# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2299767'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cu N2 O11 Tb'
_chemical_formula_weight         910.24

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6751(7)
_cell_length_b                   13.8406(9)
_cell_length_c                   13.9768(9)
_cell_angle_alpha                76.085(3)
_cell_angle_beta                 65.374(2)
_cell_angle_gamma                68.336(2)
_cell_volume                     1898.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    576
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.468
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34319
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7847
_reflns_number_gt                6414
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016'
_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)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7847
_refine_ls_number_parameters     487
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.076
_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 0.58474(6) 0.67555(6) 0.74257(4) 0.0143(6) Uani 0.637(19) 1 d . . P A 1
Tb1A Tb 0.5844(2) 0.67547(15) 0.74295(18) 0.070(3) Uani 0.363(19) 1 d . U P A 2
Cu1 Cu 0.84545(5) 0.73533(5) 0.53801(5) 0.03055(18) Uani 1 1 d . . . . .
O1 O 0.8127(3) 0.6130(3) 0.6339(3) 0.0301(7) Uani 1 1 d . . . . .
O2 O 0.7231(3) 0.5199(3) 0.8225(3) 0.0362(8) Uani 1 1 d . . . . .
O3 O 0.6531(3) 0.7758(3) 0.5832(3) 0.0320(8) Uani 1 1 d . . . . .
O4 O 0.4312(3) 0.7431(3) 0.6288(3) 0.0343(8) Uani 1 1 d . . . . .
O11 O 1.1016(4) 0.8258(3) 0.5086(3) 0.0472(10) Uani 1 1 d . . . . .
O5 O 0.8741(3) 0.7890(3) 0.6611(3) 0.0356(8) Uani 1 1 d . . . . .
O6 O 0.7018(3) 0.7490(3) 0.7907(3) 0.0357(8) Uani 1 1 d . . . . .
O7 O 0.6023(3) 0.5262(3) 0.6632(3) 0.0369(8) Uani 1 1 d . . . . .
O8 O 0.4421(3) 0.5683(3) 0.8151(3) 0.0362(8) Uani 1 1 d . . . . .
O9 O 0.4129(3) 0.8333(3) 0.7986(3) 0.0399(9) Uani 1 1 d . . . . .
O10 O 0.4502(3) 0.7154(3) 0.9264(3) 0.0365(8) Uani 1 1 d . . . . .
N1 N 1.0363(4) 0.6628(3) 0.4763(3) 0.0346(10) Uani 1 1 d . . . . .
N2 N 0.8496(4) 0.8647(3) 0.4386(3) 0.0348(10) Uani 1 1 d . . . . .
C1 C 0.9017(5) 0.5373(4) 0.6666(4) 0.0303(10) Uani 1 1 d . . . . .
C2 C 0.8570(5) 0.4813(4) 0.7651(4) 0.0338(11) Uani 1 1 d . . . . .
C3 C 0.9414(5) 0.3949(4) 0.8004(5) 0.0388(12) Uani 1 1 d . . . . .
H3 H 0.908151 0.358053 0.867484 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0767(5) 0.3609(4) 0.7377(5) 0.0434(13) Uani 1 1 d . . . . .
C5 C 1.1227(5) 0.4192(4) 0.6444(5) 0.0415(13) Uani 1 1 d . . . . .
H5 H 1.214442 0.398257 0.602891 0.050 Uiso 1 1 calc R U . . .
C6 C 1.0377(5) 0.5103(4) 0.6074(4) 0.0337(11) Uani 1 1 d . . . . .
C7 C 0.6776(5) 0.4868(5) 0.9343(4) 0.0457(14) Uani 1 1 d . . . . .
H7A H 0.660519 0.419870 0.946146 0.068 Uiso 1 1 calc R U . . .
H7B H 0.595964 0.539408 0.970791 0.068 Uiso 1 1 calc R U . . .
H7C H 0.745564 0.478525 0.962087 0.068 Uiso 1 1 calc R U . . .
C8 C 1.1650(6) 0.2622(5) 0.7769(6) 0.0598(17) Uani 1 1 d . . . . .
H8A H 1.257941 0.257432 0.734875 0.090 Uiso 1 1 calc R U . . .
H8B H 1.146933 0.201165 0.769580 0.090 Uiso 1 1 calc R U . . .
H8C H 1.147359 0.264289 0.851439 0.090 Uiso 1 1 calc R U . . .
C9 C 1.0967(5) 0.5729(4) 0.5142(4) 0.0371(12) Uani 1 1 d . . . . .
H9 H 1.189077 0.545559 0.476953 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1154(5) 0.7184(5) 0.3855(4) 0.0432(13) Uani 1 1 d . . . . .
H10A H 1.091778 0.724317 0.323546 0.052 Uiso 1 1 calc R U . . .
H10B H 1.210415 0.678527 0.367432 0.052 Uiso 1 1 calc R U . . .
C11 C 1.0910(5) 0.8282(5) 0.4105(4) 0.0427(13) Uani 1 1 d . . . . .
H11A H 1.164642 0.853454 0.354945 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9628(5) 0.9072(5) 0.4003(5) 0.0422(13) Uani 1 1 d . . . . .
H12A H 0.936863 0.966640 0.440498 0.051 Uiso 1 1 calc R U . . .
H12B H 0.980607 0.934776 0.324973 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7580(5) 0.9156(4) 0.4020(4) 0.0341(11) Uani 1 1 d . . . . .
H13 H 0.772257 0.973455 0.350891 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6348(5) 0.8945(4) 0.4301(4) 0.0311(11) Uani 1 1 d . . . . .
C15 C 0.5883(5) 0.8268(4) 0.5172(4) 0.0294(10) Uani 1 1 d . . . . .
C16 C 0.4680(5) 0.8106(4) 0.5388(4) 0.0299(10) Uani 1 1 d . . . . .
C17 C 0.3964(5) 0.8592(4) 0.4741(4) 0.0331(11) Uani 1 1 d . . . . .
H17 H 0.315973 0.845971 0.489244 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4415(5) 0.9284(4) 0.3854(4) 0.0332(11) Uani 1 1 d . . . . .
C19 C 0.5571(5) 0.9476(4) 0.3662(4) 0.0358(11) Uani 1 1 d . . . . .
H19 H 0.585634 0.997158 0.309092 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2973(5) 0.7434(5) 0.6689(5) 0.0515(16) Uani 1 1 d . . . . .
H20A H 0.238918 0.815686 0.671064 0.077 Uiso 1 1 calc R U . . .
H20B H 0.275881 0.706924 0.740509 0.077 Uiso 1 1 calc R U . . .
H20C H 0.285002 0.707821 0.622851 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3641(6) 0.9785(4) 0.3138(5) 0.0444(13) Uani 1 1 d . . . . .
H21A H 0.376340 0.926506 0.270717 0.067 Uiso 1 1 calc R U . . .
H21B H 0.395402 1.036146 0.267375 0.067 Uiso 1 1 calc R U . . .
H21C H 0.270001 1.005439 0.356523 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8083(5) 0.7710(4) 0.7573(4) 0.0310(11) Uani 1 1 d . . . . .
C23 C 0.8642(5) 0.7736(4) 0.8384(4) 0.0403(13) Uani 1 1 d . . . . .
C24 C 0.9768(9) 0.6715(6) 0.8356(8) 0.089(3) Uani 1 1 d . . . . .
H24A H 1.024404 0.673983 0.878055 0.133 Uiso 1 1 calc R U . . .
H24B H 1.037844 0.662233 0.762383 0.133 Uiso 1 1 calc R U . . .
H24C H 0.940262 0.612731 0.864760 0.133 Uiso 1 1 calc R U . . .
C25 C 0.9224(6) 0.8642(5) 0.8041(5) 0.0497(15) Uani 1 1 d . . . . .
H25A H 0.853637 0.929890 0.797841 0.075 Uiso 1 1 calc R U . . .
H25B H 0.995287 0.853619 0.735505 0.075 Uiso 1 1 calc R U . . .
H25C H 0.955498 0.867103 0.856904 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7579(8) 0.7840(7) 0.9474(5) 0.077(2) Uani 1 1 d . . . . .
H26A H 0.684934 0.847986 0.945731 0.116 Uiso 1 1 calc R U . . .
H26B H 0.794776 0.787195 0.997539 0.116 Uiso 1 1 calc R U . . .
H26C H 0.724875 0.723409 0.969607 0.116 Uiso 1 1 calc R U . . .
C27 C 0.5008(5) 0.5121(4) 0.7386(4) 0.0319(11) Uani 1 1 d . . . . .
C28 C 0.4460(5) 0.4265(4) 0.7412(4) 0.0403(12) Uani 1 1 d . . . . .
C29 C 0.4848(7) 0.3999(6) 0.6300(5) 0.0615(18) Uani 1 1 d . . . . .
H29A H 0.443337 0.460762 0.589565 0.092 Uiso 1 1 calc R U . . .
H29B H 0.454772 0.341057 0.634212 0.092 Uiso 1 1 calc R U . . .
H29C H 0.581187 0.380863 0.594607 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2952(6) 0.4632(6) 0.7932(6) 0.0636(19) Uani 1 1 d . . . . .
H30A H 0.269610 0.488047 0.861363 0.095 Uiso 1 1 calc R U . . .
H30B H 0.260954 0.404883 0.804452 0.095 Uiso 1 1 calc R U . . .
H30C H 0.258263 0.520210 0.747008 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5042(6) 0.3301(5) 0.8077(5) 0.0567(16) Uani 1 1 d . . . . .
H31A H 0.601021 0.309316 0.776068 0.085 Uiso 1 1 calc R U . . .
H31B H 0.473487 0.272483 0.809531 0.085 Uiso 1 1 calc R U . . .
H31C H 0.475200 0.347249 0.879939 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3891(5) 0.8047(4) 0.8951(4) 0.0378(12) Uani 1 1 d . . . . .
C33 C 0.2874(7) 0.8807(5) 0.9775(5) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.2147(9) 0.9797(6) 0.9279(7) 0.099(3) Uani 1 1 d . . . . .
H34A H 0.177649 0.962579 0.885176 0.148 Uiso 1 1 calc R U . . .
H34B H 0.276089 1.019395 0.882677 0.148 Uiso 1 1 calc R U . . .
H34C H 0.143041 1.021822 0.983559 0.148 Uiso 1 1 calc R U . . .
C35 C 0.2074(11) 0.8309(6) 1.0704(7) 0.137(5) Uani 1 1 d . . . . .
H35A H 0.152451 0.880705 1.123503 0.206 Uiso 1 1 calc R U . . .
H35B H 0.264837 0.770559 1.099373 0.206 Uiso 1 1 calc R U . . .
H35C H 0.150490 0.807447 1.051711 0.206 Uiso 1 1 calc R U . . .
C36 C 0.3755(11) 0.9183(9) 1.0138(9) 0.134(5) Uani 1 1 d . . . . .
H36A H 0.319752 0.953307 1.078367 0.201 Uiso 1 1 calc R U . . .
H36B H 0.415125 0.967188 0.957614 0.201 Uiso 1 1 calc R U . . .
H36C H 0.445687 0.857697 1.027682 0.201 Uiso 1 1 calc R U . . .
H11 H 1.039(6) 0.818(5) 0.560(5) 0.041(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.318(3) . ?
Tb1 O6 2.340(3) . ?
Tb1 O9 2.384(3) . ?
Tb1 O8 2.387(3) . ?
Tb1 O1 2.388(3) . ?
Tb1 O10 2.461(3) . ?
Tb1 O7 2.479(3) . ?
Tb1 O2 2.505(3) . ?
Tb1 O4 2.653(3) . ?
Tb1 C32 2.778(5) . ?
Tb1 C27 2.797(5) . ?
Tb1 Cu1 3.4049(8) . ?
Tb1A O3 2.323(4) . ?
Tb1A O6 2.341(4) . ?
Tb1A O9 2.382(4) . ?
Tb1A O8 2.383(4) . ?
Tb1A O1 2.392(4) . ?
Tb1A O10 2.456(4) . ?
Tb1A O7 2.480(4) . ?
Tb1A O2 2.504(4) . ?
Tb1A O4 2.654(4) . ?
Tb1A C32 2.775(5) . ?
Tb1A C27 2.795(5) . ?
Tb1A Cu1 3.410(2) . ?
Cu1 O1 1.942(3) . ?
Cu1 O3 1.953(3) . ?
Cu1 N1 1.970(4) . ?
Cu1 N2 1.987(4) . ?
Cu1 O5 2.214(3) . ?
O1 C1 1.322(6) . ?
O2 C2 1.384(6) . ?
O2 C7 1.442(6) . ?
O3 C15 1.340(6) . ?
O4 C16 1.385(6) . ?
O4 C20 1.423(6) . ?
O11 C11 1.419(7) . ?
O11 H11 0.81(6) . ?
O5 C22 1.257(6) . ?
O6 C22 1.259(6) . ?
O7 C27 1.259(6) . ?
O8 C27 1.270(6) . ?
O9 C32 1.251(6) . ?
O10 C32 1.256(6) . ?
N1 C9 1.293(7) . ?
N1 C10 1.461(7) . ?
N2 C13 1.276(6) . ?
N2 C12 1.488(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.407(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(8) . ?
C4 C8 1.517(8) . ?
C5 C6 1.426(7) . ?
C5 H5 0.9500 . ?
C6 C9 1.440(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.538(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(8) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.446(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(7) . ?
C14 C19 1.425(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.375(7) . ?
C17 C18 1.410(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 C21 1.502(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(7) . ?
C23 C26 1.510(8) . ?
C23 C25 1.527(8) . ?
C23 C24 1.529(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(7) . ?
C28 C29 1.524(8) . ?
C28 C30 1.529(8) . ?
C28 C31 1.538(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.537(8) . ?
C33 C35 1.438(10) . ?
C33 C34 1.501(10) . ?
C33 C36 1.595(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O3 Tb1 O6 83.25(12) . . ?
O3 Tb1 O9 84.64(12) . . ?
O6 Tb1 O9 81.95(12) . . ?
O3 Tb1 O8 135.14(12) . . ?
O6 Tb1 O8 141.27(12) . . ?
O9 Tb1 O8 94.92(12) . . ?
O3 Tb1 O1 64.37(12) . . ?
O6 Tb1 O1 72.64(11) . . ?
O9 Tb1 O1 141.49(12) . . ?
O8 Tb1 O1 122.98(12) . . ?
O3 Tb1 O10 134.23(12) . . ?
O6 Tb1 O10 74.15(12) . . ?
O9 Tb1 O10 53.54(12) . . ?
O8 Tb1 O10 73.23(12) . . ?
O1 Tb1 O10 138.64(11) . . ?
O3 Tb1 O7 95.60(12) . . ?
O6 Tb1 O7 144.35(12) . . ?
O9 Tb1 O7 133.58(12) . . ?
O8 Tb1 O7 53.64(11) . . ?
O1 Tb1 O7 74.83(11) . . ?
O10 Tb1 O7 125.62(12) . . ?
O3 Tb1 O2 128.27(11) . . ?
O6 Tb1 O2 77.16(12) . . ?
O9 Tb1 O2 137.44(12) . . ?
O8 Tb1 O2 79.76(12) . . ?
O1 Tb1 O2 64.16(11) . . ?
O10 Tb1 O2 85.00(11) . . ?
O7 Tb1 O2 75.86(12) . . ?
O3 Tb1 O4 62.18(11) . . ?
O6 Tb1 O4 135.34(12) . . ?
O9 Tb1 O4 68.27(12) . . ?
O8 Tb1 O4 76.00(11) . . ?
O1 Tb1 O4 111.42(11) . . ?
O10 Tb1 O4 109.45(11) . . ?
O7 Tb1 O4 71.05(11) . . ?
O2 Tb1 O4 146.37(11) . . ?
O3 Tb1 C32 109.49(14) . . ?
O6 Tb1 C32 76.12(14) . . ?
O9 Tb1 C32 26.67(14) . . ?
O8 Tb1 C32 83.99(14) . . ?
O1 Tb1 C32 148.65(14) . . ?
O10 Tb1 C32 26.88(13) . . ?
O7 Tb1 C32 135.94(13) . . ?
O2 Tb1 C32 111.33(14) . . ?
O4 Tb1 C32 89.04(14) . . ?
O3 Tb1 C27 116.41(13) . . ?
O6 Tb1 C27 153.77(14) . . ?
O9 Tb1 C27 115.39(14) . . ?
O8 Tb1 C27 26.91(12) . . ?
O1 Tb1 C27 99.30(13) . . ?
O10 Tb1 C27 99.68(13) . . ?
O7 Tb1 C27 26.75(12) . . ?
O2 Tb1 C27 76.92(13) . . ?
O4 Tb1 C27 70.88(12) . . ?
C32 Tb1 C27 110.05(15) . . ?
O3 Tb1 Cu1 33.58(8) . . ?
O6 Tb1 Cu1 65.56(8) . . ?
O9 Tb1 Cu1 109.12(9) . . ?
O8 Tb1 Cu1 147.83(8) . . ?
O1 Tb1 Cu1 33.72(8) . . ?
O10 Tb1 Cu1 138.45(8) . . ?
O7 Tb1 Cu1 94.24(8) . . ?
O2 Tb1 Cu1 95.31(8) . . ?
O4 Tb1 Cu1 93.00(7) . . ?
C32 Tb1 Cu1 126.58(11) . . ?
C27 Tb1 Cu1 120.94(10) . . ?
O3 Tb1A O6 83.13(13) . . ?
O3 Tb1A O9 84.58(14) . . ?
O6 Tb1A O9 81.97(14) . . ?
O3 Tb1A O8 135.08(15) . . ?
O6 Tb1A O8 141.47(16) . . ?
O9 Tb1A O8 95.06(14) . . ?
O3 Tb1A O1 64.24(13) . . ?
O6 Tb1A O1 72.55(13) . . ?
O9 Tb1A O1 141.33(15) . . ?
O8 Tb1A O1 122.97(14) . . ?
O3 Tb1A O10 134.23(14) . . ?
O6 Tb1A O10 74.22(13) . . ?
O9 Tb1A O10 53.62(13) . . ?
O8 Tb1A O10 73.38(13) . . ?
O1 Tb1A O10 138.67(15) . . ?
O3 Tb1A O7 95.46(14) . . ?
O6 Tb1A O7 144.23(15) . . ?
O9 Tb1A O7 133.64(15) . . ?
O8 Tb1A O7 53.67(12) . . ?
O1 Tb1A O7 74.74(12) . . ?
O10 Tb1A O7 125.80(14) . . ?
O3 Tb1A O2 128.09(14) . . ?
O6 Tb1A O2 77.16(14) . . ?
O9 Tb1A O2 137.62(15) . . ?
O8 Tb1A O2 79.86(13) . . ?
O1 Tb1A O2 64.12(12) . . ?
O10 Tb1A O2 85.12(13) . . ?
O7 Tb1A O2 75.87(13) . . ?
O3 Tb1A O4 62.11(12) . . ?
O6 Tb1A O4 135.23(14) . . ?
O9 Tb1A O4 68.28(13) . . ?
O8 Tb1A O4 76.04(13) . . ?
O1 Tb1A O4 111.25(14) . . ?
O10 Tb1A O4 109.56(13) . . ?
O7 Tb1A O4 71.03(13) . . ?
O2 Tb1A O4 146.38(14) . . ?
O3 Tb1A C32 109.47(16) . . ?
O6 Tb1A C32 76.18(15) . . ?
O9 Tb1A C32 26.71(14) . . ?
O8 Tb1A C32 84.14(15) . . ?
O1 Tb1A C32 148.60(16) . . ?
O10 Tb1A C32 26.92(14) . . ?
O7 Tb1A C32 136.10(16) . . ?
O2 Tb1A C32 111.48(16) . . ?
O4 Tb1A C32 89.10(15) . . ?
O3 Tb1A C27 116.31(15) . . ?
O6 Tb1A C27 153.86(16) . . ?
O9 Tb1A C27 115.52(16) . . ?
O8 Tb1A C27 26.92(13) . . ?
O1 Tb1A C27 99.24(14) . . ?
O10 Tb1A C27 99.84(15) . . ?
O7 Tb1A C27 26.77(12) . . ?
O2 Tb1A C27 76.97(14) . . ?
O4 Tb1A C27 70.90(14) . . ?
C32 Tb1A C27 110.21(17) . . ?
O3 Tb1A Cu1 33.52(8) . . ?
O6 Tb1A Cu1 65.46(10) . . ?
O9 Tb1A Cu1 109.01(11) . . ?
O8 Tb1A Cu1 147.73(11) . . ?
O1 Tb1A Cu1 33.65(9) . . ?
O10 Tb1A Cu1 138.41(11) . . ?
O7 Tb1A Cu1 94.11(10) . . ?
O2 Tb1A Cu1 95.21(10) . . ?
O4 Tb1A Cu1 92.86(9) . . ?
C32 Tb1A Cu1 126.51(13) . . ?
C27 Tb1A Cu1 120.82(12) . . ?
O1 Cu1 O3 80.14(14) . . ?
O1 Cu1 N1 92.23(16) . . ?
O3 Cu1 N1 163.73(15) . . ?
O1 Cu1 N2 170.38(15) . . ?
O3 Cu1 N2 90.88(16) . . ?
N1 Cu1 N2 95.58(18) . . ?
O1 Cu1 O5 89.21(13) . . ?
O3 Cu1 O5 102.97(13) . . ?
N1 Cu1 O5 91.18(14) . . ?
N2 Cu1 O5 96.23(15) . . ?
O1 Cu1 Tb1 43.06(9) . . ?
O3 Cu1 Tb1 41.02(10) . . ?
N1 Cu1 Tb1 134.96(13) . . ?
N2 Cu1 Tb1 129.46(12) . . ?
O5 Cu1 Tb1 84.40(9) . . ?
O1 Cu1 Tb1A 43.05(10) . . ?
O3 Cu1 Tb1A 41.03(10) . . ?
N1 Cu1 Tb1A 134.96(14) . . ?
N2 Cu1 Tb1A 129.46(13) . . ?
O5 Cu1 Tb1A 84.38(10) . . ?
C1 O1 Cu1 125.0(3) . . ?
C1 O1 Tb1 123.8(3) . . ?
Cu1 O1 Tb1 103.22(14) . . ?
C1 O1 Tb1A 123.7(3) . . ?
Cu1 O1 Tb1A 103.29(14) . . ?
C2 O2 C7 117.3(4) . . ?
C2 O2 Tb1A 119.1(3) . . ?
C7 O2 Tb1A 121.6(3) . . ?
C2 O2 Tb1 119.0(3) . . ?
C7 O2 Tb1 121.7(3) . . ?
C15 O3 Cu1 122.8(3) . . ?
C15 O3 Tb1 129.1(3) . . ?
Cu1 O3 Tb1 105.40(14) . . ?
C15 O3 Tb1A 129.1(3) . . ?
Cu1 O3 Tb1A 105.45(15) . . ?
C16 O4 C20 116.1(4) . . ?
C16 O4 Tb1 116.7(3) . . ?
C20 O4 Tb1 124.0(3) . . ?
C16 O4 Tb1A 116.8(3) . . ?
C20 O4 Tb1A 123.9(3) . . ?
C11 O11 H11 115(4) . . ?
C22 O5 Cu1 120.3(3) . . ?
C22 O6 Tb1 142.4(3) . . ?
C22 O6 Tb1A 142.5(3) . . ?
C27 O7 Tb1 90.8(3) . . ?
C27 O7 Tb1A 90.7(3) . . ?
C27 O8 Tb1A 94.9(3) . . ?
C27 O8 Tb1 94.8(3) . . ?
C32 O9 Tb1A 94.4(3) . . ?
C32 O9 Tb1 94.5(3) . . ?
C32 O10 Tb1A 90.8(3) . . ?
C32 O10 Tb1 90.8(3) . . ?
C9 N1 C10 118.2(4) . . ?
C9 N1 Cu1 124.6(4) . . ?
C10 N1 Cu1 117.0(4) . . ?
C13 N2 C12 115.6(4) . . ?
C13 N2 Cu1 123.0(3) . . ?
C12 N2 Cu1 121.4(3) . . ?
O1 C1 C2 118.0(4) . . ?
O1 C1 C6 123.3(5) . . ?
C2 C1 C6 118.7(5) . . ?
C3 C2 O2 123.7(5) . . ?
C3 C2 C1 121.6(5) . . ?
O2 C2 C1 114.6(4) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C8 123.0(5) . . ?
C3 C4 C8 118.8(6) . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.3(5) . . ?
C1 C6 C9 123.3(5) . . ?
C5 C6 C9 118.3(5) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 126.4(5) . . ?
N1 C9 H9 116.8 . . ?
C6 C9 H9 116.8 . . ?
N1 C10 C11 110.5(4) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O11 C11 C12 113.0(5) . . ?
O11 C11 C10 112.1(5) . . ?
C12 C11 C10 113.1(4) . . ?
O11 C11 H11A 106.0 . . ?
C12 C11 H11A 106.0 . . ?
C10 C11 H11A 106.0 . . ?
N2 C12 C11 114.7(5) . . ?
N2 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 126.8(5) . . ?
N2 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
C15 C14 C19 118.9(4) . . ?
C15 C14 C13 123.1(5) . . ?
C19 C14 C13 118.0(5) . . ?
O3 C15 C14 123.0(4) . . ?
O3 C15 C16 117.6(4) . . ?
C14 C15 C16 119.5(4) . . ?
C17 C16 O4 125.1(4) . . ?
C17 C16 C15 121.0(5) . . ?
O4 C16 C15 113.9(4) . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 C21 121.5(5) . . ?
C17 C18 C21 119.9(4) . . ?
C18 C19 C14 121.3(5) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 124.1(4) . . ?
O5 C22 C23 117.4(4) . . ?
O6 C22 C23 118.5(5) . . ?
C26 C23 C25 110.6(5) . . ?
C26 C23 C24 111.3(6) . . ?
C25 C23 C24 108.2(5) . . ?
C26 C23 C22 110.7(5) . . ?
C25 C23 C22 109.5(5) . . ?
C24 C23 C22 106.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 120.6(4) . . ?
O7 C27 C28 121.0(4) . . ?
O8 C27 C28 118.4(4) . . ?
O7 C27 Tb1A 62.5(3) . . ?
O8 C27 Tb1A 58.2(3) . . ?
C28 C27 Tb1A 176.2(4) . . ?
O7 C27 Tb1 62.4(2) . . ?
O8 C27 Tb1 58.3(2) . . ?
C28 C27 Tb1 176.3(3) . . ?
C29 C28 C27 111.1(5) . . ?
C29 C28 C30 109.2(5) . . ?
C27 C28 C30 109.5(4) . . ?
C29 C28 C31 110.2(5) . . ?
C27 C28 C31 106.9(5) . . ?
C30 C28 C31 109.9(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C32 O10 121.1(5) . . ?
O9 C32 C33 120.1(5) . . ?
O10 C32 C33 118.7(5) . . ?
O9 C32 Tb1A 58.9(3) . . ?
O10 C32 Tb1A 62.3(3) . . ?
C33 C32 Tb1A 176.1(4) . . ?
O9 C32 Tb1 58.8(2) . . ?
O10 C32 Tb1 62.3(3) . . ?
C33 C32 Tb1 176.0(4) . . ?
C35 C33 C34 116.3(7) . . ?
C35 C33 C32 113.1(6) . . ?
C34 C33 C32 111.9(5) . . ?
C35 C33 C36 106.8(8) . . ?
C34 C33 C36 103.2(8) . . ?
C32 C33 C36 104.1(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 152.4(3) . . . . ?
Tb1 O1 C1 C2 8.9(6) . . . . ?
Tb1A O1 C1 C2 8.9(6) . . . . ?
Cu1 O1 C1 C6 -27.9(6) . . . . ?
Tb1 O1 C1 C6 -171.4(3) . . . . ?
Tb1A O1 C1 C6 -171.4(3) . . . . ?
C7 O2 C2 C3 17.7(7) . . . . ?
Tb1A O2 C2 C3 -178.5(4) . . . . ?
Tb1 O2 C2 C3 -178.5(4) . . . . ?
C7 O2 C2 C1 -162.4(4) . . . . ?
Tb1A O2 C2 C1 1.5(5) . . . . ?
Tb1 O2 C2 C1 1.5(5) . . . . ?
O1 C1 C2 C3 173.6(4) . . . . ?
C6 C1 C2 C3 -6.1(7) . . . . ?
O1 C1 C2 O2 -6.4(6) . . . . ?
C6 C1 C2 O2 173.9(4) . . . . ?
O2 C2 C3 C4 -179.5(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 3.7(8) . . . . ?
C2 C3 C4 C8 -176.9(5) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C8 C4 C5 C6 178.3(5) . . . . ?
O1 C1 C6 C5 -172.4(4) . . . . ?
C2 C1 C6 C5 7.3(7) . . . . ?
O1 C1 C6 C9 11.2(7) . . . . ?
C2 C1 C6 C9 -169.1(4) . . . . ?
C4 C5 C6 C1 -3.2(8) . . . . ?
C4 C5 C6 C9 173.4(5) . . . . ?
C10 N1 C9 C6 175.1(4) . . . . ?
Cu1 N1 C9 C6 -0.6(7) . . . . ?
C1 C6 C9 N1 4.0(8) . . . . ?
C5 C6 C9 N1 -172.4(5) . . . . ?
C9 N1 C10 C11 -124.2(5) . . . . ?
Cu1 N1 C10 C11 51.9(5) . . . . ?
N1 C10 C11 O11 49.3(6) . . . . ?
N1 C10 C11 C12 -79.8(6) . . . . ?
C13 N2 C12 C11 -158.7(5) . . . . ?
Cu1 N2 C12 C11 20.1(6) . . . . ?
O11 C11 C12 N2 -90.1(6) . . . . ?
C10 C11 C12 N2 38.6(7) . . . . ?
C12 N2 C13 C14 -176.6(5) . . . . ?
Cu1 N2 C13 C14 4.6(7) . . . . ?
N2 C13 C14 C15 13.0(8) . . . . ?
N2 C13 C14 C19 -168.2(5) . . . . ?
Cu1 O3 C15 C14 -29.5(6) . . . . ?
Tb1 O3 C15 C14 172.0(3) . . . . ?
Tb1A O3 C15 C14 172.0(3) . . . . ?
Cu1 O3 C15 C16 151.0(3) . . . . ?
Tb1 O3 C15 C16 -7.5(6) . . . . ?
Tb1A O3 C15 C16 -7.5(6) . . . . ?
C19 C14 C15 O3 -178.2(4) . . . . ?
C13 C14 C15 O3 0.6(7) . . . . ?
C19 C14 C15 C16 1.3(7) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C20 O4 C16 C17 -14.8(7) . . . . ?
Tb1 O4 C16 C17 -175.4(4) . . . . ?
Tb1A O4 C16 C17 -175.3(4) . . . . ?
C20 O4 C16 C15 165.2(5) . . . . ?
Tb1 O4 C16 C15 4.6(5) . . . . ?
Tb1A O4 C16 C15 4.7(5) . . . . ?
O3 C15 C16 C17 -179.3(4) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
O3 C15 C16 O4 0.7(6) . . . . ?
C14 C15 C16 O4 -178.7(4) . . . . ?
O4 C16 C17 C18 178.6(4) . . . . ?
C15 C16 C17 C18 -1.4(7) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C16 C17 C18 C21 178.3(5) . . . . ?
C17 C18 C19 C14 3.7(7) . . . . ?
C21 C18 C19 C14 -175.7(5) . . . . ?
C15 C14 C19 C18 -3.8(7) . . . . ?
C13 C14 C19 C18 177.3(5) . . . . ?
Cu1 O5 C22 O6 -19.7(6) . . . . ?
Cu1 O5 C22 C23 158.6(3) . . . . ?
Tb1 O6 C22 O5 26.2(8) . . . . ?
Tb1A O6 C22 O5 26.3(8) . . . . ?
Tb1 O6 C22 C23 -152.1(4) . . . . ?
Tb1A O6 C22 C23 -152.1(4) . . . . ?
O5 C22 C23 C26 162.5(5) . . . . ?
O6 C22 C23 C26 -19.0(7) . . . . ?
O5 C22 C23 C25 40.4(6) . . . . ?
O6 C22 C23 C25 -141.2(5) . . . . ?
O5 C22 C23 C24 -76.3(7) . . . . ?
O6 C22 C23 C24 102.1(6) . . . . ?
Tb1 O7 C27 O8 -2.4(5) . . . . ?
Tb1A O7 C27 O8 -2.3(5) . . . . ?
Tb1 O7 C27 C28 178.4(4) . . . . ?
Tb1A O7 C27 C28 178.4(4) . . . . ?
Tb1A O8 C27 O7 2.4(5) . . . . ?
Tb1 O8 C27 O7 2.4(5) . . . . ?
Tb1A O8 C27 C28 -178.3(4) . . . . ?
Tb1 O8 C27 C28 -178.2(4) . . . . ?
O7 C27 C28 C29 -25.4(7) . . . . ?
O8 C27 C28 C29 155.3(5) . . . . ?
O7 C27 C28 C30 -146.0(5) . . . . ?
O8 C27 C28 C30 34.6(7) . . . . ?
O7 C27 C28 C31 95.0(6) . . . . ?
O8 C27 C28 C31 -84.3(6) . . . . ?
Tb1A O9 C32 O10 -2.1(5) . . . . ?
Tb1 O9 C32 O10 -2.1(5) . . . . ?
Tb1A O9 C32 C33 175.6(5) . . . . ?
Tb1 O9 C32 C33 175.5(5) . . . . ?
Tb1A O10 C32 O9 2.0(5) . . . . ?
Tb1 O10 C32 O9 2.0(5) . . . . ?
Tb1A O10 C32 C33 -175.7(5) . . . . ?
Tb1 O10 C32 C33 -175.6(5) . . . . ?
O9 C32 C33 C35 141.2(8) . . . . ?
O10 C32 C33 C35 -41.1(10) . . . . ?
O9 C32 C33 C34 7.6(10) . . . . ?
O10 C32 C33 C34 -174.7(6) . . . . ?
O9 C32 C33 C36 -103.3(7) . . . . ?
O10 C32 C33 C36 74.4(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11 O5 0.81(6) 1.97(6) 2.760(6) 166(6) . yes
C7 H7A O10 0.98 2.57 3.448(7) 148.9 2_667 yes
C7 H7B O10 0.98 2.51 3.309(6) 138.4 . yes
C9 H9 O7 0.95 2.44 3.346(6) 160.5 2_766 yes
C17 H17 O11 0.95 2.52 3.460(6) 172.8 1_455 yes
C20 H20B O8 0.98 2.55 3.222(7) 125.5 . yes

_refine_diff_density_max         1.921
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2299769'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cu Dy N2 O11'
_chemical_formula_weight         913.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   11.6733(8)
_cell_length_b                   13.8531(10)
_cell_length_c                   13.9469(10)
_cell_angle_alpha                76.134(2)
_cell_angle_beta                 65.370(2)
_cell_angle_gamma                68.404(2)
_cell_volume                     1896.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    580
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.576
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32693
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7783
_reflns_number_gt                6583
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016'
_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)+(0.0380P)²+1.0025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7783
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Dy1 Dy 0.58557(2) 0.67534(2) 0.74201(2) 0.01657(6) Uani 1 1 d . . . . .
Cu1 Cu 0.84514(4) 0.73574(3) 0.53740(3) 0.01942(10) Uani 1 1 d . . . . .
O1 O 0.6536(2) 0.7747(2) 0.58329(18) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.4312(2) 0.74290(19) 0.62879(19) 0.0219(6) Uani 1 1 d . . . . .
O3 O 0.8121(2) 0.61357(19) 0.63337(18) 0.0191(5) Uani 1 1 d . . . . .
O4 O 0.7223(2) 0.52106(19) 0.82234(19) 0.0231(6) Uani 1 1 d . . . . .
O5 O 0.8744(2) 0.7889(2) 0.6608(2) 0.0249(6) Uani 1 1 d . . . . .
O6 O 0.7012(2) 0.7489(2) 0.79066(19) 0.0239(6) Uani 1 1 d . . . . .
O7 O 0.6032(2) 0.5273(2) 0.6622(2) 0.0253(6) Uani 1 1 d . . . . .
O8 O 0.4435(2) 0.5689(2) 0.8140(2) 0.0242(6) Uani 1 1 d . . . . .
O9 O 0.4147(2) 0.8328(2) 0.7973(2) 0.0268(6) Uani 1 1 d . . . . .
O10 O 0.4516(2) 0.71442(19) 0.92556(19) 0.0247(6) Uani 1 1 d . . . . .
O11 O 1.1009(3) 0.8265(3) 0.5085(2) 0.0342(7) Uani 1 1 d . . . . .
H11A H 1.033(5) 0.820(4) 0.559(4) 0.041 Uiso 1 1 d . U . . .
N1 N 0.8497(3) 0.8643(3) 0.4385(2) 0.0237(7) Uani 1 1 d . . . . .
N2 N 1.0360(3) 0.6633(3) 0.4760(2) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.5894(3) 0.8257(3) 0.5173(3) 0.0189(8) Uani 1 1 d . . . . .
C2 C 0.4670(3) 0.8106(3) 0.5395(3) 0.0185(7) Uani 1 1 d . . . . .
C3 C 0.3958(4) 0.8587(3) 0.4741(3) 0.0217(8) Uani 1 1 d . . . . .
H3 H 0.315657 0.845183 0.488844 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4411(4) 0.9278(3) 0.3856(3) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.5566(4) 0.9473(3) 0.3665(3) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.585008 0.997055 0.309498 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6338(3) 0.8946(3) 0.4302(3) 0.0200(8) Uani 1 1 d . . . . .
C7 C 0.2957(4) 0.7443(4) 0.6696(4) 0.0419(12) Uani 1 1 d . . . . .
H7A H 0.237983 0.816625 0.673516 0.063 Uiso 1 1 calc R U . . .
H7B H 0.274640 0.706337 0.740649 0.063 Uiso 1 1 calc R U . . .
H7C H 0.281973 0.710738 0.622576 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3625(4) 0.9793(3) 0.3145(3) 0.0336(10) Uani 1 1 d . . . . .
H8A H 0.396936 1.034634 0.265894 0.050 Uiso 1 1 calc R U . . .
H8B H 0.269368 1.009410 0.357864 0.050 Uiso 1 1 calc R U . . .
H8C H 0.370036 0.927263 0.273657 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7570(4) 0.9153(3) 0.4026(3) 0.0234(8) Uani 1 1 d . . . . .
H9 H 0.770788 0.973515 0.352027 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9624(4) 0.9075(3) 0.3994(3) 0.0310(10) Uani 1 1 d . . . . .
H10A H 0.936672 0.966954 0.439475 0.037 Uiso 1 1 calc R U . . .
H10B H 0.979906 0.934728 0.323878 0.037 Uiso 1 1 calc R U . . .
C11 C 1.0900(4) 0.8284(4) 0.4096(3) 0.0317(10) Uani 1 1 d . . . . .
H11 H 1.153(4) 0.860(3) 0.357(3) 0.019(10) Uiso 1 1 d . . . . .
C12 C 1.1155(4) 0.7195(3) 0.3850(3) 0.0323(10) Uani 1 1 d . . . . .
H12A H 1.093077 0.724702 0.322510 0.039 Uiso 1 1 calc R U . . .
H12B H 1.210562 0.680169 0.367650 0.039 Uiso 1 1 calc R U . . .
C13 C 1.0963(4) 0.5740(3) 0.5131(3) 0.0254(9) Uani 1 1 d . . . . .
H13 H 1.188373 0.546584 0.474877 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0378(3) 0.5110(3) 0.6077(3) 0.0225(8) Uani 1 1 d . . . . .
C15 C 0.9012(3) 0.5379(3) 0.6659(3) 0.0196(8) Uani 1 1 d . . . . .
C16 C 0.8573(3) 0.4811(3) 0.7650(3) 0.0205(8) Uani 1 1 d . . . . .
C17 C 0.9410(4) 0.3956(3) 0.8002(3) 0.0282(9) Uani 1 1 d . . . . .
H17 H 0.907813 0.358636 0.867335 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0759(4) 0.3623(3) 0.7375(3) 0.0327(10) Uani 1 1 d . . . . .
C19 C 1.1225(4) 0.4208(3) 0.6434(3) 0.0291(9) Uani 1 1 d . . . . .
H19 H 1.214125 0.399762 0.601279 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6769(4) 0.4886(3) 0.9345(3) 0.0332(10) Uani 1 1 d . . . . .
H20A H 0.672045 0.417297 0.946183 0.050 Uiso 1 1 calc R U . . .
H20B H 0.588971 0.535773 0.969478 0.050 Uiso 1 1 calc R U . . .
H20C H 0.738728 0.490498 0.964090 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1650(5) 0.2641(4) 0.7769(4) 0.0476(13) Uani 1 1 d . . . . .
H21A H 1.257152 0.254852 0.729095 0.071 Uiso 1 1 calc R U . . .
H21B H 1.139504 0.203547 0.778484 0.071 Uiso 1 1 calc R U . . .
H21C H 1.155656 0.270427 0.848440 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8084(4) 0.7707(3) 0.7573(3) 0.0214(8) Uani 1 1 d . . . . .
C23 C 0.8632(4) 0.7734(3) 0.8388(3) 0.0292(9) Uani 1 1 d . . . . .
C24 C 0.9214(4) 0.8634(4) 0.8051(3) 0.0386(11) Uani 1 1 d . . . . .
H24A H 0.991171 0.855051 0.734583 0.058 Uiso 1 1 calc R U . . .
H24B H 0.958882 0.863729 0.856110 0.058 Uiso 1 1 calc R U . . .
H24C H 0.851750 0.929530 0.802718 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7543(6) 0.7858(5) 0.9483(4) 0.0663(18) Uani 1 1 d . . . . .
H25A H 0.681079 0.848791 0.944781 0.099 Uiso 1 1 calc R U . . .
H25B H 0.789573 0.791746 0.998530 0.099 Uiso 1 1 calc R U . . .
H25C H 0.722264 0.724706 0.971994 0.099 Uiso 1 1 calc R U . . .
C26 C 0.9749(6) 0.6710(4) 0.8371(5) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.937627 0.612633 0.865847 0.113 Uiso 1 1 calc R U . . .
H26B H 1.021589 0.673224 0.880472 0.113 Uiso 1 1 calc R U . . .
H26C H 1.036872 0.661425 0.764011 0.113 Uiso 1 1 calc R U . . .
C27 C 0.5020(3) 0.5131(3) 0.7377(3) 0.0211(8) Uani 1 1 d . . . . .
C28 C 0.4471(4) 0.4276(3) 0.7402(3) 0.0303(9) Uani 1 1 d . . . . .
C29 C 0.2942(5) 0.4638(4) 0.7934(4) 0.0544(14) Uani 1 1 d . . . . .
H29A H 0.256653 0.519925 0.747028 0.082 Uiso 1 1 calc R U . . .
H29B H 0.268609 0.489379 0.861389 0.082 Uiso 1 1 calc R U . . .
H29C H 0.260715 0.404892 0.805545 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4860(5) 0.4009(4) 0.6289(4) 0.0529(13) Uani 1 1 d . . . . .
H30A H 0.447112 0.462235 0.587578 0.079 Uiso 1 1 calc R U . . .
H30B H 0.453469 0.343539 0.633054 0.079 Uiso 1 1 calc R U . . .
H30C H 0.582603 0.379628 0.594399 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5032(5) 0.3321(4) 0.8073(4) 0.0501(13) Uani 1 1 d . . . . .
H31A H 0.470524 0.275271 0.810400 0.075 Uiso 1 1 calc R U . . .
H31B H 0.475159 0.350097 0.879247 0.075 Uiso 1 1 calc R U . . .
H31C H 0.600059 0.309872 0.775458 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3897(4) 0.8038(3) 0.8950(3) 0.0254(9) Uani 1 1 d . . . . .
C33 C 0.2873(5) 0.8791(4) 0.9760(4) 0.0498(14) Uani 1 1 d . . . . .
C34 C 0.2099(8) 0.8305(5) 1.0690(5) 0.140(5) Uani 1 1 d . . . . .
H34A H 0.159878 0.879305 1.123422 0.211 Uiso 1 1 calc R U . . .
H34B H 0.267983 0.768263 1.095182 0.211 Uiso 1 1 calc R U . . .
H34C H 0.148383 0.810160 1.052845 0.211 Uiso 1 1 calc R U . . .
C35 C 0.3745(8) 0.9154(7) 1.0157(7) 0.124(3) Uani 1 1 d . . . . .
H35A H 0.315956 0.964271 1.069281 0.186 Uiso 1 1 calc R U . . .
H35B H 0.432188 0.949884 0.955356 0.186 Uiso 1 1 calc R U . . .
H35C H 0.428721 0.854319 1.046536 0.186 Uiso 1 1 calc R U . . .
C36 C 0.2172(7) 0.9784(4) 0.9283(5) 0.085(2) Uani 1 1 d . . . . .
H36A H 0.175105 0.963650 0.887899 0.128 Uiso 1 1 calc R U . . .
H36B H 0.280538 1.015627 0.880888 0.128 Uiso 1 1 calc R U . . .
H36C H 0.149407 1.021683 0.984623 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.303(2) . ?
Dy1 O6 2.330(2) . ?
Dy1 O8 2.373(2) . ?
Dy1 O3 2.375(2) . ?
Dy1 O9 2.378(2) . ?
Dy1 O10 2.449(2) . ?
Dy1 O7 2.466(2) . ?
Dy1 O4 2.490(2) . ?
Dy1 O2 2.653(2) . ?
Dy1 C32 2.776(4) . ?
Dy1 C27 2.781(4) . ?
Dy1 Cu1 3.3970(5) . ?
Cu1 O3 1.941(2) . ?
Cu1 O1 1.945(2) . ?
Cu1 N2 1.970(3) . ?
Cu1 N1 1.977(3) . ?
Cu1 O5 2.215(3) . ?
O1 C1 1.335(4) . ?
O2 C2 1.378(4) . ?
O2 C7 1.435(4) . ?
O3 C15 1.322(4) . ?
O4 C16 1.396(4) . ?
O4 C20 1.441(4) . ?
O5 C22 1.258(4) . ?
O6 C22 1.264(4) . ?
O7 C27 1.255(4) . ?
O8 C27 1.264(4) . ?
O9 C32 1.263(4) . ?
O10 C32 1.258(4) . ?
O11 C11 1.431(5) . ?
O11 H11A 0.83(4) . ?
N1 C9 1.280(5) . ?
N1 C10 1.487(5) . ?
N2 C13 1.284(5) . ?
N2 C12 1.468(5) . ?
C1 C6 1.392(5) . ?
C1 C2 1.415(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.408(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 C8 1.507(5) . ?
C5 C6 1.417(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.445(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.530(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(6) . ?
C11 H11 0.95(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.451(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(5) . ?
C14 C19 1.410(5) . ?
C15 C16 1.406(5) . ?
C16 C17 1.367(5) . ?
C17 C18 1.403(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 C21 1.520(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.532(5) . ?
C23 C24 1.522(6) . ?
C23 C25 1.524(6) . ?
C23 C26 1.531(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(5) . ?
C28 C30 1.522(6) . ?
C28 C31 1.528(6) . ?
C28 C29 1.550(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.522(6) . ?
C33 C34 1.416(7) . ?
C33 C36 1.480(7) . ?
C33 C35 1.605(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O6 83.41(9) . . ?
O1 Dy1 O8 134.99(9) . . ?
O6 Dy1 O8 141.23(9) . . ?
O1 Dy1 O3 64.21(8) . . ?
O6 Dy1 O3 72.93(8) . . ?
O8 Dy1 O3 123.07(8) . . ?
O1 Dy1 O9 84.45(9) . . ?
O6 Dy1 O9 81.65(9) . . ?
O8 Dy1 O9 95.08(9) . . ?
O3 Dy1 O9 141.18(9) . . ?
O1 Dy1 O10 134.48(9) . . ?
O6 Dy1 O10 74.02(8) . . ?
O8 Dy1 O10 73.12(8) . . ?
O3 Dy1 O10 138.74(8) . . ?
O9 Dy1 O10 53.90(9) . . ?
O1 Dy1 O7 95.33(9) . . ?
O6 Dy1 O7 144.58(9) . . ?
O8 Dy1 O7 53.77(8) . . ?
O3 Dy1 O7 74.74(8) . . ?
O9 Dy1 O7 133.61(9) . . ?
O10 Dy1 O7 125.63(8) . . ?
O1 Dy1 O4 128.47(8) . . ?
O6 Dy1 O4 77.24(9) . . ?
O8 Dy1 O4 79.75(9) . . ?
O3 Dy1 O4 64.53(8) . . ?
O9 Dy1 O4 137.39(8) . . ?
O10 Dy1 O4 84.64(8) . . ?
O7 Dy1 O4 76.11(9) . . ?
O1 Dy1 O2 62.34(8) . . ?
O6 Dy1 O2 135.29(8) . . ?
O8 Dy1 O2 75.77(8) . . ?
O3 Dy1 O2 111.55(8) . . ?
O9 Dy1 O2 68.01(9) . . ?
O10 Dy1 O2 109.23(8) . . ?
O7 Dy1 O2 71.05(8) . . ?
O4 Dy1 O2 146.50(8) . . ?
O1 Dy1 C32 109.70(10) . . ?
O6 Dy1 C32 76.01(10) . . ?
O8 Dy1 C32 83.81(10) . . ?
O3 Dy1 C32 148.82(10) . . ?
O9 Dy1 C32 26.98(10) . . ?
O10 Dy1 C32 26.93(10) . . ?
O7 Dy1 C32 135.87(10) . . ?
O4 Dy1 C32 111.03(10) . . ?
O2 Dy1 C32 88.79(10) . . ?
O1 Dy1 C27 116.24(10) . . ?
O6 Dy1 C27 153.93(10) . . ?
O8 Dy1 C27 26.95(9) . . ?
O3 Dy1 C27 99.30(9) . . ?
O9 Dy1 C27 115.53(10) . . ?
O10 Dy1 C27 99.60(10) . . ?
O7 Dy1 C27 26.84(9) . . ?
O4 Dy1 C27 77.00(9) . . ?
O2 Dy1 C27 70.78(9) . . ?
C32 Dy1 C27 109.91(11) . . ?
O1 Dy1 Cu1 33.42(6) . . ?
O6 Dy1 Cu1 65.76(6) . . ?
O8 Dy1 Cu1 147.89(6) . . ?
O3 Dy1 Cu1 33.78(6) . . ?
O9 Dy1 Cu1 108.71(6) . . ?
O10 Dy1 Cu1 138.53(6) . . ?
O7 Dy1 Cu1 94.18(6) . . ?
O4 Dy1 Cu1 95.69(6) . . ?
O2 Dy1 Cu1 93.11(5) . . ?
C32 Dy1 Cu1 126.62(8) . . ?
C27 Dy1 Cu1 120.97(8) . . ?
O3 Cu1 O1 79.55(10) . . ?
O3 Cu1 N2 92.17(12) . . ?
O1 Cu1 N2 163.52(12) . . ?
O3 Cu1 N1 170.46(11) . . ?
O1 Cu1 N1 91.53(12) . . ?
N2 Cu1 N1 95.61(13) . . ?
O3 Cu1 O5 89.18(10) . . ?
O1 Cu1 O5 103.16(10) . . ?
N2 Cu1 O5 90.83(11) . . ?
N1 Cu1 O5 96.20(11) . . ?
O3 Cu1 Dy1 42.85(7) . . ?
O1 Cu1 Dy1 40.70(7) . . ?
N2 Cu1 Dy1 134.67(10) . . ?
N1 Cu1 Dy1 129.71(9) . . ?
O5 Cu1 Dy1 84.47(7) . . ?
C1 O1 Cu1 122.2(2) . . ?
C1 O1 Dy1 129.4(2) . . ?
Cu1 O1 Dy1 105.88(10) . . ?
C2 O2 C7 115.5(3) . . ?
C2 O2 Dy1 116.66(19) . . ?
C7 O2 Dy1 124.3(2) . . ?
C15 O3 Cu1 124.9(2) . . ?
C15 O3 Dy1 123.7(2) . . ?
Cu1 O3 Dy1 103.37(10) . . ?
C16 O4 C20 116.8(3) . . ?
C16 O4 Dy1 119.3(2) . . ?
C20 O4 Dy1 121.8(2) . . ?
C22 O5 Cu1 120.1(2) . . ?
C22 O6 Dy1 142.2(2) . . ?
C27 O7 Dy1 90.7(2) . . ?
C27 O8 Dy1 94.8(2) . . ?
C32 O9 Dy1 94.4(2) . . ?
C32 O10 Dy1 91.2(2) . . ?
C11 O11 H11A 111(3) . . ?
C9 N1 C10 115.4(3) . . ?
C9 N1 Cu1 122.5(3) . . ?
C10 N1 Cu1 122.1(2) . . ?
C13 N2 C12 118.0(3) . . ?
C13 N2 Cu1 125.0(3) . . ?
C12 N2 Cu1 116.8(3) . . ?
O1 C1 C6 124.0(3) . . ?
O1 C1 C2 117.5(3) . . ?
C6 C1 C2 118.4(3) . . ?
O2 C2 C3 125.3(3) . . ?
O2 C2 C1 113.5(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C8 121.4(3) . . ?
C3 C4 C8 119.7(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C9 121.9(3) . . ?
C5 C6 C9 118.3(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.6(3) . . ?
N1 C9 H9 116.2 . . ?
C6 C9 H9 116.2 . . ?
N1 C10 C11 114.1(3) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O11 C11 C12 111.9(4) . . ?
O11 C11 C10 112.9(3) . . ?
C12 C11 C10 113.9(3) . . ?
O11 C11 H11 106(2) . . ?
C12 C11 H11 111(2) . . ?
C10 C11 H11 100(2) . . ?
N2 C12 C11 110.7(3) . . ?
N2 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 126.4(3) . . ?
N2 C13 H13 116.8 . . ?
C14 C13 H13 116.8 . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C13 122.5(3) . . ?
C19 C14 C13 118.4(3) . . ?
O3 C15 C14 123.9(3) . . ?
O3 C15 C16 118.5(3) . . ?
C14 C15 C16 117.6(3) . . ?
C17 C16 O4 124.3(3) . . ?
C17 C16 C15 122.2(3) . . ?
O4 C16 C15 113.5(3) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 C21 122.7(4) . . ?
C17 C18 C21 118.7(4) . . ?
C18 C19 C14 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 124.1(3) . . ?
O5 C22 C23 117.6(3) . . ?
O6 C22 C23 118.2(3) . . ?
C24 C23 C25 109.9(4) . . ?
C24 C23 C26 108.5(4) . . ?
C25 C23 C26 111.8(4) . . ?
C24 C23 C22 109.6(3) . . ?
C25 C23 C22 110.5(3) . . ?
C26 C23 C22 106.4(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 120.7(3) . . ?
O7 C27 C28 121.0(3) . . ?
O8 C27 C28 118.3(3) . . ?
O7 C27 Dy1 62.47(19) . . ?
O8 C27 Dy1 58.26(18) . . ?
C28 C27 Dy1 176.2(3) . . ?
C30 C28 C31 110.5(4) . . ?
C30 C28 C27 111.2(3) . . ?
C31 C28 C27 107.1(3) . . ?
C30 C28 C29 109.3(4) . . ?
C31 C28 C29 108.8(4) . . ?
C27 C28 C29 109.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 O9 120.5(3) . . ?
O10 C32 C33 119.9(4) . . ?
O9 C32 C33 119.6(3) . . ?
O10 C32 Dy1 61.88(19) . . ?
O9 C32 Dy1 58.66(19) . . ?
C33 C32 Dy1 176.4(3) . . ?
C34 C33 C36 117.3(5) . . ?
C34 C33 C32 113.6(4) . . ?
C36 C33 C32 113.4(4) . . ?
C34 C33 C35 104.0(6) . . ?
C36 C33 C35 102.5(6) . . ?
C32 C33 C35 103.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2299768'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cu Gd N2 O11'
_chemical_formula_weight         908.57

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'
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'
Cu Cu 0.3201 1.2651 '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      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                   11.6842(6)
_cell_length_b                   13.9182(8)
_cell_length_c                   13.9359(8)
_cell_angle_alpha                75.986(2)
_cell_angle_beta                 65.330(2)
_cell_angle_gamma                68.306(2)
_cell_volume                     1903.19(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.346
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101308
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10311
_reflns_number_gt                9264
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016'
_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)+(0.0229P)²+1.9608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10311
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.004
_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 0.58342(2) 0.67602(2) 0.74276(2) 0.01532(3) Uani 1 1 d . . . . .
Cu1 Cu 0.84484(2) 0.73702(2) 0.53698(2) 0.01827(6) Uani 1 1 d . . . . .
O1 O 0.65351(14) 0.77702(12) 0.58184(12) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.43148(15) 0.74419(12) 0.62738(13) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.81253(14) 0.61454(12) 0.63243(12) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.72375(15) 0.52072(12) 0.82162(12) 0.0227(3) Uani 1 1 d . . . . .
O5 O 0.87399(16) 0.78942(13) 0.66086(12) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.70191(15) 0.74907(13) 0.79201(13) 0.0240(3) Uani 1 1 d . . . . .
O7 O 0.60140(15) 0.52643(13) 0.66252(13) 0.0249(3) Uani 1 1 d . . . . .
O8 O 0.44173(16) 0.56735(13) 0.81548(13) 0.0241(3) Uani 1 1 d . . . . .
O9 O 0.40949(17) 0.83459(13) 0.79930(13) 0.0275(4) Uani 1 1 d . . . . .
O10 O 0.44767(16) 0.71568(12) 0.92802(12) 0.0248(3) Uani 1 1 d . . . . .
O11 O 1.10079(19) 0.82620(17) 0.50841(15) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.84932(19) 0.86606(16) 0.43763(15) 0.0229(4) Uani 1 1 d . . . . .
N2 N 1.03546(18) 0.66507(16) 0.47481(15) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.5890(2) 0.82761(16) 0.51643(16) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.4675(2) 0.81201(16) 0.53771(17) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.3961(2) 0.86043(17) 0.47252(18) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.315730 0.847335 0.487465 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4415(2) 0.92918(17) 0.38394(18) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.5571(2) 0.94836(17) 0.36482(18) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.585981 0.997447 0.307307 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6334(2) 0.89659(17) 0.42893(17) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.2974(2) 0.7436(2) 0.6674(2) 0.0405(7) Uani 1 1 d . . . . .
H7A H 0.238063 0.815018 0.675033 0.061 Uiso 1 1 calc R U . . .
H7B H 0.278112 0.702285 0.736796 0.061 Uiso 1 1 calc R U . . .
H7C H 0.284131 0.713060 0.617944 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3638(3) 0.9803(2) 0.3119(2) 0.0332(6) Uani 1 1 d . . . . .
H8A H 0.398232 1.035538 0.263391 0.050 Uiso 1 1 calc R U . . .
H8B H 0.270467 1.010068 0.354741 0.050 Uiso 1 1 calc R U . . .
H8C H 0.372345 0.928352 0.270759 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7564(2) 0.91768(18) 0.40132(18) 0.0230(4) Uani 1 1 d . . . . .
H9 H 0.770052 0.975941 0.350930 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9619(2) 0.9084(2) 0.3997(2) 0.0296(5) Uani 1 1 d . . . . .
H10A H 0.935804 0.967201 0.440283 0.035 Uiso 1 1 calc R U . . .
H10B H 0.979626 0.936157 0.324145 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0898(2) 0.8297(2) 0.40973(19) 0.0295(5) Uani 1 1 d . . . . .
C12 C 1.1147(2) 0.7213(2) 0.38414(19) 0.0301(5) Uani 1 1 d . . . . .
H12A H 1.091640 0.727552 0.321660 0.036 Uiso 1 1 calc R U . . .
H12B H 1.209670 0.681844 0.366266 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0966(2) 0.57591(19) 0.51144(18) 0.0246(5) Uani 1 1 d . . . . .
H13 H 1.188880 0.549318 0.473424 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0383(2) 0.51197(18) 0.60530(18) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.9016(2) 0.53908(17) 0.66435(17) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.8575(2) 0.48157(17) 0.76386(18) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.9423(2) 0.39549(18) 0.7980(2) 0.0267(5) Uani 1 1 d . . . . .
H17 H 0.909351 0.358008 0.864894 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0772(2) 0.3623(2) 0.7351(2) 0.0301(5) Uani 1 1 d . . . . .
C19 C 1.1235(2) 0.4215(2) 0.6410(2) 0.0285(5) Uani 1 1 d . . . . .
H19 H 1.215138 0.400913 0.598898 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6788(3) 0.4870(2) 0.93429(19) 0.0332(6) Uani 1 1 d . . . . .
H20A H 0.670304 0.417332 0.945588 0.050 Uiso 1 1 calc R U . . .
H20B H 0.592745 0.535612 0.970298 0.050 Uiso 1 1 calc R U . . .
H20C H 0.742968 0.485416 0.963229 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1653(3) 0.2638(2) 0.7735(3) 0.0420(7) Uani 1 1 d . . . . .
H21A H 1.257282 0.253636 0.724857 0.063 Uiso 1 1 calc R U . . .
H21B H 1.138012 0.204366 0.775881 0.063 Uiso 1 1 calc R U . . .
H21C H 1.157756 0.269589 0.844779 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8088(2) 0.77044(17) 0.75747(18) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.8658(3) 0.7722(2) 0.8382(2) 0.0283(5) Uani 1 1 d . . . . .
C24 C 0.9791(4) 0.6699(3) 0.8337(4) 0.0709(13) Uani 1 1 d . . . . .
H24A H 1.028349 0.671716 0.875094 0.106 Uiso 1 1 calc R U . . .
H24B H 1.038659 0.661219 0.759698 0.106 Uiso 1 1 calc R U . . .
H24C H 0.942584 0.611456 0.863263 0.106 Uiso 1 1 calc R U . . .
C25 C 0.9246(3) 0.8616(2) 0.8041(2) 0.0373(6) Uani 1 1 d . . . . .
H25A H 0.855365 0.927506 0.800810 0.056 Uiso 1 1 calc R U . . .
H25B H 0.994974 0.852563 0.733950 0.056 Uiso 1 1 calc R U . . .
H25C H 0.961186 0.862107 0.855644 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7591(4) 0.7837(4) 0.9482(2) 0.0627(11) Uani 1 1 d . . . . .
H26A H 0.795787 0.788844 0.997779 0.094 Uiso 1 1 calc R U . . .
H26B H 0.726952 0.722935 0.972102 0.094 Uiso 1 1 calc R U . . .
H26C H 0.685598 0.846678 0.945770 0.094 Uiso 1 1 calc R U . . .
C27 C 0.5004(2) 0.51150(17) 0.73846(18) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.4464(2) 0.4263(2) 0.7408(2) 0.0292(5) Uani 1 1 d . . . . .
C29 C 0.5029(3) 0.3312(2) 0.8081(3) 0.0452(7) Uani 1 1 d . . . . .
H29A H 0.469965 0.274642 0.811677 0.068 Uiso 1 1 calc R U . . .
H29B H 0.475307 0.349200 0.879933 0.068 Uiso 1 1 calc R U . . .
H29C H 0.599652 0.308938 0.775860 0.068 Uiso 1 1 calc R U . . .
C30 C 0.2944(3) 0.4627(3) 0.7936(3) 0.0492(8) Uani 1 1 d . . . . .
H30A H 0.256999 0.517317 0.746003 0.074 Uiso 1 1 calc R U . . .
H30B H 0.268691 0.490042 0.860547 0.074 Uiso 1 1 calc R U . . .
H30C H 0.260801 0.403750 0.807673 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4861(3) 0.3994(3) 0.6297(2) 0.0465(7) Uani 1 1 d . . . . .
H31A H 0.445346 0.459814 0.588527 0.070 Uiso 1 1 calc R U . . .
H31B H 0.456068 0.340912 0.633996 0.070 Uiso 1 1 calc R U . . .
H31C H 0.582540 0.380246 0.594779 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3869(2) 0.80514(18) 0.89710(18) 0.0239(5) Uani 1 1 d . . . . .
C33 C 0.2878(3) 0.8822(2) 0.9786(2) 0.0432(7) Uani 1 1 d . . . . .
C34 C 0.2105(4) 0.9790(3) 0.9300(3) 0.0675(12) Uani 1 1 d . . . . .
H34A H 0.166944 0.960023 0.893850 0.101 Uiso 1 1 calc R U . . .
H34B H 0.270533 1.017271 0.878587 0.101 Uiso 1 1 calc R U . . .
H34C H 0.143562 1.022972 0.985859 0.101 Uiso 1 1 calc R U . . .
C35 C 0.3752(5) 0.9153(4) 1.0165(4) 0.0886(16) Uani 1 1 d . . . . .
H35A H 0.318133 0.965246 1.068999 0.133 Uiso 1 1 calc R U . . .
H35B H 0.434840 0.947448 0.955538 0.133 Uiso 1 1 calc R U . . .
H35C H 0.427271 0.853808 1.048670 0.133 Uiso 1 1 calc R U . . .
C36 C 0.2034(5) 0.8312(3) 1.0716(3) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.148802 0.879473 1.126043 0.147 Uiso 1 1 calc R U . . .
H36B H 0.258989 0.769236 1.100284 0.147 Uiso 1 1 calc R U . . .
H36C H 0.146065 0.810748 1.050546 0.147 Uiso 1 1 calc R U . . .
H11 H 1.160(2) 0.8574(19) 0.357(2) 0.018(6) Uiso 1 1 d . . . . .
H11A H 1.037(4) 0.813(3) 0.559(3) 0.051(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.3382(15) . ?
Gd1 O6 2.3650(16) . ?
Gd1 O8 2.4008(16) . ?
Gd1 O3 2.4021(15) . ?
Gd1 O9 2.4106(16) . ?
Gd1 O10 2.4720(16) . ?
Gd1 O7 2.4974(16) . ?
Gd1 O4 2.5104(15) . ?
Gd1 O2 2.6525(15) . ?
Gd1 C32 2.798(2) . ?
Gd1 C27 2.819(2) . ?
Gd1 Cu1 3.4206(3) . ?
Cu1 O3 1.9433(15) . ?
Cu1 O1 1.9443(15) . ?
Cu1 N2 1.9684(19) . ?
Cu1 N1 1.987(2) . ?
Cu1 O5 2.2163(16) . ?
O1 C1 1.329(2) . ?
O2 C2 1.383(3) . ?
O2 C7 1.429(3) . ?
O3 C15 1.318(3) . ?
O4 C16 1.386(3) . ?
O4 C20 1.448(3) . ?
O5 C22 1.258(3) . ?
O6 C22 1.258(3) . ?
O7 C27 1.260(3) . ?
O8 C27 1.274(3) . ?
O9 C32 1.267(3) . ?
O10 C32 1.258(3) . ?
O11 C11 1.421(3) . ?
O11 H11A 0.83(4) . ?
N1 C9 1.287(3) . ?
N1 C10 1.482(3) . ?
N2 C13 1.286(3) . ?
N2 C12 1.465(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C8 1.508(3) . ?
C5 C6 1.411(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.447(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.531(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(4) . ?
C11 H11 0.98(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.452(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.404(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 C21 1.513(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(3) . ?
C23 C26 1.518(4) . ?
C23 C25 1.522(4) . ?
C23 C24 1.538(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(3) . ?
C28 C31 1.519(4) . ?
C28 C29 1.529(4) . ?
C28 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.534(3) . ?
C33 C36 1.471(5) . ?
C33 C34 1.503(4) . ?
C33 C35 1.565(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O6 83.03(5) . . ?
O1 Gd1 O8 135.60(5) . . ?
O6 Gd1 O8 141.14(6) . . ?
O1 Gd1 O3 63.80(5) . . ?
O6 Gd1 O3 72.52(5) . . ?
O8 Gd1 O3 122.76(5) . . ?
O1 Gd1 O9 84.66(6) . . ?
O6 Gd1 O9 82.23(6) . . ?
O8 Gd1 O9 95.36(6) . . ?
O3 Gd1 O9 141.21(6) . . ?
O1 Gd1 O10 134.12(5) . . ?
O6 Gd1 O10 74.23(5) . . ?
O8 Gd1 O10 73.44(5) . . ?
O3 Gd1 O10 138.95(5) . . ?
O9 Gd1 O10 53.55(5) . . ?
O1 Gd1 O7 95.87(5) . . ?
O6 Gd1 O7 144.15(5) . . ?
O8 Gd1 O7 53.28(5) . . ?
O3 Gd1 O7 74.94(5) . . ?
O9 Gd1 O7 133.51(6) . . ?
O10 Gd1 O7 125.56(5) . . ?
O1 Gd1 O4 127.51(5) . . ?
O6 Gd1 O4 76.83(6) . . ?
O8 Gd1 O4 79.72(5) . . ?
O3 Gd1 O4 63.99(5) . . ?
O9 Gd1 O4 137.94(5) . . ?
O10 Gd1 O4 85.56(5) . . ?
O7 Gd1 O4 75.70(5) . . ?
O1 Gd1 O2 62.12(5) . . ?
O6 Gd1 O2 135.24(5) . . ?
O8 Gd1 O2 76.67(5) . . ?
O3 Gd1 O2 110.86(5) . . ?
O9 Gd1 O2 68.19(6) . . ?
O10 Gd1 O2 109.61(5) . . ?
O7 Gd1 O2 71.24(5) . . ?
O4 Gd1 O2 146.55(5) . . ?
O1 Gd1 C32 109.52(6) . . ?
O6 Gd1 C32 76.05(6) . . ?
O8 Gd1 C32 84.51(6) . . ?
O3 Gd1 C32 148.42(6) . . ?
O9 Gd1 C32 26.86(6) . . ?
O10 Gd1 C32 26.71(6) . . ?
O7 Gd1 C32 136.08(6) . . ?
O4 Gd1 C32 111.64(6) . . ?
O2 Gd1 C32 89.38(6) . . ?
O1 Gd1 C27 116.74(6) . . ?
O6 Gd1 C27 153.33(6) . . ?
O8 Gd1 C27 26.74(6) . . ?
O3 Gd1 C27 99.22(6) . . ?
O9 Gd1 C27 115.61(6) . . ?
O10 Gd1 C27 99.75(6) . . ?
O7 Gd1 C27 26.55(6) . . ?
O4 Gd1 C27 76.80(6) . . ?
O2 Gd1 C27 71.42(6) . . ?
C32 Gd1 C27 110.40(7) . . ?
O1 Gd1 Cu1 33.18(4) . . ?
O6 Gd1 Cu1 65.47(4) . . ?
O8 Gd1 Cu1 147.71(4) . . ?
O3 Gd1 Cu1 33.56(4) . . ?
O9 Gd1 Cu1 108.91(4) . . ?
O10 Gd1 Cu1 138.34(4) . . ?
O7 Gd1 Cu1 94.47(4) . . ?
O4 Gd1 Cu1 94.94(4) . . ?
O2 Gd1 Cu1 92.57(3) . . ?
C32 Gd1 Cu1 126.28(5) . . ?
C27 Gd1 Cu1 120.98(5) . . ?
O3 Cu1 O1 80.26(6) . . ?
O3 Cu1 N2 92.12(7) . . ?
O1 Cu1 N2 163.59(7) . . ?
O3 Cu1 N1 170.52(7) . . ?
O1 Cu1 N1 90.97(7) . . ?
N2 Cu1 N1 95.43(8) . . ?
O3 Cu1 O5 89.37(6) . . ?
O1 Cu1 O5 103.25(6) . . ?
N2 Cu1 O5 91.09(7) . . ?
N1 Cu1 O5 96.19(7) . . ?
O3 Cu1 Gd1 43.10(4) . . ?
O1 Cu1 Gd1 41.17(4) . . ?
N2 Cu1 Gd1 134.90(6) . . ?
N1 Cu1 Gd1 129.67(6) . . ?
O5 Cu1 Gd1 84.56(4) . . ?
C1 O1 Cu1 123.03(13) . . ?
C1 O1 Gd1 128.63(13) . . ?
Cu1 O1 Gd1 105.65(6) . . ?
C2 O2 C7 116.02(17) . . ?
C2 O2 Gd1 117.16(12) . . ?
C7 O2 Gd1 123.65(14) . . ?
C15 O3 Cu1 124.92(13) . . ?
C15 O3 Gd1 123.79(13) . . ?
Cu1 O3 Gd1 103.34(6) . . ?
C16 O4 C20 116.95(18) . . ?
C16 O4 Gd1 119.61(13) . . ?
C20 O4 Gd1 121.51(13) . . ?
C22 O5 Cu1 120.22(14) . . ?
C22 O6 Gd1 141.63(14) . . ?
C27 O7 Gd1 91.10(13) . . ?
C27 O8 Gd1 95.26(13) . . ?
C32 O9 Gd1 93.86(13) . . ?
C32 O10 Gd1 91.23(13) . . ?
C11 O11 H11A 112(2) . . ?
C9 N1 C10 115.7(2) . . ?
C9 N1 Cu1 122.72(16) . . ?
C10 N1 Cu1 121.62(16) . . ?
C13 N2 C12 117.7(2) . . ?
C13 N2 Cu1 125.20(16) . . ?
C12 N2 Cu1 116.96(16) . . ?
O1 C1 C6 123.71(19) . . ?
O1 C1 C2 118.07(19) . . ?
C6 C1 C2 118.21(19) . . ?
C3 C2 O2 125.19(19) . . ?
C3 C2 C1 121.4(2) . . ?
O2 C2 C1 113.41(18) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C8 121.3(2) . . ?
C3 C4 C8 119.9(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C9 122.0(2) . . ?
C5 C6 C9 118.2(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.1(2) . . ?
N1 C9 H9 116.5 . . ?
C6 C9 H9 116.5 . . ?
N1 C10 C11 114.7(2) . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O11 C11 C12 111.8(2) . . ?
O11 C11 C10 113.2(2) . . ?
C12 C11 C10 113.2(2) . . ?
O11 C11 H11 105.1(15) . . ?
C12 C11 H11 108.3(15) . . ?
C10 C11 H11 104.4(15) . . ?
N2 C12 C11 110.66(19) . . ?
N2 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 126.3(2) . . ?
N2 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C13 122.4(2) . . ?
C19 C14 C13 118.4(2) . . ?
O3 C15 C14 124.0(2) . . ?
O3 C15 C16 118.21(19) . . ?
C14 C15 C16 117.8(2) . . ?
C17 C16 O4 124.4(2) . . ?
C17 C16 C15 121.7(2) . . ?
O4 C16 C15 113.89(19) . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C21 123.0(2) . . ?
C17 C18 C21 118.7(3) . . ?
C18 C19 C14 121.9(2) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 124.7(2) . . ?
O5 C22 C23 117.2(2) . . ?
O6 C22 C23 118.2(2) . . ?
C26 C23 C25 110.0(2) . . ?
C26 C23 C22 110.6(2) . . ?
C25 C23 C22 109.8(2) . . ?
C26 C23 C24 112.5(3) . . ?
C25 C23 C24 107.9(3) . . ?
C22 C23 C24 106.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 120.3(2) . . ?
O7 C27 C28 121.1(2) . . ?
O8 C27 C28 118.6(2) . . ?
O7 C27 Gd1 62.35(12) . . ?
O8 C27 Gd1 58.00(11) . . ?
C28 C27 Gd1 176.23(16) . . ?
C31 C28 C27 111.3(2) . . ?
C31 C28 C29 110.2(2) . . ?
C27 C28 C29 107.1(2) . . ?
C31 C28 C30 109.6(2) . . ?
C27 C28 C30 109.4(2) . . ?
C29 C28 C30 109.2(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 O9 121.3(2) . . ?
O10 C32 C33 119.7(2) . . ?
O9 C32 C33 119.0(2) . . ?
O10 C32 Gd1 62.05(11) . . ?
O9 C32 Gd1 59.29(11) . . ?
C33 C32 Gd1 174.64(19) . . ?
C36 C33 C34 113.1(3) . . ?
C36 C33 C32 111.1(3) . . ?
C34 C33 C32 112.5(2) . . ?
C36 C33 C35 107.6(4) . . ?
C34 C33 C35 107.2(3) . . ?
C32 C33 C35 104.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O11 0.95 2.52 3.470(3) 173.5 1_455 yes
C7 H7B O8 0.98 2.55 3.242(3) 128.0 . yes
C13 H13 O7 0.95 2.43 3.342(3) 161.9 2_766 yes
C20 H20A O10 0.98 2.59 3.453(3) 146.8 2_667 yes
C20 H20B O10 0.98 2.55 3.337(3) 137.8 . yes
C3 H3 O11 0.95 2.52 3.470(3) 173.5 1_455 yes
C7 H7B O8 0.98 2.55 3.242(3) 128.0 . yes
C13 H13 O7 0.95 2.43 3.342(3) 161.9 2_766 yes
C20 H20A O10 0.98 2.59 3.453(3) 146.8 2_667 yes
C20 H20B O10 0.98 2.55 3.337(3) 137.8 . yes
O11 H11A O5 0.83(4) 1.93(4) 2.752(2) 170(3) . yes

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_f_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2299770'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cu Er N2 O11'
_chemical_formula_weight         918.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   11.6842(12)
_cell_length_b                   13.6822(14)
_cell_length_c                   14.1186(13)
_cell_angle_alpha                86.239(3)
_cell_angle_beta                 65.790(3)
_cell_angle_gamma                68.523(3)
_cell_volume                     1906.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.22

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.804
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126257
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10258
_reflns_number_gt                10001
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016'
_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)+(0.0166P)²+1.2871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10258
_refine_ls_number_parameters     501
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0381
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.004
_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 0.67029(2) 0.32612(2) 0.74197(2) 0.01392(2) Uani 1 1 d . . . . .
Cu1 Cu 0.61171(2) 0.26972(2) 0.54084(2) 0.01672(3) Uani 1 1 d . . . . .
O1 O 0.75937(10) 0.22948(8) 0.58445(8) 0.01914(19) Uani 1 1 d . . . . .
O2 O 0.93683(10) 0.25943(8) 0.63148(8) 0.0211(2) Uani 1 1 d . . . . .
O3 O 0.55032(10) 0.39102(8) 0.63748(8) 0.01735(18) Uani 1 1 d . . . . .
O4 O 0.45603(10) 0.47970(8) 0.82523(8) 0.02026(19) Uani 1 1 d . . . . .
O5 O 0.46435(11) 0.21162(9) 0.66048(8) 0.0222(2) Uani 1 1 d . . . . .
O6 O 0.50973(11) 0.25113(9) 0.78852(8) 0.0217(2) Uani 1 1 d . . . . .
O7 O 0.73129(11) 0.47475(8) 0.66480(8) 0.0221(2) Uani 1 1 d . . . . .
O8 O 0.74235(11) 0.42989(8) 0.81393(8) 0.02063(19) Uani 1 1 d . . . . .
O9 O 0.62265(11) 0.28576(8) 0.92173(8) 0.02048(19) Uani 1 1 d . . . . .
O10 O 0.78692(11) 0.16770(8) 0.79350(8) 0.0247(2) Uani 1 1 d . . . . .
O11 O 0.38594(13) 0.17796(11) 0.51075(10) 0.0333(3) Uani 1 1 d . . . . .
H11A H 0.405(3) 0.190(2) 0.562(2) 0.054(7) Uiso 1 1 d . . . . .
N1 N 0.70528(13) 0.14142(10) 0.44044(9) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.47948(13) 0.34480(10) 0.48268(9) 0.0209(2) Uani 1 1 d . . . . .
C1 C 0.88802(13) 0.17813(11) 0.52051(10) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.98866(13) 0.19201(10) 0.54295(11) 0.0174(2) Uani 1 1 d . . . . .
C3 C 1.12443(14) 0.14228(11) 0.47897(12) 0.0202(3) Uani 1 1 d . . . . .
H3 H 1.190279 0.154381 0.494422 0.024 Uiso 1 1 calc R U . . .
C4 C 1.16575(14) 0.07376(11) 0.39098(11) 0.0215(3) Uani 1 1 d . . . . .
C5 C 1.06887(15) 0.05627(11) 0.37054(11) 0.0209(3) Uani 1 1 d . . . . .
H5 H 1.096175 0.007442 0.313399 0.025 Uiso 1 1 calc R U . . .
C6 C 0.92931(14) 0.10974(11) 0.43317(10) 0.0185(2) Uani 1 1 d . . . . .
C7 C 1.03101(17) 0.25623(16) 0.67298(16) 0.0376(4) Uani 1 1 d . . . . .
H7A H 1.078429 0.183060 0.681992 0.056 Uiso 1 1 calc R U . . .
H7B H 0.982386 0.298780 0.740672 0.056 Uiso 1 1 calc R U . . .
H7C H 1.096743 0.284677 0.624725 0.056 Uiso 1 1 calc R U . . .
C8 C 1.31418(16) 0.02106(14) 0.32068(14) 0.0314(3) Uani 1 1 d . . . . .
H8A H 1.327223 -0.036675 0.275050 0.047 Uiso 1 1 calc R U . . .
H8B H 1.365095 -0.007166 0.363319 0.047 Uiso 1 1 calc R U . . .
H8C H 1.346576 0.072809 0.278047 0.047 Uiso 1 1 calc R U . . .
C9 C 0.83377(15) 0.08950(12) 0.40469(11) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.869842 0.031462 0.353994 0.025 Uiso 1 1 calc R U . . .
C10 C 0.63088(17) 0.09973(14) 0.40097(13) 0.0287(3) Uani 1 1 d . . . . .
H10A H 0.619199 0.037691 0.437964 0.034 Uiso 1 1 calc R U . . .
H10B H 0.686708 0.075093 0.325955 0.034 Uiso 1 1 calc R U . . .
C11 C 0.49183(16) 0.17881(14) 0.41379(12) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.4704(19) 0.1499(15) 0.3585(15) 0.022(4) Uiso 1 1 d . . . . .
C12 C 0.48897(17) 0.29036(14) 0.39177(12) 0.0274(3) Uani 1 1 d . . . . .
H12A H 0.572193 0.286710 0.330230 0.033 Uiso 1 1 calc R U . . .
H12B H 0.410406 0.330579 0.375784 0.033 Uiso 1 1 calc R U . . .
C13 C 0.38187(15) 0.43431(12) 0.52094(11) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.325965 0.462467 0.484624 0.026 Uiso 1 1 calc R U . . .
C14 C 0.34908(14) 0.49645(11) 0.61457(11) 0.0199(3) Uani 1 1 d . . . . .
C15 C 0.42939(13) 0.46706(10) 0.67118(11) 0.0172(2) Uani 1 1 d . . . . .
C16 C 0.37755(14) 0.52187(11) 0.77032(11) 0.0186(2) Uani 1 1 d . . . . .
C17 C 0.25822(15) 0.60873(11) 0.80679(12) 0.0226(3) Uani 1 1 d . . . . .
H17 H 0.225833 0.644543 0.873486 0.027 Uiso 1 1 calc R U . . .
C18 C 0.18397(15) 0.64469(12) 0.74551(13) 0.0247(3) Uani 1 1 d . . . . .
C19 C 0.22854(15) 0.58760(12) 0.65207(13) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.177142 0.609892 0.611687 0.029 Uiso 1 1 calc R U . . .
C20 C 0.39083(17) 0.50976(13) 0.93666(12) 0.0291(3) Uani 1 1 d . . . . .
H20A H 0.384325 0.581390 0.950117 0.044 Uiso 1 1 calc R U . . .
H20B H 0.444136 0.460467 0.970249 0.044 Uiso 1 1 calc R U . . .
H20C H 0.299919 0.507768 0.965013 0.044 Uiso 1 1 calc R U . . .
C21 C 0.05780(17) 0.74380(13) 0.78581(15) 0.0327(4) Uani 1 1 d . . . . .
H21A H 0.012888 0.755689 0.738431 0.049 Uiso 1 1 calc R U . . .
H21B H 0.082430 0.804177 0.789592 0.049 Uiso 1 1 calc R U . . .
H21C H -0.003693 0.735800 0.855513 0.049 Uiso 1 1 calc R U . . .
C22 C 0.43664(14) 0.22868(11) 0.75553(11) 0.0180(2) Uani 1 1 d . . . . .
C23 C 0.30230(16) 0.22429(13) 0.83602(12) 0.0268(3) Uani 1 1 d . . . . .
C24 C 0.1903(2) 0.32557(18) 0.8310(2) 0.0593(7) Uani 1 1 d . . . . .
H24A H 0.101593 0.322661 0.875032 0.089 Uiso 1 1 calc R U . . .
H24B H 0.200142 0.331374 0.758711 0.089 Uiso 1 1 calc R U . . .
H24C H 0.197825 0.387106 0.856009 0.089 Uiso 1 1 calc R U . . .
C25 C 0.28170(19) 0.12951(16) 0.80360(14) 0.0350(4) Uani 1 1 d . . . . .
H25A H 0.354814 0.064263 0.802617 0.053 Uiso 1 1 calc R U . . .
H25B H 0.282436 0.135905 0.733825 0.053 Uiso 1 1 calc R U . . .
H25C H 0.194662 0.127712 0.853603 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3007(3) 0.2168(3) 0.94408(15) 0.0605(7) Uani 1 1 d . . . . .
H26A H 0.374910 0.152830 0.943771 0.091 Uiso 1 1 calc R U . . .
H26B H 0.214302 0.213971 0.994195 0.091 Uiso 1 1 calc R U . . .
H26C H 0.311777 0.278886 0.964170 0.091 Uiso 1 1 calc R U . . .
C27 C 0.75955(13) 0.48784(11) 0.73909(11) 0.0177(2) Uani 1 1 d . . . . .
C28 C 0.81126(15) 0.57483(12) 0.74245(12) 0.0220(3) Uani 1 1 d . . . . .
C29 C 0.68655(19) 0.67198(13) 0.80610(14) 0.0327(3) Uani 1 1 d . . . . .
H29A H 0.714954 0.730094 0.810159 0.049 Uiso 1 1 calc R U . . .
H29B H 0.641008 0.654454 0.876661 0.049 Uiso 1 1 calc R U . . .
H29C H 0.624162 0.693352 0.772072 0.049 Uiso 1 1 calc R U . . .
C30 C 0.90654(19) 0.54014(15) 0.79781(16) 0.0343(4) Uani 1 1 d . . . . .
H30A H 0.989358 0.481571 0.754932 0.051 Uiso 1 1 calc R U . . .
H30B H 0.861719 0.517160 0.865657 0.051 Uiso 1 1 calc R U . . .
H30C H 0.929420 0.599545 0.808200 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8843(2) 0.60113(16) 0.63239(14) 0.0349(4) Uani 1 1 d . . . . .
H31A H 0.964331 0.538991 0.592859 0.052 Uiso 1 1 calc R U . . .
H31B H 0.912225 0.659508 0.636593 0.052 Uiso 1 1 calc R U . . .
H31C H 0.823316 0.621738 0.597170 0.052 Uiso 1 1 calc R U . . .
C32 C 0.71633(15) 0.19648(11) 0.89019(11) 0.0218(3) Uani 1 1 d . . . . .
C33 C 0.7443(3) 0.12018(17) 0.96843(16) 0.0641(8) Uani 1 1 d D . . . .
C34 C 0.8439(4) 0.01770(19) 0.9253(2) 0.0902(13) Uani 1 1 d . . . . .
H34A H 0.929153 0.023885 0.877140 0.135 Uiso 1 1 calc R U . . .
H34B H 0.813298 -0.017418 0.887425 0.135 Uiso 1 1 calc R U . . .
H34C H 0.857753 -0.023897 0.981561 0.135 Uiso 1 1 calc R U . . .
C35 C 0.7312(7) 0.1683(5) 1.0612(5) 0.0484(15) Uani 0.5 1 d . . P A 1
H35A H 0.735101 0.116388 1.112157 0.073 Uiso 0.5 1 calc R U P A 1
H35B H 0.644389 0.227960 1.090831 0.073 Uiso 0.5 1 calc R U P A 1
H35C H 0.805115 0.193569 1.044185 0.073 Uiso 0.5 1 calc R U P A 1
C35A C 0.6671(7) 0.1624(6) 1.0764(5) 0.0529(17) Uani 0.5 1 d . . P A 2
H35D H 0.574259 0.165980 1.099154 0.079 Uiso 0.5 1 calc R U P A 2
H35E H 0.666109 0.233391 1.084276 0.079 Uiso 0.5 1 calc R U P A 2
H35F H 0.708540 0.116554 1.119194 0.079 Uiso 0.5 1 calc R U P A 2
C36 C 0.6050(5) 0.0830(3) 1.0102(4) 0.0640(11) Uani 0.65 1 d D . P A 1
H36A H 0.612229 0.040956 0.953002 0.096 Uiso 0.65 1 calc R U P A 1
H36B H 0.521927 0.146258 1.031796 0.096 Uiso 0.65 1 calc R U P A 1
H36C H 0.602360 0.040906 1.069457 0.096 Uiso 0.65 1 calc R U P A 1
C36A C 0.8903(6) 0.1495(8) 0.9596(5) 0.080(3) Uani 0.35 1 d D . P A 2
H36D H 0.909798 0.126208 1.020388 0.120 Uiso 0.35 1 calc R U P A 2
H36E H 0.869219 0.225614 0.958093 0.120 Uiso 0.35 1 calc R U P A 2
H36F H 0.969427 0.112090 0.895721 0.120 Uiso 0.35 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
Er1 O1 2.2929(10) . ?
Er1 O6 2.3051(10) . ?
Er1 O8 2.3502(10) . ?
Er1 O10 2.3511(11) . ?
Er1 O3 2.3542(9) . ?
Er1 O9 2.4369(10) . ?
Er1 O7 2.4423(11) . ?
Er1 O4 2.4745(10) . ?
Er1 O2 2.6621(10) . ?
Er1 C32 2.7481(14) . ?
Er1 C27 2.7621(14) . ?
Er1 Cu1 3.3758(3) . ?
Cu1 O3 1.9373(10) . ?
Cu1 O1 1.9468(10) . ?
Cu1 N2 1.9709(12) . ?
Cu1 N1 1.9840(13) . ?
Cu1 O5 2.2114(10) . ?
O1 C1 1.3286(16) . ?
O2 C2 1.3788(16) . ?
O2 C7 1.4306(18) . ?
O3 C15 1.3200(16) . ?
O4 C16 1.3826(16) . ?
O4 C20 1.4481(18) . ?
O5 C22 1.2608(17) . ?
O6 C22 1.2561(17) . ?
O7 C27 1.2623(17) . ?
O8 C27 1.2720(17) . ?
O9 C32 1.2573(17) . ?
O10 C32 1.2681(18) . ?
O11 C11 1.4227(19) . ?
O11 H11A 0.88(3) . ?
N1 C9 1.2876(19) . ?
N1 C10 1.4812(18) . ?
N2 C13 1.285(2) . ?
N2 C12 1.4707(19) . ?
C1 C6 1.4006(18) . ?
C1 C2 1.4129(18) . ?
C2 C3 1.3822(19) . ?
C3 C4 1.409(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 C8 1.510(2) . ?
C5 C6 1.4159(19) . ?
C5 H5 0.9500 . ?
C6 C9 1.4469(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.530(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(2) . ?
C11 H11 1.049(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.453(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.4064(18) . ?
C14 C19 1.417(2) . ?
C15 C16 1.4135(19) . ?
C16 C17 1.3783(19) . ?
C17 C18 1.411(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(2) . ?
C18 C21 1.512(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5349(19) . ?
C23 C26 1.515(3) . ?
C23 C25 1.532(2) . ?
C23 C24 1.541(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5301(19) . ?
C28 C31 1.529(2) . ?
C28 C30 1.534(2) . ?
C28 C29 1.537(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.521(2) . ?
C33 C34 1.424(3) . ?
C33 C35 1.431(6) . ?
C33 C35A 1.441(7) . ?
C33 C36 1.743(5) . ?
C33 C36A 1.845(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O6 84.09(4) . . ?
O1 Er1 O8 134.19(4) . . ?
O6 Er1 O8 141.20(4) . . ?
O1 Er1 O10 84.66(4) . . ?
O6 Er1 O10 81.65(4) . . ?
O8 Er1 O10 94.24(4) . . ?
O1 Er1 O3 64.64(3) . . ?
O6 Er1 O3 73.29(4) . . ?
O8 Er1 O3 123.38(4) . . ?
O10 Er1 O3 141.69(4) . . ?
O1 Er1 O9 135.47(4) . . ?
O6 Er1 O9 73.77(4) . . ?
O8 Er1 O9 72.63(3) . . ?
O10 Er1 O9 54.64(3) . . ?
O3 Er1 O9 138.14(3) . . ?
O1 Er1 O7 94.21(4) . . ?
O6 Er1 O7 145.02(4) . . ?
O8 Er1 O7 54.50(3) . . ?
O10 Er1 O7 133.11(4) . . ?
O3 Er1 O7 74.49(3) . . ?
O9 Er1 O7 125.72(3) . . ?
O1 Er1 O4 129.50(3) . . ?
O6 Er1 O4 77.42(4) . . ?
O8 Er1 O4 79.81(4) . . ?
O10 Er1 O4 136.68(4) . . ?
O3 Er1 O4 65.10(3) . . ?
O9 Er1 O4 83.07(3) . . ?
O7 Er1 O4 76.98(4) . . ?
O1 Er1 O2 62.44(3) . . ?
O6 Er1 O2 135.40(4) . . ?
O8 Er1 O2 74.88(3) . . ?
O10 Er1 O2 67.49(4) . . ?
O3 Er1 O2 112.35(3) . . ?
O9 Er1 O2 109.17(3) . . ?
O7 Er1 O2 70.65(4) . . ?
O4 Er1 O2 146.58(3) . . ?
O1 Er1 C32 110.49(4) . . ?
O6 Er1 C32 76.12(4) . . ?
O8 Er1 C32 82.74(4) . . ?
O10 Er1 C32 27.41(4) . . ?
O3 Er1 C32 149.35(4) . . ?
O9 Er1 C32 27.23(4) . . ?
O7 Er1 C32 135.52(4) . . ?
O4 Er1 C32 109.88(4) . . ?
O2 Er1 C32 88.34(4) . . ?
O1 Er1 C27 115.23(4) . . ?
O6 Er1 C27 154.67(4) . . ?
O8 Er1 C27 27.32(4) . . ?
O10 Er1 C27 114.84(4) . . ?
O3 Er1 C27 99.36(4) . . ?
O9 Er1 C27 99.43(4) . . ?
O7 Er1 C27 27.19(4) . . ?
O4 Er1 C27 77.54(4) . . ?
O2 Er1 C27 69.92(4) . . ?
C32 Er1 C27 109.20(4) . . ?
O1 Er1 Cu1 33.81(2) . . ?
O6 Er1 Cu1 66.08(3) . . ?
O8 Er1 Cu1 148.05(2) . . ?
O10 Er1 Cu1 109.07(3) . . ?
O3 Er1 Cu1 33.95(2) . . ?
O9 Er1 Cu1 138.85(3) . . ?
O7 Er1 Cu1 93.63(2) . . ?
O4 Er1 Cu1 96.40(2) . . ?
O2 Er1 Cu1 93.76(2) . . ?
C32 Er1 Cu1 127.43(3) . . ?
C27 Er1 Cu1 120.75(3) . . ?
O3 Cu1 O1 79.55(4) . . ?
O3 Cu1 N2 92.05(5) . . ?
O1 Cu1 N2 163.37(5) . . ?
O3 Cu1 N1 170.33(5) . . ?
O1 Cu1 N1 91.42(5) . . ?
N2 Cu1 N1 95.80(5) . . ?
O3 Cu1 O5 89.53(4) . . ?
O1 Cu1 O5 103.17(4) . . ?
N2 Cu1 O5 90.99(5) . . ?
N1 Cu1 O5 95.96(5) . . ?
O3 Cu1 Er1 42.74(3) . . ?
O1 Cu1 Er1 40.94(3) . . ?
N2 Cu1 Er1 134.41(4) . . ?
N1 Cu1 Er1 129.79(4) . . ?
O5 Cu1 Er1 84.42(3) . . ?
C1 O1 Cu1 123.37(8) . . ?
C1 O1 Er1 129.32(8) . . ?
Cu1 O1 Er1 105.25(4) . . ?
C2 O2 C7 115.76(11) . . ?
C2 O2 Er1 116.00(8) . . ?
C7 O2 Er1 124.36(10) . . ?
C15 O3 Cu1 125.14(8) . . ?
C15 O3 Er1 123.55(8) . . ?
Cu1 O3 Er1 103.31(4) . . ?
C16 O4 C20 116.51(11) . . ?
C16 O4 Er1 118.91(8) . . ?
C20 O4 Er1 122.47(8) . . ?
C22 O5 Cu1 119.43(9) . . ?
C22 O6 Er1 142.25(9) . . ?
C27 O7 Er1 90.66(8) . . ?
C27 O8 Er1 94.68(8) . . ?
C32 O9 Er1 90.30(8) . . ?
C32 O10 Er1 94.00(8) . . ?
C11 O11 H11A 109.2(17) . . ?
C9 N1 C10 115.60(13) . . ?
C9 N1 Cu1 122.70(10) . . ?
C10 N1 Cu1 121.69(10) . . ?
C13 N2 C12 117.61(12) . . ?
C13 N2 Cu1 125.40(10) . . ?
C12 N2 Cu1 116.87(10) . . ?
O1 C1 C6 123.62(12) . . ?
O1 C1 C2 118.11(12) . . ?
C6 C1 C2 118.27(12) . . ?
O2 C2 C3 125.39(12) . . ?
O2 C2 C1 113.37(11) . . ?
C3 C2 C1 121.23(13) . . ?
C2 C3 C4 120.39(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.95(13) . . ?
C5 C4 C8 121.05(14) . . ?
C3 C4 C8 119.99(14) . . ?
C4 C5 C6 121.19(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.87(13) . . ?
C1 C6 C9 122.27(12) . . ?
C5 C6 C9 117.85(12) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.20(13) . . ?
N1 C9 H9 116.4 . . ?
C6 C9 H9 116.4 . . ?
N1 C10 C11 114.78(13) . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
O11 C11 C12 112.07(14) . . ?
O11 C11 C10 113.14(14) . . ?
C12 C11 C10 113.41(13) . . ?
O11 C11 H11 103.7(10) . . ?
C12 C11 H11 108.7(10) . . ?
C10 C11 H11 105.0(10) . . ?
N2 C12 C11 110.31(12) . . ?
N2 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 126.05(13) . . ?
N2 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C19 119.14(14) . . ?
C15 C14 C13 122.46(13) . . ?
C19 C14 C13 118.35(13) . . ?
O3 C15 C14 123.94(13) . . ?
O3 C15 C16 117.90(12) . . ?
C14 C15 C16 118.16(13) . . ?
C17 C16 O4 124.52(13) . . ?
C17 C16 C15 121.45(13) . . ?
O4 C16 C15 114.03(12) . . ?
C16 C17 C18 120.29(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.73(13) . . ?
C19 C18 C21 122.71(14) . . ?
C17 C18 C21 118.56(15) . . ?
C18 C19 C14 121.71(13) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O5 124.59(13) . . ?
O6 C22 C23 118.02(13) . . ?
O5 C22 C23 117.37(12) . . ?
C26 C23 C25 110.62(16) . . ?
C26 C23 C22 110.76(14) . . ?
C25 C23 C22 109.21(13) . . ?
C26 C23 C24 111.7(2) . . ?
C25 C23 C24 108.09(16) . . ?
C22 C23 C24 106.26(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 120.10(12) . . ?
O7 C27 C28 121.00(12) . . ?
O8 C27 C28 118.88(12) . . ?
O7 C27 Er1 62.15(7) . . ?
O8 C27 Er1 58.00(7) . . ?
C28 C27 Er1 176.79(10) . . ?
C31 C28 C27 110.88(12) . . ?
C31 C28 C30 110.08(14) . . ?
C27 C28 C30 109.92(12) . . ?
C31 C28 C29 110.16(14) . . ?
C27 C28 C29 106.61(12) . . ?
C30 C28 C29 109.12(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C32 O10 121.06(13) . . ?
O9 C32 C33 119.96(14) . . ?
O10 C32 C33 118.97(14) . . ?
O9 C32 Er1 62.47(7) . . ?
O10 C32 Er1 58.59(7) . . ?
C33 C32 Er1 177.23(12) . . ?
C34 C33 C35 120.2(3) . . ?
C34 C33 C35A 128.9(3) . . ?
C34 C33 C32 115.86(18) . . ?
C35 C33 C32 114.8(3) . . ?
C35A C33 C32 115.2(3) . . ?
C34 C33 C36 96.2(3) . . ?
C35 C33 C36 104.1(4) . . ?
C32 C33 C36 100.4(2) . . ?
C34 C33 C36A 83.4(4) . . ?
C35A C33 C36A 92.6(4) . . ?
C32 C33 C36A 93.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.057

