# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_28febc_0m
_database_code_depnum_ccdc_archive 'CCDC 2177071'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_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         'C56 H80 Gd4 N8 O22, 2(C H4 O)'
_chemical_formula_sum            'C58 H88 Gd4 N8 O24'
_chemical_formula_weight         1910.36
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8628(10)
_cell_length_b                   13.1368(12)
_cell_length_c                   13.2901(12)
_cell_angle_alpha                94.270(2)
_cell_angle_beta                 102.678(2)
_cell_angle_gamma                110.320(2)
_cell_volume                     1711.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.7468.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20397
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.139
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5036
_reflns_number_total             6105
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.399
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.043
_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)+(0.0302P)²+1.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C1-H1
 1.884973 with sigma of 0.02
 Gd1-H1
 3.04936 with sigma of 0.02
 C3-H2
 1.900656 with sigma of 0.02
 Gd1-H2
 2.974975 with sigma of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5C,H5D), C4(H4A,H4B), C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C7(H7), C17(H17), C14(H14), C16(H16), C15(H15)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
3.e Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_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
Gd2 Gd 0.39104(2) 0.87483(2) 0.53838(2) 0.01211(8) Uani 1 1 d . . . . .
Gd1 Gd 0.58982(2) 0.80836(2) 0.36004(2) 0.01199(8) Uani 1 1 d D . . . .
O3 O 0.4236(3) 0.7308(2) 0.4448(3) 0.0160(7) Uani 1 1 d . . . . .
O4 O 0.2446(3) 0.8730(3) 0.6434(3) 0.0179(8) Uani 1 1 d . . . . .
O8 O 0.5459(3) 0.8559(3) 0.6809(3) 0.0170(7) Uani 1 1 d . . . . .
O1 O 0.7345(3) 0.8031(3) 0.5253(3) 0.0173(7) Uani 1 1 d D . . . .
H1 H 0.745(3) 0.846(3) 0.5817(13) 0.026 Uiso 1 1 d DR . . . .
O6 O 0.5992(3) 0.9475(2) 0.4817(2) 0.0125(7) Uani 1 1 d . . . . .
O9 O 0.7625(3) 0.9503(3) 0.6856(3) 0.0203(8) Uani 1 1 d . . . . .
O5 O 0.1933(3) 0.8463(3) 0.3936(2) 0.0196(8) Uani 1 1 d . . . . .
H5A H 0.179703 0.791039 0.344299 0.029 Uiso 1 1 d GR . . . .
H5B H 0.204404 0.906050 0.363968 0.029 Uiso 1 1 d GR . . . .
O7 O 0.4904(3) 0.9370(2) 0.3821(2) 0.0143(7) Uani 1 1 d . . . . .
O2 O 0.8013(3) 0.9427(3) 0.3536(3) 0.0227(8) Uani 1 1 d D . . . .
H2 H 0.816(3) 1.0110(10) 0.356(4) 0.034 Uiso 1 1 d DR . . . .
N4 N 0.2394(4) 0.6692(3) 0.5421(3) 0.0162(9) Uani 1 1 d . . . . .
N3 N 0.2606(4) 0.5846(3) 0.4849(3) 0.0165(9) Uani 1 1 d . . . . .
O10 O 0.3751(3) 0.7220(3) 0.2145(3) 0.0215(8) Uani 1 1 d . . . . .
O12 O 0.1256(3) 0.6633(3) 0.2478(3) 0.0277(9) Uani 1 1 d . . . . .
H12A H 0.200111 0.675600 0.232822 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.7760(4) 0.7260(3) 0.3389(3) 0.0138(9) Uani 1 1 d . . . . .
O11 O 0.5689(3) 0.7719(3) 0.1726(3) 0.0253(8) Uani 1 1 d . . . . .
N2 N 0.5200(4) 0.6051(3) 0.3548(3) 0.0141(9) Uani 1 1 d . . . . .
C8 C 0.4190(5) 0.3787(4) 0.3332(4) 0.0196(11) Uani 1 1 d . . . . .
H8 H 0.383291 0.300631 0.324103 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3544(5) 0.4381(4) 0.3769(4) 0.0165(11) Uani 1 1 d . . . . .
H9 H 0.274853 0.401918 0.398826 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3587(4) 0.6258(4) 0.4418(4) 0.0130(10) Uani 1 1 d . . . . .
C12 C 0.1483(5) 0.6295(4) 0.5913(4) 0.0164(11) Uani 1 1 d . . . . .
H12 H 0.100391 0.552023 0.576691 0.020 Uiso 1 1 calc R . . . .
C19 C 0.6647(5) 0.9222(4) 0.7272(4) 0.0168(11) Uani 1 1 d . . . . .
C10 C 0.4098(4) 0.5517(4) 0.3874(4) 0.0150(11) Uani 1 1 d . . . . .
C1 C 0.8673(5) 0.8031(4) 0.5304(4) 0.0180(11) Uani 1 1 d D . . . .
H1A H 0.904972 0.784346 0.598130 0.022 Uiso 1 1 calc R . . . .
H1B H 0.928909 0.877003 0.524450 0.022 Uiso 1 1 calc R . . . .
C7 C 0.5349(5) 0.4333(4) 0.3031(4) 0.0191(11) Uani 1 1 d . . . . .
H7 H 0.582044 0.393446 0.276201 0.023 Uiso 1 1 calc R . . . .
C20 C 0.6941(5) 0.9670(4) 0.8437(4) 0.0219(12) Uani 1 1 d . . . . .
C18 C 0.1682(5) 0.8071(4) 0.6949(4) 0.0170(11) Uani 1 1 d . . . . .
C2 C 0.8566(5) 0.7186(4) 0.4411(4) 0.0200(11) Uani 1 1 d . . . . .
H2A H 0.949339 0.728235 0.435791 0.024 Uiso 1 1 calc R . . . .
H2B H 0.814679 0.644037 0.457484 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5826(5) 0.5479(4) 0.3125(4) 0.0150(10) Uani 1 1 d . . . . .
C17 C 0.1364(5) 0.8523(4) 0.7809(4) 0.0208(11) Uani 1 1 d . . . . .
H17 H 0.181745 0.928748 0.807269 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1114(5) 0.6915(4) 0.6671(4) 0.0177(11) Uani 1 1 d . . . . .
C5 C 0.7038(5) 0.6142(4) 0.2764(4) 0.0182(11) Uani 1 1 d . . . . .
H5C H 0.767592 0.575175 0.281469 0.022 Uiso 1 1 calc R . . . .
H5D H 0.673196 0.620436 0.202019 0.022 Uiso 1 1 calc R . . . .
C4 C 0.8592(5) 0.7994(4) 0.2798(4) 0.0200(11) Uani 1 1 d . . . . .
H4A H 0.803686 0.789587 0.207321 0.024 Uiso 1 1 calc R . . . .
H4B H 0.937317 0.778147 0.276430 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0143(5) 0.6290(4) 0.7155(4) 0.0225(12) Uani 1 1 d . . . . .
H14 H -0.026956 0.551561 0.693439 0.027 Uiso 1 1 calc R . . . .
C3 C 0.9122(5) 0.9202(4) 0.3287(4) 0.0193(11) Uani 1 1 d D . . . .
H3A H 0.986656 0.935518 0.392802 0.023 Uiso 1 1 calc R . . . .
H3B H 0.948085 0.967560 0.278974 0.023 Uiso 1 1 calc R . . . .
C16 C 0.0422(5) 0.7895(4) 0.8277(4) 0.0255(12) Uani 1 1 d . . . . .
H16 H 0.021014 0.823506 0.883652 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4438(5) 0.7183(4) 0.1494(4) 0.0199(11) Uani 1 1 d . . . . .
C15 C -0.0229(5) 0.6761(5) 0.7938(4) 0.0276(13) Uani 1 1 d . . . . .
H15 H -0.090929 0.632773 0.823939 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3734(6) 0.6447(4) 0.0423(4) 0.0288(13) Uani 1 1 d . . . . .
C23 C 0.5642(6) 0.9623(6) 0.8727(5) 0.0485(18) Uani 1 1 d . . . . .
H23A H 0.526063 1.009750 0.833791 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.585084 0.987749 0.947886 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.497952 0.886376 0.854961 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.7566(7) 0.8961(6) 0.9045(5) 0.0477(18) Uani 1 1 d . . . . .
H21A H 0.692375 0.819530 0.887532 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.777405 0.922117 0.979630 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.840626 0.900914 0.885807 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.7943(7) 1.0871(5) 0.8691(5) 0.0467(18) Uani 1 1 d . . . . .
H22A H 0.880714 1.090960 0.855346 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.809963 1.115629 0.942959 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.756304 1.131381 0.825262 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.4767(7) 0.6394(6) -0.0162(5) 0.0480(17) Uani 1 1 d . . . . .
H27A H 0.528504 0.713451 -0.026960 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.429494 0.591571 -0.084066 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.539024 0.609567 0.024739 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.2976(6) 0.5272(4) 0.0618(5) 0.0369(15) Uani 1 1 d . . . . .
H26A H 0.363368 0.500108 0.102115 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.250079 0.478113 -0.005457 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.231493 0.528838 0.100896 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.2765(7) 0.6879(5) -0.0209(5) 0.0458(17) Uani 1 1 d . . . . .
H28A H 0.208761 0.689999 0.016405 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.230556 0.639620 -0.088687 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.326659 0.762292 -0.031896 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.0176(6) 0.6178(5) 0.1556(5) 0.0446(17) Uani 1 1 d . . . . .
H29A H 0.016841 0.674925 0.112343 0.067 Uiso 1 1 calc GR . . . .
H29B H -0.069028 0.589330 0.174369 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.030382 0.557727 0.116395 0.067 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
Gd2 Gd2 3.6896(5) 2_676 ?
Gd2 O3 2.357(3) . ?
Gd2 O4 2.331(3) . ?
Gd2 O8 2.332(3) . ?
Gd2 O6 2.439(3) . ?
Gd2 O6 2.337(3) 2_676 ?
Gd2 O5 2.445(3) . ?
Gd2 O7 2.602(3) . ?
Gd2 O7 2.385(3) 2_676 ?
Gd2 N4 2.641(4) . ?
Gd1 O3 2.314(3) . ?
Gd1 O1 2.426(3) . ?
Gd1 O6 2.308(3) . ?
Gd1 O7 2.332(3) . ?
Gd1 O2 2.386(3) . ?
Gd1 O10 2.515(3) . ?
Gd1 N1 2.657(4) . ?
Gd1 O11 2.447(3) . ?
Gd1 N2 2.501(4) . ?
O3 C11 1.307(5) . ?
O4 C18 1.322(6) . ?
O8 C19 1.262(6) . ?
O1 H1 0.865(10) . ?
O1 C1 1.429(5) . ?
O6 O7 1.530(4) . ?
O9 C19 1.259(6) . ?
O5 H5A 0.8890 . ?
O5 H5B 0.8875 . ?
O2 H2 0.852(9) . ?
O2 C3 1.434(5) . ?
N4 N3 1.413(5) . ?
N4 C12 1.286(6) . ?
N3 C11 1.292(6) . ?
O10 C24 1.269(6) . ?
O12 H12A 0.8400 . ?
O12 C29 1.416(7) . ?
N1 C2 1.475(6) . ?
N1 C5 1.482(6) . ?
N1 C4 1.478(6) . ?
O11 C24 1.248(6) . ?
N2 C10 1.343(6) . ?
N2 C6 1.343(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C8 C7 1.377(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(6) . ?
C11 C10 1.491(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.457(7) . ?
C19 C20 1.538(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(6) . ?
C20 C23 1.525(7) . ?
C20 C21 1.514(7) . ?
C20 C22 1.534(7) . ?
C18 C17 1.412(7) . ?
C18 C13 1.410(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 C5 1.505(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(7) . ?
C13 C14 1.405(7) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.523(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.397(7) . ?
C24 C25 1.532(7) . ?
C15 H15 0.9500 . ?
C25 C27 1.517(8) . ?
C25 C26 1.549(7) . ?
C25 C28 1.494(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd2 Gd2 103.83(8) . 2_676 ?
O3 Gd2 O6 70.11(10) . . ?
O3 Gd2 O5 87.66(11) . . ?
O3 Gd2 O7 140.61(11) . 2_676 ?
O3 Gd2 O7 68.30(10) . . ?
O3 Gd2 N4 61.00(11) . . ?
O4 Gd2 Gd2 124.38(8) . 2_676 ?
O4 Gd2 O3 131.54(11) . . ?
O4 Gd2 O8 89.76(11) . . ?
O4 Gd2 O6 86.58(11) . 2_676 ?
O4 Gd2 O6 155.72(11) . . ?
O4 Gd2 O5 84.57(11) . . ?
O4 Gd2 O7 85.22(11) . 2_676 ?
O4 Gd2 O7 151.29(10) . . ?
O4 Gd2 N4 70.55(11) . . ?
O8 Gd2 Gd2 100.52(8) . 2_676 ?
O8 Gd2 O3 85.81(11) . . ?
O8 Gd2 O6 117.77(10) . 2_676 ?
O8 Gd2 O6 80.20(10) . . ?
O8 Gd2 O5 165.11(11) . . ?
O8 Gd2 O7 80.00(10) . 2_676 ?
O8 Gd2 O7 114.72(10) . . ?
O8 Gd2 N4 85.57(11) . . ?
O6 Gd2 Gd2 38.43(7) . 2_676 ?
O6 Gd2 Gd2 40.43(7) 2_676 2_676 ?
O6 Gd2 O3 137.07(11) 2_676 . ?
O6 Gd2 O6 78.86(11) 2_676 . ?
O6 Gd2 O5 110.06(10) . . ?
O6 Gd2 O5 75.71(11) 2_676 . ?
O6 Gd2 O7 35.15(9) . . ?
O6 Gd2 O7 69.21(10) 2_676 . ?
O6 Gd2 O7 37.78(10) 2_676 2_676 ?
O6 Gd2 N4 129.83(11) . . ?
O6 Gd2 N4 147.68(11) 2_676 . ?
O5 Gd2 Gd2 94.03(8) . 2_676 ?
O5 Gd2 O7 74.91(10) . . ?
O5 Gd2 N4 79.56(11) . . ?
O7 Gd2 Gd2 40.07(7) . 2_676 ?
O7 Gd2 Gd2 44.60(7) 2_676 2_676 ?
O7 Gd2 O6 71.35(10) 2_676 . ?
O7 Gd2 O5 113.12(11) 2_676 . ?
O7 Gd2 O7 84.67(10) 2_676 . ?
O7 Gd2 N4 123.47(11) . . ?
O7 Gd2 N4 151.81(11) 2_676 . ?
N4 Gd2 Gd2 163.48(9) . 2_676 ?
O3 Gd1 O1 81.04(11) . . ?
O3 Gd1 O7 73.85(11) . . ?
O3 Gd1 O2 152.11(12) . . ?
O3 Gd1 O10 75.98(11) . . ?
O3 Gd1 N1 123.26(11) . . ?
O3 Gd1 O11 126.53(11) . . ?
O3 Gd1 N2 64.98(11) . . ?
O1 Gd1 O10 150.45(11) . . ?
O1 Gd1 N1 66.47(11) . . ?
O1 Gd1 O11 139.40(11) . . ?
O1 Gd1 N2 79.49(11) . . ?
O6 Gd1 O3 73.20(11) . . ?
O6 Gd1 O1 72.41(10) . . ?
O6 Gd1 O7 38.50(10) . . ?
O6 Gd1 O2 81.78(11) . . ?
O6 Gd1 O10 117.14(11) . . ?
O6 Gd1 N1 130.89(11) . . ?
O6 Gd1 O11 138.56(11) . . ?
O6 Gd1 N2 132.42(12) . . ?
O7 Gd1 O1 110.43(10) . . ?
O7 Gd1 O2 94.18(11) . . ?
O7 Gd1 O10 80.79(10) . . ?
O7 Gd1 N1 159.99(11) . . ?
O7 Gd1 O11 106.21(11) . . ?
O7 Gd1 N2 135.64(12) . . ?
O2 Gd1 O1 79.80(12) . . ?
O2 Gd1 O10 127.85(12) . . ?
O2 Gd1 N1 65.86(11) . . ?
O2 Gd1 O11 80.69(12) . . ?
O2 Gd1 N2 130.09(11) . . ?
O10 Gd1 N1 111.89(11) . . ?
O11 Gd1 O10 52.29(11) . . ?
O11 Gd1 N1 73.09(11) . . ?
O11 Gd1 N2 86.53(12) . . ?
N2 Gd1 O10 74.11(11) . . ?
N2 Gd1 N1 64.26(12) . . ?
Gd1 O3 Gd2 108.05(12) . . ?
C11 O3 Gd2 125.7(3) . . ?
C11 O3 Gd1 126.3(3) . . ?
C18 O4 Gd2 141.0(3) . . ?
C19 O8 Gd2 128.9(3) . . ?
Gd1 O1 H1 120.9(16) . . ?
C1 O1 Gd1 120.0(3) . . ?
C1 O1 H1 104.5(16) . . ?
Gd2 O6 Gd2 101.15(11) 2_676 . ?
Gd1 O6 Gd2 105.56(11) . . ?
Gd1 O6 Gd2 129.34(14) . 2_676 ?
O7 O6 Gd2 72.81(16) . 2_676 ?
O7 O6 Gd2 78.26(16) . . ?
O7 O6 Gd1 71.63(16) . . ?
Gd2 O5 H5A 111.5 . . ?
Gd2 O5 H5B 110.8 . . ?
H5A O5 H5B 107.5 . . ?
Gd2 O7 Gd2 95.33(10) 2_676 . ?
Gd1 O7 Gd2 125.72(13) . 2_676 ?
Gd1 O7 Gd2 99.88(11) . . ?
O6 O7 Gd2 66.59(15) . . ?
O6 O7 Gd2 69.40(15) . 2_676 ?
O6 O7 Gd1 69.88(15) . . ?
Gd1 O2 H2 123.3(14) . . ?
C3 O2 Gd1 125.8(3) . . ?
C3 O2 H2 110.1(14) . . ?
N3 N4 Gd2 117.8(3) . . ?
C12 N4 Gd2 130.9(3) . . ?
C12 N4 N3 111.2(4) . . ?
C11 N3 N4 110.5(4) . . ?
C24 O10 Gd1 90.7(3) . . ?
C29 O12 H12A 109.5 . . ?
C2 N1 Gd1 111.7(3) . . ?
C2 N1 C5 109.1(4) . . ?
C2 N1 C4 113.1(4) . . ?
C5 N1 Gd1 107.7(3) . . ?
C4 N1 Gd1 105.2(3) . . ?
C4 N1 C5 109.9(4) . . ?
C24 O11 Gd1 94.3(3) . . ?
C10 N2 Gd1 118.3(3) . . ?
C10 N2 C6 119.8(4) . . ?
C6 N2 Gd1 121.7(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(5) . . ?
C10 C9 H9 121.1 . . ?
O3 C11 C10 115.0(4) . . ?
N3 C11 O3 125.0(4) . . ?
N3 C11 C10 119.9(4) . . ?
N4 C12 H12 116.8 . . ?
N4 C12 C13 126.5(4) . . ?
C13 C12 H12 116.8 . . ?
O8 C19 C20 117.9(4) . . ?
O9 C19 O8 124.4(4) . . ?
O9 C19 C20 117.6(4) . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 C11 114.0(4) . . ?
C9 C10 C11 123.3(4) . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
O1 C1 C2 108.6(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C23 C20 C19 111.2(4) . . ?
C23 C20 C22 108.4(5) . . ?
C21 C20 C19 106.7(4) . . ?
C21 C20 C23 110.5(5) . . ?
C21 C20 C22 109.9(5) . . ?
C22 C20 C19 110.1(4) . . ?
O4 C18 C17 119.7(4) . . ?
O4 C18 C13 123.6(4) . . ?
C13 C18 C17 116.7(5) . . ?
N1 C2 C1 113.8(4) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C6 C7 120.6(4) . . ?
N2 C6 C5 116.2(4) . . ?
C7 C6 C5 123.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.2(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C13 C12 124.3(4) . . ?
C14 C13 C12 116.1(5) . . ?
C14 C13 C18 119.6(5) . . ?
N1 C5 C6 112.3(4) . . ?
N1 C5 H5C 109.1 . . ?
N1 C5 H5D 109.1 . . ?
C6 C5 H5C 109.1 . . ?
C6 C5 H5D 109.1 . . ?
H5C C5 H5D 107.9 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C3 112.6(4) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 H14 118.9 . . ?
O2 C3 C4 107.9(4) . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
O10 C24 C25 119.8(5) . . ?
O11 C24 O10 120.7(4) . . ?
O11 C24 C25 119.5(5) . . ?
C14 C15 C16 118.1(5) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C24 C25 C26 107.4(4) . . ?
C27 C25 C24 110.9(5) . . ?
C27 C25 C26 108.0(5) . . ?
C28 C25 C24 109.9(5) . . ?
C28 C25 C27 109.6(5) . . ?
C28 C25 C26 111.0(5) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_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_31jana_0m
_database_code_depnum_ccdc_archive 'CCDC 2177073'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 N8 O22 Tb4, 2(C H4 O)'
_chemical_formula_sum            'C58 H88 N8 O24 Tb4'
_chemical_formula_weight         1917.04
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8098(11)
_cell_length_b                   13.0715(13)
_cell_length_c                   13.2631(14)
_cell_angle_alpha                94.202(3)
_cell_angle_beta                 102.719(3)
_cell_angle_gamma                110.284(3)
_cell_volume                     1691.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8217
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19819
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.083
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             5992
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+1.3342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C1-H1
 1.906144 with sigma of 0.02
 Tb1-H1
 3.023217 with sigma of 0.02
 C3-H2
 1.90584 with sigma of 0.02
 Tb1-H2
 2.922576 with sigma of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C5(H5C,H5D)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C14(H14), C9(H9), C16(H16), C15(H15), C8(H8), C7(H7)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
3.e Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tb2 Tb 0.60838(3) 0.62475(2) 0.46080(3) 0.01405(11) Uani 1 1 d . . . . .
Tb1 Tb 0.59050(3) 0.30853(3) 0.36139(3) 0.01432(11) Uani 1 1 d D . . . .
O4 O 0.2470(5) 0.3745(4) 0.6434(4) 0.0196(11) Uani 1 1 d . . . . .
O5 O 0.8057(4) 0.6533(4) 0.6036(4) 0.0219(12) Uani 1 1 d . . . . .
H5A H 0.789681 0.599402 0.641443 0.033 Uiso 1 1 d GR . . . .
H5B H 0.822520 0.712172 0.649384 0.033 Uiso 1 1 d GR . . . .
O6 O 0.5991(4) 0.4481(3) 0.4815(3) 0.0153(11) Uani 1 1 d . . . . .
O3 O 0.4252(4) 0.2322(3) 0.4471(3) 0.0154(11) Uani 1 1 d . . . . .
O1 O 0.7347(4) 0.3027(4) 0.5252(3) 0.0163(11) Uani 1 1 d D . . . .
H1 H 0.741(3) 0.337(4) 0.5851(13) 0.024 Uiso 1 1 d DR . . . .
O7 O 0.4905(4) 0.4366(4) 0.3811(3) 0.0185(11) Uani 1 1 d . . . . .
O10 O 0.3737(5) 0.2224(4) 0.2169(4) 0.0243(12) Uani 1 1 d . . . . .
O2 O 0.8003(5) 0.4417(4) 0.3547(4) 0.0266(12) Uani 1 1 d D . . . .
H2 H 0.818(4) 0.5106(9) 0.364(6) 0.040 Uiso 1 1 d DR . . . .
O8 O 0.4546(5) 0.6435(4) 0.3193(4) 0.0197(11) Uani 1 1 d . . . . .
O12 O 0.1249(5) 0.1614(5) 0.2506(4) 0.0384(15) Uani 1 1 d . . . . .
H12A H 0.200697 0.177133 0.236397 0.058 Uiso 1 1 calc GR . . . .
N1 N 0.7754(5) 0.2248(4) 0.3376(4) 0.0139(13) Uani 1 1 d . . . . .
O11 O 0.5680(5) 0.2712(4) 0.1751(4) 0.0281(13) Uani 1 1 d . . . . .
N3 N 0.2597(6) 0.0848(4) 0.4847(4) 0.0170(13) Uani 1 1 d . . . . .
N4 N 0.2393(6) 0.1704(4) 0.5433(4) 0.0150(13) Uani 1 1 d . . . . .
N2 N 0.5204(6) 0.1054(4) 0.3542(4) 0.0167(13) Uani 1 1 d . . . . .
C12 C 0.1505(7) 0.1310(6) 0.5927(5) 0.0188(17) Uani 1 1 d . . . . .
H12 H 0.104132 0.052949 0.579075 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8612(7) 0.3000(6) 0.2798(6) 0.0227(17) Uani 1 1 d . . . . .
H4A H 0.806950 0.290400 0.206743 0.027 Uiso 1 1 calc R . . . .
H4B H 0.940283 0.278925 0.277672 0.027 Uiso 1 1 calc R . . . .
C1 C 0.8691(7) 0.3019(6) 0.5300(5) 0.0203(17) Uani 1 1 d D . . . .
H1A H 0.906898 0.282407 0.597662 0.024 Uiso 1 1 calc R . . . .
H1B H 0.931606 0.375868 0.524048 0.024 Uiso 1 1 calc R . . . .
C3 C 0.9135(7) 0.4213(6) 0.3288(6) 0.0239(18) Uani 1 1 d D . . . .
H3A H 0.989017 0.437194 0.392738 0.029 Uiso 1 1 calc R . . . .
H3B H 0.947979 0.469233 0.278783 0.029 Uiso 1 1 calc R . . . .
C13 C 0.1117(7) 0.1918(6) 0.6679(5) 0.0183(16) Uani 1 1 d . . . . .
C2 C 0.8557(7) 0.2170(5) 0.4402(5) 0.0196(17) Uani 1 1 d . . . . .
H2A H 0.948361 0.225157 0.434717 0.023 Uiso 1 1 calc R . . . .
H2B H 0.812302 0.142327 0.456705 0.023 Uiso 1 1 calc R . . . .
C10 C 0.4101(7) 0.0526(5) 0.3877(5) 0.0151(16) Uani 1 1 d . . . . .
O9 O 0.2367(5) 0.5492(4) 0.3148(4) 0.0228(12) Uani 1 1 d . . . . .
C18 C 0.1704(7) 0.3087(6) 0.6967(5) 0.0173(16) Uani 1 1 d . . . . .
C17 C 0.1375(7) 0.3542(6) 0.7822(5) 0.0220(17) Uani 1 1 d . . . . .
H17 H 0.182424 0.431157 0.808251 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0168(7) 0.1300(6) 0.7165(6) 0.0264(18) Uani 1 1 d . . . . .
H14 H -0.024193 0.052169 0.695118 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3591(7) 0.1271(5) 0.4419(5) 0.0166(16) Uani 1 1 d . . . . .
C5 C 0.7029(7) 0.1133(5) 0.2752(6) 0.0204(17) Uani 1 1 d . . . . .
H5C H 0.766716 0.073779 0.279999 0.024 Uiso 1 1 calc R . . . .
H5D H 0.671737 0.119715 0.200787 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3541(7) -0.0623(5) 0.3756(5) 0.0200(17) Uani 1 1 d . . . . .
H9 H 0.273945 -0.098906 0.397147 0.024 Uiso 1 1 calc R . . . .
C16 C 0.0435(8) 0.2917(6) 0.8287(6) 0.0281(19) Uani 1 1 d . . . . .
H16 H 0.021427 0.325936 0.884215 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0204(8) 0.1786(7) 0.7957(6) 0.033(2) Uani 1 1 d . . . . .
H15 H -0.088039 0.135141 0.826490 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3066(8) 0.5327(6) 0.1565(6) 0.0253(18) Uani 1 1 d . . . . .
C8 C 0.4176(7) -0.1213(6) 0.3319(5) 0.0217(17) Uani 1 1 d . . . . .
H8 H 0.381626 -0.199779 0.322967 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4420(8) 0.2187(6) 0.1524(6) 0.0247(18) Uani 1 1 d . . . . .
C6 C 0.5829(7) 0.0481(5) 0.3118(5) 0.0182(16) Uani 1 1 d . . . . .
C7 C 0.5341(7) -0.0667(5) 0.3009(5) 0.0212(17) Uani 1 1 d . . . . .
H7 H 0.580195 -0.107005 0.272508 0.025 Uiso 1 1 calc R . . . .
C22 C 0.2033(10) 0.4143(7) 0.1311(6) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.239640 0.368291 0.174403 0.080 Uiso 1 1 calc GR . . . .
H22B H 0.186228 0.385644 0.056872 0.080 Uiso 1 1 calc GR . . . .
H22C H 0.117650 0.412613 0.145537 0.080 Uiso 1 1 calc GR . . . .
C25 C 0.3698(10) 0.1455(7) 0.0448(6) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.4358(9) 0.5352(8) 0.1280(7) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.504728 0.610520 0.148005 0.080 Uiso 1 1 calc GR . . . .
H21B H 0.415399 0.511943 0.052333 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.470875 0.484846 0.165346 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.0176(10) 0.1177(8) 0.1564(8) 0.064(3) Uani 1 1 d . . . . .
H29A H 0.033949 0.061213 0.114456 0.095 Uiso 1 1 calc GR . . . .
H29B H 0.014938 0.177365 0.116344 0.095 Uiso 1 1 calc GR . . . .
H29C H -0.069897 0.084581 0.173672 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.2458(10) 0.6049(8) 0.0945(7) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.158912 0.598282 0.109754 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.229846 0.580952 0.019388 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.309319 0.682132 0.114190 0.084 Uiso 1 1 calc GR . . . .
C26 C 0.3016(10) 0.0284(7) 0.0618(7) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.370626 0.003482 0.101506 0.085 Uiso 1 1 calc GR . . . .
H26B H 0.255977 -0.020008 -0.006130 0.085 Uiso 1 1 calc GR . . . .
H26C H 0.234000 0.025748 0.101142 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.2793(11) 0.1892(9) -0.0176(7) 0.069(3) Uani 1 1 d . . . . .
H28A H 0.208594 0.190165 0.017214 0.103 Uiso 1 1 calc GR . . . .
H28B H 0.236293 0.142509 -0.086664 0.103 Uiso 1 1 calc GR . . . .
H28C H 0.331462 0.264597 -0.026038 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.4788(10) 0.1420(9) -0.0146(7) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.520197 0.214391 -0.034426 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.434540 0.085694 -0.077668 0.101 Uiso 1 1 calc GR . . . .
H27C H 0.549854 0.123657 0.031284 0.101 Uiso 1 1 calc GR . . . .
C19 C 0.3342(8) 0.5765(6) 0.2720(6) 0.0204(17) 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
Tb2 Tb2 3.6715(7) 2_666 ?
Tb2 Tb1 3.7650(5) 2_666 ?
Tb2 O4 2.302(4) 2_666 ?
Tb2 O5 2.417(4) . ?
Tb2 O6 2.430(4) 2_666 ?
Tb2 O6 2.316(4) . ?
Tb2 O3 2.334(4) 2_666 ?
Tb2 O7 2.612(4) 2_666 ?
Tb2 O7 2.376(4) . ?
Tb2 O8 2.307(5) . ?
Tb2 N4 2.624(5) 2_666 ?
Tb1 O6 2.294(4) . ?
Tb1 O3 2.304(4) . ?
Tb1 O1 2.403(4) . ?
Tb1 O7 2.314(4) . ?
Tb1 O10 2.511(5) . ?
Tb1 O2 2.357(5) . ?
Tb1 N1 2.653(5) . ?
Tb1 O11 2.425(5) . ?
Tb1 N2 2.484(5) . ?
O4 C18 1.334(8) . ?
O6 O7 1.528(6) . ?
O3 C11 1.299(8) . ?
O1 C1 1.444(8) . ?
O10 C24 1.256(8) . ?
O2 C3 1.443(8) . ?
O8 C19 1.275(8) . ?
O12 C29 1.425(10) . ?
N1 C4 1.485(8) . ?
N1 C2 1.475(8) . ?
N1 C5 1.473(8) . ?
O11 C24 1.248(8) . ?
N3 N4 1.422(7) . ?
N3 C11 1.298(8) . ?
N4 C12 1.266(8) . ?
N2 C10 1.342(8) . ?
N2 C6 1.337(8) . ?
C12 C13 1.450(9) . ?
C4 C3 1.523(9) . ?
C1 C2 1.513(9) . ?
C13 C18 1.420(9) . ?
C13 C14 1.383(9) . ?
C10 C11 1.487(9) . ?
C10 C9 1.394(9) . ?
O9 C19 1.262(8) . ?
C18 C17 1.412(9) . ?
C17 C16 1.362(10) . ?
C14 C15 1.390(10) . ?
C5 C6 1.489(9) . ?
C9 C8 1.371(9) . ?
C16 C15 1.385(11) . ?
C20 C22 1.522(11) . ?
C20 C21 1.515(10) . ?
C20 C23 1.519(11) . ?
C20 C19 1.522(10) . ?
C8 C7 1.383(9) . ?
C24 C25 1.534(10) . ?
C6 C7 1.392(9) . ?
C25 C26 1.510(11) . ?
C25 C28 1.438(12) . ?
C25 C27 1.565(12) . ?

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
Tb2 Tb2 Tb1 68.218(12) 2_666 2_666 ?
O4 Tb2 Tb2 124.27(11) 2_666 2_666 ?
O4 Tb2 Tb1 167.40(11) 2_666 2_666 ?
O4 Tb2 O5 84.37(16) 2_666 . ?
O4 Tb2 O6 86.39(15) 2_666 . ?
O4 Tb2 O6 155.59(15) 2_666 2_666 ?
O4 Tb2 O3 131.95(15) 2_666 2_666 ?
O4 Tb2 O7 151.21(15) 2_666 2_666 ?
O4 Tb2 O7 84.65(15) 2_666 . ?
O4 Tb2 O8 89.59(16) 2_666 . ?
O4 Tb2 N4 70.58(16) 2_666 2_666 ?
O5 Tb2 Tb2 94.00(11) . 2_666 ?
O5 Tb2 Tb1 93.52(11) . 2_666 ?
O5 Tb2 O6 110.00(15) . 2_666 ?
O5 Tb2 O7 74.96(14) . 2_666 ?
O5 Tb2 N4 79.23(16) . 2_666 ?
O6 Tb2 Tb2 40.47(11) . 2_666 ?
O6 Tb2 Tb2 38.20(10) 2_666 2_666 ?
O6 Tb2 Tb1 105.16(11) . 2_666 ?
O6 Tb2 Tb1 35.93(10) 2_666 2_666 ?
O6 Tb2 O5 75.61(15) . . ?
O6 Tb2 O6 78.67(16) . 2_666 ?
O6 Tb2 O3 137.01(15) . 2_666 ?
O6 Tb2 O7 37.98(14) . . ?
O6 Tb2 O7 69.36(14) . 2_666 ?
O6 Tb2 O7 35.04(13) 2_666 2_666 ?
O6 Tb2 N4 130.19(15) 2_666 2_666 ?
O6 Tb2 N4 147.33(16) . 2_666 ?
O3 Tb2 Tb2 103.54(10) 2_666 2_666 ?
O3 Tb2 Tb1 35.46(10) 2_666 2_666 ?
O3 Tb2 O5 88.12(16) 2_666 . ?
O3 Tb2 O6 69.92(14) 2_666 2_666 ?
O3 Tb2 O7 140.63(15) 2_666 . ?
O3 Tb2 O7 68.03(14) 2_666 2_666 ?
O3 Tb2 N4 61.39(15) 2_666 2_666 ?
O7 Tb2 Tb2 40.16(10) 2_666 2_666 ?
O7 Tb2 Tb2 45.15(11) . 2_666 ?
O7 Tb2 Tb1 37.31(9) 2_666 2_666 ?
O7 Tb2 Tb1 107.51(11) . 2_666 ?
O7 Tb2 O5 113.14(15) . . ?
O7 Tb2 O6 71.67(15) . 2_666 ?
O7 Tb2 O7 85.31(15) . 2_666 ?
O7 Tb2 N4 151.42(16) . 2_666 ?
O7 Tb2 N4 123.23(15) 2_666 2_666 ?
O8 Tb2 Tb2 100.84(11) . 2_666 ?
O8 Tb2 Tb1 89.35(11) . 2_666 ?
O8 Tb2 O5 164.88(16) . . ?
O8 Tb2 O6 117.91(15) . . ?
O8 Tb2 O6 80.69(15) . 2_666 ?
O8 Tb2 O3 85.63(15) . 2_666 ?
O8 Tb2 O7 79.95(15) . . ?
O8 Tb2 O7 115.04(15) . 2_666 ?
O8 Tb2 N4 85.69(16) . 2_666 ?
N4 Tb2 Tb2 163.36(12) 2_666 2_666 ?
N4 Tb2 Tb1 96.82(11) 2_666 2_666 ?
O6 Tb1 Tb2 38.43(11) . 2_666 ?
O6 Tb1 O3 72.88(15) . . ?
O6 Tb1 O1 73.00(14) . . ?
O6 Tb1 O7 38.72(15) . . ?
O6 Tb1 O10 116.34(15) . . ?
O6 Tb1 O2 81.82(16) . . ?
O6 Tb1 N1 131.91(16) . . ?
O6 Tb1 O11 138.33(15) . . ?
O6 Tb1 N2 133.33(17) . . ?
O3 Tb1 Tb2 36.00(10) . 2_666 ?
O3 Tb1 O1 80.82(16) . . ?
O3 Tb1 O7 73.92(15) . . ?
O3 Tb1 O10 75.89(16) . . ?
O3 Tb1 O2 151.72(17) . . ?
O3 Tb1 N1 123.61(15) . . ?
O3 Tb1 O11 126.56(17) . . ?
O3 Tb1 N2 65.71(17) . . ?
O1 Tb1 Tb2 81.91(10) . 2_666 ?
O1 Tb1 O10 150.22(16) . . ?
O1 Tb1 N1 67.07(15) . . ?
O1 Tb1 O11 139.43(16) . . ?
O1 Tb1 N2 79.90(16) . . ?
O7 Tb1 Tb2 43.16(11) . 2_666 ?
O7 Tb1 O1 111.25(15) . . ?
O7 Tb1 O10 79.87(15) . . ?
O7 Tb1 O2 94.21(16) . . ?
O7 Tb1 N1 160.23(16) . . ?
O7 Tb1 O11 105.55(16) . . ?
O7 Tb1 N2 135.82(17) . . ?
O10 Tb1 Tb2 89.79(12) . 2_666 ?
O10 Tb1 N1 111.64(16) . . ?
O2 Tb1 Tb2 120.25(12) . 2_666 ?
O2 Tb1 O1 79.86(17) . . ?
O2 Tb1 O10 128.15(17) . . ?
O2 Tb1 N1 66.02(16) . . ?
O2 Tb1 O11 81.04(18) . . ?
O2 Tb1 N2 129.95(17) . . ?
N1 Tb1 Tb2 147.18(11) . 2_666 ?
O11 Tb1 Tb2 138.36(12) . 2_666 ?
O11 Tb1 O10 52.45(17) . . ?
O11 Tb1 N1 72.49(16) . . ?
O11 Tb1 N2 85.60(17) . . ?
N2 Tb1 Tb2 101.39(13) . 2_666 ?
N2 Tb1 O10 73.76(16) . . ?
N2 Tb1 N1 63.95(17) . . ?
C18 O4 Tb2 141.2(4) . 2_666 ?
Tb2 O6 Tb2 101.33(16) . 2_666 ?
Tb1 O6 Tb2 129.58(19) . . ?
Tb1 O6 Tb2 105.63(17) . 2_666 ?
O7 O6 Tb2 79.0(2) . 2_666 ?
O7 O6 Tb2 73.1(2) . . ?
O7 O6 Tb1 71.3(2) . . ?
Tb1 O3 Tb2 108.54(16) . 2_666 ?
C11 O3 Tb2 126.1(4) . 2_666 ?
C11 O3 Tb1 125.3(4) . . ?
C1 O1 Tb1 120.0(4) . . ?
Tb2 O7 Tb2 94.69(15) . 2_666 ?
Tb1 O7 Tb2 99.53(15) . 2_666 ?
Tb1 O7 Tb2 125.58(19) . . ?
O6 O7 Tb2 66.0(2) . 2_666 ?
O6 O7 Tb2 68.9(2) . . ?
O6 O7 Tb1 69.9(2) . . ?
C24 O10 Tb1 90.1(4) . . ?
C3 O2 Tb1 127.0(4) . . ?
C19 O8 Tb2 129.1(4) . . ?
C4 N1 Tb1 105.5(4) . . ?
C2 N1 Tb1 110.7(4) . . ?
C2 N1 C4 112.5(5) . . ?
C5 N1 Tb1 108.1(4) . . ?
C5 N1 C4 110.7(5) . . ?
C5 N1 C2 109.2(5) . . ?
C24 O11 Tb1 94.3(4) . . ?
C11 N3 N4 110.0(5) . . ?
N3 N4 Tb2 117.5(4) . 2_666 ?
C12 N4 Tb2 131.3(4) . 2_666 ?
C12 N4 N3 111.1(5) . . ?
C10 N2 Tb1 117.6(4) . . ?
C6 N2 Tb1 122.0(5) . . ?
C6 N2 C10 120.2(6) . . ?
N4 C12 C13 127.1(6) . . ?
N1 C4 C3 113.1(5) . . ?
O1 C1 C2 107.9(5) . . ?
O2 C3 C4 107.3(5) . . ?
C18 C13 C12 123.6(6) . . ?
C14 C13 C12 116.7(6) . . ?
C14 C13 C18 119.6(6) . . ?
N1 C2 C1 114.7(5) . . ?
N2 C10 C11 114.3(6) . . ?
N2 C10 C9 121.6(6) . . ?
C9 C10 C11 124.0(6) . . ?
O4 C18 C13 122.8(6) . . ?
O4 C18 C17 120.3(6) . . ?
C17 C18 C13 116.8(6) . . ?
C16 C17 C18 122.2(7) . . ?
C13 C14 C15 121.9(7) . . ?
O3 C11 C10 115.6(6) . . ?
N3 C11 O3 124.9(6) . . ?
N3 C11 C10 119.4(6) . . ?
N1 C5 C6 111.9(5) . . ?
C8 C9 C10 118.3(7) . . ?
C17 C16 C15 120.6(7) . . ?
C16 C15 C14 118.6(7) . . ?
C22 C20 C19 109.4(6) . . ?
C21 C20 C22 109.0(7) . . ?
C21 C20 C23 110.3(7) . . ?
C21 C20 C19 111.9(6) . . ?
C23 C20 C22 109.2(7) . . ?
C23 C20 C19 107.0(6) . . ?
C9 C8 C7 120.1(6) . . ?
O10 C24 C25 119.3(8) . . ?
O11 C24 O10 121.3(7) . . ?
O11 C24 C25 119.4(7) . . ?
N2 C6 C5 116.5(6) . . ?
N2 C6 C7 120.7(7) . . ?
C7 C6 C5 122.7(6) . . ?
C8 C7 C6 119.0(6) . . ?
C24 C25 C27 109.5(7) . . ?
C26 C25 C24 108.2(7) . . ?
C26 C25 C27 105.6(8) . . ?
C28 C25 C24 110.7(8) . . ?
C28 C25 C26 114.5(9) . . ?
C28 C25 C27 108.1(8) . . ?
O8 C19 C20 117.5(6) . . ?
O9 C19 O8 123.4(7) . . ?
O9 C19 C20 119.0(7) . . ?

_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_17janb_0m
_database_code_depnum_ccdc_archive 'CCDC 2177072'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;IIT Kanpur
India
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_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         'C56 H80 Dy4 N8 O22, 2(C H4 O)'
_chemical_formula_sum            'C58 H88 Dy4 N8 O24'
_chemical_formula_weight         1931.36
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.800(5)
_cell_length_b                   13.061(5)
_cell_length_c                   13.350(5)
_cell_angle_alpha                94.576(5)
_cell_angle_beta                 102.765(5)
_cell_angle_gamma                110.248(5)
_cell_volume                     1697.8(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8676
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    4.433
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.110
_diffrn_reflns_theta_max         25.110
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 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     0.71069
_diffrn_source                   'microfocus sealed X-ray tube'
_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                4615
_reflns_number_total             6041
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.053
_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)+(0.0374P)²+0.9461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C3-H2
 1.913649 with sigma of 0.02
 Dy1-H2
 2.934446 with sigma of 0.02
 C1-H1
 1.90778 with sigma of 0.02
 Dy1-H1
 3.017478 with sigma of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C5(H5C,H5D), C1(H1A,H1B), C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C8(H8), C14(H14), C9(H9), C17(H17), C16(H16), C12(H12)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
3.e Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 0.39101(3) -0.12473(2) 1.04033(2) 0.01520(10) Uani 1 1 d . . . . .
Dy1 Dy 0.59102(3) -0.19120(2) 0.86335(2) 0.01504(10) Uani 1 1 d D . . . .
O2 O 0.8021(4) -0.0573(3) 0.8595(4) 0.0245(11) Uani 1 1 d D . . . .
H2 H 0.819(3) 0.0116(10) 0.865(5) 0.037 Uiso 1 1 d DR . . . .
O6 O 0.4031(4) 0.0508(3) 1.0184(3) 0.0153(10) Uani 1 1 d . . . . .
C10 C 0.4085(6) -0.4477(5) 0.8869(5) 0.0175(15) Uani 1 1 d . . . . .
O10 O 0.3757(4) -0.2785(3) 0.7180(3) 0.0240(11) Uani 1 1 d . . . . .
C11 C 0.3572(6) -0.3731(5) 0.9407(5) 0.0164(14) Uani 1 1 d . . . . .
O3 O 0.4244(4) -0.2666(3) 0.9472(3) 0.0184(10) Uani 1 1 d . . . . .
O1 O 0.7326(4) -0.1976(3) 1.0260(3) 0.0172(10) Uani 1 1 d D . . . .
H1 H 0.735(3) -0.168(4) 1.0866(11) 0.026 Uiso 1 1 d DR . . . .
O11 O 0.5712(5) -0.2263(4) 0.6792(4) 0.0292(12) Uani 1 1 d . . . . .
O5 O 0.1954(4) -0.1551(3) 0.8962(3) 0.0229(11) Uani 1 1 d . . . . .
H5A H 0.174637 -0.217232 0.854284 0.034 Uiso 1 1 d GR . . . .
H5B H 0.212927 -0.101082 0.860334 0.034 Uiso 1 1 d GR . . . .
O7 O 0.4951(4) -0.0615(3) 0.8790(3) 0.0200(10) Uani 1 1 d . . . . .
C19 C 0.6647(7) -0.0769(5) 1.2264(5) 0.0207(16) Uani 1 1 d . . . . .
C6 C 0.5832(7) -0.4525(5) 0.8124(5) 0.0196(15) Uani 1 1 d . . . . .
C15 C -0.0185(7) -0.3192(6) 1.2970(6) 0.0308(18) Uani 1 1 d . . . . .
H15 H -0.085261 -0.361849 1.328657 0.037 Uiso 1 1 calc R . . . .
O4 O 0.2473(4) -0.1248(3) 1.1441(3) 0.0208(10) Uani 1 1 d . . . . .
O9 O 0.7614(4) -0.0481(3) 1.1848(3) 0.0226(11) Uani 1 1 d . . . . .
N4 N 0.2396(5) -0.3291(4) 1.0437(4) 0.0151(12) Uani 1 1 d . . . . .
O12 O 0.1255(5) -0.3402(4) 0.7490(4) 0.0339(13) Uani 1 1 d . . . . .
H12A H 0.200257 -0.322746 0.733042 0.051 Uiso 1 1 calc GR . . . .
N2 N 0.5192(5) -0.3954(4) 0.8541(4) 0.0183(12) Uani 1 1 d . . . . .
C7 C 0.5328(7) -0.5679(5) 0.8015(5) 0.0244(16) Uani 1 1 d . . . . .
H7 H 0.578410 -0.608953 0.773561 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7947(9) 0.0874(6) 1.3670(6) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.880730 0.090226 1.352420 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.812001 0.116638 1.440791 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.756675 0.132344 1.323824 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.0161(8) -0.3836(6) 0.6575(7) 0.046(2) Uani 1 1 d . . . . .
H29A H 0.021468 -0.327096 0.612736 0.070 Uiso 1 1 calc GR . . . .
H29B H -0.071100 -0.404989 0.676228 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.022057 -0.448634 0.620081 0.070 Uiso 1 1 calc GR . . . .
N3 N 0.2606(5) -0.4144(4) 0.9855(4) 0.0194(13) Uani 1 1 d . . . . .
O8 O 0.5448(4) -0.1445(3) 1.1805(3) 0.0187(10) Uani 1 1 d . . . . .
N1 N 0.7754(5) -0.2747(4) 0.8406(4) 0.0184(12) Uani 1 1 d . . . . .
C4 C 0.8604(7) -0.2003(5) 0.7842(5) 0.0230(16) Uani 1 1 d . . . . .
H4A H 0.805558 -0.209656 0.711679 0.028 Uiso 1 1 calc R . . . .
H4B H 0.938868 -0.222026 0.781300 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6931(7) -0.0320(6) 1.3420(5) 0.0243(16) Uani 1 1 d . . . . .
C23 C 0.5622(8) -0.0356(7) 1.3702(6) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.522945 0.010308 1.329418 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.583619 -0.007116 1.444643 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.496099 -0.112150 1.354454 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.4158(7) -0.6216(5) 0.8317(5) 0.0233(16) Uani 1 1 d . . . . .
H8 H 0.378806 -0.700160 0.822090 0.028 Uiso 1 1 calc R . . . .
C2 C 0.8543(6) -0.2840(5) 0.9425(5) 0.0211(16) Uani 1 1 d . . . . .
H2A H 0.947218 -0.276433 0.937875 0.025 Uiso 1 1 calc R . . . .
H2B H 0.809537 -0.358791 0.958001 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7039(7) -0.3870(5) 0.7764(5) 0.0213(15) Uani 1 1 d . . . . .
H5C H 0.768212 -0.426203 0.781294 0.026 Uiso 1 1 calc R . . . .
H5D H 0.673079 -0.380428 0.702505 0.026 Uiso 1 1 calc R . . . .
C1 C 0.8670(6) -0.1982(5) 1.0317(5) 0.0212(16) Uani 1 1 d D . . . .
H1A H 0.904496 -0.216951 1.099245 0.025 Uiso 1 1 calc R . . . .
H1B H 0.929471 -0.124100 1.025956 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0180(7) -0.3685(6) 1.2175(5) 0.0255(16) Uani 1 1 d . . . . .
H14 H -0.023219 -0.446576 1.196127 0.031 Uiso 1 1 calc R . . . .
C3 C 0.9146(7) -0.0788(5) 0.8334(6) 0.0251(17) Uani 1 1 d D . . . .
H3A H 0.990380 -0.063113 0.896844 0.030 Uiso 1 1 calc R . . . .
H3B H 0.949219 -0.031121 0.783764 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3528(7) -0.5617(5) 0.8757(5) 0.0219(16) Uani 1 1 d . . . . .
H9 H 0.273078 -0.597799 0.897671 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4452(7) -0.2802(5) 0.6538(5) 0.0222(16) Uani 1 1 d . . . . .
C27 C 0.4820(9) -0.3570(8) 0.4889(6) 0.055(3) Uani 1 1 d . . . . .
H27A H 0.534530 -0.281724 0.480484 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.436356 -0.403753 0.420171 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.544022 -0.387458 0.529634 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.1398(7) -0.1429(6) 1.2819(5) 0.0217(16) Uani 1 1 d . . . . .
H17 H 0.184798 -0.065790 1.307941 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7560(9) -0.1033(7) 1.4037(6) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.696624 -0.181524 1.380069 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.765526 -0.082869 1.478006 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.846365 -0.091350 1.392603 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.1718(6) -0.1892(5) 1.1968(5) 0.0193(15) Uani 1 1 d . . . . .
C13 C 0.1130(7) -0.3069(5) 1.1687(5) 0.0205(15) Uani 1 1 d . . . . .
C25 C 0.3747(8) -0.3539(6) 0.5457(6) 0.0311(18) Uani 1 1 d . . . . .
C28 C 0.2796(9) -0.3090(7) 0.4834(6) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.210646 -0.307190 0.519742 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.234145 -0.356340 0.414922 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.331285 -0.233741 0.474371 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.3007(8) -0.4717(6) 0.5628(6) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.365660 -0.495451 0.609146 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.262338 -0.522069 0.495680 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.226601 -0.473141 0.594557 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.0461(7) -0.2058(6) 1.3279(5) 0.0262(17) Uani 1 1 d . . . . .
H16 H 0.024526 -0.170571 1.382962 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1492(6) -0.3687(5) 1.0930(5) 0.0206(15) Uani 1 1 d . . . . .
H12 H 0.100922 -0.446642 1.078173 0.025 Uiso 1 1 calc R . . . .


_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
Dy2 Dy2 3.6998(11) 2_657 ?
Dy2 Dy1 3.7721(11) . ?
Dy2 O6 2.296(4) . ?
Dy2 O6 2.428(4) 2_657 ?
Dy2 O3 2.324(4) . ?
Dy2 O5 2.413(4) . ?
Dy2 O7 2.701(4) . ?
Dy2 O7 2.348(4) 2_657 ?
Dy2 O4 2.297(4) . ?
Dy2 N4 2.614(5) . ?
Dy2 O8 2.308(4) . ?
Dy1 O2 2.359(4) . ?
Dy1 O6 2.296(4) 2_657 ?
Dy1 O10 2.508(4) . ?
Dy1 O3 2.303(4) . ?
Dy1 O1 2.389(4) . ?
Dy1 O11 2.412(5) . ?
Dy1 O7 2.289(4) . ?
Dy1 N2 2.491(5) . ?
Dy1 N1 2.639(5) . ?
Dy1 C24 2.815(7) . ?
O2 C3 1.443(7) . ?
O6 O7 1.517(6) 2_657 ?
C10 C11 1.487(8) . ?
C10 N2 1.343(8) . ?
C10 C9 1.380(8) . ?
O10 C24 1.261(8) . ?
C11 O3 1.313(7) . ?
C11 N3 1.294(8) . ?
O1 C1 1.439(7) . ?
O11 C24 1.248(8) . ?
C19 O9 1.249(8) . ?
C19 O8 1.266(7) . ?
C19 C20 1.530(9) . ?
C6 N2 1.344(8) . ?
C6 C7 1.396(9) . ?
C6 C5 1.494(9) . ?
C15 C14 1.397(9) . ?
C15 C16 1.382(10) . ?
O4 C18 1.320(7) . ?
N4 N3 1.418(7) . ?
N4 C12 1.282(8) . ?
O12 C29 1.414(9) . ?
C7 C8 1.381(9) . ?
C22 C20 1.523(10) . ?
N1 C4 1.469(8) . ?
N1 C2 1.475(8) . ?
N1 C5 1.486(8) . ?
C4 C3 1.521(8) . ?
C20 C23 1.528(9) . ?
C20 C21 1.523(9) . ?
C8 C9 1.375(9) . ?
C2 C1 1.518(9) . ?
C14 C13 1.389(9) . ?
C24 C25 1.541(9) . ?
C27 C25 1.529(10) . ?
C17 C18 1.408(9) . ?
C17 C16 1.362(9) . ?
C18 C13 1.426(9) . ?
C13 C12 1.446(9) . ?
C25 C28 1.486(10) . ?
C25 C26 1.531(10) . ?

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
Dy2 Dy2 Dy1 67.44(3) 2_657 . ?
O6 Dy2 Dy2 39.75(10) . 2_657 ?
O6 Dy2 Dy2 37.20(9) 2_657 2_657 ?
O6 Dy2 Dy1 35.83(9) 2_657 . ?
O6 Dy2 Dy1 103.84(10) . . ?
O6 Dy2 O6 76.95(15) . 2_657 ?
O6 Dy2 O3 135.32(15) . . ?
O6 Dy2 O5 76.09(14) . . ?
O6 Dy2 O7 68.34(13) . . ?
O6 Dy2 O7 33.88(13) 2_657 . ?
O6 Dy2 O7 38.11(14) . 2_657 ?
O6 Dy2 O4 87.54(14) . . ?
O6 Dy2 N4 130.53(14) 2_657 . ?
O6 Dy2 N4 148.27(15) . . ?
O6 Dy2 O8 118.44(14) . . ?
O3 Dy2 Dy2 102.42(10) . 2_657 ?
O3 Dy2 Dy1 35.19(10) . . ?
O3 Dy2 O6 69.84(14) . 2_657 ?
O3 Dy2 O5 86.82(15) . . ?
O3 Dy2 O7 67.38(13) . . ?
O3 Dy2 O7 141.39(15) . 2_657 ?
O3 Dy2 N4 61.76(15) . . ?
O5 Dy2 Dy2 93.38(10) . 2_657 ?
O5 Dy2 Dy1 92.54(11) . . ?
O5 Dy2 O6 108.48(14) . 2_657 ?
O5 Dy2 O7 74.60(14) . . ?
O5 Dy2 N4 79.31(15) . . ?
O7 Dy2 Dy2 39.28(9) . 2_657 ?
O7 Dy2 Dy2 46.75(11) 2_657 2_657 ?
O7 Dy2 Dy1 36.96(8) . . ?
O7 Dy2 Dy1 108.34(11) 2_657 . ?
O7 Dy2 O6 72.55(14) 2_657 2_657 ?
O7 Dy2 O5 113.47(14) 2_657 . ?
O7 Dy2 O7 86.04(14) 2_657 . ?
O7 Dy2 N4 150.56(16) 2_657 . ?
O4 Dy2 Dy2 124.79(10) . 2_657 ?
O4 Dy2 Dy1 167.68(10) . . ?
O4 Dy2 O6 155.48(14) . 2_657 ?
O4 Dy2 O3 132.49(14) . . ?
O4 Dy2 O5 85.56(16) . . ?
O4 Dy2 O7 83.49(15) . 2_657 ?
O4 Dy2 O7 151.63(14) . . ?
O4 Dy2 N4 70.75(15) . . ?
O4 Dy2 O8 89.59(16) . . ?
N4 Dy2 Dy2 162.63(11) . 2_657 ?
N4 Dy2 Dy1 96.94(11) . . ?
N4 Dy2 O7 123.38(14) . . ?
O8 Dy2 Dy2 101.45(11) . 2_657 ?
O8 Dy2 Dy1 89.07(11) . . ?
O8 Dy2 O6 81.49(15) . 2_657 ?
O8 Dy2 O3 85.64(15) . . ?
O8 Dy2 O5 164.51(15) . . ?
O8 Dy2 O7 80.48(14) . 2_657 ?
O8 Dy2 O7 114.56(14) . . ?
O8 Dy2 N4 85.20(15) . . ?
O2 Dy1 Dy2 119.98(11) . . ?
O2 Dy1 O10 128.37(16) . . ?
O2 Dy1 O1 79.88(16) . . ?
O2 Dy1 O11 80.86(17) . . ?
O2 Dy1 N2 130.20(15) . . ?
O2 Dy1 N1 66.13(15) . . ?
O2 Dy1 C24 106.03(19) . . ?
O6 Dy1 Dy2 38.25(10) 2_657 . ?
O6 Dy1 O2 81.74(15) 2_657 . ?
O6 Dy1 O10 116.10(14) 2_657 . ?
O6 Dy1 O3 72.58(14) 2_657 . ?
O6 Dy1 O1 73.79(14) 2_657 . ?
O6 Dy1 O11 137.18(15) 2_657 . ?
O6 Dy1 N2 133.80(16) 2_657 . ?
O6 Dy1 N1 132.59(15) 2_657 . ?
O6 Dy1 C24 133.86(16) 2_657 . ?
O10 Dy1 Dy2 90.40(11) . . ?
O10 Dy1 N1 111.18(15) . . ?
O10 Dy1 C24 26.62(17) . . ?
O3 Dy1 Dy2 35.57(10) . . ?
O3 Dy1 O2 151.23(16) . . ?
O3 Dy1 O10 76.11(15) . . ?
O3 Dy1 O1 80.66(15) . . ?
O3 Dy1 O11 127.10(16) . . ?
O3 Dy1 N2 66.03(15) . . ?
O3 Dy1 N1 123.92(15) . . ?
O3 Dy1 C24 101.13(19) . . ?
O1 Dy1 Dy2 81.48(10) . . ?
O1 Dy1 O10 149.84(15) . . ?
O1 Dy1 O11 139.66(15) . . ?
O1 Dy1 N2 80.01(15) . . ?
O1 Dy1 N1 67.17(15) . . ?
O1 Dy1 C24 151.86(16) . . ?
O11 Dy1 Dy2 138.62(11) . . ?
O11 Dy1 O10 52.45(15) . . ?
O11 Dy1 N2 86.01(16) . . ?
O11 Dy1 N1 72.66(16) . . ?
O11 Dy1 C24 26.20(17) . . ?
O7 Dy1 Dy2 45.19(11) . . ?
O7 Dy1 O2 92.75(15) . . ?
O7 Dy1 O6 38.64(14) . 2_657 ?
O7 Dy1 O10 80.25(14) . . ?
O7 Dy1 O3 75.31(15) . . ?
O7 Dy1 O1 112.17(14) . . ?
O7 Dy1 O11 103.83(15) . . ?
O7 Dy1 N2 137.05(16) . . ?
O7 Dy1 N1 158.84(16) . . ?
O7 Dy1 C24 95.22(17) . . ?
N2 Dy1 Dy2 101.26(12) . . ?
N2 Dy1 O10 73.15(15) . . ?
N2 Dy1 N1 64.08(16) . . ?
N2 Dy1 C24 75.35(17) . . ?
N1 Dy1 Dy2 146.87(11) . . ?
N1 Dy1 C24 89.69(18) . . ?
C24 Dy1 Dy2 116.35(15) . . ?
C3 O2 Dy1 126.4(4) . . ?
Dy2 O6 Dy2 103.05(15) . 2_657 ?
Dy1 O6 Dy2 105.91(15) 2_657 2_657 ?
Dy1 O6 Dy2 129.16(18) 2_657 . ?
O7 O6 Dy2 83.0(2) 2_657 2_657 ?
O7 O6 Dy2 72.8(2) 2_657 . ?
O7 O6 Dy1 70.4(2) 2_657 2_657 ?
N2 C10 C11 114.6(5) . . ?
N2 C10 C9 121.8(6) . . ?
C9 C10 C11 123.6(6) . . ?
C24 O10 Dy1 90.3(4) . . ?
O3 C11 C10 115.7(6) . . ?
N3 C11 C10 119.7(6) . . ?
N3 C11 O3 124.3(6) . . ?
Dy1 O3 Dy2 109.24(16) . . ?
C11 O3 Dy2 125.9(4) . . ?
C11 O3 Dy1 124.8(4) . . ?
C1 O1 Dy1 119.9(4) . . ?
C24 O11 Dy1 95.2(4) . . ?
Dy2 O7 Dy2 93.96(14) 2_657 . ?
Dy1 O7 Dy2 97.85(14) . . ?
Dy1 O7 Dy2 126.88(18) . 2_657 ?
O6 O7 Dy2 69.1(2) 2_657 2_657 ?
O6 O7 Dy2 63.2(2) 2_657 . ?
O6 O7 Dy1 70.9(2) 2_657 . ?
O9 C19 O8 124.4(6) . . ?
O9 C19 C20 118.4(6) . . ?
O8 C19 C20 117.2(6) . . ?
N2 C6 C7 119.6(6) . . ?
N2 C6 C5 116.8(5) . . ?
C7 C6 C5 123.5(6) . . ?
C16 C15 C14 117.4(7) . . ?
C18 O4 Dy2 141.6(4) . . ?
N3 N4 Dy2 117.3(3) . . ?
C12 N4 Dy2 131.1(4) . . ?
C12 N4 N3 111.6(5) . . ?
C10 N2 Dy1 117.4(4) . . ?
C10 N2 C6 120.8(5) . . ?
C6 N2 Dy1 121.7(4) . . ?
C8 C7 C6 119.3(6) . . ?
C11 N3 N4 110.7(5) . . ?
C19 O8 Dy2 128.0(4) . . ?
C4 N1 Dy1 105.3(3) . . ?
C4 N1 C2 113.3(5) . . ?
C4 N1 C5 109.8(5) . . ?
C2 N1 Dy1 111.0(4) . . ?
C2 N1 C5 108.6(5) . . ?
C5 N1 Dy1 108.7(4) . . ?
N1 C4 C3 113.5(5) . . ?
C22 C20 C19 109.4(6) . . ?
C22 C20 C23 108.8(6) . . ?
C23 C20 C19 111.5(6) . . ?
C21 C20 C19 107.0(6) . . ?
C21 C20 C22 109.5(6) . . ?
C21 C20 C23 110.7(6) . . ?
C9 C8 C7 120.3(6) . . ?
N1 C2 C1 113.7(5) . . ?
N1 C5 C6 110.9(5) . . ?
O1 C1 C2 107.9(5) . . ?
C13 C14 C15 122.0(6) . . ?
O2 C3 C4 107.1(5) . . ?
C8 C9 C10 118.2(6) . . ?
O10 C24 Dy1 63.0(4) . . ?
O10 C24 C25 119.5(7) . . ?
O11 C24 Dy1 58.6(3) . . ?
O11 C24 O10 120.3(6) . . ?
O11 C24 C25 120.1(6) . . ?
C25 C24 Dy1 165.7(4) . . ?
C16 C17 C18 121.7(6) . . ?
O4 C18 C17 120.5(6) . . ?
O4 C18 C13 122.8(6) . . ?
C17 C18 C13 116.6(6) . . ?
C14 C13 C18 119.8(6) . . ?
C14 C13 C12 116.5(6) . . ?
C18 C13 C12 123.7(6) . . ?
C27 C25 C24 110.0(6) . . ?
C27 C25 C26 107.8(7) . . ?
C28 C25 C24 109.6(6) . . ?
C28 C25 C27 109.5(6) . . ?
C28 C25 C26 112.3(7) . . ?
C26 C25 C24 107.6(6) . . ?
C17 C16 C15 122.1(7) . . ?
N4 C12 C13 126.7(6) . . ?

_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_1augb_0m
_database_code_depnum_ccdc_archive 'CCDC 2177074'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;Indian Institute Of Technology Kanpur
India
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 Er4 N8 O22, 2(C H4 O)'
_chemical_formula_sum            'C58 H88 Er4 N8 O24'
_chemical_formula_weight         1950.40
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.830(5)
_cell_length_b                   13.029(5)
_cell_length_c                   13.579(5)
_cell_angle_alpha                96.466(5)
_cell_angle_beta                 103.556(5)
_cell_angle_gamma                109.626(5)
_cell_volume                     1715.7(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    4.923
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7048.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4925
_reflns_number_total             6365
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.598
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.058
_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)+(0.0387P)²+14.2577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.039) H5A(0.04) H5B(0.04) H2(0.042) H1A(0.028) H1B(0.028)
 H4A(0.03) H4B(0.03) H3A(0.033) H3B(0.033) H12(0.029) H12A(0.083) H5C(0.027)
 H5D(0.027) H2A(0.027) H2B(0.027) H9(0.029) H8(0.033) H7(0.031) H17(0.041)
 H14(0.042) H15(0.053) H16(0.046) H27A(0.108) H27B(0.108) H27C(0.108)
 H26A(0.108) H26B(0.108) H26C(0.108) H21A(0.103) H21B(0.103) H21C(0.103)
 H29A(0.096) H29B(0.096) H29C(0.096) H22A(0.103) H22B(0.103) H22C(0.103)
 H23A(0.103) H23B(0.103) H23C(0.103) H28A(0.108) H28B(0.108) H28C(0.108)
 Fixed X: H5A(0.20425) H5B(0.119743) H1A(0.901471) H1B(0.925803) H4A(0.801902)
 H4B(0.935183) H3A(0.989132) H3B(0.943152) H12(0.110902) H12A(0.197872)
 H5C(0.762086) H5D(0.665755) H2A(0.944096) H2B(0.805959) H9(0.273616)
 H8(0.377296) H7(0.569166) H17(0.19676) H14(-0.00866) H15(-0.063055)
 H16(0.047485) H27A(0.438192) H27B(0.547877) H27C(0.534286) H26A(0.232826)
 H26B(0.372258) H26C(0.262599) H21A(0.681018) H21B(0.777841) H21C(0.832133)
 H29A(-0.068064) H29B(0.024691) H29C(0.010021) H22A(0.888376) H22B(0.818973)
 H22C(0.769864) H23A(0.536114) H23B(0.582343) H23C(0.49101) H28A(0.309042)
 H28B(0.20487) H28C(0.225005)
 Fixed Y: H5A(0.904815) H5B(0.821048) H1A(0.77975) H1B(0.871666) H4A(0.783935)
 H4B(0.771093) H3A(0.930911) H3B(0.963369) H12(0.560909) H12A(0.67214)
 H5C(0.567388) H5D(0.61374) H2A(0.717595) H2B(0.635477) H9(0.401401)
 H8(0.294806) H7(0.383571) H17(0.953936) H14(0.567793) H15(0.661026)
 H16(0.853157) H27A(0.596529) H27B(0.621352) H27C(0.722255) H26A(0.521452)
 H26B(0.501354) H26C(0.476854) H21A(0.822305) H21B(0.927259) H21C(0.894372)
 H29A(0.580296) H29B(0.539945) H29C(0.657021) H22A(1.089968) H22B(1.123246)
 H22C(1.137673) H23A(1.030137) H23B(0.991526) H23C(0.900296) H28A(0.761116)
 H28B(0.678399) H28C(0.633979)
 Fixed Z: H5A(0.366741) H5B(0.411217) H1A(0.601478) H1B(0.531141)
 H4A(0.219164) H4B(0.2886) H3A(0.407091) H3B(0.2974) H12(0.575431)
 H12A(0.228055) H5C(0.280873) H5D(0.205362) H2A(0.442743) H2B(0.458669)
 H9(0.395503) H8(0.318375) H7(0.26924) H17(0.799411) H14(0.695328)
 H15(0.826329) H16(0.878463) H27A(-0.073817) H27B(0.036587) H27C(-0.016399)
 H26A(0.091304) H26B(0.09842) H26C(-0.011932) H21A(0.880236) H21B(0.971933)
 H21C(0.87781) H29A(0.183443) H29B(0.124574) H29C(0.115804) H22A(0.855588)
 H22B(0.939519) H22C(0.823004) H23A(0.832867) H23B(0.938628) H23C(0.834692)
 H28A(-0.017237) H28B(0.031322) H28C(-0.07628)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Er2 Er 0.39156(3) 0.87827(3) 0.53556(3) 0.02008(12) Uani 1 1 d . . . . .
Er1 Er 0.59034(3) 0.80475(3) 0.36763(3) 0.01966(12) Uani 1 1 d D . . . .
O4 O 0.2514(6) 0.8833(5) 0.6349(5) 0.0287(14) Uani 1 1 d . . . . .
O6 O 0.5972(5) 0.9472(4) 0.4860(4) 0.0212(12) Uani 1 1 d . . . . .
O1 O 0.7293(6) 0.7980(4) 0.5274(4) 0.0262(13) Uani 1 1 d D . . . .
H1 H 0.734(4) 0.830(5) 0.5895(11) 0.039 Uiso 1 1 d DR . . . .
O5 O 0.1979(5) 0.8429(5) 0.3925(4) 0.0269(13) Uani 1 1 d . . . . .
H5A H 0.204250 0.904815 0.366741 0.040 Uiso 1 1 d GR . . . .
H5B H 0.119743 0.821048 0.411217 0.040 Uiso 1 1 d GR . . . .
O2 O 0.8015(6) 0.9365(4) 0.3737(5) 0.0280(14) Uani 1 1 d D . . . .
H2 H 0.818(4) 1.0074(13) 0.379(6) 0.042 Uiso 1 1 d DR . . . .
O3 O 0.4239(5) 0.7336(4) 0.4445(4) 0.0212(12) Uani 1 1 d . . . . .
O10 O 0.3772(6) 0.7166(5) 0.2198(4) 0.0273(13) Uani 1 1 d . . . . .
O7 O 0.4948(5) 0.9348(4) 0.3819(4) 0.0257(13) Uani 1 1 d . . . . .
O9 O 0.7700(7) 0.9569(5) 0.6912(6) 0.0447(17) Uani 1 1 d . U . . .
N1 N 0.7719(7) 0.7194(5) 0.3441(5) 0.0217(15) Uani 1 1 d . . . . .
O11 O 0.5742(6) 0.7791(5) 0.1885(5) 0.0376(16) Uani 1 1 d . . . . .
N2 N 0.5166(6) 0.6027(5) 0.3535(5) 0.0189(14) Uani 1 1 d . . . . .
C1 C 0.8635(8) 0.7975(7) 0.5347(6) 0.0232(18) Uani 1 1 d D . . . .
H1A H 0.901471 0.779750 0.601478 0.028 Uiso 1 1 calc R . . . .
H1B H 0.925803 0.871666 0.531141 0.028 Uiso 1 1 calc R . . . .
N3 N 0.2631(6) 0.5889(5) 0.4817(5) 0.0215(15) Uani 1 1 d . . . . .
C4 C 0.8569(8) 0.7932(6) 0.2913(7) 0.0246(19) Uani 1 1 d . . . . .
H4A H 0.801902 0.783935 0.219164 0.030 Uiso 1 1 calc R . . . .
H4B H 0.935183 0.771093 0.288600 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9111(8) 0.9151(7) 0.3448(7) 0.028(2) Uani 1 1 d D . . . .
H3A H 0.989132 0.930911 0.407091 0.033 Uiso 1 1 calc R . . . .
H3B H 0.943152 0.963369 0.297400 0.033 Uiso 1 1 calc R . . . .
N4 N 0.2437(7) 0.6766(5) 0.5387(5) 0.0227(15) Uani 1 1 d . . . . .
C12 C 0.1571(8) 0.6395(7) 0.5887(6) 0.0245(19) Uani 1 1 d . . . . .
H12 H 0.110902 0.560909 0.575431 0.029 Uiso 1 1 calc R . . . .
O12 O 0.1259(7) 0.6559(7) 0.2463(5) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.197872 0.672140 0.228055 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.6985(8) 0.6074(6) 0.2780(6) 0.0226(18) Uani 1 1 d . . . . .
H5C H 0.762086 0.567388 0.280873 0.027 Uiso 1 1 calc R . . . .
H5D H 0.665755 0.613740 0.205362 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5786(8) 0.5418(6) 0.3121(6) 0.0195(17) Uani 1 1 d . . . . .
C10 C 0.4077(8) 0.5501(6) 0.3844(6) 0.0208(18) Uani 1 1 d . . . . .
C2 C 0.8511(8) 0.7103(6) 0.4457(6) 0.0221(18) Uani 1 1 d . . . . .
H2A H 0.944096 0.717595 0.442743 0.027 Uiso 1 1 calc R . . . .
H2B H 0.805959 0.635477 0.458669 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3516(8) 0.4360(6) 0.3733(6) 0.0244(19) Uani 1 1 d . . . . .
H9 H 0.273616 0.401401 0.395503 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3592(8) 0.6285(6) 0.4406(6) 0.0204(18) Uani 1 1 d . . . . .
C13 C 0.1226(8) 0.7057(7) 0.6637(7) 0.027(2) Uani 1 1 d . . . . .
C24 C 0.4472(9) 0.7223(8) 0.1583(7) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.4135(9) 0.3737(7) 0.3284(7) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.377296 0.294806 0.318375 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6646(10) 0.9278(7) 0.7219(8) 0.036(2) Uani 1 1 d . U . . .
C7 C 0.5259(8) 0.4261(7) 0.2990(6) 0.0258(19) Uani 1 1 d . . . . .
H7 H 0.569166 0.383571 0.269240 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1803(8) 0.8230(7) 0.6892(6) 0.0250(19) Uani 1 1 d . . . . .
C17 C 0.1529(9) 0.8755(8) 0.7752(7) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.196760 0.953936 0.799411 0.041 Uiso 1 1 calc R . . . .
C14 C 0.0321(9) 0.6468(8) 0.7150(7) 0.035(2) Uani 1 1 d . . . . .
H14 H -0.008660 0.567793 0.695328 0.042 Uiso 1 1 calc R . . . .
C20 C 0.6953(14) 0.9734(11) 0.8377(10) 0.0689(18) Uani 1 1 d . . . . .
C15 C 0.0008(11) 0.7011(9) 0.7936(8) 0.044(3) Uani 1 1 d . . . . .
H15 H -0.063055 0.661026 0.826329 0.053 Uiso 1 1 calc R . . . .
C16 C 0.0652(10) 0.8151(9) 0.8227(7) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.047485 0.853157 0.878463 0.046 Uiso 1 1 calc R . . . .
C27 C 0.4839(13) 0.6481(11) -0.0064(9) 0.072(2) Uani 1 1 d . . . . .
H27A H 0.438192 0.596529 -0.073817 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.547877 0.621352 0.036587 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.534286 0.722255 -0.016399 0.108 Uiso 1 1 calc GR . . . .
C25 C 0.3789(13) 0.6544(12) 0.0463(9) 0.072(2) Uani 1 1 d . . . . .
C26 C 0.3041(13) 0.5255(11) 0.0571(9) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.232826 0.521452 0.091304 0.108 Uiso 1 1 calc GR . . . .
H26B H 0.372258 0.501354 0.098420 0.108 Uiso 1 1 calc GR . . . .
H26C H 0.262599 0.476854 -0.011932 0.108 Uiso 1 1 calc GR . . . .
C21 C 0.7517(13) 0.8975(11) 0.8973(9) 0.0689(18) Uani 1 1 d . . . . .
H21A H 0.681018 0.822305 0.880236 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.777841 0.927259 0.971933 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.832133 0.894372 0.877810 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.0155(11) 0.6047(10) 0.1616(9) 0.064(4) Uani 1 1 d . . . . .
H29A H -0.068064 0.580296 0.183443 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.024691 0.539945 0.124574 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.010021 0.657021 0.115804 0.096 Uiso 1 1 calc GR . . . .
C22 C 0.8027(13) 1.0916(10) 0.8665(9) 0.0689(18) Uani 1 1 d . . . . .
H22A H 0.888376 1.089968 0.855588 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.818973 1.123246 0.939519 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.769864 1.137673 0.823004 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.5643(13) 0.9739(11) 0.8633(9) 0.0689(18) Uani 1 1 d . . . . .
H23A H 0.536114 1.030137 0.832867 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.582343 0.991526 0.938628 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.491010 0.900296 0.834692 0.103 Uiso 1 1 calc GR . . . .
C28 C 0.2710(13) 0.6843(12) -0.0082(9) 0.072(2) Uani 1 1 d . . . . .
H28A H 0.309042 0.761116 -0.017237 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.204870 0.678399 0.031322 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.225005 0.633979 -0.076280 0.108 Uiso 1 1 calc GR . . . .
O8 O 0.5395(6) 0.8598(4) 0.6761(4) 0.0303(14) 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
Er2 Er2 3.6415(13) 2_676 ?
Er2 O4 2.266(6) . ?
Er2 O6 2.291(5) 2_676 ?
Er2 O6 2.390(5) . ?
Er2 O5 2.372(5) . ?
Er2 O3 2.308(5) . ?
Er2 O7 2.652(6) . ?
Er2 O7 2.330(5) 2_676 ?
Er2 N4 2.588(7) . ?
Er2 O8 2.280(6) . ?
Er1 O6 2.284(5) . ?
Er1 O1 2.362(6) . ?
Er1 O2 2.330(5) . ?
Er1 O3 2.276(5) . ?
Er1 O10 2.490(5) . ?
Er1 O7 2.275(5) . ?
Er1 N1 2.625(6) . ?
Er1 O11 2.374(6) . ?
Er1 N2 2.451(6) . ?
O4 C18 1.321(10) . ?
O6 O7 1.531(7) . ?
O1 H1 0.880(10) . ?
O1 C1 1.436(9) . ?
O5 H5A 0.9033 . ?
O5 H5B 0.9039 . ?
O2 H2 0.872(10) . ?
O2 C3 1.433(9) . ?
O3 C11 1.300(9) . ?
O10 C24 1.245(10) . ?
O9 C19 1.261(11) . ?
N1 C4 1.468(10) . ?
N1 C5 1.469(9) . ?
N1 C2 1.484(10) . ?
O11 C24 1.262(11) . ?
N2 C6 1.353(9) . ?
N2 C10 1.338(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(10) . ?
N3 N4 1.410(8) . ?
N3 C11 1.280(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.519(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C12 1.281(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.456(11) . ?
O12 H12A 0.8400 . ?
O12 C29 1.357(12) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.502(11) . ?
C6 C7 1.395(11) . ?
C10 C9 1.378(11) . ?
C10 C11 1.507(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.387(11) . ?
C13 C18 1.409(12) . ?
C13 C14 1.404(13) . ?
C24 C25 1.540(14) . ?
C8 H8 0.9500 . ?
C8 C7 1.356(12) . ?
C19 C20 1.532(15) . ?
C19 O8 1.297(11) . ?
C7 H7 0.9500 . ?
C18 C17 1.428(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.356(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(13) . ?
C20 C21 1.537(17) . ?
C20 C22 1.525(17) . ?
C20 C23 1.540(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(14) . ?
C16 H16 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.498(17) . ?
C25 C26 1.641(19) . ?
C25 C28 1.425(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O4 Er2 Er2 124.35(14) . 2_676 ?
O4 Er2 O6 87.36(19) . 2_676 ?
O4 Er2 O6 154.66(19) . . ?
O4 Er2 O5 85.7(2) . . ?
O4 Er2 O3 132.69(19) . . ?
O4 Er2 O7 151.99(18) . . ?
O4 Er2 O7 82.9(2) . 2_676 ?
O4 Er2 N4 70.8(2) . . ?
O4 Er2 O8 88.2(2) . . ?
O6 Er2 Er2 39.92(13) 2_676 2_676 ?
O6 Er2 Er2 37.97(12) . 2_676 ?
O6 Er2 O6 77.89(19) 2_676 . ?
O6 Er2 O5 76.39(19) 2_676 . ?
O6 Er2 O3 135.29(19) 2_676 . ?
O6 Er2 O7 38.69(18) 2_676 2_676 ?
O6 Er2 O7 34.87(16) . . ?
O6 Er2 O7 68.45(17) 2_676 . ?
O6 Er2 N4 148.55(19) 2_676 . ?
O6 Er2 N4 130.11(18) . . ?
O5 Er2 Er2 94.49(14) . 2_676 ?
O5 Er2 O6 110.17(19) . . ?
O5 Er2 O7 75.30(18) . . ?
O5 Er2 N4 79.6(2) . . ?
O3 Er2 Er2 102.74(14) . 2_676 ?
O3 Er2 O6 69.81(17) . . ?
O3 Er2 O5 86.46(19) . . ?
O3 Er2 O7 141.58(19) . 2_676 ?
O3 Er2 O7 67.33(18) . . ?
O3 Er2 N4 61.94(19) . . ?
O7 Er2 Er2 46.61(15) 2_676 2_676 ?
O7 Er2 Er2 39.68(11) . 2_676 ?
O7 Er2 O6 72.64(18) 2_676 . ?
O7 Er2 O5 114.28(19) 2_676 . ?
O7 Er2 O7 86.28(18) 2_676 . ?
O7 Er2 N4 149.5(2) 2_676 . ?
N4 Er2 Er2 163.66(15) . 2_676 ?
N4 Er2 O7 124.09(18) . . ?
O8 Er2 Er2 102.23(15) . 2_676 ?
O8 Er2 O6 81.5(2) . . ?
O8 Er2 O6 119.42(19) . 2_676 ?
O8 Er2 O5 162.8(2) . . ?
O8 Er2 O3 85.9(2) . . ?
O8 Er2 O7 80.83(19) . 2_676 ?
O8 Er2 O7 115.5(2) . . ?
O8 Er2 N4 83.2(2) . . ?
O6 Er1 O1 74.32(18) . . ?
O6 Er1 O2 81.05(19) . . ?
O6 Er1 O10 116.40(18) . . ?
O6 Er1 N1 133.14(19) . . ?
O6 Er1 O11 133.7(2) . . ?
O6 Er1 N2 133.7(2) . . ?
O1 Er1 O10 149.6(2) . . ?
O1 Er1 N1 67.58(19) . . ?
O1 Er1 O11 140.75(19) . . ?
O1 Er1 N2 79.7(2) . . ?
O2 Er1 O1 78.9(2) . . ?
O2 Er1 O10 129.4(2) . . ?
O2 Er1 N1 65.98(19) . . ?
O2 Er1 O11 79.9(2) . . ?
O2 Er1 N2 130.37(19) . . ?
O3 Er1 O6 72.28(18) . . ?
O3 Er1 O1 81.1(2) . . ?
O3 Er1 O2 150.11(19) . . ?
O3 Er1 O10 76.1(2) . . ?
O3 Er1 N1 125.0(2) . . ?
O3 Er1 O11 128.6(2) . . ?
O3 Er1 N2 66.30(19) . . ?
O10 Er1 N1 110.26(19) . . ?
O7 Er1 O6 39.25(18) . . ?
O7 Er1 O1 113.29(18) . . ?
O7 Er1 O2 93.08(19) . . ?
O7 Er1 O3 74.8(2) . . ?
O7 Er1 O10 79.91(18) . . ?
O7 Er1 N1 158.8(2) . . ?
O7 Er1 O11 100.5(2) . . ?
O7 Er1 N2 136.5(2) . . ?
O11 Er1 O10 53.1(2) . . ?
O11 Er1 N1 73.7(2) . . ?
O11 Er1 N2 89.5(2) . . ?
N2 Er1 O10 72.82(19) . . ?
N2 Er1 N1 64.5(2) . . ?
C18 O4 Er2 141.7(5) . . ?
Er2 O6 Er2 102.11(19) 2_676 . ?
Er1 O6 Er2 128.2(2) . 2_676 ?
Er1 O6 Er2 106.1(2) . . ?
O7 O6 Er2 72.0(3) . 2_676 ?
O7 O6 Er2 81.9(3) . . ?
O7 O6 Er1 70.1(3) . . ?
Er1 O1 H1 127(2) . . ?
C1 O1 Er1 119.7(5) . . ?
C1 O1 H1 105.8(18) . . ?
Er2 O5 H5A 110.7 . . ?
Er2 O5 H5B 111.1 . . ?
H5A O5 H5B 107.7 . . ?
Er1 O2 H2 123.4(16) . . ?
C3 O2 Er1 126.8(4) . . ?
C3 O2 H2 108.2(16) . . ?
Er1 O3 Er2 109.1(2) . . ?
C11 O3 Er2 125.0(5) . . ?
C11 O3 Er1 125.8(5) . . ?
C24 O10 Er1 90.1(5) . . ?
Er2 O7 Er2 93.72(18) 2_676 . ?
Er1 O7 Er2 98.3(2) . . ?
Er1 O7 Er2 126.7(2) . 2_676 ?
O6 O7 Er2 63.2(3) . . ?
O6 O7 Er2 69.3(3) . 2_676 ?
O6 O7 Er1 70.7(3) . . ?
C4 N1 Er1 105.4(4) . . ?
C4 N1 C5 110.2(6) . . ?
C4 N1 C2 113.4(6) . . ?
C5 N1 Er1 108.2(4) . . ?
C5 N1 C2 108.9(6) . . ?
C2 N1 Er1 110.6(4) . . ?
C24 O11 Er1 95.1(5) . . ?
C6 N2 Er1 122.5(5) . . ?
C10 N2 Er1 118.7(5) . . ?
C10 N2 C6 118.8(7) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
O1 C1 C2 108.1(6) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C11 N3 N4 109.9(6) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C3 112.6(6) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
O2 C3 C4 107.7(6) . . ?
O2 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 N4 Er2 117.5(5) . . ?
C12 N4 Er2 131.2(5) . . ?
C12 N4 N3 111.2(7) . . ?
N4 C12 H12 116.8 . . ?
N4 C12 C13 126.4(8) . . ?
C13 C12 H12 116.8 . . ?
C29 O12 H12A 109.5 . . ?
N1 C5 H5C 109.4 . . ?
N1 C5 H5D 109.4 . . ?
N1 C5 C6 111.3(6) . . ?
H5C C5 H5D 108.0 . . ?
C6 C5 H5C 109.4 . . ?
C6 C5 H5D 109.4 . . ?
N2 C6 C5 115.2(7) . . ?
N2 C6 C7 119.9(7) . . ?
C7 C6 C5 124.8(7) . . ?
N2 C10 C9 123.5(7) . . ?
N2 C10 C11 113.2(7) . . ?
C9 C10 C11 123.1(8) . . ?
N1 C2 C1 113.1(6) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.5(8) . . ?
C8 C9 H9 121.3 . . ?
O3 C11 C10 115.1(7) . . ?
N3 C11 O3 125.5(7) . . ?
N3 C11 C10 119.4(7) . . ?
C18 C13 C12 123.1(8) . . ?
C14 C13 C12 116.7(8) . . ?
C14 C13 C18 120.1(8) . . ?
O10 C24 O11 120.4(8) . . ?
O10 C24 C25 119.4(9) . . ?
O11 C24 C25 120.1(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.2 . . ?
O9 C19 C20 112.8(9) . . ?
O9 C19 O8 131.9(9) . . ?
O8 C19 C20 114.9(9) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
O4 C18 C13 122.8(7) . . ?
O4 C18 C17 120.6(8) . . ?
C13 C18 C17 116.6(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17 119.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(9) . . ?
C15 C14 H14 119.3 . . ?
C19 C20 C21 107.5(9) . . ?
C19 C20 C23 110.7(10) . . ?
C21 C20 C23 109.9(12) . . ?
C22 C20 C19 108.8(11) . . ?
C22 C20 C21 110.0(10) . . ?
C22 C20 C23 109.9(10) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(10) . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 122.7(9) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C24 C25 C26 105.3(10) . . ?
C27 C25 C24 111.2(10) . . ?
C27 C25 C26 103.6(10) . . ?
C28 C25 C24 112.6(10) . . ?
C28 C25 C27 117.5(12) . . ?
C28 C25 C26 105.3(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 O8 Er2 126.6(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.141 0.251 0.980 25.7 1.8 ?
2 -0.141 0.749 0.020 25.7 2.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_1augb_0m            
;
RESPONSE:There are no suitable accpotors around this hydrogen atom. 
;
_vrf_PLAT971_1augb_0m            
;
RESPONSE:The alert is generated because of residual density close
 to Oxygen atom. It doesn't belong to any unassigned atoms.  
;
