# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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 
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data_ssr5_a
_audit_block_doi                 10.5517/ccdc.csd.cc21h3sg
_database_code_depnum_ccdc_archive 'CCDC 1891365'
loop_
_audit_author_name
_audit_author_address
'Joseph Reibenspies'
;Texas A & M University
United States of America
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_audit_creation_date             2018-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cu Er N5 O13'
_chemical_formula_sum            'C20 H22 Cu Er N5 O13'
_chemical_formula_weight         771.22
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7498(3)
_cell_length_b                   14.6319(4)
_cell_length_c                   14.6998(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.5830(10)
_cell_angle_gamma                90
_cell_volume                     2484.23(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0783 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.8180. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5027
_reflns_number_total             5766
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+4.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0436
_refine_special_details          
;
One of the three NO3 was disordered between two positions.
The NO3 was modeled as two individual anions with their
SOF refined to 60/40
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1A, O2A, O3A, N1A, O1', O2', O3', N1'
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim O3A \\sim N1A \\sim O1' \\sim O2' \\sim O3' \\sim N1':
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{O1A, O2A, O3A, N1A} sigma for 1-2: 0.005, 1-3: 0.04
as
{O1', O2', O3', N1'}
5. Others
 Sof(O1')=Sof(O2')=Sof(O3')=Sof(N1')=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(N1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C17(H17), C18(H18), C19(H19)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.26344(2) 0.25073(2) 0.56610(2) 0.01172(3) Uani 1 1 d . . . . .
Cu1 Cu 0.54942(2) 0.26969(2) 0.53381(2) 0.01208(6) Uani 1 1 d . . . . .
O1 O 0.19970(15) 0.16297(12) 0.41616(12) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.41035(14) 0.19763(11) 0.49578(12) 0.0145(3) Uani 1 1 d . . . . .
O3 O 0.43218(14) 0.34390(11) 0.57493(12) 0.0136(3) Uani 1 1 d . . . . .
O4 O 0.25605(15) 0.40611(12) 0.63974(12) 0.0171(4) Uani 1 1 d . . . . .
O1A O 0.4088(10) 0.2146(7) 0.7023(7) 0.0289(14) Uani 0.425(14) 1 d D U P A 1
O2A O 0.3744(9) 0.2031(8) 0.8436(4) 0.0403(19) Uani 0.425(14) 1 d D U P A 1
O3A O 0.2363(9) 0.2387(11) 0.7284(8) 0.0264(13) Uani 0.425(14) 1 d D U P A 1
N1A N 0.3419(9) 0.2188(8) 0.7609(5) 0.0293(13) Uani 0.425(14) 1 d D U P A 1
O1' O 0.3936(7) 0.2376(5) 0.7155(5) 0.0265(11) Uani 0.575(14) 1 d D U P A 2
O2' O 0.3337(7) 0.2434(6) 0.8465(3) 0.0441(16) Uani 0.575(14) 1 d D U P A 2
O3' O 0.2091(7) 0.2411(8) 0.7151(5) 0.0248(11) Uani 0.575(14) 1 d D U P A 2
N1' N 0.3118(7) 0.2409(5) 0.7616(3) 0.0287(12) Uani 0.575(14) 1 d D U P A 2
O1B O 0.26435(16) 0.09127(12) 0.60187(13) 0.0195(4) Uani 1 1 d . . . . .
O2B O 0.1146(2) 0.00378(14) 0.60420(15) 0.0359(5) Uani 1 1 d . . . . .
O3B O 0.09304(15) 0.14974(13) 0.57324(13) 0.0218(4) Uani 1 1 d . . . . .
N1B N 0.1542(2) 0.07972(15) 0.59318(15) 0.0199(5) Uani 1 1 d . . . . .
O1C O 0.22120(15) 0.36008(12) 0.43923(12) 0.0188(4) Uani 1 1 d . . . . .
O2C O 0.08146(15) 0.32416(12) 0.50949(12) 0.0186(4) Uani 1 1 d . . . . .
O3C O 0.0589(2) 0.43597(16) 0.40838(17) 0.0421(6) Uani 1 1 d . . . . .
N1C N 0.11794(19) 0.37538(15) 0.45065(15) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.64810(18) 0.16471(14) 0.50860(14) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.66439(17) 0.36813(14) 0.55524(13) 0.0124(4) Uani 1 1 d . . . . .
C1 C 0.0831(2) 0.1529(2) 0.3647(2) 0.0305(7) Uani 1 1 d . . . . .
H1A H 0.058207 0.089274 0.368187 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.081218 0.169592 0.299916 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.030910 0.192995 0.391258 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.2843(2) 0.11131(17) 0.38595(16) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.3972(2) 0.13235(16) 0.43115(16) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.4900(2) 0.08395(17) 0.40738(17) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.4680(2) 0.01373(18) 0.34022(18) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.530463 -0.021014 0.325524 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3570(2) -0.00446(18) 0.29624(17) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.343244 -0.050625 0.250082 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2639(2) 0.04445(17) 0.31885(17) 0.0171(5) Uani 1 1 d . . . . .
H7 H 0.187162 0.031722 0.288177 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6082(2) 0.09840(17) 0.45456(17) 0.0161(5) Uani 1 1 d . . . . .
H8 H 0.662803 0.053446 0.444351 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7730(2) 0.15296(18) 0.55249(19) 0.0192(5) Uani 1 1 d . . . . .
H9A H 0.822059 0.169935 0.507144 0.023 Uiso 1 1 calc R . . . .
H9B H 0.787582 0.087782 0.568612 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8073(2) 0.21047(19) 0.63890(18) 0.0203(5) Uani 1 1 d . . . . .
H10A H 0.866212 0.177140 0.683522 0.024 Uiso 1 1 calc R . . . .
H10B H 0.738735 0.219908 0.668101 0.024 Uiso 1 1 calc R . . . .
C11 C 0.8561(2) 0.30323(18) 0.61818(19) 0.0206(6) Uani 1 1 d . . . . .
H11A H 0.862856 0.342292 0.673901 0.025 Uiso 1 1 calc R . . . .
H11B H 0.934886 0.294482 0.604670 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7822(2) 0.35217(17) 0.53708(18) 0.0169(5) Uani 1 1 d . . . . .
H12A H 0.818432 0.411401 0.526644 0.020 Uiso 1 1 calc R . . . .
H12B H 0.777793 0.314806 0.480398 0.020 Uiso 1 1 calc R . . . .
C13 C 0.6444(2) 0.44957(16) 0.58234(16) 0.0132(5) Uani 1 1 d . . . . .
H13 H 0.705289 0.492609 0.584109 0.016 Uiso 1 1 calc R . . . .
C14 C 0.5404(2) 0.48287(16) 0.61024(15) 0.0118(5) Uani 1 1 d . . . . .
C15 C 0.4420(2) 0.42848(16) 0.60782(15) 0.0117(5) Uani 1 1 d . . . . .
C16 C 0.3476(2) 0.46634(17) 0.64183(16) 0.0132(5) Uani 1 1 d . . . . .
C17 C 0.3494(2) 0.55453(17) 0.67394(17) 0.0155(5) Uani 1 1 d . . . . .
H17 H 0.284605 0.578380 0.696329 0.019 Uiso 1 1 calc R . . . .
C18 C 0.4470(2) 0.60920(17) 0.67363(17) 0.0173(5) Uani 1 1 d . . . . .
H18 H 0.448109 0.670568 0.694874 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5412(2) 0.57404(16) 0.64259(16) 0.0144(5) Uani 1 1 d . . . . .
H19 H 0.607579 0.611197 0.642804 0.017 Uiso 1 1 calc R . . . .
C20 C 0.1637(2) 0.4372(2) 0.6854(2) 0.0276(7) Uani 1 1 d . . . . .
H20A H 0.105591 0.388776 0.683089 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.127513 0.491744 0.653894 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.195575 0.452011 0.750072 0.041 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.3037(16) . ?
Er1 O3 2.3900(16) . ?
Er1 O1A 2.440(12) . ?
Er1 O3A 2.470(12) . ?
Er1 O1' 2.442(8) . ?
Er1 O3' 2.395(9) . ?
Er1 O1B 2.3913(18) . ?
Er1 O3B 2.5060(18) . ?
Er1 O1C 2.4382(18) . ?
Er1 O2C 2.4012(18) . ?
Cu1 O2 1.9388(17) . ?
Cu1 O3 1.9359(16) . ?
Cu1 N1 2.000(2) . ?
Cu1 N2 1.960(2) . ?
O1 C1 1.445(3) . ?
O1 C2 1.385(3) . ?
O2 C3 1.336(3) . ?
O3 C15 1.326(3) . ?
O4 C16 1.386(3) . ?
O4 C20 1.450(3) . ?
O1A N1A 1.270(6) . ?
O2A N1A 1.228(5) . ?
O3A N1A 1.278(6) . ?
O1' N1' 1.274(5) . ?
O2' N1' 1.228(4) . ?
O3' N1' 1.273(5) . ?
O1B N1B 1.288(3) . ?
O2B N1B 1.227(3) . ?
O3B N1B 1.255(3) . ?
O1C N1C 1.275(3) . ?
O2C N1C 1.277(3) . ?
O3C N1C 1.223(3) . ?
N1 C8 1.287(3) . ?
N1 C9 1.500(3) . ?
N2 C12 1.476(3) . ?
N2 C13 1.292(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.379(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.416(3) . ?
C4 C8 1.449(3) . ?
C5 C6 1.371(4) . ?
C6 C7 1.397(4) . ?
C9 C10 1.515(4) . ?
C10 C11 1.526(4) . ?
C11 C12 1.519(4) . ?
C13 C14 1.443(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.416(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.399(4) . ?
C18 C19 1.372(3) . ?

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
O2 Er1 O3 62.24(6) . . ?
O2 Er1 O1A 80.0(2) . . ?
O2 Er1 O3A 130.5(3) . . ?
O2 Er1 O1' 88.84(18) . . ?
O2 Er1 O3' 137.6(2) . . ?
O2 Er1 O1B 78.24(6) . . ?
O2 Er1 O3B 119.35(6) . . ?
O2 Er1 O1C 86.68(6) . . ?
O2 Er1 O2C 133.50(6) . . ?
O3 Er1 O1A 68.3(2) . . ?
O3 Er1 O3A 103.9(3) . . ?
O3 Er1 O1' 67.67(16) . . ?
O3 Er1 O3' 110.0(2) . . ?
O3 Er1 O1B 125.06(6) . . ?
O3 Er1 O3B 174.43(6) . . ?
O3 Er1 O1C 73.59(6) . . ?
O3 Er1 O2C 116.14(6) . . ?
O1A Er1 O3A 52.2(2) . . ?
O1A Er1 O3B 106.4(2) . . ?
O3A Er1 O3B 70.9(3) . . ?
O1' Er1 O3B 106.80(16) . . ?
O3' Er1 O1' 53.23(15) . . ?
O3' Er1 O3B 65.0(2) . . ?
O3' Er1 O1C 133.4(3) . . ?
O3' Er1 O2C 88.5(2) . . ?
O1B Er1 O1A 68.5(2) . . ?
O1B Er1 O3A 73.4(4) . . ?
O1B Er1 O1' 75.43(18) . . ?
O1B Er1 O3' 74.5(3) . . ?
O1B Er1 O3B 52.18(6) . . ?
O1B Er1 O1C 143.18(6) . . ?
O1B Er1 O2C 118.72(6) . . ?
O1C Er1 O1A 141.6(2) . . ?
O1C Er1 O3A 137.8(3) . . ?
O1C Er1 O1' 138.20(17) . . ?
O1C Er1 O3B 111.53(6) . . ?
O2C Er1 O1A 145.7(2) . . ?
O2C Er1 O3A 95.8(3) . . ?
O2C Er1 O1' 135.86(19) . . ?
O2C Er1 O3B 67.10(6) . . ?
O2C Er1 O1C 52.99(6) . . ?
O2 Cu1 Er1 38.22(5) . . ?
O2 Cu1 N1 90.89(8) . . ?
O2 Cu1 N2 164.89(8) . . ?
O3 Cu1 Er1 40.89(5) . . ?
O3 Cu1 O2 77.57(7) . . ?
O3 Cu1 N1 163.48(8) . . ?
O3 Cu1 N2 92.67(8) . . ?
N1 Cu1 Er1 124.73(6) . . ?
N2 Cu1 Er1 133.54(6) . . ?
N2 Cu1 N1 100.85(8) . . ?
C1 O1 Er1 127.23(15) . . ?
C2 O1 Er1 116.06(14) . . ?
C2 O1 C1 116.3(2) . . ?
Cu1 O2 Er1 110.39(7) . . ?
C3 O2 Er1 124.19(15) . . ?
C3 O2 Cu1 125.11(15) . . ?
Cu1 O3 Er1 107.09(7) . . ?
C15 O3 Er1 124.62(14) . . ?
C15 O3 Cu1 128.16(15) . . ?
C16 O4 Er1 119.61(14) . . ?
C16 O4 C20 115.71(19) . . ?
C20 O4 Er1 124.61(15) . . ?
N1A O1A Er1 96.8(6) . . ?
N1A O3A Er1 95.1(6) . . ?
O1A N1A Er1 57.3(5) . . ?
O1A N1A O3A 115.9(7) . . ?
O2A N1A Er1 178.5(7) . . ?
O2A N1A O1A 122.9(7) . . ?
O2A N1A O3A 121.2(8) . . ?
O3A N1A Er1 58.7(6) . . ?
N1' O1' Er1 93.8(4) . . ?
N1' O3' Er1 96.1(4) . . ?
O1' N1' Er1 59.5(4) . . ?
O2' N1' Er1 175.4(5) . . ?
O2' N1' O1' 120.3(6) . . ?
O2' N1' O3' 123.2(6) . . ?
O3' N1' Er1 57.4(4) . . ?
O3' N1' O1' 116.6(5) . . ?
N1B O1B Er1 98.18(14) . . ?
N1B O3B Er1 93.65(14) . . ?
O1B N1B Er1 55.47(11) . . ?
O2B N1B Er1 175.5(2) . . ?
O2B N1B O1B 120.3(2) . . ?
O2B N1B O3B 123.8(2) . . ?
O3B N1B Er1 60.51(12) . . ?
O3B N1B O1B 116.0(2) . . ?
N1C O1C Er1 94.56(13) . . ?
N1C O2C Er1 96.26(14) . . ?
O1C N1C Er1 58.86(12) . . ?
O1C N1C O2C 115.6(2) . . ?
O2C N1C Er1 57.20(12) . . ?
O3C N1C Er1 173.0(2) . . ?
O3C N1C O1C 121.7(2) . . ?
O3C N1C O2C 122.7(2) . . ?
C8 N1 Cu1 122.38(17) . . ?
C8 N1 C9 113.3(2) . . ?
C9 N1 Cu1 124.26(16) . . ?
C12 N2 Cu1 119.75(15) . . ?
C13 N2 Cu1 124.64(17) . . ?
C13 N2 C12 115.6(2) . . ?
O1 C2 C3 113.6(2) . . ?
C7 C2 O1 125.2(2) . . ?
C7 C2 C3 121.2(2) . . ?
O2 C3 C2 118.0(2) . . ?
O2 C3 C4 123.1(2) . . ?
C4 C3 C2 118.9(2) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C8 122.0(2) . . ?
C5 C4 C8 118.4(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 120.4(2) . . ?
C2 C7 C6 119.6(2) . . ?
N1 C8 C4 127.9(2) . . ?
N1 C9 C10 112.7(2) . . ?
C9 C10 C11 112.3(2) . . ?
C12 C11 C10 113.2(2) . . ?
N2 C12 C11 110.7(2) . . ?
N2 C13 C14 127.6(2) . . ?
C15 C14 C13 122.7(2) . . ?
C15 C14 C19 120.0(2) . . ?
C19 C14 C13 117.3(2) . . ?
O3 C15 C14 123.8(2) . . ?
O3 C15 C16 118.3(2) . . ?
C14 C15 C16 117.9(2) . . ?
O4 C16 C15 113.6(2) . . ?
C17 C16 O4 124.7(2) . . ?
C17 C16 C15 121.8(2) . . ?
C16 C17 C18 119.9(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C14 120.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1480672'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H28 N4 O13 Pr Zn'
_chemical_formula_sum            'C23 H28 N4 O13 Pr Zn'
_chemical_formula_weight         774.77

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.110(5)
_cell_length_b                   23.722(5)
_cell_length_c                   11.489(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.009(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3060.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4593
_cell_measurement_theta_min      3.1973
_cell_measurement_theta_max      29.0963

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            14247
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6252
_reflns_number_gt                4694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+15.0651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     392
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.80559(4) 0.14923(2) 0.68215(4) 0.04702(14) Uani 1 1 d . . . . .
Zn1 Zn 0.70892(8) 0.04005(4) 0.82522(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.9574(5) 0.1922(3) 0.9068(5) 0.0596(15) Uani 1 1 d . . . . .
O2 O 0.8502(5) 0.0963(2) 0.8726(5) 0.0549(14) Uani 1 1 d . . . . .
O3 O 0.7242(5) 0.0554(2) 0.6574(5) 0.0539(14) Uani 1 1 d . . . . .
O4 O 0.8335(5) 0.0779(3) 0.5080(5) 0.0591(15) Uani 1 1 d . . . . .
O5 O 1.0236(6) 0.1109(3) 0.7395(6) 0.0702(18) Uani 1 1 d . . . . .
O6 O 0.9884(5) 0.1940(3) 0.6640(5) 0.0630(16) Uani 1 1 d . . . . .
O7 O 1.1685(6) 0.1639(4) 0.7400(8) 0.108(3) Uani 1 1 d . . . . .
O8 O 0.7678(6) 0.1973(3) 0.4618(5) 0.0638(16) Uani 1 1 d . . . . .
O9 O 0.6179(5) 0.1549(3) 0.4801(5) 0.0664(17) Uani 1 1 d . . . . .
O10 O 0.6034(6) 0.1882(3) 0.2995(6) 0.090(2) Uani 1 1 d . . . . .
O11 O 0.5977(6) 0.0943(3) 0.8575(6) 0.0704(18) Uani 1 1 d . . . . .
O12 O 0.6411(5) 0.1634(3) 0.7497(6) 0.0638(16) Uani 1 1 d . . . . .
O13 O 0.7582(6) 0.2522(3) 0.6912(6) 0.0670(17) Uani 1 1 d . . . . .
N1 N 0.8099(7) -0.0057(3) 0.9796(7) 0.0558(19) Uani 1 1 d . . . . .
N2 N 0.5895(7) -0.0229(3) 0.7389(8) 0.066(2) Uani 1 1 d . . . . .
N3 N 1.0642(7) 0.1561(4) 0.7147(7) 0.067(2) Uani 1 1 d . . . . .
N4 N 0.6632(7) 0.1806(3) 0.4115(6) 0.0564(18) Uani 1 1 d . . . . .
C1 C 0.9280(7) 0.1063(4) 0.9877(7) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.9892(7) 0.1579(4) 1.0107(7) 0.055(2) Uani 1 1 d . . . . .
C3 C 1.0724(8) 0.1720(5) 1.1278(8) 0.073(3) Uani 1 1 d . . . . .
H3 H 1.111135 0.206620 1.141884 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0961(9) 0.1324(5) 1.2240(9) 0.081(3) Uani 1 1 d . . . . .
H4 H 1.151300 0.140980 1.303473 0.097 Uiso 1 1 calc R U . . .
C5 C 1.0418(8) 0.0827(5) 1.2044(8) 0.068(3) Uani 1 1 d . . . . .
H5 H 1.061956 0.057067 1.270298 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9540(7) 0.0674(4) 1.0868(7) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.8992(8) 0.0135(5) 1.0709(8) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.933558 -0.011493 1.136943 0.074 Uiso 1 1 calc R U . . .
C8A C 0.7854(18) -0.0589(12) 1.001(2) 0.050(4) Uani 0.507(13) 1 d D U P A 1
H8A1 H 0.849985 -0.072827 1.074239 0.060 Uiso 0.507(13) 1 calc R U P A 1
H8A2 H 0.783115 -0.081878 0.929809 0.060 Uiso 0.507(13) 1 calc R U P A 1
C9A C 0.6675(19) -0.0669(19) 1.020(2) 0.071(5) Uani 0.507(13) 1 d D U P A 1
H9A1 H 0.680326 -0.095239 1.085070 0.085 Uiso 0.507(13) 1 calc R U P A 1
H9A2 H 0.649142 -0.031831 1.052521 0.085 Uiso 0.507(13) 1 calc R U P A 1
C10A C 0.5608(17) -0.0839(8) 0.9091(19) 0.077(4) Uani 0.507(13) 1 d D U P A 1
H10A H 0.582639 -0.115864 0.869694 0.092 Uiso 0.507(13) 1 calc R U P A 1
H10B H 0.499896 -0.096560 0.938840 0.092 Uiso 0.507(13) 1 calc R U P A 1
C11A C 0.508(3) -0.0405(18) 0.812(2) 0.067(5) Uani 0.507(13) 1 d D U P A 1
H11A H 0.491148 -0.007307 0.852022 0.081 Uiso 0.507(13) 1 calc R U P A 1
H11B H 0.433028 -0.054539 0.752657 0.081 Uiso 0.507(13) 1 calc R U P A 1
C8B C 0.7609(19) -0.0701(12) 0.967(2) 0.050(4) Uani 0.493(13) 1 d D . P A 2
H8B1 H 0.745227 -0.083703 0.882591 0.060 Uiso 0.493(13) 1 calc R U P A 2
H8B2 H 0.821734 -0.093989 1.025088 0.060 Uiso 0.493(13) 1 calc R U P A 2
C9B C 0.6460(19) -0.0744(19) 0.995(2) 0.071(5) Uani 0.493(13) 1 d D . P A 2
H9B1 H 0.621061 -0.113567 0.985842 0.085 Uiso 0.493(13) 1 calc R U P A 2
H9B2 H 0.665010 -0.063936 1.081631 0.085 Uiso 0.493(13) 1 calc R U P A 2
C10B C 0.5438(17) -0.0399(9) 0.9158(19) 0.077(4) Uani 0.493(13) 1 d D . P A 2
H10C H 0.564160 -0.000584 0.935981 0.092 Uiso 0.493(13) 1 calc R U P A 2
H10D H 0.476932 -0.048356 0.939907 0.092 Uiso 0.493(13) 1 calc R U P A 2
C11B C 0.503(3) -0.0463(19) 0.778(2) 0.067(5) Uani 0.493(13) 1 d D . P A 2
H11C H 0.492562 -0.085895 0.755682 0.081 Uiso 0.493(13) 1 calc R U P A 2
H11D H 0.427835 -0.027187 0.737456 0.081 Uiso 0.493(13) 1 calc R U P A 2
C12 C 0.5837(8) -0.0469(4) 0.6393(10) 0.072(3) Uani 1 1 d . . . B 2
H12 H 0.528697 -0.076027 0.611212 0.087 Uiso 1 1 calc R U . B 2
C13 C 0.6537(8) -0.0342(4) 0.5617(8) 0.061(2) Uani 1 1 d . . . B 2
C14 C 0.6546(11) -0.0729(5) 0.4722(10) 0.092(4) Uani 1 1 d . . . B 2
H14 H 0.611235 -0.106071 0.462589 0.111 Uiso 1 1 calc R U . B 2
C15 C 0.7181(13) -0.0633(5) 0.3974(11) 0.102(4) Uani 1 1 d . . . B 2
H15 H 0.718410 -0.090257 0.338713 0.122 Uiso 1 1 calc R U . B 2
C16 C 0.7806(10) -0.0147(5) 0.4084(9) 0.082(3) Uani 1 1 d . . . B 2
H16 H 0.824503 -0.009055 0.358117 0.099 Uiso 1 1 calc R U . B 2
C17 C 0.7799(8) 0.0259(4) 0.4921(7) 0.058(2) Uani 1 1 d . . . B 2
C18 C 0.7165(7) 0.0158(4) 0.5730(7) 0.051(2) Uani 1 1 d . . . B 2
C19 C 1.0229(9) 0.2444(4) 0.9193(8) 0.071(3) Uani 1 1 d . . . C 2
H19A H 0.992947 0.264586 0.841329 0.106 Uiso 1 1 calc R U . C 2
H19B H 1.013400 0.266948 0.984298 0.106 Uiso 1 1 calc R U . C 2
H19C H 1.105798 0.236124 0.940704 0.106 Uiso 1 1 calc R U . C 2
C20 C 0.9033(9) 0.0896(5) 0.4342(8) 0.078(3) Uani 1 1 d . . . D 2
H20A H 0.936195 0.126834 0.452935 0.117 Uiso 1 1 calc R U . D 2
H20B H 0.966719 0.062592 0.453401 0.117 Uiso 1 1 calc R U . D 2
H20C H 0.853799 0.087194 0.346657 0.117 Uiso 1 1 calc R U . D 2
C21 C 0.5843(8) 0.1425(4) 0.8108(9) 0.067(3) Uani 1 1 d . . . E 2
C22 C 0.4923(10) 0.1800(5) 0.8306(11) 0.097(4) Uani 1 1 d . . . E 2
H22A H 0.490443 0.215637 0.790477 0.145 Uiso 1 1 calc R U . E 2
H22B H 0.415463 0.162415 0.795111 0.145 Uiso 1 1 calc R U . E 2
H22C H 0.512543 0.185708 0.918928 0.145 Uiso 1 1 calc R U . E 2
C23 C 0.7701(12) 0.3017(6) 0.6314(12) 0.123(5) Uani 1 1 d . . . F 2
H23A H 0.739837 0.332917 0.663607 0.184 Uiso 1 1 calc R U . F 2
H23B H 0.852681 0.307950 0.646534 0.184 Uiso 1 1 calc R U . F 2
H23C H 0.725993 0.298301 0.542695 0.184 Uiso 1 1 calc R U . F 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
Pr1 O2 2.403(5) . ?
Pr1 O3 2.407(5) . ?
Pr1 O12 2.416(5) . ?
Pr1 O13 2.521(6) . ?
Pr1 O6 2.533(6) . ?
Pr1 O9 2.573(6) . ?
Pr1 O5 2.632(6) . ?
Pr1 O8 2.655(6) . ?
Pr1 O4 2.737(6) . ?
Pr1 O1 2.743(6) . ?
Pr1 N3 3.016(8) . ?
Pr1 Zn1 3.4961(12) . ?
Zn1 O11 1.996(6) . ?
Zn1 O3 2.038(5) . ?
Zn1 N1 2.047(7) . ?
Zn1 N2 2.056(8) . ?
Zn1 O2 2.074(6) . ?
O1 C2 1.374(9) . ?
O1 C19 1.448(10) . ?
O2 C1 1.326(9) . ?
O3 C18 1.329(9) . ?
O4 C17 1.373(11) . ?
O4 C20 1.431(9) . ?
O5 N3 1.256(10) . ?
O6 N3 1.261(9) . ?
O7 N3 1.200(9) . ?
O8 N4 1.244(9) . ?
O9 N4 1.272(8) . ?
O10 N4 1.230(8) . ?
O11 C21 1.246(11) . ?
O12 C21 1.255(10) . ?
O13 C23 1.395(14) . ?
N1 C7 1.276(11) . ?
N1 C8A 1.34(3) . ?
N1 C8B 1.63(3) . ?
N2 C12 1.256(12) . ?
N2 C11B 1.40(4) . ?
N2 C11A 1.58(4) . ?
C1 C2 1.404(12) . ?
C1 C6 1.407(11) . ?
C2 C3 1.387(11) . ?
C3 C4 1.395(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.327(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(13) . ?
C7 H7 0.9300 . ?
C8A C9A 1.539(16) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.49(2) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.47(2) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C8B C9B 1.544(16) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.48(2) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.48(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12 C13 1.473(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(13) . ?
C13 C18 1.390(12) . ?
C14 C15 1.370(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.507(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O3 64.31(18) . . ?
O2 Pr1 O12 73.21(19) . . ?
O3 Pr1 O12 79.4(2) . . ?
O2 Pr1 O13 116.49(19) . . ?
O3 Pr1 O13 144.2(2) . . ?
O12 Pr1 O13 67.9(2) . . ?
O2 Pr1 O6 112.90(19) . . ?
O3 Pr1 O6 135.2(2) . . ?
O12 Pr1 O6 145.0(2) . . ?
O13 Pr1 O6 79.4(2) . . ?
O2 Pr1 O9 132.08(19) . . ?
O3 Pr1 O9 75.98(19) . . ?
O12 Pr1 O9 74.1(2) . . ?
O13 Pr1 O9 81.3(2) . . ?
O6 Pr1 O9 114.05(19) . . ?
O2 Pr1 O5 74.30(19) . . ?
O3 Pr1 O5 92.2(2) . . ?
O12 Pr1 O5 146.9(2) . . ?
O13 Pr1 O5 123.2(2) . . ?
O6 Pr1 O5 48.7(2) . . ?
O9 Pr1 O5 135.10(19) . . ?
O2 Pr1 O8 173.0(2) . . ?
O3 Pr1 O8 111.57(19) . . ?
O12 Pr1 O8 112.21(19) . . ?
O13 Pr1 O8 70.27(19) . . ?
O6 Pr1 O8 65.50(19) . . ?
O9 Pr1 O8 48.61(18) . . ?
O5 Pr1 O8 100.7(2) . . ?
O2 Pr1 O4 107.17(19) . . ?
O3 Pr1 O4 59.94(17) . . ?
O12 Pr1 O4 131.5(2) . . ?
O13 Pr1 O4 136.23(18) . . ?
O6 Pr1 O4 81.26(19) . . ?
O9 Pr1 O4 71.48(19) . . ?
O5 Pr1 O4 65.32(18) . . ?
O8 Pr1 O4 65.99(19) . . ?
O2 Pr1 O1 59.64(19) . . ?
O3 Pr1 O1 123.71(18) . . ?
O12 Pr1 O1 89.34(19) . . ?
O13 Pr1 O1 71.6(2) . . ?
O6 Pr1 O1 67.90(18) . . ?
O9 Pr1 O1 152.05(19) . . ?
O5 Pr1 O1 68.73(19) . . ?
O8 Pr1 O1 123.58(19) . . ?
O4 Pr1 O1 134.04(17) . . ?
O2 Pr1 N3 92.7(2) . . ?
O3 Pr1 N3 115.1(2) . . ?
O12 Pr1 N3 153.5(2) . . ?
O13 Pr1 N3 100.6(2) . . ?
O6 Pr1 N3 24.3(2) . . ?
O9 Pr1 N3 129.38(19) . . ?
O5 Pr1 N3 24.5(2) . . ?
O8 Pr1 N3 84.0(2) . . ?
O4 Pr1 N3 73.6(2) . . ?
O1 Pr1 N3 64.19(18) . . ?
O2 Pr1 Zn1 35.41(13) . . ?
O3 Pr1 Zn1 34.54(12) . . ?
O12 Pr1 Zn1 59.36(14) . . ?
O13 Pr1 Zn1 125.24(13) . . ?
O6 Pr1 Zn1 143.72(15) . . ?
O9 Pr1 Zn1 97.17(14) . . ?
O5 Pr1 Zn1 96.18(16) . . ?
O8 Pr1 Zn1 142.93(14) . . ?
O4 Pr1 Zn1 92.32(13) . . ?
O1 Pr1 Zn1 93.27(13) . . ?
N3 Pr1 Zn1 119.79(18) . . ?
O11 Zn1 O3 111.5(2) . . ?
O11 Zn1 N1 114.0(3) . . ?
O3 Zn1 N1 132.7(2) . . ?
O11 Zn1 N2 99.0(3) . . ?
O3 Zn1 N2 88.3(3) . . ?
N1 Zn1 N2 96.7(3) . . ?
O11 Zn1 O2 94.8(2) . . ?
O3 Zn1 O2 77.0(2) . . ?
N1 Zn1 O2 87.0(3) . . ?
N2 Zn1 O2 162.7(3) . . ?
O11 Zn1 Pr1 88.72(18) . . ?
O3 Zn1 Pr1 42.03(15) . . ?
N1 Zn1 Pr1 127.1(2) . . ?
N2 Zn1 Pr1 127.6(2) . . ?
O2 Zn1 Pr1 42.16(14) . . ?
C2 O1 C19 117.0(7) . . ?
C2 O1 Pr1 117.9(5) . . ?
C19 O1 Pr1 124.1(5) . . ?
C1 O2 Zn1 125.8(5) . . ?
C1 O2 Pr1 130.3(5) . . ?
Zn1 O2 Pr1 102.4(2) . . ?
C18 O3 Zn1 123.9(5) . . ?
C18 O3 Pr1 130.8(5) . . ?
Zn1 O3 Pr1 103.4(2) . . ?
C17 O4 C20 116.8(7) . . ?
C17 O4 Pr1 118.0(4) . . ?
C20 O4 Pr1 125.1(6) . . ?
N3 O5 Pr1 95.1(5) . . ?
N3 O6 Pr1 99.8(5) . . ?
N4 O8 Pr1 95.1(4) . . ?
N4 O9 Pr1 98.3(5) . . ?
C21 O11 Zn1 120.0(6) . . ?
C21 O12 Pr1 144.7(6) . . ?
C23 O13 Pr1 136.7(7) . . ?
C7 N1 C8A 111.4(12) . . ?
C7 N1 C8B 125.3(11) . . ?
C7 N1 Zn1 124.7(6) . . ?
C8A N1 Zn1 123.7(11) . . ?
C8B N1 Zn1 110.0(10) . . ?
C12 N2 C11B 108.7(17) . . ?
C12 N2 Zn1 123.9(7) . . ?
C11B N2 Zn1 127.4(17) . . ?
C11A N2 Zn1 113.7(15) . . ?
O7 N3 O5 122.8(9) . . ?
O7 N3 O6 121.5(10) . . ?
O5 N3 O6 115.7(8) . . ?
O7 N3 Pr1 171.4(7) . . ?
O5 N3 Pr1 60.4(4) . . ?
O6 N3 Pr1 55.8(4) . . ?
O10 N4 O8 122.5(8) . . ?
O10 N4 O9 119.8(8) . . ?
O8 N4 O9 117.7(7) . . ?
O2 C1 C2 118.1(7) . . ?
O2 C1 C6 123.3(9) . . ?
C2 C1 C6 118.6(8) . . ?
O1 C2 C3 124.5(9) . . ?
O1 C2 C1 113.4(7) . . ?
C3 C2 C1 122.2(9) . . ?
C2 C3 C4 117.8(10) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 122.3(8) . . ?
C1 C6 C5 117.5(9) . . ?
C7 C6 C5 120.1(8) . . ?
N1 C7 C6 129.7(8) . . ?
N1 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
N1 C8A C9A 115(2) . . ?
N1 C8A H8A1 108.5 . . ?
C9A C8A H8A1 108.5 . . ?
N1 C8A H8A2 108.5 . . ?
C9A C8A H8A2 108.5 . . ?
H8A1 C8A H8A2 107.5 . . ?
C10A C9A C8A 117.4(19) . . ?
C10A C9A H9A1 108.0 . . ?
C8A C9A H9A1 108.0 . . ?
C10A C9A H9A2 108.0 . . ?
C8A C9A H9A2 108.0 . . ?
H9A1 C9A H9A2 107.2 . . ?
C11A C10A C9A 117(2) . . ?
C11A C10A H10A 108.1 . . ?
C9A C10A H10A 108.1 . . ?
C11A C10A H10B 108.1 . . ?
C9A C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
C10A C11A N2 114(3) . . ?
C10A C11A H11A 108.7 . . ?
N2 C11A H11A 108.7 . . ?
C10A C11A H11B 108.7 . . ?
N2 C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C9B C8B N1 112(2) . . ?
C9B C8B H8B1 109.3 . . ?
N1 C8B H8B1 109.3 . . ?
C9B C8B H8B2 109.3 . . ?
N1 C8B H8B2 109.3 . . ?
H8B1 C8B H8B2 107.9 . . ?
C10B C9B C8B 117(2) . . ?
C10B C9B H9B1 108.1 . . ?
C8B C9B H9B1 108.1 . . ?
C10B C9B H9B2 108.1 . . ?
C8B C9B H9B2 108.1 . . ?
H9B1 C9B H9B2 107.3 . . ?
C9B C10B C11B 118(2) . . ?
C9B C10B H10C 107.9 . . ?
C11B C10B H10C 107.9 . . ?
C9B C10B H10D 107.9 . . ?
C11B C10B H10D 107.9 . . ?
H10C C10B H10D 107.2 . . ?
N2 C11B C10B 108(3) . . ?
N2 C11B H11C 110.0 . . ?
C10B C11B H11C 110.0 . . ?
N2 C11B H11D 110.0 . . ?
C10B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
N2 C12 C13 127.6(9) . . ?
N2 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C14 C13 C18 118.7(10) . . ?
C14 C13 C12 118.8(10) . . ?
C18 C13 C12 122.5(8) . . ?
C15 C14 C13 121.4(11) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.4(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.0(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 O4 126.8(9) . . ?
C16 C17 C18 119.2(10) . . ?
O4 C17 C18 114.0(7) . . ?
O3 C18 C13 124.0(8) . . ?
O3 C18 C17 116.6(8) . . ?
C13 C18 C17 119.4(8) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O11 C21 O12 126.3(9) . . ?
O11 C21 C22 117.4(9) . . ?
O12 C21 C22 116.3(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C8A H8A1 O5 0.97 2.30 3.26(3) 169.8 3_757
C10B H10C O11 0.97 2.51 3.37(2) 146.7 .
C12 H12 O9 0.93 2.52 3.450(12) 175.7 3_656
C19 H19B O6 0.96 2.38 3.331(11) 168.9 4_566
C22 H22A O10 0.96 2.64 3.476(14) 145.4 4_566
C8A H8A1 O5 0.97 2.30 3.26(3) 169.8 3_757
C10B H10C O11 0.97 2.51 3.37(2) 146.7 .
C12 H12 O9 0.93 2.52 3.450(12) 175.7 3_656
C19 H19B O6 0.96 2.38 3.331(11) 168.9 4_566
C22 H22A O10 0.96 2.64 3.476(14) 145.4 4_566

_refine_diff_density_max         1.876
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.112




####################################################################### 
# 
# 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 1480671'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H28 N4 Nd O13 Zn'
_chemical_formula_sum            'C23 H28 N4 Nd O13 Zn'
_chemical_formula_weight         792.15

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.014(5)
_cell_length_b                   23.693(5)
_cell_length_c                   11.509(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.885(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3039.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2369
_cell_measurement_theta_min      3.0880
_cell_measurement_theta_max      29.0793

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            12375
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.161
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6206
_reflns_number_gt                3556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6206
_refine_ls_number_parameters     392
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.69478(5) 0.84986(2) 0.81893(5) 0.0565(2) Uani 1 1 d . . . . .
Zn1 Zn 0.79043(11) 0.95834(5) 0.67203(10) 0.0557(3) Uani 1 1 d . . . . .
O1 O 0.6685(7) 0.9228(3) 0.9926(7) 0.071(2) Uani 1 1 d . . . . .
O2 O 0.7756(6) 0.9443(3) 0.8416(6) 0.0637(18) Uani 1 1 d . . . . .
O3 O 0.6472(6) 0.9026(3) 0.6261(6) 0.0634(18) Uani 1 1 d . . . . .
O4 O 0.5386(6) 0.8058(3) 0.5937(6) 0.0649(19) Uani 1 1 d . . . . .
O12 O 0.8602(7) 0.8358(3) 0.7517(7) 0.072(2) Uani 1 1 d . . . . .
O11 O 0.9017(6) 0.9038(3) 0.6405(7) 0.0671(19) Uani 1 1 d . . . . .
O9 O 0.8834(7) 0.8456(3) 1.0193(7) 0.072(2) Uani 1 1 d . . . . .
O8 O 0.7359(8) 0.8039(3) 1.0426(7) 0.073(2) Uani 1 1 d . . . . .
O10 O 0.8979(8) 0.8138(4) 1.2031(8) 0.097(3) Uani 1 1 d . . . . .
O6 O 0.5106(7) 0.8053(3) 0.8408(7) 0.0695(19) Uani 1 1 d . . . . .
O5 O 0.4758(8) 0.8900(3) 0.7634(8) 0.083(2) Uani 1 1 d . . . . .
O7 O 0.3316(9) 0.8356(5) 0.7640(11) 0.117(4) Uani 1 1 d . . . . .
O13 O 0.7434(7) 0.7467(3) 0.8130(7) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.9100(8) 1.0222(3) 0.7562(9) 0.065(2) Uani 1 1 d . . . . .
N2 N 0.6878(8) 1.0039(3) 0.5150(8) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.4358(10) 0.8449(4) 0.7887(9) 0.071(3) Uani 1 1 d . . . . .
N4 N 0.8425(10) 0.8203(3) 1.0920(9) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.7848(9) 0.9844(4) 0.9243(9) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.7236(10) 0.9759(4) 1.0074(9) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.7223(12) 1.0147(5) 1.0929(10) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.680592 1.007875 1.145247 0.095 Uiso 1 1 calc R U . . .
C4 C 0.7823(14) 1.0631(6) 1.1007(10) 0.100(5) Uani 1 1 d . . . . .
H4 H 0.780054 1.090661 1.157387 0.120 Uiso 1 1 calc R U . . .
C5 C 0.8469(13) 1.0727(4) 1.0266(12) 0.097(5) Uani 1 1 d . . . . .
H5 H 0.890478 1.106057 1.036878 0.116 Uiso 1 1 calc R U . . .
C6 C 0.8495(10) 1.0340(4) 0.9361(9) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.9172(11) 1.0463(4) 0.8564(11) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.972526 1.075568 0.883121 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5972(9) 0.9853(4) 0.4264(10) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.560564 1.010663 0.361736 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5412(10) 0.9291(5) 0.4107(9) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.4549(10) 0.9142(5) 0.2961(10) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.436571 0.939635 0.229966 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3961(11) 0.8642(5) 0.2761(11) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.338005 0.856051 0.198075 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4231(10) 0.8252(5) 0.3728(10) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.386114 0.790013 0.359258 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5051(9) 0.8394(4) 0.4887(9) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.5680(9) 0.8907(4) 0.5129(8) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.5989(11) 0.9127(5) 1.0681(11) 0.085(4) Uani 1 1 d . . . . .
H19A H 0.564975 0.875546 1.051493 0.127 Uiso 1 1 calc R U . . .
H19B H 0.649552 0.915779 1.154984 0.127 Uiso 1 1 calc R U . . .
H19C H 0.535692 0.940135 1.048425 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4720(11) 0.7553(4) 0.5838(10) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.502712 0.735303 0.661817 0.115 Uiso 1 1 calc R U . . .
H20B H 0.389156 0.764438 0.564176 0.115 Uiso 1 1 calc R U . . .
H20C H 0.479289 0.732145 0.518551 0.115 Uiso 1 1 calc R U . . .
C21 C 0.7314(15) 0.6980(8) 0.8700(17) 0.138(6) Uani 1 1 d . . . . .
H21A H 0.763444 0.667115 0.838324 0.208 Uiso 1 1 calc R U . . .
H21B H 0.774263 0.701261 0.958736 0.208 Uiso 1 1 calc R U . . .
H21C H 0.648024 0.691293 0.853223 0.208 Uiso 1 1 calc R U . . .
C22 C 0.9148(10) 0.8543(4) 0.6859(11) 0.064(3) Uani 1 1 d . . . . .
C23 C 1.0038(12) 0.8172(5) 0.6643(14) 0.097(5) Uani 1 1 d . . . . .
H23A H 1.038748 0.836462 0.612793 0.146 Uiso 1 1 calc R U . . .
H23B H 1.065465 0.807742 0.743141 0.146 Uiso 1 1 calc R U . . .
H23C H 0.965018 0.783380 0.622990 0.146 Uiso 1 1 calc R U . . .
C8A C 0.991(4) 1.040(2) 0.693(2) 0.084(5) Uani 0.608(15) 1 d D U P A 1
H8A1 H 1.062461 1.055989 0.755499 0.100 Uiso 0.608(15) 1 calc R U P A 1
H8A2 H 1.015124 1.006577 0.659836 0.100 Uiso 0.608(15) 1 calc R U P A 1
C9A C 0.9447(18) 1.0803(8) 0.592(2) 0.101(7) Uani 0.608(15) 1 d D . P A 1
H9A1 H 1.008173 1.089041 0.562409 0.121 Uiso 0.608(15) 1 calc R U P A 1
H9A2 H 0.925977 1.114759 0.626735 0.121 Uiso 0.608(15) 1 calc R U P A 1
C10A C 0.8327(17) 1.0629(12) 0.4788(19) 0.078(6) Uani 0.608(15) 1 d D U P A 1
H10A H 0.821038 1.090445 0.412900 0.094 Uiso 0.608(15) 1 calc R U P A 1
H10B H 0.849165 1.026946 0.448275 0.094 Uiso 0.608(15) 1 calc R U P A 1
C11A C 0.7161(14) 1.0575(6) 0.5001(18) 0.047(4) Uani 0.608(15) 1 d D U P A 1
H11A H 0.722305 1.079027 0.573979 0.056 Uiso 0.608(15) 1 calc R U P A 1
H11B H 0.651890 1.073859 0.429228 0.056 Uiso 0.608(15) 1 calc R U P A 1
C8B C 1.002(6) 1.045(4) 0.710(4) 0.084(5) Uani 0.392(15) 1 d D . P A 2
H8B1 H 1.017818 1.084091 0.732143 0.100 Uiso 0.392(15) 1 calc R U P A 2
H8B2 H 1.076568 1.023682 0.747209 0.100 Uiso 0.392(15) 1 calc R U P A 2
C9B C 0.953(3) 1.0374(12) 0.576(3) 0.101(7) Uani 0.392(15) 1 d D . P A 2
H9B1 H 0.925566 0.998713 0.558475 0.121 Uiso 0.392(15) 1 calc R U P A 2
H9B2 H 1.017075 1.042774 0.545668 0.121 Uiso 0.392(15) 1 calc R U P A 2
C10B C 0.849(2) 1.0763(18) 0.502(3) 0.078(6) Uani 0.392(15) 1 d D . P A 2
H10C H 0.878211 1.114856 0.515865 0.094 Uiso 0.392(15) 1 calc R U P A 2
H10D H 0.827711 1.068102 0.413967 0.094 Uiso 0.392(15) 1 calc R U P A 2
C11B C 0.737(2) 1.0730(11) 0.531(3) 0.047(4) Uani 0.392(15) 1 d D . P A 2
H11C H 0.675131 1.097046 0.474216 0.056 Uiso 0.392(15) 1 calc R U P A 2
H11D H 0.753320 1.085866 0.616027 0.056 Uiso 0.392(15) 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
Nd1 O12 2.410(8) . ?
Nd1 O2 2.414(6) . ?
Nd1 O3 2.422(6) . ?
Nd1 O13 2.520(7) . ?
Nd1 O6 2.547(7) . ?
Nd1 O9 2.563(8) . ?
Nd1 O5 2.641(8) . ?
Nd1 O8 2.667(7) . ?
Nd1 O1 2.749(7) . ?
Nd1 O4 2.775(7) . ?
Nd1 N3 3.001(11) . ?
Nd1 Zn1 3.4977(14) . ?
Zn1 O11 1.987(7) . ?
Zn1 O2 2.052(7) . ?
Zn1 N1 2.063(9) . ?
Zn1 N2 2.072(8) . ?
Zn1 O3 2.075(7) . ?
O1 C2 1.402(12) . ?
O1 C19 1.432(12) . ?
O2 C1 1.320(11) . ?
O3 C18 1.326(11) . ?
O4 C17 1.376(11) . ?
O4 C20 1.420(11) . ?
O12 C22 1.252(13) . ?
O11 C22 1.270(11) . ?
O9 N4 1.269(12) . ?
O8 N4 1.253(11) . ?
O10 N4 1.210(11) . ?
O6 N3 1.282(11) . ?
O5 N3 1.250(11) . ?
O7 N3 1.197(12) . ?
O13 C21 1.362(18) . ?
N1 C7 1.261(13) . ?
N1 C8A 1.48(5) . ?
N1 C8B 1.49(7) . ?
N2 C12 1.262(12) . ?
N2 C11A 1.343(17) . ?
N2 C11B 1.73(3) . ?
C1 C6 1.389(13) . ?
C1 C2 1.420(15) . ?
C2 C3 1.351(14) . ?
C3 C4 1.341(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.464(15) . ?
C7 H7 0.9300 . ?
C12 C13 1.471(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(14) . ?
C13 C18 1.426(13) . ?
C14 C15 1.354(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.474(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8A C9A 1.44(3) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.54(2) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.515(17) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C8B C9B 1.44(3) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.53(3) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.51(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Nd1 O2 79.4(2) . . ?
O12 Nd1 O3 73.7(2) . . ?
O2 Nd1 O3 64.5(2) . . ?
O12 Nd1 O13 68.3(2) . . ?
O2 Nd1 O13 144.5(3) . . ?
O3 Nd1 O13 117.0(2) . . ?
O12 Nd1 O6 145.6(3) . . ?
O2 Nd1 O6 134.6(2) . . ?
O3 Nd1 O6 112.8(2) . . ?
O13 Nd1 O6 79.6(2) . . ?
O12 Nd1 O9 74.0(3) . . ?
O2 Nd1 O9 75.7(2) . . ?
O3 Nd1 O9 132.2(2) . . ?
O13 Nd1 O9 81.4(2) . . ?
O6 Nd1 O9 113.9(2) . . ?
O12 Nd1 O5 147.0(3) . . ?
O2 Nd1 O5 91.0(2) . . ?
O3 Nd1 O5 73.7(3) . . ?
O13 Nd1 O5 124.2(3) . . ?
O6 Nd1 O5 49.4(2) . . ?
O9 Nd1 O5 134.3(3) . . ?
O12 Nd1 O8 112.0(2) . . ?
O2 Nd1 O8 110.6(2) . . ?
O3 Nd1 O8 172.2(2) . . ?
O13 Nd1 O8 70.6(2) . . ?
O6 Nd1 O8 65.8(2) . . ?
O9 Nd1 O8 48.1(2) . . ?
O5 Nd1 O8 101.0(3) . . ?
O12 Nd1 O1 130.7(3) . . ?
O2 Nd1 O1 59.3(2) . . ?
O3 Nd1 O1 106.8(2) . . ?
O13 Nd1 O1 136.1(2) . . ?
O6 Nd1 O1 81.3(2) . . ?
O9 Nd1 O1 70.9(2) . . ?
O5 Nd1 O1 64.9(2) . . ?
O8 Nd1 O1 65.5(2) . . ?
O12 Nd1 O4 90.0(3) . . ?
O2 Nd1 O4 123.6(2) . . ?
O3 Nd1 O4 59.4(2) . . ?
O13 Nd1 O4 72.1(2) . . ?
O6 Nd1 O4 68.1(2) . . ?
O9 Nd1 O4 152.8(2) . . ?
O5 Nd1 O4 69.1(2) . . ?
O8 Nd1 O4 124.4(2) . . ?
O1 Nd1 O4 134.0(2) . . ?
O12 Nd1 N3 154.3(3) . . ?
O2 Nd1 N3 114.0(3) . . ?
O3 Nd1 N3 91.9(3) . . ?
O13 Nd1 N3 101.5(3) . . ?
O6 Nd1 N3 25.0(2) . . ?
O9 Nd1 N3 129.3(3) . . ?
O5 Nd1 N3 24.6(2) . . ?
O8 Nd1 N3 84.7(3) . . ?
O1 Nd1 N3 73.4(2) . . ?
O4 Nd1 N3 64.3(2) . . ?
O12 Nd1 Zn1 59.18(17) . . ?
O2 Nd1 Zn1 34.90(17) . . ?
O3 Nd1 Zn1 35.50(16) . . ?
O13 Nd1 Zn1 125.34(18) . . ?
O6 Nd1 Zn1 143.72(18) . . ?
O9 Nd1 Zn1 97.13(16) . . ?
O5 Nd1 Zn1 95.47(19) . . ?
O8 Nd1 Zn1 142.27(18) . . ?
O1 Nd1 Zn1 92.11(16) . . ?
O4 Nd1 Zn1 93.11(14) . . ?
N3 Nd1 Zn1 119.1(2) . . ?
O11 Zn1 O2 111.8(3) . . ?
O11 Zn1 N1 99.4(3) . . ?
O2 Zn1 N1 88.0(3) . . ?
O11 Zn1 N2 113.7(3) . . ?
O2 Zn1 N2 132.8(3) . . ?
N1 Zn1 N2 96.4(3) . . ?
O11 Zn1 O3 95.2(3) . . ?
O2 Zn1 O3 77.4(3) . . ?
N1 Zn1 O3 162.3(3) . . ?
N2 Zn1 O3 86.7(3) . . ?
O11 Zn1 Nd1 88.6(2) . . ?
O2 Zn1 Nd1 42.30(17) . . ?
N1 Zn1 Nd1 127.5(3) . . ?
N2 Zn1 Nd1 127.5(2) . . ?
O3 Zn1 Nd1 42.67(17) . . ?
C2 O1 C19 115.6(8) . . ?
C2 O1 Nd1 118.4(6) . . ?
C19 O1 Nd1 126.0(6) . . ?
C1 O2 Zn1 123.8(6) . . ?
C1 O2 Nd1 131.8(6) . . ?
Zn1 O2 Nd1 102.8(3) . . ?
C18 O3 Zn1 127.5(6) . . ?
C18 O3 Nd1 128.9(6) . . ?
Zn1 O3 Nd1 101.8(3) . . ?
C17 O4 C20 116.4(8) . . ?
C17 O4 Nd1 118.5(5) . . ?
C20 O4 Nd1 123.8(6) . . ?
C22 O12 Nd1 145.7(7) . . ?
C22 O11 Zn1 120.9(7) . . ?
N4 O9 Nd1 100.5(6) . . ?
N4 O8 Nd1 95.8(6) . . ?
N3 O6 Nd1 97.7(6) . . ?
N3 O5 Nd1 94.0(6) . . ?
C21 O13 Nd1 137.9(9) . . ?
C7 N1 C8A 119(2) . . ?
C7 N1 C8B 111(3) . . ?
C7 N1 Zn1 124.0(8) . . ?
C8A N1 Zn1 116.7(19) . . ?
C8B N1 Zn1 125(3) . . ?
C12 N2 C11A 114.3(11) . . ?
C12 N2 C11B 125.2(12) . . ?
C12 N2 Zn1 125.2(7) . . ?
C11A N2 Zn1 120.5(10) . . ?
C11B N2 Zn1 109.4(11) . . ?
O7 N3 O5 124.1(11) . . ?
O7 N3 O6 117.7(11) . . ?
O5 N3 O6 118.1(10) . . ?
O7 N3 Nd1 169.3(8) . . ?
O5 N3 Nd1 61.4(6) . . ?
O6 N3 Nd1 57.3(5) . . ?
O10 N4 O8 120.4(11) . . ?
O10 N4 O9 124.1(11) . . ?
O8 N4 O9 115.4(9) . . ?
O2 C1 C6 125.0(9) . . ?
O2 C1 C2 117.3(9) . . ?
C6 C1 C2 117.7(9) . . ?
C3 C2 O1 124.4(11) . . ?
C3 C2 C1 123.0(11) . . ?
O1 C2 C1 112.6(8) . . ?
C4 C3 C2 118.6(12) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.1(11) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 122.0(12) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.5(12) . . ?
C1 C6 C7 121.9(9) . . ?
C5 C6 C7 120.6(11) . . ?
N1 C7 C6 128.3(10) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N2 C12 C13 129.3(9) . . ?
N2 C12 H12 115.4 . . ?
C13 C12 H12 115.4 . . ?
C14 C13 C18 118.8(10) . . ?
C14 C13 C12 119.5(10) . . ?
C18 C13 C12 121.6(9) . . ?
C15 C14 C13 122.8(10) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 119.7(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.9(11) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 O4 125.5(9) . . ?
C16 C17 C18 123.0(9) . . ?
O4 C17 C18 111.5(8) . . ?
O3 C18 C17 121.0(8) . . ?
O3 C18 C13 122.3(9) . . ?
C17 C18 C13 116.7(9) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O13 C21 H21A 109.5 . . ?
O13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 O11 124.1(10) . . ?
O12 C22 C23 118.0(10) . . ?
O11 C22 C23 117.9(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9A C8A N1 117(3) . . ?
C9A C8A H8A1 108.0 . . ?
N1 C8A H8A1 108.0 . . ?
C9A C8A H8A2 108.0 . . ?
N1 C8A H8A2 108.0 . . ?
H8A1 C8A H8A2 107.2 . . ?
C8A C9A C10A 117(2) . . ?
C8A C9A H9A1 108.0 . . ?
C10A C9A H9A1 108.0 . . ?
C8A C9A H9A2 108.0 . . ?
C10A C9A H9A2 108.0 . . ?
H9A1 C9A H9A2 107.2 . . ?
C11A C10A C9A 116.9(16) . . ?
C11A C10A H10A 108.1 . . ?
C9A C10A H10A 108.1 . . ?
C11A C10A H10B 108.1 . . ?
C9A C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
N2 C11A C10A 113.2(15) . . ?
N2 C11A H11A 108.9 . . ?
C10A C11A H11A 108.9 . . ?
N2 C11A H11B 108.9 . . ?
C10A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C9B C8B N1 106(4) . . ?
C9B C8B H8B1 110.6 . . ?
N1 C8B H8B1 110.6 . . ?
C9B C8B H8B2 110.6 . . ?
N1 C8B H8B2 110.6 . . ?
H8B1 C8B H8B2 108.7 . . ?
C8B C9B C10B 117(3) . . ?
C8B C9B H9B1 108.1 . . ?
C10B C9B H9B1 108.1 . . ?
C8B C9B H9B2 108.1 . . ?
C10B C9B H9B2 108.1 . . ?
H9B1 C9B H9B2 107.3 . . ?
C11B C10B C9B 117(2) . . ?
C11B C10B H10C 108.0 . . ?
C9B C10B H10C 108.0 . . ?
C11B C10B H10D 108.0 . . ?
C9B C10B H10D 108.0 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B N2 109(2) . . ?
C10B C11B H11C 109.9 . . ?
N2 C11B H11C 109.9 . . ?
C10B C11B H11D 109.9 . . ?
N2 C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.157




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

data_Zn-Dy
_database_code_depnum_ccdc_archive 'CCDC 1918470'
loop_
_audit_author_name
_audit_author_address
'Dr. Sailaja S. Sunkari'
;Professor
India
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 Dy2 N8 O24 Zn2'
_chemical_formula_weight         1530.66

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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.832(3)
_cell_length_b                   15.148(2)
_cell_length_c                   20.585(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.1160(10)
_cell_angle_gamma                90
_cell_volume                     5436.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15445
_cell_measurement_theta_min      3.0157
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       block
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       'Ω SCANS'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            40042
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        12.500
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.876
_reflns_number_total             12234
_reflns_number_gt                10836
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  ORTEP-III)
_refine_special_details          'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+5.0158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12234
_refine_ls_number_parameters     727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78760(2) 0.70352(2) 0.29015(2) 0.01553(5) Uani 1 1 d . . . . .
Dy2 Dy 1.21235(2) 0.96491(2) 0.20899(2) 0.01594(6) Uani 1 1 d . . . . .
Zn1 Zn 0.70621(2) 0.82787(2) 0.39606(2) 0.01456(8) Uani 1 1 d . . . . .
Zn2 Zn 1.31043(2) 1.07897(2) 0.10944(2) 0.01486(8) Uani 1 1 d . . . . .
O1 O 0.72793(14) 0.69671(15) 0.37706(12) 0.0202(5) Uani 1 1 d . . . . .
O2 O 0.79839(13) 0.83214(15) 0.35131(11) 0.0184(5) Uani 1 1 d . . . . .
O4 O 0.91143(14) 0.78794(16) 0.30063(13) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.73203(14) 0.55557(15) 0.30867(11) 0.0189(5) Uani 1 1 d . . . . .
O13 O 1.21071(13) 1.08896(15) 0.14383(11) 0.0180(5) Uani 1 1 d . . . . .
O14 O 1.28315(14) 0.95082(15) 0.12963(12) 0.0199(5) Uani 1 1 d . . . . .
O15 O 1.08770(13) 1.05753(16) 0.18463(12) 0.0210(5) Uani 1 1 d . . . . .
O16 O 1.27091(14) 0.81390(15) 0.19959(12) 0.0208(5) Uani 1 1 d . . . . .
O5 O 0.88386(14) 0.63375(17) 0.37682(12) 0.0250(5) Uani 1 1 d . . . . .
O7 O 0.88211(14) 0.59324(17) 0.27545(13) 0.0255(5) Uani 1 1 d . . . . .
O6 O 0.95449(18) 0.5218(2) 0.35856(18) 0.0436(8) Uani 1 1 d . . . . .
O10 O 0.74488(17) 0.64095(17) 0.17754(12) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.80008(15) 0.76840(17) 0.18421(12) 0.0257(5) Uani 1 1 d . . . . .
O9 O 0.7493(2) 0.71385(19) 0.08728(13) 0.0403(8) Uani 1 1 d . . . . .
O12 O 0.66929(15) 0.76658(19) 0.24809(12) 0.0295(6) Uani 1 1 d . . . . .
O11 O 0.61440(13) 0.83526(17) 0.32254(12) 0.0246(5) Uani 1 1 d . . . . .
O19 O 1.24279(15) 0.90234(17) 0.32460(12) 0.0263(5) Uani 1 1 d . . . . .
O17 O 1.17662(14) 1.02271(16) 0.30857(12) 0.0230(5) Uani 1 1 d . . . . .
O18 O 1.20646(18) 0.96656(19) 0.40814(13) 0.0330(6) Uani 1 1 d . . . . .
O20 O 1.11413(15) 0.85851(18) 0.22338(13) 0.0280(6) Uani 1 1 d . . . . .
O22 O 1.12128(15) 0.88964(18) 0.12195(13) 0.0290(6) Uani 1 1 d . . . . .
O21 O 1.0495(2) 0.7800(3) 0.14184(19) 0.0606(11) Uani 1 1 d . . . . .
O23 O 1.39322(13) 1.08863(17) 0.19167(12) 0.0230(5) Uani 1 1 d . . . . .
O24 O 1.32545(14) 1.02722(18) 0.25979(12) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.67912(16) 0.78470(18) 0.48305(13) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.73093(16) 0.95775(18) 0.42465(14) 0.0182(5) Uani 1 1 d . . . . .
N5 N 1.29583(15) 1.20818(17) 0.07722(13) 0.0167(5) Uani 1 1 d . . . . .
N6 N 1.34188(15) 1.03076(18) 0.02556(13) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.90853(17) 0.5813(2) 0.33720(16) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.76411(19) 0.70803(19) 0.14768(15) 0.0253(6) Uani 1 1 d . . . . .
N8 N 1.09312(19) 0.8410(2) 0.16189(17) 0.0327(8) Uani 1 1 d . . . . .
N7 N 1.20951(16) 0.96322(18) 0.34946(14) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.85955(17) 0.8828(2) 0.36881(16) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.92460(18) 0.8607(2) 0.34172(16) 0.0185(6) Uani 1 1 d . . . . .
C3 C 0.99019(19) 0.9102(2) 0.35490(18) 0.0245(7) Uani 1 1 d . . . . .
H3 H 1.031753 0.894715 0.336524 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9944(2) 0.9840(3) 0.3961(2) 0.0320(8) Uani 1 1 d . . . . .
H4 H 1.039288 1.017079 0.406017 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9323(2) 1.0078(3) 0.42194(19) 0.0288(8) Uani 1 1 d . . . . .
H5 H 0.935503 1.057814 0.448610 0.035 Uiso 1 1 calc R U . . .
C6 C 0.86362(18) 0.9581(2) 0.40894(16) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.79710(18) 0.9943(2) 0.43089(15) 0.0186(6) Uani 1 1 d . . . . .
H7 H 0.803274 1.049320 0.451421 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6705(2) 1.0153(2) 0.44188(18) 0.0236(7) Uani 1 1 d . . . . .
H8A H 0.653859 1.057262 0.406150 0.028 Uiso 1 1 calc R U . . .
H8B H 0.692212 1.048538 0.481678 0.028 Uiso 1 1 calc R U . . .
C9 C 0.60082(19) 0.9637(2) 0.45362(17) 0.0222(7) Uani 1 1 d . . . . .
H9A H 0.558171 1.004405 0.450317 0.027 Uiso 1 1 calc R U . . .
H9B H 0.586801 0.920658 0.418289 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6116(2) 0.9157(2) 0.52004(17) 0.0227(7) Uani 1 1 d . . . . .
H10A H 0.564762 0.883677 0.521189 0.027 Uiso 1 1 calc R U . . .
H10B H 0.618452 0.959522 0.555138 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6786(2) 0.8509(2) 0.53551(16) 0.0223(7) Uani 1 1 d . . . . .
H11A H 0.726151 0.884021 0.542565 0.027 Uiso 1 1 calc R U . . .
H11B H 0.676804 0.820439 0.576600 0.027 Uiso 1 1 calc R U . . .
C12 C 0.66349(19) 0.7053(2) 0.49581(16) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.649437 0.696235 0.536331 0.023 Uiso 1 1 calc R U . . .
C13 C 0.66480(18) 0.6266(2) 0.45508(16) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.6358(2) 0.5471(2) 0.47541(18) 0.0244(7) Uani 1 1 d . . . . .
H14 H 0.614214 0.546837 0.512782 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6389(2) 0.4700(2) 0.44093(18) 0.0245(7) Uani 1 1 d . . . . .
H15 H 0.619996 0.418050 0.455478 0.029 Uiso 1 1 calc R U . . .
C16 C 0.67054(19) 0.4690(2) 0.38379(17) 0.0200(7) Uani 1 1 d . . . . .
H16 H 0.672114 0.416929 0.360178 0.024 Uiso 1 1 calc R U . . .
C17 C 0.69895(18) 0.5458(2) 0.36344(16) 0.0165(6) Uani 1 1 d . . . . .
C18 C 0.69749(17) 0.6259(2) 0.39848(15) 0.0167(6) Uani 1 1 d . . . . .
C19 C 0.7356(2) 0.4768(2) 0.26976(17) 0.0237(7) Uani 1 1 d . . . . .
H19A H 0.761268 0.430841 0.298057 0.036 Uiso 1 1 calc R U . . .
H19B H 0.763434 0.489266 0.235618 0.036 Uiso 1 1 calc R U . . .
H19C H 0.684579 0.458057 0.249768 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9675(2) 0.7721(3) 0.2600(2) 0.0318(9) Uani 1 1 d . . . . .
H20A H 0.973222 0.824394 0.235194 0.048 Uiso 1 1 calc R U . . .
H20B H 0.950370 0.724315 0.229883 0.048 Uiso 1 1 calc R U . . .
H20C H 1.015867 0.757023 0.288084 0.048 Uiso 1 1 calc R U . . .
C21 C 1.15412(17) 1.1448(2) 0.12202(15) 0.0160(6) Uani 1 1 d . . . . .
C22 C 1.08445(18) 1.1304(2) 0.14341(17) 0.0206(7) Uani 1 1 d . . . . .
C23 C 1.0231(2) 1.1862(3) 0.1265(2) 0.0372(10) Uani 1 1 d . . . . .
H23 H 0.978099 1.175387 0.141269 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0288(2) 1.2599(3) 0.0866(3) 0.0534(14) Uani 1 1 d . . . . .
H24 H 0.987335 1.297934 0.074271 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0963(2) 1.2757(3) 0.0657(2) 0.0394(10) Uani 1 1 d . . . . .
H25 H 1.099584 1.324829 0.039358 0.047 Uiso 1 1 calc R U . . .
C26 C 1.15998(19) 1.2195(2) 0.08324(17) 0.0205(6) Uani 1 1 d . . . . .
C27 C 1.23116(18) 1.2489(2) 0.06585(16) 0.0180(6) Uani 1 1 d . . . . .
H27 H 1.229573 1.302956 0.044183 0.022 Uiso 1 1 calc R U . . .
C28 C 1.36209(19) 1.2584(2) 0.06364(18) 0.0214(7) Uani 1 1 d . . . . .
H28A H 1.378766 1.300316 0.099353 0.026 Uiso 1 1 calc R U . . .
H28B H 1.345719 1.291645 0.022866 0.026 Uiso 1 1 calc R U . . .
C29 C 1.42968(18) 1.2005(2) 0.05705(17) 0.0213(7) Uani 1 1 d . . . . .
H29A H 1.475074 1.237325 0.062669 0.026 Uiso 1 1 calc R U . . .
H29B H 1.438143 1.157879 0.093035 0.026 Uiso 1 1 calc R U . . .
C30 C 1.4214(2) 1.1508(2) -0.00799(18) 0.0243(7) Uani 1 1 d . . . . .
H30A H 1.465907 1.113033 -0.005317 0.029 Uiso 1 1 calc R U . . .
H30B H 1.421763 1.193252 -0.043200 0.029 Uiso 1 1 calc R U . . .
C31 C 1.3491(2) 1.0938(2) -0.02733(16) 0.0211(7) Uani 1 1 d . . . . .
H31A H 1.304276 1.131756 -0.036344 0.025 Uiso 1 1 calc R U . . .
H31B H 1.350783 1.061516 -0.067695 0.025 Uiso 1 1 calc R U . . .
C32 C 1.35676(18) 0.9500(2) 0.01526(16) 0.0186(6) Uani 1 1 d . . . . .
H32 H 1.372488 0.937955 -0.024133 0.022 Uiso 1 1 calc R U . . .
C33 C 1.35189(17) 0.8747(2) 0.05817(16) 0.0168(6) Uani 1 1 d . . . . .
C34 C 1.3806(2) 0.7930(2) 0.04095(19) 0.0237(7) Uani 1 1 d . . . . .
H34 H 1.402664 0.789465 0.003932 0.028 Uiso 1 1 calc R U . . .
C35 C 1.3762(2) 0.7188(2) 0.07832(19) 0.0240(7) Uani 1 1 d . . . . .
H35 H 1.396576 0.665801 0.067227 0.029 Uiso 1 1 calc R U . . .
C36 C 1.34093(19) 0.7227(2) 0.13321(17) 0.0212(7) Uani 1 1 d . . . . .
H36 H 1.338506 0.672650 0.158860 0.025 Uiso 1 1 calc R U . . .
C37 C 1.31020(18) 0.8008(2) 0.14859(16) 0.0178(6) Uani 1 1 d . . . . .
C38 C 1.31553(17) 0.8787(2) 0.11198(15) 0.0159(6) Uani 1 1 d . . . . .
C39 C 1.2619(2) 0.7362(2) 0.23806(18) 0.0276(8) Uani 1 1 d . . . . .
H39A H 1.237179 0.690542 0.208904 0.041 Uiso 1 1 calc R U . . .
H39B H 1.231074 0.750470 0.269667 0.041 Uiso 1 1 calc R U . . .
H39C H 1.311350 0.716040 0.261135 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0211(2) 1.0438(3) 0.2129(2) 0.0333(9) Uani 1 1 d . . . . .
H40A H 1.011410 1.096101 0.236178 0.050 Uiso 1 1 calc R U . . .
H40B H 1.030172 0.995010 0.243235 0.050 Uiso 1 1 calc R U . . .
H40C H 0.977520 1.031332 0.178014 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6134(2) 0.8032(3) 0.26580(18) 0.0254(7) Uani 1 1 d . . . . .
C42 C 0.5385(2) 0.8119(4) 0.2144(2) 0.0454(12) Uani 1 1 d . . . . .
H42A H 0.537421 0.867875 0.192309 0.068 Uiso 1 1 calc R U . . .
H42B H 0.495998 0.808151 0.236132 0.068 Uiso 1 1 calc R U . . .
H42C H 0.535066 0.765235 0.182347 0.068 Uiso 1 1 calc R U . . .
C43 C 1.38710(19) 1.0557(2) 0.24639(17) 0.0229(7) Uani 1 1 d . . . . .
C44 C 1.4586(2) 1.0520(3) 0.30106(19) 0.0370(10) Uani 1 1 d . . . . .
H44A H 1.503144 1.050456 0.281705 0.056 Uiso 1 1 calc R U . . .
H44B H 1.457368 0.999978 0.327388 0.056 Uiso 1 1 calc R U . . .
H44C H 1.460774 1.103389 0.328723 0.056 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 2.268(2) . ?
Dy1 O2 2.306(2) . ?
Dy1 O12 2.312(3) . ?
Dy1 O7 2.436(2) . ?
Dy1 O5 2.441(3) . ?
Dy1 O8 2.444(2) . ?
Dy1 O10 2.472(3) . ?
Dy1 O3 2.512(2) . ?
Dy1 O4 2.521(2) . ?
Dy1 N3 2.853(3) . ?
Dy1 N4 2.875(3) . ?
Dy1 Zn1 3.4257(5) . ?
Dy2 O24 2.273(3) . ?
Dy2 O14 2.275(2) . ?
Dy2 O13 2.305(2) . ?
Dy2 O17 2.434(2) . ?
Dy2 O22 2.435(3) . ?
Dy2 O20 2.444(2) . ?
Dy2 O19 2.513(2) . ?
Dy2 O16 2.539(2) . ?
Dy2 O15 2.587(2) . ?
Dy2 N8 2.849(3) . ?
Dy2 N7 2.903(3) . ?
Dy2 Zn2 3.4277(5) . ?
Zn1 O11 1.986(2) . ?
Zn1 O2 2.047(2) . ?
Zn1 N1 2.057(3) . ?
Zn1 N2 2.074(3) . ?
Zn1 O1 2.077(2) . ?
Zn2 O23 2.004(2) . ?
Zn2 O13 2.053(2) . ?
Zn2 N6 2.058(3) . ?
Zn2 O14 2.065(2) . ?
Zn2 N5 2.065(3) . ?
O1 C18 1.319(4) . ?
O2 C1 1.320(4) . ?
O4 C2 1.379(4) . ?
O4 C20 1.451(4) . ?
O3 C17 1.386(4) . ?
O3 C19 1.446(4) . ?
O13 C21 1.322(4) . ?
O14 C38 1.322(4) . ?
O15 C22 1.386(4) . ?
O15 C40 1.442(4) . ?
O16 C37 1.393(4) . ?
O16 C39 1.446(4) . ?
O5 N3 1.281(4) . ?
O7 N3 1.273(4) . ?
O6 N3 1.235(4) . ?
O10 N4 1.271(4) . ?
O8 N4 1.269(4) . ?
O9 N4 1.219(4) . ?
O12 C41 1.259(4) . ?
O11 C41 1.262(4) . ?
O19 N7 1.262(4) . ?
O17 N7 1.287(4) . ?
O18 N7 1.222(4) . ?
O20 N8 1.270(4) . ?
O22 N8 1.282(4) . ?
O21 N8 1.223(4) . ?
O23 C43 1.257(4) . ?
O24 C43 1.264(4) . ?
N1 C12 1.275(4) . ?
N1 C11 1.476(4) . ?
N2 C7 1.285(4) . ?
N2 C8 1.486(4) . ?
N5 C27 1.285(4) . ?
N5 C28 1.480(4) . ?
N6 C32 1.279(4) . ?
N6 C31 1.474(4) . ?
C1 C6 1.401(5) . ?
C1 C2 1.428(4) . ?
C2 C3 1.367(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.530(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.527(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.460(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(4) . ?
C13 C18 1.408(4) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.401(4) . ?
C21 C22 1.420(4) . ?
C22 C23 1.369(5) . ?
C23 C24 1.402(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.459(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.519(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.534(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.456(4) . ?
C32 H32 0.9300 . ?
C33 C38 1.397(4) . ?
C33 C34 1.412(4) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.525(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.515(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 66.85(8) . . ?
O1 Dy1 O12 76.81(9) . . ?
O2 Dy1 O12 79.65(9) . . ?
O1 Dy1 O7 121.21(9) . . ?
O2 Dy1 O7 131.80(8) . . ?
O12 Dy1 O7 146.85(9) . . ?
O1 Dy1 O5 77.18(9) . . ?
O2 Dy1 O5 90.08(9) . . ?
O12 Dy1 O5 153.99(8) . . ?
O7 Dy1 O5 52.80(8) . . ?
O1 Dy1 O8 150.20(9) . . ?
O2 Dy1 O8 97.74(8) . . ?
O12 Dy1 O8 75.32(9) . . ?
O7 Dy1 O8 88.28(9) . . ?
O5 Dy1 O8 130.11(8) . . ?
O1 Dy1 O10 128.25(9) . . ?
O2 Dy1 O10 144.09(9) . . ?
O12 Dy1 O10 74.33(10) . . ?
O7 Dy1 O10 72.88(9) . . ?
O5 Dy1 O10 123.39(9) . . ?
O8 Dy1 O10 52.08(8) . . ?
O1 Dy1 O3 64.80(8) . . ?
O2 Dy1 O3 131.41(7) . . ?
O12 Dy1 O3 93.86(9) . . ?
O7 Dy1 O3 73.28(8) . . ?
O5 Dy1 O3 75.06(8) . . ?
O8 Dy1 O3 127.36(8) . . ?
O10 Dy1 O3 75.31(8) . . ?
O1 Dy1 O4 120.21(8) . . ?
O2 Dy1 O4 63.48(8) . . ?
O12 Dy1 O4 122.44(9) . . ?
O7 Dy1 O4 75.06(8) . . ?
O5 Dy1 O4 71.84(8) . . ?
O8 Dy1 O4 68.30(9) . . ?
O10 Dy1 O4 111.51(9) . . ?
O3 Dy1 O4 143.70(8) . . ?
O1 Dy1 N3 98.57(9) . . ?
O2 Dy1 N3 113.11(9) . . ?
O12 Dy1 N3 163.83(9) . . ?
O7 Dy1 N3 26.36(8) . . ?
O5 Dy1 N3 26.57(8) . . ?
O8 Dy1 N3 111.10(9) . . ?
O10 Dy1 N3 97.57(9) . . ?
O3 Dy1 N3 70.34(8) . . ?
O4 Dy1 N3 73.39(8) . . ?
O1 Dy1 N4 144.47(9) . . ?
O2 Dy1 N4 120.97(8) . . ?
O12 Dy1 N4 71.46(9) . . ?
O7 Dy1 N4 81.14(8) . . ?
O5 Dy1 N4 133.26(8) . . ?
O8 Dy1 N4 26.03(9) . . ?
O10 Dy1 N4 26.14(8) . . ?
O3 Dy1 N4 101.44(8) . . ?
O4 Dy1 N4 90.73(9) . . ?
N3 Dy1 N4 107.43(9) . . ?
O1 Dy1 Zn1 36.04(6) . . ?
O2 Dy1 Zn1 35.50(5) . . ?
O12 Dy1 Zn1 62.35(6) . . ?
O7 Dy1 Zn1 148.49(6) . . ?
O5 Dy1 Zn1 95.73(6) . . ?
O8 Dy1 Zn1 118.47(6) . . ?
O10 Dy1 Zn1 135.99(7) . . ?
O3 Dy1 Zn1 99.25(5) . . ?
O4 Dy1 Zn1 98.46(5) . . ?
N3 Dy1 Zn1 122.13(6) . . ?
N4 Dy1 Zn1 130.21(6) . . ?
O24 Dy2 O14 78.27(9) . . ?
O24 Dy2 O13 80.26(9) . . ?
O14 Dy2 O13 66.41(8) . . ?
O24 Dy2 O17 80.04(9) . . ?
O14 Dy2 O17 157.16(9) . . ?
O13 Dy2 O17 102.90(8) . . ?
O24 Dy2 O22 157.44(8) . . ?
O14 Dy2 O22 79.19(9) . . ?
O13 Dy2 O22 91.63(9) . . ?
O17 Dy2 O22 122.43(8) . . ?
O24 Dy2 O20 143.86(9) . . ?
O14 Dy2 O20 123.04(9) . . ?
O13 Dy2 O20 133.33(9) . . ?
O17 Dy2 O20 79.29(8) . . ?
O22 Dy2 O20 52.83(8) . . ?
O24 Dy2 O19 74.13(9) . . ?
O14 Dy2 O19 127.06(8) . . ?
O13 Dy2 O19 146.34(8) . . ?
O17 Dy2 O19 51.74(8) . . ?
O22 Dy2 O19 119.90(9) . . ?
O20 Dy2 O19 69.78(9) . . ?
O24 Dy2 O16 94.00(9) . . ?
O14 Dy2 O16 63.99(8) . . ?
O13 Dy2 O16 130.19(7) . . ?
O17 Dy2 O16 124.96(8) . . ?
O22 Dy2 O16 75.13(9) . . ?
O20 Dy2 O16 74.44(8) . . ?
O19 Dy2 O16 73.85(8) . . ?
O24 Dy2 O15 120.48(9) . . ?
O14 Dy2 O15 119.70(8) . . ?
O13 Dy2 O15 62.59(7) . . ?
O17 Dy2 O15 66.54(8) . . ?
O22 Dy2 O15 72.42(9) . . ?
O20 Dy2 O15 76.85(9) . . ?
O19 Dy2 O15 113.21(8) . . ?
O16 Dy2 O15 145.52(8) . . ?
O24 Dy2 N8 163.10(10) . . ?
O14 Dy2 N8 100.42(9) . . ?
O13 Dy2 N8 114.92(10) . . ?
O17 Dy2 N8 102.42(9) . . ?
O22 Dy2 N8 26.63(9) . . ?
O20 Dy2 N8 26.37(9) . . ?
O19 Dy2 N8 94.09(10) . . ?
O16 Dy2 N8 70.74(9) . . ?
O15 Dy2 N8 75.03(9) . . ?
O24 Dy2 N7 75.21(8) . . ?
O14 Dy2 N7 147.46(9) . . ?
O13 Dy2 N7 125.88(8) . . ?
O17 Dy2 N7 26.07(8) . . ?
O22 Dy2 N7 125.50(8) . . ?
O20 Dy2 N7 73.18(8) . . ?
O19 Dy2 N7 25.67(8) . . ?
O16 Dy2 N7 99.29(8) . . ?
O15 Dy2 N7 90.22(8) . . ?
N8 Dy2 N7 99.52(8) . . ?
O24 Dy2 Zn2 63.31(6) . . ?
O14 Dy2 Zn2 35.72(6) . . ?
O13 Dy2 Zn2 35.61(5) . . ?
O17 Dy2 Zn2 125.37(6) . . ?
O22 Dy2 Zn2 98.12(6) . . ?
O20 Dy2 Zn2 150.88(6) . . ?
O19 Dy2 Zn2 136.10(6) . . ?
O16 Dy2 Zn2 97.99(5) . . ?
O15 Dy2 Zn2 97.83(5) . . ?
N8 Dy2 Zn2 124.51(7) . . ?
N7 Dy2 Zn2 135.88(5) . . ?
O11 Zn1 O2 105.48(10) . . ?
O11 Zn1 N1 112.01(11) . . ?
O2 Zn1 N1 139.40(10) . . ?
O11 Zn1 N2 104.77(11) . . ?
O2 Zn1 N2 87.40(10) . . ?
N1 Zn1 N2 97.43(11) . . ?
O11 Zn1 O1 93.84(10) . . ?
O2 Zn1 O1 75.31(9) . . ?
N1 Zn1 O1 86.96(10) . . ?
N2 Zn1 O1 157.49(11) . . ?
O11 Zn1 Dy1 86.43(7) . . ?
O2 Zn1 Dy1 40.85(6) . . ?
N1 Zn1 Dy1 125.98(8) . . ?
N2 Zn1 Dy1 127.51(8) . . ?
O1 Zn1 Dy1 39.96(6) . . ?
O23 Zn2 O13 103.95(10) . . ?
O23 Zn2 N6 116.90(10) . . ?
O13 Zn2 N6 136.37(10) . . ?
O23 Zn2 O14 93.52(10) . . ?
O13 Zn2 O14 75.05(9) . . ?
N6 Zn2 O14 87.28(10) . . ?
O23 Zn2 N5 102.88(11) . . ?
O13 Zn2 N5 88.91(10) . . ?
N6 Zn2 N5 96.03(11) . . ?
O14 Zn2 N5 159.47(10) . . ?
O23 Zn2 Dy2 84.82(7) . . ?
O13 Zn2 Dy2 40.83(6) . . ?
N6 Zn2 Dy2 125.86(8) . . ?
O14 Zn2 Dy2 40.03(6) . . ?
N5 Zn2 Dy2 128.60(8) . . ?
C18 O1 Zn1 127.5(2) . . ?
C18 O1 Dy1 126.51(19) . . ?
Zn1 O1 Dy1 104.00(9) . . ?
C1 O2 Zn1 126.2(2) . . ?
C1 O2 Dy1 127.6(2) . . ?
Zn1 O2 Dy1 103.66(9) . . ?
C2 O4 C20 115.9(3) . . ?
C2 O4 Dy1 119.42(18) . . ?
C20 O4 Dy1 124.3(2) . . ?
C17 O3 C19 116.0(2) . . ?
C17 O3 Dy1 117.86(18) . . ?
C19 O3 Dy1 125.97(18) . . ?
C21 O13 Zn2 125.80(19) . . ?
C21 O13 Dy2 129.45(19) . . ?
Zn2 O13 Dy2 103.56(9) . . ?
C38 O14 Zn2 125.94(19) . . ?
C38 O14 Dy2 127.96(19) . . ?
Zn2 O14 Dy2 104.25(10) . . ?
C22 O15 C40 115.4(3) . . ?
C22 O15 Dy2 118.31(18) . . ?
C40 O15 Dy2 126.2(2) . . ?
C37 O16 C39 115.3(3) . . ?
C37 O16 Dy2 117.77(18) . . ?
C39 O16 Dy2 126.6(2) . . ?
N3 O5 Dy1 94.9(2) . . ?
N3 O7 Dy1 95.41(19) . . ?
N4 O10 Dy1 94.91(19) . . ?
N4 O8 Dy1 96.30(19) . . ?
C41 O12 Dy1 142.1(2) . . ?
C41 O11 Zn1 122.2(2) . . ?
N7 O19 Dy2 94.70(18) . . ?
N7 O17 Dy2 97.75(18) . . ?
N8 O20 Dy2 94.92(19) . . ?
N8 O22 Dy2 95.0(2) . . ?
C43 O23 Zn2 122.7(2) . . ?
C43 O24 Dy2 140.3(2) . . ?
C12 N1 C11 117.1(3) . . ?
C12 N1 Zn1 125.5(2) . . ?
C11 N1 Zn1 117.4(2) . . ?
C7 N2 C8 114.8(3) . . ?
C7 N2 Zn1 125.0(2) . . ?
C8 N2 Zn1 120.2(2) . . ?
C27 N5 C28 116.1(3) . . ?
C27 N5 Zn2 124.1(2) . . ?
C28 N5 Zn2 119.7(2) . . ?
C32 N6 C31 116.4(3) . . ?
C32 N6 Zn2 125.5(2) . . ?
C31 N6 Zn2 118.1(2) . . ?
O6 N3 O7 122.6(3) . . ?
O6 N3 O5 121.1(3) . . ?
O7 N3 O5 116.3(3) . . ?
O6 N3 Dy1 172.8(2) . . ?
O7 N3 Dy1 58.23(16) . . ?
O5 N3 Dy1 58.49(17) . . ?
O9 N4 O8 121.8(3) . . ?
O9 N4 O10 121.9(3) . . ?
O8 N4 O10 116.3(3) . . ?
O9 N4 Dy1 175.0(3) . . ?
O8 N4 Dy1 57.68(16) . . ?
O10 N4 Dy1 58.94(16) . . ?
O21 N8 O20 121.8(3) . . ?
O21 N8 O22 121.7(3) . . ?
O20 N8 O22 116.5(3) . . ?
O21 N8 Dy2 171.6(3) . . ?
O20 N8 Dy2 58.71(17) . . ?
O22 N8 Dy2 58.35(17) . . ?
O18 N7 O19 123.6(3) . . ?
O18 N7 O17 120.6(3) . . ?
O19 N7 O17 115.8(3) . . ?
O18 N7 Dy2 176.7(2) . . ?
O19 N7 Dy2 59.62(16) . . ?
O17 N7 Dy2 56.18(15) . . ?
O2 C1 C6 124.9(3) . . ?
O2 C1 C2 116.7(3) . . ?
C6 C1 C2 118.4(3) . . ?
C3 C2 O4 126.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
O4 C2 C1 112.3(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C7 117.9(3) . . ?
N2 C7 C6 126.5(3) . . ?
N2 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N2 C8 C9 113.1(3) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 115.6(3) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 116.1(3) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C10 114.2(3) . . ?
N1 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 C13 128.4(3) . . ?
N1 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 118.4(3) . . ?
C18 C13 C12 122.7(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 O3 126.0(3) . . ?
C16 C17 C18 121.7(3) . . ?
O3 C17 C18 112.4(3) . . ?
O1 C18 C13 122.8(3) . . ?
O1 C18 C17 118.3(3) . . ?
C13 C18 C17 118.9(3) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O13 C21 C26 124.6(3) . . ?
O13 C21 C22 116.8(3) . . ?
C26 C21 C22 118.5(3) . . ?
C23 C22 O15 125.2(3) . . ?
C23 C22 C21 122.0(3) . . ?
O15 C22 C21 112.7(3) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.8(3) . . ?
C21 C26 C27 124.0(3) . . ?
C25 C26 C27 116.8(3) . . ?
N5 C27 C26 127.0(3) . . ?
N5 C27 H27 116.5 . . ?
C26 C27 H27 116.5 . . ?
N5 C28 C29 113.6(3) . . ?
N5 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N5 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 115.7(3) . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 115.4(3) . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
N6 C31 C30 111.8(3) . . ?
N6 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C33 127.4(3) . . ?
N6 C32 H32 116.3 . . ?
C33 C32 H32 116.3 . . ?
C38 C33 C34 119.3(3) . . ?
C38 C33 C32 122.9(3) . . ?
C34 C33 C32 117.6(3) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 O16 125.9(3) . . ?
C36 C37 C38 121.5(3) . . ?
O16 C37 C38 112.5(3) . . ?
O14 C38 C33 123.8(3) . . ?
O14 C38 C37 117.5(3) . . ?
C33 C38 C37 118.7(3) . . ?
O16 C39 H39A 109.5 . . ?
O16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12 C41 O11 125.4(3) . . ?
O12 C41 C42 117.9(3) . . ?
O11 C41 C42 116.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O23 C43 O24 125.0(3) . . ?
O23 C43 C44 117.5(3) . . ?
O24 C43 C44 117.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Dy1 O7 N3 O6 171.5(3) . . . . ?
Dy1 O7 N3 O5 -7.4(3) . . . . ?
Dy1 O5 N3 O6 -171.5(3) . . . . ?
Dy1 O5 N3 O7 7.3(3) . . . . ?
Dy1 O8 N4 O9 174.2(3) . . . . ?
Dy1 O8 N4 O10 -6.3(3) . . . . ?
Dy1 O10 N4 O9 -174.3(3) . . . . ?
Dy1 O10 N4 O8 6.2(3) . . . . ?
Dy2 O20 N8 O21 170.2(4) . . . . ?
Dy2 O20 N8 O22 -8.5(3) . . . . ?
Dy2 O22 N8 O21 -170.2(4) . . . . ?
Dy2 O22 N8 O20 8.5(3) . . . . ?
Dy2 O19 N7 O18 -179.7(3) . . . . ?
Dy2 O19 N7 O17 1.5(3) . . . . ?
Dy2 O17 N7 O18 179.6(3) . . . . ?
Dy2 O17 N7 O19 -1.6(3) . . . . ?
Zn1 O2 C1 C6 -17.8(4) . . . . ?
Dy1 O2 C1 C6 -176.7(2) . . . . ?
Zn1 O2 C1 C2 165.4(2) . . . . ?
Dy1 O2 C1 C2 6.5(4) . . . . ?
C20 O4 C2 C3 -10.6(5) . . . . ?
Dy1 O4 C2 C3 176.6(3) . . . . ?
C20 O4 C2 C1 167.3(3) . . . . ?
Dy1 O4 C2 C1 -5.6(3) . . . . ?
O2 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
O2 C1 C2 O4 0.1(4) . . . . ?
C6 C1 C2 O4 -176.9(3) . . . . ?
O4 C2 C3 C4 178.0(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
O2 C1 C6 C5 -178.0(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
O2 C1 C6 C7 -6.3(5) . . . . ?
C2 C1 C6 C7 170.5(3) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 -172.0(4) . . . . ?
C8 N2 C7 C6 -170.9(3) . . . . ?
Zn1 N2 C7 C6 11.0(5) . . . . ?
C1 C6 C7 N2 9.8(5) . . . . ?
C5 C6 C7 N2 -178.4(3) . . . . ?
C7 N2 C8 C9 -163.1(3) . . . . ?
Zn1 N2 C8 C9 15.0(4) . . . . ?
N2 C8 C9 C10 76.3(4) . . . . ?
C8 C9 C10 C11 -55.9(4) . . . . ?
C12 N1 C11 C10 -109.2(3) . . . . ?
Zn1 N1 C11 C10 71.5(3) . . . . ?
C9 C10 C11 N1 -53.1(4) . . . . ?
C11 N1 C12 C13 -175.7(3) . . . . ?
Zn1 N1 C12 C13 3.6(5) . . . . ?
N1 C12 C13 C14 -171.9(4) . . . . ?
N1 C12 C13 C18 11.5(6) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 -176.8(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 O3 179.7(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C19 O3 C17 C16 0.6(5) . . . . ?
Dy1 O3 C17 C16 -175.4(3) . . . . ?
C19 O3 C17 C18 -179.8(3) . . . . ?
Dy1 O3 C17 C18 4.2(3) . . . . ?
Zn1 O1 C18 C13 -22.0(4) . . . . ?
Dy1 O1 C18 C13 176.7(2) . . . . ?
Zn1 O1 C18 C17 159.0(2) . . . . ?
Dy1 O1 C18 C17 -2.3(4) . . . . ?
C14 C13 C18 O1 -178.0(3) . . . . ?
C12 C13 C18 O1 -1.5(5) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C12 C13 C18 C17 177.5(3) . . . . ?
C16 C17 C18 O1 178.0(3) . . . . ?
O3 C17 C18 O1 -1.5(4) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
O3 C17 C18 C13 179.4(3) . . . . ?
Zn2 O13 C21 C26 -15.7(4) . . . . ?
Dy2 O13 C21 C26 178.9(2) . . . . ?
Zn2 O13 C21 C22 168.6(2) . . . . ?
Dy2 O13 C21 C22 3.1(4) . . . . ?
C40 O15 C22 C23 -2.5(5) . . . . ?
Dy2 O15 C22 C23 -179.2(3) . . . . ?
C40 O15 C22 C21 174.7(3) . . . . ?
Dy2 O15 C22 C21 -2.1(4) . . . . ?
O13 C21 C22 C23 177.0(4) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
O13 C21 C22 O15 -0.2(4) . . . . ?
C26 C21 C22 O15 -176.3(3) . . . . ?
O15 C22 C23 C24 177.1(4) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
O13 C21 C26 C25 -177.3(4) . . . . ?
C22 C21 C26 C25 -1.6(5) . . . . ?
O13 C21 C26 C27 -4.6(5) . . . . ?
C22 C21 C26 C27 171.1(3) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C24 C25 C26 C27 -172.1(5) . . . . ?
C28 N5 C27 C26 -171.1(3) . . . . ?
Zn2 N5 C27 C26 11.0(5) . . . . ?
C21 C26 C27 N5 7.1(6) . . . . ?
C25 C26 C27 N5 179.9(4) . . . . ?
C27 N5 C28 C29 -162.0(3) . . . . ?
Zn2 N5 C28 C29 15.9(4) . . . . ?
N5 C28 C29 C30 76.3(4) . . . . ?
C28 C29 C30 C31 -54.1(4) . . . . ?
C32 N6 C31 C30 -105.6(3) . . . . ?
Zn2 N6 C31 C30 73.7(3) . . . . ?
C29 C30 C31 N6 -54.8(4) . . . . ?
C31 N6 C32 C33 -178.0(3) . . . . ?
Zn2 N6 C32 C33 2.8(5) . . . . ?
N6 C32 C33 C38 12.8(5) . . . . ?
N6 C32 C33 C34 -172.0(3) . . . . ?
C38 C33 C34 C35 -3.0(5) . . . . ?
C32 C33 C34 C35 -178.4(3) . . . . ?
C33 C34 C35 C36 1.9(6) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C35 C36 C37 O16 177.2(3) . . . . ?
C35 C36 C37 C38 -2.4(5) . . . . ?
C39 O16 C37 C36 -1.0(5) . . . . ?
Dy2 O16 C37 C36 -175.4(3) . . . . ?
C39 O16 C37 C38 178.6(3) . . . . ?
Dy2 O16 C37 C38 4.2(3) . . . . ?
Zn2 O14 C38 C33 -24.3(4) . . . . ?
Dy2 O14 C38 C33 173.6(2) . . . . ?
Zn2 O14 C38 C37 158.0(2) . . . . ?
Dy2 O14 C38 C37 -4.0(4) . . . . ?
C34 C33 C38 O14 -176.1(3) . . . . ?
C32 C33 C38 O14 -0.9(5) . . . . ?
C34 C33 C38 C37 1.5(5) . . . . ?
C32 C33 C38 C37 176.7(3) . . . . ?
C36 C37 C38 O14 179.0(3) . . . . ?
O16 C37 C38 O14 -0.7(4) . . . . ?
C36 C37 C38 C33 1.2(5) . . . . ?
O16 C37 C38 C33 -178.4(3) . . . . ?
Dy1 O12 C41 O11 17.1(7) . . . . ?
Dy1 O12 C41 C42 -164.5(3) . . . . ?
Zn1 O11 C41 O12 -2.8(6) . . . . ?
Zn1 O11 C41 C42 178.8(3) . . . . ?
Zn2 O23 C43 O24 -13.2(5) . . . . ?
Zn2 O23 C43 C44 168.5(3) . . . . ?
Dy2 O24 C43 O23 29.9(6) . . . . ?
Dy2 O24 C43 C44 -151.8(3) . . . . ?

_refine_diff_density_max         2.118
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1480673'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H28 N4 O13 Sm Zn'
_chemical_formula_sum            'C23 H28 N4 O13 Sm Zn'
_chemical_formula_weight         784.24

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        P2(1)/a
_space_group_name_Hall           '-P 2yab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.436(5)
_cell_length_b                   23.800(5)
_cell_length_c                   11.895(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.805(5)
_cell_angle_gamma                90
_cell_volume                     3005.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1850
_cell_measurement_theta_min      3.1552
_cell_measurement_theta_max      29.2885

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12463
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6135
_reflns_number_gt                3893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+32.3382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6135
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.68373(7) 0.35020(3) 0.30320(7) 0.0466(2) Uani 1 1 d . . . . .
Zn1 Zn 0.82757(15) 0.45820(7) 0.20831(15) 0.0486(4) Uani 1 1 d . . . . .
O1 O 0.9050(8) 0.3058(4) 0.4568(9) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.8732(7) 0.4015(4) 0.3511(8) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.6591(8) 0.4426(4) 0.2241(9) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.5069(9) 0.4194(5) 0.3330(8) 0.058(3) Uani 1 1 d . . . . .
O5 O 0.4850(10) 0.3460(4) 0.1169(9) 0.065(3) Uani 1 1 d . . . . .
O6 O 0.4657(10) 0.3024(5) 0.2661(10) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.3011(10) 0.3128(5) 0.1004(12) 0.089(4) Uani 1 1 d . . . . .
O8 O 0.7422(10) 0.3887(5) 0.5218(10) 0.067(3) Uani 1 1 d . . . . .
O9 O 0.6629(9) 0.3049(4) 0.4823(9) 0.055(2) Uani 1 1 d . . . . .
O10 O 0.7384(14) 0.3354(6) 0.6664(10) 0.104(5) Uani 1 1 d . . . . .
O11 O 0.8555(9) 0.4050(4) 0.0941(9) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.7516(9) 0.3369(4) 0.1403(9) 0.061(3) Uani 1 1 d . . . . .
O13 O 0.6917(9) 0.2494(4) 0.2552(9) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.9823(11) 0.5032(5) 0.3118(11) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.7389(12) 0.5223(5) 0.0899(12) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.4141(11) 0.3196(5) 0.1583(13) 0.056(3) Uani 1 1 d . . . . .
N4 N 0.7135(11) 0.3439(6) 0.5573(12) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.9879(13) 0.3915(6) 0.4280(12) 0.048(3) Uani 1 1 d . . . . .
C2 C 1.0114(12) 0.3395(6) 0.4890(13) 0.050(3) Uani 1 1 d . . . . .
C3 C 1.1275(14) 0.3263(7) 0.5731(15) 0.070(5) Uani 1 1 d . . . . .
H3 H 1.140906 0.291574 0.611701 0.084 Uiso 1 1 calc R U . . .
C4 C 1.2254(14) 0.3650(8) 0.6005(16) 0.073(5) Uani 1 1 d . . . . .
H4 H 1.303957 0.356594 0.658769 0.087 Uiso 1 1 calc R U . . .
C5 C 1.2056(13) 0.4152(8) 0.5415(13) 0.063(4) Uani 1 1 d . . . . .
H5 H 1.272299 0.440253 0.558633 0.075 Uiso 1 1 calc R U . . .
C6 C 1.0880(12) 0.4302(6) 0.4559(12) 0.051(4) Uani 1 1 d . . . . .
C7 C 1.0729(14) 0.4842(7) 0.4013(14) 0.059(4) Uani 1 1 d . . . . .
H7 H 1.139341 0.509019 0.436463 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9878(15) 0.5627(6) 0.2770(14) 0.066(4) Uani 1 1 d . . . . .
H8A H 1.055377 0.581589 0.340865 0.079 Uiso 1 1 calc R U . . .
H8B H 0.909398 0.581164 0.268742 0.079 Uiso 1 1 calc R U . . .
C9 C 1.0098(19) 0.5684(8) 0.1564(18) 0.087(6) Uani 1 1 d . . . . .
H9A H 1.075877 0.595842 0.167756 0.105 Uiso 1 1 calc R U . A 1
H9B H 1.039821 0.532630 0.138723 0.105 Uiso 1 1 calc R U . A 1
C10A C 0.901(4) 0.585(2) 0.053(4) 0.102(17) Uani 0.57(5) 1 d . . P B 1
H10A H 0.928844 0.595090 -0.012128 0.122 Uiso 0.57(5) 1 calc R U P B 1
H10B H 0.865286 0.618376 0.074129 0.122 Uiso 0.57(5) 1 calc R U P B 1
C10B C 0.927(4) 0.538(2) 0.049(4) 0.063(16) Uani 0.43(5) 1 d . . P B 2
H10C H 0.953463 0.548405 -0.017130 0.075 Uiso 0.43(5) 1 calc R U P B 2
H10D H 0.946959 0.498310 0.064239 0.075 Uiso 0.43(5) 1 calc R U P B 2
C11 C 0.7978(19) 0.5421(7) 0.0047(15) 0.076(5) Uani 1 1 d . . . . .
H11A H 0.732171 0.557950 -0.065847 0.091 Uiso 1 1 calc R U . B 1
H11B H 0.831695 0.509733 -0.022345 0.091 Uiso 1 1 calc R U . B 1
C12 C 0.6401(16) 0.5462(6) 0.0852(14) 0.067(5) Uani 1 1 d . . . . .
H12 H 0.612488 0.576037 0.031185 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5625(13) 0.5321(6) 0.1565(14) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.4737(16) 0.5711(7) 0.1607(18) 0.082(6) Uani 1 1 d . . . . .
H14 H 0.466187 0.604746 0.118900 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3977(18) 0.5621(9) 0.2230(19) 0.091(6) Uani 1 1 d . . . . .
H15 H 0.338956 0.588876 0.224141 0.109 Uiso 1 1 calc R U . . .
C16 C 0.4102(15) 0.5115(7) 0.2854(16) 0.072(5) Uani 1 1 d . . . . .
H16 H 0.359733 0.504811 0.329883 0.086 Uiso 1 1 calc R U . . .
C17 C 0.4953(12) 0.4713(6) 0.2828(13) 0.051(4) Uani 1 1 d . . . . .
C18 C 0.5742(12) 0.4821(6) 0.2177(14) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.9183(13) 0.2543(6) 0.5220(16) 0.071(5) Uani 1 1 d . . . . .
H19A H 0.839833 0.234248 0.492891 0.106 Uiso 1 1 calc R U . . .
H19B H 0.982468 0.231735 0.510159 0.106 Uiso 1 1 calc R U . . .
H19C H 0.941651 0.262153 0.606658 0.106 Uiso 1 1 calc R U . . .
C20 C 0.4337(14) 0.4081(7) 0.4042(16) 0.074(5) Uani 1 1 d . . . . .
H20A H 0.449511 0.370402 0.434835 0.111 Uiso 1 1 calc R U . . .
H20B H 0.456156 0.434034 0.470738 0.111 Uiso 1 1 calc R U . . .
H20C H 0.345971 0.412253 0.355253 0.111 Uiso 1 1 calc R U . . .
C21 C 0.8114(12) 0.3556(6) 0.0831(12) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.8286(19) 0.3187(7) -0.0120(16) 0.089(6) Uani 1 1 d . . . . .
H22A H 0.877193 0.338282 -0.050197 0.133 Uiso 1 1 calc R U . . .
H22B H 0.871802 0.284936 0.025036 0.133 Uiso 1 1 calc R U . . .
H22C H 0.747663 0.309228 -0.071527 0.133 Uiso 1 1 calc R U . . .
C23 C 0.6332(19) 0.1989(8) 0.2685(18) 0.098(6) Uani 1 1 d . . . . .
H23A H 0.665398 0.168271 0.236194 0.147 Uiso 1 1 calc R U . . .
H23B H 0.650567 0.192359 0.352846 0.147 Uiso 1 1 calc R U . . .
H23C H 0.543887 0.201893 0.225656 0.147 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
Sm1 O12 2.361(9) . ?
Sm1 O2 2.365(8) . ?
Sm1 O3 2.368(9) . ?
Sm1 O13 2.476(9) . ?
Sm1 O9 2.478(9) . ?
Sm1 O5 2.519(10) . ?
Sm1 O8 2.599(10) . ?
Sm1 O6 2.625(10) . ?
Sm1 O1 2.725(10) . ?
Sm1 O4 2.731(10) . ?
Sm1 N4 2.917(13) . ?
Sm1 Zn1 3.4592(18) . ?
Zn1 O11 1.969(9) . ?
Zn1 O3 2.038(9) . ?
Zn1 N1 2.044(11) . ?
Zn1 N2 2.069(13) . ?
Zn1 O2 2.079(9) . ?
O1 C2 1.387(15) . ?
O1 C19 1.428(16) . ?
O2 C1 1.312(15) . ?
O3 C18 1.332(15) . ?
O4 C17 1.357(16) . ?
O4 C20 1.420(16) . ?
O5 N3 1.261(14) . ?
O6 N3 1.264(15) . ?
O7 N3 1.229(14) . ?
O8 N4 1.234(15) . ?
O9 N4 1.269(15) . ?
O10 N4 1.238(16) . ?
O11 C21 1.267(15) . ?
O12 C21 1.215(15) . ?
O13 C23 1.411(19) . ?
N1 C7 1.262(18) . ?
N1 C8 1.482(18) . ?
N2 C12 1.25(2) . ?
N2 C11 1.487(19) . ?
C1 C2 1.408(19) . ?
C1 C6 1.409(18) . ?
C2 C3 1.370(19) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.42(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.55(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10A 1.44(4) . ?
C9 C10B 1.47(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10A C11 1.50(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10B C11 1.38(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.48(2) . ?
C12 H12 0.9300 . ?
C13 C18 1.38(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.35(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.500(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Sm1 O2 73.5(3) . . ?
O12 Sm1 O3 80.0(3) . . ?
O2 Sm1 O3 65.1(3) . . ?
O12 Sm1 O13 68.2(3) . . ?
O2 Sm1 O13 116.5(3) . . ?
O3 Sm1 O13 144.9(3) . . ?
O12 Sm1 O9 144.4(3) . . ?
O2 Sm1 O9 112.9(3) . . ?
O3 Sm1 O9 135.3(3) . . ?
O13 Sm1 O9 78.4(3) . . ?
O12 Sm1 O5 74.7(3) . . ?
O2 Sm1 O5 132.8(3) . . ?
O3 Sm1 O5 75.7(3) . . ?
O13 Sm1 O5 81.8(3) . . ?
O9 Sm1 O5 113.3(3) . . ?
O12 Sm1 O8 145.8(3) . . ?
O2 Sm1 O8 72.9(3) . . ?
O3 Sm1 O8 91.1(3) . . ?
O13 Sm1 O8 123.6(3) . . ?
O9 Sm1 O8 50.5(3) . . ?
O5 Sm1 O8 135.0(3) . . ?
O12 Sm1 O6 112.6(3) . . ?
O2 Sm1 O6 173.0(3) . . ?
O3 Sm1 O6 111.8(3) . . ?
O13 Sm1 O6 69.8(3) . . ?
O9 Sm1 O6 64.3(3) . . ?
O5 Sm1 O6 49.0(3) . . ?
O8 Sm1 O6 101.3(4) . . ?
O12 Sm1 O1 89.5(3) . . ?
O2 Sm1 O1 59.9(3) . . ?
O3 Sm1 O1 124.8(3) . . ?
O13 Sm1 O1 71.0(3) . . ?
O9 Sm1 O1 67.4(3) . . ?
O5 Sm1 O1 152.1(3) . . ?
O8 Sm1 O1 68.6(3) . . ?
O6 Sm1 O1 122.1(3) . . ?
O12 Sm1 O4 132.3(3) . . ?
O2 Sm1 O4 108.3(3) . . ?
O3 Sm1 O4 60.5(3) . . ?
O13 Sm1 O4 135.0(3) . . ?
O9 Sm1 O4 80.7(3) . . ?
O5 Sm1 O4 70.7(3) . . ?
O8 Sm1 O4 65.5(3) . . ?
O6 Sm1 O4 65.2(3) . . ?
O1 Sm1 O4 134.0(3) . . ?
O12 Sm1 N4 153.7(3) . . ?
O2 Sm1 N4 91.9(3) . . ?
O3 Sm1 N4 114.2(4) . . ?
O13 Sm1 N4 100.9(4) . . ?
O9 Sm1 N4 25.6(3) . . ?
O5 Sm1 N4 129.0(3) . . ?
O8 Sm1 N4 25.0(3) . . ?
O6 Sm1 N4 83.7(4) . . ?
O1 Sm1 N4 64.1(3) . . ?
O4 Sm1 N4 72.7(3) . . ?
O12 Sm1 Zn1 59.4(2) . . ?
O2 Sm1 Zn1 36.0(2) . . ?
O3 Sm1 Zn1 35.0(2) . . ?
O13 Sm1 Zn1 125.6(2) . . ?
O9 Sm1 Zn1 144.4(2) . . ?
O5 Sm1 Zn1 97.2(2) . . ?
O8 Sm1 Zn1 95.0(3) . . ?
O6 Sm1 Zn1 143.6(3) . . ?
O1 Sm1 Zn1 94.1(2) . . ?
O4 Sm1 Zn1 93.4(2) . . ?
N4 Sm1 Zn1 119.3(3) . . ?
O11 Zn1 O3 110.4(4) . . ?
O11 Zn1 N1 115.3(4) . . ?
O3 Zn1 N1 132.6(4) . . ?
O11 Zn1 N2 99.7(5) . . ?
O3 Zn1 N2 87.5(5) . . ?
N1 Zn1 N2 96.8(5) . . ?
O11 Zn1 O2 95.2(4) . . ?
O3 Zn1 O2 76.4(3) . . ?
N1 Zn1 O2 87.1(4) . . ?
N2 Zn1 O2 161.1(5) . . ?
O11 Zn1 Sm1 88.0(3) . . ?
O3 Zn1 Sm1 41.8(2) . . ?
N1 Zn1 Sm1 127.1(3) . . ?
N2 Zn1 Sm1 126.7(4) . . ?
O2 Zn1 Sm1 42.0(2) . . ?
C2 O1 C19 116.2(11) . . ?
C2 O1 Sm1 117.4(8) . . ?
C19 O1 Sm1 125.6(8) . . ?
C1 O2 Zn1 124.7(8) . . ?
C1 O2 Sm1 131.6(8) . . ?
Zn1 O2 Sm1 102.1(3) . . ?
C18 O3 Zn1 124.1(8) . . ?
C18 O3 Sm1 130.8(9) . . ?
Zn1 O3 Sm1 103.2(4) . . ?
C17 O4 C20 116.8(12) . . ?
C17 O4 Sm1 116.6(8) . . ?
C20 O4 Sm1 126.3(9) . . ?
N3 O5 Sm1 100.2(8) . . ?
N3 O6 Sm1 94.9(8) . . ?
N4 O8 Sm1 92.0(8) . . ?
N4 O9 Sm1 96.9(8) . . ?
C21 O11 Zn1 120.6(8) . . ?
C21 O12 Sm1 146.7(10) . . ?
C23 O13 Sm1 137.6(10) . . ?
C7 N1 C8 118.1(13) . . ?
C7 N1 Zn1 125.2(11) . . ?
C8 N1 Zn1 116.7(10) . . ?
C12 N2 C11 117.2(15) . . ?
C12 N2 Zn1 125.0(12) . . ?
C11 N2 Zn1 117.8(11) . . ?
O7 N3 O5 122.8(14) . . ?
O7 N3 O6 121.5(13) . . ?
O5 N3 O6 115.6(12) . . ?
O8 N4 O10 120.8(15) . . ?
O8 N4 O9 120.1(13) . . ?
O10 N4 O9 119.0(15) . . ?
O8 N4 Sm1 63.0(8) . . ?
O10 N4 Sm1 171.0(11) . . ?
O9 N4 Sm1 57.5(7) . . ?
O2 C1 C2 117.9(12) . . ?
O2 C1 C6 124.1(14) . . ?
C2 C1 C6 118.0(13) . . ?
C3 C2 O1 125.5(14) . . ?
C3 C2 C1 121.7(14) . . ?
O1 C2 C1 112.7(12) . . ?
C2 C3 C4 119.8(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.6(15) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.0(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.8(15) . . ?
C5 C6 C7 118.9(14) . . ?
C1 C6 C7 122.2(13) . . ?
N1 C7 C6 129.2(14) . . ?
N1 C7 H7 115.4 . . ?
C6 C7 H7 115.4 . . ?
N1 C8 C9 112.3(13) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10A C9 C8 115(2) . . ?
C10B C9 C8 119.4(16) . . ?
C10A C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10A C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10A C11 117(3) . . ?
C9 C10A H10A 108.2 . . ?
C11 C10A H10A 108.2 . . ?
C9 C10A H10B 108.2 . . ?
C11 C10A H10B 108.2 . . ?
H10A C10A H10B 107.3 . . ?
C11 C10B C9 123(3) . . ?
C11 C10B H10C 106.6 . . ?
C9 C10B H10C 106.6 . . ?
C11 C10B H10D 106.6 . . ?
C9 C10B H10D 106.6 . . ?
H10C C10B H10D 106.5 . . ?
C10B C11 N2 114(2) . . ?
N2 C11 C10A 116(2) . . ?
N2 C11 H11A 108.2 . . ?
C10A C11 H11A 108.2 . . ?
N2 C11 H11B 108.2 . . ?
C10A C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
N2 C12 C13 126.7(15) . . ?
N2 C12 H12 116.6 . . ?
C13 C12 H12 116.6 . . ?
C18 C13 C14 119.1(16) . . ?
C18 C13 C12 122.7(13) . . ?
C14 C13 C12 118.2(16) . . ?
C15 C14 C13 122.8(18) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 118.0(17) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 121.5(17) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O4 C17 C16 125.4(15) . . ?
O4 C17 C18 115.3(12) . . ?
C16 C17 C18 119.2(15) . . ?
O3 C18 C13 124.4(13) . . ?
O3 C18 C17 116.2(13) . . ?
C13 C18 C17 119.4(13) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O12 C21 O11 124.5(13) . . ?
O12 C21 C22 117.8(13) . . ?
O11 C21 C22 117.6(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         2.338
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.170



####################################################################### 
# 
# 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_Zn-Er
_database_code_depnum_ccdc_archive 'CCDC 1918455'
loop_
_audit_author_name
_audit_author_address
'Dr. Sailaja S. Sunkari'
;Professor
India
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 Er2 N8 O24 Zn2'
_chemical_formula_weight         1540.18

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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.803(2)
_cell_length_b                   15.1306(19)
_cell_length_c                   20.604(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.025(2)
_cell_angle_gamma                90
_cell_volume                     5428.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16484
_cell_measurement_theta_min      3.0143
_cell_measurement_theta_max      27.4655

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             3032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    4.023
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   NUMERICAL
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_process_details   'NUMABS (RIGAKU, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       'Ω SCANS'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            42016
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        12.500
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             12080
_reflns_number_gt                10843
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0345P)²+1.1191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12080
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.71178(2) 0.03549(2) 0.20781(2) 0.01680(4) Uani 1 1 d . . . . .
Er2 Er 0.71217(2) -0.29602(2) 0.70949(2) 0.01610(4) Uani 1 1 d . . . . .
Zn1 Zn 0.80956(2) -0.07843(2) 0.10901(2) 0.01521(7) Uani 1 1 d . . . . .
Zn2 Zn 0.79355(2) -0.17185(2) 0.60446(2) 0.01483(7) Uani 1 1 d . . . . .
O1 O 0.78243(12) 0.04974(12) 0.12922(10) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.70964(11) -0.08814(12) 0.14378(10) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.76896(12) 0.18631(12) 0.19899(10) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.58714(11) -0.05673(13) 0.18497(10) 0.0204(4) Uani 1 1 d . . . . .
O13 O 0.70124(11) -0.16802(12) 0.64946(9) 0.0183(4) Uani 1 1 d . . . . .
O14 O 0.77193(12) -0.30293(12) 0.62332(10) 0.0205(4) Uani 1 1 d . . . . .
O16 O 0.76710(11) -0.44366(12) 0.69212(9) 0.0187(4) Uani 1 1 d . . . . .
O15 O 0.58839(12) -0.21321(13) 0.69986(10) 0.0216(4) Uani 1 1 d . . . . .
O5 O 0.62200(13) 0.10819(14) 0.12073(11) 0.0281(5) Uani 1 1 d . . . . .
O7 O 0.61339(13) 0.13975(14) 0.22155(11) 0.0271(5) Uani 1 1 d . . . . .
O6 O 0.54697(19) 0.21618(19) 0.13936(16) 0.0627(10) Uani 1 1 d . . . . .
O10 O 0.67811(12) -0.02261(13) 0.30679(10) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.74278(13) 0.09910(13) 0.32217(10) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.70865(14) 0.03395(14) 0.40589(10) 0.0311(5) Uani 1 1 d . . . . .
O22 O 0.61706(12) -0.36448(13) 0.62343(10) 0.0233(4) Uani 1 1 d . . . . .
O20 O 0.61884(12) -0.40484(14) 0.72470(10) 0.0249(5) Uani 1 1 d . . . . .
O21 O 0.54522(15) -0.47638(16) 0.64127(14) 0.0433(7) Uani 1 1 d . . . . .
O19 O 0.75556(14) -0.35876(13) 0.82087(10) 0.0287(5) Uani 1 1 d . . . . .
O18 O 0.75114(16) -0.28573(15) 0.91115(11) 0.0399(6) Uani 1 1 d . . . . .
O23 O 0.88518(11) -0.16402(14) 0.67834(10) 0.0237(4) Uani 1 1 d . . . . .
O24 O 0.82967(12) -0.23391(16) 0.75187(10) 0.0289(5) Uani 1 1 d . . . . .
C44 C 0.9605(2) -0.1884(3) 0.78636(19) 0.0489(11) Uani 1 1 d . . . . .
H44A H 0.954184 -0.214606 0.827315 0.073 Uiso 1 1 calc R U . . .
H44B H 1.000566 -0.218678 0.770520 0.073 Uiso 1 1 calc R U . . .
H44C H 0.974018 -0.127227 0.793592 0.073 Uiso 1 1 calc R U . . .
O12 O 0.82447(12) -0.02534(15) 0.25894(10) 0.0261(5) Uani 1 1 d . . . . .
O11 O 0.89236(11) -0.08847(14) 0.19127(10) 0.0232(5) Uani 1 1 d . . . . .
C42 C 0.9570(2) -0.0528(3) 0.30125(16) 0.0392(9) Uani 1 1 d . . . . .
H42A H 0.944457 -0.026352 0.340006 0.059 Uiso 1 1 calc R U . . .
H42B H 0.975484 -0.111807 0.311483 0.059 Uiso 1 1 calc R U . . .
H42C H 0.996081 -0.018404 0.287237 0.059 Uiso 1 1 calc R U . . .
N1 N 0.84116(13) -0.03013(15) 0.02535(11) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.79461(13) -0.20763(14) 0.07687(11) 0.0158(5) Uani 1 1 d . . . . .
N5 N 0.76827(14) -0.04187(14) 0.57555(12) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.82142(13) -0.21491(14) 0.51777(11) 0.0163(5) Uani 1 1 d . . . . .
N3 N 0.59207(17) 0.15617(18) 0.15966(14) 0.0319(7) Uani 1 1 d . . . . .
N4 N 0.71042(14) 0.03727(15) 0.34715(12) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.59202(15) -0.41697(17) 0.66252(14) 0.0255(6) Uani 1 1 d . . . . .
N7 N 0.73614(16) -0.29186(15) 0.85085(12) 0.0248(6) Uani 1 1 d . . . . .
C43 C 0.88572(18) -0.1958(2) 0.73511(15) 0.0262(7) Uani 1 1 d . . . . .
H43 H 0.868687 -0.138921 0.749633 0.031 Uiso 1 1 calc R U . . .
C41 C 0.88607(18) -0.0556(2) 0.24615(15) 0.0249(7) Uani 1 1 d . . . . .
H41 H 0.898581 0.003003 0.231040 0.030 Uiso 1 1 calc R U . . .
C1 C 0.81423(15) 0.12207(17) 0.11204(13) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.80928(16) 0.19965(17) 0.14839(14) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.84006(17) 0.27820(18) 0.13338(15) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.837296 0.328285 0.158942 0.026 Uiso 1 1 calc R U . . .
C4 C 0.87568(18) 0.28181(19) 0.07901(16) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.896668 0.334741 0.068239 0.030 Uiso 1 1 calc R U . . .
C5 C 0.87984(18) 0.20815(18) 0.04163(16) 0.0235(7) Uani 1 1 d . . . . .
H5 H 0.901989 0.212095 0.004646 0.028 Uiso 1 1 calc R U . . .
C6 C 0.85105(16) 0.12604(17) 0.05822(14) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.85640(16) 0.05086(18) 0.01516(14) 0.0188(6) Uani 1 1 d . . . . .
H7 H 0.872646 0.062993 -0.023978 0.023 Uiso 1 1 calc R U . . .
C8 C 0.84859(17) -0.09337(18) -0.02732(13) 0.0206(6) Uani 1 1 d . . . . .
H8A H 0.850106 -0.061144 -0.067723 0.025 Uiso 1 1 calc R U . . .
H8B H 0.803841 -0.131541 -0.036139 0.025 Uiso 1 1 calc R U . . .
C9 C 0.92079(18) -0.1500(2) -0.00843(15) 0.0246(7) Uani 1 1 d . . . . .
H9A H 0.965265 -0.112067 -0.005622 0.030 Uiso 1 1 calc R U . . .
H9B H 0.921232 -0.192223 -0.043787 0.030 Uiso 1 1 calc R U . . .
C10 C 0.92913(17) -0.20078(18) 0.05696(15) 0.0221(6) Uani 1 1 d . . . . .
H10A H 0.974271 -0.238159 0.062266 0.026 Uiso 1 1 calc R U . . .
H10B H 0.937854 -0.158582 0.093200 0.026 Uiso 1 1 calc R U . . .
C11 C 0.86055(16) -0.25816(18) 0.06272(15) 0.0220(6) Uani 1 1 d . . . . .
H11A H 0.843935 -0.290448 0.021556 0.026 Uiso 1 1 calc R U . . .
H11B H 0.876664 -0.301088 0.097826 0.026 Uiso 1 1 calc R U . . .
C12 C 0.72999(16) -0.24819(17) 0.06653(14) 0.0190(6) Uani 1 1 d . . . . .
H12 H 0.728361 -0.302411 0.045019 0.023 Uiso 1 1 calc R U . . .
C13 C 0.65905(17) -0.21976(19) 0.08431(14) 0.0209(6) Uani 1 1 d . . . . .
C14 C 0.5958(2) -0.2765(2) 0.06751(19) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.599043 -0.325683 0.041204 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5288(2) -0.2607(3) 0.0892(2) 0.0491(11) Uani 1 1 d . . . . .
H15 H 0.487509 -0.299307 0.077815 0.059 Uiso 1 1 calc R U . . .
C16 C 0.52300(18) -0.1871(2) 0.12816(18) 0.0349(8) Uani 1 1 d . . . . .
H16 H 0.478063 -0.176540 0.143188 0.042 Uiso 1 1 calc R U . . .
C17 C 0.58387(16) -0.13018(19) 0.14430(14) 0.0200(6) Uani 1 1 d . . . . .
C18 C 0.65298(15) -0.14460(17) 0.12280(13) 0.0152(5) Uani 1 1 d . . . . .
C19 C 0.7597(2) 0.26428(19) 0.23712(15) 0.0285(7) Uani 1 1 d . . . . .
H19A H 0.809231 0.285795 0.258960 0.043 Uiso 1 1 calc R U . . .
H19B H 0.730187 0.249683 0.269704 0.043 Uiso 1 1 calc R U . . .
H19C H 0.733414 0.309127 0.208026 0.043 Uiso 1 1 calc R U . . .
C20 C 0.52112(19) -0.0434(2) 0.21466(18) 0.0326(8) Uani 1 1 d . . . . .
H20A H 0.476287 -0.033978 0.180365 0.049 Uiso 1 1 calc R U . . .
H20B H 0.529579 0.007310 0.243265 0.049 Uiso 1 1 calc R U . . .
H20C H 0.513703 -0.094674 0.240040 0.049 Uiso 1 1 calc R U . . .
C21 C 0.80263(15) -0.37359(17) 0.60229(13) 0.0148(5) Uani 1 1 d . . . . .
C22 C 0.80066(16) -0.45302(17) 0.63726(13) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.82962(16) -0.53096(17) 0.61751(14) 0.0186(6) Uani 1 1 d . . . . .
H23 H 0.828032 -0.582904 0.641311 0.022 Uiso 1 1 calc R U . . .
C24 C 0.86151(19) -0.52988(19) 0.56066(15) 0.0253(7) Uani 1 1 d . . . . .
H24 H 0.881026 -0.581750 0.546448 0.030 Uiso 1 1 calc R U . . .
C25 C 0.86413(19) -0.45309(19) 0.52594(15) 0.0244(7) Uani 1 1 d . . . . .
H25 H 0.885366 -0.453862 0.488346 0.029 Uiso 1 1 calc R U . . .
C26 C 0.83543(16) -0.37301(18) 0.54584(14) 0.0182(6) Uani 1 1 d . . . . .
C27 C 0.83664(17) -0.29495(17) 0.50482(14) 0.0187(6) Uani 1 1 d . . . . .
H27 H 0.850135 -0.304333 0.464124 0.022 Uiso 1 1 calc R U . . .
C28 C 0.82243(18) -0.14895(19) 0.46532(14) 0.0216(6) Uani 1 1 d . . . . .
H28A H 0.774487 -0.116328 0.457527 0.026 Uiso 1 1 calc R U . . .
H28B H 0.825245 -0.179664 0.424565 0.026 Uiso 1 1 calc R U . . .
C29 C 0.88879(18) -0.08354(19) 0.48133(15) 0.0234(6) Uani 1 1 d . . . . .
H29A H 0.935971 -0.115233 0.480620 0.028 Uiso 1 1 calc R U . . .
H29B H 0.882058 -0.039939 0.446075 0.028 Uiso 1 1 calc R U . . .
C30 C 0.89905(17) -0.03449(19) 0.54745(15) 0.0222(6) Uani 1 1 d . . . . .
H30A H 0.913695 -0.076953 0.583110 0.027 Uiso 1 1 calc R U . . .
H30B H 0.941112 0.007064 0.550337 0.027 Uiso 1 1 calc R U . . .
C31 C 0.82858(17) 0.01571(18) 0.55847(16) 0.0226(6) Uani 1 1 d . . . . .
H31A H 0.844466 0.058155 0.593954 0.027 Uiso 1 1 calc R U . . .
H31B H 0.806891 0.048465 0.518485 0.027 Uiso 1 1 calc R U . . .
C32 C 0.70146(16) -0.00629(18) 0.56958(13) 0.0190(6) Uani 1 1 d . . . . .
H32 H 0.694750 0.048521 0.548757 0.023 Uiso 1 1 calc R U . . .
C33 C 0.63547(17) -0.04220(18) 0.59174(14) 0.0193(6) Uani 1 1 d . . . . .
C34 C 0.56674(18) 0.0067(2) 0.57841(16) 0.0281(7) Uani 1 1 d . . . . .
H34 H 0.563472 0.056555 0.551614 0.034 Uiso 1 1 calc R U . . .
C35 C 0.50443(18) -0.0174(2) 0.60390(18) 0.0316(8) Uani 1 1 d . . . . .
H35 H 0.459338 0.015465 0.593736 0.038 Uiso 1 1 calc R U . . .
C36 C 0.50885(17) -0.0912(2) 0.64515(15) 0.0239(6) Uani 1 1 d . . . . .
H36 H 0.467131 -0.107031 0.663314 0.029 Uiso 1 1 calc R U . . .
C37 C 0.57516(16) -0.14049(18) 0.65878(14) 0.0179(6) Uani 1 1 d . . . . .
C38 C 0.63958(16) -0.11806(17) 0.63192(13) 0.0162(5) Uani 1 1 d . . . . .
C39 C 0.76363(19) -0.52253(18) 0.73081(15) 0.0232(6) Uani 1 1 d . . . . .
H39A H 0.737488 -0.568317 0.702605 0.035 Uiso 1 1 calc R U . . .
H39B H 0.736295 -0.510080 0.765313 0.035 Uiso 1 1 calc R U . . .
H39C H 0.814786 -0.541639 0.750255 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53249(19) -0.2292(2) 0.74077(18) 0.0334(8) Uani 1 1 d . . . . .
H40A H 0.525195 -0.176160 0.764228 0.050 Uiso 1 1 calc R U . . .
H40B H 0.550789 -0.275399 0.772048 0.050 Uiso 1 1 calc R U . . .
H40C H 0.484536 -0.246764 0.713088 0.050 Uiso 1 1 calc R U . . .
O17 O 0.69981(13) -0.23137(13) 0.81421(10) 0.0251(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.2581(19) . ?
Er1 O12 2.259(2) . ?
Er1 O2 2.2848(18) . ?
Er1 O5 2.406(2) . ?
Er1 O10 2.4085(19) . ?
Er1 O7 2.417(2) . ?
Er1 O8 2.498(2) . ?
Er1 O3 2.5206(19) . ?
Er1 O4 2.580(2) . ?
Er1 N3 2.825(3) . ?
Er1 N4 2.876(2) . ?
Er1 Zn1 3.4090(4) . ?
Er2 O14 2.254(2) . ?
Er2 O13 2.2844(18) . ?
Er2 O24 2.294(2) . ?
Er2 O20 2.406(2) . ?
Er2 O22 2.415(2) . ?
Er2 O17 2.420(2) . ?
Er2 O19 2.455(2) . ?
Er2 O16 2.4941(19) . ?
Er2 O15 2.507(2) . ?
Er2 N8 2.828(3) . ?
Er2 N7 2.855(3) . ?
Er2 Zn2 3.4086(4) . ?
Zn1 O11 2.007(2) . ?
Zn1 N1 2.056(2) . ?
Zn1 O2 2.0567(19) . ?
Zn1 O1 2.0618(19) . ?
Zn1 N2 2.063(2) . ?
Zn2 O23 1.989(2) . ?
Zn2 O13 2.0492(19) . ?
Zn2 N6 2.057(2) . ?
Zn2 O14 2.0724(19) . ?
Zn2 N5 2.077(2) . ?
O1 C1 1.314(3) . ?
O2 C18 1.324(3) . ?
O3 C2 1.398(3) . ?
O3 C19 1.446(3) . ?
O4 C17 1.386(3) . ?
O4 C20 1.448(4) . ?
O13 C38 1.320(3) . ?
O14 C21 1.315(3) . ?
O16 C22 1.391(3) . ?
O16 C39 1.444(3) . ?
O15 C37 1.378(3) . ?
O15 C40 1.452(3) . ?
O5 N3 1.278(3) . ?
O7 N3 1.277(3) . ?
O6 N3 1.226(4) . ?
O10 N4 1.282(3) . ?
O8 N4 1.263(3) . ?
O9 N4 1.218(3) . ?
O22 N8 1.276(3) . ?
O20 N8 1.284(3) . ?
O21 N8 1.242(3) . ?
O19 N7 1.271(3) . ?
O18 N7 1.219(3) . ?
O23 C43 1.263(4) . ?
O24 C43 1.261(4) . ?
C44 C43 1.522(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O12 C41 1.265(4) . ?
O11 C41 1.262(3) . ?
C42 C41 1.513(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 C7 1.282(3) . ?
N1 C8 1.473(3) . ?
N2 C12 1.282(4) . ?
N2 C11 1.480(4) . ?
N5 C32 1.288(4) . ?
N5 C31 1.481(3) . ?
N6 C27 1.281(3) . ?
N6 C28 1.474(3) . ?
N7 O17 1.274(3) . ?
C43 H43 0.9800 . ?
C41 H41 0.9800 . ?
C1 C6 1.402(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.458(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.531(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.452(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 C18 1.404(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.406(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.404(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.455(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.528(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.452(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(4) . ?
C33 C38 1.408(4) . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.415(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O12 78.46(8) . . ?
O1 Er1 O2 66.97(7) . . ?
O12 Er1 O2 80.91(7) . . ?
O1 Er1 O5 78.72(7) . . ?
O12 Er1 O5 157.17(7) . . ?
O2 Er1 O5 90.86(7) . . ?
O1 Er1 O10 156.36(7) . . ?
O12 Er1 O10 79.04(7) . . ?
O2 Er1 O10 102.29(7) . . ?
O5 Er1 O10 123.67(7) . . ?
O1 Er1 O7 123.17(7) . . ?
O12 Er1 O7 143.73(8) . . ?
O2 Er1 O7 132.58(7) . . ?
O5 Er1 O7 53.42(7) . . ?
O10 Er1 O7 79.91(7) . . ?
O1 Er1 O8 126.37(7) . . ?
O12 Er1 O8 73.55(7) . . ?
O2 Er1 O8 146.50(7) . . ?
O5 Er1 O8 120.61(7) . . ?
O10 Er1 O8 52.20(6) . . ?
O7 Er1 O8 70.20(7) . . ?
O1 Er1 O3 64.42(6) . . ?
O12 Er1 O3 94.00(7) . . ?
O2 Er1 O3 131.15(6) . . ?
O5 Er1 O3 75.40(7) . . ?
O10 Er1 O3 124.54(6) . . ?
O7 Er1 O3 74.40(7) . . ?
O8 Er1 O3 72.90(6) . . ?
O1 Er1 O4 120.48(7) . . ?
O12 Er1 O4 120.75(7) . . ?
O2 Er1 O4 62.72(6) . . ?
O5 Er1 O4 72.47(7) . . ?
O10 Er1 O4 66.47(7) . . ?
O7 Er1 O4 75.97(7) . . ?
O8 Er1 O4 113.14(6) . . ?
O3 Er1 O4 145.22(7) . . ?
O1 Er1 N3 100.29(7) . . ?
O12 Er1 N3 163.56(8) . . ?
O2 Er1 N3 113.94(8) . . ?
O5 Er1 N3 26.77(7) . . ?
O10 Er1 N3 103.34(7) . . ?
O7 Er1 N3 26.78(7) . . ?
O8 Er1 N3 94.85(8) . . ?
O3 Er1 N3 71.09(8) . . ?
O4 Er1 N3 74.23(8) . . ?
O1 Er1 N4 146.79(8) . . ?
O12 Er1 N4 74.31(7) . . ?
O2 Er1 N4 125.55(7) . . ?
O5 Er1 N4 126.70(7) . . ?
O10 Er1 N4 26.22(6) . . ?
O7 Er1 N4 73.74(7) . . ?
O8 Er1 N4 25.99(6) . . ?
O3 Er1 N4 98.68(6) . . ?
O4 Er1 N4 90.07(7) . . ?
N3 Er1 N4 100.48(7) . . ?
O1 Er1 Zn1 35.91(5) . . ?
O12 Er1 Zn1 63.77(5) . . ?
O2 Er1 Zn1 35.94(5) . . ?
O5 Er1 Zn1 97.38(5) . . ?
O10 Er1 Zn1 124.69(5) . . ?
O7 Er1 Zn1 150.75(5) . . ?
O8 Er1 Zn1 135.89(5) . . ?
O3 Er1 Zn1 98.66(4) . . ?
O4 Er1 Zn1 98.30(4) . . ?
N3 Er1 Zn1 123.98(6) . . ?
N4 Er1 Zn1 135.42(5) . . ?
O14 Er2 O13 67.29(7) . . ?
O14 Er2 O24 77.06(8) . . ?
O13 Er2 O24 80.02(7) . . ?
O14 Er2 O20 121.53(7) . . ?
O13 Er2 O20 131.88(7) . . ?
O24 Er2 O20 146.18(7) . . ?
O14 Er2 O22 77.03(7) . . ?
O13 Er2 O22 89.91(7) . . ?
O24 Er2 O22 154.10(7) . . ?
O20 Er2 O22 53.45(7) . . ?
O14 Er2 O17 150.02(7) . . ?
O13 Er2 O17 97.28(7) . . ?
O24 Er2 O17 74.94(7) . . ?
O20 Er2 O17 88.11(7) . . ?
O22 Er2 O17 130.38(7) . . ?
O14 Er2 O19 127.59(7) . . ?
O13 Er2 O19 143.97(7) . . ?
O24 Er2 O19 73.63(7) . . ?
O20 Er2 O19 72.84(7) . . ?
O22 Er2 O19 123.82(7) . . ?
O17 Er2 O19 52.57(7) . . ?
O14 Er2 O16 65.29(6) . . ?
O13 Er2 O16 132.33(6) . . ?
O24 Er2 O16 93.89(8) . . ?
O20 Er2 O16 73.01(6) . . ?
O22 Er2 O16 75.31(7) . . ?
O17 Er2 O16 126.95(7) . . ?
O19 Er2 O16 74.42(6) . . ?
O14 Er2 O15 120.81(7) . . ?
O13 Er2 O15 63.83(6) . . ?
O24 Er2 O15 122.84(8) . . ?
O20 Er2 O15 74.50(7) . . ?
O22 Er2 O15 71.70(7) . . ?
O17 Er2 O15 68.09(7) . . ?
O19 Er2 O15 111.57(7) . . ?
O16 Er2 O15 143.22(7) . . ?
O14 Er2 N8 98.51(8) . . ?
O13 Er2 N8 112.97(7) . . ?
O24 Er2 N8 163.78(8) . . ?
O20 Er2 N8 26.87(7) . . ?
O22 Er2 N8 26.71(7) . . ?
O17 Er2 N8 111.34(7) . . ?
O19 Er2 N8 97.93(8) . . ?
O16 Er2 N8 70.28(7) . . ?
O15 Er2 N8 72.94(7) . . ?
O14 Er2 N7 144.06(8) . . ?
O13 Er2 N7 120.76(7) . . ?
O24 Er2 N7 70.85(7) . . ?
O20 Er2 N7 80.95(7) . . ?
O22 Er2 N7 133.74(7) . . ?
O17 Er2 N7 26.33(7) . . ?
O19 Er2 N7 26.33(7) . . ?
O16 Er2 N7 100.75(7) . . ?
O15 Er2 N7 90.68(7) . . ?
N8 Er2 N7 107.76(7) . . ?
O14 Er2 Zn2 36.17(5) . . ?
O13 Er2 Zn2 35.75(5) . . ?
O24 Er2 Zn2 62.69(5) . . ?
O20 Er2 Zn2 148.92(5) . . ?
O22 Er2 Zn2 95.51(5) . . ?
O17 Er2 Zn2 118.21(5) . . ?
O19 Er2 Zn2 135.56(6) . . ?
O16 Er2 Zn2 99.86(4) . . ?
O15 Er2 Zn2 99.04(5) . . ?
N8 Er2 Zn2 122.05(6) . . ?
N7 Er2 Zn2 129.98(5) . . ?
O11 Zn1 N1 116.99(9) . . ?
O11 Zn1 O2 103.70(8) . . ?
N1 Zn1 O2 136.48(9) . . ?
O11 Zn1 O1 93.58(8) . . ?
N1 Zn1 O1 87.22(8) . . ?
O2 Zn1 O1 74.98(7) . . ?
O11 Zn1 N2 102.84(9) . . ?
N1 Zn1 N2 96.16(9) . . ?
O2 Zn1 N2 88.91(8) . . ?
O1 Zn1 N2 159.38(9) . . ?
O11 Zn1 Er1 84.87(6) . . ?
N1 Zn1 Er1 125.73(6) . . ?
O2 Zn1 Er1 40.70(5) . . ?
O1 Zn1 Er1 39.97(5) . . ?
N2 Zn1 Er1 128.53(7) . . ?
O23 Zn2 O13 105.03(8) . . ?
O23 Zn2 N6 112.06(9) . . ?
O13 Zn2 N6 139.75(9) . . ?
O23 Zn2 O14 93.92(9) . . ?
O13 Zn2 O14 75.19(7) . . ?
N6 Zn2 O14 86.99(8) . . ?
O23 Zn2 N5 104.90(9) . . ?
O13 Zn2 N5 87.52(8) . . ?
N6 Zn2 N5 97.35(9) . . ?
O14 Zn2 N5 157.28(9) . . ?
O23 Zn2 Er2 86.35(6) . . ?
O13 Zn2 Er2 40.65(5) . . ?
N6 Zn2 Er2 126.02(6) . . ?
O14 Zn2 Er2 39.95(5) . . ?
N5 Zn2 Er2 127.49(7) . . ?
C1 O1 Zn1 126.63(17) . . ?
C1 O1 Er1 127.46(17) . . ?
Zn1 O1 Er1 104.12(8) . . ?
C18 O2 Zn1 126.01(17) . . ?
C18 O2 Er1 129.55(17) . . ?
Zn1 O2 Er1 103.36(8) . . ?
C2 O3 C19 115.0(2) . . ?
C2 O3 Er1 117.53(15) . . ?
C19 O3 Er1 127.29(17) . . ?
C17 O4 C20 115.6(2) . . ?
C17 O4 Er1 118.04(16) . . ?
C20 O4 Er1 126.20(17) . . ?
C38 O13 Zn2 126.30(17) . . ?
C38 O13 Er2 127.31(17) . . ?
Zn2 O13 Er2 103.60(8) . . ?
C21 O14 Zn2 127.60(17) . . ?
C21 O14 Er2 126.46(16) . . ?
Zn2 O14 Er2 103.88(8) . . ?
C22 O16 C39 116.1(2) . . ?
C22 O16 Er2 117.08(15) . . ?
C39 O16 Er2 126.72(16) . . ?
C37 O15 C40 116.1(2) . . ?
C37 O15 Er2 118.87(16) . . ?
C40 O15 Er2 124.60(18) . . ?
N3 O5 Er1 95.21(17) . . ?
N3 O7 Er1 94.70(16) . . ?
N4 O10 Er1 97.70(15) . . ?
N4 O8 Er1 93.96(15) . . ?
N8 O22 Er2 95.00(17) . . ?
N8 O20 Er2 95.23(16) . . ?
N7 O19 Er2 94.70(16) . . ?
C43 O23 Zn2 122.2(2) . . ?
C43 O24 Er2 142.6(2) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.2 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 O12 Er1 140.7(2) . . ?
C41 O11 Zn1 122.69(19) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 N1 C8 116.5(2) . . ?
C7 N1 Zn1 125.55(19) . . ?
C8 N1 Zn1 117.97(17) . . ?
C12 N2 C11 116.2(2) . . ?
C12 N2 Zn1 123.93(19) . . ?
C11 N2 Zn1 119.87(17) . . ?
C32 N5 C31 115.6(2) . . ?
C32 N5 Zn2 124.32(19) . . ?
C31 N5 Zn2 120.05(17) . . ?
C27 N6 C28 116.9(2) . . ?
C27 N6 Zn2 125.45(19) . . ?
C28 N6 Zn2 117.67(17) . . ?
O6 N3 O5 122.4(3) . . ?
O6 N3 O7 121.5(3) . . ?
O5 N3 O7 116.1(2) . . ?
O6 N3 Er1 172.2(3) . . ?
O5 N3 Er1 58.02(14) . . ?
O7 N3 Er1 58.53(14) . . ?
O9 N4 O8 122.9(2) . . ?
O9 N4 O10 120.9(2) . . ?
O8 N4 O10 116.1(2) . . ?
O9 N4 Er1 176.94(19) . . ?
O8 N4 Er1 60.05(13) . . ?
O10 N4 Er1 56.08(13) . . ?
O21 N8 O22 121.7(3) . . ?
O21 N8 O20 122.6(3) . . ?
O22 N8 O20 115.8(2) . . ?
O21 N8 Er2 173.3(2) . . ?
O22 N8 Er2 58.29(14) . . ?
O20 N8 Er2 57.89(14) . . ?
O18 N7 O19 122.1(3) . . ?
O18 N7 O17 121.7(3) . . ?
O19 N7 O17 116.1(2) . . ?
O18 N7 Er2 174.9(2) . . ?
O19 N7 Er2 58.97(14) . . ?
O17 N7 Er2 57.43(13) . . ?
O23 C43 O24 125.0(3) . . ?
O23 C43 C44 116.8(3) . . ?
O24 C43 C44 118.1(3) . . ?
O23 C43 H43 89.7 . . ?
O24 C43 H43 89.7 . . ?
C44 C43 H43 89.8 . . ?
O11 C41 O12 124.9(3) . . ?
O11 C41 C42 117.9(3) . . ?
O12 C41 C42 117.2(3) . . ?
O11 C41 H41 90.2 . . ?
O12 C41 H41 90.2 . . ?
C42 C41 H41 90.2 . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 118.3(2) . . ?
C6 C1 C2 118.5(2) . . ?
C3 C2 O3 125.8(2) . . ?
C3 C2 C1 122.1(3) . . ?
O3 C2 C1 112.1(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C7 123.3(2) . . ?
C5 C6 C7 117.8(3) . . ?
N1 C7 C6 127.1(3) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 112.1(2) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 115.4(2) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 115.0(3) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 113.7(2) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 127.9(3) . . ?
N2 C12 H12 116.1 . . ?
C13 C12 H12 116.0 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 116.9(3) . . ?
C18 C13 C12 123.8(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 O4 125.6(3) . . ?
C16 C17 C18 121.6(3) . . ?
O4 C17 C18 112.6(2) . . ?
O2 C18 C13 124.3(2) . . ?
O2 C18 C17 117.0(2) . . ?
C13 C18 C17 118.6(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O14 C21 C26 122.7(2) . . ?
O14 C21 C22 118.0(2) . . ?
C26 C21 C22 119.2(2) . . ?
C23 C22 O16 125.2(2) . . ?
C23 C22 C21 121.9(3) . . ?
O16 C22 C21 113.0(2) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.3(3) . . ?
C21 C26 C27 123.0(2) . . ?
C25 C26 C27 118.6(3) . . ?
N6 C27 C26 128.1(3) . . ?
N6 C27 H27 115.9 . . ?
C26 C27 H27 116.0 . . ?
N6 C28 C29 114.1(2) . . ?
N6 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N6 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 116.9(2) . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 115.2(3) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N5 C31 C30 113.7(2) . . ?
N5 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N5 C32 C33 127.3(3) . . ?
N5 C32 H32 116.4 . . ?
C33 C32 H32 116.4 . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 C32 118.0(3) . . ?
C38 C33 C32 122.9(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 O15 126.0(3) . . ?
C36 C37 C38 121.4(3) . . ?
O15 C37 C38 112.5(2) . . ?
O13 C38 C33 124.5(3) . . ?
O13 C38 C37 116.8(2) . . ?
C33 C38 C37 118.6(2) . . ?
O16 C39 H39A 109.5 . . ?
O16 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
O16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 H40A 109.4 . . ?
O15 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 O17 Er2 96.25(15) . . ?

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
Er1 O5 N3 O6 170.8(3) . . . . ?
Er1 O5 N3 O7 -7.3(3) . . . . ?
Er1 O7 N3 O6 -170.9(3) . . . . ?
Er1 O7 N3 O5 7.3(3) . . . . ?
Er1 O8 N4 O9 179.2(2) . . . . ?
Er1 O8 N4 O10 -1.5(2) . . . . ?
Er1 O10 N4 O9 -179.2(2) . . . . ?
Er1 O10 N4 O8 1.6(2) . . . . ?
Er2 O22 N8 O21 -172.1(2) . . . . ?
Er2 O22 N8 O20 7.2(2) . . . . ?
Er2 O20 N8 O21 172.1(2) . . . . ?
Er2 O20 N8 O22 -7.2(2) . . . . ?
Er2 O19 N7 O18 -174.2(3) . . . . ?
Er2 O19 N7 O17 5.9(3) . . . . ?
Zn2 O23 C43 O24 -1.3(5) . . . . ?
Zn2 O23 C43 C44 177.7(3) . . . . ?
Er2 O24 C43 O23 14.4(6) . . . . ?
Er2 O24 C43 C44 -164.6(3) . . . . ?
Zn1 O11 C41 O12 11.6(4) . . . . ?
Zn1 O11 C41 C42 -169.2(2) . . . . ?
Er1 O12 C41 O11 -26.8(5) . . . . ?
Er1 O12 C41 C42 154.0(3) . . . . ?
Zn1 O1 C1 C6 23.9(4) . . . . ?
Er1 O1 C1 C6 -173.8(2) . . . . ?
Zn1 O1 C1 C2 -157.8(2) . . . . ?
Er1 O1 C1 C2 4.6(4) . . . . ?
C19 O3 C2 C3 0.6(4) . . . . ?
Er1 O3 C2 C3 175.7(2) . . . . ?
C19 O3 C2 C1 -178.2(3) . . . . ?
Er1 O3 C2 C1 -3.1(3) . . . . ?
O1 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 O3 -0.4(4) . . . . ?
C6 C1 C2 O3 178.0(2) . . . . ?
O3 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -2.4(5) . . . . ?
O1 C1 C6 C5 176.6(3) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
O1 C1 C6 C7 1.3(5) . . . . ?
C2 C1 C6 C7 -177.0(3) . . . . ?
C4 C5 C6 C1 3.3(5) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C8 N1 C7 C6 177.9(3) . . . . ?
Zn1 N1 C7 C6 -3.3(4) . . . . ?
C1 C6 C7 N1 -12.4(5) . . . . ?
C5 C6 C7 N1 172.2(3) . . . . ?
C7 N1 C8 C9 105.0(3) . . . . ?
Zn1 N1 C8 C9 -73.9(3) . . . . ?
N1 C8 C9 C10 55.3(3) . . . . ?
C8 C9 C10 C11 53.5(3) . . . . ?
C12 N2 C11 C10 163.8(3) . . . . ?
Zn1 N2 C11 C10 -14.7(3) . . . . ?
C9 C10 C11 N2 -76.7(3) . . . . ?
C11 N2 C12 C13 170.9(3) . . . . ?
Zn1 N2 C12 C13 -10.6(4) . . . . ?
N2 C12 C13 C14 -179.9(3) . . . . ?
N2 C12 C13 C18 -6.8(5) . . . . ?
C18 C13 C14 C15 -1.4(6) . . . . ?
C12 C13 C14 C15 172.1(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 O4 -177.0(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C20 O4 C17 C16 3.1(4) . . . . ?
Er1 O4 C17 C16 178.6(3) . . . . ?
C20 O4 C17 C18 -173.6(3) . . . . ?
Er1 O4 C17 C18 1.9(3) . . . . ?
Zn1 O2 C18 C13 15.1(4) . . . . ?
Er1 O2 C18 C13 -178.8(2) . . . . ?
Zn1 O2 C18 C17 -168.80(18) . . . . ?
Er1 O2 C18 C17 -2.7(3) . . . . ?
C14 C13 C18 O2 177.4(3) . . . . ?
C12 C13 C18 O2 4.4(4) . . . . ?
C14 C13 C18 C17 1.4(4) . . . . ?
C12 C13 C18 C17 -171.6(3) . . . . ?
C16 C17 C18 O2 -176.8(3) . . . . ?
O4 C17 C18 O2 0.1(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
O4 C17 C18 C13 176.4(2) . . . . ?
Zn2 O14 C21 C26 -22.4(4) . . . . ?
Er2 O14 C21 C26 176.6(2) . . . . ?
Zn2 O14 C21 C22 159.07(19) . . . . ?
Er2 O14 C21 C22 -1.9(4) . . . . ?
C39 O16 C22 C23 0.5(4) . . . . ?
Er2 O16 C22 C23 -175.8(2) . . . . ?
C39 O16 C22 C21 -179.5(2) . . . . ?
Er2 O16 C22 C21 4.2(3) . . . . ?
O14 C21 C22 C23 178.1(3) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
O14 C21 C22 O16 -1.8(4) . . . . ?
C26 C21 C22 O16 179.6(2) . . . . ?
O16 C22 C23 C24 179.7(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
O14 C21 C26 C25 -177.6(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
O14 C21 C26 C27 -1.6(4) . . . . ?
C22 C21 C26 C27 177.0(3) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C24 C25 C26 C27 -177.0(3) . . . . ?
C28 N6 C27 C26 -176.3(3) . . . . ?
Zn2 N6 C27 C26 2.3(4) . . . . ?
C21 C26 C27 N6 12.4(5) . . . . ?
C25 C26 C27 N6 -171.6(3) . . . . ?
C27 N6 C28 C29 -110.6(3) . . . . ?
Zn2 N6 C28 C29 70.7(3) . . . . ?
N6 C28 C29 C30 -52.8(3) . . . . ?
C28 C29 C30 C31 -55.1(3) . . . . ?
C32 N5 C31 C30 -163.9(3) . . . . ?
Zn2 N5 C31 C30 14.6(3) . . . . ?
C29 C30 C31 N5 75.8(3) . . . . ?
C31 N5 C32 C33 -170.3(3) . . . . ?
Zn2 N5 C32 C33 11.3(4) . . . . ?
N5 C32 C33 C34 -178.1(3) . . . . ?
N5 C32 C33 C38 9.0(5) . . . . ?
C38 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C35 -172.6(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -1.4(5) . . . . ?
C35 C36 C37 O15 178.1(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C40 O15 C37 C36 -11.3(4) . . . . ?
Er2 O15 C37 C36 176.0(2) . . . . ?
C40 O15 C37 C38 166.9(3) . . . . ?
Er2 O15 C37 C38 -5.7(3) . . . . ?
Zn2 O13 C38 C33 -18.5(4) . . . . ?
Er2 O13 C38 C33 -176.41(19) . . . . ?
Zn2 O13 C38 C37 165.12(18) . . . . ?
Er2 O13 C38 C37 7.2(3) . . . . ?
C34 C33 C38 O13 -178.1(3) . . . . ?
C32 C33 C38 O13 -5.3(4) . . . . ?
C34 C33 C38 C37 -1.8(4) . . . . ?
C32 C33 C38 C37 171.0(2) . . . . ?
C36 C37 C38 O13 178.2(3) . . . . ?
O15 C37 C38 O13 -0.2(3) . . . . ?
C36 C37 C38 C33 1.6(4) . . . . ?
O15 C37 C38 C33 -176.7(2) . . . . ?
O18 N7 O17 Er2 174.1(3) . . . . ?
O19 N7 O17 Er2 -6.0(3) . . . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_ssr7
_database_code_depnum_ccdc_archive 'CCDC 1891364'
loop_
_audit_author_name
_audit_author_address
'Joseph Reibenspies'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cu N5 O13 Pr'
_chemical_formula_sum            'C20 H22 Cu N5 O13 Pr'
_chemical_formula_weight         744.87
_chemical_melting_point          ?
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8416(13)
_cell_length_b                   14.6648(16)
_cell_length_c                   14.8379(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.178(4)
_cell_angle_gamma                90
_cell_volume                     2527.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.444
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.7456 before and0.5110 after correction. The Ratio of minimum to maximum transmission is 0.6853. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      110.02
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5075
_reflns_number_total             5831
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00333(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+11.7940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          
;
One of the three NO3 was disordered between two positions.
The NO3 was modeled as two individual anions with their
SOF refined to 60/40
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1A, O2A, O3A, N1A, O1AA, O2AA, O3AA, N1AA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim O3A \\sim N1A \\sim O1AA \\sim O2AA \\sim O3AA \\sim N1AA:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{O1A, O2A, O3A, N1A} sigma for 1-2: 0.005, 1-3: 0.04
as
{O1AA, O2AA, O3AA, N1AA}
5. Others
 Sof(O1AA)=Sof(O2AA)=Sof(O3AA)=Sof(N1AA)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(N1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C17(H17), C18(H18), C19(H19)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.74075(2) 0.74980(2) 0.43466(2) 0.01389(8) Uani 1 1 d . . . . .
Cu1 Cu 0.44820(3) 0.72996(3) 0.46632(3) 0.01472(10) Uani 1 1 d . . . . .
O1 O 0.7955(2) 0.83969(17) 0.58953(17) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.5861(2) 0.80187(17) 0.50763(17) 0.0181(5) Uani 1 1 d . . . . .
O3 O 0.5639(2) 0.65528(16) 0.42360(16) 0.0162(5) Uani 1 1 d . . . . .
O4 O 0.7374(2) 0.59044(17) 0.35813(18) 0.0202(5) Uani 1 1 d . . . . .
O5 O 0.7476(2) 0.91707(18) 0.39782(19) 0.0247(6) Uani 1 1 d . . . . .
O6 O 0.9156(2) 0.85271(18) 0.43013(19) 0.0245(6) Uani 1 1 d . . . . .
O7 O 0.9018(3) 0.9980(2) 0.3961(2) 0.0423(8) Uani 1 1 d . . . . .
O8 O 0.9279(2) 0.66858(18) 0.49334(18) 0.0231(5) Uani 1 1 d . . . . .
O9 O 0.9497(3) 0.5563(2) 0.5920(3) 0.0471(9) Uani 1 1 d . . . . .
O10 O 0.7917(2) 0.63545(18) 0.56610(18) 0.0223(5) Uani 1 1 d . . . . .
O1A O 0.5943(9) 0.7856(7) 0.2910(6) 0.0310(14) Uani 0.535(14) 1 d D U P A 1
O2A O 0.7675(9) 0.7614(12) 0.2662(8) 0.0294(12) Uani 0.535(14) 1 d D U P A 1
O3A O 0.6279(8) 0.7929(8) 0.1511(4) 0.0424(19) Uani 0.535(14) 1 d D U P A 1
N1A N 0.6618(9) 0.7803(7) 0.2340(4) 0.0307(13) Uani 0.535(14) 1 d D U P A 1
O1AA O 0.6068(11) 0.7642(8) 0.2752(7) 0.0309(14) Uani 0.465(14) 1 d D U P A 2
O2AA O 0.7906(10) 0.7615(13) 0.2790(9) 0.0287(14) Uani 0.465(14) 1 d D U P A 2
O3AA O 0.6643(10) 0.7485(9) 0.1470(5) 0.0423(19) Uani 0.465(14) 1 d D U P A 2
N1AA N 0.6887(11) 0.7570(8) 0.2311(5) 0.0311(14) Uani 0.465(14) 1 d D U P A 2
N1 N 0.3487(3) 0.8346(2) 0.4896(2) 0.0187(6) Uani 1 1 d . . . . .
N2 N 0.3339(2) 0.6313(2) 0.4451(2) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.8577(3) 0.9244(2) 0.4080(2) 0.0229(6) Uani 1 1 d . . . . .
N4 N 0.8929(3) 0.6181(2) 0.5518(2) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.9096(3) 0.8480(3) 0.6443(3) 0.0327(9) Uani 1 1 d . . . . .
H1A H 0.961884 0.806629 0.620498 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.907961 0.832035 0.708175 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.936585 0.910896 0.641501 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.7094(3) 0.8903(2) 0.6172(2) 0.0172(7) Uani 1 1 d . . . . .
C3 C 0.5978(3) 0.8673(2) 0.5714(2) 0.0171(6) Uani 1 1 d . . . . .
C4 C 0.5046(3) 0.9158(2) 0.5929(2) 0.0197(7) Uani 1 1 d . . . . .
C5 C 0.5243(3) 0.9861(2) 0.6590(3) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.461070 1.019837 0.672369 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6341(3) 1.0064(3) 0.7042(2) 0.0226(7) Uani 1 1 d . . . . .
H6 H 0.646309 1.053134 0.749304 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7279(3) 0.9581(3) 0.6836(2) 0.0210(7) Uani 1 1 d . . . . .
H7 H 0.803823 0.971680 0.715061 0.025 Uiso 1 1 calc R . . . .
C8 C 0.3874(3) 0.9008(2) 0.5443(2) 0.0191(7) Uani 1 1 d . . . . .
H8 H 0.332458 0.945202 0.553803 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2255(3) 0.8463(3) 0.4438(3) 0.0230(7) Uani 1 1 d . . . . .
H9A H 0.211792 0.911034 0.425952 0.028 Uiso 1 1 calc R . . . .
H9B H 0.175729 0.831142 0.488137 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1915(3) 0.7869(3) 0.3590(3) 0.0247(8) Uani 1 1 d . . . . .
H10A H 0.259935 0.776398 0.331219 0.030 Uiso 1 1 calc R . . . .
H10B H 0.133327 0.819409 0.313364 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1424(3) 0.6950(3) 0.3811(3) 0.0231(7) Uani 1 1 d . . . . .
H11A H 0.064465 0.704537 0.394328 0.028 Uiso 1 1 calc R . . . .
H11B H 0.134892 0.654925 0.326611 0.028 Uiso 1 1 calc R . . . .
C12 C 0.2169(3) 0.6476(2) 0.4628(3) 0.0201(7) Uani 1 1 d . . . . .
H12A H 0.221702 0.685911 0.518309 0.024 Uiso 1 1 calc R . . . .
H12B H 0.181232 0.588703 0.474169 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3527(3) 0.5504(2) 0.4187(2) 0.0159(6) Uani 1 1 d . . . . .
H13 H 0.292060 0.507714 0.417513 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4552(3) 0.5161(2) 0.3905(2) 0.0146(6) Uani 1 1 d . . . . .
C15 C 0.5532(3) 0.5705(2) 0.3919(2) 0.0137(6) Uani 1 1 d . . . . .
C16 C 0.6460(3) 0.5315(2) 0.3576(2) 0.0155(6) Uani 1 1 d . . . . .
C17 C 0.6428(3) 0.4432(2) 0.3264(2) 0.0181(7) Uani 1 1 d . . . . .
H17 H 0.705845 0.419099 0.303138 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5457(3) 0.3886(2) 0.3290(2) 0.0200(7) Uani 1 1 d . . . . .
H18 H 0.544145 0.326773 0.309550 0.024 Uiso 1 1 calc R . . . .
C19 C 0.4532(3) 0.4251(2) 0.3599(2) 0.0180(7) Uani 1 1 d . . . . .
H19 H 0.387188 0.388474 0.360570 0.022 Uiso 1 1 calc R . . . .
C20 C 0.8269(3) 0.5582(3) 0.3111(3) 0.0291(9) Uani 1 1 d . . . . .
H20A H 0.884215 0.606409 0.311281 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.792498 0.542185 0.247623 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.864128 0.504323 0.342891 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.619(2) . ?
Pr1 O2 2.425(2) . ?
Pr1 O3 2.490(2) . ?
Pr1 O4 2.595(2) . ?
Pr1 O5 2.518(3) . ?
Pr1 O6 2.574(3) . ?
Pr1 O8 2.518(3) . ?
Pr1 O10 2.554(3) . ?
Pr1 O1A 2.529(11) . ?
Pr1 O2A 2.585(12) . ?
Pr1 O1AA 2.589(12) . ?
Pr1 O2AA 2.499(15) . ?
Cu1 O2 1.940(2) . ?
Cu1 O3 1.954(2) . ?
Cu1 N1 2.006(3) . ?
Cu1 N2 1.965(3) . ?
O1 C1 1.440(4) . ?
O1 C2 1.386(4) . ?
O2 C3 1.336(4) . ?
O3 C15 1.327(4) . ?
O4 C16 1.383(4) . ?
O4 C20 1.456(4) . ?
O5 N3 1.288(4) . ?
O6 N3 1.263(4) . ?
O7 N3 1.226(4) . ?
O8 N4 1.270(4) . ?
O9 N4 1.215(4) . ?
O10 N4 1.282(4) . ?
O1A N1A 1.274(7) . ?
O2A N1A 1.280(7) . ?
O3A N1A 1.231(6) . ?
O1AA N1AA 1.276(7) . ?
O2AA N1AA 1.278(8) . ?
O3AA N1AA 1.231(6) . ?
N1 C8 1.291(5) . ?
N1 C9 1.495(5) . ?
N2 C12 1.479(4) . ?
N2 C13 1.283(4) . ?
C2 C3 1.405(5) . ?
C2 C7 1.388(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.410(5) . ?
C4 C8 1.451(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.399(5) . ?
C9 C10 1.518(5) . ?
C10 C11 1.529(5) . ?
C11 C12 1.521(5) . ?
C13 C14 1.448(4) . ?
C14 C15 1.405(4) . ?
C14 C19 1.409(5) . ?
C15 C16 1.418(4) . ?
C16 C17 1.373(5) . ?
C17 C18 1.408(5) . ?
C18 C19 1.375(5) . ?

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
O2 Pr1 O1 61.95(8) . . ?
O2 Pr1 O3 60.42(8) . . ?
O2 Pr1 O4 122.01(8) . . ?
O2 Pr1 O5 81.31(8) . . ?
O2 Pr1 O6 120.54(8) . . ?
O2 Pr1 O8 133.24(8) . . ?
O2 Pr1 O10 87.29(8) . . ?
O2 Pr1 O1A 81.8(2) . . ?
O2 Pr1 O2A 131.0(3) . . ?
O2 Pr1 O1AA 90.0(3) . . ?
O2 Pr1 O2AA 136.5(4) . . ?
O3 Pr1 O1 113.58(8) . . ?
O3 Pr1 O4 61.86(7) . . ?
O3 Pr1 O5 126.17(8) . . ?
O3 Pr1 O6 174.45(8) . . ?
O3 Pr1 O8 115.60(8) . . ?
O3 Pr1 O10 75.86(8) . . ?
O3 Pr1 O1A 68.3(2) . . ?
O3 Pr1 O2A 103.4(3) . . ?
O3 Pr1 O1AA 68.1(2) . . ?
O3 Pr1 O2AA 108.9(3) . . ?
O4 Pr1 O1 144.81(8) . . ?
O5 Pr1 O1 71.77(9) . . ?
O5 Pr1 O4 141.33(9) . . ?
O5 Pr1 O6 50.44(8) . . ?
O5 Pr1 O8 118.21(9) . . ?
O5 Pr1 O10 142.43(9) . . ?
O5 Pr1 O1A 70.1(2) . . ?
O5 Pr1 O2A 73.2(4) . . ?
O5 Pr1 O1AA 76.2(3) . . ?
O6 Pr1 O1 70.37(8) . . ?
O6 Pr1 O4 117.45(8) . . ?
O6 Pr1 O2A 71.7(3) . . ?
O6 Pr1 O1AA 106.4(2) . . ?
O8 Pr1 O1 83.28(8) . . ?
O8 Pr1 O4 70.32(8) . . ?
O8 Pr1 O6 68.14(8) . . ?
O8 Pr1 O10 50.49(8) . . ?
O8 Pr1 O1A 143.5(2) . . ?
O8 Pr1 O2A 95.8(3) . . ?
O8 Pr1 O1AA 134.2(3) . . ?
O10 Pr1 O1 71.27(8) . . ?
O10 Pr1 O4 73.99(8) . . ?
O10 Pr1 O6 109.45(8) . . ?
O10 Pr1 O2A 136.6(4) . . ?
O10 Pr1 O1AA 139.8(3) . . ?
O1A Pr1 O1 130.4(2) . . ?
O1A Pr1 O4 82.4(2) . . ?
O1A Pr1 O6 106.3(2) . . ?
O1A Pr1 O10 143.3(2) . . ?
O1A Pr1 O2A 50.5(2) . . ?
O2A Pr1 O1 139.4(3) . . ?
O2A Pr1 O4 68.3(4) . . ?
O1AA Pr1 O1 139.8(3) . . ?
O1AA Pr1 O4 73.7(3) . . ?
O2AA Pr1 O1 135.5(3) . . ?
O2AA Pr1 O4 69.1(4) . . ?
O2AA Pr1 O5 73.1(5) . . ?
O2AA Pr1 O6 66.4(3) . . ?
O2AA Pr1 O8 90.1(3) . . ?
O2AA Pr1 O10 133.5(4) . . ?
O2AA Pr1 O1AA 50.4(2) . . ?
O2 Cu1 Pr1 39.16(7) . . ?
O2 Cu1 O3 78.87(10) . . ?
O2 Cu1 N1 90.92(11) . . ?
O2 Cu1 N2 164.22(11) . . ?
O3 Cu1 Pr1 41.32(7) . . ?
O3 Cu1 N1 163.24(11) . . ?
O3 Cu1 N2 92.29(11) . . ?
N1 Cu1 Pr1 125.00(8) . . ?
N2 Cu1 Pr1 133.60(8) . . ?
N2 Cu1 N1 100.47(12) . . ?
C1 O1 Pr1 125.7(2) . . ?
C2 O1 Pr1 117.2(2) . . ?
C2 O1 C1 116.8(3) . . ?
Cu1 O2 Pr1 110.48(10) . . ?
C3 O2 Pr1 124.0(2) . . ?
C3 O2 Cu1 125.4(2) . . ?
Cu1 O3 Pr1 107.48(10) . . ?
C15 O3 Pr1 124.53(19) . . ?
C15 O3 Cu1 128.0(2) . . ?
C16 O4 Pr1 120.72(19) . . ?
C16 O4 C20 115.8(3) . . ?
C20 O4 Pr1 123.4(2) . . ?
N3 O5 Pr1 97.5(2) . . ?
N3 O6 Pr1 95.53(19) . . ?
N4 O8 Pr1 97.44(19) . . ?
N4 O10 Pr1 95.37(19) . . ?
N1A O1A Pr1 97.5(6) . . ?
N1A O2A Pr1 94.7(7) . . ?
O1A N1A Pr1 57.4(5) . . ?
O1A N1A O2A 117.3(7) . . ?
O2A N1A Pr1 59.9(6) . . ?
O3A N1A Pr1 179.3(6) . . ?
O3A N1A O1A 121.9(8) . . ?
O3A N1A O2A 120.7(8) . . ?
N1AA O1AA Pr1 94.1(6) . . ?
N1AA O2AA Pr1 98.3(8) . . ?
O1AA N1AA Pr1 60.5(6) . . ?
O1AA N1AA O2AA 116.1(8) . . ?
O2AA N1AA Pr1 56.5(7) . . ?
O3AA N1AA Pr1 171.9(8) . . ?
O3AA N1AA O1AA 118.5(9) . . ?
O3AA N1AA O2AA 125.4(9) . . ?
C8 N1 Cu1 122.3(2) . . ?
C8 N1 C9 113.3(3) . . ?
C9 N1 Cu1 124.3(2) . . ?
C12 N2 Cu1 119.5(2) . . ?
C13 N2 Cu1 125.1(2) . . ?
C13 N2 C12 115.3(3) . . ?
O5 N3 Pr1 57.07(16) . . ?
O6 N3 Pr1 59.46(17) . . ?
O6 N3 O5 116.5(3) . . ?
O7 N3 Pr1 177.5(3) . . ?
O7 N3 O5 120.4(3) . . ?
O7 N3 O6 123.0(3) . . ?
O8 N4 Pr1 57.42(17) . . ?
O8 N4 O10 115.9(3) . . ?
O9 N4 Pr1 172.1(3) . . ?
O9 N4 O8 123.2(3) . . ?
O9 N4 O10 120.9(3) . . ?
O10 N4 Pr1 59.11(17) . . ?
O1 C2 C3 113.9(3) . . ?
O1 C2 C7 124.8(3) . . ?
C7 C2 C3 121.3(3) . . ?
O2 C3 C2 118.3(3) . . ?
O2 C3 C4 123.2(3) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C8 121.9(3) . . ?
C5 C4 C8 118.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C5 C6 C7 120.0(3) . . ?
C2 C7 C6 119.6(3) . . ?
N1 C8 C4 128.0(3) . . ?
N1 C9 C10 112.9(3) . . ?
C9 C10 C11 112.3(3) . . ?
C12 C11 C10 112.8(3) . . ?
N2 C12 C11 110.5(3) . . ?
N2 C13 C14 127.9(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 C19 120.3(3) . . ?
C19 C14 C13 117.4(3) . . ?
O3 C15 C14 124.0(3) . . ?
O3 C15 C16 118.5(3) . . ?
C14 C15 C16 117.5(3) . . ?
O4 C16 C15 114.0(3) . . ?
C17 C16 O4 124.2(3) . . ?
C17 C16 C15 121.8(3) . . ?
C16 C17 C18 119.8(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C14 120.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1891363'
loop_
_audit_author_name
_audit_author_address
'Abhineet Verma'
;Banaras Hindu University
India
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cu Dy N5 O13'
_chemical_formula_weight         766.46

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7752(5)
_cell_length_b                   14.6236(6)
_cell_length_c                   14.7256(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.653(2)
_cell_angle_gamma                90
_cell_volume                     2491.98(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    17277
_cell_measurement_theta_min      2.470
_cell_measurement_theta_max      27.56

_exptl_crystal_description       PLATE
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    3.908
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7740. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.5
_diffrn_reflns_number            139300
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         2.470
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5759
_reflns_number_gt                5453
_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       'SAINT V8.38A (?, 2016)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0060P)²+9.3745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00375(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     401
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.26218(2) 0.25103(2) 0.56613(2) 0.01246(6) Uani 1 1 d . . . . .
Cu1 Cu 0.54882(3) 0.26987(2) 0.53350(2) 0.00990(8) Uani 1 1 d . . . . .
O1 O 0.43274(17) 0.34422(13) 0.57583(14) 0.0131(4) Uani 1 1 d . . . . .
O2 O 0.41022(18) 0.19860(14) 0.49417(15) 0.0155(4) Uani 1 1 d . . . . .
O3 O 0.25775(18) 0.40685(15) 0.64190(16) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.20026(18) 0.16338(15) 0.41401(15) 0.0171(4) Uani 1 1 d . . . . .
O5 O 0.0921(2) 0.15040(17) 0.57260(18) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.2618(2) 0.08972(16) 0.60099(17) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.1109(3) 0.00315(19) 0.6024(2) 0.0446(8) Uani 1 1 d . . . . .
O11 O 0.08007(19) 0.32636(16) 0.51009(16) 0.0206(5) Uani 1 1 d . . . . .
O12 O 0.21900(19) 0.36198(15) 0.43949(16) 0.0194(5) Uani 1 1 d . . . . .
O13 O 0.0577(3) 0.4395(2) 0.4096(3) 0.0519(9) Uani 1 1 d . . . . .
O1A O 0.4106(9) 0.2111(7) 0.7023(6) 0.0298(14) Uani 0.424(10) 1 d D U P A 1
O2A O 0.2400(9) 0.2369(10) 0.7306(7) 0.0278(13) Uani 0.424(10) 1 d D U P A 1
O3A O 0.3798(8) 0.1995(7) 0.8434(4) 0.0393(18) Uani 0.424(10) 1 d D U P A 1
N1A N 0.3457(9) 0.2151(8) 0.7612(5) 0.0307(13) Uani 0.424(10) 1 d D U P A 1
O1AA O 0.3919(6) 0.2373(5) 0.7170(5) 0.0280(12) Uani 0.576(10) 1 d D U P A 2
O2AA O 0.2082(6) 0.2421(7) 0.7170(5) 0.0261(11) Uani 0.576(10) 1 d D U P A 2
O3AA O 0.3327(7) 0.2456(6) 0.8476(3) 0.0444(16) Uani 0.576(10) 1 d D U P A 2
N1AA N 0.3116(7) 0.2422(5) 0.7631(3) 0.0287(12) Uani 0.576(10) 1 d D U P A 2
N1 N 0.6633(2) 0.36803(17) 0.55445(16) 0.0116(5) Uani 1 1 d . . . . .
N2 N 0.6474(2) 0.16485(17) 0.50877(17) 0.0131(5) Uani 1 1 d . . . . .
N3 N 0.1521(3) 0.07976(19) 0.59232(19) 0.0226(6) Uani 1 1 d . . . . .
N5 N 0.1165(2) 0.37713(19) 0.4517(2) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.1663(3) 0.4383(3) 0.6876(3) 0.0333(9) Uani 1 1 d . . . . .
H1A H 0.107704 0.390259 0.684938 0.050 Uiso 1 1 calc R U . . .
H1B H 0.130834 0.493281 0.656525 0.050 Uiso 1 1 calc R U . . .
H1C H 0.198386 0.452530 0.752270 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3489(2) 0.4668(2) 0.6433(2) 0.0128(5) Uani 1 1 d . . . . .
C3 C 0.4429(2) 0.42889(19) 0.60860(19) 0.0107(5) Uani 1 1 d . . . . .
C4 C 0.5407(2) 0.48303(19) 0.61018(19) 0.0108(5) Uani 1 1 d . . . . .
C5 C 0.5421(3) 0.5743(2) 0.6424(2) 0.0138(5) Uani 1 1 d . . . . .
H5 H 0.608403 0.611304 0.642227 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4488(3) 0.6099(2) 0.6740(2) 0.0162(6) Uani 1 1 d . . . . .
H6 H 0.450189 0.671413 0.694902 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3516(3) 0.5552(2) 0.6752(2) 0.0153(6) Uani 1 1 d . . . . .
H7 H 0.287442 0.579229 0.698129 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6441(2) 0.4495(2) 0.58155(19) 0.0123(5) Uani 1 1 d . . . . .
H8 H 0.704964 0.492472 0.582850 0.015 Uiso 1 1 calc R U . . .
C9 C 0.7808(3) 0.3524(2) 0.5358(2) 0.0165(6) Uani 1 1 d . . . . .
H9A H 0.816376 0.411691 0.524733 0.020 Uiso 1 1 calc R U . . .
H9B H 0.776141 0.314609 0.479401 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8555(3) 0.3042(2) 0.6168(2) 0.0200(6) Uani 1 1 d . . . . .
H10A H 0.863070 0.343851 0.672068 0.024 Uiso 1 1 calc R U . . .
H10B H 0.933729 0.294995 0.602750 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8065(3) 0.2114(2) 0.6388(2) 0.0197(6) Uani 1 1 d . . . . .
H11A H 0.865383 0.178238 0.683474 0.024 Uiso 1 1 calc R U . . .
H11B H 0.738326 0.221368 0.668151 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7713(3) 0.1530(2) 0.5529(2) 0.0185(6) Uani 1 1 d . . . . .
H12A H 0.820477 0.169130 0.507567 0.022 Uiso 1 1 calc R U . . .
H12B H 0.785374 0.087929 0.569718 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6075(3) 0.0984(2) 0.4548(2) 0.0152(6) Uani 1 1 d . . . . .
H13 H 0.662053 0.053234 0.445121 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4903(3) 0.0840(2) 0.4073(2) 0.0146(6) Uani 1 1 d . . . . .
C15 C 0.3973(3) 0.13296(19) 0.4302(2) 0.0129(5) Uani 1 1 d . . . . .
C16 C 0.2847(3) 0.1120(2) 0.3844(2) 0.0146(6) Uani 1 1 d . . . . .
C17 C 0.2652(3) 0.0447(2) 0.3178(2) 0.0178(6) Uani 1 1 d . . . . .
H17 H 0.188769 0.032079 0.286550 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3584(3) -0.0051(2) 0.2963(2) 0.0198(6) Uani 1 1 d . . . . .
H18 H 0.345075 -0.051738 0.250676 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4688(3) 0.0135(2) 0.3411(2) 0.0187(6) Uani 1 1 d . . . . .
H19 H 0.531389 -0.021599 0.327367 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0843(3) 0.1538(3) 0.3625(3) 0.0380(10) Uani 1 1 d . . . . .
H20A H 0.059320 0.090066 0.365360 0.057 Uiso 1 1 calc R U . . .
H20B H 0.082558 0.171011 0.297975 0.057 Uiso 1 1 calc R U . . .
H20C H 0.032215 0.193642 0.389226 0.057 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 O2 2.331(2) . ?
Dy1 O1 2.409(2) . ?
Dy1 O6 2.414(2) . ?
Dy1 O11 2.416(2) . ?
Dy1 O2AA 2.424(8) . ?
Dy1 O12 2.453(2) . ?
Dy1 O1AA 2.460(7) . ?
Dy1 O1A 2.474(11) . ?
Dy1 O2A 2.492(11) . ?
Dy1 O5 2.501(2) . ?
Dy1 O3 2.542(2) . ?
Dy1 O4 2.567(2) . ?
Cu1 O2 1.933(2) . ?
Cu1 O1 1.937(2) . ?
Cu1 N1 1.954(2) . ?
Cu1 N2 1.999(2) . ?
O1 C3 1.326(3) . ?
O2 C15 1.334(3) . ?
O3 C2 1.383(3) . ?
O3 C1 1.446(4) . ?
O4 C16 1.380(4) . ?
O4 C20 1.441(4) . ?
O5 N3 1.255(4) . ?
O6 N3 1.283(4) . ?
O7 N3 1.241(4) . ?
O11 N5 1.269(4) . ?
O12 N5 1.272(4) . ?
O13 N5 1.240(4) . ?
O1A N1A 1.259(7) . ?
O2A N1A 1.284(7) . ?
O3A N1A 1.224(6) . ?
O1AA N1AA 1.264(7) . ?
O2AA N1AA 1.280(7) . ?
O3AA N1AA 1.224(5) . ?
N1 C8 1.290(4) . ?
N1 C9 1.478(4) . ?
N2 C13 1.287(4) . ?
N2 C12 1.493(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.375(4) . ?
C2 C3 1.415(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.416(4) . ?
C4 C8 1.446(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.533(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.443(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C19 1.410(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O2 Dy1 O1 61.82(7) . . ?
O2 Dy1 O6 78.83(8) . . ?
O1 Dy1 O6 125.06(7) . . ?
O2 Dy1 O11 133.30(8) . . ?
O1 Dy1 O11 116.09(7) . . ?
O6 Dy1 O11 118.79(8) . . ?
O2 Dy1 O2AA 138.1(2) . . ?
O1 Dy1 O2AA 109.46(19) . . ?
O6 Dy1 O2AA 75.0(2) . . ?
O11 Dy1 O2AA 88.3(2) . . ?
O2 Dy1 O12 86.52(8) . . ?
O1 Dy1 O12 74.00(7) . . ?
O6 Dy1 O12 143.09(8) . . ?
O11 Dy1 O12 52.61(7) . . ?
O2AA Dy1 O12 132.8(2) . . ?
O2 Dy1 O1AA 89.55(18) . . ?
O1 Dy1 O1AA 67.73(15) . . ?
O6 Dy1 O1AA 75.74(17) . . ?
O11 Dy1 O1AA 135.16(18) . . ?
O2AA Dy1 O1AA 52.60(16) . . ?
O12 Dy1 O1AA 138.33(16) . . ?
O2 Dy1 O1A 79.3(2) . . ?
O1 Dy1 O1A 68.2(2) . . ?
O6 Dy1 O1A 68.0(2) . . ?
O11 Dy1 O1A 146.5(2) . . ?
O12 Dy1 O1A 142.0(2) . . ?
O2 Dy1 O2A 129.5(3) . . ?
O1 Dy1 O2A 103.0(3) . . ?
O6 Dy1 O2A 73.0(3) . . ?
O11 Dy1 O2A 97.1(3) . . ?
O12 Dy1 O2A 138.5(3) . . ?
O1A Dy1 O2A 51.6(2) . . ?
O2 Dy1 O5 119.69(8) . . ?
O1 Dy1 O5 174.30(8) . . ?
O6 Dy1 O5 51.98(8) . . ?
O11 Dy1 O5 67.35(8) . . ?
O2AA Dy1 O5 65.53(19) . . ?
O12 Dy1 O5 111.29(8) . . ?
O1AA Dy1 O5 106.59(15) . . ?
O1A Dy1 O5 106.3(2) . . ?
O2A Dy1 O5 71.7(3) . . ?
O2 Dy1 O3 124.91(7) . . ?
O1 Dy1 O3 63.35(7) . . ?
O6 Dy1 O3 141.40(8) . . ?
O11 Dy1 O3 69.65(8) . . ?
O2AA Dy1 O3 67.4(2) . . ?
O12 Dy1 O3 73.89(8) . . ?
O1AA Dy1 O3 74.71(18) . . ?
O1A Dy1 O3 85.7(2) . . ?
O2A Dy1 O3 68.5(3) . . ?
O5 Dy1 O3 115.41(8) . . ?
O2 Dy1 O4 63.55(7) . . ?
O1 Dy1 O4 115.68(7) . . ?
O6 Dy1 O4 71.72(8) . . ?
O11 Dy1 O4 80.71(7) . . ?
O2AA Dy1 O4 133.8(2) . . ?
O12 Dy1 O4 71.42(7) . . ?
O1AA Dy1 O4 140.90(19) . . ?
O1A Dy1 O4 129.3(2) . . ?
O2A Dy1 O4 138.0(3) . . ?
O5 Dy1 O4 68.85(8) . . ?
O3 Dy1 O4 143.62(7) . . ?
O2 Cu1 O1 78.00(8) . . ?
O2 Cu1 N1 164.35(10) . . ?
O1 Cu1 N1 92.52(9) . . ?
O2 Cu1 N2 91.01(9) . . ?
O1 Cu1 N2 163.29(9) . . ?
N1 Cu1 N2 100.75(10) . . ?
O2 Cu1 Dy1 38.55(6) . . ?
O1 Cu1 Dy1 41.05(6) . . ?
N1 Cu1 Dy1 133.57(7) . . ?
N2 Cu1 Dy1 124.79(7) . . ?
C3 O1 Cu1 128.29(18) . . ?
C3 O1 Dy1 124.58(17) . . ?
Cu1 O1 Dy1 107.07(8) . . ?
C15 O2 Cu1 125.42(18) . . ?
C15 O2 Dy1 124.10(18) . . ?
Cu1 O2 Dy1 110.33(9) . . ?
C2 O3 C1 115.8(2) . . ?
C2 O3 Dy1 119.71(17) . . ?
C1 O3 Dy1 124.50(19) . . ?
C16 O4 C20 116.7(3) . . ?
C16 O4 Dy1 116.24(17) . . ?
C20 O4 Dy1 126.6(2) . . ?
N3 O5 Dy1 94.15(18) . . ?
N3 O6 Dy1 97.55(18) . . ?
N5 O11 Dy1 96.23(17) . . ?
N5 O12 Dy1 94.38(17) . . ?
N1A O1A Dy1 96.9(6) . . ?
N1A O2A Dy1 95.3(6) . . ?
O3A N1A O1A 122.9(8) . . ?
O3A N1A O2A 120.9(8) . . ?
O1A N1A O2A 116.2(7) . . ?
O3A N1A Dy1 179.3(7) . . ?
O1A N1A Dy1 57.7(5) . . ?
O2A N1A Dy1 58.6(5) . . ?
N1AA O1AA Dy1 94.6(4) . . ?
N1AA O2AA Dy1 95.8(4) . . ?
O3AA N1AA O1AA 121.1(7) . . ?
O3AA N1AA O2AA 122.3(7) . . ?
O1AA N1AA O2AA 116.6(5) . . ?
O3AA N1AA Dy1 175.1(6) . . ?
O1AA N1AA Dy1 59.2(4) . . ?
O2AA N1AA Dy1 57.7(4) . . ?
C8 N1 C9 115.1(2) . . ?
C8 N1 Cu1 125.0(2) . . ?
C9 N1 Cu1 119.93(19) . . ?
C13 N2 C12 113.4(2) . . ?
C13 N2 Cu1 122.3(2) . . ?
C12 N2 Cu1 124.26(19) . . ?
O7 N3 O5 123.7(3) . . ?
O7 N3 O6 120.0(3) . . ?
O5 N3 O6 116.3(3) . . ?
O7 N3 Dy1 175.9(3) . . ?
O5 N3 Dy1 60.07(15) . . ?
O6 N3 Dy1 56.24(15) . . ?
O13 N5 O11 122.8(3) . . ?
O13 N5 O12 120.9(3) . . ?
O11 N5 O12 116.2(3) . . ?
O13 N5 Dy1 172.6(3) . . ?
O11 N5 Dy1 57.49(15) . . ?
O12 N5 Dy1 59.17(15) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 O3 124.8(3) . . ?
C7 C2 C3 121.4(3) . . ?
O3 C2 C3 113.8(2) . . ?
O1 C3 C4 123.7(3) . . ?
O1 C3 C2 118.2(3) . . ?
C4 C3 C2 118.1(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C8 122.7(3) . . ?
C5 C4 C8 117.3(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.1(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C4 127.4(3) . . ?
N1 C8 H8 116.3 . . ?
C4 C8 H8 116.3 . . ?
N1 C9 C10 110.6(2) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 113.0(3) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 112.1(3) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C11 113.1(2) . . ?
N2 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 C14 128.0(3) . . ?
N2 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C15 C14 C19 119.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
C19 C14 C13 118.4(3) . . ?
O2 C15 C14 123.1(3) . . ?
O2 C15 C16 118.0(3) . . ?
C14 C15 C16 118.9(3) . . ?
C17 C16 O4 125.3(3) . . ?
C17 C16 C15 121.0(3) . . ?
O4 C16 C15 113.7(3) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
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 . . ?

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
Dy1 O1A N1A O3A 179.5(9) . . . . ?
Dy1 O1A N1A O2A -0.7(11) . . . . ?
Dy1 O2A N1A O3A -179.5(9) . . . . ?
Dy1 O2A N1A O1A 0.7(11) . . . . ?
Dy1 O1AA N1AA O3AA -174.3(7) . . . . ?
Dy1 O1AA N1AA O2AA 6.6(8) . . . . ?
Dy1 O2AA N1AA O3AA 174.2(7) . . . . ?
Dy1 O2AA N1AA O1AA -6.7(8) . . . . ?
Dy1 O5 N3 O7 -178.2(3) . . . . ?
Dy1 O5 N3 O6 1.0(3) . . . . ?
Dy1 O6 N3 O7 178.2(3) . . . . ?
Dy1 O6 N3 O5 -1.1(3) . . . . ?
Dy1 O11 N5 O13 -171.2(3) . . . . ?
Dy1 O11 N5 O12 7.4(3) . . . . ?
Dy1 O12 N5 O13 171.4(3) . . . . ?
Dy1 O12 N5 O11 -7.2(3) . . . . ?
C1 O3 C2 C7 -7.4(5) . . . . ?
Dy1 O3 C2 C7 174.3(2) . . . . ?
C1 O3 C2 C3 172.2(3) . . . . ?
Dy1 O3 C2 C3 -6.0(3) . . . . ?
Cu1 O1 C3 C4 6.1(4) . . . . ?
Dy1 O1 C3 C4 -177.3(2) . . . . ?
Cu1 O1 C3 C2 -174.38(19) . . . . ?
Dy1 O1 C3 C2 2.2(3) . . . . ?
C7 C2 C3 O1 -177.6(3) . . . . ?
O3 C2 C3 O1 2.7(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
O3 C2 C3 C4 -177.8(2) . . . . ?
O1 C3 C4 C5 177.0(3) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
O1 C3 C4 C8 -4.2(4) . . . . ?
C2 C3 C4 C8 176.3(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C8 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
O3 C2 C7 C6 179.6(3) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C5 C6 C7 C2 -1.2(5) . . . . ?
C9 N1 C8 C4 -175.9(3) . . . . ?
Cu1 N1 C8 C4 6.3(4) . . . . ?
C3 C4 C8 N1 -2.4(5) . . . . ?
C5 C4 C8 N1 176.4(3) . . . . ?
C8 N1 C9 C10 99.9(3) . . . . ?
Cu1 N1 C9 C10 -82.2(3) . . . . ?
N1 C9 C10 C11 59.1(3) . . . . ?
C9 C10 C11 C12 48.0(3) . . . . ?
C13 N2 C12 C11 -160.2(3) . . . . ?
Cu1 N2 C12 C11 17.3(4) . . . . ?
C10 C11 C12 N2 -92.3(3) . . . . ?
C12 N2 C13 C14 174.6(3) . . . . ?
Cu1 N2 C13 C14 -3.0(4) . . . . ?
N2 C13 C14 C15 -14.1(5) . . . . ?
N2 C13 C14 C19 171.0(3) . . . . ?
Cu1 O2 C15 C14 24.2(4) . . . . ?
Dy1 O2 C15 C14 -160.8(2) . . . . ?
Cu1 O2 C15 C16 -156.2(2) . . . . ?
Dy1 O2 C15 C16 18.8(4) . . . . ?
C19 C14 C15 O2 177.8(3) . . . . ?
C13 C14 C15 O2 3.0(4) . . . . ?
C19 C14 C15 C16 -1.8(4) . . . . ?
C13 C14 C15 C16 -176.6(3) . . . . ?
C20 O4 C16 C17 -8.5(5) . . . . ?
Dy1 O4 C16 C17 164.4(2) . . . . ?
C20 O4 C16 C15 172.6(3) . . . . ?
Dy1 O4 C16 C15 -14.5(3) . . . . ?
O2 C15 C16 C17 -179.8(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
O2 C15 C16 O4 -0.8(4) . . . . ?
C14 C15 C16 O4 178.8(3) . . . . ?
O4 C16 C17 C18 -177.6(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C14 -1.6(5) . . . . ?
C15 C14 C19 C18 2.7(5) . . . . ?
C13 C14 C19 C18 177.7(3) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_L-Cu-Nd
_database_code_depnum_ccdc_archive 'CCDC 1913571'
loop_
_audit_author_name
_audit_author_address
'Joseph Reibenspies'
;Professor
United States of America
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-12-28 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            'C20 H22 Cu N5 Nd O13'
_chemical_formula_weight         748.20

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8049(9)
_cell_length_b                   14.7000(11)
_cell_length_c                   14.8759(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.951(3)
_cell_angle_gamma                90
_cell_volume                     2534.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      33.17

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.943
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker CMOS area detector'

_diffrn_measurement_method       'ω and φ scan'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64039
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.433
_diffrn_reflns_theta_max         33.228
_diffrn_reflns_theta_full        12.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             9689
_reflns_number_gt                7641
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0218P)²+4.2003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9689
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.25903(2) 0.74949(2) 0.56560(2) 0.01466(3) Uani 1 1 d . . . . .
Cu Cu 0.55108(2) 0.73035(2) 0.53442(2) 0.01523(5) Uani 1 1 d . . . . .
O2 O 0.43576(13) 0.65608(10) 0.57675(11) 0.0175(3) Uani 1 1 d . . . . .
O3 O 0.20352(14) 0.83815(11) 0.41134(12) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.41306(13) 0.80182(11) 0.49345(11) 0.0204(3) Uani 1 1 d . . . . .
O10 O 0.07269(14) 0.66943(12) 0.50651(12) 0.0260(3) Uani 1 1 d . . . . .
O8 O 0.21060(15) 0.63509(12) 0.43589(13) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.26121(14) 0.59109(11) 0.64170(12) 0.0222(3) Uani 1 1 d . . . . .
O11 O 0.08512(15) 0.85193(13) 0.57001(14) 0.0297(4) Uani 1 1 d . . . . .
O13 O 0.25320(16) 0.91542(12) 0.60071(14) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.66563(15) 0.63275(12) 0.55500(12) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.65032(16) 0.83471(12) 0.51126(14) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.10955(18) 0.61889(14) 0.44885(15) 0.0275(4) Uani 1 1 d . . . . .
N5 N 0.1435(2) 0.92315(14) 0.59142(15) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.40131(19) 0.86646(14) 0.42977(15) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.28902(19) 0.88853(15) 0.38331(15) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.2192(2) 0.76123(14) 0.72588(15) 0.0451(6) Uani 1 1 d . . . . .
O9 O 0.0522(2) 0.55738(18) 0.4083(2) 0.0612(8) Uani 1 1 d . . . . .
O5 O 0.3977(2) 0.7748(2) 0.71557(17) 0.0619(8) Uani 1 1 d . . . . .
C18 C 0.44603(17) 0.57151(13) 0.60823(13) 0.0140(3) Uani 1 1 d . . . . .
O12 O 0.1001(2) 0.99672(15) 0.60370(18) 0.0548(7) Uani 1 1 d . . . . .
C12 C 0.64693(18) 0.55165(14) 0.58146(14) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.707914 0.509232 0.582686 0.020 Uiso 1 1 calc R U . . .
C14 C 0.54702(19) 0.42644(14) 0.64056(15) 0.0192(4) Uani 1 1 d . . . . .
H14 H 0.613519 0.390111 0.640334 0.023 Uiso 1 1 calc R U . . .
C13 C 0.54455(17) 0.51756(13) 0.60942(14) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.35314(18) 0.53265(14) 0.64248(14) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.35656(19) 0.44421(15) 0.67302(16) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.292812 0.419725 0.695444 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6116(2) 0.90035(15) 0.45655(17) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.666614 0.944704 0.446871 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4946(2) 0.91470(15) 0.40809(16) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.4538(2) 0.39012(15) 0.67114(16) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.455359 0.328602 0.690897 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1714(2) 0.5589(2) 0.6879(2) 0.0354(6) Uani 1 1 d . . . . .
H20A H 0.110681 0.605020 0.683400 0.053 Uiso 1 1 calc R U . . .
H20B H 0.138584 0.502400 0.659019 0.053 Uiso 1 1 calc R U . . .
H20C H 0.204180 0.547391 0.752483 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0889(2) 0.8459(2) 0.3570(2) 0.0405(7) Uani 1 1 d . . . . .
H19A H 0.035808 0.807383 0.383240 0.061 Uiso 1 1 calc R U . . .
H19B H 0.063402 0.909397 0.356595 0.061 Uiso 1 1 calc R U . . .
H19C H 0.089752 0.826331 0.294129 0.061 Uiso 1 1 calc R U . . .
C11 C 0.78261(19) 0.64921(16) 0.53703(17) 0.0229(4) Uani 1 1 d . . . . .
H11A H 0.777635 0.687487 0.481669 0.028 Uiso 1 1 calc R U . . .
H11B H 0.818445 0.590532 0.525470 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2709(2) 0.95541(16) 0.31689(16) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.194950 0.968499 0.285288 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4746(2) 0.98475(16) 0.34167(17) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.537734 1.018892 0.328357 0.032 Uiso 1 1 calc R U . . .
C8 C 0.77369(19) 0.84704(16) 0.55708(19) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.786534 0.911547 0.575309 0.032 Uiso 1 1 calc R U . . .
H8B H 0.823993 0.832751 0.512763 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8571(2) 0.69647(18) 0.61808(19) 0.0284(5) Uani 1 1 d . . . . .
H10A H 0.935153 0.706293 0.604524 0.034 Uiso 1 1 calc R U . . .
H10B H 0.865076 0.656363 0.672384 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3232(3) 0.7688(3) 0.76555(19) 0.0711(12) Uani 1 1 d . . . . .
C4 C 0.3646(2) 1.00372(17) 0.29631(17) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.352219 1.049867 0.250783 0.035 Uiso 1 1 calc R U . . .
O6A O 0.372(2) 0.797(2) 0.8446(10) 0.064(7) Uani 0.46(5) 1 d . . P . .
O6B O 0.331(2) 0.749(2) 0.8509(5) 0.074(7) Uani 0.54(5) 1 d . . P . .
C9 C 0.8077(2) 0.7877(2) 0.64052(18) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.739160 0.776824 0.668423 0.035 Uiso 1 1 calc R U . . .
H9B H 0.865893 0.820012 0.686079 0.035 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
Nd1 O1 2.4066(15) . Y
Nd1 O2 2.4768(15) . Y
Nd1 O13 2.4982(17) . Y
Nd1 O10 2.5023(17) . Y
Nd1 O7 2.522(2) . Y
Nd1 O5 2.531(2) . Y
Nd1 O8 2.5415(17) . Y
Nd1 O11 2.5569(17) . Y
Nd1 O4 2.5871(16) . Y
Nd1 O3 2.6120(16) . Y
Nd1 N3 2.940(3) . Y
Nd1 N4 2.941(2) . Y
Cu O1 1.9371(15) . Y
Cu O2 1.9410(15) . Y
Cu N2 1.9553(18) . Y
Cu N1 1.9994(18) . Y
O2 C18 1.326(2) . ?
O3 C2 1.379(3) . ?
O3 C19 1.443(3) . ?
O1 C1 1.330(2) . ?
O10 N4 1.272(3) . ?
O8 N4 1.267(3) . ?
O4 C17 1.382(3) . ?
O4 C20 1.448(3) . ?
O11 N5 1.260(3) . ?
O13 N5 1.281(3) . ?
N2 C12 1.288(3) . ?
N2 C11 1.475(3) . ?
N1 C7 1.289(3) . ?
N1 C8 1.497(3) . ?
N4 O9 1.219(3) . ?
N5 O12 1.225(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.381(3) . ?
O7 N3 1.262(5) . ?
O5 N3 1.258(5) . ?
C18 C13 1.405(3) . ?
C18 C17 1.415(3) . ?
C12 C13 1.441(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.376(3) . ?
C14 C13 1.416(3) . ?
C14 H14 0.9500 . ?
C17 C16 1.375(3) . ?
C16 C15 1.401(3) . ?
C16 H16 0.9500 . ?
C7 C6 1.447(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.416(3) . ?
C15 H15 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C10 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C5 C4 1.373(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.524(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 O6A 1.279(10) . ?
N3 O6B 1.289(11) . ?
C4 H4 0.9500 . ?
O6A O6B 0.880(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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 Nd1 O2 60.59(5) . . ?
O1 Nd1 O13 80.46(6) . . ?
O2 Nd1 O13 125.71(6) . . ?
O1 Nd1 O10 133.00(6) . . ?
O2 Nd1 O10 115.84(5) . . ?
O13 Nd1 O10 118.38(6) . . ?
O1 Nd1 O7 133.79(8) . . ?
O2 Nd1 O7 106.29(6) . . ?
O13 Nd1 O7 73.62(7) . . ?
O10 Nd1 O7 93.15(8) . . ?
O1 Nd1 O5 85.94(9) . . ?
O2 Nd1 O5 68.11(6) . . ?
O13 Nd1 O5 73.20(8) . . ?
O10 Nd1 O5 139.18(9) . . ?
O7 Nd1 O5 50.37(9) . . ?
O1 Nd1 O8 87.30(6) . . ?
O2 Nd1 O8 75.47(5) . . ?
O13 Nd1 O8 142.53(6) . . ?
O10 Nd1 O8 50.67(5) . . ?
O7 Nd1 O8 135.04(7) . . ?
O5 Nd1 O8 141.36(7) . . ?
O1 Nd1 O11 120.10(6) . . ?
O2 Nd1 O11 174.28(6) . . ?
O13 Nd1 O11 50.61(6) . . ?
O10 Nd1 O11 68.25(6) . . ?
O7 Nd1 O11 68.94(7) . . ?
O5 Nd1 O11 106.17(7) . . ?
O8 Nd1 O11 110.08(6) . . ?
O1 Nd1 O4 122.50(5) . . ?
O2 Nd1 O4 62.19(5) . . ?
O13 Nd1 O4 141.78(6) . . ?
O10 Nd1 O4 70.46(6) . . ?
O7 Nd1 O4 68.66(6) . . ?
O5 Nd1 O4 78.21(9) . . ?
O8 Nd1 O4 73.67(6) . . ?
O11 Nd1 O4 117.40(6) . . ?
O1 Nd1 O3 62.19(5) . . ?
O2 Nd1 O3 113.77(5) . . ?
O13 Nd1 O3 71.59(6) . . ?
O10 Nd1 O3 82.47(6) . . ?
O7 Nd1 O3 137.37(6) . . ?
O5 Nd1 O3 135.50(9) . . ?
O8 Nd1 O3 71.36(6) . . ?
O11 Nd1 O3 70.13(6) . . ?
O4 Nd1 O3 144.44(6) . . ?
O1 Nd1 N3 110.43(10) . . ?
O2 Nd1 N3 86.20(7) . . ?
O13 Nd1 N3 72.93(8) . . ?
O10 Nd1 N3 116.17(10) . . ?
O7 Nd1 N3 25.25(10) . . ?
O5 Nd1 N3 25.18(11) . . ?
O8 Nd1 N3 144.03(9) . . ?
O11 Nd1 N3 88.35(7) . . ?
O4 Nd1 N3 70.42(9) . . ?
O3 Nd1 N3 144.50(8) . . ?
O1 Nd1 N4 111.39(6) . . ?
O2 Nd1 N4 94.64(6) . . ?
O13 Nd1 N4 136.34(6) . . ?
O10 Nd1 N4 25.43(6) . . ?
O7 Nd1 N4 113.84(8) . . ?
O5 Nd1 N4 146.24(9) . . ?
O8 Nd1 N4 25.39(6) . . ?
O11 Nd1 N4 90.29(6) . . ?
O4 Nd1 N4 68.03(6) . . ?
O3 Nd1 N4 77.57(6) . . ?
N3 Nd1 N4 132.11(11) . . ?
O1 Cu O2 78.89(6) . . ?
O1 Cu N2 164.26(8) . . ?
O2 Cu N2 92.48(7) . . ?
O1 Cu N1 90.86(7) . . ?
O2 Cu N1 163.23(7) . . ?
N2 Cu N1 100.34(8) . . ?
O1 Cu Nd1 39.12(4) . . ?
O2 Cu Nd1 41.35(4) . . ?
N2 Cu Nd1 133.83(5) . . ?
N1 Cu Nd1 124.95(5) . . ?
C18 O2 Cu 128.26(13) . . ?
C18 O2 Nd1 124.25(12) . . ?
Cu O2 Nd1 107.47(6) . . ?
C2 O3 C19 116.74(19) . . ?
C2 O3 Nd1 117.25(13) . . ?
C19 O3 Nd1 125.75(15) . . ?
C1 O1 Cu 125.39(13) . . ?
C1 O1 Nd1 124.09(13) . . ?
Cu O1 Nd1 110.36(7) . . ?
N4 O10 Nd1 96.95(13) . . ?
N4 O8 Nd1 95.24(13) . . ?
C17 O4 C20 115.91(18) . . ?
C17 O4 Nd1 120.37(12) . . ?
C20 O4 Nd1 123.68(14) . . ?
N5 O11 Nd1 95.33(13) . . ?
N5 O13 Nd1 97.55(13) . . ?
C12 N2 C11 115.33(18) . . ?
C12 N2 Cu 125.00(15) . . ?
C11 N2 Cu 119.64(14) . . ?
C7 N1 C8 113.21(19) . . ?
C7 N1 Cu 122.31(16) . . ?
C8 N1 Cu 124.44(15) . . ?
O9 N4 O8 121.0(2) . . ?
O9 N4 O10 122.5(2) . . ?
O8 N4 O10 116.46(19) . . ?
O9 N4 Nd1 172.4(2) . . ?
O8 N4 Nd1 59.37(11) . . ?
O10 N4 Nd1 57.62(11) . . ?
O12 N5 O11 123.2(2) . . ?
O12 N5 O13 120.3(2) . . ?
O11 N5 O13 116.50(19) . . ?
O12 N5 Nd1 177.2(2) . . ?
O11 N5 Nd1 59.53(11) . . ?
O13 N5 Nd1 56.97(11) . . ?
O1 C1 C6 123.1(2) . . ?
O1 C1 C2 118.31(19) . . ?
C6 C1 C2 118.57(19) . . ?
O3 C2 C3 125.2(2) . . ?
O3 C2 C1 113.69(18) . . ?
C3 C2 C1 121.1(2) . . ?
N3 O7 Nd1 96.24(19) . . ?
N3 O5 Nd1 95.9(2) . . ?
O2 C18 C13 123.61(18) . . ?
O2 C18 C17 118.74(18) . . ?
C13 C18 C17 117.65(18) . . ?
N2 C12 C13 127.75(19) . . ?
N2 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C18 C13 C14 120.24(19) . . ?
C18 C13 C12 122.54(18) . . ?
C14 C13 C12 117.21(18) . . ?
C16 C17 O4 124.34(19) . . ?
C16 C17 C18 121.64(19) . . ?
O4 C17 C18 114.02(17) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N1 C7 C6 127.9(2) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 118.1(2) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
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 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C11 C10 110.62(19) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C8 C9 112.9(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C11 C10 C9 112.83(19) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O5 N3 O7 117.2(3) . . ?
O5 N3 O6A 106.1(16) . . ?
O7 N3 O6A 133.5(10) . . ?
O5 N3 O6B 132.3(11) . . ?
O7 N3 O6B 108.6(15) . . ?
O6A N3 O6B 40.1(5) . . ?
O5 N3 Nd1 58.90(15) . . ?
O7 N3 Nd1 58.51(14) . . ?
O6A N3 Nd1 161(2) . . ?
O6B N3 Nd1 158(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O6B O6A N3 70.6(12) . . ?
O6A O6B N3 69.3(12) . . ?
C8 C9 C10 112.4(2) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?

_refine_diff_density_max         1.862
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2021619'
loop_
_audit_author_name
_audit_author_address
'Joseph Reibenspies'
;Professor
United States of America
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cu N5 O13 Sm'
_chemical_formula_weight         754.31

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8697(11)
_cell_length_b                   14.6939(10)
_cell_length_c                   14.8613(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.230(4)
_cell_angle_gamma                90
_cell_volume                     2542.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9299
_cell_measurement_theta_min      0.6317
_cell_measurement_theta_max      0.7463

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.201
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7740. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Micro-Source CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130385
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         31.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7963
_reflns_number_gt                6877
_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       'SAINT V8.38A (?, 2016)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+11.7377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00298(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7963
_refine_ls_number_parameters     401
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_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
Sm1 Sm 0.74073(2) 0.25021(2) 0.43461(2) 0.01123(5) Uani 1 1 d . . . . .
Cu1 Cu 0.44824(3) 0.27019(2) 0.46631(2) 0.00857(7) Uani 1 1 d . . . . .
O3 O 0.73732(16) 0.40953(13) 0.35779(14) 0.0136(4) Uani 1 1 d . . . . .
O1 O 0.56333(15) 0.34460(12) 0.42353(13) 0.0101(3) Uani 1 1 d . . . . .
O2 O 0.58607(15) 0.19807(13) 0.50776(13) 0.0121(3) Uani 1 1 d . . . . .
O4 O 0.79533(16) 0.16010(13) 0.58962(13) 0.0139(4) Uani 1 1 d . . . . .
O9 O 0.91573(17) 0.14734(15) 0.43030(15) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.74772(18) 0.08295(14) 0.39808(15) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.9017(2) 0.00221(17) 0.39612(18) 0.0348(6) Uani 1 1 d . . . . .
O12 O 0.92827(17) 0.33147(14) 0.49329(14) 0.0165(4) Uani 1 1 d . . . . .
O10 O 0.79169(17) 0.36468(14) 0.56601(14) 0.0162(4) Uani 1 1 d . . . . .
O11 O 0.9498(2) 0.4437(2) 0.5924(2) 0.0408(7) Uani 1 1 d . . . . .
O7A O 0.7662(7) 0.2377(9) 0.2665(6) 0.0215(11) Uani 0.524(12) 1 d D U P A 1
O5A O 0.5936(7) 0.2137(6) 0.2910(5) 0.0245(12) Uani 0.524(12) 1 d D U P A 1
O6A O 0.6274(6) 0.2068(6) 0.1516(4) 0.0368(16) Uani 0.524(12) 1 d D U P A 1
N3A N 0.6609(7) 0.2191(6) 0.2341(4) 0.0239(12) Uani 0.524(12) 1 d D U P A 1
O7B O 0.7912(8) 0.2395(10) 0.2781(7) 0.0214(12) Uani 0.476(12) 1 d D U P A 2
O5B O 0.6081(8) 0.2355(6) 0.2760(6) 0.0238(12) Uani 0.476(12) 1 d D U P A 2
O6B O 0.6663(8) 0.2505(7) 0.1474(4) 0.0382(16) Uani 0.476(12) 1 d D U P A 2
N3B N 0.6891(8) 0.2429(6) 0.2312(4) 0.0242(12) Uani 0.476(12) 1 d D U P A 2
N1 N 0.33386(18) 0.36828(15) 0.44503(15) 0.0098(4) Uani 1 1 d . . . . .
N2 N 0.34903(19) 0.16562(15) 0.48953(16) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.8578(2) 0.07573(16) 0.40810(17) 0.0173(5) Uani 1 1 d . . . . .
N5 N 0.8927(2) 0.38164(17) 0.55215(17) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.8267(2) 0.4416(2) 0.3113(2) 0.0227(6) Uani 1 1 d . . . . .
H1A H 0.862903 0.495964 0.342398 0.034 Uiso 1 1 calc R U . . .
H1B H 0.792841 0.456516 0.247464 0.034 Uiso 1 1 calc R U . . .
H1C H 0.884617 0.393804 0.312553 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6459(2) 0.46833(17) 0.35722(17) 0.0100(4) Uani 1 1 d . . . . .
C1 C 0.5531(2) 0.42944(16) 0.39184(16) 0.0087(4) Uani 1 1 d . . . . .
C6 C 0.4551(2) 0.48371(16) 0.39054(16) 0.0088(4) Uani 1 1 d . . . . .
C5 C 0.4530(2) 0.57501(17) 0.35971(17) 0.0118(4) Uani 1 1 d . . . . .
H5 H 0.387079 0.611542 0.360289 0.014 Uiso 1 1 calc R U . . .
C4 C 0.5458(2) 0.61146(18) 0.32879(19) 0.0142(5) Uani 1 1 d . . . . .
H6 H 0.544106 0.673004 0.308983 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6427(2) 0.55715(18) 0.32677(18) 0.0129(5) Uani 1 1 d . . . . .
H7 H 0.706104 0.581611 0.304420 0.015 Uiso 1 1 calc R U . . .
C7 C 0.3530(2) 0.44949(17) 0.41854(17) 0.0104(4) Uani 1 1 d . . . . .
H8 H 0.292440 0.492067 0.417264 0.013 Uiso 1 1 calc R U . . .
C8 C 0.2169(2) 0.35221(18) 0.46301(19) 0.0136(5) Uani 1 1 d . . . . .
H9A H 0.181416 0.411026 0.474395 0.016 Uiso 1 1 calc R U . . .
H9B H 0.221687 0.313938 0.518455 0.016 Uiso 1 1 calc R U . . .
C9 C 0.1425(2) 0.3048(2) 0.3810(2) 0.0171(5) Uani 1 1 d . . . . .
H10A H 0.135128 0.344868 0.326634 0.021 Uiso 1 1 calc R U . . .
H10B H 0.064579 0.295370 0.393990 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1912(2) 0.2130(2) 0.35882(19) 0.0182(5) Uani 1 1 d . . . . .
H11A H 0.132821 0.180596 0.313382 0.022 Uiso 1 1 calc R U . . .
H11B H 0.259184 0.223439 0.330784 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2255(2) 0.15368(19) 0.4436(2) 0.0163(5) Uani 1 1 d . . . . .
H12A H 0.175918 0.168670 0.487896 0.020 Uiso 1 1 calc R U . . .
H12B H 0.212080 0.089074 0.425775 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3876(2) 0.09949(18) 0.54446(19) 0.0135(5) Uani 1 1 d . . . . .
H13 H 0.332596 0.055480 0.554234 0.016 Uiso 1 1 calc R U . . .
C13 C 0.5044(2) 0.08429(18) 0.59292(18) 0.0128(5) Uani 1 1 d . . . . .
C18 C 0.5978(2) 0.13258(17) 0.57109(17) 0.0109(4) Uani 1 1 d . . . . .
C17 C 0.7098(2) 0.10980(17) 0.61733(17) 0.0117(5) Uani 1 1 d . . . . .
C16 C 0.7284(2) 0.04224(19) 0.68376(18) 0.0154(5) Uani 1 1 d . . . . .
H17 H 0.804137 0.029015 0.715429 0.018 Uiso 1 1 calc R U . . .
C15 C 0.6342(3) -0.00668(19) 0.70400(19) 0.0178(5) Uani 1 1 d . . . . .
H18 H 0.646513 -0.053678 0.748741 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5244(3) 0.01363(19) 0.65894(19) 0.0165(5) Uani 1 1 d . . . . .
H19 H 0.461384 -0.020115 0.672284 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9099(3) 0.1520(2) 0.6441(2) 0.0261(7) Uani 1 1 d . . . . .
H20A H 0.936527 0.089023 0.641842 0.039 Uiso 1 1 calc R U . . .
H20B H 0.908864 0.168576 0.707820 0.039 Uiso 1 1 calc R U . . .
H20C H 0.961916 0.192743 0.619648 0.039 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
Sm1 O2 2.4323(18) . ?
Sm1 O1 2.5001(18) . ?
Sm1 O7B 2.518(12) . ?
Sm1 O7 2.522(2) . ?
Sm1 O12 2.527(2) . ?
Sm1 O5A 2.538(9) . ?
Sm1 O10 2.559(2) . ?
Sm1 O5B 2.576(9) . ?
Sm1 O9 2.580(2) . ?
Sm1 O7A 2.580(10) . ?
Sm1 O3 2.6015(19) . ?
Sm1 O4 2.6264(19) . ?
Cu1 O2 1.9459(18) . ?
Cu1 O1 1.9504(18) . ?
Cu1 N1 1.963(2) . ?
Cu1 N2 2.006(2) . ?
O3 C2 1.386(3) . ?
O3 C19 1.453(3) . ?
O1 C1 1.330(3) . ?
O2 C18 1.334(3) . ?
O4 C17 1.382(3) . ?
O4 C20 1.446(3) . ?
O9 N4 1.265(3) . ?
O7 N4 1.290(3) . ?
O8 N4 1.228(3) . ?
O12 N5 1.277(3) . ?
O10 N5 1.280(3) . ?
O11 N5 1.221(3) . ?
O7A N3A 1.279(6) . ?
O5A N3A 1.273(6) . ?
O6A N3A 1.227(5) . ?
O7B N3B 1.276(6) . ?
O5B N3B 1.277(6) . ?
O6B N3B 1.226(5) . ?
N1 C7 1.290(3) . ?
N1 C8 1.483(3) . ?
N2 C12 1.294(3) . ?
N2 C11 1.502(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.423(3) . ?
C1 C6 1.407(3) . ?
C6 C5 1.416(3) . ?
C6 C7 1.447(3) . ?
C5 C4 1.382(4) . ?
C4 C3 1.405(4) . ?
C8 C9 1.527(4) . ?
C9 C10 1.528(4) . ?
C10 C11 1.521(4) . ?
C12 C13 1.450(4) . ?
C13 C18 1.406(4) . ?
C13 C14 1.416(4) . ?
C18 C17 1.413(4) . ?
C17 C16 1.387(4) . ?
C16 C15 1.410(4) . ?
C15 C14 1.377(4) . ?

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
O2 Sm1 O1 60.32(6) . . ?
O2 Sm1 O7B 136.8(3) . . ?
O1 Sm1 O7B 108.8(2) . . ?
O2 Sm1 O7 81.29(7) . . ?
O1 Sm1 O7 126.10(6) . . ?
O7B Sm1 O7 73.5(4) . . ?
O2 Sm1 O12 133.27(6) . . ?
O1 Sm1 O12 115.76(6) . . ?
O7B Sm1 O12 89.8(3) . . ?
O7 Sm1 O12 118.11(7) . . ?
O2 Sm1 O5A 81.58(18) . . ?
O1 Sm1 O5A 68.23(17) . . ?
O7 Sm1 O5A 70.07(19) . . ?
O12 Sm1 O5A 143.68(19) . . ?
O2 Sm1 O10 87.30(6) . . ?
O1 Sm1 O10 75.90(6) . . ?
O7B Sm1 O10 133.1(3) . . ?
O7 Sm1 O10 142.38(7) . . ?
O12 Sm1 O10 50.55(6) . . ?
O5A Sm1 O10 143.35(18) . . ?
O2 Sm1 O5B 90.1(2) . . ?
O1 Sm1 O5B 68.24(19) . . ?
O7B Sm1 O5B 50.39(17) . . ?
O7 Sm1 O5B 76.2(2) . . ?
O12 Sm1 O5B 134.1(2) . . ?
O10 Sm1 O5B 139.89(19) . . ?
O2 Sm1 O9 120.53(7) . . ?
O1 Sm1 O9 174.49(6) . . ?
O7B Sm1 O9 66.6(2) . . ?
O7 Sm1 O9 50.45(7) . . ?
O12 Sm1 O9 68.04(7) . . ?
O5A Sm1 O9 106.31(17) . . ?
O10 Sm1 O9 109.41(6) . . ?
O5B Sm1 O9 106.25(19) . . ?
O2 Sm1 O7A 130.6(2) . . ?
O1 Sm1 O7A 103.4(2) . . ?
O7 Sm1 O7A 73.0(3) . . ?
O12 Sm1 O7A 96.1(2) . . ?
O5A Sm1 O7A 50.36(17) . . ?
O10 Sm1 O7A 136.9(3) . . ?
O9 Sm1 O7A 71.8(2) . . ?
O2 Sm1 O3 122.07(6) . . ?
O1 Sm1 O3 62.02(6) . . ?
O7B Sm1 O3 68.7(3) . . ?
O7 Sm1 O3 141.35(7) . . ?
O12 Sm1 O3 70.34(6) . . ?
O5A Sm1 O3 82.6(2) . . ?
O10 Sm1 O3 74.01(7) . . ?
O5B Sm1 O3 73.7(2) . . ?
O9 Sm1 O3 117.40(6) . . ?
O7A Sm1 O3 68.5(3) . . ?
O2 Sm1 O4 61.83(6) . . ?
O1 Sm1 O4 113.47(6) . . ?
O7B Sm1 O4 135.8(3) . . ?
O7 Sm1 O4 71.62(7) . . ?
O12 Sm1 O4 83.41(6) . . ?
O5A Sm1 O4 130.0(2) . . ?
O10 Sm1 O4 71.39(7) . . ?
O5B Sm1 O4 139.7(2) . . ?
O9 Sm1 O4 70.37(6) . . ?
O7A Sm1 O4 139.3(3) . . ?
O3 Sm1 O4 144.95(6) . . ?
O2 Cu1 O1 79.02(8) . . ?
O2 Cu1 N1 164.43(9) . . ?
O1 Cu1 N1 92.42(8) . . ?
O2 Cu1 N2 90.80(8) . . ?
O1 Cu1 N2 163.19(8) . . ?
N1 Cu1 N2 100.33(9) . . ?
C2 O3 C19 116.0(2) . . ?
C2 O3 Sm1 120.59(14) . . ?
C19 O3 Sm1 123.36(16) . . ?
C1 O1 Cu1 128.28(16) . . ?
C1 O1 Sm1 124.13(15) . . ?
Cu1 O1 Sm1 107.57(7) . . ?
C18 O2 Cu1 125.57(16) . . ?
C18 O2 Sm1 123.95(15) . . ?
Cu1 O2 Sm1 110.37(8) . . ?
C17 O4 C20 117.0(2) . . ?
C17 O4 Sm1 117.45(15) . . ?
C20 O4 Sm1 125.28(17) . . ?
N4 O9 Sm1 95.40(15) . . ?
N4 O7 Sm1 97.48(15) . . ?
N5 O12 Sm1 97.06(15) . . ?
N5 O10 Sm1 95.44(15) . . ?
N3A O7A Sm1 95.1(6) . . ?
N3A O5A Sm1 97.3(5) . . ?
O6A N3A O5A 122.1(6) . . ?
O6A N3A O7A 120.7(7) . . ?
O5A N3A O7A 117.2(6) . . ?
O6A N3A Sm1 179.5(6) . . ?
O5A N3A Sm1 57.6(4) . . ?
O7A N3A Sm1 59.6(5) . . ?
N3B O7B Sm1 97.5(6) . . ?
N3B O5B Sm1 94.7(5) . . ?
O6B N3B O7B 123.8(8) . . ?
O6B N3B O5B 119.8(7) . . ?
O7B N3B O5B 116.4(7) . . ?
O6B N3B Sm1 172.6(6) . . ?
O7B N3B Sm1 57.3(6) . . ?
O5B N3B Sm1 59.9(4) . . ?
C7 N1 C8 115.4(2) . . ?
C7 N1 Cu1 124.82(18) . . ?
C8 N1 Cu1 119.78(16) . . ?
C12 N2 C11 113.2(2) . . ?
C12 N2 Cu1 122.42(18) . . ?
C11 N2 Cu1 124.38(17) . . ?
O8 N4 O9 123.0(3) . . ?
O8 N4 O7 120.3(3) . . ?
O9 N4 O7 116.7(2) . . ?
O8 N4 Sm1 177.4(2) . . ?
O9 N4 Sm1 59.58(13) . . ?
O7 N4 Sm1 57.08(12) . . ?
O11 N5 O12 122.8(3) . . ?
O11 N5 O10 121.0(3) . . ?
O12 N5 O10 116.3(2) . . ?
O11 N5 Sm1 171.9(2) . . ?
O12 N5 Sm1 57.67(13) . . ?
O10 N5 Sm1 59.13(13) . . ?
C3 C2 O3 124.3(2) . . ?
C3 C2 C1 121.7(2) . . ?
O3 C2 C1 114.1(2) . . ?
O1 C1 C6 123.7(2) . . ?
O1 C1 C2 118.7(2) . . ?
C6 C1 C2 117.6(2) . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C7 117.3(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C4 C3 119.8(2) . . ?
C2 C3 C4 120.0(2) . . ?
N1 C7 C6 128.0(2) . . ?
N1 C8 C9 110.2(2) . . ?
C8 C9 C10 113.0(2) . . ?
C11 C10 C9 112.3(2) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C12 C13 128.0(2) . . ?
C18 C13 C14 119.8(2) . . ?
C18 C13 C12 121.9(2) . . ?
C14 C13 C12 118.2(2) . . ?
O2 C18 C13 123.2(2) . . ?
O2 C18 C17 118.2(2) . . ?
C13 C18 C17 118.5(2) . . ?
O4 C17 C16 124.8(2) . . ?
O4 C17 C18 113.9(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C16 C15 119.6(3) . . ?
C14 C15 C16 120.0(2) . . ?
C15 C14 C13 120.7(3) . . ?

_refine_diff_density_max         1.731
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.151


