 C7 1.440(5) . ?
N2 C7' 1.447(4) . ?
C2 C3 1.342(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.358(5) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.390(4) . ?
C8 C9 1.372(4) . ?
C8 C13 1.5195(11) . ?
C9 C10 1.371(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.5203(10) . ?
C13 C15 1.5195(10) . ?
C13 C14 1.5198(10) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5200(10) . ?
C16 C18 1.5199(11) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7' C12' 1.392(4) . ?
C7' C8' 1.397(4) . ?
C8' C9' 1.376(4) . ?
C8' C13' 1.5199(10) . ?
C9' C10' 1.371(4) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.372(4) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.373(4) . ?
C11' H11B 0.9500 . ?
C12' C16' 1.5197(10) . ?
C13' C14' 1.5199(10) . ?
C13' C15' 1.5200(10) . ?
C13' H13B 1.0000 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' C18' 1.5198(11) . ?
C16' C17' 1.5198(10) . ?
C16' H16B 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Tb1 N2 111.89(6) 3_565 2_665 ?
N2 Tb1 N2 111.89(6) 3_565 . ?
N2 Tb1 N2 111.89(6) 2_665 . ?
N2 Tb1 N1 90.18(9) 3_565 2_665 ?
N2 Tb1 N1 68.93(9) 2_665 2_665 ?
N2 Tb1 N1 154.17(9) . 2_665 ?
N2 Tb1 N1 68.93(9) 3_565 3_565 ?
N2 Tb1 N1 154.17(9) 2_665 3_565 ?
N2 Tb1 N1 90.19(9) . 3_565 ?
N1 Tb1 N1 85.34(10) 2_665 3_565 ?
N2 Tb1 N1 154.17(10) 3_565 . ?
N2 Tb1 N1 90.19(9) 2_665 . ?
N2 Tb1 N1 68.93(9) . . ?
N1 Tb1 N1 85.34(10) 2_665 . ?
N1 Tb1 N1 85.34(10) 3_565 . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Tb1 126.6(2) . . ?
C1 N1 Tb1 115.8(2) . . ?
N1 C1 C6 116.8(3) . . ?
N1 C1 C2 120.5(3) . . ?
C6 C1 C2 122.6(3) . . ?
C6 N2 C7 111.1(5) . . ?
C6 N2 C7' 116.3(5) . . ?
C6 N2 Tb1 115.9(2) . . ?
C7 N2 Tb1 131.0(5) . . ?
C7' N2 Tb1 127.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N2 C6 C1 122.2(3) . . ?
N2 C6 H6A 118.9 . . ?
C1 C6 H6A 118.9 . . ?
C8 C7 C12 127.4(4) . . ?
C8 C7 N2 121.1(4) . . ?
C12 C7 N2 111.4(4) . . ?
C9 C8 C7 114.4(4) . . ?
C9 C8 C13 121.3(5) . . ?
C7 C8 C13 124.3(5) . . ?
C8 C9 C10 122.2(6) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 122.9(7) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C7 113.3(6) . . ?
C11 C12 C16 116.2(6) . . ?
C7 C12 C16 130.4(6) . . ?
C15 C13 C8 109.8(5) . . ?
C15 C13 C14 111.0(6) . . ?
C8 C13 C14 111.2(5) . . ?
C15 C13 H13A 108.3 . . ?
C8 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 106.8(7) . . ?
C17 C16 C12 109.1(8) . . ?
C18 C16 C12 122.4(8) . . ?
C17 C16 H16A 105.8 . . ?
C18 C16 H16A 105.8 . . ?
C12 C16 H16A 105.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12' C7' C8' 113.3(4) . . ?
C12' C7' N2 126.9(5) . . ?
C8' C7' N2 119.7(4) . . ?
C9' C8' C7' 123.1(5) . . ?
C9' C8' C13' 117.5(5) . . ?
C7' C8' C13' 119.4(5) . . ?
C10' C9' C8' 120.0(6) . . ?
C10' C9' H9'A 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C9' C10' C11' 120.3(7) . . ?
C9' C10' H10B 119.9 . . ?
C11' C10' H10B 119.9 . . ?
C10' C11' C12' 117.7(7) . . ?
C10' C11' H11B 121.2 . . ?
C12' C11' H11B 121.2 . . ?
C11' C12' C7' 125.6(6) . . ?
C11' C12' C16' 122.8(6) . . ?
C7' C12' C16' 110.8(6) . . ?
C8' C13' C14' 113.0(5) . . ?
C8' C13' C15' 113.3(6) . . ?
C14' C13' C15' 108.6(6) . . ?
C8' C13' H13B 107.2 . . ?
C14' C13' H13B 107.2 . . ?
C15' C13' H13B 107.2 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C12' C16' C18' 107.1(7) . . ?
C12' C16' C17' 112.9(9) . . ?
C18' C16' C17' 111.9(8) . . ?
C12' C16' H16B 108.2 . . ?
C18' C16' H16B 108.2 . . ?
C17' C16' H16B 108.2 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_erimmepy
_database_code_depnum_ccdc_archive 'CCDC 1883467'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Er N6, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H70 Er N6'
_chemical_formula_weight         1012.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.5889(3)
_cell_length_b                   18.5889(3)
_cell_length_c                   25.4010(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7601.3(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18370
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      28.7820

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             3150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.699
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35624
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3725
_reflns_number_gt                3266
_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       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0325P)²+12.5000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3725
_refine_ls_number_parameters     228
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Er1 Er 0.666667 0.333333 0.49631(2) 0.03459(7) Uani 1 3 d S T P . .
N1 N 0.67013(10) 0.43593(10) 0.43768(8) 0.0369(4) Uani 1 1 d . . . . .
N2 N 0.57190(10) 0.37514(10) 0.52567(9) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.72148(13) 0.47175(12) 0.39637(10) 0.0420(5) Uani 1 1 d . . . . .
H1A H 0.758485 0.452382 0.387389 0.050 Uiso 1 1 calc R U . . .
C2 C 0.72372(15) 0.53401(14) 0.36661(11) 0.0485(6) Uani 1 1 d . . . . .
H2A H 0.761746 0.557475 0.338198 0.058 Uiso 1 1 calc R U . . .
C3 C 0.66844(16) 0.56276(14) 0.37893(12) 0.0527(6) Uani 1 1 d . . . . .
H3A H 0.668632 0.606071 0.358958 0.063 Uiso 1 1 calc R U . . .
C4 C 0.61514(15) 0.52769(13) 0.41962(11) 0.0478(6) Uani 1 1 d . . . . .
H4A H 0.576791 0.545686 0.427882 0.057 Uiso 1 1 calc R U . . .
C5 C 0.61614(12) 0.46435(12) 0.44998(10) 0.0397(5) Uani 1 1 d . . . . .
C6 C 0.56540(12) 0.42910(12) 0.49399(11) 0.0417(5) Uani 1 1 d . . . . .
H6A H 0.524589 0.444061 0.501740 0.050 Uiso 1 1 calc R U . . .
C7 C 0.51184(8) 0.34398(9) 0.56766(7) 0.0468(6) Uani 1 1 d G . . . .
C8 C 0.53592(8) 0.37616(10) 0.61810(7) 0.0595(7) Uani 1 1 d G . . . .
C9 C 0.47851(13) 0.34666(14) 0.65897(6) 0.0764(10) Uani 1 1 d G . . . .
H9A H 0.494965 0.368654 0.693443 0.092 Uiso 1 1 calc R U . . .
C10 C 0.39701(12) 0.28496(13) 0.64940(8) 0.0889(13) Uani 1 1 d G . . . .
H10A H 0.357765 0.264797 0.677325 0.107 Uiso 1 1 calc R U . . .
C11 C 0.37292(8) 0.25278(10) 0.59896(10) 0.0790(12) Uani 1 1 d G . . . .
H11A H 0.317223 0.210613 0.592412 0.095 Uiso 1 1 calc R U . . .
C12 C 0.43034(9) 0.28228(9) 0.55809(7) 0.0576(8) Uani 1 1 d G . . . .
C13 C 0.62325(18) 0.4478(2) 0.62875(14) 0.0727(9) Uani 1 1 d . . . . .
H13A H 0.662192 0.439032 0.606108 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6306(2) 0.5299(2) 0.6123(2) 0.1083(15) Uani 1 1 d . . . . .
H14A H 0.617562 0.527942 0.574708 0.163 Uiso 1 1 calc R U . . .
H14B H 0.687360 0.575203 0.618648 0.163 Uiso 1 1 calc R U . . .
H14C H 0.591524 0.539547 0.632780 0.163 Uiso 1 1 calc R U . . .
C15 C 0.6524(3) 0.4538(4) 0.68575(19) 0.1212(18) Uani 1 1 d . . . . .
H15A H 0.645618 0.400179 0.696665 0.182 Uiso 1 1 calc R U . . .
H15B H 0.619149 0.468286 0.708687 0.182 Uiso 1 1 calc R U . . .
H15C H 0.711060 0.496712 0.688397 0.182 Uiso 1 1 calc R U . . .
C16 C 0.40008(14) 0.24745(15) 0.50309(15) 0.0660(9) Uani 1 1 d . . . . .
H16A H 0.450129 0.267326 0.480074 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3455(2) 0.2794(2) 0.47937(18) 0.0869(12) Uani 1 1 d . . . . .
H17A H 0.330943 0.259387 0.443079 0.130 Uiso 1 1 calc R U . . .
H17B H 0.375898 0.340245 0.479579 0.130 Uiso 1 1 calc R U . . .
H17C H 0.294633 0.258894 0.500286 0.130 Uiso 1 1 calc R U . . .
C18 C 0.35273(18) 0.15226(17) 0.50141(18) 0.0812(10) Uani 1 1 d . U . . .
H18A H 0.337896 0.133541 0.464915 0.122 Uiso 1 1 calc R U . . .
H18B H 0.302090 0.130887 0.522619 0.122 Uiso 1 1 calc R U . . .
H18C H 0.387949 0.131494 0.515616 0.122 Uiso 1 1 calc R U . . .
C1S C 0.6443(16) 0.3638(19) 0.8239(15) 0.180(11) Uani 0.1667 1 d DG U P A -1
H1SA H 0.598515 0.372907 0.826880 0.215 Uiso 0.1667 1 calc R U P A -1
C2S C 0.7202(19) 0.4266(18) 0.8052(13) 0.173(11) Uani 0.1667 1 d G U P A -1
H2SA H 0.726286 0.478715 0.795449 0.208 Uiso 0.1667 1 calc R U P A -1
C3S C 0.7871(13) 0.413(2) 0.8009(9) 0.166(11) Uani 0.1667 1 d G U P A -1
H3SA H 0.838975 0.456184 0.788106 0.199 Uiso 0.1667 1 calc R U P A -1
C4S C 0.7781(13) 0.337(2) 0.8152(11) 0.127(8) Uani 0.1667 1 d G U P A -1
H4SA H 0.823894 0.327846 0.812194 0.152 Uiso 0.1667 1 calc R U P A -1
C5S C 0.7022(15) 0.2741(19) 0.8338(12) 0.142(10) Uani 0.1667 1 d DG U P A -1
H5SA H 0.696123 0.222037 0.843625 0.170 Uiso 0.1667 1 calc R U P A -1
C6S C 0.6353(11) 0.2875(16) 0.8382(12) 0.158(10) Uani 0.1667 1 d DG U P A -1
C7S C 0.5521(14) 0.2186(19) 0.8587(16) 0.145(10) Uani 0.1667 1 d D U P A -1
H7SA H 0.526481 0.242711 0.880913 0.217 Uiso 0.1667 1 calc R U P A -1
H7SB H 0.560934 0.179209 0.879425 0.217 Uiso 0.1667 1 calc R U P A -1
H7SC H 0.515466 0.189565 0.828902 0.217 Uiso 0.1667 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N2 2.3733(16) 2_655 ?
Er1 N2 2.3733(16) 3_665 ?
Er1 N2 2.3733(16) . ?
Er1 N1 2.3950(18) . ?
Er1 N1 2.3950(18) 2_655 ?
Er1 N1 2.3951(18) 3_665 ?
N1 C1 1.349(3) . ?
N1 C5 1.384(2) . ?
N2 C6 1.338(3) . ?
N2 C7 1.440(2) . ?
C1 C2 1.365(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.410(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.353(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.523(3) . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C16 1.524(4) . ?
C13 C14 1.522(6) . ?
C13 C15 1.530(6) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(4) . ?
C16 C18 1.533(3) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.524(10) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Er1 N2 110.60(5) 2_655 3_665 ?
N2 Er1 N2 110.60(5) 2_655 . ?
N2 Er1 N2 110.60(5) 3_665 . ?
N2 Er1 N1 155.68(7) 2_655 . ?
N2 Er1 N1 90.66(6) 3_665 . ?
N2 Er1 N1 70.34(6) . . ?
N2 Er1 N1 70.34(6) 2_655 2_655 ?
N2 Er1 N1 155.68(7) 3_665 2_655 ?
N2 Er1 N1 90.66(6) . 2_655 ?
N1 Er1 N1 85.42(7) . 2_655 ?
N2 Er1 N1 90.66(6) 2_655 3_665 ?
N2 Er1 N1 70.34(6) 3_665 3_665 ?
N2 Er1 N1 155.68(7) . 3_665 ?
N1 Er1 N1 85.42(7) . 3_665 ?
N1 Er1 N1 85.42(7) 2_655 3_665 ?
C1 N1 C5 117.16(18) . . ?
C1 N1 Er1 127.40(13) . . ?
C5 N1 Er1 115.33(15) . . ?
C6 N2 C7 113.88(16) . . ?
C6 N2 Er1 114.62(14) . . ?
C7 N2 Er1 130.87(12) . . ?
N1 C1 C2 124.3(2) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C6 116.77(19) . . ?
N1 C5 C4 120.6(2) . . ?
C6 C5 C4 122.66(19) . . ?
N2 C6 C5 122.70(18) . . ?
N2 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 N2 119.45(14) . . ?
C12 C7 N2 120.55(13) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C13 119.00(17) . . ?
C7 C8 C13 120.87(17) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C16 118.00(14) . . ?
C7 C12 C16 121.96(14) . . ?
C14 C13 C8 110.5(3) . . ?
C14 C13 C15 109.7(3) . . ?
C8 C13 C15 114.5(3) . . ?
C14 C13 H13A 107.3 . . ?
C8 C13 H13A 107.3 . . ?
C15 C13 H13A 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.8(2) . . ?
C12 C16 C18 113.1(3) . . ?
C17 C16 C18 109.1(2) . . ?
C12 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
C18 C16 H16A 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 120.0(4) . . ?
C1S C6S C7S 120.0(4) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_yimmepy
_database_code_depnum_ccdc_archive 'CCDC 1883468'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 N6 Y, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H70 N6 Y'
_chemical_formula_weight         934.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.6899(7)
_cell_length_b                   18.6899(7)
_cell_length_c                   25.1795(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7617.1(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.75

_exptl_crystal_description       0.3
_exptl_crystal_colour            0.2
_exptl_crystal_density_meas      0.2
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33567
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3349
_reflns_number_gt                3190
_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       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0600P)²+11.2000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3349
_refine_ls_number_parameters     331
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.063
_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
Y1 Y 0.333333 0.666667 0.33329(2) 0.02923(13) Uani 1 3 d S T P A .
N1 N 0.43338(10) 0.66397(10) 0.27230(7) 0.0311(4) Uani 1 1 d D . . . .
N2 N 0.47015(10) 0.76187(10) 0.36058(7) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.5055(5) 0.8204(6) 0.4045(3) 0.046(3) Uani 0.453(18) 1 d DG . P A 1
C2 C 0.5158(6) 0.8992(6) 0.4011(4) 0.056(3) Uani 0.453(18) 1 d DG . P A 1
C3 C 0.5418(7) 0.9507(5) 0.4453(5) 0.052(3) Uani 0.453(18) 1 d G . P A 1
H3A H 0.548801 1.004605 0.442947 0.062 Uiso 0.453(18) 1 calc R U P A 1
C4 C 0.5574(8) 0.9234(7) 0.4929(4) 0.056(3) Uani 0.453(18) 1 d G . P A 1
H4A H 0.575070 0.958573 0.523088 0.067 Uiso 0.453(18) 1 calc R U P A 1
C5 C 0.5471(7) 0.8445(7) 0.4963(3) 0.053(2) Uani 0.453(18) 1 d G . P A 1
H5A H 0.557717 0.825844 0.528862 0.063 Uiso 0.453(18) 1 calc R U P A 1
C6 C 0.5211(5) 0.7930(4) 0.4522(4) 0.0420(17) Uani 0.453(18) 1 d DG . P A 1
C7 C 0.5000(10) 0.9278(11) 0.3494(6) 0.072(4) Uani 0.453(18) 1 d D . P A 1
H7A H 0.465866 0.877998 0.326955 0.086 Uiso 0.453(18) 1 calc R U P A 1
C8 C 0.5824(11) 0.9818(14) 0.3207(11) 0.092(6) Uani 0.453(18) 1 d D . P A 1
H8A H 0.571844 0.998970 0.286209 0.138 Uiso 0.453(18) 1 calc R U P A 1
H8B H 0.610585 0.950056 0.315369 0.138 Uiso 0.453(18) 1 calc R U P A 1
H8C H 0.617247 1.030754 0.342264 0.138 Uiso 0.453(18) 1 calc R U P A 1
C9 C 0.4555(12) 0.9764(14) 0.3533(8) 0.070(4) Uani 0.453(18) 1 d D . P A 1
H9A H 0.446785 0.991383 0.317544 0.105 Uiso 0.453(18) 1 calc R U P A 1
H9B H 0.488854 1.026668 0.374080 0.105 Uiso 0.453(18) 1 calc R U P A 1
H9C H 0.401974 0.942608 0.370710 0.105 Uiso 0.453(18) 1 calc R U P A 1
C10 C 0.5119(7) 0.7093(5) 0.4567(4) 0.050(2) Uani 0.453(18) 1 d D . P A 1
H10A H 0.468313 0.671205 0.431326 0.060 Uiso 0.453(18) 1 calc R U P A 1
C11 C 0.5953(8) 0.7188(8) 0.4401(4) 0.080(3) Uani 0.453(18) 1 d D . P A 1
H11A H 0.608210 0.739828 0.403623 0.119 Uiso 0.453(18) 1 calc R U P A 1
H11B H 0.592176 0.664885 0.441904 0.119 Uiso 0.453(18) 1 calc R U P A 1
H11C H 0.638711 0.757559 0.464052 0.119 Uiso 0.453(18) 1 calc R U P A 1
C12 C 0.4898(5) 0.6732(6) 0.5115(4) 0.069(3) Uani 0.453(18) 1 d D . P A 1
H12A H 0.439100 0.671874 0.523172 0.104 Uiso 0.453(18) 1 calc R U P A 1
H12B H 0.534857 0.707266 0.536003 0.104 Uiso 0.453(18) 1 calc R U P A 1
H12C H 0.480899 0.616926 0.511012 0.104 Uiso 0.453(18) 1 calc R U P A 1
C1* C 0.4970(4) 0.8216(4) 0.4025(3) 0.0332(17) Uani 0.547(18) 1 d DG . P A 2
C2* C 0.5169(4) 0.9023(4) 0.3913(3) 0.0376(15) Uani 0.547(18) 1 d DG . P A 2
C3* C 0.5452(6) 0.9612(4) 0.4315(4) 0.058(2) Uani 0.547(18) 1 d G . P A 2
H3B H 0.558762 1.016315 0.423773 0.070 Uiso 0.547(18) 1 calc R U P A 2
C4* C 0.5537(7) 0.9394(6) 0.4829(4) 0.065(3) Uani 0.547(18) 1 d G . P A 2
H4B H 0.573050 0.979613 0.510335 0.078 Uiso 0.547(18) 1 calc R U P A 2
C5* C 0.5338(6) 0.8587(6) 0.4941(3) 0.059(2) Uani 0.547(18) 1 d G . P A 2
H5B H 0.539630 0.843791 0.529259 0.071 Uiso 0.547(18) 1 calc R U P A 2
C6* C 0.5055(5) 0.7998(4) 0.4539(3) 0.0471(17) Uani 0.547(18) 1 d G . P A 2
C7* C 0.5120(6) 0.9335(7) 0.3368(4) 0.0409(18) Uani 0.547(18) 1 d D . P A 2
H7B H 0.485084 0.884221 0.312889 0.049 Uiso 0.547(18) 1 calc R U P A 2
C8* C 0.5982(7) 0.9914(11) 0.3140(8) 0.066(3) Uani 0.547(18) 1 d D . P A 2
H8D H 0.593044 1.005814 0.277376 0.099 Uiso 0.547(18) 1 calc R U P A 2
H8E H 0.630868 0.963587 0.314642 0.099 Uiso 0.547(18) 1 calc R U P A 2
H8F H 0.625749 1.041759 0.335565 0.099 Uiso 0.547(18) 1 calc R U P A 2
C9* C 0.4619(9) 0.9768(10) 0.3329(7) 0.068(4) Uani 0.547(18) 1 d D . P A 2
H9D H 0.459407 0.991061 0.295706 0.102 Uiso 0.547(18) 1 calc R U P A 2
H9E H 0.488075 1.027304 0.354318 0.102 Uiso 0.547(18) 1 calc R U P A 2
H9F H 0.405767 0.940055 0.345987 0.102 Uiso 0.547(18) 1 calc R U P A 2
C10* C 0.4866(7) 0.7122(6) 0.4695(4) 0.069(2) Uani 0.547(18) 1 d D . P A 2
H10B H 0.444331 0.672859 0.443887 0.083 Uiso 0.547(18) 1 calc R U P A 2
C11* C 0.5636(9) 0.7054(8) 0.4622(8) 0.159(6) Uani 0.547(18) 1 d D . P A 2
H11D H 0.581982 0.717651 0.425161 0.238 Uiso 0.547(18) 1 calc R U P A 2
H11E H 0.551086 0.649227 0.470974 0.238 Uiso 0.547(18) 1 calc R U P A 2
H11F H 0.607413 0.744939 0.485620 0.238 Uiso 0.547(18) 1 calc R U P A 2
C12* C 0.4542(12) 0.6806(8) 0.5248(4) 0.141(5) Uani 0.547(18) 1 d D . P A 2
H12D H 0.419700 0.703292 0.536689 0.211 Uiso 0.547(18) 1 calc R U P A 2
H12E H 0.500802 0.697880 0.549242 0.211 Uiso 0.547(18) 1 calc R U P A 2
H12F H 0.421236 0.620125 0.524160 0.211 Uiso 0.547(18) 1 calc R U P A 2
C13 C 0.53213(13) 0.76871(13) 0.32908(10) 0.0409(5) Uani 1 1 d . . . . .
H13A H 0.587663 0.808847 0.337139 0.049 Uiso 1 1 calc R U . . .
C14 C 0.51502(12) 0.71657(12) 0.28420(9) 0.0360(4) Uani 1 1 d . . . . .
C15 C 0.57852(14) 0.71663(16) 0.25405(11) 0.0472(6) Uani 1 1 d . . . . .
H15A H 0.634681 0.753927 0.262609 0.057 Uiso 1 1 calc R U . . .
C16 C 0.55941(15) 0.66317(17) 0.21258(11) 0.0502(6) Uani 1 1 d . . . . .
H16A H 0.601883 0.662367 0.192313 0.060 Uiso 1 1 calc R U . . .
C17 C 0.47597(14) 0.60933(14) 0.20032(10) 0.0429(5) Uani 1 1 d . . . . .
H17A H 0.460858 0.571396 0.171674 0.051 Uiso 1 1 calc R U . . .
C18 C 0.41690(13) 0.61271(12) 0.23053(9) 0.0356(4) Uani 1 1 d . . . . .
H18A H 0.360629 0.576647 0.221554 0.043 Uiso 1 1 calc R U . . .
C1S C 0.3119(16) 0.624(2) 0.6844(10) 0.217(13) Uani 0.1667 1 d DG U P B -1
C2S C 0.378(2) 0.614(3) 0.669(2) 0.202(13) Uani 0.1667 1 d DG U P B -1
H2SA H 0.373928 0.561555 0.671828 0.242 Uiso 0.1667 1 calc R U P B -1
C3S C 0.4498(19) 0.681(4) 0.650(2) 0.182(12) Uani 0.1667 1 d G U P B -1
H3SA H 0.494897 0.674529 0.639094 0.219 Uiso 0.1667 1 calc R U P B -1
C4S C 0.4556(18) 0.758(3) 0.6455(13) 0.201(14) Uani 0.1667 1 d G U P B -1
H4SA H 0.504690 0.803991 0.632180 0.241 Uiso 0.1667 1 calc R U P B -1
C5S C 0.390(3) 0.768(3) 0.661(2) 0.205(13) Uani 0.1667 1 d G U P B -1
H5SA H 0.393516 0.820481 0.658003 0.246 Uiso 0.1667 1 calc R U P B -1
C6S C 0.318(2) 0.701(2) 0.680(2) 0.211(13) Uani 0.1667 1 d DG U P B -1
H6SA H 0.272545 0.707507 0.690738 0.253 Uiso 0.1667 1 calc R U P B -1
C7S C 0.233(2) 0.550(2) 0.7059(16) 0.191(15) Uani 0.1667 1 d D U P B -1
H7SA H 0.192465 0.567018 0.714760 0.286 Uiso 0.1667 1 calc R U P B -1
H7SB H 0.209054 0.506224 0.678762 0.286 Uiso 0.1667 1 calc R U P B -1
H7SC H 0.245530 0.528290 0.737767 0.286 Uiso 0.1667 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.3722(16) . ?
Y1 N2 2.3723(16) 2_665 ?
Y1 N2 2.3723(16) 3_565 ?
Y1 N1 2.4395(16) 2_665 ?
Y1 N1 2.4395(16) 3_565 ?
Y1 N1 2.4395(16) . ?
N1 C18 1.350(3) . ?
N1 C14 1.373(3) . ?
N2 C13 1.356(3) . ?
N2 C1* 1.433(4) . ?
N2 C1 1.461(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.492(9) . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C10 1.490(9) . ?
C7 C9 1.510(9) . ?
C7 C8 1.535(9) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.499(8) . ?
C10 C11 1.538(8) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1* C2* 1.3900 . ?
C1* C6* 1.3900 . ?
C2* C3* 1.3900 . ?
C2* C7* 1.510(7) . ?
C3* C4* 1.3900 . ?
C3* H3B 0.9500 . ?
C4* C5* 1.3900 . ?
C4* H4B 0.9500 . ?
C5* C6* 1.3900 . ?
C5* H5B 0.9500 . ?
C6* C10* 1.544(10) . ?
C7* C9* 1.517(7) . ?
C7* C8* 1.534(6) . ?
C7* H7B 1.0000 . ?
C8* H8D 0.9800 . ?
C8* H8E 0.9800 . ?
C8* H8F 0.9800 . ?
C9* H9D 0.9800 . ?
C9* H9E 0.9800 . ?
C9* H9F 0.9800 . ?
C10* C12* 1.513(8) . ?
C10* C11* 1.518(8) . ?
C10* H10B 1.0000 . ?
C11* H11D 0.9800 . ?
C11* H11E 0.9800 . ?
C11* H11F 0.9800 . ?
C12* H12D 0.9800 . ?
C12* H12E 0.9800 . ?
C12* H12F 0.9800 . ?
C13 C14 1.420(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.408(3) . ?
C15 C16 1.364(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.368(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.536(10) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y1 N2 111.97(4) . 2_665 ?
N2 Y1 N2 111.97(4) . 3_565 ?
N2 Y1 N2 111.97(4) 2_665 3_565 ?
N2 Y1 N1 90.10(6) . 2_665 ?
N2 Y1 N1 69.39(6) 2_665 2_665 ?
N2 Y1 N1 153.83(6) 3_565 2_665 ?
N2 Y1 N1 153.83(6) . 3_565 ?
N2 Y1 N1 90.10(6) 2_665 3_565 ?
N2 Y1 N1 69.39(6) 3_565 3_565 ?
N1 Y1 N1 84.58(6) 2_665 3_565 ?
N2 Y1 N1 69.39(6) . . ?
N2 Y1 N1 153.83(6) 2_665 . ?
N2 Y1 N1 90.10(6) 3_565 . ?
N1 Y1 N1 84.58(6) 2_665 . ?
N1 Y1 N1 84.58(6) 3_565 . ?
C18 N1 C14 117.10(17) . . ?
C18 N1 Y1 126.84(13) . . ?
C14 N1 Y1 115.90(13) . . ?
C13 N2 C1* 114.1(3) . . ?
C13 N2 C1 109.1(3) . . ?
C13 N2 Y1 116.80(13) . . ?
C1* N2 Y1 128.6(3) . . ?
C1 N2 Y1 134.1(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N2 121.1(7) . . ?
C6 C1 N2 118.5(7) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 120.9(9) . . ?
C1 C2 C7 119.1(9) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C10 118.8(7) . . ?
C1 C6 C10 121.2(7) . . ?
C2 C7 C9 115.3(12) . . ?
C2 C7 C8 109.4(12) . . ?
C9 C7 C8 107.9(8) . . ?
C2 C7 H7A 108.0 . . ?
C9 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.9(7) . . ?
C6 C10 C11 106.2(6) . . ?
C12 C10 C11 109.8(6) . . ?
C6 C10 H10A 108.9 . . ?
C12 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2* C1* C6* 120.0 . . ?
C2* C1* N2 119.7(5) . . ?
C6* C1* N2 120.3(5) . . ?
C3* C2* C1* 120.0 . . ?
C3* C2* C7* 115.3(7) . . ?
C1* C2* C7* 124.6(7) . . ?
C2* C3* C4* 120.0 . . ?
C2* C3* H3B 120.0 . . ?
C4* C3* H3B 120.0 . . ?
C3* C4* C5* 120.0 . . ?
C3* C4* H4B 120.0 . . ?
C5* C4* H4B 120.0 . . ?
C4* C5* C6* 120.0 . . ?
C4* C5* H5B 120.0 . . ?
C6* C5* H5B 120.0 . . ?
C5* C6* C1* 120.0 . . ?
C5* C6* C10* 116.7(6) . . ?
C1* C6* C10* 123.3(6) . . ?
C2* C7* C9* 116.0(8) . . ?
C2* C7* C8* 111.5(9) . . ?
C9* C7* C8* 108.0(6) . . ?
C2* C7* H7B 106.9 . . ?
C9* C7* H7B 106.9 . . ?
C8* C7* H7B 106.9 . . ?
C7* C8* H8D 109.5 . . ?
C7* C8* H8E 109.5 . . ?
H8D C8* H8E 109.5 . . ?
C7* C8* H8F 109.5 . . ?
H8D C8* H8F 109.5 . . ?
H8E C8* H8F 109.5 . . ?
C7* C9* H9D 109.5 . . ?
C7* C9* H9E 109.5 . . ?
H9D C9* H9E 109.5 . . ?
C7* C9* H9F 109.5 . . ?
H9D C9* H9F 109.5 . . ?
H9E C9* H9F 109.5 . . ?
C12* C10* C11* 106.9(7) . . ?
C12* C10* C6* 118.9(8) . . ?
C11* C10* C6* 109.5(7) . . ?
C12* C10* H10B 107.0 . . ?
C11* C10* H10B 107.0 . . ?
C6* C10* H10B 107.0 . . ?
C10* C11* H11D 109.5 . . ?
C10* C11* H11E 109.5 . . ?
H11D C11* H11E 109.5 . . ?
C10* C11* H11F 109.5 . . ?
H11D C11* H11F 109.5 . . ?
H11E C11* H11F 109.5 . . ?
C10* C12* H12D 109.5 . . ?
C10* C12* H12E 109.5 . . ?
H12D C12* H12E 109.5 . . ?
C10* C12* H12F 109.5 . . ?
H12D C12* H12F 109.5 . . ?
H12E C12* H12F 109.5 . . ?
N2 C13 C14 120.80(18) . . ?
N2 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
N1 C14 C15 121.2(2) . . ?
N1 C14 C13 116.96(18) . . ?
C15 C14 C13 121.86(19) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
N1 C18 C17 124.2(2) . . ?
N1 C18 H18A 117.9 . . ?
C17 C18 H18A 117.9 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.9(4) . . ?
C6S C1S C7S 120.1(4) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_dyimmepy
_database_code_depnum_ccdc_archive 'CCDC 1883466'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Dy N6, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H70 Dy N6'
_chemical_formula_weight         1007.69

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.6116(5)
_cell_length_b                   18.6116(5)
_cell_length_c                   25.2890(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7586.3(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.05

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             3138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36732
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         30.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4968
_reflns_number_gt                4325
_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       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0251P)²+18.5528P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4968
_refine_ls_number_parameters     283
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.048
_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 0.333333 0.666667 0.33089(2) 0.03443(6) Uani 1 3 d S T P . .
N1 N 0.47160(9) 0.70909(9) 0.35901(8) 0.0400(4) Uani 1 1 d . . . . .
N2 N 0.43357(9) 0.77023(9) 0.27121(8) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.49966(11) 0.67780(12) 0.40133(12) 0.0471(6) Uani 1 1 d . . . . .
C2 C 0.52079(13) 0.61609(13) 0.39092(13) 0.0578(8) Uani 1 1 d . . . . .
C3 C 0.54748(16) 0.58778(17) 0.43394(19) 0.0792(12) Uani 1 1 d . . . . .
H3A H 0.561222 0.545659 0.428074 0.095 Uiso 1 1 calc R U . . .
C4 C 0.55447(19) 0.6184(2) 0.4838(2) 0.0900(14) Uani 1 1 d . . . . .
H4A H 0.572815 0.597708 0.511969 0.108 Uiso 1 1 calc R U . . .
C5 C 0.53490(18) 0.6791(2) 0.49316(16) 0.0774(10) Uani 1 1 d . . . . .
H5A H 0.540052 0.700442 0.527924 0.093 Uiso 1 1 calc R U . . .
C6 C 0.50752(15) 0.70997(17) 0.45240(13) 0.0602(7) Uani 1 1 d . . . . .
C7 C 0.51623(14) 0.58215(13) 0.33609(15) 0.0640(8) Uani 1 1 d D . . . .
H7A H 0.485389 0.603914 0.315389 0.096 Uiso 0.58(3) 1 calc R U P A 1
H7B H 0.488760 0.600374 0.309556 0.096 Uiso 0.42(3) 1 calc R U P A 2
C8 C 0.6005(4) 0.6166(7) 0.3055(6) 0.066(3) Uani 0.58(3) 1 d D U P A 1
H8A H 0.630478 0.677342 0.306593 0.099 Uiso 0.58(3) 1 calc R U P A 1
H8B H 0.589355 0.597923 0.268629 0.099 Uiso 0.58(3) 1 calc R U P A 1
H8C H 0.634218 0.595926 0.322144 0.099 Uiso 0.58(3) 1 calc R U P A 1
C9 C 0.4675(4) 0.4869(3) 0.3244(7) 0.054(2) Uani 0.58(3) 1 d D U P A 1
H9A H 0.493670 0.459974 0.343254 0.081 Uiso 0.58(3) 1 calc R U P A 1
H9B H 0.468429 0.477744 0.286285 0.081 Uiso 0.58(3) 1 calc R U P A 1
H9C H 0.409973 0.463392 0.336251 0.081 Uiso 0.58(3) 1 calc R U P A 1
C8* C 0.6063(5) 0.6093(9) 0.3230(8) 0.056(3) Uani 0.42(3) 1 d D U P A 2
H8*1 H 0.638515 0.669917 0.320411 0.084 Uiso 0.42(3) 1 calc R U P A 2
H8*2 H 0.608784 0.584762 0.289274 0.084 Uiso 0.42(3) 1 calc R U P A 2
H8*3 H 0.629603 0.590629 0.351059 0.084 Uiso 0.42(3) 1 calc R U P A 2
C9* C 0.4674(7) 0.4874(4) 0.3480(7) 0.048(2) Uani 0.42(3) 1 d D U P A 2
H9*1 H 0.499845 0.473405 0.372052 0.073 Uiso 0.42(3) 1 calc R U P A 2
H9*2 H 0.457346 0.456405 0.314946 0.073 Uiso 0.42(3) 1 calc R U P A 2
H9*3 H 0.414199 0.472880 0.364587 0.073 Uiso 0.42(3) 1 calc R U P A 2
C10 C 0.49053(19) 0.7802(2) 0.46297(14) 0.0736(9) Uani 1 1 d D . . . .
H10A H 0.441520 0.769838 0.441067 0.110 Uiso 0.899(15) 1 calc R U P B 1
H10B H 0.458912 0.784958 0.432495 0.110 Uiso 0.101(15) 1 calc R U P B 2
C11 C 0.5647(3) 0.8628(2) 0.4443(3) 0.0916(18) Uani 0.899(15) 1 d D U P B 1
H11A H 0.614451 0.873589 0.464014 0.137 Uiso 0.899(15) 1 calc R U P B 1
H11B H 0.552974 0.907890 0.450669 0.137 Uiso 0.899(15) 1 calc R U P B 1
H11C H 0.573771 0.859448 0.406469 0.137 Uiso 0.899(15) 1 calc R U P B 1
C12 C 0.4701(5) 0.7884(6) 0.52075(19) 0.111(2) Uani 0.899(15) 1 d D U P B 1
H12A H 0.426016 0.734530 0.533486 0.166 Uiso 0.899(15) 1 calc R U P B 1
H12B H 0.451568 0.829174 0.523037 0.166 Uiso 0.899(15) 1 calc R U P B 1
H12C H 0.519819 0.806769 0.542570 0.166 Uiso 0.899(15) 1 calc R U P B 1
C11* C 0.5691(18) 0.8649(17) 0.4722(17) 0.079(11) Uani 0.101(15) 1 d D U P B 2
H11D H 0.578481 0.875133 0.510290 0.118 Uiso 0.101(15) 1 calc R U P B 2
H11E H 0.561820 0.908768 0.456087 0.118 Uiso 0.101(15) 1 calc R U P B 2
H11F H 0.616950 0.864820 0.456155 0.118 Uiso 0.101(15) 1 calc R U P B 2
C12* C 0.436(2) 0.757(2) 0.5136(12) 0.079(9) Uani 0.101(15) 1 d D U P B 2
H12D H 0.419960 0.799449 0.519875 0.119 Uiso 0.101(15) 1 calc R U P B 2
H12E H 0.467593 0.755287 0.543957 0.119 Uiso 0.101(15) 1 calc R U P B 2
H12F H 0.386077 0.703091 0.508822 0.119 Uiso 0.101(15) 1 calc R U P B 2
C13 C 0.53194(11) 0.76283(11) 0.32702(10) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.587666 0.777465 0.334448 0.050 Uiso 1 1 calc R U . . .
C14 C 0.51586(11) 0.79808(11) 0.28320(10) 0.0393(5) Uani 1 1 d . . . . .
C15 C 0.58005(12) 0.86138(12) 0.25243(11) 0.0473(6) Uani 1 1 d . . . . .
H15A H 0.636398 0.879307 0.260453 0.057 Uiso 1 1 calc R U . . .
C16 C 0.56136(14) 0.89640(13) 0.21164(12) 0.0519(6) Uani 1 1 d . . . . .
H16A H 0.604250 0.939466 0.191378 0.062 Uiso 1 1 calc R U . . .
C17 C 0.47736(14) 0.86802(13) 0.19969(11) 0.0482(6) Uani 1 1 d . . . . .
H17A H 0.462642 0.891574 0.171309 0.058 Uiso 1 1 calc R U . . .
C18 C 0.41754(12) 0.80586(12) 0.22982(10) 0.0428(5) Uani 1 1 d . . . . .
H18A H 0.361145 0.786552 0.221075 0.051 Uiso 1 1 calc R U . . .
C1S C 0.2688(13) 0.6250(12) 0.6676(9) 0.141(11) Uani 0.1667 1 d DG U P C -1
C2S C 0.3476(14) 0.6477(14) 0.6862(9) 0.155(11) Uani 0.1667 1 d DG U P C -1
H2SA H 0.357539 0.607630 0.702760 0.187 Uiso 0.1667 1 calc R U P C -1
C3S C 0.4120(14) 0.7290(16) 0.6806(11) 0.125(9) Uani 0.1667 1 d G U P C -1
H3SA H 0.465852 0.744520 0.693339 0.150 Uiso 0.1667 1 calc R U P C -1
C4S C 0.3975(18) 0.7877(11) 0.6564(10) 0.166(11) Uani 0.1667 1 d G U P C -1
H4SA H 0.441476 0.843237 0.652616 0.200 Uiso 0.1667 1 calc R U P C -1
C5S C 0.319(2) 0.7650(13) 0.6378(9) 0.126(8) Uani 0.1667 1 d G U P C -1
H5SA H 0.308788 0.805066 0.621313 0.152 Uiso 0.1667 1 calc R U P C -1
C6S C 0.2543(16) 0.6837(15) 0.6434(9) 0.156(10) Uani 0.1667 1 d DG U P C -1
H6SA H 0.200474 0.668177 0.630734 0.187 Uiso 0.1667 1 calc R U P C -1
C7S C 0.1988(17) 0.5363(14) 0.6739(14) 0.161(12) Uani 0.1667 1 d D U P C -1
H7SA H 0.147782 0.530802 0.658774 0.242 Uiso 0.1667 1 calc R U P C -1
H7SB H 0.213106 0.498879 0.655335 0.242 Uiso 0.1667 1 calc R U P C -1
H7SC H 0.190229 0.521806 0.711481 0.242 Uiso 0.1667 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.3915(15) 3_565 ?
Dy1 N1 2.3915(15) . ?
Dy1 N1 2.3916(15) 2_665 ?
Dy1 N2 2.4243(17) 2_665 ?
Dy1 N2 2.4243(17) 3_565 ?
Dy1 N2 2.4244(17) . ?
N1 C13 1.339(3) . ?
N1 C1 1.436(3) . ?
N2 C18 1.350(3) . ?
N2 C14 1.383(2) . ?
C1 C6 1.400(4) . ?
C1 C2 1.412(3) . ?
C2 C3 1.404(4) . ?
C2 C7 1.508(5) . ?
C3 C4 1.363(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5A 0.9500 . ?
C6 C10 1.515(4) . ?
C7 C8* 1.526(8) . ?
C7 C9* 1.556(7) . ?
C7 C9 1.563(6) . ?
C7 C8 1.570(7) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8* H8*1 0.9800 . ?
C8* H8*2 0.9800 . ?
C8* H8*3 0.9800 . ?
C9* H9*1 0.9800 . ?
C9* H9*2 0.9800 . ?
C9* H9*3 0.9800 . ?
C10 C12 1.536(5) . ?
C10 C11 1.538(5) . ?
C10 C11* 1.540(11) . ?
C10 C12* 1.555(11) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11* H11D 0.9800 . ?
C11* H11E 0.9800 . ?
C11* H11F 0.9800 . ?
C12* H12D 0.9800 . ?
C12* H12E 0.9800 . ?
C12* H12F 0.9800 . ?
C13 C14 1.394(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.419(3) . ?
C15 C16 1.355(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.410(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.368(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.516(10) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N1 111.56(5) 3_565 . ?
N1 Dy1 N1 111.55(5) 3_565 2_665 ?
N1 Dy1 N1 111.55(5) . 2_665 ?
N1 Dy1 N2 90.10(6) 3_565 2_665 ?
N1 Dy1 N2 154.70(6) . 2_665 ?
N1 Dy1 N2 69.48(6) 2_665 2_665 ?
N1 Dy1 N2 69.48(6) 3_565 3_565 ?
N1 Dy1 N2 90.10(6) . 3_565 ?
N1 Dy1 N2 154.70(6) 2_665 3_565 ?
N2 Dy1 N2 85.34(6) 2_665 3_565 ?
N1 Dy1 N2 154.70(6) 3_565 . ?
N1 Dy1 N2 69.48(6) . . ?
N1 Dy1 N2 90.11(6) 2_665 . ?
N2 Dy1 N2 85.34(6) 2_665 . ?
N2 Dy1 N2 85.33(6) 3_565 . ?
C13 N1 C1 114.45(16) . . ?
C13 N1 Dy1 115.42(14) . . ?
C1 N1 Dy1 129.59(12) . . ?
C18 N2 C14 117.47(17) . . ?
C18 N2 Dy1 127.02(12) . . ?
C14 N2 Dy1 115.41(14) . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 N1 119.7(2) . . ?
C2 C1 N1 119.8(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C7 120.8(3) . . ?
C1 C2 C7 122.1(2) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C10 120.2(3) . . ?
C1 C6 C10 120.6(2) . . ?
C2 C7 C8* 103.7(8) . . ?
C2 C7 C9* 100.1(7) . . ?
C8* C7 C9* 109.9(6) . . ?
C2 C7 C9 121.9(7) . . ?
C2 C7 C8 116.5(6) . . ?
C9 C7 C8 105.3(6) . . ?
C2 C7 H7A 103.6 . . ?
C9 C7 H7A 103.6 . . ?
C8 C7 H7A 103.6 . . ?
C2 C7 H7B 114.0 . . ?
C8* C7 H7B 114.0 . . ?
C9* C7 H7B 114.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8* H8*1 109.5 . . ?
C7 C8* H8*2 109.5 . . ?
H8*1 C8* H8*2 109.5 . . ?
C7 C8* H8*3 109.5 . . ?
H8*1 C8* H8*3 109.5 . . ?
H8*2 C8* H8*3 109.5 . . ?
C7 C9* H9*1 109.5 . . ?
C7 C9* H9*2 109.5 . . ?
H9*1 C9* H9*2 109.5 . . ?
C7 C9* H9*3 109.5 . . ?
H9*1 C9* H9*3 109.5 . . ?
H9*2 C9* H9*3 109.5 . . ?
C6 C10 C12 115.0(4) . . ?
C6 C10 C11 109.8(3) . . ?
C12 C10 C11 109.6(4) . . ?
C6 C10 C11* 114.2(19) . . ?
C6 C10 C12* 107.4(15) . . ?
C11* C10 C12* 108.1(10) . . ?
C6 C10 H10A 107.4 . . ?
C12 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C6 C10 H10B 109.0 . . ?
C11* C10 H10B 109.0 . . ?
C12* C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11* H11D 109.5 . . ?
C10 C11* H11E 109.5 . . ?
H11D C11* H11E 109.5 . . ?
C10 C11* H11F 109.5 . . ?
H11D C11* H11F 109.5 . . ?
H11E C11* H11F 109.5 . . ?
C10 C12* H12D 109.5 . . ?
C10 C12* H12E 109.5 . . ?
H12D C12* H12E 109.5 . . ?
C10 C12* H12F 109.5 . . ?
H12D C12* H12F 109.5 . . ?
H12E C12* H12F 109.5 . . ?
N1 C13 C14 122.30(17) . . ?
N1 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
N2 C14 C13 117.13(18) . . ?
N2 C14 C15 120.4(2) . . ?
C13 C14 C15 122.48(18) . . ?
C16 C15 C14 120.32(19) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
N2 C18 C17 124.13(19) . . ?
N2 C18 H18A 117.9 . . ?
C17 C18 H18A 117.9 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.8(4) . . ?
C6S C1S C7S 120.2(4) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_gdimmepy
_database_code_depnum_ccdc_archive 'CCDC 1926051'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Gd N6, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H70 Gd N6'
_chemical_formula_weight         1002.44

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.6764(14)
_cell_length_b                   18.6764(14)
_cell_length_c                   25.337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7653.7(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9516
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.03

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             3126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35561
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4396
_reflns_number_gt                3957
_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       'APEX3 2016.9'
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0317P)²+21.8990P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4396
_refine_ls_number_parameters     228
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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 0.666667 0.333333 0.49827(2) 0.03273(7) Uani 1 3 d S T P . .
N1 N 0.66887(10) 0.43716(10) 0.43760(8) 0.0351(4) Uani 1 1 d . . . . .
N2 N 0.57035(10) 0.37687(10) 0.52555(9) 0.0372(4) Uani 1 1 d . . . . .
C1 C 0.72025(13) 0.47253(13) 0.39619(10) 0.0397(5) Uani 1 1 d . . . . .
H1A H 0.757152 0.453216 0.387473 0.048 Uiso 1 1 calc R U . . .
C2 C 0.72256(15) 0.53443(14) 0.36597(12) 0.0463(6) Uani 1 1 d . . . . .
H2A H 0.760630 0.557753 0.337596 0.056 Uiso 1 1 calc R U . . .
C3 C 0.66728(16) 0.56277(14) 0.37786(12) 0.0487(6) Uani 1 1 d . . . . .
H3A H 0.667584 0.605767 0.357659 0.058 Uiso 1 1 calc R U . . .
C4 C 0.61369(15) 0.52790(14) 0.41848(11) 0.0454(6) Uani 1 1 d . . . . .
H4A H 0.575238 0.545635 0.426310 0.054 Uiso 1 1 calc R U . . .
C5 C 0.61460(12) 0.46506(12) 0.44941(10) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.56347(12) 0.43022(12) 0.49324(11) 0.0394(5) Uani 1 1 d . . . . .
H6A H 0.522398 0.444696 0.500494 0.047 Uiso 1 1 calc R U . . .
C7 C 0.51093(8) 0.34549(9) 0.56784(7) 0.0442(6) Uani 1 1 d G . . . .
C8 C 0.53538(9) 0.37698(10) 0.61848(8) 0.0569(7) Uani 1 1 d G . . . .
C9 C 0.47877(13) 0.34676(14) 0.65973(6) 0.0741(10) Uani 1 1 d G . . . .
H9A H 0.495485 0.368282 0.694344 0.089 Uiso 1 1 calc R U . . .
C10 C 0.39771(12) 0.28505(13) 0.65035(8) 0.0861(14) Uani 1 1 d G . . . .
H10A H 0.359020 0.264394 0.678541 0.103 Uiso 1 1 calc R U . . .
C11 C 0.37326(8) 0.25356(10) 0.59971(10) 0.0754(12) Uani 1 1 d G . . . .
H11A H 0.317853 0.211382 0.593293 0.090 Uiso 1 1 calc R U . . .
C12 C 0.42986(9) 0.28378(9) 0.55846(7) 0.0551(8) Uani 1 1 d G . . . .
C13 C 0.62230(19) 0.4482(2) 0.62896(15) 0.0717(9) Uani 1 1 d . . . . .
H13A H 0.660909 0.439426 0.606098 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6300(3) 0.5302(2) 0.6130(2) 0.1076(17) Uani 1 1 d . . . . .
H14A H 0.613674 0.527504 0.575982 0.161 Uiso 1 1 calc R U . . .
H14B H 0.687446 0.574496 0.617409 0.161 Uiso 1 1 calc R U . . .
H14C H 0.593893 0.541385 0.635337 0.161 Uiso 1 1 calc R U . . .
C15 C 0.6521(3) 0.4547(4) 0.6862(2) 0.1210(19) Uani 1 1 d . . . . .
H15A H 0.645895 0.401574 0.697209 0.182 Uiso 1 1 calc R U . . .
H15B H 0.619010 0.468938 0.709334 0.182 Uiso 1 1 calc R U . . .
H15C H 0.710411 0.497740 0.688599 0.182 Uiso 1 1 calc R U . . .
C16 C 0.39924(15) 0.24919(15) 0.50299(15) 0.0630(9) Uani 1 1 d . . . . .
H16A H 0.448829 0.270503 0.479558 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3427(2) 0.2790(2) 0.48011(19) 0.0846(12) Uani 1 1 d . . . . .
H17A H 0.326560 0.257863 0.444097 0.127 Uiso 1 1 calc R U . . .
H17B H 0.372173 0.339612 0.479507 0.127 Uiso 1 1 calc R U . . .
H17C H 0.293082 0.258701 0.502104 0.127 Uiso 1 1 calc R U . . .
C18 C 0.35477(19) 0.15459(17) 0.50106(18) 0.0790(10) Uani 1 1 d . U . . .
H18A H 0.338999 0.135939 0.464570 0.118 Uiso 1 1 calc R U . . .
H18B H 0.305098 0.131742 0.523159 0.118 Uiso 1 1 calc R U . . .
H18C H 0.391775 0.135575 0.514224 0.118 Uiso 1 1 calc R U . . .
C1S C 0.6453(14) 0.3637(17) 0.8148(10) 0.183(11) Uani 0.1667 1 d DG U P A -1
H1SA H 0.598430 0.370949 0.815797 0.219 Uiso 0.1667 1 calc R U P A -1
C2S C 0.7205(17) 0.4269(16) 0.7962(10) 0.164(10) Uani 0.1667 1 d G U P A -1
H2SA H 0.725117 0.477316 0.784439 0.197 Uiso 0.1667 1 calc R U P A -1
C3S C 0.7890(13) 0.4162(17) 0.7947(7) 0.154(10) Uani 0.1667 1 d G U P A -1
H3SA H 0.840451 0.459417 0.781984 0.184 Uiso 0.1667 1 calc R U P A -1
C4S C 0.7823(11) 0.3424(19) 0.8119(9) 0.100(7) Uani 0.1667 1 d G U P A -1
H4SA H 0.829099 0.335149 0.810886 0.120 Uiso 0.1667 1 calc R U P A -1
C5S C 0.7070(13) 0.2792(15) 0.8305(10) 0.123(8) Uani 0.1667 1 d DG U P A -1
H5SA H 0.702413 0.228781 0.842243 0.147 Uiso 0.1667 1 calc R U P A -1
C6S C 0.6385(10) 0.2899(14) 0.8320(9) 0.148(10) Uani 0.1667 1 d DG U P A -1
C7S C 0.5559(12) 0.2206(17) 0.8525(13) 0.114(8) Uani 0.1667 1 d D U P A -1
H7SA H 0.521167 0.243675 0.863237 0.171 Uiso 0.1667 1 calc R U P A -1
H7SB H 0.565504 0.194002 0.882833 0.171 Uiso 0.1667 1 calc R U P A -1
H7SC H 0.527979 0.179677 0.824482 0.171 Uiso 0.1667 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N2 2.4160(17) 2_655 ?
Gd1 N2 2.4160(17) 3_665 ?
Gd1 N2 2.4160(16) . ?
Gd1 N1 2.4587(18) 3_665 ?
Gd1 N1 2.4587(18) . ?
Gd1 N1 2.4587(18) 2_655 ?
N1 C1 1.351(3) . ?
N1 C5 1.384(2) . ?
N2 C6 1.344(3) . ?
N2 C7 1.440(2) . ?
C1 C2 1.369(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.408(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.354(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.418(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.521(4) . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C16 1.533(4) . ?
C13 C14 1.520(6) . ?
C13 C15 1.536(6) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.532(4) . ?
C16 C17 1.534(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.525(10) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Gd1 N2 112.17(5) 2_655 3_665 ?
N2 Gd1 N2 112.17(5) 2_655 . ?
N2 Gd1 N2 112.16(5) 3_665 . ?
N2 Gd1 N1 90.35(6) 2_655 3_665 ?
N2 Gd1 N1 68.60(6) 3_665 3_665 ?
N2 Gd1 N1 153.55(6) . 3_665 ?
N2 Gd1 N1 153.55(6) 2_655 . ?
N2 Gd1 N1 90.34(6) 3_665 . ?
N2 Gd1 N1 68.60(6) . . ?
N1 Gd1 N1 85.04(7) 3_665 . ?
N2 Gd1 N1 68.60(6) 2_655 2_655 ?
N2 Gd1 N1 153.55(6) 3_665 2_655 ?
N2 Gd1 N1 90.35(6) . 2_655 ?
N1 Gd1 N1 85.05(7) 3_665 2_655 ?
N1 Gd1 N1 85.05(7) . 2_655 ?
C1 N1 C5 117.31(18) . . ?
C1 N1 Gd1 126.80(13) . . ?
C5 N1 Gd1 115.78(15) . . ?
C6 N2 C7 114.52(16) . . ?
C6 N2 Gd1 116.01(14) . . ?
C7 N2 Gd1 128.90(12) . . ?
N1 C1 C2 124.2(2) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C6 117.11(19) . . ?
N1 C5 C4 120.4(2) . . ?
C6 C5 C4 122.48(19) . . ?
N2 C6 C5 122.24(18) . . ?
N2 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 N2 119.44(14) . . ?
C12 C7 N2 120.56(14) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C13 120.80(18) . . ?
C9 C8 C13 119.09(18) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C16 118.06(15) . . ?
C7 C12 C16 121.90(15) . . ?
C14 C13 C8 110.9(3) . . ?
C14 C13 C15 108.9(4) . . ?
C8 C13 C15 114.8(3) . . ?
C14 C13 H13A 107.3 . . ?
C8 C13 H13A 107.3 . . ?
C15 C13 H13A 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C12 112.8(3) . . ?
C18 C16 C17 109.4(2) . . ?
C12 C16 C17 111.9(2) . . ?
C18 C16 H16A 107.5 . . ?
C12 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 120.1(4) . . ?
C1S C6S C7S 119.9(4) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.070

